Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615020259/wf5120sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520615020259/wf5120HTP_sl8-350sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520615020259/wf5120RTP_newsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520615020259/wf5120MTP_sl8mtsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520615020259/wf5120LTP_sl8ltsup5.hkl | |
Graphic Interchange Format (GIF) image https://doi.org/10.1107/S2052520615020259/wf5120sup6.gif | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520615020259/wf5120sup7.pdf |
CCDC references: 1041936; 1041937; 1041938; 1041939
Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for HTP_sl8-350; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) for RTP_new, MTP_sl8mt, LTP_sl8lt. Cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for HTP_sl8-350; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) for RTP_new, MTP_sl8mt, LTP_sl8lt. Data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for HTP_sl8-350; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) for RTP_new, MTP_sl8mt, LTP_sl8lt. For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013).
C5H10O6P·H4N | Dx = 1.437 Mg m−3 |
Mr = 215.14 | Melting point = 444–448 K |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71073 Å |
a = 11.910 (5) Å | Cell parameters from 4955 reflections |
b = 19.682 (8) Å | θ = 2.8–28.8° |
c = 25.516 (9) Å | µ = 0.28 mm−1 |
β = 93.74 (3)° | T = 350 K |
V = 5969 (4) Å3 | Plate, colourless |
Z = 24 | 0.40 × 0.23 × 0.10 mm |
F(000) = 2736 |
Xcalibur R kappa-geometry diffractometer with a Ruby CCD camera | 3275 reflections with I > 2σ(I) |
Radiation source: Enhance (Mo) X-ray Source | Rint = 0.190 |
ω scans | θmax = 25.0°, θmin = 2.8° |
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | h = −14→14 |
Tmin = 0.458, Tmax = 1.000 | k = −23→23 |
81666 measured reflections | l = −30→30 |
10503 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.077 | Hydrogen site location: mixed |
wR(F2) = 0.177 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.035P)2] where P = (Fo2 + 2Fc2)/3 |
10503 reflections | (Δ/σ)max < 0.001 |
844 parameters | Δρmax = 0.34 e Å−3 |
1050 restraints | Δρmin = −0.20 e Å−3 |
C5H10O6P·H4N | V = 5969 (4) Å3 |
Mr = 215.14 | Z = 24 |
Monoclinic, P21/a | Mo Kα radiation |
a = 11.910 (5) Å | µ = 0.28 mm−1 |
b = 19.682 (8) Å | T = 350 K |
c = 25.516 (9) Å | 0.40 × 0.23 × 0.10 mm |
β = 93.74 (3)° |
Xcalibur R kappa-geometry diffractometer with a Ruby CCD camera | 10503 independent reflections |
Absorption correction: multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | 3275 reflections with I > 2σ(I) |
Tmin = 0.458, Tmax = 1.000 | Rint = 0.190 |
81666 measured reflections |
R[F2 > 2σ(F2)] = 0.077 | 1050 restraints |
wR(F2) = 0.177 | H-atom parameters constrained |
S = 1.00 | Δρmax = 0.34 e Å−3 |
10503 reflections | Δρmin = −0.20 e Å−3 |
844 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
P1A | 0.4294 (3) | 0.37324 (18) | 0.17633 (13) | 0.0457 (10) | 0.749 (7) |
O1A | 0.4393 (4) | 0.3858 (3) | 0.11577 (18) | 0.0581 (18) | 0.749 (7) |
O21A | 0.5524 (5) | 0.2278 (3) | 0.0690 (3) | 0.0672 (19) | 0.749 (7) |
O22A | 0.6599 (5) | 0.3204 (3) | 0.1023 (3) | 0.078 (2) | 0.749 (7) |
O3A | 0.5340 (4) | 0.3259 (3) | 0.19108 (16) | 0.0544 (18) | 0.749 (7) |
O4A | 0.3227 (4) | 0.3364 (4) | 0.1857 (3) | 0.063 (2) | 0.749 (7) |
O5A | 0.4539 (7) | 0.4388 (3) | 0.2038 (3) | 0.075 (3) | 0.749 (7) |
C1A | 0.4542 (6) | 0.3270 (3) | 0.0826 (2) | 0.058 (2) | 0.749 (7) |
H1A1 | 0.4637 | 0.3421 | 0.0470 | 0.070* | 0.749 (7) |
H1A2 | 0.3871 | 0.2990 | 0.0820 | 0.070* | 0.749 (7) |
C2A | 0.5558 (6) | 0.2844 (3) | 0.1017 (3) | 0.055 (2) | 0.749 (7) |
C3A | 0.5454 (6) | 0.2657 (4) | 0.1586 (3) | 0.062 (2) | 0.749 (7) |
H3A1 | 0.4802 | 0.2367 | 0.1614 | 0.075* | 0.749 (7) |
H3A2 | 0.6114 | 0.2404 | 0.1713 | 0.075* | 0.749 (7) |
C4A | 0.6215 (8) | 0.1713 (4) | 0.0851 (3) | 0.074 (3) | 0.749 (7) |
H4A1 | 0.6124 | 0.1358 | 0.0594 | 0.111* | 0.749 (7) |
H4A2 | 0.5998 | 0.1549 | 0.1184 | 0.111* | 0.749 (7) |
H4A3 | 0.6989 | 0.1853 | 0.0883 | 0.111* | 0.749 (7) |
C5A | 0.6968 (8) | 0.3407 (5) | 0.0547 (3) | 0.094 (4) | 0.749 (7) |
H5A1 | 0.7653 | 0.3661 | 0.0605 | 0.141* | 0.749 (7) |
H5A2 | 0.6405 | 0.3688 | 0.0369 | 0.141* | 0.749 (7) |
H5A3 | 0.7101 | 0.3015 | 0.0337 | 0.141* | 0.749 (7) |
P10A | 0.4082 (10) | 0.3633 (7) | 0.1756 (4) | 0.055 (3)* | 0.251 (7) |
O10A | 0.4093 (9) | 0.3590 (7) | 0.1138 (4) | 0.051 (4)* | 0.251 (7) |
O23A | 0.5543 (14) | 0.2449 (8) | 0.0672 (7) | 0.059 (4)* | 0.251 (7) |
O24A | 0.7010 (10) | 0.3008 (9) | 0.1161 (6) | 0.074 (5)* | 0.251 (7) |
O30A | 0.5180 (11) | 0.3221 (10) | 0.1938 (4) | 0.056 (5)* | 0.251 (7) |
O40A | 0.3066 (12) | 0.3286 (11) | 0.1942 (6) | 0.048 (6)* | 0.251 (7) |
O50A | 0.4316 (19) | 0.4351 (8) | 0.1909 (7) | 0.050 (6)* | 0.251 (7) |
C10A | 0.5183 (11) | 0.3555 (7) | 0.0917 (5) | 0.062 (5)* | 0.251 (7) |
H10A | 0.5628 | 0.3946 | 0.1034 | 0.074* | 0.251 (7) |
H10B | 0.5079 | 0.3576 | 0.0537 | 0.074* | 0.251 (7) |
C20A | 0.5824 (10) | 0.2907 (7) | 0.1074 (5) | 0.063 (4)* | 0.251 (7) |
C30A | 0.5473 (13) | 0.2662 (7) | 0.1599 (6) | 0.064 (5)* | 0.251 (7) |
H30A | 0.4830 | 0.2362 | 0.1544 | 0.077* | 0.251 (7) |
H30B | 0.6083 | 0.2403 | 0.1771 | 0.077* | 0.251 (7) |
C40A | 0.625 (2) | 0.1867 (10) | 0.0633 (10) | 0.081 (7)* | 0.251 (7) |
H40A | 0.5989 | 0.1602 | 0.0333 | 0.122* | 0.251 (7) |
H40B | 0.6219 | 0.1598 | 0.0945 | 0.122* | 0.251 (7) |
H40C | 0.7008 | 0.2011 | 0.0594 | 0.122* | 0.251 (7) |
C50A | 0.7570 (15) | 0.3260 (16) | 0.0746 (9) | 0.093 (9)* | 0.251 (7) |
H50A | 0.8350 | 0.3322 | 0.0854 | 0.140* | 0.251 (7) |
H50B | 0.7247 | 0.3688 | 0.0637 | 0.140* | 0.251 (7) |
H50C | 0.7503 | 0.2944 | 0.0459 | 0.140* | 0.251 (7) |
P1B | 0.91321 (12) | 0.46573 (8) | 0.16897 (7) | 0.0502 (5) | |
O1B | 1.0299 (3) | 0.5026 (2) | 0.18231 (13) | 0.0551 (11) | |
O21B | 1.0579 (3) | 0.6191 (2) | 0.07557 (16) | 0.0771 (13) | |
O22B | 1.1201 (3) | 0.50588 (19) | 0.07739 (15) | 0.0655 (12) | |
O3B | 0.9080 (3) | 0.4633 (2) | 0.10615 (13) | 0.0558 (11) | |
O4B | 0.8180 (3) | 0.50830 (18) | 0.18661 (13) | 0.0568 (11) | |
O5B | 0.9265 (3) | 0.39603 (18) | 0.18949 (15) | 0.0646 (12) | |
C1B | 1.0530 (5) | 0.5654 (3) | 0.1549 (2) | 0.0593 (17) | |
H1B1 | 1.1277 | 0.5815 | 0.1661 | 0.071* | |
H1B2 | 0.9991 | 0.5999 | 0.1637 | 0.071* | |
C2B | 1.0454 (4) | 0.55369 (18) | 0.0965 (2) | 0.0534 (16) | |
C3B | 0.9311 (5) | 0.5248 (3) | 0.0794 (2) | 0.0618 (18) | |
H3B1 | 0.8736 | 0.5581 | 0.0862 | 0.074* | |
H3B2 | 0.9277 | 0.5163 | 0.0419 | 0.074* | |
C5B | 1.2327 (4) | 0.5151 (4) | 0.0922 (3) | 0.120 (3) | |
H5B1 | 1.2762 | 0.4804 | 0.0765 | 0.181* | |
H5B2 | 1.2438 | 0.5124 | 0.1297 | 0.181* | |
H5B3 | 1.2563 | 0.5590 | 0.0806 | 0.181* | |
C4B | 1.0700 (8) | 0.6263 (4) | 0.0225 (2) | 0.131 (5) | 0.912 (11) |
H4B1 | 1.0572 | 0.6729 | 0.0125 | 0.197* | 0.912 (11) |
H4B2 | 1.0165 | 0.5978 | 0.0033 | 0.197* | 0.912 (11) |
H4B3 | 1.1449 | 0.6133 | 0.0148 | 0.197* | 0.912 (11) |
C40B | 1.165 (2) | 0.639 (3) | 0.065 (3) | 0.07 (3)* | 0.088 (11) |
H40D | 1.1818 | 0.6821 | 0.0806 | 0.112* | 0.088 (11) |
H40E | 1.1698 | 0.6421 | 0.0274 | 0.112* | 0.088 (11) |
H40F | 1.2183 | 0.6056 | 0.0786 | 0.112* | 0.088 (11) |
P1C | 0.41138 (13) | 0.69487 (9) | 0.17327 (7) | 0.0570 (5) | |
O1C | 0.4012 (3) | 0.6930 (2) | 0.11101 (15) | 0.0734 (13) | |
O21C | 0.5465 (4) | 0.5897 (2) | 0.05551 (17) | 0.0826 (14) | |
O22C | 0.6928 (3) | 0.6499 (2) | 0.09944 (18) | 0.0907 (15) | |
O3C | 0.5237 (3) | 0.6526 (2) | 0.18580 (14) | 0.0654 (12) | |
O4C | 0.3119 (3) | 0.6578 (2) | 0.19069 (15) | 0.0706 (13) | |
O5C | 0.4332 (3) | 0.7638 (2) | 0.19335 (16) | 0.0799 (14) | |
C1C | 0.5024 (5) | 0.6976 (3) | 0.0861 (2) | 0.081 (2) | |
H1C1 | 0.5432 | 0.7377 | 0.0988 | 0.098* | |
H1C2 | 0.4859 | 0.7028 | 0.0486 | 0.098* | |
C2C | 0.5764 (5) | 0.6349 (4) | 0.0962 (3) | 0.0672 (19) | |
C3C | 0.5513 (5) | 0.6035 (4) | 0.1489 (2) | 0.091 (2) | |
H3C1 | 0.4893 | 0.5718 | 0.1436 | 0.109* | |
H3C2 | 0.6167 | 0.5783 | 0.1626 | 0.109* | |
C4C | 0.6025 (6) | 0.5233 (4) | 0.0604 (3) | 0.129 (3) | |
H4C1 | 0.5786 | 0.4954 | 0.0309 | 0.193* | |
H4C2 | 0.5830 | 0.5016 | 0.0922 | 0.193* | |
H4C3 | 0.6825 | 0.5295 | 0.0612 | 0.193* | |
C5C | 0.7335 (5) | 0.6820 (4) | 0.0559 (3) | 0.133 (3) | |
H5C1 | 0.8131 | 0.6892 | 0.0619 | 0.199* | |
H5C2 | 0.6964 | 0.7249 | 0.0505 | 0.199* | |
H5C3 | 0.7193 | 0.6539 | 0.0254 | 0.199* | |
P1D | 0.5912 (3) | 0.6363 (2) | 0.33217 (14) | 0.035 (2)* | 0.511 (5) |
O1D | 0.4655 (5) | 0.6654 (4) | 0.3192 (2) | 0.048 (3)* | 0.511 (5) |
O21D | 0.4419 (7) | 0.7896 (4) | 0.4229 (3) | 0.101 (3)* | 0.511 (5) |
O22D | 0.3787 (6) | 0.6753 (4) | 0.4238 (3) | 0.080 (3)* | 0.511 (5) |
O3D | 0.6078 (5) | 0.6441 (4) | 0.39435 (19) | 0.047 (3)* | 0.511 (5) |
O4D | 0.6747 (6) | 0.6798 (4) | 0.3069 (3) | 0.068 (4)* | 0.511 (5) |
O5D | 0.5833 (7) | 0.5626 (3) | 0.3182 (3) | 0.053 (3)* | 0.511 (5) |
C1D | 0.4351 (7) | 0.7262 (4) | 0.3429 (3) | 0.080 (5)* | 0.511 (5) |
H1D1 | 0.3562 | 0.7357 | 0.3340 | 0.096* | 0.511 (5) |
H1D2 | 0.4791 | 0.7634 | 0.3299 | 0.096* | 0.511 (5) |
C2D | 0.4563 (6) | 0.7207 (5) | 0.4041 (3) | 0.061 (3)* | 0.511 (5) |
C3D | 0.5764 (7) | 0.6956 (4) | 0.4200 (3) | 0.071 (4)* | 0.511 (5) |
H3D1 | 0.6288 | 0.7325 | 0.4153 | 0.086* | 0.511 (5) |
H3D2 | 0.5806 | 0.6842 | 0.4571 | 0.086* | 0.511 (5) |
C4D | 0.4252 (13) | 0.7963 (7) | 0.4761 (5) | 0.135 (6)* | 0.511 (5) |
H4D1 | 0.4132 | 0.8433 | 0.4842 | 0.202* | 0.511 (5) |
H4D2 | 0.4903 | 0.7799 | 0.4964 | 0.202* | 0.511 (5) |
H4D3 | 0.3605 | 0.7703 | 0.4844 | 0.202* | 0.511 (5) |
C5D | 0.2648 (9) | 0.6817 (8) | 0.4023 (5) | 0.116 (6)* | 0.511 (5) |
H5D1 | 0.2194 | 0.6469 | 0.4167 | 0.174* | 0.511 (5) |
H5D2 | 0.2628 | 0.6769 | 0.3648 | 0.174* | 0.511 (5) |
H5D3 | 0.2360 | 0.7255 | 0.4111 | 0.174* | 0.511 (5) |
P10D | 0.5921 (4) | 0.6364 (3) | 0.32853 (19) | 0.074 (3)* | 0.489 (5) |
O10D | 0.4832 (5) | 0.6837 (4) | 0.31423 (19) | 0.042 (3)* | 0.489 (5) |
O23D | 0.4483 (6) | 0.7431 (4) | 0.4450 (2) | 0.083 (3)* | 0.489 (5) |
O24D | 0.3109 (7) | 0.6744 (5) | 0.3990 (3) | 0.092 (3)* | 0.489 (5) |
O30D | 0.5887 (6) | 0.6285 (4) | 0.3907 (2) | 0.062 (3)* | 0.489 (5) |
O40D | 0.6966 (6) | 0.6733 (4) | 0.3164 (3) | 0.054 (4)* | 0.489 (5) |
O50D | 0.5651 (7) | 0.5698 (4) | 0.3027 (3) | 0.066 (4)* | 0.489 (5) |
C10D | 0.4543 (7) | 0.7313 (4) | 0.3520 (3) | 0.034 (3)* | 0.489 (5) |
H10C | 0.3901 | 0.7578 | 0.3384 | 0.041* | 0.489 (5) |
H10D | 0.5167 | 0.7621 | 0.3597 | 0.041* | 0.489 (5) |
C20D | 0.4245 (7) | 0.6937 (4) | 0.4035 (3) | 0.060 (3)* | 0.489 (5) |
C30D | 0.4977 (7) | 0.6300 (4) | 0.4145 (3) | 0.070 (4)* | 0.489 (5) |
H30C | 0.5166 | 0.6271 | 0.4520 | 0.084* | 0.489 (5) |
H30D | 0.4535 | 0.5902 | 0.4044 | 0.084* | 0.489 (5) |
C40D | 0.3916 (13) | 0.8048 (6) | 0.4392 (5) | 0.106 (5)* | 0.489 (5) |
H40G | 0.4115 | 0.8334 | 0.4688 | 0.160* | 0.489 (5) |
H40H | 0.3119 | 0.7968 | 0.4371 | 0.160* | 0.489 (5) |
H40I | 0.4122 | 0.8268 | 0.4076 | 0.160* | 0.489 (5) |
C50D | 0.2671 (9) | 0.6461 (7) | 0.4453 (4) | 0.104 (5)* | 0.489 (5) |
H50D | 0.1896 | 0.6340 | 0.4380 | 0.157* | 0.489 (5) |
H50E | 0.2728 | 0.6791 | 0.4730 | 0.157* | 0.489 (5) |
H50F | 0.3095 | 0.6064 | 0.4558 | 0.157* | 0.489 (5) |
P1E | 1.0856 (4) | 0.5292 (3) | 0.32618 (18) | 0.0560 (15) | 0.624 (7) |
O1E | 1.0929 (5) | 0.5270 (3) | 0.3884 (2) | 0.059 (2) | 0.624 (7) |
O21E | 0.9503 (6) | 0.4184 (4) | 0.4414 (3) | 0.087 (3) | 0.624 (7) |
O22E | 0.8037 (6) | 0.4744 (4) | 0.3939 (3) | 0.072 (2) | 0.624 (7) |
O3E | 0.9772 (6) | 0.4826 (4) | 0.3119 (2) | 0.050 (2) | 0.624 (7) |
O4E | 1.1872 (6) | 0.4975 (5) | 0.3070 (4) | 0.075 (3) | 0.624 (7) |
O5E | 1.0562 (8) | 0.5996 (4) | 0.3077 (4) | 0.071 (3) | 0.624 (7) |
C1E | 0.9859 (6) | 0.5297 (4) | 0.4111 (3) | 0.074 (3) | 0.624 (7) |
H1E1 | 0.9426 | 0.5678 | 0.3966 | 0.089* | 0.624 (7) |
H1E2 | 0.9971 | 0.5362 | 0.4488 | 0.089* | 0.624 (7) |
C2E | 0.9213 (6) | 0.4631 (4) | 0.3995 (3) | 0.060 (3) | 0.624 (7) |
C3E | 0.9521 (7) | 0.4317 (4) | 0.3475 (3) | 0.055 (3) | 0.624 (7) |
H3E1 | 1.0166 | 0.4020 | 0.3536 | 0.066* | 0.624 (7) |
H3E2 | 0.8896 | 0.4046 | 0.3329 | 0.066* | 0.624 (7) |
C4E | 0.9063 (12) | 0.3525 (6) | 0.4398 (6) | 0.121 (5) | 0.624 (7) |
H4E1 | 0.9322 | 0.3284 | 0.4710 | 0.181* | 0.624 (7) |
H4E2 | 0.9309 | 0.3292 | 0.4095 | 0.181* | 0.624 (7) |
H4E3 | 0.8256 | 0.3546 | 0.4377 | 0.181* | 0.624 (7) |
C5E | 0.7585 (9) | 0.5102 (7) | 0.4369 (4) | 0.103 (4) | 0.624 (7) |
H5E1 | 0.6792 | 0.5170 | 0.4297 | 0.154* | 0.624 (7) |
H5E2 | 0.7951 | 0.5535 | 0.4413 | 0.154* | 0.624 (7) |
H5E3 | 0.7711 | 0.4842 | 0.4686 | 0.154* | 0.624 (7) |
P10E | 1.0665 (7) | 0.5371 (5) | 0.3220 (3) | 0.050 (3)* | 0.376 (7) |
O10E | 1.0568 (8) | 0.5524 (4) | 0.3825 (3) | 0.065 (4)* | 0.376 (7) |
O23E | 0.9444 (11) | 0.3932 (6) | 0.4286 (5) | 0.091 (4)* | 0.376 (7) |
O24E | 0.8446 (9) | 0.4910 (6) | 0.4026 (5) | 0.077 (3)* | 0.376 (7) |
O30E | 0.9575 (9) | 0.4909 (6) | 0.3086 (3) | 0.054 (4)* | 0.376 (7) |
O40E | 1.1701 (9) | 0.4981 (8) | 0.3150 (5) | 0.050 (4)* | 0.376 (7) |
O50E | 1.0491 (13) | 0.6015 (6) | 0.2912 (5) | 0.069 (5)* | 0.376 (7) |
C10E | 1.0499 (8) | 0.4931 (5) | 0.4149 (4) | 0.069 (4)* | 0.376 (7) |
H10E | 1.0470 | 0.5066 | 0.4514 | 0.083* | 0.376 (7) |
H10F | 1.1161 | 0.4651 | 0.4118 | 0.083* | 0.376 (7) |
C20E | 0.9436 (9) | 0.4525 (5) | 0.3975 (4) | 0.059 (4)* | 0.376 (7) |
C30E | 0.9425 (11) | 0.4333 (5) | 0.3393 (4) | 0.062 (4)* | 0.376 (7) |
H30E | 1.0023 | 0.4009 | 0.3341 | 0.075* | 0.376 (7) |
H30F | 0.8714 | 0.4118 | 0.3285 | 0.075* | 0.376 (7) |
C40E | 0.8690 (16) | 0.3410 (7) | 0.4141 (7) | 0.082 (6)* | 0.376 (7) |
H40J | 0.8751 | 0.3055 | 0.4400 | 0.123* | 0.376 (7) |
H40K | 0.8866 | 0.3230 | 0.3806 | 0.123* | 0.376 (7) |
H40L | 0.7937 | 0.3585 | 0.4117 | 0.123* | 0.376 (7) |
C50E | 0.8160 (16) | 0.5023 (13) | 0.4558 (6) | 0.140 (9)* | 0.376 (7) |
H50G | 0.7483 | 0.5288 | 0.4558 | 0.210* | 0.376 (7) |
H50H | 0.8762 | 0.5263 | 0.4746 | 0.210* | 0.376 (7) |
H50I | 0.8045 | 0.4594 | 0.4726 | 0.210* | 0.376 (7) |
P1F | 0.5818 (4) | 0.2959 (3) | 0.32627 (17) | 0.043 (2) | 0.571 (6) |
O1F | 0.4618 (5) | 0.3335 (4) | 0.3153 (2) | 0.046 (2) | 0.571 (6) |
O21F | 0.4518 (8) | 0.4457 (4) | 0.4267 (4) | 0.086 (3) | 0.571 (6) |
O22F | 0.3771 (5) | 0.3366 (4) | 0.4195 (3) | 0.074 (3) | 0.571 (6) |
O3F | 0.5952 (5) | 0.2921 (3) | 0.3888 (2) | 0.0424 (19) | 0.571 (6) |
O4F | 0.6731 (5) | 0.3373 (4) | 0.3057 (3) | 0.046 (2) | 0.571 (6) |
O5F | 0.5654 (9) | 0.2246 (4) | 0.3074 (4) | 0.067 (4) | 0.571 (6) |
C1F | 0.4428 (7) | 0.3933 (4) | 0.3439 (3) | 0.046 (3) | 0.571 (6) |
H1F1 | 0.3673 | 0.4097 | 0.3348 | 0.056* | 0.571 (6) |
H1F2 | 0.4955 | 0.4281 | 0.3345 | 0.056* | 0.571 (6) |
C2F | 0.4568 (6) | 0.3802 (4) | 0.4023 (3) | 0.050 (3) | 0.571 (6) |
C3F | 0.5770 (7) | 0.3522 (5) | 0.4151 (3) | 0.064 (3) | 0.571 (6) |
H3F1 | 0.6316 | 0.3858 | 0.4053 | 0.077* | 0.571 (6) |
H3F2 | 0.5883 | 0.3445 | 0.4526 | 0.077* | 0.571 (6) |
C4F | 0.4391 (12) | 0.4549 (6) | 0.4754 (4) | 0.144 (7) | 0.571 (6) |
H4F1 | 0.4370 | 0.5028 | 0.4826 | 0.216* | 0.571 (6) |
H4F2 | 0.5009 | 0.4346 | 0.4958 | 0.216* | 0.571 (6) |
H4F3 | 0.3699 | 0.4344 | 0.4845 | 0.216* | 0.571 (6) |
C5F | 0.2581 (7) | 0.3488 (7) | 0.4034 (5) | 0.118 (5) | 0.571 (6) |
H5F1 | 0.2125 | 0.3146 | 0.4185 | 0.177* | 0.571 (6) |
H5F2 | 0.2476 | 0.3468 | 0.3658 | 0.177* | 0.571 (6) |
H5F3 | 0.2363 | 0.3928 | 0.4153 | 0.177* | 0.571 (6) |
P10F | 0.5774 (6) | 0.2953 (4) | 0.3248 (3) | 0.057 (3)* | 0.429 (6) |
O10F | 0.4765 (7) | 0.3466 (6) | 0.3063 (3) | 0.044 (3)* | 0.429 (6) |
O23F | 0.4371 (10) | 0.4419 (5) | 0.4245 (5) | 0.085 (4)* | 0.429 (6) |
O24F | 0.3371 (7) | 0.3459 (6) | 0.3958 (3) | 0.091 (4)* | 0.429 (6) |
O30F | 0.5551 (7) | 0.2810 (4) | 0.3848 (3) | 0.047 (3)* | 0.429 (6) |
O40F | 0.6880 (6) | 0.3287 (6) | 0.3206 (4) | 0.038 (4)* | 0.429 (6) |
O50F | 0.5535 (11) | 0.2303 (5) | 0.2961 (4) | 0.056 (4)* | 0.429 (6) |
C10F | 0.4588 (9) | 0.4032 (5) | 0.3387 (4) | 0.045 (4)* | 0.429 (6) |
H10G | 0.3951 | 0.4292 | 0.3240 | 0.055* | 0.429 (6) |
H10H | 0.5246 | 0.4323 | 0.3399 | 0.055* | 0.429 (6) |
C20F | 0.4366 (8) | 0.3809 (5) | 0.3938 (4) | 0.055 (4)* | 0.429 (6) |
C30F | 0.5378 (9) | 0.3375 (6) | 0.4153 (4) | 0.077 (4)* | 0.429 (6) |
H30G | 0.6051 | 0.3654 | 0.4170 | 0.092* | 0.429 (6) |
H30H | 0.5248 | 0.3230 | 0.4507 | 0.092* | 0.429 (6) |
C40F | 0.3715 (10) | 0.4921 (6) | 0.4146 (5) | 0.070 (5)* | 0.429 (6) |
H40M | 0.3836 | 0.5258 | 0.4416 | 0.105* | 0.429 (6) |
H40N | 0.2948 | 0.4769 | 0.4137 | 0.105* | 0.429 (6) |
H40O | 0.3866 | 0.5114 | 0.3813 | 0.105* | 0.429 (6) |
C50F | 0.3002 (12) | 0.3249 (9) | 0.4472 (5) | 0.112 (7)* | 0.429 (6) |
H50J | 0.2298 | 0.3012 | 0.4424 | 0.168* | 0.429 (6) |
H50K | 0.2909 | 0.3644 | 0.4686 | 0.168* | 0.429 (6) |
H50L | 0.3557 | 0.2955 | 0.4641 | 0.168* | 0.429 (6) |
N1 | 0.8452 (3) | 0.2877 (2) | 0.24735 (15) | 0.0610 (14) | |
H1N | 0.8569 | 0.3234 | 0.2263 | 0.092* | |
H2N | 0.8287 | 0.2507 | 0.2276 | 0.092* | |
H3N | 0.7874 | 0.2970 | 0.2673 | 0.092* | |
H4N | 0.9077 | 0.2798 | 0.2682 | 0.092* | |
N2 | 1.1450 (3) | 0.3796 (2) | 0.24714 (16) | 0.0651 (15) | |
H5N | 1.2029 | 0.3686 | 0.2278 | 0.098* | |
H6N | 1.1292 | 0.3442 | 0.2678 | 0.098* | |
H7N | 1.1636 | 0.4159 | 0.2673 | 0.098* | |
H8N | 1.0841 | 0.3895 | 0.2257 | 0.098* | |
N3 | 0.6609 (3) | 0.4587 (2) | 0.25482 (16) | 0.0700 (16) | |
H9N | 0.6742 | 0.4207 | 0.2739 | 0.105* | |
H10N | 0.7218 | 0.4685 | 0.2371 | 0.105* | |
H11N | 0.6466 | 0.4934 | 0.2763 | 0.105* | |
H12N | 0.6012 | 0.4520 | 0.2319 | 0.105* | |
N4 | 0.3614 (3) | 0.5448 (2) | 0.25624 (15) | 0.0612 (14) | |
H13N | 0.3811 | 0.5087 | 0.2372 | 0.092* | |
H14N | 0.3482 | 0.5807 | 0.2349 | 0.092* | |
H15N | 0.2986 | 0.5349 | 0.2725 | 0.092* | |
H16N | 0.4175 | 0.5548 | 0.2803 | 0.092* | |
N5 | 0.8468 (3) | 0.6265 (2) | 0.24680 (16) | 0.0711 (15) | |
H17N | 0.8289 | 0.5935 | 0.2233 | 0.107* | |
H18N | 0.7864 | 0.6363 | 0.2649 | 0.107* | |
H19N | 0.9036 | 0.6124 | 0.2691 | 0.107* | |
H20N | 0.8682 | 0.6640 | 0.2298 | 0.107* | |
N6 | 1.1404 (3) | 0.7086 (2) | 0.24867 (17) | 0.0751 (16) | |
H21N | 1.1591 | 0.7459 | 0.2677 | 0.113* | |
H22N | 1.1972 | 0.6977 | 0.2286 | 0.113* | |
H23N | 1.1275 | 0.6739 | 0.2704 | 0.113* | |
H24N | 1.0779 | 0.7171 | 0.2280 | 0.113* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1A | 0.0403 (16) | 0.0356 (17) | 0.0639 (18) | 0.0017 (13) | 0.0228 (13) | −0.0022 (12) |
O1A | 0.064 (4) | 0.054 (4) | 0.059 (3) | 0.011 (3) | 0.025 (3) | 0.014 (3) |
O21A | 0.073 (4) | 0.061 (4) | 0.069 (3) | 0.013 (3) | 0.016 (3) | −0.032 (3) |
O22A | 0.066 (4) | 0.080 (4) | 0.090 (4) | −0.022 (3) | 0.035 (3) | −0.009 (3) |
O3A | 0.053 (3) | 0.069 (4) | 0.043 (3) | 0.002 (3) | 0.017 (2) | −0.019 (3) |
O4A | 0.043 (3) | 0.069 (4) | 0.082 (5) | −0.002 (3) | 0.036 (3) | 0.010 (3) |
O5A | 0.092 (6) | 0.048 (4) | 0.088 (5) | −0.007 (3) | 0.025 (4) | −0.030 (3) |
C1A | 0.060 (4) | 0.070 (5) | 0.046 (4) | 0.002 (4) | 0.010 (3) | −0.005 (4) |
C2A | 0.050 (4) | 0.058 (5) | 0.061 (4) | −0.001 (4) | 0.030 (4) | −0.006 (4) |
C3A | 0.056 (4) | 0.063 (5) | 0.070 (5) | 0.022 (4) | 0.018 (4) | −0.004 (4) |
C4A | 0.115 (7) | 0.047 (5) | 0.064 (6) | 0.026 (5) | 0.032 (5) | −0.015 (4) |
C5A | 0.112 (8) | 0.098 (7) | 0.078 (6) | −0.040 (7) | 0.054 (6) | −0.007 (6) |
P1B | 0.0428 (9) | 0.0387 (10) | 0.0711 (12) | −0.0064 (7) | 0.0186 (8) | 0.0059 (8) |
O1B | 0.052 (2) | 0.055 (3) | 0.059 (2) | −0.005 (2) | 0.0057 (19) | 0.011 (2) |
O21B | 0.099 (3) | 0.052 (3) | 0.085 (3) | 0.004 (2) | 0.044 (3) | 0.018 (2) |
O22B | 0.056 (2) | 0.052 (3) | 0.091 (3) | 0.009 (2) | 0.024 (2) | −0.007 (2) |
O3B | 0.055 (2) | 0.051 (3) | 0.061 (2) | −0.017 (2) | 0.005 (2) | −0.007 (2) |
O4B | 0.047 (2) | 0.052 (3) | 0.074 (3) | −0.0019 (19) | 0.024 (2) | −0.003 (2) |
O5B | 0.073 (3) | 0.030 (2) | 0.093 (3) | −0.009 (2) | 0.021 (2) | 0.014 (2) |
C1B | 0.055 (4) | 0.058 (4) | 0.066 (4) | −0.022 (3) | 0.011 (3) | −0.005 (3) |
C2B | 0.050 (4) | 0.039 (4) | 0.071 (4) | −0.011 (3) | 0.012 (3) | 0.005 (3) |
C3B | 0.073 (4) | 0.066 (4) | 0.048 (3) | −0.001 (3) | 0.015 (3) | 0.017 (3) |
C5B | 0.041 (4) | 0.149 (8) | 0.171 (8) | 0.026 (5) | 0.008 (5) | −0.001 (6) |
C4B | 0.232 (12) | 0.092 (7) | 0.079 (7) | −0.007 (7) | 0.074 (7) | 0.039 (5) |
P1C | 0.0523 (10) | 0.0475 (11) | 0.0737 (12) | 0.0092 (8) | 0.0236 (9) | 0.0005 (9) |
O1C | 0.058 (3) | 0.083 (3) | 0.080 (3) | 0.026 (2) | 0.012 (2) | 0.008 (2) |
O21C | 0.081 (3) | 0.085 (4) | 0.081 (3) | 0.014 (3) | 0.001 (3) | −0.018 (3) |
O22C | 0.069 (3) | 0.087 (4) | 0.120 (4) | −0.007 (3) | 0.025 (3) | 0.005 (3) |
O3C | 0.063 (3) | 0.075 (3) | 0.059 (3) | 0.013 (2) | 0.019 (2) | −0.004 (2) |
O4C | 0.049 (2) | 0.066 (3) | 0.100 (3) | 0.000 (2) | 0.024 (2) | 0.006 (2) |
O5C | 0.091 (3) | 0.044 (3) | 0.107 (3) | 0.003 (2) | 0.026 (3) | −0.010 (2) |
C1C | 0.102 (5) | 0.084 (5) | 0.062 (4) | 0.035 (4) | 0.038 (4) | 0.026 (4) |
C2C | 0.059 (4) | 0.084 (5) | 0.061 (4) | 0.021 (4) | 0.023 (4) | 0.006 (4) |
C3C | 0.088 (5) | 0.107 (6) | 0.077 (5) | 0.055 (4) | 0.012 (4) | 0.014 (4) |
C4C | 0.116 (6) | 0.080 (6) | 0.189 (8) | 0.018 (5) | 0.003 (6) | −0.057 (6) |
C5C | 0.094 (6) | 0.145 (8) | 0.167 (8) | −0.010 (5) | 0.064 (6) | 0.044 (6) |
P1E | 0.049 (2) | 0.057 (3) | 0.064 (3) | 0.000 (2) | 0.0161 (17) | −0.0015 (16) |
O1E | 0.050 (4) | 0.071 (5) | 0.055 (4) | −0.017 (4) | 0.008 (3) | −0.005 (3) |
O21E | 0.079 (5) | 0.084 (6) | 0.099 (5) | 0.000 (4) | 0.009 (4) | 0.022 (5) |
O22E | 0.062 (4) | 0.064 (5) | 0.091 (5) | −0.009 (4) | 0.000 (4) | 0.000 (4) |
O3E | 0.044 (4) | 0.053 (4) | 0.054 (4) | −0.014 (3) | −0.003 (3) | 0.002 (3) |
O4E | 0.059 (5) | 0.078 (6) | 0.095 (6) | 0.001 (4) | 0.047 (4) | 0.005 (4) |
O5E | 0.080 (6) | 0.054 (5) | 0.080 (6) | 0.003 (4) | 0.020 (5) | 0.022 (4) |
C1E | 0.073 (6) | 0.074 (7) | 0.078 (6) | 0.005 (5) | 0.020 (5) | −0.009 (5) |
C2E | 0.060 (5) | 0.055 (5) | 0.067 (5) | 0.002 (5) | 0.013 (5) | 0.008 (5) |
C3E | 0.047 (5) | 0.050 (6) | 0.067 (6) | −0.003 (4) | 0.008 (5) | −0.011 (5) |
C4E | 0.112 (9) | 0.110 (10) | 0.141 (10) | 0.000 (8) | 0.001 (9) | 0.012 (9) |
C5E | 0.081 (8) | 0.112 (9) | 0.116 (9) | 0.042 (8) | 0.012 (8) | −0.001 (8) |
P1F | 0.052 (3) | 0.041 (3) | 0.039 (2) | −0.0002 (14) | 0.0198 (15) | −0.0053 (14) |
O1F | 0.052 (4) | 0.045 (5) | 0.044 (4) | 0.001 (4) | 0.016 (3) | 0.000 (4) |
O21F | 0.085 (5) | 0.099 (6) | 0.073 (5) | −0.008 (5) | 0.006 (5) | −0.054 (5) |
O22F | 0.060 (5) | 0.080 (5) | 0.083 (6) | −0.004 (4) | 0.025 (4) | 0.008 (4) |
O3F | 0.027 (4) | 0.048 (4) | 0.054 (4) | −0.005 (3) | 0.012 (3) | −0.008 (3) |
O4F | 0.045 (4) | 0.054 (5) | 0.038 (5) | −0.004 (3) | −0.003 (4) | 0.012 (4) |
O5F | 0.084 (6) | 0.044 (5) | 0.073 (6) | −0.008 (4) | 0.015 (5) | −0.016 (5) |
C1F | 0.051 (5) | 0.040 (6) | 0.050 (6) | −0.008 (5) | 0.024 (5) | 0.012 (5) |
C2F | 0.061 (6) | 0.061 (6) | 0.032 (5) | 0.002 (5) | 0.019 (5) | −0.016 (5) |
C3F | 0.034 (5) | 0.090 (7) | 0.067 (6) | −0.001 (5) | 0.000 (5) | 0.028 (6) |
C4F | 0.193 (17) | 0.138 (15) | 0.100 (12) | −0.024 (12) | 0.000 (12) | −0.036 (10) |
C5F | 0.058 (8) | 0.136 (11) | 0.155 (11) | 0.010 (8) | −0.027 (8) | 0.002 (9) |
N1 | 0.071 (3) | 0.039 (3) | 0.077 (3) | −0.001 (3) | 0.039 (3) | −0.004 (3) |
N2 | 0.061 (3) | 0.043 (3) | 0.093 (4) | 0.008 (3) | 0.024 (3) | 0.008 (3) |
N3 | 0.055 (3) | 0.061 (4) | 0.097 (4) | 0.000 (3) | 0.035 (3) | −0.003 (3) |
N4 | 0.064 (3) | 0.044 (3) | 0.078 (3) | −0.004 (3) | 0.022 (3) | −0.004 (3) |
N5 | 0.075 (3) | 0.038 (3) | 0.104 (4) | −0.003 (3) | 0.039 (3) | −0.001 (3) |
N6 | 0.063 (3) | 0.058 (4) | 0.109 (4) | −0.005 (3) | 0.037 (3) | −0.003 (3) |
P1A—O5A | 1.487 (5) | C10D—C20D | 1.568 (7) |
P1A—O4A | 1.496 (5) | C10D—H10C | 0.9700 |
P1A—O1A | 1.577 (4) | C10D—H10D | 0.9700 |
P1A—O3A | 1.581 (4) | C20D—C30D | 1.542 (9) |
O1A—C1A | 1.451 (7) | C30D—H30C | 0.9700 |
O21A—C2A | 1.390 (6) | C30D—H30D | 0.9700 |
O21A—C4A | 1.427 (7) | C40D—H40G | 0.9600 |
O22A—C5A | 1.377 (6) | C40D—H40H | 0.9600 |
O22A—C2A | 1.428 (7) | C40D—H40I | 0.9600 |
O3A—C3A | 1.458 (6) | C50D—H50D | 0.9600 |
C1A—C2A | 1.526 (8) | C50D—H50E | 0.9600 |
C1A—H1A1 | 0.9700 | C50D—H50F | 0.9600 |
C1A—H1A2 | 0.9700 | P1E—O4E | 1.474 (5) |
C2A—C3A | 1.510 (7) | P1E—O5E | 1.498 (5) |
C3A—H3A1 | 0.9700 | P1E—O1E | 1.584 (4) |
C3A—H3A2 | 0.9700 | P1E—O3E | 1.606 (4) |
C4A—H4A1 | 0.9600 | O1E—C1E | 1.435 (7) |
C4A—H4A2 | 0.9600 | O21E—C4E | 1.398 (10) |
C4A—H4A3 | 0.9600 | O21E—C2E | 1.411 (7) |
C5A—H5A1 | 0.9600 | O22E—C2E | 1.416 (7) |
C5A—H5A2 | 0.9600 | O22E—C5E | 1.440 (8) |
C5A—H5A3 | 0.9600 | O3E—C3E | 1.398 (6) |
P10A—O50A | 1.487 (5) | C1E—C2E | 1.539 (9) |
P10A—O40A | 1.495 (5) | C1E—H1E1 | 0.9700 |
P10A—O10A | 1.579 (4) | C1E—H1E2 | 0.9700 |
P10A—O30A | 1.582 (4) | C2E—C3E | 1.530 (8) |
O10A—C10A | 1.451 (7) | C3E—H3E1 | 0.9700 |
O23A—C20A | 1.391 (7) | C3E—H3E2 | 0.9700 |
O23A—C40A | 1.427 (7) | C4E—H4E1 | 0.9600 |
O24A—C50A | 1.378 (7) | C4E—H4E2 | 0.9600 |
O24A—C20A | 1.429 (7) | C4E—H4E3 | 0.9600 |
O30A—C30A | 1.457 (6) | C5E—H5E1 | 0.9600 |
C10A—C20A | 1.525 (8) | C5E—H5E2 | 0.9600 |
C10A—H10A | 0.9700 | C5E—H5E3 | 0.9600 |
C10A—H10B | 0.9700 | P10E—O40E | 1.474 (5) |
C20A—C30A | 1.508 (7) | P10E—O50E | 1.499 (5) |
C30A—H30A | 0.9700 | P10E—O10E | 1.583 (5) |
C30A—H30B | 0.9700 | P10E—O30E | 1.605 (4) |
C40A—H40A | 0.9600 | O10E—C10E | 1.435 (7) |
C40A—H40B | 0.9600 | O23E—C40E | 1.399 (11) |
C40A—H40C | 0.9600 | O23E—C20E | 1.411 (7) |
C50A—H50A | 0.9600 | O24E—C20E | 1.416 (8) |
C50A—H50B | 0.9600 | O24E—C50E | 1.440 (8) |
C50A—H50C | 0.9600 | O30E—C30E | 1.397 (6) |
P1B—O5B | 1.473 (4) | C10E—C20E | 1.539 (9) |
P1B—O4B | 1.502 (3) | C10E—H10E | 0.9700 |
P1B—O1B | 1.586 (4) | C10E—H10F | 0.9700 |
P1B—O3B | 1.601 (4) | C20E—C30E | 1.530 (8) |
O1B—C1B | 1.454 (6) | C30E—H30E | 0.9700 |
O21B—C4B | 1.378 (4) | C30E—H30F | 0.9700 |
O21B—C40B | 1.379 (5) | C40E—H40J | 0.9600 |
O21B—C2B | 1.406 (4) | C40E—H40K | 0.9600 |
O22B—C5B | 1.380 (4) | C40E—H40L | 0.9600 |
O22B—C2B | 1.405 (4) | C50E—H50G | 0.9600 |
O3B—C3B | 1.426 (6) | C50E—H50H | 0.9600 |
C1B—C2B | 1.506 (7) | C50E—H50I | 0.9600 |
C1B—H1B1 | 0.9700 | P1F—O4F | 1.482 (4) |
C1B—H1B2 | 0.9700 | P1F—O5F | 1.492 (4) |
C2B—C3B | 1.512 (7) | P1F—O3F | 1.595 (4) |
C3B—H3B1 | 0.9700 | P1F—O1F | 1.617 (4) |
C3B—H3B2 | 0.9700 | O1F—C1F | 1.411 (6) |
C5B—H5B1 | 0.9600 | O21F—C4F | 1.274 (11) |
C5B—H5B2 | 0.9600 | O21F—C2F | 1.434 (7) |
C5B—H5B3 | 0.9600 | O22F—C2F | 1.373 (7) |
C4B—H4B1 | 0.9600 | O22F—C5F | 1.470 (8) |
C4B—H4B2 | 0.9600 | O3F—C3F | 1.383 (7) |
C4B—H4B3 | 0.9600 | C1F—C2F | 1.511 (7) |
C40B—H40D | 0.9600 | C1F—H1F1 | 0.9700 |
C40B—H40E | 0.9600 | C1F—H1F2 | 0.9700 |
C40B—H40F | 0.9600 | C2F—C3F | 1.549 (8) |
P1C—O5C | 1.467 (4) | C3F—H3F1 | 0.9700 |
P1C—O4C | 1.484 (4) | C3F—H3F2 | 0.9700 |
P1C—O1C | 1.586 (4) | C4F—H4F1 | 0.9600 |
P1C—O3C | 1.591 (4) | C4F—H4F2 | 0.9600 |
O1C—C1C | 1.402 (6) | C4F—H4F3 | 0.9600 |
O21C—C2C | 1.396 (7) | C5F—H5F1 | 0.9600 |
O21C—C4C | 1.469 (7) | C5F—H5F2 | 0.9600 |
O22C—C5C | 1.392 (6) | C5F—H5F3 | 0.9600 |
O22C—C2C | 1.415 (6) | P10F—O40F | 1.482 (4) |
O3C—C3C | 1.403 (6) | P10F—O50F | 1.492 (4) |
C1C—C2C | 1.528 (8) | P10F—O30F | 1.595 (4) |
C1C—H1C1 | 0.9700 | P10F—O10F | 1.617 (4) |
C1C—H1C2 | 0.9700 | O10F—C10F | 1.412 (6) |
C2C—C3C | 1.526 (7) | O23F—C40F | 1.274 (11) |
C3C—H3C1 | 0.9700 | O23F—C20F | 1.435 (7) |
C3C—H3C2 | 0.9700 | O24F—C20F | 1.373 (7) |
C4C—H4C1 | 0.9600 | O24F—C50F | 1.469 (8) |
C4C—H4C2 | 0.9600 | O30F—C30F | 1.382 (7) |
C4C—H4C3 | 0.9600 | C10F—C20F | 1.511 (7) |
C5C—H5C1 | 0.9600 | C10F—H10G | 0.9700 |
C5C—H5C2 | 0.9600 | C10F—H10H | 0.9700 |
C5C—H5C3 | 0.9600 | C20F—C30F | 1.548 (8) |
P1D—O4D | 1.491 (4) | C30F—H30G | 0.9700 |
P1D—O5D | 1.495 (4) | C30F—H30H | 0.9700 |
P1D—O3D | 1.593 (4) | C40F—H40M | 0.9600 |
P1D—O1D | 1.617 (4) | C40F—H40N | 0.9600 |
O1D—C1D | 1.399 (6) | C40F—H40O | 0.9600 |
O21D—C4D | 1.392 (9) | C50F—H50J | 0.9600 |
O21D—C2D | 1.452 (9) | C50F—H50K | 0.9600 |
O22D—C2D | 1.403 (10) | C50F—H50L | 0.9600 |
O22D—C5D | 1.435 (9) | N1—H1N | 0.9001 |
O3D—C3D | 1.276 (7) | N1—H2N | 0.9000 |
C1D—C2D | 1.568 (7) | N1—H3N | 0.9001 |
C1D—H1D1 | 0.9700 | N1—H4N | 0.9003 |
C1D—H1D2 | 0.9700 | N2—H5N | 0.8999 |
C2D—C3D | 1.543 (9) | N2—H6N | 0.9006 |
C3D—H3D1 | 0.9700 | N2—H7N | 0.9000 |
C3D—H3D2 | 0.9700 | N2—H8N | 0.9000 |
C4D—H4D1 | 0.9600 | N3—H9N | 0.9002 |
C4D—H4D2 | 0.9600 | N3—H10N | 0.9002 |
C4D—H4D3 | 0.9600 | N3—H11N | 0.9001 |
C5D—H5D1 | 0.9600 | N3—H12N | 0.9000 |
C5D—H5D2 | 0.9600 | N4—H13N | 0.9004 |
C5D—H5D3 | 0.9600 | N4—H14N | 0.9001 |
P10D—O40D | 1.490 (4) | N4—H15N | 0.9002 |
P10D—O50D | 1.493 (4) | N4—H16N | 0.8999 |
P10D—O30D | 1.596 (4) | N5—H17N | 0.9000 |
P10D—O10D | 1.619 (4) | N5—H18N | 0.9002 |
O10D—C10D | 1.402 (6) | N5—H19N | 0.9001 |
O23D—C40D | 1.393 (9) | N5—H20N | 0.9003 |
O23D—C20D | 1.452 (9) | N6—H21N | 0.9003 |
O24D—C20D | 1.404 (10) | N6—H22N | 0.9002 |
O24D—C50D | 1.435 (9) | N6—H23N | 0.9001 |
O30D—C30D | 1.277 (7) | N6—H24N | 0.9001 |
O5A—P1A—O4A | 119.2 (2) | H10C—C10D—H10D | 108.2 |
O5A—P1A—O1A | 107.6 (3) | O24D—C20D—O23D | 112.5 (6) |
O4A—P1A—O1A | 110.5 (3) | O24D—C20D—C30D | 108.9 (6) |
O5A—P1A—O3A | 105.7 (3) | O23D—C20D—C30D | 109.3 (6) |
O4A—P1A—O3A | 109.9 (3) | O24D—C20D—C10D | 109.2 (6) |
O1A—P1A—O3A | 102.6 (2) | O23D—C20D—C10D | 104.6 (6) |
C1A—O1A—P1A | 117.8 (4) | C30D—C20D—C10D | 112.3 (6) |
C2A—O21A—C4A | 117.2 (5) | O30D—C30D—C20D | 114.8 (6) |
C5A—O22A—C2A | 117.4 (6) | O30D—C30D—H30C | 108.6 |
C3A—O3A—P1A | 116.4 (3) | C20D—C30D—H30C | 108.6 |
O1A—C1A—C2A | 112.1 (5) | O30D—C30D—H30D | 108.6 |
O1A—C1A—H1A1 | 109.2 | C20D—C30D—H30D | 108.6 |
C2A—C1A—H1A1 | 109.2 | H30C—C30D—H30D | 107.5 |
O1A—C1A—H1A2 | 109.2 | O23D—C40D—H40G | 109.5 |
C2A—C1A—H1A2 | 109.2 | O23D—C40D—H40H | 109.5 |
H1A1—C1A—H1A2 | 107.9 | H40G—C40D—H40H | 109.5 |
O21A—C2A—O22A | 113.4 (5) | O23D—C40D—H40I | 109.5 |
O21A—C2A—C3A | 112.4 (5) | H40G—C40D—H40I | 109.5 |
O22A—C2A—C3A | 103.6 (5) | H40H—C40D—H40I | 109.5 |
O21A—C2A—C1A | 104.9 (5) | O24D—C50D—H50D | 109.5 |
O22A—C2A—C1A | 113.6 (6) | O24D—C50D—H50E | 109.5 |
C3A—C2A—C1A | 109.1 (5) | H50D—C50D—H50E | 109.5 |
O3A—C3A—C2A | 111.5 (5) | O24D—C50D—H50F | 109.5 |
O3A—C3A—H3A1 | 109.3 | H50D—C50D—H50F | 109.5 |
C2A—C3A—H3A1 | 109.3 | H50E—C50D—H50F | 109.5 |
O3A—C3A—H3A2 | 109.3 | O4E—P1E—O5E | 117.9 (3) |
C2A—C3A—H3A2 | 109.3 | O4E—P1E—O1E | 109.2 (3) |
H3A1—C3A—H3A2 | 108.0 | O5E—P1E—O1E | 109.7 (3) |
O21A—C4A—H4A1 | 109.5 | O4E—P1E—O3E | 110.4 (3) |
O21A—C4A—H4A2 | 109.5 | O5E—P1E—O3E | 106.8 (3) |
H4A1—C4A—H4A2 | 109.5 | O1E—P1E—O3E | 101.7 (2) |
O21A—C4A—H4A3 | 109.5 | C1E—O1E—P1E | 114.4 (5) |
H4A1—C4A—H4A3 | 109.5 | C4E—O21E—C2E | 118.9 (8) |
H4A2—C4A—H4A3 | 109.5 | C2E—O22E—C5E | 114.5 (7) |
O22A—C5A—H5A1 | 109.5 | C3E—O3E—P1E | 117.7 (4) |
O22A—C5A—H5A2 | 109.5 | O1E—C1E—C2E | 109.6 (5) |
H5A1—C5A—H5A2 | 109.5 | O1E—C1E—H1E1 | 109.7 |
O22A—C5A—H5A3 | 109.5 | C2E—C1E—H1E1 | 109.7 |
H5A1—C5A—H5A3 | 109.5 | O1E—C1E—H1E2 | 109.7 |
H5A2—C5A—H5A3 | 109.5 | C2E—C1E—H1E2 | 109.7 |
O50A—P10A—O40A | 119.5 (3) | H1E1—C1E—H1E2 | 108.2 |
O50A—P10A—O10A | 107.5 (4) | O21E—C2E—O22E | 111.5 (6) |
O40A—P10A—O10A | 110.6 (3) | O21E—C2E—C3E | 110.2 (6) |
O50A—P10A—O30A | 105.8 (4) | O22E—C2E—C3E | 105.4 (6) |
O40A—P10A—O30A | 110.0 (3) | O21E—C2E—C1E | 106.9 (6) |
O10A—P10A—O30A | 101.9 (3) | O22E—C2E—C1E | 111.4 (6) |
C10A—O10A—P10A | 117.2 (5) | C3E—C2E—C1E | 111.5 (6) |
C20A—O23A—C40A | 117.2 (6) | O3E—C3E—C2E | 110.4 (5) |
C50A—O24A—C20A | 117.0 (7) | O3E—C3E—H3E1 | 109.6 |
C30A—O30A—P10A | 116.0 (4) | C2E—C3E—H3E1 | 109.6 |
O10A—C10A—C20A | 112.5 (5) | O3E—C3E—H3E2 | 109.6 |
O10A—C10A—H10A | 109.1 | C2E—C3E—H3E2 | 109.6 |
C20A—C10A—H10A | 109.1 | H3E1—C3E—H3E2 | 108.1 |
O10A—C10A—H10B | 109.1 | O21E—C4E—H4E1 | 109.5 |
C20A—C10A—H10B | 109.1 | O21E—C4E—H4E2 | 109.5 |
H10A—C10A—H10B | 107.8 | H4E1—C4E—H4E2 | 109.5 |
O23A—C20A—O24A | 113.0 (5) | O21E—C4E—H4E3 | 109.5 |
O23A—C20A—C30A | 112.3 (6) | H4E1—C4E—H4E3 | 109.5 |
O24A—C20A—C30A | 103.7 (6) | H4E2—C4E—H4E3 | 109.5 |
O23A—C20A—C10A | 104.8 (6) | O22E—C5E—H5E1 | 109.5 |
O24A—C20A—C10A | 113.4 (6) | O22E—C5E—H5E2 | 109.5 |
C30A—C20A—C10A | 109.8 (5) | H5E1—C5E—H5E2 | 109.5 |
O30A—C30A—C20A | 112.1 (5) | O22E—C5E—H5E3 | 109.5 |
O30A—C30A—H30A | 109.2 | H5E1—C5E—H5E3 | 109.5 |
C20A—C30A—H30A | 109.2 | H5E2—C5E—H5E3 | 109.5 |
O30A—C30A—H30B | 109.2 | O40E—P10E—O50E | 117.7 (3) |
C20A—C30A—H30B | 109.2 | O40E—P10E—O10E | 109.4 (4) |
H30A—C30A—H30B | 107.9 | O50E—P10E—O10E | 109.6 (4) |
O23A—C40A—H40A | 109.5 | O40E—P10E—O30E | 110.5 (3) |
O23A—C40A—H40B | 109.5 | O50E—P10E—O30E | 106.6 (3) |
H40A—C40A—H40B | 109.5 | O10E—P10E—O30E | 101.9 (3) |
O23A—C40A—H40C | 109.5 | C10E—O10E—P10E | 114.7 (5) |
H40A—C40A—H40C | 109.5 | C40E—O23E—C20E | 118.5 (8) |
H40B—C40A—H40C | 109.5 | C20E—O24E—C50E | 114.8 (7) |
O24A—C50A—H50A | 109.5 | C30E—O30E—P10E | 118.1 (5) |
O24A—C50A—H50B | 109.5 | O10E—C10E—C20E | 109.5 (6) |
H50A—C50A—H50B | 109.5 | O10E—C10E—H10E | 109.8 |
O24A—C50A—H50C | 109.5 | C20E—C10E—H10E | 109.8 |
H50A—C50A—H50C | 109.5 | O10E—C10E—H10F | 109.8 |
H50B—C50A—H50C | 109.5 | C20E—C10E—H10F | 109.8 |
O5B—P1B—O4B | 118.6 (2) | H10E—C10E—H10F | 108.2 |
O5B—P1B—O1B | 106.1 (2) | O23E—C20E—O24E | 111.5 (6) |
O4B—P1B—O1B | 110.4 (2) | O23E—C20E—C30E | 110.0 (7) |
O5B—P1B—O3B | 108.9 (2) | O24E—C20E—C30E | 105.5 (6) |
O4B—P1B—O3B | 109.7 (2) | O23E—C20E—C10E | 107.0 (6) |
O1B—P1B—O3B | 101.82 (19) | O24E—C20E—C10E | 111.7 (7) |
C1B—O1B—P1B | 118.5 (3) | C30E—C20E—C10E | 111.3 (6) |
C4B—O21B—C2B | 119.2 (5) | O30E—C30E—C20E | 110.6 (5) |
C40B—O21B—C2B | 117 (3) | O30E—C30E—H30E | 109.5 |
C5B—O22B—C2B | 116.3 (4) | C20E—C30E—H30E | 109.5 |
C3B—O3B—P1B | 117.2 (3) | O30E—C30E—H30F | 109.5 |
O1B—C1B—C2B | 110.2 (4) | C20E—C30E—H30F | 109.5 |
O1B—C1B—H1B1 | 109.6 | H30E—C30E—H30F | 108.1 |
C2B—C1B—H1B1 | 109.6 | O23E—C40E—H40J | 109.5 |
O1B—C1B—H1B2 | 109.6 | O23E—C40E—H40K | 109.5 |
C2B—C1B—H1B2 | 109.6 | H40J—C40E—H40K | 109.5 |
H1B1—C1B—H1B2 | 108.1 | O23E—C40E—H40L | 109.5 |
O22B—C2B—O21B | 113.4 (4) | H40J—C40E—H40L | 109.5 |
O22B—C2B—C1B | 116.6 (4) | H40K—C40E—H40L | 109.5 |
O21B—C2B—C1B | 103.6 (4) | O24E—C50E—H50G | 109.5 |
O22B—C2B—C3B | 103.1 (4) | O24E—C50E—H50H | 109.5 |
O21B—C2B—C3B | 110.5 (4) | H50G—C50E—H50H | 109.5 |
C1B—C2B—C3B | 109.7 (4) | O24E—C50E—H50I | 109.5 |
O3B—C3B—C2B | 112.3 (4) | H50G—C50E—H50I | 109.5 |
O3B—C3B—H3B1 | 109.1 | H50H—C50E—H50I | 109.5 |
C2B—C3B—H3B1 | 109.1 | O4F—P1F—O5F | 119.1 (3) |
O3B—C3B—H3B2 | 109.1 | O4F—P1F—O3F | 110.7 (3) |
C2B—C3B—H3B2 | 109.1 | O5F—P1F—O3F | 106.3 (3) |
H3B1—C3B—H3B2 | 107.9 | O4F—P1F—O1F | 110.4 (3) |
O22B—C5B—H5B1 | 109.5 | O5F—P1F—O1F | 106.2 (3) |
O22B—C5B—H5B2 | 109.5 | O3F—P1F—O1F | 103.0 (2) |
H5B1—C5B—H5B2 | 109.5 | C1F—O1F—P1F | 117.5 (4) |
O22B—C5B—H5B3 | 109.5 | C4F—O21F—C2F | 124.2 (8) |
H5B1—C5B—H5B3 | 109.5 | C2F—O22F—C5F | 118.9 (5) |
H5B2—C5B—H5B3 | 109.5 | C3F—O3F—P1F | 115.8 (4) |
O21B—C4B—H4B1 | 109.5 | O1F—C1F—C2F | 110.9 (5) |
O21B—C4B—H4B2 | 109.5 | O1F—C1F—H1F1 | 109.5 |
H4B1—C4B—H4B2 | 109.5 | C2F—C1F—H1F1 | 109.5 |
O21B—C4B—H4B3 | 109.5 | O1F—C1F—H1F2 | 109.5 |
H4B1—C4B—H4B3 | 109.5 | C2F—C1F—H1F2 | 109.5 |
H4B2—C4B—H4B3 | 109.5 | H1F1—C1F—H1F2 | 108.0 |
O21B—C40B—H40D | 109.5 | O22F—C2F—O21F | 112.0 (5) |
O21B—C40B—H40E | 109.5 | O22F—C2F—C1F | 112.8 (6) |
H40D—C40B—H40E | 109.5 | O21F—C2F—C1F | 105.7 (5) |
O21B—C40B—H40F | 109.5 | O22F—C2F—C3F | 111.1 (6) |
H40D—C40B—H40F | 109.5 | O21F—C2F—C3F | 107.0 (6) |
H40E—C40B—H40F | 109.5 | C1F—C2F—C3F | 108.0 (5) |
O5C—P1C—O4C | 118.5 (2) | O3F—C3F—C2F | 112.0 (6) |
O5C—P1C—O1C | 111.8 (3) | O3F—C3F—H3F1 | 109.2 |
O4C—P1C—O1C | 106.1 (2) | C2F—C3F—H3F1 | 109.2 |
O5C—P1C—O3C | 106.6 (2) | O3F—C3F—H3F2 | 109.2 |
O4C—P1C—O3C | 111.1 (2) | C2F—C3F—H3F2 | 109.2 |
O1C—P1C—O3C | 101.4 (2) | H3F1—C3F—H3F2 | 107.9 |
C1C—O1C—P1C | 116.2 (4) | O21F—C4F—H4F1 | 109.5 |
C2C—O21C—C4C | 114.3 (5) | O21F—C4F—H4F2 | 109.5 |
C5C—O22C—C2C | 116.1 (5) | H4F1—C4F—H4F2 | 109.5 |
C3C—O3C—P1C | 117.1 (4) | O21F—C4F—H4F3 | 109.5 |
O1C—C1C—C2C | 112.0 (5) | H4F1—C4F—H4F3 | 109.5 |
O1C—C1C—H1C1 | 109.2 | H4F2—C4F—H4F3 | 109.5 |
C2C—C1C—H1C1 | 109.2 | O22F—C5F—H5F1 | 109.5 |
O1C—C1C—H1C2 | 109.2 | O22F—C5F—H5F2 | 109.5 |
C2C—C1C—H1C2 | 109.2 | H5F1—C5F—H5F2 | 109.5 |
H1C1—C1C—H1C2 | 107.9 | O22F—C5F—H5F3 | 109.5 |
O21C—C2C—O22C | 112.2 (5) | H5F1—C5F—H5F3 | 109.5 |
O21C—C2C—C3C | 110.0 (6) | H5F2—C5F—H5F3 | 109.5 |
O22C—C2C—C3C | 106.3 (5) | O40F—P10F—O50F | 119.1 (3) |
O21C—C2C—C1C | 105.8 (5) | O40F—P10F—O30F | 110.7 (3) |
O22C—C2C—C1C | 113.2 (6) | O50F—P10F—O30F | 106.3 (3) |
C3C—C2C—C1C | 109.4 (5) | O40F—P10F—O10F | 110.4 (3) |
O3C—C3C—C2C | 112.4 (6) | O50F—P10F—O10F | 106.1 (3) |
O3C—C3C—H3C1 | 109.1 | O30F—P10F—O10F | 102.9 (3) |
C2C—C3C—H3C1 | 109.1 | C10F—O10F—P10F | 117.3 (4) |
O3C—C3C—H3C2 | 109.1 | C40F—O23F—C20F | 124.1 (8) |
C2C—C3C—H3C2 | 109.1 | C20F—O24F—C50F | 118.9 (6) |
H3C1—C3C—H3C2 | 107.9 | C30F—O30F—P10F | 116.1 (5) |
O21C—C4C—H4C1 | 109.5 | O10F—C10F—C20F | 110.9 (6) |
O21C—C4C—H4C2 | 109.5 | O10F—C10F—H10G | 109.5 |
H4C1—C4C—H4C2 | 109.5 | C20F—C10F—H10G | 109.5 |
O21C—C4C—H4C3 | 109.5 | O10F—C10F—H10H | 109.5 |
H4C1—C4C—H4C3 | 109.5 | C20F—C10F—H10H | 109.5 |
H4C2—C4C—H4C3 | 109.5 | H10G—C10F—H10H | 108.1 |
O22C—C5C—H5C1 | 109.5 | O24F—C20F—O23F | 111.8 (5) |
O22C—C5C—H5C2 | 109.5 | O24F—C20F—C10F | 112.6 (6) |
H5C1—C5C—H5C2 | 109.5 | O23F—C20F—C10F | 105.6 (5) |
O22C—C5C—H5C3 | 109.5 | O24F—C20F—C30F | 111.4 (6) |
H5C1—C5C—H5C3 | 109.5 | O23F—C20F—C30F | 107.0 (6) |
H5C2—C5C—H5C3 | 109.5 | C10F—C20F—C30F | 108.1 (5) |
O4D—P1D—O5D | 119.2 (3) | O30F—C30F—C20F | 112.6 (6) |
O4D—P1D—O3D | 109.5 (3) | O30F—C30F—H30G | 109.1 |
O5D—P1D—O3D | 109.4 (3) | C20F—C30F—H30G | 109.1 |
O4D—P1D—O1D | 110.0 (3) | O30F—C30F—H30H | 109.1 |
O5D—P1D—O1D | 104.6 (3) | C20F—C30F—H30H | 109.1 |
O3D—P1D—O1D | 102.8 (2) | H30G—C30F—H30H | 107.8 |
C1D—O1D—P1D | 118.5 (4) | O23F—C40F—H40M | 109.5 |
C4D—O21D—C2D | 116.0 (6) | O23F—C40F—H40N | 109.5 |
C2D—O22D—C5D | 115.8 (6) | H40M—C40F—H40N | 109.5 |
C3D—O3D—P1D | 124.5 (5) | O23F—C40F—H40O | 109.5 |
O1D—C1D—C2D | 110.0 (6) | H40M—C40F—H40O | 109.5 |
O1D—C1D—H1D1 | 109.7 | H40N—C40F—H40O | 109.5 |
C2D—C1D—H1D1 | 109.7 | O24F—C50F—H50J | 109.5 |
O1D—C1D—H1D2 | 109.7 | O24F—C50F—H50K | 109.5 |
C2D—C1D—H1D2 | 109.7 | H50J—C50F—H50K | 109.5 |
H1D1—C1D—H1D2 | 108.2 | O24F—C50F—H50L | 109.5 |
O22D—C2D—O21D | 112.4 (6) | H50J—C50F—H50L | 109.5 |
O22D—C2D—C3D | 108.8 (6) | H50K—C50F—H50L | 109.5 |
O21D—C2D—C3D | 109.9 (5) | H1N—N1—H2N | 109.5 |
O22D—C2D—C1D | 109.5 (6) | H1N—N1—H3N | 109.5 |
O21D—C2D—C1D | 104.5 (6) | H2N—N1—H3N | 109.5 |
C3D—C2D—C1D | 111.8 (6) | H1N—N1—H4N | 109.5 |
O3D—C3D—C2D | 114.6 (6) | H2N—N1—H4N | 109.5 |
O3D—C3D—H3D1 | 108.6 | H3N—N1—H4N | 109.5 |
C2D—C3D—H3D1 | 108.6 | H5N—N2—H6N | 109.4 |
O3D—C3D—H3D2 | 108.6 | H5N—N2—H7N | 109.5 |
C2D—C3D—H3D2 | 108.6 | H6N—N2—H7N | 109.4 |
H3D1—C3D—H3D2 | 107.6 | H5N—N2—H8N | 109.5 |
O21D—C4D—H4D1 | 109.5 | H6N—N2—H8N | 109.4 |
O21D—C4D—H4D2 | 109.5 | H7N—N2—H8N | 109.5 |
H4D1—C4D—H4D2 | 109.5 | H9N—N3—H10N | 109.4 |
O21D—C4D—H4D3 | 109.5 | H9N—N3—H11N | 109.5 |
H4D1—C4D—H4D3 | 109.5 | H10N—N3—H11N | 109.5 |
H4D2—C4D—H4D3 | 109.5 | H9N—N3—H12N | 109.5 |
O22D—C5D—H5D1 | 109.5 | H10N—N3—H12N | 109.5 |
O22D—C5D—H5D2 | 109.5 | H11N—N3—H12N | 109.5 |
H5D1—C5D—H5D2 | 109.5 | H13N—N4—H14N | 109.4 |
O22D—C5D—H5D3 | 109.5 | H13N—N4—H15N | 109.4 |
H5D1—C5D—H5D3 | 109.5 | H14N—N4—H15N | 109.5 |
H5D2—C5D—H5D3 | 109.5 | H13N—N4—H16N | 109.5 |
O40D—P10D—O50D | 119.7 (3) | H14N—N4—H16N | 109.5 |
O40D—P10D—O30D | 109.2 (3) | H15N—N4—H16N | 109.5 |
O50D—P10D—O30D | 109.5 (3) | H17N—N5—H18N | 109.5 |
O40D—P10D—O10D | 109.9 (4) | H17N—N5—H19N | 109.5 |
O50D—P10D—O10D | 105.1 (3) | H18N—N5—H19N | 109.5 |
O30D—P10D—O10D | 102.0 (2) | H17N—N5—H20N | 109.5 |
C10D—O10D—P10D | 117.3 (4) | H18N—N5—H20N | 109.4 |
C40D—O23D—C20D | 115.8 (6) | H19N—N5—H20N | 109.5 |
C20D—O24D—C50D | 116.0 (6) | H21N—N6—H22N | 109.5 |
C30D—O30D—P10D | 123.2 (5) | H21N—N6—H23N | 109.5 |
O10D—C10D—C20D | 109.9 (6) | H22N—N6—H23N | 109.5 |
O10D—C10D—H10C | 109.7 | H21N—N6—H24N | 109.5 |
C20D—C10D—H10C | 109.7 | H22N—N6—H24N | 109.5 |
O10D—C10D—H10D | 109.7 | H23N—N6—H24N | 109.5 |
C20D—C10D—H10D | 109.7 | ||
O5A—P1A—O1A—C1A | 161.0 (5) | C1D—C2D—C3D—O3D | −46.9 (8) |
O4A—P1A—O1A—C1A | −67.3 (5) | O40D—P10D—O10D—C10D | −83.7 (6) |
O3A—P1A—O1A—C1A | 49.8 (5) | O50D—P10D—O10D—C10D | 146.3 (6) |
O5A—P1A—O3A—C3A | −164.2 (5) | O30D—P10D—O10D—C10D | 32.1 (6) |
O4A—P1A—O3A—C3A | 66.0 (5) | O40D—P10D—O30D—C30D | 145.7 (8) |
O1A—P1A—O3A—C3A | −51.6 (5) | O50D—P10D—O30D—C30D | −81.5 (8) |
P1A—O1A—C1A—C2A | −55.3 (6) | O10D—P10D—O30D—C30D | 29.4 (8) |
C4A—O21A—C2A—O22A | 69.8 (9) | P10D—O10D—C10D—C20D | −61.8 (8) |
C4A—O21A—C2A—C3A | −47.3 (9) | C50D—O24D—C20D—O23D | −57.6 (10) |
C4A—O21A—C2A—C1A | −165.7 (7) | C50D—O24D—C20D—C30D | 63.8 (11) |
C5A—O22A—C2A—O21A | 53.9 (9) | C50D—O24D—C20D—C10D | −173.2 (9) |
C5A—O22A—C2A—C3A | 176.0 (7) | C40D—O23D—C20D—O24D | −61.5 (11) |
C5A—O22A—C2A—C1A | −65.8 (8) | C40D—O23D—C20D—C30D | 177.4 (10) |
O1A—C1A—C2A—O21A | 174.9 (5) | C40D—O23D—C20D—C10D | 56.9 (11) |
O1A—C1A—C2A—O22A | −60.8 (7) | O10D—C10D—C20D—O24D | −85.5 (8) |
O1A—C1A—C2A—C3A | 54.3 (6) | O10D—C10D—C20D—O23D | 153.9 (6) |
P1A—O3A—C3A—C2A | 59.6 (6) | O10D—C10D—C20D—C30D | 35.5 (9) |
O21A—C2A—C3A—O3A | −172.4 (5) | P10D—O30D—C30D—C20D | −54.7 (9) |
O22A—C2A—C3A—O3A | 64.9 (6) | O24D—C20D—C30D—O30D | 140.5 (7) |
C1A—C2A—C3A—O3A | −56.4 (6) | O23D—C20D—C30D—O30D | −96.2 (9) |
O50A—P10A—O10A—C10A | 80.1 (10) | C10D—C20D—C30D—O30D | 19.4 (9) |
O40A—P10A—O10A—C10A | −147.9 (10) | O4E—P1E—O1E—C1E | −155.8 (6) |
O30A—P10A—O10A—C10A | −30.9 (10) | O5E—P1E—O1E—C1E | 73.7 (6) |
O50A—P10A—O30A—C30A | −144.8 (9) | O3E—P1E—O1E—C1E | −39.1 (6) |
O40A—P10A—O30A—C30A | 84.8 (9) | O4E—P1E—O3E—C3E | 87.7 (6) |
O10A—P10A—O30A—C30A | −32.5 (9) | O5E—P1E—O3E—C3E | −143.0 (6) |
P10A—O10A—C10A—C20A | 64.4 (8) | O1E—P1E—O3E—C3E | −28.1 (6) |
C40A—O23A—C20A—O24A | 39 (2) | P1E—O1E—C1E—C2E | 69.3 (6) |
C40A—O23A—C20A—C30A | −77.9 (19) | C4E—O21E—C2E—O22E | 60.4 (12) |
C40A—O23A—C20A—C10A | 162.9 (19) | C4E—O21E—C2E—C3E | −56.2 (11) |
C50A—O24A—C20A—O23A | 60 (2) | C4E—O21E—C2E—C1E | −177.6 (9) |
C50A—O24A—C20A—C30A | −178 (2) | C5E—O22E—C2E—O21E | 66.4 (10) |
C50A—O24A—C20A—C10A | −59 (2) | C5E—O22E—C2E—C3E | −174.1 (8) |
O10A—C10A—C20A—O23A | 92.7 (10) | C5E—O22E—C2E—C1E | −53.0 (10) |
O10A—C10A—C20A—O24A | −143.5 (10) | O1E—C1E—C2E—O21E | 90.4 (7) |
O10A—C10A—C20A—C30A | −28.1 (10) | O1E—C1E—C2E—O22E | −147.5 (6) |
P10A—O30A—C30A—C20A | 67.5 (8) | O1E—C1E—C2E—C3E | −30.1 (7) |
O23A—C20A—C30A—O30A | −148.5 (9) | P1E—O3E—C3E—C2E | 64.6 (6) |
O24A—C20A—C30A—O30A | 89.2 (10) | O21E—C2E—C3E—O3E | −150.7 (6) |
C10A—C20A—C30A—O30A | −32.3 (10) | O22E—C2E—C3E—O3E | 88.8 (7) |
O5B—P1B—O1B—C1B | 163.6 (4) | C1E—C2E—C3E—O3E | −32.2 (8) |
O4B—P1B—O1B—C1B | −66.7 (4) | O40E—P10E—O10E—C10E | −61.2 (7) |
O3B—P1B—O1B—C1B | 49.7 (4) | O50E—P10E—O10E—C10E | 168.3 (7) |
O5B—P1B—O3B—C3B | −160.6 (4) | O30E—P10E—O10E—C10E | 55.7 (7) |
O4B—P1B—O3B—C3B | 68.2 (4) | O40E—P10E—O30E—C30E | 62.5 (7) |
O1B—P1B—O3B—C3B | −48.8 (4) | O50E—P10E—O30E—C30E | −168.5 (7) |
P1B—O1B—C1B—C2B | −57.6 (5) | O10E—P10E—O30E—C30E | −53.6 (7) |
C5B—O22B—C2B—O21B | 67.3 (7) | P10E—O10E—C10E—C20E | −61.5 (7) |
C5B—O22B—C2B—C1B | −52.9 (7) | C40E—O23E—C20E—O24E | 69.9 (15) |
C5B—O22B—C2B—C3B | −173.2 (5) | C40E—O23E—C20E—C30E | −46.7 (15) |
C4B—O21B—C2B—O22B | 44.1 (8) | C40E—O23E—C20E—C10E | −167.8 (13) |
C40B—O21B—C2B—O22B | −34 (3) | C50E—O24E—C20E—O23E | 48.2 (17) |
C4B—O21B—C2B—C1B | 171.4 (6) | C50E—O24E—C20E—C30E | 167.5 (15) |
C40B—O21B—C2B—C1B | 93 (3) | C50E—O24E—C20E—C10E | −71.5 (16) |
C4B—O21B—C2B—C3B | −71.1 (7) | O10E—C10E—C20E—O23E | 176.8 (8) |
C40B—O21B—C2B—C3B | −149 (3) | O10E—C10E—C20E—O24E | −60.9 (9) |
O1B—C1B—C2B—O22B | −60.5 (6) | O10E—C10E—C20E—C30E | 56.7 (7) |
O1B—C1B—C2B—O21B | 174.2 (4) | P10E—O30E—C30E—C20E | 55.4 (8) |
O1B—C1B—C2B—C3B | 56.2 (5) | O23E—C20E—C30E—O30E | −171.8 (8) |
P1B—O3B—C3B—C2B | 57.0 (5) | O24E—C20E—C30E—O30E | 67.9 (8) |
O22B—C2B—C3B—O3B | 67.6 (5) | C10E—C20E—C30E—O30E | −53.4 (7) |
O21B—C2B—C3B—O3B | −170.9 (4) | O4F—P1F—O1F—C1F | −69.6 (6) |
C1B—C2B—C3B—O3B | −57.3 (5) | O5F—P1F—O1F—C1F | 160.0 (5) |
O5C—P1C—O1C—C1C | 75.8 (5) | O3F—P1F—O1F—C1F | 48.5 (6) |
O4C—P1C—O1C—C1C | −153.6 (4) | O4F—P1F—O3F—C3F | 68.4 (6) |
O3C—P1C—O1C—C1C | −37.4 (5) | O5F—P1F—O3F—C3F | −160.9 (6) |
O5C—P1C—O3C—C3C | −144.7 (4) | O1F—P1F—O3F—C3F | −49.5 (6) |
O4C—P1C—O3C—C3C | 84.8 (5) | P1F—O1F—C1F—C2F | −56.9 (7) |
O1C—P1C—O3C—C3C | −27.6 (5) | C5F—O22F—C2F—O21F | 70.4 (10) |
P1C—O1C—C1C—C2C | 67.4 (6) | C5F—O22F—C2F—C1F | −48.6 (10) |
C4C—O21C—C2C—O22C | 60.7 (7) | C5F—O22F—C2F—C3F | −170.0 (8) |
C4C—O21C—C2C—C3C | −57.4 (7) | C4F—O21F—C2F—O22F | 43.0 (13) |
C4C—O21C—C2C—C1C | −175.4 (5) | C4F—O21F—C2F—C1F | 166.2 (11) |
C5C—O22C—C2C—O21C | 62.4 (8) | C4F—O21F—C2F—C3F | −78.9 (12) |
C5C—O22C—C2C—C3C | −177.3 (6) | O1F—C1F—C2F—O22F | −65.5 (7) |
C5C—O22C—C2C—C1C | −57.3 (8) | O1F—C1F—C2F—O21F | 171.9 (5) |
O1C—C1C—C2C—O21C | 90.6 (6) | O1F—C1F—C2F—C3F | 57.6 (7) |
O1C—C1C—C2C—O22C | −146.2 (5) | P1F—O3F—C3F—C2F | 59.7 (8) |
O1C—C1C—C2C—C3C | −27.9 (8) | O22F—C2F—C3F—O3F | 63.9 (8) |
P1C—O3C—C3C—C2C | 64.7 (6) | O21F—C2F—C3F—O3F | −173.6 (6) |
O21C—C2C—C3C—O3C | −149.5 (5) | C1F—C2F—C3F—O3F | −60.2 (8) |
O22C—C2C—C3C—O3C | 88.9 (6) | O40F—P10F—O10F—C10F | −68.9 (7) |
C1C—C2C—C3C—O3C | −33.6 (8) | O50F—P10F—O10F—C10F | 160.7 (6) |
O4D—P1D—O1D—C1D | −71.0 (6) | O30F—P10F—O10F—C10F | 49.2 (6) |
O5D—P1D—O1D—C1D | 159.9 (6) | O40F—P10F—O30F—C30F | 68.7 (7) |
O3D—P1D—O1D—C1D | 45.5 (6) | O50F—P10F—O30F—C30F | −160.6 (6) |
O4D—P1D—O3D—C3D | 75.3 (8) | O10F—P10F—O30F—C30F | −49.2 (7) |
O5D—P1D—O3D—C3D | −152.4 (7) | P10F—O10F—C10F—C20F | −57.6 (8) |
O1D—P1D—O3D—C3D | −41.6 (8) | C50F—O24F—C20F—O23F | −57.2 (13) |
P1D—O1D—C1D—C2D | −54.6 (8) | C50F—O24F—C20F—C10F | −175.9 (11) |
C5D—O22D—C2D—O21D | 72.5 (10) | C50F—O24F—C20F—C30F | 62.5 (13) |
C5D—O22D—C2D—C3D | −165.6 (10) | C40F—O23F—C20F—O24F | −64.3 (14) |
C5D—O22D—C2D—C1D | −43.2 (12) | C40F—O23F—C20F—C10F | 58.5 (13) |
C4D—O21D—C2D—O22D | 44.1 (11) | C40F—O23F—C20F—C30F | 173.5 (12) |
C4D—O21D—C2D—C3D | −77.2 (11) | O10F—C10F—C20F—O24F | −66.2 (8) |
C4D—O21D—C2D—C1D | 162.7 (10) | O10F—C10F—C20F—O23F | 171.5 (6) |
O1D—C1D—C2D—O22D | −69.6 (8) | O10F—C10F—C20F—C30F | 57.2 (8) |
O1D—C1D—C2D—O21D | 169.8 (7) | P10F—O30F—C30F—C20F | 58.6 (9) |
O1D—C1D—C2D—C3D | 51.0 (8) | O24F—C20F—C30F—O30F | 65.2 (9) |
P1D—O3D—C3D—C2D | 46.0 (9) | O23F—C20F—C30F—O30F | −172.3 (7) |
O22D—C2D—C3D—O3D | 74.2 (9) | C10F—C20F—C30F—O30F | −59.1 (9) |
O21D—C2D—C3D—O3D | −162.4 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5B | 0.90 | 1.93 | 2.801 (5) | 163 |
N1—H2N···O4Ai | 0.90 | 2.02 | 2.908 (8) | 169 |
N1—H2N···O40Ai | 0.90 | 1.79 | 2.685 (18) | 173 |
N1—H3N···O4F | 0.90 | 1.90 | 2.786 (7) | 167 |
N1—H3N···O40F | 0.90 | 1.96 | 2.846 (9) | 167 |
N1—H4N···O1Fi | 0.90 | 2.59 | 3.211 (8) | 126 |
N1—H4N···O5Fi | 0.90 | 2.07 | 2.961 (11) | 169 |
N1—H4N···O50Fi | 0.90 | 1.84 | 2.725 (13) | 166 |
N2—H5N···O4Aii | 0.90 | 1.95 | 2.845 (7) | 175 |
N2—H5N···O40Aii | 0.90 | 1.74 | 2.622 (15) | 167 |
N2—H6N···O5Fi | 0.90 | 1.88 | 2.767 (7) | 168 |
N2—H6N···O50Fi | 0.90 | 1.89 | 2.756 (9) | 161 |
N2—H7N···O4E | 0.90 | 1.91 | 2.805 (10) | 173 |
N2—H7N···O40E | 0.90 | 2.02 | 2.909 (14) | 168 |
N2—H8N···O1B | 0.90 | 2.55 | 3.191 (6) | 129 |
N2—H8N···O5B | 0.90 | 2.04 | 2.923 (6) | 166 |
N3—H9N···O4F | 0.90 | 1.83 | 2.717 (9) | 168 |
N3—H9N···O40F | 0.90 | 2.17 | 3.065 (12) | 174 |
N3—H10N···O4B | 0.90 | 1.94 | 2.812 (5) | 162 |
N3—H11N···O5D | 0.90 | 1.92 | 2.801 (7) | 168 |
N3—H11N···O50D | 0.90 | 1.93 | 2.786 (7) | 157 |
N3—H12N···O5A | 0.90 | 1.87 | 2.741 (10) | 162 |
N3—H12N···O50A | 0.90 | 2.24 | 3.12 (2) | 167 |
N4—H13N···O5A | 0.90 | 1.86 | 2.748 (7) | 167 |
N4—H13N···O50A | 0.90 | 1.99 | 2.885 (14) | 175 |
N4—H14N···O4C | 0.90 | 1.92 | 2.822 (6) | 177 |
N4—H15N···O4Eiii | 0.90 | 1.80 | 2.682 (8) | 168 |
N4—H15N···O40Eiii | 0.90 | 2.06 | 2.954 (12) | 170 |
N4—H16N···O1D | 0.90 | 2.45 | 3.082 (7) | 128 |
N4—H16N···O5D | 0.90 | 2.15 | 3.011 (9) | 161 |
N4—H16N···O50D | 0.90 | 1.84 | 2.677 (10) | 154 |
N5—H17N···O4B | 0.90 | 1.92 | 2.797 (6) | 164 |
N5—H18N···O4D | 0.90 | 1.96 | 2.839 (8) | 165 |
N5—H18N···O40D | 0.90 | 1.89 | 2.760 (8) | 161 |
N5—H19N···O5E | 0.90 | 2.03 | 2.900 (10) | 164 |
N5—H19N···O50E | 0.90 | 1.80 | 2.640 (15) | 155 |
N5—H20N···O5Civ | 0.90 | 1.89 | 2.786 (6) | 172 |
N6—H21N···O4Div | 0.90 | 1.77 | 2.667 (9) | 172 |
N6—H21N···O40Div | 0.90 | 2.05 | 2.947 (10) | 175 |
N6—H22N···O4Cii | 0.90 | 1.90 | 2.784 (5) | 169 |
N6—H23N···O5E | 0.90 | 1.97 | 2.842 (8) | 164 |
N6—H23N···O50E | 0.90 | 1.80 | 2.638 (11) | 154 |
N6—H24N···O5Civ | 0.90 | 1.92 | 2.815 (6) | 171 |
C50D—H50D···O10Eiii | 0.96 | 2.61 | 3.424 (15) | 143 |
C5F—H5F1···O3Fv | 0.96 | 2.61 | 3.391 (13) | 139 |
Symmetry codes: (i) x+1/2, −y+1/2, z; (ii) x+1, y, z; (iii) x−1, y, z; (iv) x+1/2, −y+3/2, z; (v) x−1/2, −y+1/2, z. |
C5H10O6P·H4N | F(000) = 1368 |
Mr = 215.14 | Dx = 1.459 Mg m−3 |
Triclinic, P1 | Melting point = 444–448 K |
a = 11.873 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 19.569 (6) Å | Cell parameters from 11097 reflections |
c = 14.218 (5) Å | θ = 2.3–38.5° |
α = 116.88 (3)° | µ = 0.28 mm−1 |
β = 93.62 (3)° | T = 290 K |
γ = 90.15 (3)° | Plate, colourless |
V = 2938.8 (18) Å3 | 0.45 × 0.16 × 0.06 mm |
Z = 12 |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 9154 reflections with I > 2σ(I) |
Radiation source: Enhance (Mo) X-ray Source | Rint = 0.026 |
ω and phi scans | θmax = 30.0°, θmin = 2.3° |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | h = −16→16 |
Tmin = 0.968, Tmax = 1.000 | k = −17→27 |
35436 measured reflections | l = −20→19 |
16643 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: mixed |
wR(F2) = 0.093 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.036P)2] where P = (Fo2 + 2Fc2)/3 |
16643 reflections | (Δ/σ)max = 0.001 |
833 parameters | Δρmax = 0.32 e Å−3 |
264 restraints | Δρmin = −0.28 e Å−3 |
C5H10O6P·H4N | γ = 90.15 (3)° |
Mr = 215.14 | V = 2938.8 (18) Å3 |
Triclinic, P1 | Z = 12 |
a = 11.873 (4) Å | Mo Kα radiation |
b = 19.569 (6) Å | µ = 0.28 mm−1 |
c = 14.218 (5) Å | T = 290 K |
α = 116.88 (3)° | 0.45 × 0.16 × 0.06 mm |
β = 93.62 (3)° |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 16643 independent reflections |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | 9154 reflections with I > 2σ(I) |
Tmin = 0.968, Tmax = 1.000 | Rint = 0.026 |
35436 measured reflections |
R[F2 > 2σ(F2)] = 0.040 | 264 restraints |
wR(F2) = 0.093 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | Δρmax = 0.32 e Å−3 |
16643 reflections | Δρmin = −0.28 e Å−3 |
833 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
P1A | 0.40977 (3) | 0.14414 (2) | 0.33242 (3) | 0.03680 (10) | |
O1A | 0.40385 (9) | 0.10333 (6) | 0.20647 (8) | 0.0420 (3) | |
O21A | 0.56192 (10) | −0.07012 (6) | 0.15195 (9) | 0.0544 (3) | |
O22A | 0.61932 (9) | 0.04506 (6) | 0.15352 (9) | 0.0469 (3) | |
O3A | 0.52859 (8) | 0.11802 (6) | 0.36237 (8) | 0.0420 (3) | |
O4A | 0.31633 (9) | 0.11381 (6) | 0.36951 (9) | 0.0459 (3) | |
O5A | 0.42175 (9) | 0.22775 (6) | 0.37030 (10) | 0.0517 (3) | |
C1A | 0.42688 (13) | 0.02303 (9) | 0.15512 (13) | 0.0439 (4) | |
H1A1 | 0.4214 | 0.0046 | 0.0791 | 0.053* | |
H1A2 | 0.3711 | −0.0053 | 0.1719 | 0.053* | |
C2A | 0.54425 (13) | 0.00932 (8) | 0.19093 (13) | 0.0380 (4) | |
C3A | 0.55332 (13) | 0.03821 (8) | 0.30950 (12) | 0.0408 (4) | |
H3A1 | 0.5008 | 0.0090 | 0.3282 | 0.049* | |
H3A2 | 0.6291 | 0.0309 | 0.3323 | 0.049* | |
C4A | 0.5781 (2) | −0.11107 (11) | 0.04357 (16) | 0.0935 (8) | |
H4A1 | 0.5201 | −0.0990 | 0.0037 | 0.140* | |
H4A2 | 0.5744 | −0.1651 | 0.0228 | 0.140* | |
H4A3 | 0.6507 | −0.0971 | 0.0301 | 0.140* | |
C5A | 0.73489 (15) | 0.05007 (13) | 0.19038 (19) | 0.0801 (7) | |
H5A1 | 0.7458 | 0.0907 | 0.2612 | 0.120* | |
H5A2 | 0.7813 | 0.0605 | 0.1452 | 0.120* | |
H5A3 | 0.7555 | 0.0024 | 0.1896 | 0.120* | |
P1B | 0.92949 (13) | 0.24843 (7) | 0.35572 (9) | 0.0365 (3) | 0.800 (3) |
O1B | 1.0327 (2) | 0.30903 (14) | 0.38763 (12) | 0.0425 (10) | 0.800 (3) |
O21B | 1.05739 (17) | 0.32173 (14) | 0.14048 (16) | 0.0505 (6) | 0.800 (3) |
O22B | 1.16551 (19) | 0.25716 (13) | 0.21563 (16) | 0.0579 (6) | 0.800 (3) |
O3B | 0.94427 (16) | 0.19456 (9) | 0.23422 (12) | 0.0534 (5) | 0.800 (3) |
O4B | 0.82124 (19) | 0.28829 (15) | 0.3698 (2) | 0.0483 (7) | 0.800 (3) |
O5B | 0.9530 (2) | 0.20155 (14) | 0.4124 (2) | 0.0570 (6) | 0.800 (3) |
C1B | 1.0445 (2) | 0.34657 (12) | 0.32228 (19) | 0.0404 (11) | 0.800 (3) |
H1B1 | 1.1089 | 0.3823 | 0.3495 | 0.049* | 0.800 (3) |
H1B2 | 0.9776 | 0.3753 | 0.3238 | 0.049* | 0.800 (3) |
C2B | 1.0605 (2) | 0.28825 (12) | 0.20969 (15) | 0.0386 (6) | 0.800 (3) |
C3B | 0.9607 (2) | 0.23083 (13) | 0.16780 (16) | 0.0558 (7) | 0.800 (3) |
H3B1 | 0.8928 | 0.2570 | 0.1634 | 0.067* | 0.800 (3) |
H3B2 | 0.9735 | 0.1920 | 0.0971 | 0.067* | 0.800 (3) |
C4B | 1.1284 (3) | 0.38751 (16) | 0.1704 (3) | 0.0560 (7) | 0.800 (3) |
H4B1 | 1.0900 | 0.4324 | 0.2158 | 0.084* | 0.800 (3) |
H4B2 | 1.1469 | 0.3917 | 0.1084 | 0.084* | 0.800 (3) |
H4B3 | 1.1964 | 0.3832 | 0.2073 | 0.084* | 0.800 (3) |
C5B | 1.2064 (3) | 0.20287 (17) | 0.1198 (3) | 0.0824 (11) | 0.800 (3) |
H5B1 | 1.1542 | 0.1596 | 0.0867 | 0.124* | 0.800 (3) |
H5B2 | 1.2786 | 0.1862 | 0.1341 | 0.124* | 0.800 (3) |
H5B3 | 1.2142 | 0.2259 | 0.0735 | 0.124* | 0.800 (3) |
P10B | 0.9163 (5) | 0.2517 (3) | 0.3510 (4) | 0.052 (2)* | 0.200 (3) |
O10B | 1.0254 (7) | 0.3080 (5) | 0.3864 (4) | 0.041 (4)* | 0.200 (3) |
O23B | 1.0558 (7) | 0.2993 (5) | 0.1303 (6) | 0.052 (3)* | 0.200 (3) |
O24B | 1.2026 (5) | 0.2786 (4) | 0.2307 (6) | 0.050 (2)* | 0.200 (3) |
O30B | 0.9131 (4) | 0.2168 (3) | 0.2258 (4) | 0.0384 (18)* | 0.200 (3) |
O40B | 0.8147 (7) | 0.2966 (5) | 0.3914 (7) | 0.037 (3)* | 0.200 (3) |
O50B | 0.9432 (9) | 0.1884 (5) | 0.3783 (6) | 0.047 (3)* | 0.200 (3) |
C10B | 1.0490 (7) | 0.3415 (3) | 0.3181 (6) | 0.041 (4)* | 0.200 (3) |
H10A | 1.1084 | 0.3809 | 0.3518 | 0.049* | 0.200 (3) |
H10B | 0.9819 | 0.3655 | 0.3060 | 0.049* | 0.200 (3) |
C20B | 1.0852 (5) | 0.2812 (3) | 0.2135 (5) | 0.044 (3)* | 0.200 (3) |
C30B | 1.0209 (5) | 0.2055 (3) | 0.1811 (5) | 0.052 (2)* | 0.200 (3) |
H30A | 1.0096 | 0.1787 | 0.1047 | 0.062* | 0.200 (3) |
H30B | 1.0656 | 0.1737 | 0.2042 | 0.062* | 0.200 (3) |
C40B | 1.0958 (16) | 0.3711 (7) | 0.1421 (12) | 0.096 (6)* | 0.200 (3) |
H40A | 1.0707 | 0.3772 | 0.0809 | 0.145* | 0.200 (3) |
H40B | 1.1769 | 0.3735 | 0.1496 | 0.145* | 0.200 (3) |
H40C | 1.0671 | 0.4114 | 0.2039 | 0.145* | 0.200 (3) |
C50B | 1.2600 (7) | 0.2241 (6) | 0.1459 (8) | 0.069 (4)* | 0.200 (3) |
H50A | 1.3391 | 0.2275 | 0.1667 | 0.104* | 0.200 (3) |
H50B | 1.2493 | 0.2342 | 0.0860 | 0.104* | 0.200 (3) |
H50C | 1.2306 | 0.1735 | 0.1275 | 0.104* | 0.200 (3) |
P1C | 0.42809 (8) | 0.49192 (5) | 0.35245 (7) | 0.0348 (3) | 0.890 (3) |
O1C | 0.43792 (13) | 0.46375 (9) | 0.22938 (10) | 0.0487 (4) | 0.890 (3) |
O21C | 0.55104 (15) | 0.27544 (9) | 0.13794 (16) | 0.0534 (5) | 0.890 (3) |
O22C | 0.65860 (14) | 0.39001 (8) | 0.20384 (13) | 0.0588 (5) | 0.890 (3) |
O3C | 0.53399 (16) | 0.45392 (12) | 0.38260 (11) | 0.0416 (7) | 0.890 (3) |
O4C | 0.32179 (15) | 0.46151 (16) | 0.3708 (2) | 0.0459 (6) | 0.890 (3) |
O5C | 0.4511 (2) | 0.57625 (8) | 0.4062 (2) | 0.0528 (6) | 0.890 (3) |
C1C | 0.45276 (17) | 0.38356 (11) | 0.16496 (14) | 0.0503 (6) | 0.890 (3) |
H1C1 | 0.4614 | 0.3742 | 0.0928 | 0.060* | 0.890 (3) |
H1C2 | 0.3859 | 0.3549 | 0.1649 | 0.060* | 0.890 (3) |
C2C | 0.55556 (18) | 0.35512 (10) | 0.20453 (15) | 0.0386 (5) | 0.890 (3) |
C3C | 0.54642 (19) | 0.37326 (13) | 0.31882 (17) | 0.0411 (7) | 0.890 (3) |
H3C1 | 0.4818 | 0.3452 | 0.3245 | 0.049* | 0.890 (3) |
H3C2 | 0.6136 | 0.3570 | 0.3445 | 0.049* | 0.890 (3) |
C4C | 0.6257 (3) | 0.23066 (12) | 0.1680 (2) | 0.0665 (8) | 0.890 (3) |
H4C1 | 0.6154 | 0.1776 | 0.1176 | 0.100* | 0.890 (3) |
H4C2 | 0.6096 | 0.2368 | 0.2367 | 0.100* | 0.890 (3) |
H4C3 | 0.7023 | 0.2474 | 0.1701 | 0.100* | 0.890 (3) |
C5C | 0.6932 (3) | 0.37869 (15) | 0.1053 (2) | 0.0927 (10) | 0.890 (3) |
H5C1 | 0.6980 | 0.3248 | 0.0600 | 0.139* | 0.890 (3) |
H5C2 | 0.7658 | 0.4035 | 0.1149 | 0.139* | 0.890 (3) |
H5C3 | 0.6393 | 0.4000 | 0.0736 | 0.139* | 0.890 (3) |
P10C | 0.4202 (9) | 0.4872 (6) | 0.3513 (7) | 0.071 (4)* | 0.110 (3) |
O10C | 0.4179 (7) | 0.4383 (5) | 0.2261 (7) | 0.041 (3)* | 0.110 (3) |
O23C | 0.5560 (11) | 0.2916 (5) | 0.1374 (11) | 0.041 (3)* | 0.110 (3) |
O24C | 0.7066 (7) | 0.3783 (6) | 0.2292 (8) | 0.052 (3)* | 0.110 (3) |
O30C | 0.5305 (10) | 0.4568 (9) | 0.3884 (6) | 0.038 (5)* | 0.110 (3) |
O40C | 0.3189 (11) | 0.4684 (12) | 0.3917 (12) | 0.033 (5)* | 0.110 (3) |
O50C | 0.4451 (17) | 0.5685 (5) | 0.3769 (11) | 0.040 (5)* | 0.110 (3) |
C10C | 0.5251 (8) | 0.4186 (6) | 0.1815 (7) | 0.050 (4)* | 0.110 (3) |
H10C | 0.5705 | 0.4651 | 0.2023 | 0.060* | 0.110 (3) |
H10D | 0.5134 | 0.3935 | 0.1050 | 0.060* | 0.110 (3) |
C20C | 0.5890 (7) | 0.3658 (5) | 0.2166 (7) | 0.041 (3)* | 0.110 (3) |
C30C | 0.5563 (11) | 0.3783 (8) | 0.3239 (10) | 0.035 (5)* | 0.110 (3) |
H30C | 0.4909 | 0.3456 | 0.3153 | 0.042* | 0.110 (3) |
H30D | 0.6179 | 0.3640 | 0.3589 | 0.042* | 0.110 (3) |
C40C | 0.620 (2) | 0.2298 (6) | 0.136 (2) | 0.076 (8)* | 0.110 (3) |
H40D | 0.5936 | 0.1829 | 0.0763 | 0.114* | 0.110 (3) |
H40E | 0.6115 | 0.2256 | 0.2000 | 0.114* | 0.110 (3) |
H40F | 0.6983 | 0.2391 | 0.1309 | 0.114* | 0.110 (3) |
C50C | 0.7615 (10) | 0.3711 (12) | 0.1406 (12) | 0.075 (6)* | 0.110 (3) |
H50D | 0.8410 | 0.3815 | 0.1592 | 0.112* | 0.110 (3) |
H50E | 0.7317 | 0.4069 | 0.1173 | 0.112* | 0.110 (3) |
H50F | 0.7492 | 0.3199 | 0.0847 | 0.112* | 0.110 (3) |
P1D | 0.91600 (3) | 0.57801 (2) | 0.34239 (3) | 0.03660 (10) | |
O1D | 1.03339 (8) | 0.62561 (6) | 0.36902 (8) | 0.0419 (3) | |
O21D | 1.05401 (10) | 0.67122 (7) | 0.15320 (10) | 0.0561 (3) | |
O22D | 1.12185 (9) | 0.56043 (6) | 0.15796 (9) | 0.0501 (3) | |
O3D | 0.91077 (9) | 0.53209 (6) | 0.21674 (8) | 0.0428 (3) | |
O4D | 0.82035 (9) | 0.63049 (6) | 0.37550 (9) | 0.0439 (3) | |
O5D | 0.93200 (9) | 0.52260 (6) | 0.38592 (10) | 0.0518 (3) | |
C1D | 1.05299 (13) | 0.66912 (9) | 0.31309 (12) | 0.0404 (4) | |
H1D1 | 1.1278 | 0.6935 | 0.3345 | 0.049* | |
H1D2 | 0.9984 | 0.7091 | 0.3309 | 0.049* | |
C2D | 1.04336 (13) | 0.61847 (9) | 0.19510 (12) | 0.0380 (4) | |
C3D | 0.92808 (13) | 0.57735 (9) | 0.16191 (13) | 0.0449 (4) | |
H3D1 | 0.8697 | 0.6148 | 0.1775 | 0.054* | |
H3D2 | 0.9225 | 0.5443 | 0.0863 | 0.054* | |
C4D | 1.0685 (2) | 0.64142 (14) | 0.04657 (18) | 0.1029 (9) | |
H4D1 | 1.1409 | 0.6186 | 0.0323 | 0.154* | |
H4D2 | 1.0646 | 0.6817 | 0.0258 | 0.154* | |
H4D3 | 1.0101 | 0.6032 | 0.0074 | 0.154* | |
C5D | 1.23675 (16) | 0.58258 (13) | 0.19260 (19) | 0.0850 (7) | |
H5D1 | 1.2551 | 0.6280 | 0.1860 | 0.127* | |
H5D2 | 1.2839 | 0.5420 | 0.1500 | 0.127* | |
H5D3 | 1.2491 | 0.5928 | 0.2652 | 0.127* | |
P1E | 0.41657 (4) | 0.81139 (2) | 0.34746 (4) | 0.04214 (11) | |
O1E | 0.40840 (9) | 0.76842 (7) | 0.22186 (9) | 0.0525 (3) | |
O21E | 0.55273 (10) | 0.62840 (7) | 0.10940 (10) | 0.0611 (3) | |
O22E | 0.69942 (10) | 0.71615 (7) | 0.20537 (10) | 0.0568 (3) | |
O3E | 0.52916 (9) | 0.77669 (6) | 0.37414 (9) | 0.0477 (3) | |
O4E | 0.31579 (9) | 0.78616 (7) | 0.38136 (10) | 0.0532 (3) | |
O5E | 0.44041 (10) | 0.89460 (6) | 0.39035 (10) | 0.0606 (3) | |
C1E | 0.51453 (15) | 0.75901 (10) | 0.17554 (14) | 0.0546 (5) | |
H1E1 | 0.5566 | 0.8077 | 0.2063 | 0.066* | |
H1E2 | 0.5018 | 0.7420 | 0.1001 | 0.066* | |
C2E | 0.58227 (14) | 0.69996 (10) | 0.19535 (14) | 0.0446 (4) | |
C3E | 0.55372 (14) | 0.70137 (10) | 0.29957 (14) | 0.0512 (5) | |
H3E1 | 0.4890 | 0.6672 | 0.2871 | 0.061* | |
H3E2 | 0.6171 | 0.6833 | 0.3276 | 0.061* | |
C4E | 0.60150 (18) | 0.56389 (11) | 0.11729 (19) | 0.0863 (7) | |
H4E1 | 0.6773 | 0.5774 | 0.1488 | 0.129* | |
H4E2 | 0.6024 | 0.5215 | 0.0480 | 0.129* | |
H4E3 | 0.5573 | 0.5497 | 0.1604 | 0.129* | |
C5E | 0.74319 (17) | 0.72064 (13) | 0.11749 (18) | 0.0821 (7) | |
H5E1 | 0.7238 | 0.6741 | 0.0544 | 0.123* | |
H5E2 | 0.8239 | 0.7277 | 0.1285 | 0.123* | |
H5E3 | 0.7115 | 0.7632 | 0.1102 | 0.123* | |
P1F | 0.90603 (3) | 0.92163 (2) | 0.34103 (4) | 0.03922 (11) | |
O1F | 0.89452 (9) | 0.88590 (6) | 0.21557 (9) | 0.0493 (3) | |
O21F | 1.04941 (10) | 0.94776 (7) | 0.10488 (10) | 0.0612 (3) | |
O22F | 1.19096 (10) | 0.91508 (7) | 0.19679 (10) | 0.0605 (3) | |
O3F | 1.02340 (9) | 0.96954 (6) | 0.36764 (9) | 0.0455 (3) | |
O4F | 0.80974 (9) | 0.97289 (6) | 0.38012 (9) | 0.0501 (3) | |
O5F | 0.92409 (10) | 0.86278 (6) | 0.37802 (10) | 0.0537 (3) | |
C1F | 0.99909 (15) | 0.86069 (10) | 0.16731 (14) | 0.0540 (5) | |
H1F1 | 0.9843 | 0.8297 | 0.0917 | 0.065* | |
H1F2 | 1.0367 | 0.8294 | 0.1958 | 0.065* | |
C2F | 1.07553 (13) | 0.93000 (10) | 0.18864 (14) | 0.0452 (4) | |
C3F | 1.05232 (14) | 0.99704 (9) | 0.29491 (14) | 0.0484 (4) | |
H3F1 | 1.1189 | 1.0308 | 0.3233 | 0.058* | |
H3F2 | 0.9909 | 1.0262 | 0.2848 | 0.058* | |
C4F | 1.10462 (18) | 1.01607 (13) | 0.11398 (19) | 0.0876 (8) | |
H4F1 | 1.0687 | 1.0602 | 0.1642 | 0.131* | |
H4F2 | 1.0995 | 1.0162 | 0.0464 | 0.131* | |
H4F3 | 1.1826 | 1.0175 | 0.1374 | 0.131* | |
C5F | 1.23079 (18) | 0.85228 (12) | 0.10938 (19) | 0.0932 (8) | |
H5F1 | 1.2017 | 0.8055 | 0.1065 | 0.140* | |
H5F2 | 1.3118 | 0.8533 | 0.1163 | 0.140* | |
H5F3 | 1.2061 | 0.8551 | 0.0457 | 0.140* | |
N1 | 0.86314 (12) | 0.12792 (8) | 0.51519 (12) | 0.0481 (4) | |
H1N | 0.8836 | 0.1499 | 0.4749 | 0.057 (5)* | |
H2N | 0.8423 | 0.0786 | 0.4721 | 0.063 (6)* | |
H3N | 0.9248 | 0.1296 | 0.5565 | 0.072 (6)* | |
H4N | 0.8027 | 0.1522 | 0.5490 | 0.081 (7)* | |
N2 | 0.63893 (12) | 0.28272 (7) | 0.48559 (11) | 0.0448 (3) | |
H5N | 0.7013 | 0.2842 | 0.4537 | 0.059 (5)* | |
H6N | 0.5790 | 0.2585 | 0.4403 | 0.066 (6)* | |
H7N | 0.6577 | 0.2622 | 0.5295 | 0.070 (6)* | |
H8N | 0.6168 | 0.3307 | 0.5255 | 0.056 (5)* | |
N3 | 0.84780 (11) | 0.45257 (8) | 0.49975 (11) | 0.0444 (3) | |
H9N | 0.8336 | 0.4023 | 0.4574 | 0.066 (6)* | |
H10N | 0.8650 | 0.4754 | 0.4596 | 0.059 (5)* | |
H11N | 0.9118 | 0.4610 | 0.5415 | 0.079 (7)* | |
H12N | 0.7852 | 0.4723 | 0.5334 | 0.053 (5)* | |
N4 | 0.66436 (12) | 0.62767 (8) | 0.51377 (12) | 0.0489 (4) | |
H13N | 0.7222 | 0.6261 | 0.4749 | 0.053 (5)* | |
H14N | 0.6003 | 0.6090 | 0.4719 | 0.080 (7)* | |
H15N | 0.6519 | 0.6773 | 0.5564 | 0.083 (7)* | |
H16N | 0.6814 | 0.6031 | 0.5528 | 0.082 (7)* | |
N5 | 0.83748 (13) | 0.79113 (8) | 0.48941 (12) | 0.0529 (4) | |
H17N | 0.8531 | 0.8140 | 0.4490 | 0.071 (6)* | |
H18N | 0.8202 | 0.7410 | 0.4484 | 0.094 (8)* | |
H19N | 0.9019 | 0.7955 | 0.5291 | 0.081 (7)* | |
H20N | 0.7780 | 0.8128 | 0.5270 | 0.065 (6)* | |
N6 | 0.64709 (13) | 0.96078 (8) | 0.50411 (13) | 0.0526 (4) | |
H21N | 0.7062 | 0.9608 | 0.4674 | 0.074 (6)* | |
H22N | 0.5863 | 0.9339 | 0.4622 | 0.075 (7)* | |
H23N | 0.6647 | 0.9403 | 0.5483 | 0.068 (6)* | |
H24N | 0.6282 | 1.0095 | 0.5441 | 0.081 (7)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1A | 0.0347 (2) | 0.0318 (2) | 0.0446 (3) | 0.00786 (18) | 0.01067 (18) | 0.0169 (2) |
O1A | 0.0430 (6) | 0.0422 (6) | 0.0440 (7) | 0.0122 (5) | 0.0063 (5) | 0.0221 (6) |
O21A | 0.0749 (9) | 0.0322 (6) | 0.0551 (8) | 0.0138 (6) | 0.0257 (7) | 0.0161 (6) |
O22A | 0.0422 (7) | 0.0482 (7) | 0.0586 (8) | 0.0050 (5) | 0.0170 (6) | 0.0299 (6) |
O3A | 0.0382 (6) | 0.0380 (6) | 0.0425 (7) | 0.0098 (5) | 0.0038 (5) | 0.0116 (5) |
O4A | 0.0411 (6) | 0.0440 (7) | 0.0556 (7) | 0.0070 (5) | 0.0169 (5) | 0.0235 (6) |
O5A | 0.0517 (7) | 0.0329 (6) | 0.0694 (8) | 0.0105 (5) | 0.0161 (6) | 0.0206 (6) |
C1A | 0.0441 (10) | 0.0410 (10) | 0.0417 (10) | 0.0013 (8) | 0.0035 (8) | 0.0145 (8) |
C2A | 0.0414 (9) | 0.0294 (8) | 0.0432 (10) | 0.0058 (7) | 0.0129 (7) | 0.0153 (8) |
C3A | 0.0423 (9) | 0.0389 (9) | 0.0451 (10) | 0.0134 (7) | 0.0107 (7) | 0.0213 (8) |
C4A | 0.143 (2) | 0.0506 (13) | 0.0672 (16) | 0.0235 (14) | 0.0385 (15) | 0.0052 (12) |
C5A | 0.0442 (12) | 0.1051 (18) | 0.1057 (19) | −0.0071 (12) | 0.0118 (12) | 0.0600 (16) |
P1B | 0.0388 (4) | 0.0347 (5) | 0.0424 (5) | 0.0056 (3) | 0.0165 (3) | 0.0212 (4) |
O1B | 0.0424 (13) | 0.0529 (14) | 0.0364 (12) | −0.0003 (7) | 0.0091 (6) | 0.0231 (9) |
O21B | 0.0557 (11) | 0.0590 (14) | 0.0506 (11) | −0.0031 (10) | 0.0083 (8) | 0.0366 (10) |
O22B | 0.0487 (12) | 0.0701 (14) | 0.0662 (12) | 0.0275 (12) | 0.0275 (10) | 0.0377 (11) |
O3B | 0.0676 (12) | 0.0410 (10) | 0.0506 (10) | −0.0025 (9) | 0.0203 (8) | 0.0180 (8) |
O4B | 0.0402 (11) | 0.0534 (13) | 0.0561 (15) | 0.0092 (8) | 0.0194 (9) | 0.0270 (11) |
O5B | 0.0684 (14) | 0.0577 (13) | 0.0640 (16) | 0.0126 (10) | 0.0203 (13) | 0.0423 (14) |
C1B | 0.0412 (15) | 0.0362 (14) | 0.0459 (16) | 0.0007 (9) | 0.0139 (10) | 0.0191 (11) |
C2B | 0.0394 (12) | 0.0452 (13) | 0.0399 (13) | 0.0085 (10) | 0.0104 (9) | 0.0258 (11) |
C3B | 0.0649 (16) | 0.0610 (15) | 0.0377 (13) | −0.0121 (13) | 0.0083 (11) | 0.0185 (12) |
C4B | 0.0557 (18) | 0.0638 (17) | 0.069 (2) | −0.0029 (14) | 0.0125 (15) | 0.0470 (16) |
C5B | 0.092 (3) | 0.076 (2) | 0.092 (2) | 0.044 (2) | 0.058 (2) | 0.0430 (19) |
P1C | 0.0375 (3) | 0.0313 (3) | 0.0378 (4) | 0.0098 (2) | 0.0144 (2) | 0.0161 (2) |
O1C | 0.0614 (10) | 0.0469 (10) | 0.0436 (8) | 0.0195 (8) | 0.0171 (7) | 0.0238 (7) |
O21C | 0.0556 (10) | 0.0342 (8) | 0.0542 (10) | 0.0097 (8) | 0.0079 (7) | 0.0055 (8) |
O22C | 0.0465 (10) | 0.0578 (9) | 0.0657 (10) | −0.0035 (8) | 0.0269 (8) | 0.0196 (8) |
O3C | 0.0425 (9) | 0.0390 (9) | 0.0356 (9) | 0.0104 (6) | 0.0067 (6) | 0.0096 (6) |
O4C | 0.0405 (10) | 0.0445 (11) | 0.0515 (13) | 0.0078 (6) | 0.0174 (8) | 0.0190 (10) |
O5C | 0.0646 (12) | 0.0328 (8) | 0.0586 (14) | 0.0080 (7) | 0.0173 (11) | 0.0170 (8) |
C1C | 0.0555 (13) | 0.0518 (13) | 0.0358 (11) | 0.0144 (10) | 0.0068 (9) | 0.0125 (10) |
C2C | 0.0356 (11) | 0.0332 (10) | 0.0409 (11) | 0.0031 (8) | 0.0104 (9) | 0.0104 (9) |
C3C | 0.0424 (12) | 0.0381 (12) | 0.0432 (13) | 0.0120 (9) | 0.0101 (9) | 0.0178 (9) |
C4C | 0.0774 (18) | 0.0468 (14) | 0.068 (2) | 0.0271 (12) | 0.0174 (15) | 0.0175 (12) |
C5C | 0.103 (2) | 0.0822 (18) | 0.099 (2) | 0.0102 (17) | 0.066 (2) | 0.0398 (17) |
P1D | 0.0366 (2) | 0.0363 (2) | 0.0439 (3) | 0.00471 (18) | 0.01316 (19) | 0.0230 (2) |
O1D | 0.0395 (6) | 0.0524 (7) | 0.0409 (6) | −0.0035 (5) | 0.0056 (5) | 0.0269 (6) |
O21D | 0.0705 (9) | 0.0591 (8) | 0.0584 (8) | 0.0137 (6) | 0.0259 (7) | 0.0413 (7) |
O22D | 0.0437 (7) | 0.0483 (7) | 0.0635 (8) | 0.0139 (6) | 0.0199 (6) | 0.0278 (6) |
O3D | 0.0460 (7) | 0.0356 (6) | 0.0450 (7) | −0.0044 (5) | 0.0100 (5) | 0.0159 (6) |
O4D | 0.0418 (6) | 0.0438 (6) | 0.0536 (7) | 0.0107 (5) | 0.0184 (5) | 0.0268 (6) |
O5D | 0.0558 (7) | 0.0510 (7) | 0.0671 (8) | 0.0097 (6) | 0.0197 (6) | 0.0409 (7) |
C1D | 0.0408 (9) | 0.0400 (9) | 0.0433 (10) | −0.0013 (7) | 0.0107 (7) | 0.0203 (8) |
C2D | 0.0412 (9) | 0.0400 (9) | 0.0413 (10) | 0.0069 (7) | 0.0141 (7) | 0.0243 (8) |
C3D | 0.0452 (10) | 0.0516 (10) | 0.0394 (10) | 0.0019 (8) | 0.0056 (8) | 0.0216 (9) |
C4D | 0.149 (3) | 0.115 (2) | 0.0779 (18) | 0.0278 (18) | 0.0455 (17) | 0.0683 (17) |
C5D | 0.0451 (13) | 0.0994 (18) | 0.1055 (19) | 0.0198 (12) | 0.0081 (12) | 0.0417 (16) |
P1E | 0.0405 (2) | 0.0408 (3) | 0.0511 (3) | 0.0105 (2) | 0.0147 (2) | 0.0246 (2) |
O1E | 0.0463 (7) | 0.0652 (8) | 0.0526 (8) | 0.0184 (6) | 0.0089 (6) | 0.0319 (7) |
O21E | 0.0589 (8) | 0.0496 (8) | 0.0664 (9) | 0.0048 (6) | 0.0048 (7) | 0.0188 (7) |
O22E | 0.0441 (7) | 0.0572 (8) | 0.0712 (9) | 0.0008 (6) | 0.0122 (6) | 0.0298 (7) |
O3E | 0.0479 (7) | 0.0503 (7) | 0.0436 (7) | 0.0132 (6) | 0.0074 (5) | 0.0197 (6) |
O4E | 0.0436 (7) | 0.0558 (7) | 0.0696 (9) | 0.0095 (6) | 0.0199 (6) | 0.0347 (7) |
O5E | 0.0661 (9) | 0.0416 (7) | 0.0778 (9) | 0.0097 (6) | 0.0232 (7) | 0.0280 (7) |
C1E | 0.0617 (12) | 0.0614 (12) | 0.0499 (11) | 0.0191 (10) | 0.0202 (9) | 0.0311 (10) |
C2E | 0.0410 (10) | 0.0479 (10) | 0.0472 (10) | 0.0105 (8) | 0.0108 (8) | 0.0226 (9) |
C3E | 0.0492 (11) | 0.0534 (11) | 0.0590 (12) | 0.0144 (9) | 0.0099 (9) | 0.0317 (10) |
C4E | 0.0782 (16) | 0.0424 (12) | 0.124 (2) | 0.0060 (11) | 0.0062 (14) | 0.0254 (13) |
C5E | 0.0669 (14) | 0.0924 (17) | 0.1056 (19) | 0.0056 (12) | 0.0361 (13) | 0.0573 (15) |
P1F | 0.0357 (2) | 0.0400 (2) | 0.0450 (3) | 0.00117 (19) | 0.00905 (19) | 0.0211 (2) |
O1F | 0.0424 (7) | 0.0543 (7) | 0.0465 (7) | −0.0106 (6) | 0.0046 (5) | 0.0186 (6) |
O21F | 0.0584 (8) | 0.0740 (9) | 0.0631 (9) | −0.0050 (7) | 0.0042 (7) | 0.0416 (8) |
O22F | 0.0460 (8) | 0.0611 (8) | 0.0767 (9) | 0.0108 (6) | 0.0171 (7) | 0.0316 (8) |
O3F | 0.0429 (7) | 0.0501 (7) | 0.0415 (7) | −0.0074 (5) | 0.0046 (5) | 0.0189 (6) |
O4F | 0.0408 (7) | 0.0526 (7) | 0.0630 (8) | 0.0104 (6) | 0.0160 (6) | 0.0299 (6) |
O5F | 0.0542 (8) | 0.0512 (7) | 0.0677 (9) | 0.0055 (6) | 0.0130 (6) | 0.0361 (7) |
C1F | 0.0598 (12) | 0.0489 (11) | 0.0466 (11) | −0.0013 (9) | 0.0182 (9) | 0.0139 (9) |
C2F | 0.0401 (10) | 0.0489 (11) | 0.0480 (11) | −0.0011 (8) | 0.0102 (8) | 0.0223 (9) |
C3F | 0.0459 (10) | 0.0428 (10) | 0.0555 (12) | −0.0062 (8) | 0.0078 (8) | 0.0209 (9) |
C4F | 0.0790 (16) | 0.1013 (18) | 0.119 (2) | −0.0148 (14) | −0.0010 (14) | 0.0834 (18) |
C5F | 0.0699 (16) | 0.0825 (17) | 0.114 (2) | 0.0232 (13) | 0.0388 (15) | 0.0292 (16) |
N1 | 0.0423 (9) | 0.0460 (10) | 0.0660 (10) | 0.0088 (7) | 0.0170 (8) | 0.0325 (9) |
N2 | 0.0420 (8) | 0.0384 (8) | 0.0574 (9) | 0.0049 (7) | 0.0138 (8) | 0.0235 (8) |
N3 | 0.0433 (9) | 0.0409 (9) | 0.0587 (9) | 0.0108 (7) | 0.0209 (8) | 0.0288 (8) |
N4 | 0.0489 (9) | 0.0407 (9) | 0.0663 (10) | 0.0138 (7) | 0.0294 (9) | 0.0290 (8) |
N5 | 0.0518 (10) | 0.0418 (9) | 0.0758 (11) | 0.0144 (7) | 0.0335 (9) | 0.0323 (9) |
N6 | 0.0491 (10) | 0.0483 (9) | 0.0750 (11) | 0.0142 (8) | 0.0274 (9) | 0.0377 (9) |
P1A—O5A | 1.4764 (12) | C10C—H10D | 0.9700 |
P1A—O4A | 1.4882 (12) | C20C—C30C | 1.508 (3) |
P1A—O1A | 1.5938 (13) | C30C—H30C | 0.9700 |
P1A—O3A | 1.5993 (11) | C30C—H30D | 0.9700 |
O1A—C1A | 1.4378 (18) | C40C—H40D | 0.9600 |
O21A—C4A | 1.405 (2) | C40C—H40E | 0.9600 |
O21A—C2A | 1.4161 (18) | C40C—H40F | 0.9600 |
O22A—C2A | 1.3998 (18) | C50C—H50D | 0.9600 |
O22A—C5A | 1.424 (2) | C50C—H50E | 0.9600 |
O3A—C3A | 1.4349 (18) | C50C—H50F | 0.9600 |
C1A—C2A | 1.519 (2) | P1D—O5D | 1.4793 (11) |
C1A—H1A1 | 0.9700 | P1D—O4D | 1.4840 (12) |
C1A—H1A2 | 0.9700 | P1D—O3D | 1.5928 (14) |
C2A—C3A | 1.513 (2) | P1D—O1D | 1.6003 (12) |
C3A—H3A1 | 0.9700 | O1D—C1D | 1.4304 (17) |
C3A—H3A2 | 0.9700 | O21D—C4D | 1.379 (2) |
C4A—H4A1 | 0.9600 | O21D—C2D | 1.4147 (17) |
C4A—H4A2 | 0.9600 | O22D—C2D | 1.4008 (17) |
C4A—H4A3 | 0.9600 | O22D—C5D | 1.418 (2) |
C5A—H5A1 | 0.9600 | O3D—C3D | 1.4416 (17) |
C5A—H5A2 | 0.9600 | C1D—C2D | 1.511 (2) |
C5A—H5A3 | 0.9600 | C1D—H1D1 | 0.9700 |
P1B—O4B | 1.4822 (16) | C1D—H1D2 | 0.9700 |
P1B—O5B | 1.4871 (15) | C2D—C3D | 1.521 (2) |
P1B—O3B | 1.5870 (15) | C3D—H3D1 | 0.9700 |
P1B—O1B | 1.5970 (15) | C3D—H3D2 | 0.9700 |
O1B—C1B | 1.4337 (18) | C4D—H4D1 | 0.9600 |
O21B—C2B | 1.406 (2) | C4D—H4D2 | 0.9600 |
O21B—C4B | 1.415 (3) | C4D—H4D3 | 0.9600 |
O22B—C2B | 1.403 (3) | C5D—H5D1 | 0.9600 |
O22B—C5B | 1.414 (2) | C5D—H5D2 | 0.9600 |
O3B—C3B | 1.436 (2) | C5D—H5D3 | 0.9600 |
C1B—C2B | 1.513 (2) | P1E—O5E | 1.4769 (13) |
C1B—H1B1 | 0.9700 | P1E—O4E | 1.4809 (12) |
C1B—H1B2 | 0.9700 | P1E—O1E | 1.5892 (14) |
C2B—C3B | 1.523 (3) | P1E—O3E | 1.6018 (12) |
C3B—H3B1 | 0.9700 | O1E—C1E | 1.4324 (19) |
C3B—H3B2 | 0.9700 | O21E—C2E | 1.405 (2) |
C4B—H4B1 | 0.9600 | O21E—C4E | 1.437 (2) |
C4B—H4B2 | 0.9600 | O22E—C2E | 1.410 (2) |
C4B—H4B3 | 0.9600 | O22E—C5E | 1.421 (2) |
C5B—H5B1 | 0.9600 | O3E—C3E | 1.418 (2) |
C5B—H5B2 | 0.9600 | C1E—C2E | 1.527 (2) |
C5B—H5B3 | 0.9600 | C1E—H1E1 | 0.9700 |
P10B—O40B | 1.481 (2) | C1E—H1E2 | 0.9700 |
P10B—O50B | 1.485 (2) | C2E—C3E | 1.529 (2) |
P10B—O30B | 1.590 (2) | C3E—H3E1 | 0.9700 |
P10B—O10B | 1.599 (2) | C3E—H3E2 | 0.9700 |
O10B—C10B | 1.435 (2) | C4E—H4E1 | 0.9600 |
O23B—C20B | 1.407 (3) | C4E—H4E2 | 0.9600 |
O23B—C40B | 1.414 (3) | C4E—H4E3 | 0.9600 |
O24B—C20B | 1.404 (3) | C5E—H5E1 | 0.9600 |
O24B—C50B | 1.414 (3) | C5E—H5E2 | 0.9600 |
O30B—C30B | 1.438 (3) | C5E—H5E3 | 0.9600 |
C10B—C20B | 1.512 (3) | P1F—O5F | 1.4776 (11) |
C10B—H10A | 0.9700 | P1F—O4F | 1.4846 (12) |
C10B—H10B | 0.9700 | P1F—O1F | 1.5908 (14) |
C20B—C30B | 1.523 (3) | P1F—O3F | 1.6031 (13) |
C30B—H30A | 0.9700 | O1F—C1F | 1.4354 (19) |
C30B—H30B | 0.9700 | O21F—C2F | 1.4013 (19) |
C40B—H40A | 0.9600 | O21F—C4F | 1.436 (2) |
C40B—H40B | 0.9600 | O22F—C5F | 1.405 (2) |
C40B—H40C | 0.9600 | O22F—C2F | 1.4105 (19) |
C50B—H50A | 0.9600 | O3F—C3F | 1.4227 (18) |
C50B—H50B | 0.9600 | C1F—C2F | 1.530 (2) |
C50B—H50C | 0.9600 | C1F—H1F1 | 0.9700 |
P1C—O4C | 1.4807 (14) | C1F—H1F2 | 0.9700 |
P1C—O5C | 1.4876 (15) | C2F—C3F | 1.530 (2) |
P1C—O1C | 1.5916 (14) | C3F—H3F1 | 0.9700 |
P1C—O3C | 1.5946 (12) | C3F—H3F2 | 0.9700 |
O1C—C1C | 1.433 (2) | C4F—H4F1 | 0.9600 |
O21C—C2C | 1.410 (2) | C4F—H4F2 | 0.9600 |
O21C—C4C | 1.425 (2) | C4F—H4F3 | 0.9600 |
O22C—C2C | 1.402 (2) | C5F—H5F1 | 0.9600 |
O22C—C5C | 1.405 (2) | C5F—H5F2 | 0.9600 |
O3C—C3C | 1.4350 (19) | C5F—H5F3 | 0.9600 |
C1C—C2C | 1.522 (2) | N1—H1N | 0.9000 |
C1C—H1C1 | 0.9700 | N1—H2N | 0.9013 |
C1C—H1C2 | 0.9700 | N1—H3N | 0.8997 |
C2C—C3C | 1.510 (2) | N1—H4N | 0.9000 |
C3C—H3C1 | 0.9700 | N2—H5N | 0.8994 |
C3C—H3C2 | 0.9700 | N2—H6N | 0.9000 |
C4C—H4C1 | 0.9600 | N2—H7N | 0.9002 |
C4C—H4C2 | 0.9600 | N2—H8N | 0.8998 |
C4C—H4C3 | 0.9600 | N3—H9N | 0.8992 |
C5C—H5C1 | 0.9600 | N3—H10N | 0.9005 |
C5C—H5C2 | 0.9600 | N3—H11N | 0.9003 |
C5C—H5C3 | 0.9600 | N3—H12N | 0.8995 |
P10C—O40C | 1.480 (2) | N4—H13N | 0.9001 |
P10C—O50C | 1.486 (2) | N4—H14N | 0.9012 |
P10C—O10C | 1.593 (2) | N4—H15N | 0.9005 |
P10C—O30C | 1.596 (2) | N4—H16N | 0.8998 |
O10C—C10C | 1.433 (3) | N5—H17N | 0.8993 |
O23C—C20C | 1.411 (3) | N5—H18N | 0.9000 |
O23C—C40C | 1.425 (3) | N5—H19N | 0.9012 |
O24C—C20C | 1.403 (3) | N5—H20N | 0.8999 |
O24C—C50C | 1.405 (3) | N6—H21N | 0.9013 |
O30C—C30C | 1.435 (3) | N6—H22N | 0.9010 |
C10C—C20C | 1.521 (3) | N6—H23N | 0.9009 |
C10C—H10C | 0.9700 | N6—H24N | 0.8991 |
O5A—P1A—O4A | 118.63 (7) | O23C—C20C—C30C | 111.6 (3) |
O5A—P1A—O1A | 108.40 (7) | O24C—C20C—C10C | 114.2 (3) |
O4A—P1A—O1A | 109.92 (7) | O23C—C20C—C10C | 103.7 (3) |
O5A—P1A—O3A | 106.10 (7) | C30C—C20C—C10C | 110.6 (2) |
O4A—P1A—O3A | 110.09 (6) | O30C—C30C—C20C | 111.3 (3) |
O1A—P1A—O3A | 102.45 (7) | O30C—C30C—H30C | 109.4 |
C1A—O1A—P1A | 116.85 (9) | C20C—C30C—H30C | 109.4 |
C4A—O21A—C2A | 116.38 (13) | O30C—C30C—H30D | 109.4 |
C2A—O22A—C5A | 116.34 (13) | C20C—C30C—H30D | 109.4 |
C3A—O3A—P1A | 118.21 (10) | H30C—C30C—H30D | 108.0 |
O1A—C1A—C2A | 110.51 (13) | O23C—C40C—H40D | 109.5 |
O1A—C1A—H1A1 | 109.5 | O23C—C40C—H40E | 109.5 |
C2A—C1A—H1A1 | 109.5 | H40D—C40C—H40E | 109.5 |
O1A—C1A—H1A2 | 109.5 | O23C—C40C—H40F | 109.5 |
C2A—C1A—H1A2 | 109.5 | H40D—C40C—H40F | 109.5 |
H1A1—C1A—H1A2 | 108.1 | H40E—C40C—H40F | 109.5 |
O22A—C2A—O21A | 112.63 (12) | O24C—C50C—H50D | 109.5 |
O22A—C2A—C3A | 115.01 (14) | O24C—C50C—H50E | 109.5 |
O21A—C2A—C3A | 103.02 (12) | H50D—C50C—H50E | 109.5 |
O22A—C2A—C1A | 105.67 (12) | O24C—C50C—H50F | 109.5 |
O21A—C2A—C1A | 110.85 (14) | H50D—C50C—H50F | 109.5 |
C3A—C2A—C1A | 109.77 (13) | H50E—C50C—H50F | 109.5 |
O3A—C3A—C2A | 110.56 (11) | O5D—P1D—O4D | 118.86 (7) |
O3A—C3A—H3A1 | 109.5 | O5D—P1D—O3D | 108.39 (7) |
C2A—C3A—H3A1 | 109.5 | O4D—P1D—O3D | 109.82 (7) |
O3A—C3A—H3A2 | 109.5 | O5D—P1D—O1D | 105.72 (7) |
C2A—C3A—H3A2 | 109.5 | O4D—P1D—O1D | 110.64 (7) |
H3A1—C3A—H3A2 | 108.1 | O3D—P1D—O1D | 102.04 (7) |
O21A—C4A—H4A1 | 109.5 | C1D—O1D—P1D | 117.76 (10) |
O21A—C4A—H4A2 | 109.5 | C4D—O21D—C2D | 117.20 (15) |
H4A1—C4A—H4A2 | 109.5 | C2D—O22D—C5D | 116.78 (14) |
O21A—C4A—H4A3 | 109.5 | C3D—O3D—P1D | 115.91 (10) |
H4A1—C4A—H4A3 | 109.5 | O1D—C1D—C2D | 110.96 (12) |
H4A2—C4A—H4A3 | 109.5 | O1D—C1D—H1D1 | 109.4 |
O22A—C5A—H5A1 | 109.5 | C2D—C1D—H1D1 | 109.4 |
O22A—C5A—H5A2 | 109.5 | O1D—C1D—H1D2 | 109.4 |
H5A1—C5A—H5A2 | 109.5 | C2D—C1D—H1D2 | 109.4 |
O22A—C5A—H5A3 | 109.5 | H1D1—C1D—H1D2 | 108.0 |
H5A1—C5A—H5A3 | 109.5 | O22D—C2D—O21D | 112.62 (12) |
H5A2—C5A—H5A3 | 109.5 | O22D—C2D—C1D | 115.29 (13) |
O4B—P1B—O5B | 118.64 (9) | O21D—C2D—C1D | 103.19 (13) |
O4B—P1B—O3B | 110.78 (12) | O22D—C2D—C3D | 105.43 (13) |
O5B—P1B—O3B | 106.91 (12) | O21D—C2D—C3D | 110.76 (13) |
O4B—P1B—O1B | 109.85 (9) | C1D—C2D—C3D | 109.62 (13) |
O5B—P1B—O1B | 106.95 (10) | O3D—C3D—C2D | 110.80 (12) |
O3B—P1B—O1B | 102.42 (8) | O3D—C3D—H3D1 | 109.5 |
C1B—O1B—P1B | 116.82 (12) | C2D—C3D—H3D1 | 109.5 |
C2B—O21B—C4B | 116.65 (16) | O3D—C3D—H3D2 | 109.5 |
C2B—O22B—C5B | 117.4 (2) | C2D—C3D—H3D2 | 109.5 |
C3B—O3B—P1B | 117.54 (14) | H3D1—C3D—H3D2 | 108.1 |
O1B—C1B—C2B | 110.31 (14) | O21D—C4D—H4D1 | 109.5 |
O1B—C1B—H1B1 | 109.6 | O21D—C4D—H4D2 | 109.5 |
C2B—C1B—H1B1 | 109.6 | H4D1—C4D—H4D2 | 109.5 |
O1B—C1B—H1B2 | 109.6 | O21D—C4D—H4D3 | 109.5 |
C2B—C1B—H1B2 | 109.6 | H4D1—C4D—H4D3 | 109.5 |
H1B1—C1B—H1B2 | 108.1 | H4D2—C4D—H4D3 | 109.5 |
O22B—C2B—O21B | 112.27 (15) | O22D—C5D—H5D1 | 109.5 |
O22B—C2B—C1B | 104.43 (17) | O22D—C5D—H5D2 | 109.5 |
O21B—C2B—C1B | 111.93 (16) | H5D1—C5D—H5D2 | 109.5 |
O22B—C2B—C3B | 115.20 (19) | O22D—C5D—H5D3 | 109.5 |
O21B—C2B—C3B | 103.58 (18) | H5D1—C5D—H5D3 | 109.5 |
C1B—C2B—C3B | 109.63 (16) | H5D2—C5D—H5D3 | 109.5 |
O3B—C3B—C2B | 111.88 (17) | O5E—P1E—O4E | 117.94 (8) |
O3B—C3B—H3B1 | 109.2 | O5E—P1E—O1E | 112.62 (7) |
C2B—C3B—H3B1 | 109.2 | O4E—P1E—O1E | 106.78 (8) |
O3B—C3B—H3B2 | 109.2 | O5E—P1E—O3E | 105.99 (8) |
C2B—C3B—H3B2 | 109.2 | O4E—P1E—O3E | 111.29 (7) |
H3B1—C3B—H3B2 | 107.9 | O1E—P1E—O3E | 100.97 (7) |
O21B—C4B—H4B1 | 109.5 | C1E—O1E—P1E | 114.68 (11) |
O21B—C4B—H4B2 | 109.5 | C2E—O21E—C4E | 114.88 (15) |
H4B1—C4B—H4B2 | 109.5 | C2E—O22E—C5E | 115.12 (15) |
O21B—C4B—H4B3 | 109.5 | C3E—O3E—P1E | 116.24 (11) |
H4B1—C4B—H4B3 | 109.5 | O1E—C1E—C2E | 109.64 (13) |
H4B2—C4B—H4B3 | 109.5 | O1E—C1E—H1E1 | 109.7 |
O22B—C5B—H5B1 | 109.5 | C2E—C1E—H1E1 | 109.7 |
O22B—C5B—H5B2 | 109.5 | O1E—C1E—H1E2 | 109.7 |
H5B1—C5B—H5B2 | 109.5 | C2E—C1E—H1E2 | 109.7 |
O22B—C5B—H5B3 | 109.5 | H1E1—C1E—H1E2 | 108.2 |
H5B1—C5B—H5B3 | 109.5 | O21E—C2E—O22E | 111.46 (14) |
H5B2—C5B—H5B3 | 109.5 | O21E—C2E—C1E | 106.29 (14) |
O40B—P10B—O50B | 119.2 (2) | O22E—C2E—C1E | 111.76 (14) |
O40B—P10B—O30B | 110.6 (2) | O21E—C2E—C3E | 111.06 (14) |
O50B—P10B—O30B | 107.1 (2) | O22E—C2E—C3E | 105.96 (14) |
O40B—P10B—O10B | 109.7 (2) | C1E—C2E—C3E | 110.38 (13) |
O50B—P10B—O10B | 107.3 (2) | O3E—C3E—C2E | 110.56 (13) |
O30B—P10B—O10B | 101.43 (18) | O3E—C3E—H3E1 | 109.5 |
C10B—O10B—P10B | 115.8 (3) | C2E—C3E—H3E1 | 109.5 |
C20B—O23B—C40B | 116.8 (4) | O3E—C3E—H3E2 | 109.5 |
C20B—O24B—C50B | 116.9 (4) | C2E—C3E—H3E2 | 109.5 |
C30B—O30B—P10B | 116.1 (3) | H3E1—C3E—H3E2 | 108.1 |
O10B—C10B—C20B | 110.7 (3) | O21E—C4E—H4E1 | 109.5 |
O10B—C10B—H10A | 109.5 | O21E—C4E—H4E2 | 109.5 |
C20B—C10B—H10A | 109.5 | H4E1—C4E—H4E2 | 109.5 |
O10B—C10B—H10B | 109.5 | O21E—C4E—H4E3 | 109.5 |
C20B—C10B—H10B | 109.5 | H4E1—C4E—H4E3 | 109.5 |
H10A—C10B—H10B | 108.1 | H4E2—C4E—H4E3 | 109.5 |
O24B—C20B—O23B | 112.4 (3) | O22E—C5E—H5E1 | 109.5 |
O24B—C20B—C10B | 104.2 (3) | O22E—C5E—H5E2 | 109.5 |
O23B—C20B—C10B | 112.0 (3) | H5E1—C5E—H5E2 | 109.5 |
O24B—C20B—C30B | 114.6 (3) | O22E—C5E—H5E3 | 109.5 |
O23B—C20B—C30B | 103.5 (3) | H5E1—C5E—H5E3 | 109.5 |
C10B—C20B—C30B | 110.4 (2) | H5E2—C5E—H5E3 | 109.5 |
O30B—C30B—C20B | 112.0 (3) | O5F—P1F—O4F | 118.02 (7) |
O30B—C30B—H30A | 109.2 | O5F—P1F—O1F | 112.41 (8) |
C20B—C30B—H30A | 109.2 | O4F—P1F—O1F | 106.68 (7) |
O30B—C30B—H30B | 109.2 | O5F—P1F—O3F | 106.06 (7) |
C20B—C30B—H30B | 109.2 | O4F—P1F—O3F | 111.50 (7) |
H30A—C30B—H30B | 107.9 | O1F—P1F—O3F | 100.90 (7) |
O23B—C40B—H40A | 109.5 | C1F—O1F—P1F | 113.77 (11) |
O23B—C40B—H40B | 109.5 | C2F—O21F—C4F | 115.27 (15) |
H40A—C40B—H40B | 109.5 | C5F—O22F—C2F | 116.11 (16) |
O23B—C40B—H40C | 109.5 | C3F—O3F—P1F | 116.51 (10) |
H40A—C40B—H40C | 109.5 | O1F—C1F—C2F | 109.97 (13) |
H40B—C40B—H40C | 109.5 | O1F—C1F—H1F1 | 109.7 |
O24B—C50B—H50A | 109.5 | C2F—C1F—H1F1 | 109.7 |
O24B—C50B—H50B | 109.5 | O1F—C1F—H1F2 | 109.7 |
H50A—C50B—H50B | 109.5 | C2F—C1F—H1F2 | 109.7 |
O24B—C50B—H50C | 109.5 | H1F1—C1F—H1F2 | 108.2 |
H50A—C50B—H50C | 109.5 | O21F—C2F—O22F | 111.86 (13) |
H50B—C50B—H50C | 109.5 | O21F—C2F—C1F | 105.86 (14) |
O4C—P1C—O5C | 118.60 (9) | O22F—C2F—C1F | 112.17 (14) |
O4C—P1C—O1C | 110.46 (11) | O21F—C2F—C3F | 111.30 (13) |
O5C—P1C—O1C | 107.07 (10) | O22F—C2F—C3F | 105.82 (15) |
O4C—P1C—O3C | 110.24 (8) | C1F—C2F—C3F | 109.91 (13) |
O5C—P1C—O3C | 106.95 (9) | O3F—C3F—C2F | 110.34 (13) |
O1C—P1C—O3C | 102.22 (7) | O3F—C3F—H3F1 | 109.6 |
C1C—O1C—P1C | 117.28 (13) | C2F—C3F—H3F1 | 109.6 |
C2C—O21C—C4C | 116.54 (16) | O3F—C3F—H3F2 | 109.6 |
C2C—O22C—C5C | 117.35 (19) | C2F—C3F—H3F2 | 109.6 |
C3C—O3C—P1C | 117.18 (11) | H3F1—C3F—H3F2 | 108.1 |
O1C—C1C—C2C | 111.84 (16) | O21F—C4F—H4F1 | 109.5 |
O1C—C1C—H1C1 | 109.2 | O21F—C4F—H4F2 | 109.5 |
C2C—C1C—H1C1 | 109.2 | H4F1—C4F—H4F2 | 109.5 |
O1C—C1C—H1C2 | 109.2 | O21F—C4F—H4F3 | 109.5 |
C2C—C1C—H1C2 | 109.2 | H4F1—C4F—H4F3 | 109.5 |
H1C1—C1C—H1C2 | 107.9 | H4F2—C4F—H4F3 | 109.5 |
O22C—C2C—O21C | 112.52 (14) | O22F—C5F—H5F1 | 109.5 |
O22C—C2C—C3C | 104.58 (17) | O22F—C5F—H5F2 | 109.5 |
O21C—C2C—C3C | 111.78 (14) | H5F1—C5F—H5F2 | 109.5 |
O22C—C2C—C1C | 114.61 (16) | O22F—C5F—H5F3 | 109.5 |
O21C—C2C—C1C | 103.69 (17) | H5F1—C5F—H5F3 | 109.5 |
C3C—C2C—C1C | 109.85 (14) | H5F2—C5F—H5F3 | 109.5 |
O3C—C3C—C2C | 110.73 (13) | H1N—N1—H2N | 108.1 |
O3C—C3C—H3C1 | 109.5 | H1N—N1—H3N | 106.7 |
C2C—C3C—H3C1 | 109.5 | H2N—N1—H3N | 109.4 |
O3C—C3C—H3C2 | 109.5 | H1N—N1—H4N | 107.9 |
C2C—C3C—H3C2 | 109.5 | H2N—N1—H4N | 108.3 |
H3C1—C3C—H3C2 | 108.1 | H3N—N1—H4N | 116.1 |
O21C—C4C—H4C1 | 109.5 | H5N—N2—H6N | 113.8 |
O21C—C4C—H4C2 | 109.5 | H5N—N2—H7N | 107.4 |
H4C1—C4C—H4C2 | 109.5 | H6N—N2—H7N | 113.0 |
O21C—C4C—H4C3 | 109.5 | H5N—N2—H8N | 109.9 |
H4C1—C4C—H4C3 | 109.5 | H6N—N2—H8N | 105.2 |
H4C2—C4C—H4C3 | 109.5 | H7N—N2—H8N | 107.3 |
O22C—C5C—H5C1 | 109.5 | H9N—N3—H10N | 108.7 |
O22C—C5C—H5C2 | 109.5 | H9N—N3—H11N | 111.9 |
H5C1—C5C—H5C2 | 109.5 | H10N—N3—H11N | 102.0 |
O22C—C5C—H5C3 | 109.5 | H9N—N3—H12N | 108.0 |
H5C1—C5C—H5C3 | 109.5 | H10N—N3—H12N | 110.3 |
H5C2—C5C—H5C3 | 109.5 | H11N—N3—H12N | 115.7 |
O40C—P10C—O50C | 118.8 (3) | H13N—N4—H14N | 110.4 |
O40C—P10C—O10C | 110.4 (3) | H13N—N4—H15N | 107.8 |
O50C—P10C—O10C | 107.4 (3) | H14N—N4—H15N | 105.5 |
O40C—P10C—O30C | 110.2 (3) | H13N—N4—H16N | 110.4 |
O50C—P10C—O30C | 107.0 (3) | H14N—N4—H16N | 112.7 |
O10C—P10C—O30C | 101.5 (2) | H15N—N4—H16N | 109.9 |
C10C—O10C—P10C | 116.6 (3) | H17N—N5—H18N | 110.1 |
C20C—O23C—C40C | 116.8 (4) | H17N—N5—H19N | 105.4 |
C20C—O24C—C50C | 117.3 (4) | H18N—N5—H19N | 108.7 |
C30C—O30C—P10C | 116.5 (3) | H17N—N5—H20N | 110.1 |
O10C—C10C—C20C | 112.5 (3) | H18N—N5—H20N | 108.3 |
O10C—C10C—H10C | 109.1 | H19N—N5—H20N | 114.2 |
C20C—C10C—H10C | 109.1 | H21N—N6—H22N | 112.9 |
O10C—C10C—H10D | 109.1 | H21N—N6—H23N | 111.4 |
C20C—C10C—H10D | 109.1 | H22N—N6—H23N | 106.9 |
H10C—C10C—H10D | 107.8 | H21N—N6—H24N | 109.0 |
O24C—C20C—O23C | 112.4 (3) | H22N—N6—H24N | 109.3 |
O24C—C20C—C30C | 104.5 (3) | H23N—N6—H24N | 107.1 |
O5A—P1A—O1A—C1A | 161.43 (10) | O40C—P10C—O10C—C10C | −148.9 (8) |
O4A—P1A—O1A—C1A | −67.46 (11) | O50C—P10C—O10C—C10C | 80.1 (8) |
O3A—P1A—O1A—C1A | 49.55 (11) | O30C—P10C—O10C—C10C | −32.0 (7) |
O5A—P1A—O3A—C3A | −162.24 (10) | O40C—P10C—O30C—C30C | 84.9 (8) |
O4A—P1A—O3A—C3A | 68.23 (12) | O50C—P10C—O30C—C30C | −144.5 (7) |
O1A—P1A—O3A—C3A | −48.66 (11) | O10C—P10C—O30C—C30C | −32.1 (7) |
P1A—O1A—C1A—C2A | −58.76 (15) | P10C—O10C—C10C—C20C | 64.4 (7) |
C5A—O22A—C2A—O21A | −67.9 (2) | C50C—O24C—C20C—O23C | 59.3 (13) |
C5A—O22A—C2A—C3A | 49.76 (19) | C50C—O24C—C20C—C30C | −179.6 (12) |
C5A—O22A—C2A—C1A | 170.98 (15) | C50C—O24C—C20C—C10C | −58.5 (13) |
C4A—O21A—C2A—O22A | −44.7 (2) | C40C—O23C—C20C—O24C | 43 (2) |
C4A—O21A—C2A—C3A | −169.23 (16) | C40C—O23C—C20C—C30C | −74 (2) |
C4A—O21A—C2A—C1A | 73.4 (2) | C40C—O23C—C20C—C10C | 167.1 (19) |
O1A—C1A—C2A—O22A | −65.56 (16) | O10C—C10C—C20C—O24C | −145.5 (7) |
O1A—C1A—C2A—O21A | 172.14 (11) | O10C—C10C—C20C—O23C | 91.9 (8) |
O1A—C1A—C2A—C3A | 59.00 (16) | O10C—C10C—C20C—C30C | −28.0 (7) |
P1A—O3A—C3A—C2A | 56.28 (15) | P10C—O30C—C30C—C20C | 67.1 (6) |
O22A—C2A—C3A—O3A | 61.57 (16) | O24C—C20C—C30C—O30C | 90.4 (7) |
O21A—C2A—C3A—O3A | −175.50 (12) | O23C—C20C—C30C—O30C | −147.9 (7) |
C1A—C2A—C3A—O3A | −57.39 (17) | C10C—C20C—C30C—O30C | −32.9 (7) |
O4B—P1B—O1B—C1B | −66.2 (2) | O5D—P1D—O1D—C1D | 163.90 (10) |
O5B—P1B—O1B—C1B | 163.82 (18) | O4D—P1D—O1D—C1D | −66.17 (12) |
O3B—P1B—O1B—C1B | 51.58 (18) | O3D—P1D—O1D—C1D | 50.63 (11) |
O4B—P1B—O3B—C3B | 68.2 (2) | O5D—P1D—O3D—C3D | −162.78 (10) |
O5B—P1B—O3B—C3B | −161.17 (18) | O4D—P1D—O3D—C3D | 65.89 (11) |
O1B—P1B—O3B—C3B | −48.9 (2) | O1D—P1D—O3D—C3D | −51.50 (11) |
P1B—O1B—C1B—C2B | −60.0 (2) | P1D—O1D—C1D—C2D | −56.93 (15) |
C5B—O22B—C2B—O21B | −55.3 (3) | C5D—O22D—C2D—O21D | 68.56 (19) |
C5B—O22B—C2B—C1B | −176.8 (2) | C5D—O22D—C2D—C1D | −49.49 (19) |
C5B—O22B—C2B—C3B | 63.0 (3) | C5D—O22D—C2D—C3D | −170.55 (14) |
C4B—O21B—C2B—O22B | −66.0 (3) | C4D—O21D—C2D—O22D | 44.0 (2) |
C4B—O21B—C2B—C1B | 51.1 (3) | C4D—O21D—C2D—C1D | 168.92 (17) |
C4B—O21B—C2B—C3B | 169.1 (2) | C4D—O21D—C2D—C3D | −73.8 (2) |
O1B—C1B—C2B—O22B | −66.1 (2) | O1D—C1D—C2D—O22D | −62.23 (17) |
O1B—C1B—C2B—O21B | 172.16 (18) | O1D—C1D—C2D—O21D | 174.56 (11) |
O1B—C1B—C2B—C3B | 57.8 (2) | O1D—C1D—C2D—C3D | 56.52 (16) |
P1B—O3B—C3B—C2B | 55.2 (2) | P1D—O3D—C3D—C2D | 59.77 (15) |
O22B—C2B—C3B—O3B | 61.6 (2) | O22D—C2D—C3D—O3D | 66.31 (15) |
O21B—C2B—C3B—O3B | −175.36 (19) | O21D—C2D—C3D—O3D | −171.59 (12) |
C1B—C2B—C3B—O3B | −55.8 (2) | C1D—C2D—C3D—O3D | −58.37 (16) |
O40B—P10B—O10B—C10B | −86.0 (6) | O5E—P1E—O1E—C1E | 74.02 (12) |
O50B—P10B—O10B—C10B | 143.2 (5) | O4E—P1E—O1E—C1E | −155.00 (10) |
O30B—P10B—O10B—C10B | 31.0 (5) | O3E—P1E—O1E—C1E | −38.60 (12) |
O40B—P10B—O30B—C30B | 150.7 (5) | O5E—P1E—O3E—C3E | −147.02 (11) |
O50B—P10B—O30B—C30B | −78.0 (5) | O4E—P1E—O3E—C3E | 83.58 (12) |
O10B—P10B—O30B—C30B | 34.3 (5) | O1E—P1E—O3E—C3E | −29.44 (12) |
P10B—O10B—C10B—C20B | −68.6 (5) | P1E—O1E—C1E—C2E | 70.83 (17) |
C50B—O24B—C20B—O23B | −60.8 (9) | C4E—O21E—C2E—O22E | 62.59 (19) |
C50B—O24B—C20B—C10B | 177.7 (8) | C4E—O21E—C2E—C1E | −175.40 (15) |
C50B—O24B—C20B—C30B | 56.9 (8) | C4E—O21E—C2E—C3E | −55.32 (19) |
C40B—O23B—C20B—O24B | −61.0 (12) | C5E—O22E—C2E—O21E | 61.47 (18) |
C40B—O23B—C20B—C10B | 56.0 (12) | C5E—O22E—C2E—C1E | −57.3 (2) |
C40B—O23B—C20B—C30B | 174.9 (12) | C5E—O22E—C2E—C3E | −177.60 (14) |
O10B—C10B—C20B—O24B | −87.7 (5) | O1E—C1E—C2E—O21E | 89.98 (17) |
O10B—C10B—C20B—O23B | 150.5 (5) | O1E—C1E—C2E—O22E | −148.21 (14) |
O10B—C10B—C20B—C30B | 35.8 (5) | O1E—C1E—C2E—C3E | −30.5 (2) |
P10B—O30B—C30B—C20B | −65.6 (5) | P1E—O3E—C3E—C2E | 67.02 (16) |
O24B—C20B—C30B—O30B | 143.7 (5) | O21E—C2E—C3E—O3E | −150.81 (13) |
O23B—C20B—C30B—O30B | −93.6 (6) | O22E—C2E—C3E—O3E | 87.99 (16) |
C10B—C20B—C30B—O30B | 26.3 (5) | C1E—C2E—C3E—O3E | −33.2 (2) |
O4C—P1C—O1C—C1C | −67.70 (18) | O5F—P1F—O1F—C1F | −72.77 (12) |
O5C—P1C—O1C—C1C | 161.84 (16) | O4F—P1F—O1F—C1F | 156.39 (10) |
O3C—P1C—O1C—C1C | 49.59 (17) | O3F—P1F—O1F—C1F | 39.82 (12) |
O4C—P1C—O3C—C3C | 66.23 (17) | O5F—P1F—O3F—C3F | 145.70 (11) |
O5C—P1C—O3C—C3C | −163.55 (15) | O4F—P1F—O3F—C3F | −84.59 (12) |
O1C—P1C—O3C—C3C | −51.22 (15) | O1F—P1F—O3F—C3F | 28.36 (11) |
P1C—O1C—C1C—C2C | −56.1 (2) | P1F—O1F—C1F—C2F | −71.86 (16) |
C5C—O22C—C2C—O21C | 54.8 (2) | C4F—O21F—C2F—O22F | −63.0 (2) |
C5C—O22C—C2C—C3C | 176.31 (17) | C4F—O21F—C2F—C1F | 174.55 (15) |
C5C—O22C—C2C—C1C | −63.4 (2) | C4F—O21F—C2F—C3F | 55.16 (19) |
C4C—O21C—C2C—O22C | 66.6 (3) | C5F—O22F—C2F—O21F | −61.9 (2) |
C4C—O21C—C2C—C3C | −50.8 (3) | C5F—O22F—C2F—C1F | 56.9 (2) |
C4C—O21C—C2C—C1C | −169.0 (2) | C5F—O22F—C2F—C3F | 176.72 (14) |
O1C—C1C—C2C—O22C | −61.6 (2) | O1F—C1F—C2F—O21F | −89.79 (16) |
O1C—C1C—C2C—O21C | 175.37 (16) | O1F—C1F—C2F—O22F | 147.94 (14) |
O1C—C1C—C2C—C3C | 55.8 (2) | O1F—C1F—C2F—C3F | 30.50 (19) |
P1C—O3C—C3C—C2C | 58.87 (19) | P1F—O3F—C3F—C2F | −67.04 (15) |
O22C—C2C—C3C—O3C | 66.73 (18) | O21F—C2F—C3F—O3F | 150.68 (13) |
O21C—C2C—C3C—O3C | −171.25 (16) | O22F—C2F—C3F—O3F | −87.59 (15) |
C1C—C2C—C3C—O3C | −56.7 (2) | C1F—C2F—C3F—O3F | 33.73 (19) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5B | 0.90 | 1.84 | 2.728 (2) | 168 |
N1—H1N···O50B | 0.90 | 2.00 | 2.899 (7) | 173 |
N1—H2N···O4Fi | 0.90 | 1.90 | 2.804 (2) | 176 |
N1—H3N···O5Fii | 0.90 | 1.94 | 2.826 (2) | 167 |
N1—H4N···O4Eiii | 0.90 | 1.88 | 2.771 (2) | 173 |
N2—H5N···O4B | 0.90 | 1.94 | 2.832 (3) | 172 |
N2—H5N···O40B | 0.90 | 1.73 | 2.627 (8) | 173 |
N2—H6N···O3A | 0.90 | 2.51 | 3.123 (2) | 126 |
N2—H6N···O5A | 0.90 | 2.01 | 2.890 (2) | 164 |
N2—H7N···O4Eiii | 0.90 | 1.91 | 2.8045 (18) | 175 |
N2—H8N···O5Ciii | 0.90 | 1.85 | 2.740 (2) | 170 |
N2—H8N···O50Ciii | 0.90 | 2.01 | 2.900 (11) | 173 |
N3—H9N···O4B | 0.90 | 2.00 | 2.898 (3) | 173 |
N3—H9N···O40B | 0.90 | 1.85 | 2.740 (10) | 169 |
N3—H10N···O5D | 0.90 | 1.89 | 2.7747 (17) | 168 |
N3—H11N···O1Dii | 0.90 | 2.60 | 3.1736 (19) | 122 |
N3—H11N···O5Dii | 0.90 | 2.02 | 2.908 (2) | 171 |
N3—H12N···O4Ciii | 0.90 | 1.94 | 2.821 (3) | 164 |
N3—H12N···O40Ciii | 0.90 | 1.75 | 2.633 (12) | 166 |
N4—H13N···O4D | 0.90 | 1.92 | 2.8027 (19) | 167 |
N4—H14N···O5C | 0.90 | 1.91 | 2.805 (3) | 170 |
N4—H14N···O50C | 0.90 | 2.13 | 3.035 (18) | 178 |
N4—H15N···O5Aiii | 0.90 | 1.92 | 2.789 (2) | 162 |
N4—H16N···O4Ciii | 0.90 | 2.01 | 2.885 (3) | 165 |
N4—H16N···O40Ciii | 0.90 | 1.89 | 2.763 (17) | 163 |
N5—H17N···O5F | 0.90 | 1.90 | 2.7818 (18) | 166 |
N5—H18N···O4D | 0.90 | 1.93 | 2.810 (2) | 165 |
N5—H19N···O5Bii | 0.90 | 1.85 | 2.745 (3) | 170 |
N5—H19N···O50Bii | 0.90 | 2.13 | 3.029 (10) | 177 |
N5—H20N···O4Aiii | 0.90 | 1.95 | 2.815 (2) | 162 |
N6—H21N···O4F | 0.90 | 1.89 | 2.7745 (19) | 168 |
N6—H22N···O5E | 0.90 | 1.92 | 2.811 (2) | 168 |
N6—H23N···O4Aiii | 0.90 | 1.90 | 2.7972 (18) | 171 |
N6—H24N···O5Eiv | 0.90 | 1.89 | 2.777 (2) | 168 |
C4B—H4B3···O4Cv | 0.96 | 2.51 | 3.303 (5) | 140 |
Symmetry codes: (i) x, y−1, z; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y+1, −z+1; (iv) −x+1, −y+2, −z+1; (v) x+1, y, z. |
C5H10O6P·H4N | Dx = 1.511 Mg m−3 |
Mr = 215.14 | Melting point = 444–448 K |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71073 Å |
a = 11.390 (4) Å | Cell parameters from 5808 reflections |
b = 6.862 (2) Å | θ = 2.3–38.4° |
c = 12.216 (5) Å | µ = 0.29 mm−1 |
β = 97.86 (3)° | T = 205 K |
V = 945.8 (6) Å3 | Plate, colourless |
Z = 4 | 0.45 × 0.16 × 0.06 mm |
F(000) = 456 |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 3051 reflections with I > 2σ(I) |
Radiation source: Enhance (Mo) X-ray Source | Rint = 0.026 |
ω and phi scans | θmax = 38.5°, θmin = 3.4° |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | h = −19→18 |
Tmin = 0.851, Tmax = 1.000 | k = −8→11 |
14164 measured reflections | l = −20→17 |
4906 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: mixed |
wR(F2) = 0.114 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0583P)2 + 0.0177P] where P = (Fo2 + 2Fc2)/3 |
4906 reflections | (Δ/σ)max < 0.001 |
192 parameters | Δρmax = 0.40 e Å−3 |
30 restraints | Δρmin = −0.26 e Å−3 |
C5H10O6P·H4N | V = 945.8 (6) Å3 |
Mr = 215.14 | Z = 4 |
Monoclinic, P21/a | Mo Kα radiation |
a = 11.390 (4) Å | µ = 0.29 mm−1 |
b = 6.862 (2) Å | T = 205 K |
c = 12.216 (5) Å | 0.45 × 0.16 × 0.06 mm |
β = 97.86 (3)° |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 4906 independent reflections |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | 3051 reflections with I > 2σ(I) |
Tmin = 0.851, Tmax = 1.000 | Rint = 0.026 |
14164 measured reflections |
R[F2 > 2σ(F2)] = 0.040 | 30 restraints |
wR(F2) = 0.114 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | Δρmax = 0.40 e Å−3 |
4906 reflections | Δρmin = −0.26 e Å−3 |
192 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
P1 | 0.40746 (10) | 0.59840 (17) | 0.34360 (7) | 0.0237 (2) | 0.7821 (19) |
O1 | 0.40067 (8) | 0.58475 (17) | 0.21205 (8) | 0.0301 (2) | 0.7821 (19) |
O21 | 0.54607 (12) | 0.2655 (2) | 0.11137 (12) | 0.0317 (4) | 0.7821 (19) |
O22 | 0.70227 (10) | 0.42140 (17) | 0.22038 (10) | 0.0371 (3) | 0.782 (2) |
O3 | 0.52398 (16) | 0.4703 (3) | 0.38127 (10) | 0.0257 (4) | 0.7821 (19) |
O4 | 0.30034 (14) | 0.5007 (2) | 0.37393 (15) | 0.0291 (4) | 0.7821 (19) |
O5 | 0.43473 (13) | 0.80081 (18) | 0.38344 (14) | 0.0317 (3) | 0.7821 (19) |
C1 | 0.51319 (13) | 0.58478 (19) | 0.17144 (12) | 0.0325 (3) | 0.7821 (19) |
H1A | 0.5614 | 0.6937 | 0.2042 | 0.039* | 0.7821 (19) |
H1B | 0.5010 | 0.6022 | 0.0911 | 0.039* | 0.7821 (19) |
C2 | 0.57821 (17) | 0.39317 (17) | 0.20047 (12) | 0.0250 (3) | 0.7821 (19) |
C3 | 0.54384 (14) | 0.3126 (2) | 0.30852 (12) | 0.0236 (13) | 0.7821 (19) |
H3A | 0.4717 | 0.2340 | 0.2928 | 0.028* | 0.7821 (19) |
H3B | 0.6074 | 0.2285 | 0.3443 | 0.028* | 0.7821 (19) |
C4 | 0.5967 (2) | 0.0728 (2) | 0.12769 (17) | 0.0478 (5) | 0.7821 (19) |
H4A | 0.6796 | 0.0835 | 0.1584 | 0.072* | 0.7821 (19) |
H4B | 0.5901 | 0.0053 | 0.0574 | 0.072* | 0.7821 (19) |
H4C | 0.5545 | 0.0004 | 0.1782 | 0.072* | 0.7821 (19) |
C5 | 0.75371 (17) | 0.4952 (3) | 0.12792 (16) | 0.0514 (5) | 0.7821 (19) |
H5A | 0.7378 | 0.4054 | 0.0664 | 0.077* | 0.7821 (19) |
H5B | 0.8387 | 0.5088 | 0.1482 | 0.077* | 0.7821 (19) |
H5C | 0.7194 | 0.6213 | 0.1066 | 0.077* | 0.7821 (19) |
P10 | 0.4188 (3) | 0.6175 (6) | 0.3469 (2) | 0.0216 (7) | 0.2179 (19) |
O10 | 0.4242 (3) | 0.6655 (4) | 0.2198 (2) | 0.0267 (8)* | 0.2179 (19) |
O210 | 0.5465 (4) | 0.2287 (6) | 0.1141 (4) | 0.0229 (13)* | 0.2179 (19) |
O220 | 0.6542 (3) | 0.4969 (5) | 0.1927 (2) | 0.0250 (7)* | 0.2179 (19) |
O30 | 0.5352 (5) | 0.4859 (8) | 0.3761 (3) | 0.0242 (18)* | 0.2179 (19) |
O40 | 0.3097 (5) | 0.5040 (9) | 0.3552 (5) | 0.0258 (15)* | 0.2179 (19) |
O50 | 0.4392 (5) | 0.7996 (7) | 0.4136 (3) | 0.0257 (12)* | 0.2179 (19) |
C10 | 0.4383 (3) | 0.5058 (5) | 0.1477 (3) | 0.0234 (9)* | 0.2179 (19) |
H10A | 0.4436 | 0.5557 | 0.0734 | 0.028* | 0.2179 (19) |
H10B | 0.3685 | 0.4213 | 0.1433 | 0.028* | 0.2179 (19) |
C20 | 0.5491 (3) | 0.3867 (4) | 0.1875 (3) | 0.0238 (15)* | 0.2179 (19) |
C30 | 0.5437 (5) | 0.3190 (6) | 0.3064 (3) | 0.035 (6)* | 0.2179 (19) |
H30A | 0.4747 | 0.2344 | 0.3083 | 0.042* | 0.2179 (19) |
H30B | 0.6151 | 0.2442 | 0.3334 | 0.042* | 0.2179 (19) |
C40 | 0.6453 (5) | 0.0963 (8) | 0.1341 (6) | 0.0372 (16)* | 0.2179 (19) |
H40A | 0.7188 | 0.1686 | 0.1365 | 0.056* | 0.2179 (19) |
H40B | 0.6400 | 0.0008 | 0.0751 | 0.056* | 0.2179 (19) |
H40C | 0.6435 | 0.0305 | 0.2041 | 0.056* | 0.2179 (19) |
C50 | 0.6837 (5) | 0.5662 (8) | 0.0892 (3) | 0.0368 (12)* | 0.2179 (19) |
H50A | 0.6866 | 0.4572 | 0.0391 | 0.055* | 0.2179 (19) |
H50B | 0.7605 | 0.6297 | 0.1011 | 0.055* | 0.2179 (19) |
H50C | 0.6242 | 0.6586 | 0.0575 | 0.055* | 0.2179 (19) |
N1 | 0.15523 (9) | 0.63512 (14) | 0.51855 (9) | 0.0315 (2) | |
H1N | 0.2156 (14) | 0.608 (2) | 0.4751 (13) | 0.045 (4)* | |
H2N | 0.0866 (13) | 0.6616 (19) | 0.4760 (12) | 0.037 (4)* | |
H3N | 0.1446 (13) | 0.530 (2) | 0.5643 (12) | 0.044 (4)* | |
H4N | 0.1787 (14) | 0.740 (2) | 0.5589 (13) | 0.051 (4)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1 | 0.0264 (3) | 0.0201 (3) | 0.0259 (4) | 0.0021 (2) | 0.0082 (2) | −0.0022 (2) |
O1 | 0.0327 (5) | 0.0339 (6) | 0.0247 (5) | 0.0080 (4) | 0.0068 (4) | 0.0020 (4) |
O21 | 0.0414 (7) | 0.0270 (6) | 0.0284 (6) | 0.0018 (5) | 0.0109 (4) | −0.0056 (5) |
O22 | 0.0314 (5) | 0.0420 (6) | 0.0403 (6) | −0.0074 (5) | 0.0140 (4) | −0.0010 (5) |
O3 | 0.0284 (6) | 0.0287 (7) | 0.0213 (6) | 0.0054 (5) | 0.0076 (4) | −0.0024 (4) |
O4 | 0.0288 (6) | 0.0291 (6) | 0.0320 (7) | −0.0018 (4) | 0.0132 (5) | −0.0020 (5) |
O5 | 0.0384 (6) | 0.0223 (6) | 0.0355 (8) | 0.0006 (4) | 0.0092 (6) | −0.0056 (5) |
C1 | 0.0455 (8) | 0.0264 (7) | 0.0288 (7) | 0.0046 (5) | 0.0163 (6) | 0.0059 (5) |
C2 | 0.0290 (7) | 0.0239 (7) | 0.0242 (6) | −0.0005 (5) | 0.0109 (5) | −0.0024 (5) |
C3 | 0.0294 (16) | 0.0210 (13) | 0.0224 (13) | 0.0067 (5) | 0.0106 (6) | 0.0020 (4) |
C4 | 0.0694 (15) | 0.0289 (8) | 0.0460 (10) | 0.0114 (8) | 0.0109 (10) | −0.0094 (7) |
C5 | 0.0484 (9) | 0.0559 (11) | 0.0560 (11) | −0.0163 (8) | 0.0289 (8) | −0.0017 (9) |
P10 | 0.0188 (8) | 0.0258 (13) | 0.0214 (11) | −0.0016 (7) | 0.0069 (7) | 0.0001 (8) |
N1 | 0.0308 (4) | 0.0244 (5) | 0.0419 (5) | −0.0010 (3) | 0.0142 (4) | −0.0012 (4) |
P1—O4 | 1.4828 (13) | P10—O10 | 1.5962 (19) |
P1—O5 | 1.4904 (12) | P10—O30 | 1.6033 (17) |
P1—O1 | 1.6011 (12) | O10—C10 | 1.429 (2) |
P1—O3 | 1.6058 (10) | O210—C20 | 1.405 (2) |
O1—C1 | 1.4362 (16) | O210—C40 | 1.440 (3) |
O21—C2 | 1.4062 (17) | O220—C20 | 1.410 (3) |
O21—C4 | 1.4454 (19) | O220—C50 | 1.433 (3) |
O22—C2 | 1.414 (2) | O30—C30 | 1.438 (2) |
O22—C5 | 1.4340 (19) | C10—C20 | 1.526 (3) |
O3—C3 | 1.4381 (13) | C10—H10A | 0.9800 |
C1—C2 | 1.5268 (19) | C10—H10B | 0.9800 |
C1—H1A | 0.9800 | C20—C30 | 1.534 (2) |
C1—H1B | 0.9800 | C30—H30A | 0.9800 |
C2—C3 | 1.5307 (17) | C30—H30B | 0.9800 |
C3—H3A | 0.9800 | C40—H40A | 0.9700 |
C3—H3B | 0.9800 | C40—H40B | 0.9700 |
C4—H4A | 0.9700 | C40—H40C | 0.9700 |
C4—H4B | 0.9700 | C50—H50A | 0.9700 |
C4—H4C | 0.9700 | C50—H50B | 0.9700 |
C5—H5A | 0.9700 | C50—H50C | 0.9700 |
C5—H5B | 0.9700 | N1—H1N | 0.943 (16) |
C5—H5C | 0.9700 | N1—H2N | 0.897 (14) |
P10—O40 | 1.4818 (19) | N1—H3N | 0.929 (15) |
P10—O50 | 1.4931 (18) | N1—H4N | 0.895 (16) |
O4—P1—O5 | 118.79 (8) | O40—P10—O30 | 111.4 (2) |
O4—P1—O1 | 107.21 (9) | O50—P10—O30 | 106.7 (2) |
O5—P1—O1 | 111.20 (9) | O10—P10—O30 | 101.09 (17) |
O4—P1—O3 | 110.91 (9) | C10—O10—P10 | 117.6 (2) |
O5—P1—O3 | 106.82 (8) | C20—O210—C40 | 115.5 (3) |
O1—P1—O3 | 100.38 (6) | C20—O220—C50 | 116.0 (3) |
C1—O1—P1 | 115.07 (10) | C30—O30—P10 | 115.9 (2) |
C2—O21—C4 | 113.97 (13) | O10—C10—C20 | 111.9 (2) |
C2—O22—C5 | 114.78 (13) | O10—C10—H10A | 109.2 |
C3—O3—P1 | 115.38 (9) | C20—C10—H10A | 109.2 |
O1—C1—C2 | 110.31 (10) | O10—C10—H10B | 109.2 |
O1—C1—H1A | 109.6 | C20—C10—H10B | 109.2 |
C2—C1—H1A | 109.6 | H10A—C10—H10B | 107.9 |
O1—C1—H1B | 109.6 | O210—C20—O220 | 112.7 (2) |
C2—C1—H1B | 109.6 | O210—C20—C10 | 105.4 (2) |
H1A—C1—H1B | 108.1 | O220—C20—C10 | 112.8 (2) |
O21—C2—O22 | 111.52 (11) | O210—C20—C30 | 111.8 (2) |
O21—C2—C1 | 106.86 (15) | O220—C20—C30 | 105.3 (2) |
O22—C2—C1 | 111.32 (12) | C10—C20—C30 | 109.0 (2) |
O21—C2—C3 | 111.85 (12) | O30—C30—C20 | 109.5 (2) |
O22—C2—C3 | 105.58 (14) | O30—C30—H30A | 109.8 |
C1—C2—C3 | 109.78 (10) | C20—C30—H30A | 109.8 |
O3—C3—C2 | 109.95 (13) | O30—C30—H30B | 109.8 |
O3—C3—H3A | 109.7 | C20—C30—H30B | 109.8 |
C2—C3—H3A | 109.7 | H30A—C30—H30B | 108.2 |
O3—C3—H3B | 109.7 | O210—C40—H40A | 109.5 |
C2—C3—H3B | 109.7 | O210—C40—H40B | 109.5 |
H3A—C3—H3B | 108.2 | H40A—C40—H40B | 109.5 |
O21—C4—H4A | 109.5 | O210—C40—H40C | 109.5 |
O21—C4—H4B | 109.5 | H40A—C40—H40C | 109.5 |
H4A—C4—H4B | 109.5 | H40B—C40—H40C | 109.5 |
O21—C4—H4C | 109.5 | O220—C50—H50A | 109.5 |
H4A—C4—H4C | 109.5 | O220—C50—H50B | 109.5 |
H4B—C4—H4C | 109.5 | H50A—C50—H50B | 109.5 |
O22—C5—H5A | 109.5 | O220—C50—H50C | 109.5 |
O22—C5—H5B | 109.5 | H50A—C50—H50C | 109.5 |
H5A—C5—H5B | 109.5 | H50B—C50—H50C | 109.5 |
O22—C5—H5C | 109.5 | H1N—N1—H2N | 111.0 (13) |
H5A—C5—H5C | 109.5 | H1N—N1—H3N | 110.5 (12) |
H5B—C5—H5C | 109.5 | H2N—N1—H3N | 109.3 (13) |
O40—P10—O50 | 118.1 (2) | H1N—N1—H4N | 106.5 (13) |
O40—P10—O10 | 108.6 (2) | H2N—N1—H4N | 109.1 (13) |
O50—P10—O10 | 109.5 (2) | H3N—N1—H4N | 110.3 (14) |
O4—P1—O1—C1 | −152.09 (11) | O40—P10—O10—C10 | −65.9 (3) |
O5—P1—O1—C1 | 76.54 (12) | O50—P10—O10—C10 | 163.7 (3) |
O3—P1—O1—C1 | −36.20 (13) | O30—P10—O10—C10 | 51.3 (3) |
O4—P1—O3—C3 | 80.82 (16) | O40—P10—O30—C30 | 60.5 (4) |
O5—P1—O3—C3 | −148.32 (15) | O50—P10—O30—C30 | −169.2 (4) |
O1—P1—O3—C3 | −32.26 (16) | O10—P10—O30—C30 | −54.7 (4) |
P1—O1—C1—C2 | 70.39 (14) | P10—O10—C10—C20 | −56.6 (4) |
C4—O21—C2—O22 | 60.53 (19) | C40—O210—C20—O220 | 55.3 (5) |
C4—O21—C2—C1 | −177.61 (17) | C40—O210—C20—C10 | 178.7 (5) |
C4—O21—C2—C3 | −57.4 (2) | C40—O210—C20—C30 | −63.0 (5) |
C5—O22—C2—O21 | 57.62 (17) | C50—O220—C20—O210 | 53.8 (4) |
C5—O22—C2—C1 | −61.63 (15) | C50—O220—C20—C10 | −65.4 (4) |
C5—O22—C2—C3 | 179.30 (12) | C50—O220—C20—C30 | 175.9 (4) |
O1—C1—C2—O21 | 91.05 (14) | O10—C10—C20—O210 | 175.8 (3) |
O1—C1—C2—O22 | −146.96 (11) | O10—C10—C20—O220 | −60.9 (3) |
O1—C1—C2—C3 | −30.43 (18) | O10—C10—C20—C30 | 55.7 (3) |
P1—O3—C3—C2 | 69.87 (17) | P10—O30—C30—C20 | 62.7 (4) |
O21—C2—C3—O3 | −152.53 (13) | O210—C20—C30—O30 | −174.6 (3) |
O22—C2—C3—O3 | 86.00 (13) | O220—C20—C30—O30 | 62.8 (4) |
C1—C2—C3—O3 | −34.09 (18) | C10—C20—C30—O30 | −58.4 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O4 | 0.94 (2) | 1.82 (2) | 2.739 (2) | 163 (2) |
N1—H1N···O40 | 0.94 (2) | 2.06 (2) | 2.974 (5) | 164 (2) |
N1—H2N···O5i | 0.90 (2) | 1.95 (2) | 2.845 (2) | 176 (2) |
N1—H2N···O50i | 0.90 (2) | 1.77 (2) | 2.652 (5) | 169 (2) |
N1—H3N···O5ii | 0.93 (2) | 1.96 (2) | 2.8428 (17) | 157 (2) |
N1—H3N···O50ii | 0.93 (2) | 1.89 (2) | 2.718 (4) | 148 (2) |
N1—H4N···O4iii | 0.90 (2) | 1.97 (2) | 2.845 (2) | 167 (2) |
N1—H4N···O40iii | 0.90 (2) | 2.09 (2) | 2.963 (6) | 166 (2) |
C40—H40C···O40iv | 0.97 | 2.47 | 3.146 (9) | 127 |
Symmetry codes: (i) x−1/2, −y+3/2, z; (ii) −x+1/2, y−1/2, −z+1; (iii) −x+1/2, y+1/2, −z+1; (iv) x+1/2, −y+1/2, z. |
C5H10O6P·H4N | F(000) = 2736 |
Mr = 215.14 | Dx = 1.525 Mg m−3 |
Triclinic, P1 | Melting point = 444–448 K |
a = 11.336 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 20.486 (5) Å | Cell parameters from 15395 reflections |
c = 25.369 (6) Å | θ = 2.2–38.5° |
α = 105.60 (3)° | µ = 0.30 mm−1 |
β = 97.50 (3)° | T = 100 K |
γ = 90.17 (3)° | Plate, colourless |
V = 5621 (3) Å3 | 0.45 × 0.16 × 0.06 mm |
Z = 24 |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 14062 reflections with I > 2σ(I) |
Radiation source: Enhance (Mo) X-ray Source | Rint = 0.038 |
ω and phi scans | θmax = 30.0°, θmin = 2.2° |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | h = −15→15 |
Tmin = 0.827, Tmax = 1.000 | k = −20→28 |
77940 measured reflections | l = −35→34 |
32235 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: mixed |
wR(F2) = 0.079 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.016P)2] where P = (Fo2 + 2Fc2)/3 |
32235 reflections | (Δ/σ)max = 0.001 |
1568 parameters | Δρmax = 0.53 e Å−3 |
438 restraints | Δρmin = −0.37 e Å−3 |
C5H10O6P·H4N | γ = 90.17 (3)° |
Mr = 215.14 | V = 5621 (3) Å3 |
Triclinic, P1 | Z = 24 |
a = 11.336 (3) Å | Mo Kα radiation |
b = 20.486 (5) Å | µ = 0.30 mm−1 |
c = 25.369 (6) Å | T = 100 K |
α = 105.60 (3)° | 0.45 × 0.16 × 0.06 mm |
β = 97.50 (3)° |
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | 32235 independent reflections |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | 14062 reflections with I > 2σ(I) |
Tmin = 0.827, Tmax = 1.000 | Rint = 0.038 |
77940 measured reflections |
R[F2 > 2σ(F2)] = 0.041 | 438 restraints |
wR(F2) = 0.079 | H-atom parameters constrained |
S = 1.00 | Δρmax = 0.53 e Å−3 |
32235 reflections | Δρmin = −0.37 e Å−3 |
1568 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
P1A | 0.41187 (6) | 0.17288 (3) | 0.42291 (3) | 0.01328 (15) | |
O1A | 0.40727 (13) | 0.14763 (7) | 0.35699 (7) | 0.0162 (4) | |
O21A | 0.54824 (14) | 0.02242 (8) | 0.30665 (7) | 0.0155 (4) | |
O22A | 0.70853 (12) | 0.08967 (7) | 0.36314 (7) | 0.0166 (4) | |
O3A | 0.52775 (14) | 0.13546 (8) | 0.44193 (7) | 0.0138 (4) | |
O4A | 0.30152 (14) | 0.14445 (8) | 0.43576 (8) | 0.0161 (4) | |
O5A | 0.43945 (14) | 0.24697 (8) | 0.44515 (8) | 0.0181 (4) | |
C1A | 0.52282 (18) | 0.14089 (10) | 0.33860 (9) | 0.0137 (5) | |
H1A1 | 0.5730 | 0.1823 | 0.3573 | 0.016* | |
H1A2 | 0.5142 | 0.1354 | 0.2983 | 0.016* | |
C2A | 0.5823 (2) | 0.07921 (11) | 0.35187 (10) | 0.0133 (5) | |
C3A | 0.5436 (2) | 0.06969 (12) | 0.40528 (11) | 0.0134 (6) | |
H3A1 | 0.4680 | 0.0423 | 0.3966 | 0.016* | |
H3A2 | 0.6050 | 0.0455 | 0.4233 | 0.016* | |
C4A | 0.5865 (2) | −0.04159 (10) | 0.31498 (11) | 0.0217 (6) | |
H4A1 | 0.6645 | −0.0349 | 0.3379 | 0.033* | |
H4A2 | 0.5926 | −0.0738 | 0.2792 | 0.033* | |
H4A3 | 0.5285 | −0.0595 | 0.3335 | 0.033* | |
C5A | 0.76254 (19) | 0.10034 (12) | 0.31801 (10) | 0.0215 (5) | |
H5A1 | 0.7438 | 0.0611 | 0.2857 | 0.032* | |
H5A2 | 0.8491 | 0.1060 | 0.3284 | 0.032* | |
H5A3 | 0.7317 | 0.1412 | 0.3090 | 0.032* | |
P1B | 0.89576 (6) | 0.27297 (3) | 0.41852 (3) | 0.01343 (15) | |
O1B | 0.88874 (13) | 0.25723 (7) | 0.35264 (7) | 0.0169 (4) | |
O21B | 1.04361 (14) | 0.34572 (8) | 0.30417 (7) | 0.0157 (4) | |
O22B | 1.19570 (13) | 0.30791 (8) | 0.35909 (7) | 0.0213 (4) | |
O3B | 1.01447 (14) | 0.32099 (8) | 0.43837 (7) | 0.0137 (4) | |
O4B | 0.78780 (14) | 0.31097 (8) | 0.43382 (8) | 0.0161 (4) | |
O5B | 0.92088 (14) | 0.21161 (8) | 0.43813 (7) | 0.0183 (4) | |
C1B | 1.00174 (19) | 0.24859 (11) | 0.33308 (10) | 0.0194 (5) | |
H1B1 | 0.9900 | 0.2296 | 0.2924 | 0.023* | |
H1B2 | 1.0475 | 0.2161 | 0.3495 | 0.023* | |
C2B | 1.0719 (2) | 0.31669 (12) | 0.34853 (11) | 0.0146 (6) | |
C3B | 1.0374 (2) | 0.36194 (12) | 0.40208 (11) | 0.0138 (6) | |
H3B1 | 1.1027 | 0.3958 | 0.4205 | 0.017* | |
H3B2 | 0.9653 | 0.3865 | 0.3939 | 0.017* | |
C4B | 1.1005 (2) | 0.41123 (11) | 0.31256 (11) | 0.0262 (6) | |
H4B1 | 1.0704 | 0.4439 | 0.3433 | 0.039* | |
H4B2 | 1.0830 | 0.4262 | 0.2789 | 0.039* | |
H4B3 | 1.1867 | 0.4083 | 0.3213 | 0.039* | |
C5B | 1.2455 (2) | 0.26763 (12) | 0.31210 (11) | 0.0304 (7) | |
H5B1 | 1.2078 | 0.2220 | 0.3006 | 0.046* | |
H5B2 | 1.3314 | 0.2647 | 0.3221 | 0.046* | |
H5B3 | 1.2312 | 0.2888 | 0.2816 | 0.046* | |
P1C | 0.40500 (6) | 0.50647 (3) | 0.42136 (3) | 0.01307 (15) | |
O1C | 0.39563 (13) | 0.48027 (7) | 0.35531 (7) | 0.0169 (4) | |
O21C | 0.54245 (14) | 0.35805 (8) | 0.30353 (7) | 0.0166 (4) | |
O22C | 0.70043 (13) | 0.42870 (8) | 0.35901 (7) | 0.0197 (4) | |
O3C | 0.52246 (14) | 0.46931 (8) | 0.43952 (7) | 0.0137 (4) | |
O4C | 0.29640 (14) | 0.47876 (8) | 0.43625 (8) | 0.0168 (4) | |
O5C | 0.43369 (14) | 0.58066 (8) | 0.44253 (8) | 0.0191 (4) | |
C1C | 0.50971 (17) | 0.47565 (10) | 0.33524 (9) | 0.0149 (5) | |
H1C1 | 0.5579 | 0.5181 | 0.3529 | 0.018* | |
H1C2 | 0.4980 | 0.4694 | 0.2948 | 0.018* | |
C2C | 0.5753 (2) | 0.41539 (11) | 0.34865 (10) | 0.0123 (5) | |
C3C | 0.5401 (2) | 0.40456 (12) | 0.40214 (11) | 0.0139 (6) | |
H3C1 | 0.4658 | 0.3760 | 0.3937 | 0.017* | |
H3C2 | 0.6037 | 0.3809 | 0.4195 | 0.017* | |
C4C | 0.5941 (2) | 0.29633 (11) | 0.31033 (11) | 0.0235 (6) | |
H4C1 | 0.6807 | 0.3032 | 0.3192 | 0.035* | |
H4C2 | 0.5746 | 0.2601 | 0.2760 | 0.035* | |
H4C3 | 0.5621 | 0.2836 | 0.3404 | 0.035* | |
C5C | 0.7508 (2) | 0.43851 (13) | 0.31286 (11) | 0.0273 (6) | |
H5C1 | 0.7286 | 0.3995 | 0.2807 | 0.041* | |
H5C2 | 0.8378 | 0.4428 | 0.3217 | 0.041* | |
H5C3 | 0.7207 | 0.4799 | 0.3044 | 0.041* | |
P1D | 0.91489 (6) | 0.61022 (3) | 0.42410 (3) | 0.01335 (15) | |
O1D | 0.90780 (13) | 0.59197 (7) | 0.35802 (7) | 0.0152 (4) | |
O21D | 1.05085 (14) | 0.68126 (8) | 0.30621 (7) | 0.0155 (4) | |
O22D | 1.20960 (13) | 0.65087 (7) | 0.36214 (7) | 0.0189 (4) | |
O3D | 1.03093 (14) | 0.66081 (8) | 0.44251 (7) | 0.0148 (4) | |
O4D | 0.80551 (14) | 0.64708 (8) | 0.43870 (7) | 0.0157 (4) | |
O5D | 0.94358 (14) | 0.55030 (8) | 0.44527 (8) | 0.0180 (4) | |
C1D | 1.02247 (19) | 0.58522 (10) | 0.33869 (10) | 0.0184 (5) | |
H1D1 | 1.0122 | 0.5639 | 0.2983 | 0.022* | |
H1D2 | 1.0720 | 0.5557 | 0.3570 | 0.022* | |
C2D | 1.0845 (2) | 0.65517 (11) | 0.35167 (11) | 0.0134 (5) | |
C3D | 1.0471 (2) | 0.70091 (12) | 0.40467 (11) | 0.0134 (6) | |
H3D1 | 1.1090 | 0.7372 | 0.4221 | 0.016* | |
H3D2 | 0.9718 | 0.7225 | 0.3958 | 0.016* | |
C4D | 1.0907 (2) | 0.75091 (11) | 0.31389 (11) | 0.0207 (6) | |
H4D1 | 1.0313 | 0.7816 | 0.3305 | 0.031* | |
H4D2 | 1.1009 | 0.7580 | 0.2780 | 0.031* | |
H4D3 | 1.1668 | 0.7602 | 0.3383 | 0.031* | |
C5D | 1.2614 (2) | 0.60862 (12) | 0.31709 (11) | 0.0252 (6) | |
H5D1 | 1.2280 | 0.5622 | 0.3085 | 0.038* | |
H5D2 | 1.3479 | 0.6087 | 0.3273 | 0.038* | |
H5D3 | 1.2439 | 0.6260 | 0.2846 | 0.038* | |
P1E | 0.41359 (8) | 0.84738 (5) | 0.42118 (4) | 0.0112 (2) | 0.9185 (18) |
O1E | 0.41666 (14) | 0.83990 (8) | 0.35675 (7) | 0.0143 (4) | 0.9185 (18) |
O21E | 0.54737 (17) | 0.67780 (8) | 0.30740 (8) | 0.0133 (4) | 0.9185 (18) |
O22E | 0.65339 (12) | 0.78290 (7) | 0.34396 (6) | 0.0134 (4) | 0.9185 (18) |
O3E | 0.53232 (16) | 0.81040 (10) | 0.43739 (8) | 0.0130 (4) | 0.9185 (18) |
O4E | 0.30701 (16) | 0.81119 (12) | 0.42990 (10) | 0.0142 (4) | 0.918 (2) |
O5E | 0.43330 (19) | 0.92098 (9) | 0.45016 (9) | 0.0160 (5) | 0.9185 (18) |
C1E | 0.43460 (17) | 0.77329 (10) | 0.32227 (9) | 0.0112 (5) | 0.9185 (18) |
H1E1 | 0.4376 | 0.7758 | 0.2840 | 0.013* | 0.9185 (18) |
H1E2 | 0.3664 | 0.7426 | 0.3216 | 0.013* | 0.9185 (18) |
C2E | 0.5494 (2) | 0.74433 (11) | 0.34314 (10) | 0.0108 (5) | 0.9185 (18) |
C3E | 0.5489 (2) | 0.74351 (13) | 0.40328 (12) | 0.0152 (6) | 0.9185 (18) |
H3E1 | 0.4839 | 0.7123 | 0.4054 | 0.018* | 0.9185 (18) |
H3E2 | 0.6252 | 0.7266 | 0.4171 | 0.018* | 0.9185 (18) |
C4E | 0.6480 (2) | 0.63868 (11) | 0.31814 (11) | 0.0180 (6) | 0.9185 (18) |
H4E1 | 0.6390 | 0.5936 | 0.2917 | 0.027* | 0.9185 (18) |
H4E2 | 0.6528 | 0.6340 | 0.3558 | 0.027* | 0.9185 (18) |
H4E3 | 0.7210 | 0.6617 | 0.3143 | 0.027* | 0.9185 (18) |
C5E | 0.67930 (19) | 0.78779 (11) | 0.29168 (9) | 0.0198 (5) | 0.9185 (18) |
H5E1 | 0.7528 | 0.8154 | 0.2968 | 0.030* | 0.9185 (18) |
H5E2 | 0.6135 | 0.8090 | 0.2743 | 0.030* | 0.9185 (18) |
H5E3 | 0.6894 | 0.7423 | 0.2680 | 0.030* | 0.9185 (18) |
P10E | 0.3946 (9) | 0.8369 (6) | 0.4193 (5) | 0.0189 (18)* | 0.0815 (18) |
O10E | 0.3984 (8) | 0.8145 (6) | 0.3538 (4) | 0.0107 (16)* | 0.0815 (18) |
O23E | 0.5454 (14) | 0.6941 (6) | 0.3070 (6) | 0.0109 (16)* | 0.0815 (18) |
O24E | 0.7072 (9) | 0.7622 (7) | 0.3626 (6) | 0.012 (2)* | 0.0815 (18) |
O30E | 0.5139 (12) | 0.8044 (9) | 0.4413 (4) | 0.012 (2)* | 0.0815 (18) |
O40E | 0.2884 (12) | 0.8065 (12) | 0.4337 (7) | 0.0142 (4) | 0.0815 (18) |
O50E | 0.4149 (19) | 0.9120 (6) | 0.4380 (7) | 0.012 (3)* | 0.0815 (18) |
C10E | 0.5151 (10) | 0.8090 (6) | 0.3365 (5) | 0.008 (2)* | 0.0815 (18) |
H10A | 0.5614 | 0.8522 | 0.3539 | 0.010* | 0.0815 (18) |
H10B | 0.5070 | 0.8012 | 0.2960 | 0.010* | 0.0815 (18) |
C20E | 0.5822 (9) | 0.7513 (5) | 0.3523 (5) | 0.0110 (17)* | 0.0815 (18) |
C30E | 0.5477 (13) | 0.7417 (7) | 0.4062 (6) | 0.015 (2)* | 0.0815 (18) |
H30A | 0.4805 | 0.7079 | 0.3976 | 0.018* | 0.0815 (18) |
H30B | 0.6160 | 0.7240 | 0.4260 | 0.018* | 0.0815 (18) |
C40E | 0.589 (3) | 0.6306 (5) | 0.3134 (10) | 0.020 (3)* | 0.0815 (18) |
H40A | 0.5583 | 0.5941 | 0.2807 | 0.030* | 0.0815 (18) |
H40B | 0.5626 | 0.6219 | 0.3462 | 0.030* | 0.0815 (18) |
H40C | 0.6764 | 0.6325 | 0.3177 | 0.030* | 0.0815 (18) |
C50E | 0.7636 (13) | 0.7684 (15) | 0.3172 (8) | 0.026 (4)* | 0.0815 (18) |
H50A | 0.8495 | 0.7766 | 0.3289 | 0.039* | 0.0815 (18) |
H50B | 0.7309 | 0.8064 | 0.3042 | 0.039* | 0.0815 (18) |
H50C | 0.7494 | 0.7264 | 0.2872 | 0.039* | 0.0815 (18) |
P1F | 0.92001 (6) | 0.93428 (3) | 0.42269 (3) | 0.01302 (15) | |
O1F | 0.92396 (13) | 0.89729 (7) | 0.35873 (7) | 0.0180 (4) | |
O21F | 1.04389 (13) | 1.02554 (8) | 0.30623 (7) | 0.0152 (4) | |
O22F | 1.15772 (13) | 0.95027 (7) | 0.34444 (7) | 0.0201 (4) | |
O3F | 1.03665 (14) | 0.98353 (8) | 0.43826 (7) | 0.0149 (4) | |
O4F | 0.81192 (14) | 0.97512 (8) | 0.42986 (8) | 0.0158 (4) | |
O5F | 0.94141 (14) | 0.88165 (8) | 0.45287 (7) | 0.0178 (4) | |
C1F | 0.93900 (18) | 0.93875 (10) | 0.32329 (9) | 0.0175 (5) | |
H1F1 | 0.8686 | 0.9669 | 0.3212 | 0.021* | |
H1F2 | 0.9441 | 0.9096 | 0.2857 | 0.021* | |
C2F | 1.0517 (2) | 0.98524 (12) | 0.34350 (11) | 0.0149 (5) | |
C3F | 1.0484 (2) | 1.02706 (12) | 0.40253 (11) | 0.0154 (6) | |
H3F1 | 1.1224 | 1.0557 | 0.4160 | 0.019* | |
H3F2 | 0.9803 | 1.0574 | 0.4037 | 0.019* | |
C4F | 1.14120 (19) | 1.07457 (11) | 0.31582 (10) | 0.0215 (6) | |
H4F1 | 1.1379 | 1.1091 | 0.3508 | 0.032* | |
H4F2 | 1.1350 | 1.0962 | 0.2855 | 0.032* | |
H4F3 | 1.2169 | 1.0517 | 0.3177 | 0.032* | |
C5F | 1.1837 (2) | 0.90911 (11) | 0.29250 (10) | 0.0250 (6) | |
H5F1 | 1.1205 | 0.8739 | 0.2769 | 0.038* | |
H5F2 | 1.2600 | 0.8878 | 0.2978 | 0.038* | |
H5F3 | 1.1883 | 0.9374 | 0.2672 | 0.038* | |
P1G | 1.08682 (6) | 0.89424 (3) | 0.07751 (3) | 0.01157 (14) | |
O1G | 1.09082 (13) | 0.91017 (7) | 0.14324 (7) | 0.0158 (4) | |
O21G | 0.94505 (14) | 0.81528 (8) | 0.19025 (7) | 0.0145 (4) | |
O22G | 0.78705 (12) | 0.84927 (7) | 0.13521 (7) | 0.0164 (4) | |
O3G | 0.96991 (14) | 0.84459 (8) | 0.05714 (7) | 0.0133 (4) | |
O4G | 1.19631 (14) | 0.85787 (8) | 0.06351 (8) | 0.0158 (4) | |
O5G | 1.05976 (14) | 0.95531 (8) | 0.05757 (8) | 0.0174 (4) | |
C1G | 0.97510 (17) | 0.91478 (10) | 0.16153 (10) | 0.0146 (5) | |
H1G1 | 0.9260 | 0.9453 | 0.1442 | 0.018* | |
H1G2 | 0.9839 | 0.9341 | 0.2021 | 0.018* | |
C2G | 0.91312 (19) | 0.84439 (11) | 0.14585 (10) | 0.0136 (5) | |
C3G | 0.9508 (2) | 0.80138 (11) | 0.09202 (11) | 0.0123 (5) | |
H3G1 | 1.0251 | 0.7784 | 0.1000 | 0.015* | |
H3G2 | 0.8881 | 0.7662 | 0.0729 | 0.015* | |
C4G | 0.8942 (2) | 0.74811 (11) | 0.18128 (11) | 0.0220 (6) | |
H4G1 | 0.8087 | 0.7475 | 0.1684 | 0.033* | |
H4G2 | 0.9061 | 0.7350 | 0.2160 | 0.033* | |
H4G3 | 0.9330 | 0.7160 | 0.1534 | 0.033* | |
C5G | 0.73438 (19) | 0.88577 (11) | 0.18232 (10) | 0.0205 (5) | |
H5G1 | 0.7516 | 0.8636 | 0.2121 | 0.031* | |
H5G2 | 0.6480 | 0.8862 | 0.1722 | 0.031* | |
H5G3 | 0.7675 | 0.9325 | 0.1949 | 0.031* | |
P1H | 0.58681 (6) | 0.65715 (3) | 0.07741 (3) | 0.01183 (15) | |
O1H | 0.58986 (13) | 0.68490 (7) | 0.14322 (7) | 0.0164 (4) | |
O21H | 0.44492 (13) | 0.81131 (8) | 0.18948 (7) | 0.0147 (4) | |
O22H | 0.28725 (12) | 0.74048 (7) | 0.13455 (7) | 0.0196 (4) | |
O3H | 0.47039 (14) | 0.69297 (8) | 0.05688 (7) | 0.0136 (4) | |
O4H | 0.69640 (14) | 0.68432 (8) | 0.06349 (8) | 0.0158 (4) | |
O5H | 0.55963 (14) | 0.58269 (8) | 0.05756 (8) | 0.0174 (4) | |
C1H | 0.47376 (18) | 0.69327 (11) | 0.16101 (10) | 0.0203 (5) | |
H1H1 | 0.4819 | 0.7009 | 0.2016 | 0.024* | |
H1H2 | 0.4239 | 0.6513 | 0.1436 | 0.024* | |
C2H | 0.41320 (19) | 0.75278 (11) | 0.14557 (10) | 0.0150 (5) | |
C3H | 0.4512 (2) | 0.75970 (12) | 0.09169 (11) | 0.0133 (5) | |
H3H1 | 0.3885 | 0.7819 | 0.0724 | 0.016* | |
H3H2 | 0.5254 | 0.7882 | 0.0997 | 0.016* | |
C4H | 0.3943 (2) | 0.87243 (11) | 0.18055 (11) | 0.0234 (6) | |
H4H1 | 0.4343 | 0.8866 | 0.1532 | 0.035* | |
H4H2 | 0.4048 | 0.9084 | 0.2154 | 0.035* | |
H4H3 | 0.3091 | 0.8640 | 0.1669 | 0.035* | |
C5H | 0.23441 (19) | 0.73606 (13) | 0.18189 (10) | 0.0256 (6) | |
H5H1 | 0.2722 | 0.7006 | 0.1968 | 0.038* | |
H5H2 | 0.1490 | 0.7248 | 0.1711 | 0.038* | |
H5H3 | 0.2459 | 0.7797 | 0.2102 | 0.038* | |
P1I | 1.08358 (10) | 0.56380 (6) | 0.07785 (4) | 0.0106 (2) | 0.888 (2) |
O1I | 1.07650 (14) | 0.60146 (8) | 0.14127 (7) | 0.0135 (4) | 0.888 (2) |
O21I | 0.95898 (17) | 0.47216 (9) | 0.19513 (9) | 0.0139 (5) | 0.888 (2) |
O22I | 0.84625 (14) | 0.54622 (8) | 0.15360 (7) | 0.0140 (4) | 0.888 (2) |
O3I | 0.97037 (18) | 0.51202 (11) | 0.06240 (8) | 0.0132 (5) | 0.888 (2) |
O4I | 1.19527 (18) | 0.52563 (12) | 0.07277 (11) | 0.0150 (5) | 0.888 (2) |
O5I | 1.06004 (19) | 0.61526 (10) | 0.04660 (10) | 0.0153 (5) | 0.888 (2) |
C1I | 1.06438 (18) | 0.55931 (10) | 0.17784 (9) | 0.0125 (5) | 0.888 (2) |
H1I1 | 1.0585 | 0.5884 | 0.2154 | 0.015* | 0.888 (2) |
H1I2 | 1.1358 | 0.5319 | 0.1799 | 0.015* | 0.888 (2) |
C2I | 0.9535 (2) | 0.51230 (12) | 0.15716 (11) | 0.0112 (6) | 0.888 (2) |
C3I | 0.9594 (2) | 0.46892 (12) | 0.09817 (12) | 0.0135 (6) | 0.888 (2) |
H3I1 | 1.0286 | 0.4395 | 0.0979 | 0.016* | 0.888 (2) |
H3I2 | 0.8864 | 0.4394 | 0.0846 | 0.016* | 0.888 (2) |
C4I | 0.8608 (2) | 0.42438 (12) | 0.18611 (12) | 0.0176 (6) | 0.888 (2) |
H4I1 | 0.8718 | 0.3990 | 0.2140 | 0.026* | 0.888 (2) |
H4I2 | 0.8571 | 0.3928 | 0.1492 | 0.026* | 0.888 (2) |
H4I3 | 0.7865 | 0.4486 | 0.1890 | 0.026* | 0.888 (2) |
C5I | 0.8168 (2) | 0.58860 (11) | 0.20411 (11) | 0.0202 (6) | 0.888 (2) |
H5I1 | 0.7408 | 0.6095 | 0.1971 | 0.030* | 0.888 (2) |
H5I2 | 0.8794 | 0.6241 | 0.2200 | 0.030* | 0.888 (2) |
H5I3 | 0.8098 | 0.5614 | 0.2300 | 0.030* | 0.888 (2) |
P10I | 1.1019 (7) | 0.5571 (5) | 0.0792 (3) | 0.0163 (17)* | 0.112 (2) |
O10I | 1.1043 (6) | 0.5776 (5) | 0.1448 (3) | 0.0108 (15)* | 0.112 (2) |
O23I | 0.9580 (10) | 0.4889 (6) | 0.1948 (5) | 0.0115 (16)* | 0.112 (2) |
O24I | 0.7971 (7) | 0.5207 (5) | 0.1397 (4) | 0.0091 (18)* | 0.112 (2) |
O30I | 0.9834 (10) | 0.5092 (7) | 0.0592 (3) | 0.014 (2)* | 0.112 (2) |
O40I | 1.2080 (10) | 0.5175 (8) | 0.0635 (6) | 0.010 (4)* | 0.112 (2) |
O50I | 1.0791 (14) | 0.6198 (6) | 0.0613 (5) | 0.014 (4)* | 0.112 (2) |
C10I | 0.9903 (8) | 0.5840 (4) | 0.1651 (4) | 0.013 (2)* | 0.112 (2) |
H10C | 0.9429 | 0.6166 | 0.1495 | 0.016* | 0.112 (2) |
H10D | 1.0029 | 0.6022 | 0.2058 | 0.016* | 0.112 (2) |
C20I | 0.9216 (7) | 0.5160 (4) | 0.1493 (4) | 0.0112 (16)* | 0.112 (2) |
C30I | 0.9543 (11) | 0.4699 (4) | 0.0954 (5) | 0.014 (2)* | 0.112 (2) |
H30C | 1.0233 | 0.4431 | 0.1037 | 0.017* | 0.112 (2) |
H30D | 0.8864 | 0.4379 | 0.0767 | 0.017* | 0.112 (2) |
C40I | 0.9102 (18) | 0.4220 (7) | 0.1887 (8) | 0.022 (3)* | 0.112 (2) |
H40D | 0.9411 | 0.4068 | 0.2211 | 0.033* | 0.112 (2) |
H40E | 0.9338 | 0.3908 | 0.1554 | 0.033* | 0.112 (2) |
H40F | 0.8231 | 0.4227 | 0.1854 | 0.033* | 0.112 (2) |
C50I | 0.7445 (10) | 0.5626 (8) | 0.1842 (6) | 0.017 (3)* | 0.112 (2) |
H50D | 0.6584 | 0.5632 | 0.1733 | 0.025* | 0.112 (2) |
H50E | 0.7791 | 0.6089 | 0.1934 | 0.025* | 0.112 (2) |
H50F | 0.7599 | 0.5447 | 0.2164 | 0.025* | 0.112 (2) |
P1J | 0.59548 (6) | 0.32763 (3) | 0.07858 (3) | 0.01184 (15) | |
O1J | 0.60550 (13) | 0.35196 (7) | 0.14475 (7) | 0.0152 (4) | |
O21J | 0.46972 (14) | 0.47653 (8) | 0.19891 (7) | 0.0169 (4) | |
O22J | 0.30557 (13) | 0.41092 (7) | 0.14589 (7) | 0.0200 (4) | |
O3J | 0.47751 (14) | 0.36477 (8) | 0.06188 (7) | 0.0138 (4) | |
O4J | 0.70313 (14) | 0.35672 (8) | 0.06387 (8) | 0.0155 (4) | |
O5J | 0.56863 (14) | 0.25340 (8) | 0.05661 (8) | 0.0170 (4) | |
C1J | 0.49316 (19) | 0.35883 (11) | 0.16553 (10) | 0.0185 (5) | |
H1J1 | 0.5059 | 0.3643 | 0.2059 | 0.022* | |
H1J2 | 0.4422 | 0.3174 | 0.1478 | 0.022* | |
C2J | 0.4311 (2) | 0.42045 (12) | 0.15362 (11) | 0.0141 (5) | |
C3J | 0.4626 (2) | 0.43004 (12) | 0.09917 (11) | 0.0132 (6) | |
H3J1 | 0.3982 | 0.4537 | 0.0824 | 0.016* | |
H3J2 | 0.5371 | 0.4582 | 0.1063 | 0.016* | |
C4J | 0.4350 (2) | 0.54126 (11) | 0.19126 (11) | 0.0272 (6) | |
H4J1 | 0.4876 | 0.5555 | 0.1683 | 0.041* | |
H4J2 | 0.4411 | 0.5750 | 0.2273 | 0.041* | |
H4J3 | 0.3526 | 0.5374 | 0.1730 | 0.041* | |
C5J | 0.2574 (2) | 0.39915 (12) | 0.19235 (11) | 0.0261 (6) | |
H5J1 | 0.2883 | 0.3573 | 0.1995 | 0.039* | |
H5J2 | 0.1703 | 0.3949 | 0.1843 | 0.039* | |
H5J3 | 0.2807 | 0.4373 | 0.2250 | 0.039* | |
P1K | 1.09563 (6) | 0.22460 (3) | 0.07833 (3) | 0.01168 (14) | |
O1K | 1.10564 (13) | 0.24400 (7) | 0.14438 (7) | 0.0146 (4) | |
O21K | 0.96710 (14) | 0.15614 (8) | 0.19845 (7) | 0.0165 (4) | |
O22K | 0.80326 (13) | 0.18636 (7) | 0.14469 (7) | 0.0179 (4) | |
O3K | 0.97696 (14) | 0.17640 (8) | 0.06150 (7) | 0.0136 (4) | |
O4K | 1.20311 (14) | 0.18559 (8) | 0.06370 (8) | 0.0157 (4) | |
O5K | 1.06990 (14) | 0.28438 (8) | 0.05653 (8) | 0.0171 (4) | |
C1K | 0.99187 (18) | 0.25194 (10) | 0.16500 (9) | 0.0145 (5) | |
H1K1 | 0.9420 | 0.2815 | 0.1469 | 0.017* | |
H1K2 | 1.0040 | 0.2736 | 0.2053 | 0.017* | |
C2K | 0.9294 (2) | 0.18233 (12) | 0.15290 (11) | 0.0122 (5) | |
C3K | 0.9612 (2) | 0.13605 (12) | 0.09863 (11) | 0.0139 (6) | |
H3K1 | 1.0354 | 0.1128 | 0.1059 | 0.017* | |
H3K2 | 0.8966 | 0.1011 | 0.0818 | 0.017* | |
C4K | 0.9310 (2) | 0.08620 (11) | 0.19024 (11) | 0.0242 (6) | |
H4K1 | 0.8494 | 0.0779 | 0.1709 | 0.036* | |
H4K2 | 0.9343 | 0.0764 | 0.2262 | 0.036* | |
H4K3 | 0.9847 | 0.0567 | 0.1681 | 0.036* | |
C5K | 0.75462 (19) | 0.22857 (11) | 0.19065 (11) | 0.0233 (6) | |
H5K1 | 0.7816 | 0.2140 | 0.2239 | 0.035* | |
H5K2 | 0.6675 | 0.2248 | 0.1832 | 0.035* | |
H5K3 | 0.7814 | 0.2758 | 0.1964 | 0.035* | |
P1L | 0.58642 (9) | −0.01150 (6) | 0.07799 (5) | 0.01129 (18) | 0.940 (3) |
O1L | 0.58017 (16) | −0.00526 (8) | 0.14180 (7) | 0.0173 (4) | 0.940 (3) |
O21L | 0.45871 (15) | 0.15626 (9) | 0.19483 (8) | 0.0147 (4) | 0.940 (3) |
O22L | 0.34534 (15) | 0.05561 (8) | 0.15312 (7) | 0.0181 (4) | 0.940 (3) |
O3L | 0.47218 (17) | 0.02858 (9) | 0.06216 (8) | 0.0132 (4) | 0.940 (3) |
O4L | 0.69663 (16) | 0.02322 (11) | 0.07105 (9) | 0.0146 (5) | 0.940 (3) |
O5L | 0.56328 (19) | −0.08437 (9) | 0.04839 (9) | 0.0179 (5) | 0.940 (3) |
C1L | 0.56475 (19) | 0.05920 (10) | 0.17744 (9) | 0.0173 (5) | 0.940 (3) |
H1L1 | 0.6353 | 0.0891 | 0.1801 | 0.021* | 0.940 (3) |
H1L2 | 0.5587 | 0.0546 | 0.2149 | 0.021* | 0.940 (3) |
C2L | 0.4522 (2) | 0.09188 (12) | 0.15678 (11) | 0.0133 (5) | 0.940 (3) |
C3L | 0.4590 (2) | 0.09538 (12) | 0.09765 (11) | 0.0123 (6) | 0.940 (3) |
H3L1 | 0.3856 | 0.1149 | 0.0836 | 0.015* | 0.940 (3) |
H3L2 | 0.5275 | 0.1253 | 0.0975 | 0.015* | 0.940 (3) |
C4L | 0.3608 (2) | 0.19887 (11) | 0.18591 (11) | 0.0187 (6) | 0.940 (3) |
H4L1 | 0.3720 | 0.2425 | 0.2142 | 0.028* | 0.940 (3) |
H4L2 | 0.2858 | 0.1765 | 0.1883 | 0.028* | 0.940 (3) |
H4L3 | 0.3581 | 0.2064 | 0.1492 | 0.028* | 0.940 (3) |
C5L | 0.3154 (2) | 0.04691 (11) | 0.20393 (10) | 0.0223 (6) | 0.940 (3) |
H5L1 | 0.2388 | 0.0217 | 0.1970 | 0.033* | 0.940 (3) |
H5L2 | 0.3096 | 0.0915 | 0.2300 | 0.033* | 0.940 (3) |
H5L3 | 0.3773 | 0.0216 | 0.2197 | 0.033* | 0.940 (3) |
P10L | 0.5686 (14) | −0.0053 (8) | 0.0785 (6) | 0.01129 (18) | 0.060 (3) |
O10L | 0.5348 (16) | −0.0055 (7) | 0.1378 (6) | 0.018 (2)* | 0.060 (3) |
O23L | 0.4279 (18) | 0.1598 (7) | 0.1917 (7) | 0.014 (2)* | 0.060 (3) |
O24L | 0.3045 (12) | 0.0684 (10) | 0.1370 (7) | 0.016 (2)* | 0.060 (3) |
O30L | 0.4675 (16) | 0.0404 (9) | 0.0584 (5) | 0.011 (2)* | 0.060 (3) |
O40L | 0.6881 (14) | 0.0280 (13) | 0.0838 (10) | 0.013 (4)* | 0.060 (3) |
O50L | 0.546 (2) | −0.0759 (8) | 0.0430 (8) | 0.010 (4)* | 0.060 (3) |
C10L | 0.5143 (15) | 0.0566 (8) | 0.1752 (5) | 0.0173 (17)* | 0.060 (3) |
H10E | 0.5899 | 0.0840 | 0.1871 | 0.021* | 0.060 (3) |
H10F | 0.4880 | 0.0475 | 0.2084 | 0.021* | 0.060 (3) |
C20L | 0.4199 (13) | 0.0977 (6) | 0.1504 (6) | 0.0162 (17)* | 0.060 (3) |
C30L | 0.4527 (17) | 0.1058 (7) | 0.0957 (6) | 0.012 (2)* | 0.060 (3) |
H30E | 0.3892 | 0.1296 | 0.0786 | 0.015* | 0.060 (3) |
H30F | 0.5276 | 0.1336 | 0.1029 | 0.015* | 0.060 (3) |
C40L | 0.423 (4) | 0.2193 (7) | 0.1713 (11) | 0.033 (4)* | 0.060 (3) |
H40G | 0.4899 | 0.2506 | 0.1902 | 0.049* | 0.060 (3) |
H40H | 0.3478 | 0.2417 | 0.1783 | 0.049* | 0.060 (3) |
H40I | 0.4266 | 0.2058 | 0.1315 | 0.049* | 0.060 (3) |
C50L | 0.247 (2) | 0.0617 (19) | 0.1823 (10) | 0.019 (4)* | 0.060 (3) |
H50G | 0.1820 | 0.0272 | 0.1687 | 0.029* | 0.060 (3) |
H50H | 0.2147 | 0.1052 | 0.2000 | 0.029* | 0.060 (3) |
H50I | 0.3047 | 0.0480 | 0.2092 | 0.029* | 0.060 (3) |
N1 | 0.83346 (16) | 0.11681 (9) | 0.48824 (9) | 0.0157 (5) | |
H1N | 0.9046 | 0.1173 | 0.5088 | 0.024* | |
H2N | 0.7770 | 0.1312 | 0.5102 | 0.024* | |
H3N | 0.8431 | 0.1420 | 0.4649 | 0.024* | |
H4N | 0.8205 | 0.0743 | 0.4660 | 0.024* | |
N2 | 0.65569 (16) | 0.29106 (9) | 0.51313 (9) | 0.0155 (5) | |
H5N | 0.6412 | 0.3343 | 0.5299 | 0.023* | |
H6N | 0.5863 | 0.2743 | 0.4921 | 0.023* | |
H7N | 0.7128 | 0.2955 | 0.4926 | 0.023* | |
H8N | 0.6748 | 0.2625 | 0.5341 | 0.023* | |
N3 | 0.84162 (16) | 0.45157 (9) | 0.48693 (9) | 0.0156 (5) | |
H9N | 0.8197 | 0.4104 | 0.4638 | 0.023* | |
H10N | 0.8626 | 0.4781 | 0.4663 | 0.023* | |
H11N | 0.9098 | 0.4476 | 0.5083 | 0.023* | |
H12N | 0.7862 | 0.4687 | 0.5088 | 0.023* | |
N4 | 0.65215 (16) | 0.62529 (9) | 0.50954 (9) | 0.0162 (5) | |
H13N | 0.6736 | 0.5983 | 0.5316 | 0.024* | |
H14N | 0.6361 | 0.6673 | 0.5288 | 0.024* | |
H15N | 0.5823 | 0.6072 | 0.4898 | 0.024* | |
H16N | 0.7115 | 0.6325 | 0.4911 | 0.024* | |
N5 | 0.85680 (16) | 0.78529 (9) | 0.49817 (9) | 0.0167 (5) | |
H17N | 0.9246 | 0.7853 | 0.5210 | 0.025* | |
H18N | 0.8687 | 0.8123 | 0.4765 | 0.025* | |
H19N | 0.7972 | 0.8007 | 0.5180 | 0.025* | |
H20N | 0.8403 | 0.7432 | 0.4758 | 0.025* | |
N6 | 0.66109 (17) | 0.95550 (9) | 0.50437 (9) | 0.0173 (5) | |
H21N | 0.6476 | 0.9987 | 0.5218 | 0.026* | |
H22N | 0.7199 | 0.9589 | 0.4844 | 0.026* | |
H23N | 0.5890 | 0.9407 | 0.4852 | 0.026* | |
H24N | 0.6799 | 0.9262 | 0.5247 | 0.026* | |
N7 | 0.84057 (16) | 0.95508 (9) | −0.00648 (9) | 0.0160 (5) | |
H25N | 0.8552 | 0.9826 | −0.0273 | 0.024* | |
H26N | 0.9101 | 0.9531 | 0.0147 | 0.024* | |
H27N | 0.8152 | 0.9127 | −0.0259 | 0.024* | |
H28N | 0.7824 | 0.9727 | 0.0135 | 0.024* | |
N8 | 0.65182 (16) | 0.78903 (9) | 0.00867 (9) | 0.0149 (5) | |
H29N | 0.6700 | 0.7594 | 0.0288 | 0.022* | |
H30N | 0.7087 | 0.7933 | −0.0120 | 0.022* | |
H31N | 0.5815 | 0.7745 | −0.0124 | 0.022* | |
H32N | 0.6422 | 0.8296 | 0.0322 | 0.022* | |
N9 | 0.83946 (16) | 0.61624 (9) | −0.01318 (9) | 0.0166 (5) | |
H33N | 0.8134 | 0.5750 | −0.0350 | 0.025* | |
H34N | 0.9103 | 0.6135 | 0.0066 | 0.025* | |
H35N | 0.8546 | 0.6436 | −0.0341 | 0.025* | |
H36N | 0.7818 | 0.6315 | 0.0079 | 0.025* | |
N10 | 0.65996 (17) | 0.45948 (9) | 0.00662 (9) | 0.0160 (5) | |
H37N | 0.6754 | 0.4290 | 0.0261 | 0.024* | |
H38N | 0.5896 | 0.4446 | −0.0142 | 0.024* | |
H39N | 0.7171 | 0.4647 | −0.0137 | 0.024* | |
H40N | 0.6542 | 0.4994 | 0.0317 | 0.024* | |
N11 | 0.84896 (16) | 0.28312 (9) | −0.00844 (9) | 0.0153 (5) | |
H41N | 0.8626 | 0.3107 | −0.0295 | 0.023* | |
H42N | 0.8249 | 0.2411 | −0.0293 | 0.023* | |
H43N | 0.7905 | 0.3005 | 0.0115 | 0.023* | |
H44N | 0.9187 | 0.2812 | 0.0125 | 0.023* | |
N12 | 0.65982 (17) | 0.12548 (9) | 0.01303 (9) | 0.0161 (5) | |
H45N | 0.6779 | 0.0982 | 0.0352 | 0.024* | |
H46N | 0.5884 | 0.1102 | −0.0066 | 0.024* | |
H47N | 0.7178 | 0.1293 | −0.0073 | 0.024* | |
H48N | 0.6552 | 0.1661 | 0.0375 | 0.024* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1A | 0.0132 (3) | 0.0123 (4) | 0.0146 (4) | 0.0029 (3) | 0.0033 (3) | 0.0035 (3) |
O1A | 0.0148 (8) | 0.0213 (9) | 0.0128 (9) | 0.0067 (6) | 0.0028 (6) | 0.0047 (8) |
O21A | 0.0179 (8) | 0.0136 (9) | 0.0139 (9) | 0.0016 (6) | 0.0019 (6) | 0.0022 (7) |
O22A | 0.0127 (7) | 0.0203 (8) | 0.0180 (9) | 0.0000 (6) | 0.0042 (6) | 0.0064 (7) |
O3A | 0.0141 (8) | 0.0137 (9) | 0.0128 (10) | 0.0050 (7) | 0.0013 (7) | 0.0024 (8) |
O4A | 0.0140 (8) | 0.0169 (9) | 0.0176 (10) | 0.0010 (7) | 0.0030 (7) | 0.0043 (8) |
O5A | 0.0185 (9) | 0.0116 (9) | 0.0238 (11) | 0.0028 (7) | 0.0032 (7) | 0.0039 (8) |
C1A | 0.0159 (11) | 0.0110 (11) | 0.0152 (13) | 0.0029 (8) | 0.0057 (9) | 0.0036 (10) |
C2A | 0.0161 (11) | 0.0096 (12) | 0.0140 (13) | 0.0019 (9) | 0.0041 (9) | 0.0017 (10) |
C3A | 0.0158 (12) | 0.0132 (13) | 0.0127 (14) | 0.0049 (9) | 0.0045 (10) | 0.0050 (11) |
C4A | 0.0307 (13) | 0.0106 (12) | 0.0232 (14) | 0.0045 (9) | 0.0066 (10) | 0.0021 (10) |
C5A | 0.0195 (12) | 0.0258 (13) | 0.0220 (14) | 0.0003 (10) | 0.0092 (10) | 0.0083 (11) |
P1B | 0.0148 (3) | 0.0121 (3) | 0.0145 (4) | −0.0003 (2) | 0.0032 (3) | 0.0050 (3) |
O1B | 0.0167 (8) | 0.0204 (9) | 0.0131 (9) | −0.0032 (7) | 0.0034 (7) | 0.0031 (8) |
O21B | 0.0189 (8) | 0.0154 (9) | 0.0149 (10) | 0.0001 (7) | 0.0028 (7) | 0.0074 (8) |
O22B | 0.0166 (8) | 0.0274 (10) | 0.0227 (10) | 0.0080 (7) | 0.0073 (7) | 0.0093 (8) |
O3B | 0.0168 (8) | 0.0147 (9) | 0.0106 (10) | −0.0007 (7) | 0.0033 (7) | 0.0046 (8) |
O4B | 0.0159 (8) | 0.0150 (9) | 0.0187 (10) | 0.0034 (7) | 0.0062 (7) | 0.0049 (8) |
O5B | 0.0203 (9) | 0.0147 (9) | 0.0220 (11) | 0.0006 (7) | 0.0050 (7) | 0.0077 (8) |
C1B | 0.0259 (13) | 0.0173 (13) | 0.0141 (13) | −0.0006 (10) | 0.0055 (10) | 0.0013 (11) |
C2B | 0.0164 (12) | 0.0156 (13) | 0.0137 (14) | 0.0013 (10) | 0.0050 (10) | 0.0057 (11) |
C3B | 0.0164 (12) | 0.0125 (13) | 0.0137 (14) | 0.0000 (10) | 0.0048 (10) | 0.0043 (11) |
C4B | 0.0420 (15) | 0.0133 (12) | 0.0260 (15) | −0.0048 (10) | 0.0079 (12) | 0.0083 (11) |
C5B | 0.0242 (14) | 0.0351 (16) | 0.0356 (18) | 0.0132 (11) | 0.0160 (12) | 0.0104 (14) |
P1C | 0.0149 (3) | 0.0106 (3) | 0.0141 (4) | 0.0030 (3) | 0.0038 (3) | 0.0032 (3) |
O1C | 0.0172 (8) | 0.0209 (9) | 0.0134 (9) | 0.0069 (7) | 0.0031 (6) | 0.0053 (8) |
O21C | 0.0189 (8) | 0.0148 (9) | 0.0151 (10) | 0.0033 (6) | 0.0025 (7) | 0.0022 (8) |
O22C | 0.0158 (8) | 0.0243 (9) | 0.0192 (9) | −0.0019 (6) | 0.0065 (7) | 0.0044 (7) |
O3C | 0.0156 (9) | 0.0127 (9) | 0.0122 (10) | 0.0037 (7) | 0.0025 (7) | 0.0021 (8) |
O4C | 0.0161 (8) | 0.0156 (9) | 0.0191 (10) | 0.0007 (7) | 0.0046 (7) | 0.0044 (8) |
O5C | 0.0190 (9) | 0.0143 (9) | 0.0234 (11) | 0.0028 (7) | 0.0047 (8) | 0.0033 (8) |
C1C | 0.0214 (11) | 0.0129 (11) | 0.0127 (12) | 0.0034 (9) | 0.0073 (9) | 0.0049 (10) |
C2C | 0.0178 (11) | 0.0084 (11) | 0.0108 (12) | 0.0032 (9) | 0.0053 (9) | 0.0009 (10) |
C3C | 0.0175 (12) | 0.0134 (13) | 0.0130 (14) | 0.0038 (10) | 0.0046 (10) | 0.0060 (12) |
C4C | 0.0347 (14) | 0.0125 (12) | 0.0245 (15) | 0.0074 (10) | 0.0077 (11) | 0.0052 (11) |
C5C | 0.0224 (12) | 0.0330 (14) | 0.0296 (16) | −0.0024 (10) | 0.0142 (11) | 0.0085 (12) |
P1D | 0.0126 (3) | 0.0138 (4) | 0.0149 (4) | 0.0009 (3) | 0.0026 (3) | 0.0055 (3) |
O1D | 0.0125 (8) | 0.0183 (9) | 0.0151 (10) | 0.0000 (7) | 0.0019 (7) | 0.0048 (8) |
O21D | 0.0189 (8) | 0.0138 (9) | 0.0154 (10) | −0.0002 (7) | 0.0018 (7) | 0.0068 (8) |
O22D | 0.0159 (8) | 0.0229 (9) | 0.0183 (10) | 0.0062 (7) | 0.0054 (7) | 0.0049 (8) |
O3D | 0.0152 (8) | 0.0175 (9) | 0.0125 (10) | −0.0025 (7) | 0.0023 (7) | 0.0056 (8) |
O4D | 0.0150 (8) | 0.0158 (9) | 0.0171 (10) | 0.0030 (7) | 0.0052 (7) | 0.0045 (8) |
O5D | 0.0191 (9) | 0.0168 (9) | 0.0205 (10) | 0.0005 (7) | 0.0031 (7) | 0.0088 (8) |
C1D | 0.0247 (13) | 0.0151 (13) | 0.0159 (14) | 0.0016 (10) | 0.0071 (10) | 0.0030 (11) |
C2D | 0.0140 (12) | 0.0120 (12) | 0.0151 (14) | −0.0012 (9) | 0.0033 (9) | 0.0047 (11) |
C3D | 0.0170 (12) | 0.0119 (13) | 0.0110 (14) | −0.0013 (10) | 0.0041 (10) | 0.0014 (11) |
C4D | 0.0265 (13) | 0.0158 (13) | 0.0230 (15) | −0.0013 (10) | 0.0059 (10) | 0.0094 (11) |
C5D | 0.0235 (13) | 0.0264 (14) | 0.0282 (16) | 0.0083 (10) | 0.0132 (11) | 0.0073 (12) |
P1E | 0.0109 (4) | 0.0102 (5) | 0.0126 (4) | 0.0009 (3) | 0.0023 (3) | 0.0031 (3) |
O1E | 0.0183 (8) | 0.0127 (9) | 0.0124 (9) | 0.0042 (7) | 0.0036 (6) | 0.0037 (8) |
O21E | 0.0155 (8) | 0.0087 (9) | 0.0140 (10) | 0.0040 (7) | 0.0032 (7) | −0.0002 (8) |
O22E | 0.0097 (7) | 0.0177 (8) | 0.0126 (8) | −0.0026 (6) | 0.0013 (6) | 0.0037 (7) |
O3E | 0.0128 (9) | 0.0128 (10) | 0.0122 (10) | 0.0039 (7) | 0.0029 (7) | 0.0009 (8) |
O4E | 0.0120 (9) | 0.0152 (9) | 0.0163 (10) | −0.0010 (8) | 0.0035 (7) | 0.0051 (8) |
O5E | 0.0166 (11) | 0.0100 (10) | 0.0181 (12) | −0.0001 (8) | 0.0012 (8) | −0.0011 (8) |
C1E | 0.0113 (10) | 0.0125 (11) | 0.0085 (11) | 0.0013 (8) | 0.0015 (8) | 0.0005 (9) |
C2E | 0.0113 (11) | 0.0112 (11) | 0.0084 (12) | −0.0011 (9) | 0.0025 (9) | −0.0004 (10) |
C3E | 0.0152 (12) | 0.0146 (14) | 0.0166 (15) | 0.0063 (10) | 0.0037 (10) | 0.0049 (12) |
C4E | 0.0191 (13) | 0.0163 (13) | 0.0177 (14) | 0.0103 (9) | 0.0025 (10) | 0.0032 (11) |
C5E | 0.0186 (12) | 0.0244 (13) | 0.0193 (14) | −0.0025 (10) | 0.0058 (10) | 0.0096 (11) |
O40E | 0.0120 (9) | 0.0152 (9) | 0.0163 (10) | −0.0010 (8) | 0.0035 (7) | 0.0051 (8) |
P1F | 0.0128 (3) | 0.0139 (3) | 0.0131 (4) | −0.0006 (2) | 0.0022 (3) | 0.0047 (3) |
O1F | 0.0196 (8) | 0.0207 (9) | 0.0134 (9) | −0.0045 (7) | 0.0039 (7) | 0.0032 (8) |
O21F | 0.0133 (8) | 0.0195 (9) | 0.0152 (10) | −0.0014 (6) | 0.0032 (7) | 0.0086 (8) |
O22F | 0.0172 (8) | 0.0278 (9) | 0.0168 (9) | 0.0099 (7) | 0.0043 (7) | 0.0073 (8) |
O3F | 0.0151 (8) | 0.0186 (9) | 0.0125 (10) | −0.0030 (7) | 0.0009 (7) | 0.0075 (8) |
O4F | 0.0150 (8) | 0.0145 (9) | 0.0178 (10) | 0.0010 (7) | 0.0022 (7) | 0.0044 (8) |
O5F | 0.0180 (8) | 0.0164 (9) | 0.0216 (10) | 0.0007 (7) | 0.0017 (7) | 0.0101 (8) |
C1F | 0.0197 (11) | 0.0191 (12) | 0.0122 (12) | −0.0019 (9) | 0.0011 (9) | 0.0021 (10) |
C2F | 0.0149 (11) | 0.0168 (13) | 0.0161 (14) | 0.0033 (9) | 0.0051 (9) | 0.0082 (11) |
C3F | 0.0155 (12) | 0.0169 (13) | 0.0151 (14) | −0.0016 (10) | 0.0027 (10) | 0.0060 (11) |
C4F | 0.0258 (13) | 0.0185 (13) | 0.0216 (14) | −0.0055 (10) | 0.0034 (11) | 0.0076 (11) |
C5F | 0.0281 (13) | 0.0251 (13) | 0.0225 (15) | 0.0109 (10) | 0.0106 (11) | 0.0039 (12) |
P1G | 0.0128 (3) | 0.0125 (3) | 0.0105 (4) | 0.0000 (2) | 0.0036 (2) | 0.0039 (3) |
O1G | 0.0138 (8) | 0.0209 (9) | 0.0119 (9) | −0.0046 (7) | 0.0033 (6) | 0.0023 (8) |
O21G | 0.0165 (8) | 0.0159 (9) | 0.0129 (10) | 0.0004 (7) | 0.0023 (7) | 0.0066 (8) |
O22G | 0.0122 (8) | 0.0200 (9) | 0.0173 (9) | 0.0023 (6) | 0.0015 (6) | 0.0055 (7) |
O3G | 0.0151 (8) | 0.0144 (9) | 0.0116 (10) | −0.0024 (7) | 0.0022 (7) | 0.0053 (8) |
O4G | 0.0142 (8) | 0.0157 (9) | 0.0181 (10) | 0.0004 (7) | 0.0041 (7) | 0.0050 (8) |
O5G | 0.0162 (8) | 0.0149 (9) | 0.0242 (11) | 0.0017 (7) | 0.0048 (7) | 0.0099 (8) |
C1G | 0.0155 (11) | 0.0151 (12) | 0.0142 (13) | 0.0017 (9) | 0.0058 (9) | 0.0037 (10) |
C2G | 0.0113 (11) | 0.0168 (13) | 0.0151 (14) | 0.0008 (9) | 0.0030 (9) | 0.0081 (11) |
C3G | 0.0155 (12) | 0.0095 (12) | 0.0128 (14) | −0.0024 (9) | 0.0042 (10) | 0.0034 (11) |
C4G | 0.0235 (12) | 0.0200 (13) | 0.0262 (16) | −0.0021 (10) | 0.0035 (10) | 0.0127 (12) |
C5G | 0.0156 (11) | 0.0268 (13) | 0.0210 (14) | 0.0081 (9) | 0.0062 (10) | 0.0077 (11) |
P1H | 0.0121 (3) | 0.0118 (3) | 0.0110 (4) | 0.0023 (3) | 0.0032 (3) | 0.0014 (3) |
O1H | 0.0113 (7) | 0.0240 (9) | 0.0146 (9) | 0.0048 (6) | 0.0025 (6) | 0.0064 (8) |
O21H | 0.0149 (8) | 0.0113 (8) | 0.0165 (10) | 0.0007 (6) | 0.0012 (7) | 0.0017 (7) |
O22H | 0.0141 (8) | 0.0232 (9) | 0.0210 (9) | −0.0012 (6) | 0.0050 (6) | 0.0038 (7) |
O3H | 0.0152 (8) | 0.0124 (9) | 0.0112 (10) | 0.0044 (7) | 0.0023 (7) | −0.0005 (8) |
O4H | 0.0152 (8) | 0.0144 (9) | 0.0186 (10) | 0.0020 (7) | 0.0045 (7) | 0.0050 (8) |
O5H | 0.0176 (9) | 0.0117 (9) | 0.0223 (11) | 0.0018 (7) | 0.0040 (7) | 0.0032 (8) |
C1H | 0.0220 (12) | 0.0240 (13) | 0.0159 (13) | 0.0051 (9) | 0.0066 (9) | 0.0049 (11) |
C2H | 0.0142 (11) | 0.0148 (12) | 0.0162 (14) | 0.0033 (9) | 0.0038 (9) | 0.0035 (10) |
C3H | 0.0173 (12) | 0.0113 (13) | 0.0123 (14) | 0.0040 (9) | 0.0050 (10) | 0.0033 (11) |
C4H | 0.0242 (13) | 0.0149 (12) | 0.0274 (15) | 0.0098 (9) | 0.0029 (10) | −0.0006 (11) |
C5H | 0.0210 (12) | 0.0290 (14) | 0.0268 (15) | −0.0035 (10) | 0.0106 (10) | 0.0040 (12) |
P1I | 0.0117 (4) | 0.0102 (4) | 0.0114 (4) | 0.0015 (3) | 0.0044 (3) | 0.0040 (3) |
O1I | 0.0170 (9) | 0.0112 (9) | 0.0136 (10) | 0.0009 (7) | 0.0048 (7) | 0.0043 (8) |
O21I | 0.0180 (9) | 0.0135 (11) | 0.0128 (10) | −0.0026 (8) | 0.0030 (7) | 0.0077 (9) |
O22I | 0.0098 (8) | 0.0172 (9) | 0.0155 (9) | 0.0030 (7) | 0.0023 (7) | 0.0051 (8) |
O3I | 0.0147 (9) | 0.0142 (10) | 0.0119 (10) | −0.0029 (7) | 0.0031 (7) | 0.0053 (8) |
O4I | 0.0138 (10) | 0.0156 (11) | 0.0170 (12) | 0.0025 (8) | 0.0073 (8) | 0.0044 (9) |
O5I | 0.0152 (10) | 0.0146 (10) | 0.0184 (13) | −0.0005 (8) | 0.0003 (9) | 0.0093 (9) |
C1I | 0.0130 (11) | 0.0147 (12) | 0.0099 (12) | −0.0018 (9) | 0.0022 (9) | 0.0032 (10) |
C2I | 0.0108 (11) | 0.0132 (12) | 0.0101 (13) | 0.0016 (9) | 0.0004 (9) | 0.0043 (10) |
C3I | 0.0163 (13) | 0.0133 (14) | 0.0131 (15) | −0.0020 (10) | 0.0055 (11) | 0.0056 (12) |
C4I | 0.0163 (14) | 0.0152 (13) | 0.0212 (15) | −0.0064 (11) | 0.0034 (11) | 0.0044 (12) |
C5I | 0.0197 (13) | 0.0189 (14) | 0.0229 (16) | 0.0086 (10) | 0.0074 (11) | 0.0050 (12) |
P1J | 0.0131 (3) | 0.0115 (3) | 0.0109 (4) | 0.0022 (3) | 0.0030 (3) | 0.0023 (3) |
O1J | 0.0147 (8) | 0.0182 (9) | 0.0141 (9) | 0.0041 (6) | 0.0032 (6) | 0.0059 (8) |
O21J | 0.0250 (9) | 0.0110 (8) | 0.0145 (10) | 0.0011 (7) | 0.0045 (7) | 0.0020 (7) |
O22J | 0.0152 (8) | 0.0234 (9) | 0.0225 (10) | −0.0016 (6) | 0.0045 (7) | 0.0075 (8) |
O3J | 0.0154 (8) | 0.0125 (9) | 0.0116 (10) | 0.0020 (7) | 0.0017 (7) | 0.0000 (8) |
O4J | 0.0157 (8) | 0.0137 (9) | 0.0180 (10) | 0.0015 (7) | 0.0054 (7) | 0.0044 (8) |
O5J | 0.0163 (9) | 0.0120 (9) | 0.0212 (11) | 0.0022 (7) | 0.0022 (7) | 0.0021 (8) |
C1J | 0.0208 (12) | 0.0202 (13) | 0.0168 (13) | 0.0027 (9) | 0.0061 (10) | 0.0071 (11) |
C2J | 0.0132 (11) | 0.0148 (13) | 0.0147 (13) | −0.0010 (9) | 0.0059 (9) | 0.0031 (11) |
C3J | 0.0151 (12) | 0.0107 (13) | 0.0147 (14) | 0.0028 (9) | 0.0037 (10) | 0.0041 (11) |
C4J | 0.0355 (15) | 0.0175 (13) | 0.0276 (16) | 0.0066 (10) | 0.0060 (12) | 0.0039 (11) |
C5J | 0.0228 (12) | 0.0285 (14) | 0.0326 (16) | 0.0022 (10) | 0.0153 (11) | 0.0123 (13) |
P1K | 0.0135 (3) | 0.0116 (3) | 0.0108 (4) | 0.0003 (2) | 0.0038 (2) | 0.0036 (3) |
O1K | 0.0137 (8) | 0.0166 (9) | 0.0131 (9) | −0.0015 (6) | 0.0030 (6) | 0.0027 (7) |
O21K | 0.0230 (9) | 0.0144 (9) | 0.0138 (10) | 0.0029 (7) | 0.0044 (7) | 0.0059 (8) |
O22K | 0.0142 (8) | 0.0196 (9) | 0.0205 (10) | 0.0034 (6) | 0.0062 (7) | 0.0045 (8) |
O3K | 0.0157 (8) | 0.0143 (9) | 0.0122 (10) | −0.0027 (7) | 0.0029 (7) | 0.0056 (8) |
O4K | 0.0155 (8) | 0.0159 (9) | 0.0166 (10) | 0.0014 (7) | 0.0043 (7) | 0.0051 (8) |
O5K | 0.0172 (8) | 0.0143 (9) | 0.0227 (10) | 0.0008 (7) | 0.0043 (7) | 0.0091 (8) |
C1K | 0.0166 (11) | 0.0138 (12) | 0.0136 (13) | 0.0037 (9) | 0.0069 (9) | 0.0022 (10) |
C2K | 0.0126 (11) | 0.0127 (13) | 0.0124 (14) | 0.0024 (9) | 0.0048 (9) | 0.0038 (11) |
C3K | 0.0177 (12) | 0.0099 (13) | 0.0151 (15) | −0.0022 (10) | 0.0063 (10) | 0.0034 (11) |
C4K | 0.0314 (13) | 0.0191 (13) | 0.0252 (15) | −0.0014 (10) | 0.0060 (11) | 0.0106 (11) |
C5K | 0.0192 (12) | 0.0216 (13) | 0.0309 (16) | 0.0068 (10) | 0.0141 (11) | 0.0053 (12) |
P1L | 0.0116 (4) | 0.0113 (4) | 0.0114 (4) | 0.0046 (3) | 0.0041 (3) | 0.0023 (3) |
O1L | 0.0174 (9) | 0.0237 (9) | 0.0114 (9) | 0.0103 (7) | 0.0032 (7) | 0.0050 (8) |
O21L | 0.0108 (9) | 0.0179 (9) | 0.0125 (10) | 0.0069 (7) | 0.0021 (7) | −0.0012 (8) |
O22L | 0.0171 (8) | 0.0215 (9) | 0.0154 (9) | −0.0036 (7) | 0.0041 (7) | 0.0037 (7) |
O3L | 0.0168 (9) | 0.0106 (10) | 0.0114 (10) | 0.0052 (7) | 0.0018 (7) | 0.0016 (8) |
O4L | 0.0151 (9) | 0.0132 (10) | 0.0160 (12) | 0.0021 (7) | 0.0052 (8) | 0.0035 (9) |
O5L | 0.0170 (10) | 0.0098 (10) | 0.0257 (12) | 0.0041 (7) | 0.0025 (8) | 0.0032 (9) |
C1L | 0.0134 (11) | 0.0231 (12) | 0.0151 (12) | 0.0051 (9) | 0.0006 (9) | 0.0052 (10) |
C2L | 0.0123 (11) | 0.0163 (12) | 0.0131 (12) | 0.0030 (9) | 0.0036 (9) | 0.0059 (10) |
C3L | 0.0155 (12) | 0.0107 (13) | 0.0112 (14) | 0.0054 (10) | 0.0038 (10) | 0.0027 (11) |
C4L | 0.0239 (13) | 0.0134 (12) | 0.0208 (14) | 0.0090 (10) | 0.0078 (10) | 0.0056 (11) |
C5L | 0.0260 (13) | 0.0222 (13) | 0.0224 (14) | −0.0021 (10) | 0.0111 (10) | 0.0086 (11) |
P10L | 0.0116 (4) | 0.0113 (4) | 0.0114 (4) | 0.0046 (3) | 0.0041 (3) | 0.0023 (3) |
N1 | 0.0168 (10) | 0.0150 (11) | 0.0165 (12) | 0.0022 (8) | 0.0040 (8) | 0.0052 (9) |
N2 | 0.0152 (10) | 0.0138 (11) | 0.0195 (13) | 0.0022 (8) | 0.0055 (9) | 0.0062 (10) |
N3 | 0.0158 (10) | 0.0133 (11) | 0.0183 (12) | 0.0008 (8) | 0.0063 (8) | 0.0035 (9) |
N4 | 0.0141 (10) | 0.0149 (11) | 0.0229 (13) | 0.0048 (8) | 0.0081 (9) | 0.0080 (10) |
N5 | 0.0155 (10) | 0.0143 (11) | 0.0231 (13) | 0.0024 (8) | 0.0083 (8) | 0.0070 (9) |
N6 | 0.0179 (10) | 0.0121 (11) | 0.0243 (13) | 0.0041 (8) | 0.0065 (9) | 0.0072 (10) |
N7 | 0.0158 (10) | 0.0133 (11) | 0.0213 (13) | 0.0010 (8) | 0.0048 (8) | 0.0077 (9) |
N8 | 0.0161 (10) | 0.0125 (11) | 0.0169 (12) | 0.0022 (8) | 0.0044 (8) | 0.0040 (9) |
N9 | 0.0178 (10) | 0.0139 (11) | 0.0202 (13) | 0.0013 (8) | 0.0085 (9) | 0.0054 (9) |
N10 | 0.0173 (10) | 0.0117 (11) | 0.0194 (13) | 0.0003 (8) | 0.0047 (9) | 0.0038 (10) |
N11 | 0.0156 (10) | 0.0128 (11) | 0.0186 (12) | 0.0018 (8) | 0.0051 (8) | 0.0047 (9) |
N12 | 0.0172 (10) | 0.0145 (11) | 0.0180 (12) | 0.0008 (8) | 0.0065 (9) | 0.0051 (10) |
P1A—O5A | 1.4868 (17) | C2H—C3H | 1.527 (4) |
P1A—O4A | 1.4881 (17) | C3H—H3H1 | 0.9900 |
P1A—O1A | 1.6059 (19) | C3H—H3H2 | 0.9900 |
P1A—O3A | 1.6079 (17) | C4H—H4H1 | 0.9800 |
O1A—C1A | 1.442 (2) | C4H—H4H2 | 0.9800 |
O21A—C2A | 1.408 (3) | C4H—H4H3 | 0.9800 |
O21A—C4A | 1.442 (2) | C5H—H5H1 | 0.9800 |
O22A—C2A | 1.426 (2) | C5H—H5H2 | 0.9800 |
O22A—C5A | 1.432 (3) | C5H—H5H3 | 0.9800 |
O3A—C3A | 1.443 (3) | P1I—O5I | 1.4855 (18) |
C1A—C2A | 1.529 (3) | P1I—O4I | 1.492 (2) |
C1A—H1A1 | 0.9900 | P1I—O1I | 1.5990 (19) |
C1A—H1A2 | 0.9900 | P1I—O3I | 1.6009 (17) |
C2A—C3A | 1.538 (4) | O1I—C1I | 1.445 (2) |
C3A—H3A1 | 0.9900 | O21I—C2I | 1.421 (3) |
C3A—H3A2 | 0.9900 | O21I—C4I | 1.433 (2) |
C4A—H4A1 | 0.9800 | O22I—C2I | 1.407 (3) |
C4A—H4A2 | 0.9800 | O22I—C5I | 1.422 (3) |
C4A—H4A3 | 0.9800 | O3I—C3I | 1.442 (3) |
C5A—H5A1 | 0.9800 | C1I—C2I | 1.527 (3) |
C5A—H5A2 | 0.9800 | C1I—H1I1 | 0.9900 |
C5A—H5A3 | 0.9800 | C1I—H1I2 | 0.9900 |
P1B—O5B | 1.4868 (16) | C2I—C3I | 1.531 (4) |
P1B—O4B | 1.4904 (18) | C3I—H3I1 | 0.9900 |
P1B—O1B | 1.6059 (18) | C3I—H3I2 | 0.9900 |
P1B—O3B | 1.6065 (16) | C4I—H4I1 | 0.9800 |
O1B—C1B | 1.428 (3) | C4I—H4I2 | 0.9800 |
O21B—C2B | 1.411 (3) | C4I—H4I3 | 0.9800 |
O21B—C4B | 1.438 (2) | C5I—H5I1 | 0.9800 |
O22B—C2B | 1.415 (3) | C5I—H5I2 | 0.9800 |
O22B—C5B | 1.439 (3) | C5I—H5I3 | 0.9800 |
O3B—C3B | 1.448 (3) | P10I—O50I | 1.485 (3) |
C1B—C2B | 1.533 (3) | P10I—O40I | 1.490 (3) |
C1B—H1B1 | 0.9900 | P10I—O10I | 1.601 (3) |
C1B—H1B2 | 0.9900 | P10I—O30I | 1.603 (2) |
C2B—C3B | 1.524 (4) | O10I—C10I | 1.445 (3) |
C3B—H3B1 | 0.9900 | O23I—C20I | 1.423 (3) |
C3B—H3B2 | 0.9900 | O23I—C40I | 1.434 (3) |
C4B—H4B1 | 0.9800 | O24I—C20I | 1.409 (3) |
C4B—H4B2 | 0.9800 | O24I—C50I | 1.423 (3) |
C4B—H4B3 | 0.9800 | O30I—C30I | 1.441 (3) |
C5B—H5B1 | 0.9800 | C10I—C20I | 1.524 (3) |
C5B—H5B2 | 0.9800 | C10I—H10C | 0.9900 |
C5B—H5B3 | 0.9800 | C10I—H10D | 0.9900 |
P1C—O4C | 1.4876 (17) | C20I—C30I | 1.529 (4) |
P1C—O5C | 1.4888 (17) | C30I—H30C | 0.9900 |
P1C—O1C | 1.6053 (19) | C30I—H30D | 0.9900 |
P1C—O3C | 1.6122 (18) | C40I—H40D | 0.9800 |
O1C—C1C | 1.445 (2) | C40I—H40E | 0.9800 |
O21C—C2C | 1.411 (3) | C40I—H40F | 0.9800 |
O21C—C4C | 1.438 (2) | C50I—H50D | 0.9800 |
O22C—C2C | 1.421 (2) | C50I—H50E | 0.9800 |
O22C—C5C | 1.428 (3) | C50I—H50F | 0.9800 |
O3C—C3C | 1.440 (3) | P1J—O5J | 1.4876 (17) |
C1C—C2C | 1.535 (3) | P1J—O4J | 1.4892 (17) |
C1C—H1C1 | 0.9900 | P1J—O3J | 1.6057 (18) |
C1C—H1C2 | 0.9900 | P1J—O1J | 1.6060 (19) |
C2C—C3C | 1.534 (3) | O1J—C1J | 1.434 (3) |
C3C—H3C1 | 0.9900 | O21J—C2J | 1.410 (3) |
C3C—H3C2 | 0.9900 | O21J—C4J | 1.440 (2) |
C4C—H4C1 | 0.9800 | O22J—C2J | 1.417 (3) |
C4C—H4C2 | 0.9800 | O22J—C5J | 1.437 (3) |
C4C—H4C3 | 0.9800 | O3J—C3J | 1.440 (3) |
C5C—H5C1 | 0.9800 | C1J—C2J | 1.528 (3) |
C5C—H5C2 | 0.9800 | C1J—H1J1 | 0.9900 |
C5C—H5C3 | 0.9800 | C1J—H1J2 | 0.9900 |
P1D—O5D | 1.4873 (17) | C2J—C3J | 1.532 (4) |
P1D—O4D | 1.4899 (18) | C3J—H3J1 | 0.9900 |
P1D—O1D | 1.6074 (19) | C3J—H3J2 | 0.9900 |
P1D—O3D | 1.6105 (16) | C4J—H4J1 | 0.9800 |
O1D—C1D | 1.442 (3) | C4J—H4J2 | 0.9800 |
O21D—C2D | 1.407 (3) | C4J—H4J3 | 0.9800 |
O21D—C4D | 1.450 (2) | C5J—H5J1 | 0.9800 |
O22D—C2D | 1.415 (3) | C5J—H5J2 | 0.9800 |
O22D—C5D | 1.431 (3) | C5J—H5J3 | 0.9800 |
O3D—C3D | 1.449 (3) | P1K—O5K | 1.4882 (17) |
C1D—C2D | 1.529 (3) | P1K—O4K | 1.4918 (19) |
C1D—H1D1 | 0.9900 | P1K—O1K | 1.6033 (18) |
C1D—H1D2 | 0.9900 | P1K—O3K | 1.6069 (16) |
C2D—C3D | 1.530 (4) | O1K—C1K | 1.447 (2) |
C3D—H3D1 | 0.9900 | O21K—C2K | 1.418 (3) |
C3D—H3D2 | 0.9900 | O21K—C4K | 1.441 (2) |
C4D—H4D1 | 0.9800 | O22K—C2K | 1.423 (3) |
C4D—H4D2 | 0.9800 | O22K—C5K | 1.428 (3) |
C4D—H4D3 | 0.9800 | O3K—C3K | 1.437 (3) |
C5D—H5D1 | 0.9800 | C1K—C2K | 1.527 (3) |
C5D—H5D2 | 0.9800 | C1K—H1K1 | 0.9900 |
C5D—H5D3 | 0.9800 | C1K—H1K2 | 0.9900 |
P1E—O4E | 1.4870 (17) | C2K—C3K | 1.534 (4) |
P1E—O5E | 1.4910 (18) | C3K—H3K1 | 0.9900 |
P1E—O1E | 1.6052 (19) | C3K—H3K2 | 0.9900 |
P1E—O3E | 1.6074 (18) | C4K—H4K1 | 0.9800 |
O1E—C1E | 1.440 (3) | C4K—H4K2 | 0.9800 |
O21E—C2E | 1.418 (3) | C4K—H4K3 | 0.9800 |
O21E—C4E | 1.436 (3) | C5K—H5K1 | 0.9800 |
O22E—C2E | 1.412 (2) | C5K—H5K2 | 0.9800 |
O22E—C5E | 1.424 (3) | C5K—H5K3 | 0.9800 |
O3E—C3E | 1.438 (3) | P1L—O5L | 1.4847 (18) |
C1E—C2E | 1.523 (3) | P1L—O4L | 1.4891 (17) |
C1E—H1E1 | 0.9900 | P1L—O1L | 1.6000 (19) |
C1E—H1E2 | 0.9900 | P1L—O3L | 1.6002 (18) |
C2E—C3E | 1.531 (4) | O1L—C1L | 1.412 (3) |
C3E—H3E1 | 0.9900 | O21L—C2L | 1.405 (3) |
C3E—H3E2 | 0.9900 | O21L—C4L | 1.446 (3) |
C4E—H4E1 | 0.9800 | O22L—C2L | 1.398 (2) |
C4E—H4E2 | 0.9800 | O22L—C5L | 1.430 (3) |
C4E—H4E3 | 0.9800 | O3L—C3L | 1.442 (3) |
C5E—H5E1 | 0.9800 | C1L—C2L | 1.540 (3) |
C5E—H5E2 | 0.9800 | C1L—H1L1 | 0.9900 |
C5E—H5E3 | 0.9800 | C1L—H1L2 | 0.9900 |
P10E—O40E | 1.485 (2) | C2L—C3L | 1.533 (4) |
P10E—O50E | 1.490 (3) | C3L—H3L1 | 0.9900 |
P10E—O10E | 1.608 (3) | C3L—H3L2 | 0.9900 |
P10E—O30E | 1.610 (3) | C4L—H4L1 | 0.9800 |
O10E—C10E | 1.442 (3) | C4L—H4L2 | 0.9800 |
O23E—C20E | 1.419 (3) | C4L—H4L3 | 0.9800 |
O23E—C40E | 1.436 (3) | C5L—H5L1 | 0.9800 |
O24E—C20E | 1.413 (3) | C5L—H5L2 | 0.9800 |
O24E—C50E | 1.424 (3) | C5L—H5L3 | 0.9800 |
O30E—C30E | 1.437 (3) | P10L—O50L | 1.484 (3) |
C10E—C20E | 1.522 (3) | P10L—O40L | 1.489 (2) |
C10E—H10A | 0.9900 | P10L—O10L | 1.600 (3) |
C10E—H10B | 0.9900 | P10L—O30L | 1.600 (3) |
C20E—C30E | 1.530 (4) | O10L—C10L | 1.409 (3) |
C30E—H30A | 0.9900 | O23L—C20L | 1.407 (3) |
C30E—H30B | 0.9900 | O23L—C40L | 1.446 (3) |
C40E—H40A | 0.9800 | O24L—C20L | 1.398 (3) |
C40E—H40B | 0.9800 | O24L—C50L | 1.430 (3) |
C40E—H40C | 0.9800 | O30L—C30L | 1.442 (3) |
C50E—H50A | 0.9800 | C10L—C20L | 1.537 (3) |
C50E—H50B | 0.9800 | C10L—H10E | 0.9900 |
C50E—H50C | 0.9800 | C10L—H10F | 0.9900 |
P1F—O5F | 1.4847 (17) | C20L—C30L | 1.532 (4) |
P1F—O4F | 1.4890 (18) | C30L—H30E | 0.9900 |
P1F—O3F | 1.6012 (16) | C30L—H30F | 0.9900 |
P1F—O1F | 1.6023 (18) | C40L—H40G | 0.9800 |
O1F—C1F | 1.417 (2) | C40L—H40H | 0.9800 |
O21F—C2F | 1.408 (3) | C40L—H40I | 0.9800 |
O21F—C4F | 1.441 (2) | C50L—H50G | 0.9800 |
O22F—C2F | 1.401 (3) | C50L—H50H | 0.9800 |
O22F—C5F | 1.428 (3) | C50L—H50I | 0.9800 |
O3F—C3F | 1.449 (3) | N1—H1N | 0.9004 |
C1F—C2F | 1.537 (3) | N1—H2N | 0.9015 |
C1F—H1F1 | 0.9900 | N1—H3N | 0.8997 |
C1F—H1F2 | 0.9900 | N1—H4N | 0.9008 |
C2F—C3F | 1.518 (4) | N2—H5N | 0.9005 |
C3F—H3F1 | 0.9900 | N2—H6N | 0.9010 |
C3F—H3F2 | 0.9900 | N2—H7N | 0.9015 |
C4F—H4F1 | 0.9800 | N2—H8N | 0.9005 |
C4F—H4F2 | 0.9800 | N3—H9N | 0.9009 |
C4F—H4F3 | 0.9800 | N3—H10N | 0.9002 |
C5F—H5F1 | 0.9800 | N3—H11N | 0.9011 |
C5F—H5F2 | 0.9800 | N3—H12N | 0.9017 |
C5F—H5F3 | 0.9800 | N4—H13N | 0.9001 |
P1G—O4G | 1.4831 (19) | N4—H14N | 0.9003 |
P1G—O5G | 1.4890 (17) | N4—H15N | 0.9005 |
P1G—O1G | 1.6054 (19) | N4—H16N | 0.9013 |
P1G—O3G | 1.6090 (16) | N5—H17N | 0.9007 |
O1G—C1G | 1.443 (2) | N5—H18N | 0.8995 |
O21G—C2G | 1.418 (3) | N5—H19N | 0.9014 |
O21G—C4G | 1.439 (2) | N5—H20N | 0.8997 |
O22G—C2G | 1.428 (2) | N6—H21N | 0.8998 |
O22G—C5G | 1.433 (3) | N6—H22N | 0.9011 |
O3G—C3G | 1.443 (3) | N6—H23N | 0.9008 |
C1G—C2G | 1.531 (3) | N6—H24N | 0.8997 |
C1G—H1G1 | 0.9900 | N7—H25N | 0.8994 |
C1G—H1G2 | 0.9900 | N7—H26N | 0.9012 |
C2G—C3G | 1.527 (4) | N7—H27N | 0.9000 |
C3G—H3G1 | 0.9900 | N7—H28N | 0.9015 |
C3G—H3G2 | 0.9900 | N8—H29N | 0.9000 |
C4G—H4G1 | 0.9800 | N8—H30N | 0.9011 |
C4G—H4G2 | 0.9800 | N8—H31N | 0.9004 |
C4G—H4G3 | 0.9800 | N8—H32N | 0.8999 |
C5G—H5G1 | 0.9800 | N9—H33N | 0.9007 |
C5G—H5G2 | 0.9800 | N9—H34N | 0.9006 |
C5G—H5G3 | 0.9800 | N9—H35N | 0.8999 |
P1H—O4H | 1.4811 (17) | N9—H36N | 0.9014 |
P1H—O5H | 1.4895 (17) | N10—H37N | 0.8999 |
P1H—O3H | 1.6072 (18) | N10—H38N | 0.9006 |
P1H—O1H | 1.6083 (19) | N10—H39N | 0.9012 |
O1H—C1H | 1.442 (3) | N10—H40N | 0.8999 |
O21H—C2H | 1.408 (3) | N11—H41N | 0.9002 |
O21H—C4H | 1.440 (2) | N11—H42N | 0.9007 |
O22H—C2H | 1.427 (2) | N11—H43N | 0.9016 |
O22H—C5H | 1.434 (3) | N11—H44N | 0.9008 |
O3H—C3H | 1.449 (3) | N12—H45N | 0.9002 |
C1H—C2H | 1.518 (3) | N12—H46N | 0.9008 |
C1H—H1H1 | 0.9900 | N12—H47N | 0.9012 |
C1H—H1H2 | 0.9900 | N12—H48N | 0.9004 |
O5A—P1A—O4A | 118.36 (11) | O21H—C2H—O22H | 111.47 (19) |
O5A—P1A—O1A | 112.43 (10) | O21H—C2H—C1H | 107.96 (18) |
O4A—P1A—O1A | 106.24 (10) | O22H—C2H—C1H | 110.38 (17) |
O5A—P1A—O3A | 106.60 (10) | O21H—C2H—C3H | 111.85 (18) |
O4A—P1A—O3A | 111.44 (9) | O22H—C2H—C3H | 105.67 (18) |
O1A—P1A—O3A | 100.36 (10) | C1H—C2H—C3H | 109.5 (2) |
C1A—O1A—P1A | 113.98 (13) | O3H—C3H—C2H | 109.23 (18) |
C2A—O21A—C4A | 114.83 (17) | O3H—C3H—H3H1 | 109.8 |
C2A—O22A—C5A | 114.12 (17) | C2H—C3H—H3H1 | 109.8 |
C3A—O3A—P1A | 114.35 (15) | O3H—C3H—H3H2 | 109.8 |
O1A—C1A—C2A | 109.69 (16) | C2H—C3H—H3H2 | 109.8 |
O1A—C1A—H1A1 | 109.7 | H3H1—C3H—H3H2 | 108.3 |
C2A—C1A—H1A1 | 109.7 | O21H—C4H—H4H1 | 109.5 |
O1A—C1A—H1A2 | 109.7 | O21H—C4H—H4H2 | 109.5 |
C2A—C1A—H1A2 | 109.7 | H4H1—C4H—H4H2 | 109.5 |
H1A1—C1A—H1A2 | 108.2 | O21H—C4H—H4H3 | 109.5 |
O21A—C2A—O22A | 111.63 (19) | H4H1—C4H—H4H3 | 109.5 |
O21A—C2A—C1A | 107.79 (18) | H4H2—C4H—H4H3 | 109.5 |
O22A—C2A—C1A | 111.10 (17) | O22H—C5H—H5H1 | 109.5 |
O21A—C2A—C3A | 111.50 (18) | O22H—C5H—H5H2 | 109.5 |
O22A—C2A—C3A | 105.38 (19) | H5H1—C5H—H5H2 | 109.5 |
C1A—C2A—C3A | 109.5 (2) | O22H—C5H—H5H3 | 109.5 |
O3A—C3A—C2A | 108.93 (18) | H5H1—C5H—H5H3 | 109.5 |
O3A—C3A—H3A1 | 109.9 | H5H2—C5H—H5H3 | 109.5 |
C2A—C3A—H3A1 | 109.9 | O5I—P1I—O4I | 118.82 (11) |
O3A—C3A—H3A2 | 109.9 | O5I—P1I—O1I | 106.73 (11) |
C2A—C3A—H3A2 | 109.9 | O4I—P1I—O1I | 110.04 (12) |
H3A1—C3A—H3A2 | 108.3 | O5I—P1I—O3I | 107.71 (11) |
O21A—C4A—H4A1 | 109.5 | O4I—P1I—O3I | 110.07 (10) |
O21A—C4A—H4A2 | 109.5 | O1I—P1I—O3I | 102.12 (10) |
H4A1—C4A—H4A2 | 109.5 | C1I—O1I—P1I | 117.23 (14) |
O21A—C4A—H4A3 | 109.5 | C2I—O21I—C4I | 114.91 (18) |
H4A1—C4A—H4A3 | 109.5 | C2I—O22I—C5I | 116.05 (19) |
H4A2—C4A—H4A3 | 109.5 | C3I—O3I—P1I | 117.02 (15) |
O22A—C5A—H5A1 | 109.5 | O1I—C1I—C2I | 110.56 (18) |
O22A—C5A—H5A2 | 109.5 | O1I—C1I—H1I1 | 109.5 |
H5A1—C5A—H5A2 | 109.5 | C2I—C1I—H1I1 | 109.5 |
O22A—C5A—H5A3 | 109.5 | O1I—C1I—H1I2 | 109.5 |
H5A1—C5A—H5A3 | 109.5 | C2I—C1I—H1I2 | 109.5 |
H5A2—C5A—H5A3 | 109.5 | H1I1—C1I—H1I2 | 108.1 |
O5B—P1B—O4B | 118.20 (10) | O22I—C2I—O21I | 113.1 (2) |
O5B—P1B—O1B | 112.23 (10) | O22I—C2I—C1I | 114.24 (19) |
O4B—P1B—O1B | 106.58 (10) | O21I—C2I—C1I | 103.36 (19) |
O5B—P1B—O3B | 106.18 (9) | O22I—C2I—C3I | 104.7 (2) |
O4B—P1B—O3B | 111.59 (10) | O21I—C2I—C3I | 111.66 (19) |
O1B—P1B—O3B | 100.72 (9) | C1I—C2I—C3I | 110.0 (2) |
C1B—O1B—P1B | 114.13 (14) | O3I—C3I—C2I | 109.92 (19) |
C2B—O21B—C4B | 114.09 (18) | O3I—C3I—H3I1 | 109.7 |
C2B—O22B—C5B | 113.91 (19) | C2I—C3I—H3I1 | 109.7 |
C3B—O3B—P1B | 114.97 (15) | O3I—C3I—H3I2 | 109.7 |
O1B—C1B—C2B | 110.41 (19) | C2I—C3I—H3I2 | 109.7 |
O1B—C1B—H1B1 | 109.6 | H3I1—C3I—H3I2 | 108.2 |
C2B—C1B—H1B1 | 109.6 | O21I—C4I—H4I1 | 109.5 |
O1B—C1B—H1B2 | 109.6 | O21I—C4I—H4I2 | 109.5 |
C2B—C1B—H1B2 | 109.6 | H4I1—C4I—H4I2 | 109.5 |
H1B1—C1B—H1B2 | 108.1 | O21I—C4I—H4I3 | 109.5 |
O21B—C2B—O22B | 111.79 (19) | H4I1—C4I—H4I3 | 109.5 |
O21B—C2B—C3B | 111.5 (2) | H4I2—C4I—H4I3 | 109.5 |
O22B—C2B—C3B | 105.9 (2) | O22I—C5I—H5I1 | 109.5 |
O21B—C2B—C1B | 106.84 (19) | O22I—C5I—H5I2 | 109.5 |
O22B—C2B—C1B | 111.18 (19) | H5I1—C5I—H5I2 | 109.5 |
C3B—C2B—C1B | 109.7 (2) | O22I—C5I—H5I3 | 109.5 |
O3B—C3B—C2B | 109.73 (19) | H5I1—C5I—H5I3 | 109.5 |
O3B—C3B—H3B1 | 109.7 | H5I2—C5I—H5I3 | 109.5 |
C2B—C3B—H3B1 | 109.7 | O50I—P10I—O40I | 119.2 (3) |
O3B—C3B—H3B2 | 109.7 | O50I—P10I—O10I | 106.9 (3) |
C2B—C3B—H3B2 | 109.7 | O40I—P10I—O10I | 110.2 (3) |
H3B1—C3B—H3B2 | 108.2 | O50I—P10I—O30I | 107.6 (3) |
O21B—C4B—H4B1 | 109.5 | O40I—P10I—O30I | 110.2 (3) |
O21B—C4B—H4B2 | 109.5 | O10I—P10I—O30I | 101.2 (2) |
H4B1—C4B—H4B2 | 109.5 | C10I—O10I—P10I | 116.7 (3) |
O21B—C4B—H4B3 | 109.5 | C20I—O23I—C40I | 114.7 (4) |
H4B1—C4B—H4B3 | 109.5 | C20I—O24I—C50I | 115.6 (4) |
H4B2—C4B—H4B3 | 109.5 | C30I—O30I—P10I | 116.7 (3) |
O22B—C5B—H5B1 | 109.5 | O10I—C10I—C20I | 111.4 (3) |
O22B—C5B—H5B2 | 109.5 | O10I—C10I—H10C | 109.3 |
H5B1—C5B—H5B2 | 109.5 | C20I—C10I—H10C | 109.3 |
O22B—C5B—H5B3 | 109.5 | O10I—C10I—H10D | 109.3 |
H5B1—C5B—H5B3 | 109.5 | C20I—C10I—H10D | 109.3 |
H5B2—C5B—H5B3 | 109.5 | H10C—C10I—H10D | 108.0 |
O4C—P1C—O5C | 118.48 (11) | O24I—C20I—O23I | 112.3 (3) |
O4C—P1C—O1C | 106.17 (10) | O24I—C20I—C10I | 114.1 (3) |
O5C—P1C—O1C | 112.33 (10) | O23I—C20I—C10I | 103.4 (3) |
O4C—P1C—O3C | 111.46 (9) | O24I—C20I—C30I | 104.8 (3) |
O5C—P1C—O3C | 106.29 (10) | O23I—C20I—C30I | 111.4 (3) |
O1C—P1C—O3C | 100.73 (10) | C10I—C20I—C30I | 111.1 (3) |
C1C—O1C—P1C | 113.59 (13) | O30I—C30I—C20I | 110.9 (3) |
C2C—O21C—C4C | 114.20 (17) | O30I—C30I—H30C | 109.5 |
C2C—O22C—C5C | 114.02 (18) | C20I—C30I—H30C | 109.5 |
C3C—O3C—P1C | 114.64 (15) | O30I—C30I—H30D | 109.5 |
O1C—C1C—C2C | 109.53 (16) | C20I—C30I—H30D | 109.5 |
O1C—C1C—H1C1 | 109.8 | H30C—C30I—H30D | 108.0 |
C2C—C1C—H1C1 | 109.8 | O23I—C40I—H40D | 109.5 |
O1C—C1C—H1C2 | 109.8 | O23I—C40I—H40E | 109.5 |
C2C—C1C—H1C2 | 109.8 | H40D—C40I—H40E | 109.5 |
H1C1—C1C—H1C2 | 108.2 | O23I—C40I—H40F | 109.5 |
O21C—C2C—O22C | 112.03 (19) | H40D—C40I—H40F | 109.5 |
O21C—C2C—C3C | 111.10 (18) | H40E—C40I—H40F | 109.5 |
O22C—C2C—C3C | 105.71 (19) | O24I—C50I—H50D | 109.5 |
O21C—C2C—C1C | 107.18 (18) | O24I—C50I—H50E | 109.5 |
O22C—C2C—C1C | 111.11 (17) | H50D—C50I—H50E | 109.5 |
C3C—C2C—C1C | 109.7 (2) | O24I—C50I—H50F | 109.5 |
O3C—C3C—C2C | 109.34 (18) | H50D—C50I—H50F | 109.5 |
O3C—C3C—H3C1 | 109.8 | H50E—C50I—H50F | 109.5 |
C2C—C3C—H3C1 | 109.8 | O5J—P1J—O4J | 118.38 (11) |
O3C—C3C—H3C2 | 109.8 | O5J—P1J—O3J | 106.85 (10) |
C2C—C3C—H3C2 | 109.8 | O4J—P1J—O3J | 111.45 (9) |
H3C1—C3C—H3C2 | 108.3 | O5J—P1J—O1J | 111.90 (10) |
O21C—C4C—H4C1 | 109.5 | O4J—P1J—O1J | 106.36 (10) |
O21C—C4C—H4C2 | 109.5 | O3J—P1J—O1J | 100.49 (10) |
H4C1—C4C—H4C2 | 109.5 | C1J—O1J—P1J | 114.34 (14) |
O21C—C4C—H4C3 | 109.5 | C2J—O21J—C4J | 114.69 (18) |
H4C1—C4C—H4C3 | 109.5 | C2J—O22J—C5J | 114.55 (18) |
H4C2—C4C—H4C3 | 109.5 | C3J—O3J—P1J | 114.61 (14) |
O22C—C5C—H5C1 | 109.5 | O1J—C1J—C2J | 110.02 (17) |
O22C—C5C—H5C2 | 109.5 | O1J—C1J—H1J1 | 109.7 |
H5C1—C5C—H5C2 | 109.5 | C2J—C1J—H1J1 | 109.7 |
O22C—C5C—H5C3 | 109.5 | O1J—C1J—H1J2 | 109.7 |
H5C1—C5C—H5C3 | 109.5 | C2J—C1J—H1J2 | 109.7 |
H5C2—C5C—H5C3 | 109.5 | H1J1—C1J—H1J2 | 108.2 |
O5D—P1D—O4D | 118.34 (11) | O21J—C2J—O22J | 111.2 (2) |
O5D—P1D—O1D | 111.86 (10) | O21J—C2J—C1J | 106.78 (19) |
O4D—P1D—O1D | 106.86 (10) | O22J—C2J—C1J | 111.56 (17) |
O5D—P1D—O3D | 106.92 (9) | O21J—C2J—C3J | 112.17 (18) |
O4D—P1D—O3D | 111.02 (10) | O22J—C2J—C3J | 105.60 (19) |
O1D—P1D—O3D | 100.40 (10) | C1J—C2J—C3J | 109.6 (2) |
C1D—O1D—P1D | 113.87 (14) | O3J—C3J—C2J | 109.41 (18) |
C2D—O21D—C4D | 114.89 (18) | O3J—C3J—H3J1 | 109.8 |
C2D—O22D—C5D | 114.37 (18) | C2J—C3J—H3J1 | 109.8 |
C3D—O3D—P1D | 114.25 (15) | O3J—C3J—H3J2 | 109.8 |
O1D—C1D—C2D | 109.61 (18) | C2J—C3J—H3J2 | 109.8 |
O1D—C1D—H1D1 | 109.7 | H3J1—C3J—H3J2 | 108.2 |
C2D—C1D—H1D1 | 109.7 | O21J—C4J—H4J1 | 109.5 |
O1D—C1D—H1D2 | 109.7 | O21J—C4J—H4J2 | 109.5 |
C2D—C1D—H1D2 | 109.7 | H4J1—C4J—H4J2 | 109.5 |
H1D1—C1D—H1D2 | 108.2 | O21J—C4J—H4J3 | 109.5 |
O21D—C2D—O22D | 111.69 (19) | H4J1—C4J—H4J3 | 109.5 |
O21D—C2D—C1D | 107.24 (19) | H4J2—C4J—H4J3 | 109.5 |
O22D—C2D—C1D | 110.94 (18) | O22J—C5J—H5J1 | 109.5 |
O21D—C2D—C3D | 111.41 (19) | O22J—C5J—H5J2 | 109.5 |
O22D—C2D—C3D | 106.10 (19) | H5J1—C5J—H5J2 | 109.5 |
C1D—C2D—C3D | 109.50 (19) | O22J—C5J—H5J3 | 109.5 |
O3D—C3D—C2D | 109.47 (18) | H5J1—C5J—H5J3 | 109.5 |
O3D—C3D—H3D1 | 109.8 | H5J2—C5J—H5J3 | 109.5 |
C2D—C3D—H3D1 | 109.8 | O5K—P1K—O4K | 118.43 (11) |
O3D—C3D—H3D2 | 109.8 | O5K—P1K—O1K | 112.00 (10) |
C2D—C3D—H3D2 | 109.8 | O4K—P1K—O1K | 106.11 (10) |
H3D1—C3D—H3D2 | 108.2 | O5K—P1K—O3K | 106.93 (9) |
O21D—C4D—H4D1 | 109.5 | O4K—P1K—O3K | 111.49 (9) |
O21D—C4D—H4D2 | 109.5 | O1K—P1K—O3K | 100.46 (10) |
H4D1—C4D—H4D2 | 109.5 | C1K—O1K—P1K | 113.93 (13) |
O21D—C4D—H4D3 | 109.5 | C2K—O21K—C4K | 114.34 (18) |
H4D1—C4D—H4D3 | 109.5 | C2K—O22K—C5K | 114.59 (18) |
H4D2—C4D—H4D3 | 109.5 | C3K—O3K—P1K | 114.61 (15) |
O22D—C5D—H5D1 | 109.5 | O1K—C1K—C2K | 109.20 (17) |
O22D—C5D—H5D2 | 109.5 | O1K—C1K—H1K1 | 109.8 |
H5D1—C5D—H5D2 | 109.5 | C2K—C1K—H1K1 | 109.8 |
O22D—C5D—H5D3 | 109.5 | O1K—C1K—H1K2 | 109.8 |
H5D1—C5D—H5D3 | 109.5 | C2K—C1K—H1K2 | 109.8 |
H5D2—C5D—H5D3 | 109.5 | H1K1—C1K—H1K2 | 108.3 |
O4E—P1E—O5E | 118.35 (11) | O21K—C2K—O22K | 111.13 (19) |
O4E—P1E—O1E | 111.28 (11) | O21K—C2K—C1K | 106.94 (19) |
O5E—P1E—O1E | 106.70 (11) | O22K—C2K—C1K | 111.69 (18) |
O4E—P1E—O3E | 110.07 (10) | O21K—C2K—C3K | 111.79 (19) |
O5E—P1E—O3E | 107.06 (10) | O22K—C2K—C3K | 105.42 (19) |
O1E—P1E—O3E | 102.07 (10) | C1K—C2K—C3K | 109.95 (19) |
C1E—O1E—P1E | 117.21 (13) | O3K—C3K—C2K | 109.07 (18) |
C2E—O21E—C4E | 115.10 (18) | O3K—C3K—H3K1 | 109.9 |
C2E—O22E—C5E | 115.99 (17) | C2K—C3K—H3K1 | 109.9 |
C3E—O3E—P1E | 117.23 (15) | O3K—C3K—H3K2 | 109.9 |
O1E—C1E—C2E | 111.56 (17) | C2K—C3K—H3K2 | 109.9 |
O1E—C1E—H1E1 | 109.3 | H3K1—C3K—H3K2 | 108.3 |
C2E—C1E—H1E1 | 109.3 | O21K—C4K—H4K1 | 109.5 |
O1E—C1E—H1E2 | 109.3 | O21K—C4K—H4K2 | 109.5 |
C2E—C1E—H1E2 | 109.3 | H4K1—C4K—H4K2 | 109.5 |
H1E1—C1E—H1E2 | 108.0 | O21K—C4K—H4K3 | 109.5 |
O22E—C2E—O21E | 112.9 (2) | H4K1—C4K—H4K3 | 109.5 |
O22E—C2E—C1E | 114.19 (17) | H4K2—C4K—H4K3 | 109.5 |
O21E—C2E—C1E | 103.61 (18) | O22K—C5K—H5K1 | 109.5 |
O22E—C2E—C3E | 104.68 (19) | O22K—C5K—H5K2 | 109.5 |
O21E—C2E—C3E | 111.67 (18) | H5K1—C5K—H5K2 | 109.5 |
C1E—C2E—C3E | 110.0 (2) | O22K—C5K—H5K3 | 109.5 |
O3E—C3E—C2E | 110.71 (19) | H5K1—C5K—H5K3 | 109.5 |
O3E—C3E—H3E1 | 109.5 | H5K2—C5K—H5K3 | 109.5 |
C2E—C3E—H3E1 | 109.5 | O5L—P1L—O4L | 118.70 (12) |
O3E—C3E—H3E2 | 109.5 | O5L—P1L—O1L | 106.23 (10) |
C2E—C3E—H3E2 | 109.5 | O4L—P1L—O1L | 110.96 (11) |
H3E1—C3E—H3E2 | 108.1 | O5L—P1L—O3L | 107.78 (10) |
O21E—C4E—H4E1 | 109.5 | O4L—P1L—O3L | 109.92 (10) |
O21E—C4E—H4E2 | 109.5 | O1L—P1L—O3L | 101.87 (10) |
H4E1—C4E—H4E2 | 109.5 | C1L—O1L—P1L | 118.70 (13) |
O21E—C4E—H4E3 | 109.5 | C2L—O21L—C4L | 114.74 (18) |
H4E1—C4E—H4E3 | 109.5 | C2L—O22L—C5L | 115.94 (18) |
H4E2—C4E—H4E3 | 109.5 | C3L—O3L—P1L | 117.21 (15) |
O22E—C5E—H5E1 | 109.5 | O1L—C1L—C2L | 111.61 (18) |
O22E—C5E—H5E2 | 109.5 | O1L—C1L—H1L1 | 109.3 |
H5E1—C5E—H5E2 | 109.5 | C2L—C1L—H1L1 | 109.3 |
O22E—C5E—H5E3 | 109.5 | O1L—C1L—H1L2 | 109.3 |
H5E1—C5E—H5E3 | 109.5 | C2L—C1L—H1L2 | 109.3 |
H5E2—C5E—H5E3 | 109.5 | H1L1—C1L—H1L2 | 108.0 |
O40E—P10E—O50E | 118.8 (3) | O22L—C2L—O21L | 113.2 (2) |
O40E—P10E—O10E | 111.4 (3) | O22L—C2L—C3L | 104.62 (19) |
O50E—P10E—O10E | 106.7 (3) | O21L—C2L—C3L | 112.67 (18) |
O40E—P10E—O30E | 110.2 (3) | O22L—C2L—C1L | 115.00 (18) |
O50E—P10E—O30E | 107.0 (3) | O21L—C2L—C1L | 102.42 (18) |
O10E—P10E—O30E | 101.1 (2) | C3L—C2L—C1L | 109.1 (2) |
C10E—O10E—P10E | 116.2 (3) | O3L—C3L—C2L | 110.33 (18) |
C20E—O23E—C40E | 115.1 (4) | O3L—C3L—H3L1 | 109.6 |
C20E—O24E—C50E | 116.1 (4) | C2L—C3L—H3L1 | 109.6 |
C30E—O30E—P10E | 116.9 (3) | O3L—C3L—H3L2 | 109.6 |
O10E—C10E—C20E | 111.8 (3) | C2L—C3L—H3L2 | 109.6 |
O10E—C10E—H10A | 109.3 | H3L1—C3L—H3L2 | 108.1 |
C20E—C10E—H10A | 109.3 | O21L—C4L—H4L1 | 109.5 |
O10E—C10E—H10B | 109.3 | O21L—C4L—H4L2 | 109.5 |
C20E—C10E—H10B | 109.3 | H4L1—C4L—H4L2 | 109.5 |
H10A—C10E—H10B | 107.9 | O21L—C4L—H4L3 | 109.5 |
O24E—C20E—O23E | 112.6 (3) | H4L1—C4L—H4L3 | 109.5 |
O24E—C20E—C10E | 114.2 (3) | H4L2—C4L—H4L3 | 109.5 |
O23E—C20E—C10E | 103.5 (3) | O22L—C5L—H5L1 | 109.5 |
O24E—C20E—C30E | 104.6 (3) | O22L—C5L—H5L2 | 109.5 |
O23E—C20E—C30E | 111.5 (3) | H5L1—C5L—H5L2 | 109.5 |
C10E—C20E—C30E | 110.6 (3) | O22L—C5L—H5L3 | 109.5 |
O30E—C30E—C20E | 111.5 (3) | H5L1—C5L—H5L3 | 109.5 |
O30E—C30E—H30A | 109.3 | H5L2—C5L—H5L3 | 109.5 |
C20E—C30E—H30A | 109.3 | O50L—P10L—O40L | 118.7 (3) |
O30E—C30E—H30B | 109.3 | O50L—P10L—O10L | 106.2 (3) |
C20E—C30E—H30B | 109.3 | O40L—P10L—O10L | 111.0 (3) |
H30A—C30E—H30B | 108.0 | O50L—P10L—O30L | 108.0 (3) |
O23E—C40E—H40A | 109.5 | O40L—P10L—O30L | 109.9 (3) |
O23E—C40E—H40B | 109.5 | O10L—P10L—O30L | 101.6 (2) |
H40A—C40E—H40B | 109.5 | C10L—O10L—P10L | 119.0 (4) |
O23E—C40E—H40C | 109.5 | C20L—O23L—C40L | 114.7 (4) |
H40A—C40E—H40C | 109.5 | C20L—O24L—C50L | 116.2 (4) |
H40B—C40E—H40C | 109.5 | C30L—O30L—P10L | 116.8 (3) |
O24E—C50E—H50A | 109.5 | O10L—C10L—C20L | 112.9 (4) |
O24E—C50E—H50B | 109.5 | O10L—C10L—H10E | 109.0 |
H50A—C50E—H50B | 109.5 | C20L—C10L—H10E | 109.0 |
O24E—C50E—H50C | 109.5 | O10L—C10L—H10F | 109.0 |
H50A—C50E—H50C | 109.5 | C20L—C10L—H10F | 109.0 |
H50B—C50E—H50C | 109.5 | H10E—C10L—H10F | 107.8 |
O5F—P1F—O4F | 118.88 (11) | O24L—C20L—O23L | 112.9 (3) |
O5F—P1F—O3F | 107.10 (9) | O24L—C20L—C30L | 104.6 (3) |
O4F—P1F—O3F | 109.86 (9) | O23L—C20L—C30L | 112.3 (3) |
O5F—P1F—O1F | 106.64 (10) | O24L—C20L—C10L | 115.6 (3) |
O4F—P1F—O1F | 110.75 (10) | O23L—C20L—C10L | 102.1 (3) |
O3F—P1F—O1F | 102.26 (10) | C30L—C20L—C10L | 109.6 (3) |
C1F—O1F—P1F | 117.59 (13) | O30L—C30L—C20L | 110.6 (3) |
C2F—O21F—C4F | 114.43 (17) | O30L—C30L—H30E | 109.5 |
C2F—O22F—C5F | 116.31 (18) | C20L—C30L—H30E | 109.5 |
C3F—O3F—P1F | 115.93 (15) | O30L—C30L—H30F | 109.5 |
O1F—C1F—C2F | 111.94 (18) | C20L—C30L—H30F | 109.5 |
O1F—C1F—H1F1 | 109.2 | H30E—C30L—H30F | 108.1 |
C2F—C1F—H1F1 | 109.2 | O23L—C40L—H40G | 109.5 |
O1F—C1F—H1F2 | 109.2 | O23L—C40L—H40H | 109.5 |
C2F—C1F—H1F2 | 109.2 | H40G—C40L—H40H | 109.5 |
H1F1—C1F—H1F2 | 107.9 | O23L—C40L—H40I | 109.5 |
O22F—C2F—O21F | 112.75 (19) | H40G—C40L—H40I | 109.5 |
O22F—C2F—C3F | 105.80 (19) | H40H—C40L—H40I | 109.5 |
O21F—C2F—C3F | 112.2 (2) | O24L—C50L—H50G | 109.5 |
O22F—C2F—C1F | 113.92 (18) | O24L—C50L—H50H | 109.5 |
O21F—C2F—C1F | 102.73 (18) | H50G—C50L—H50H | 109.5 |
C3F—C2F—C1F | 109.6 (2) | O24L—C50L—H50I | 109.5 |
O3F—C3F—C2F | 110.75 (19) | H50G—C50L—H50I | 109.5 |
O3F—C3F—H3F1 | 109.5 | H50H—C50L—H50I | 109.5 |
C2F—C3F—H3F1 | 109.5 | H1N—N1—H2N | 110.2 |
O3F—C3F—H3F2 | 109.5 | H1N—N1—H3N | 106.7 |
C2F—C3F—H3F2 | 109.5 | H2N—N1—H3N | 114.3 |
H3F1—C3F—H3F2 | 108.1 | H1N—N1—H4N | 106.2 |
O21F—C4F—H4F1 | 109.5 | H2N—N1—H4N | 114.7 |
O21F—C4F—H4F2 | 109.5 | H3N—N1—H4N | 103.9 |
H4F1—C4F—H4F2 | 109.5 | H5N—N2—H6N | 104.4 |
O21F—C4F—H4F3 | 109.5 | H5N—N2—H7N | 103.0 |
H4F1—C4F—H4F3 | 109.5 | H6N—N2—H7N | 112.0 |
H4F2—C4F—H4F3 | 109.5 | H5N—N2—H8N | 118.7 |
O22F—C5F—H5F1 | 109.5 | H6N—N2—H8N | 105.7 |
O22F—C5F—H5F2 | 109.5 | H7N—N2—H8N | 112.8 |
H5F1—C5F—H5F2 | 109.5 | H9N—N3—H10N | 107.3 |
O22F—C5F—H5F3 | 109.5 | H9N—N3—H11N | 108.1 |
H5F1—C5F—H5F3 | 109.5 | H10N—N3—H11N | 104.2 |
H5F2—C5F—H5F3 | 109.5 | H9N—N3—H12N | 112.9 |
O4G—P1G—O5G | 118.47 (10) | H10N—N3—H12N | 114.7 |
O4G—P1G—O1G | 106.67 (10) | H11N—N3—H12N | 109.0 |
O5G—P1G—O1G | 112.01 (10) | H13N—N4—H14N | 112.2 |
O4G—P1G—O3G | 111.67 (10) | H13N—N4—H15N | 105.4 |
O5G—P1G—O3G | 106.32 (9) | H14N—N4—H15N | 105.4 |
O1G—P1G—O3G | 100.24 (9) | H13N—N4—H16N | 112.2 |
C1G—O1G—P1G | 114.11 (13) | H14N—N4—H16N | 103.5 |
C2G—O21G—C4G | 114.05 (18) | H15N—N4—H16N | 118.1 |
C2G—O22G—C5G | 114.01 (17) | H17N—N5—H18N | 108.6 |
C3G—O3G—P1G | 115.05 (14) | H17N—N5—H19N | 109.9 |
O1G—C1G—C2G | 110.13 (18) | H18N—N5—H19N | 110.1 |
O1G—C1G—H1G1 | 109.6 | H17N—N5—H20N | 109.1 |
C2G—C1G—H1G1 | 109.6 | H18N—N5—H20N | 107.0 |
O1G—C1G—H1G2 | 109.6 | H19N—N5—H20N | 112.1 |
C2G—C1G—H1G2 | 109.6 | H21N—N6—H22N | 104.5 |
H1G1—C1G—H1G2 | 108.1 | H21N—N6—H23N | 102.0 |
O21G—C2G—O22G | 111.26 (18) | H22N—N6—H23N | 116.5 |
O21G—C2G—C3G | 111.88 (19) | H21N—N6—H24N | 118.7 |
O22G—C2G—C3G | 106.00 (18) | H22N—N6—H24N | 110.3 |
O21G—C2G—C1G | 107.50 (18) | H23N—N6—H24N | 105.2 |
O22G—C2G—C1G | 110.58 (18) | H25N—N7—H26N | 105.9 |
C3G—C2G—C1G | 109.66 (19) | H25N—N7—H27N | 114.4 |
O3G—C3G—C2G | 109.17 (18) | H26N—N7—H27N | 108.9 |
O3G—C3G—H3G1 | 109.8 | H25N—N7—H28N | 108.4 |
C2G—C3G—H3G1 | 109.8 | H26N—N7—H28N | 112.9 |
O3G—C3G—H3G2 | 109.8 | H27N—N7—H28N | 106.6 |
C2G—C3G—H3G2 | 109.8 | H29N—N8—H30N | 112.7 |
H3G1—C3G—H3G2 | 108.3 | H29N—N8—H31N | 106.9 |
O21G—C4G—H4G1 | 109.5 | H30N—N8—H31N | 111.5 |
O21G—C4G—H4G2 | 109.5 | H29N—N8—H32N | 107.8 |
H4G1—C4G—H4G2 | 109.5 | H30N—N8—H32N | 109.3 |
O21G—C4G—H4G3 | 109.5 | H31N—N8—H32N | 108.4 |
H4G1—C4G—H4G3 | 109.5 | H33N—N9—H34N | 110.4 |
H4G2—C4G—H4G3 | 109.5 | H33N—N9—H35N | 109.8 |
O22G—C5G—H5G1 | 109.5 | H34N—N9—H35N | 104.3 |
O22G—C5G—H5G2 | 109.5 | H33N—N9—H36N | 106.3 |
H5G1—C5G—H5G2 | 109.5 | H34N—N9—H36N | 113.5 |
O22G—C5G—H5G3 | 109.5 | H35N—N9—H36N | 112.7 |
H5G1—C5G—H5G3 | 109.5 | H37N—N10—H38N | 104.0 |
H5G2—C5G—H5G3 | 109.5 | H37N—N10—H39N | 114.6 |
O4H—P1H—O5H | 118.42 (11) | H38N—N10—H39N | 112.6 |
O4H—P1H—O3H | 111.61 (9) | H37N—N10—H40N | 105.7 |
O5H—P1H—O3H | 106.45 (10) | H38N—N10—H40N | 111.9 |
O4H—P1H—O1H | 107.02 (10) | H39N—N10—H40N | 107.8 |
O5H—P1H—O1H | 111.72 (10) | H41N—N11—H42N | 111.4 |
O3H—P1H—O1H | 100.15 (10) | H41N—N11—H43N | 108.2 |
C1H—O1H—P1H | 114.09 (14) | H42N—N11—H43N | 108.3 |
C2H—O21H—C4H | 114.33 (17) | H41N—N11—H44N | 106.2 |
C2H—O22H—C5H | 113.58 (17) | H42N—N11—H44N | 109.5 |
C3H—O3H—P1H | 115.20 (14) | H43N—N11—H44N | 113.3 |
O1H—C1H—C2H | 111.00 (17) | H45N—N12—H46N | 106.2 |
O1H—C1H—H1H1 | 109.4 | H45N—N12—H47N | 113.3 |
C2H—C1H—H1H1 | 109.4 | H46N—N12—H47N | 115.0 |
O1H—C1H—H1H2 | 109.4 | H45N—N12—H48N | 102.3 |
C2H—C1H—H1H2 | 109.4 | H46N—N12—H48N | 111.7 |
H1H1—C1H—H1H2 | 108.0 | H47N—N12—H48N | 107.6 |
O5A—P1A—O1A—C1A | 77.31 (16) | C5G—O22G—C2G—O21G | 55.5 (2) |
O4A—P1A—O1A—C1A | −151.74 (13) | C5G—O22G—C2G—C3G | 177.37 (16) |
O3A—P1A—O1A—C1A | −35.62 (15) | C5G—O22G—C2G—C1G | −63.8 (2) |
O5A—P1A—O3A—C3A | −151.84 (16) | O1G—C1G—C2G—O21G | 89.8 (2) |
O4A—P1A—O3A—C3A | 77.65 (18) | O1G—C1G—C2G—O22G | −148.55 (18) |
O1A—P1A—O3A—C3A | −34.51 (16) | O1G—C1G—C2G—C3G | −32.0 (2) |
P1A—O1A—C1A—C2A | 72.02 (19) | P1G—O3G—C3G—C2G | 71.4 (2) |
C4A—O21A—C2A—O22A | 64.1 (2) | O21G—C2G—C3G—O3G | −152.83 (17) |
C4A—O21A—C2A—C1A | −173.60 (18) | O22G—C2G—C3G—O3G | 85.7 (2) |
C4A—O21A—C2A—C3A | −53.4 (2) | C1G—C2G—C3G—O3G | −33.6 (2) |
C5A—O22A—C2A—O21A | 59.4 (2) | O4H—P1H—O1H—C1H | 150.76 (14) |
C5A—O22A—C2A—C1A | −61.0 (2) | O5H—P1H—O1H—C1H | −78.12 (16) |
C5A—O22A—C2A—C3A | −179.46 (18) | O3H—P1H—O1H—C1H | 34.27 (15) |
O1A—C1A—C2A—O21A | 89.0 (2) | O4H—P1H—O3H—C3H | −78.67 (18) |
O1A—C1A—C2A—O22A | −148.37 (18) | O5H—P1H—O3H—C3H | 150.74 (16) |
O1A—C1A—C2A—C3A | −32.4 (2) | O1H—P1H—O3H—C3H | 34.33 (17) |
P1A—O3A—C3A—C2A | 72.0 (2) | P1H—O1H—C1H—C2H | −71.0 (2) |
O21A—C2A—C3A—O3A | −153.16 (17) | C4H—O21H—C2H—O22H | −59.0 (2) |
O22A—C2A—C3A—O3A | 85.6 (2) | C4H—O21H—C2H—C1H | 179.65 (18) |
C1A—C2A—C3A—O3A | −34.0 (2) | C4H—O21H—C2H—C3H | 59.1 (2) |
O5B—P1B—O1B—C1B | −74.97 (16) | C5H—O22H—C2H—O21H | −55.2 (2) |
O4B—P1B—O1B—C1B | 154.17 (14) | C5H—O22H—C2H—C1H | 64.8 (2) |
O3B—P1B—O1B—C1B | 37.61 (16) | C5H—O22H—C2H—C3H | −176.92 (19) |
O5B—P1B—O3B—C3B | 148.13 (17) | O1H—C1H—C2H—O21H | −89.6 (2) |
O4B—P1B—O3B—C3B | −81.78 (19) | O1H—C1H—C2H—O22H | 148.30 (18) |
O1B—P1B—O3B—C3B | 31.00 (18) | O1H—C1H—C2H—C3H | 32.4 (2) |
P1B—O1B—C1B—C2B | −71.2 (2) | P1H—O3H—C3H—C2H | −71.2 (2) |
C4B—O21B—C2B—O22B | −59.5 (3) | O21H—C2H—C3H—O3H | 152.78 (17) |
C4B—O21B—C2B—C3B | 58.9 (3) | O22H—C2H—C3H—O3H | −85.8 (2) |
C4B—O21B—C2B—C1B | 178.66 (19) | C1H—C2H—C3H—O3H | 33.1 (2) |
C5B—O22B—C2B—O21B | −56.7 (3) | O5I—P1I—O1I—C1I | 163.79 (15) |
C5B—O22B—C2B—C3B | −178.29 (18) | O4I—P1I—O1I—C1I | −66.01 (17) |
C5B—O22B—C2B—C1B | 62.7 (3) | O3I—P1I—O1I—C1I | 50.87 (17) |
O1B—C1B—C2B—O21B | −90.9 (2) | O5I—P1I—O3I—C3I | −164.12 (19) |
O1B—C1B—C2B—O22B | 146.8 (2) | O4I—P1I—O3I—C3I | 64.9 (2) |
O1B—C1B—C2B—C3B | 30.1 (3) | O1I—P1I—O3I—C3I | −51.9 (2) |
P1B—O3B—C3B—C2B | −69.9 (2) | P1I—O1I—C1I—C2I | −57.5 (2) |
O21B—C2B—C3B—O3B | 153.47 (17) | C5I—O22I—C2I—O21I | 55.9 (2) |
O22B—C2B—C3B—O3B | −84.7 (2) | C5I—O22I—C2I—C1I | −62.0 (3) |
C1B—C2B—C3B—O3B | 35.3 (3) | C5I—O22I—C2I—C3I | 177.65 (17) |
O4C—P1C—O1C—C1C | −154.18 (13) | C4I—O21I—C2I—O22I | 53.8 (3) |
O5C—P1C—O1C—C1C | 74.83 (15) | C4I—O21I—C2I—C1I | 177.8 (2) |
O3C—P1C—O1C—C1C | −37.91 (14) | C4I—O21I—C2I—C3I | −63.9 (3) |
O4C—P1C—O3C—C3C | 80.53 (18) | O1I—C1I—C2I—O22I | −60.2 (3) |
O5C—P1C—O3C—C3C | −149.03 (16) | O1I—C1I—C2I—O21I | 176.48 (19) |
O1C—P1C—O3C—C3C | −31.75 (16) | O1I—C1I—C2I—C3I | 57.1 (2) |
P1C—O1C—C1C—C2C | 72.06 (19) | P1I—O3I—C3I—C2I | 59.2 (2) |
C4C—O21C—C2C—O22C | 59.6 (2) | O22I—C2I—C3I—O3I | 65.3 (2) |
C4C—O21C—C2C—C3C | −58.4 (2) | O21I—C2I—C3I—O3I | −172.03 (19) |
C4C—O21C—C2C—C1C | −178.29 (18) | C1I—C2I—C3I—O3I | −57.9 (3) |
C5C—O22C—C2C—O21C | 57.3 (2) | O50I—P10I—O10I—C10I | 79.4 (7) |
C5C—O22C—C2C—C3C | 178.44 (19) | O40I—P10I—O10I—C10I | −149.6 (7) |
C5C—O22C—C2C—C1C | −62.6 (2) | O30I—P10I—O10I—C10I | −33.0 (7) |
O1C—C1C—C2C—O21C | 89.8 (2) | O50I—P10I—O30I—C30I | −144.2 (7) |
O1C—C1C—C2C—O22C | −147.47 (18) | O40I—P10I—O30I—C30I | 84.4 (8) |
O1C—C1C—C2C—C3C | −30.9 (2) | O10I—P10I—O30I—C30I | −32.2 (7) |
P1C—O3C—C3C—C2C | 70.8 (2) | P10I—O10I—C10I—C20I | 65.9 (6) |
O21C—C2C—C3C—O3C | −153.58 (17) | C50I—O24I—C20I—O23I | 60.1 (12) |
O22C—C2C—C3C—O3C | 84.7 (2) | C50I—O24I—C20I—C10I | −57.2 (11) |
C1C—C2C—C3C—O3C | −35.2 (2) | C50I—O24I—C20I—C30I | −178.8 (11) |
O5D—P1D—O1D—C1D | −75.85 (15) | C40I—O23I—C20I—O24I | 59.9 (14) |
O4D—P1D—O1D—C1D | 153.15 (13) | C40I—O23I—C20I—C10I | −176.6 (14) |
O3D—P1D—O1D—C1D | 37.26 (15) | C40I—O23I—C20I—C30I | −57.3 (14) |
O5D—P1D—O3D—C3D | 149.19 (17) | O10I—C10I—C20I—O24I | −147.3 (7) |
O4D—P1D—O3D—C3D | −80.38 (19) | O10I—C10I—C20I—O23I | 90.3 (7) |
O1D—P1D—O3D—C3D | 32.35 (18) | O10I—C10I—C20I—C30I | −29.2 (7) |
P1D—O1D—C1D—C2D | −72.4 (2) | P10I—O30I—C30I—C20I | 66.8 (7) |
C4D—O21D—C2D—O22D | −65.0 (3) | O24I—C20I—C30I—O30I | 91.8 (7) |
C4D—O21D—C2D—C1D | 173.27 (18) | O23I—C20I—C30I—O30I | −146.6 (7) |
C4D—O21D—C2D—C3D | 53.5 (2) | C10I—C20I—C30I—O30I | −31.9 (7) |
C5D—O22D—C2D—O21D | −59.5 (2) | O5J—P1J—O1J—C1J | −78.25 (16) |
C5D—O22D—C2D—C1D | 60.0 (2) | O4J—P1J—O1J—C1J | 151.07 (14) |
C5D—O22D—C2D—C3D | 178.87 (17) | O3J—P1J—O1J—C1J | 34.84 (15) |
O1D—C1D—C2D—O21D | −89.7 (2) | O5J—P1J—O3J—C3J | 151.44 (16) |
O1D—C1D—C2D—O22D | 148.10 (19) | O4J—P1J—O3J—C3J | −77.82 (18) |
O1D—C1D—C2D—C3D | 31.3 (2) | O1J—P1J—O3J—C3J | 34.54 (16) |
P1D—O3D—C3D—C2D | −71.3 (2) | P1J—O1J—C1J—C2J | −71.3 (2) |
O21D—C2D—C3D—O3D | 153.51 (17) | C4J—O21J—C2J—O22J | −67.3 (2) |
O22D—C2D—C3D—O3D | −84.7 (2) | C4J—O21J—C2J—C1J | 170.78 (18) |
C1D—C2D—C3D—O3D | 35.1 (2) | C4J—O21J—C2J—C3J | 50.7 (3) |
O4E—P1E—O1E—C1E | −67.24 (18) | C5J—O22J—C2J—O21J | −59.6 (2) |
O5E—P1E—O1E—C1E | 162.30 (15) | C5J—O22J—C2J—C1J | 59.5 (3) |
O3E—P1E—O1E—C1E | 50.14 (16) | C5J—O22J—C2J—C3J | 178.51 (18) |
O4E—P1E—O3E—C3E | 67.1 (2) | O1J—C1J—C2J—O21J | −89.0 (2) |
O5E—P1E—O3E—C3E | −163.08 (18) | O1J—C1J—C2J—O22J | 149.31 (19) |
O1E—P1E—O3E—C3E | −51.19 (18) | O1J—C1J—C2J—C3J | 32.7 (2) |
P1E—O1E—C1E—C2E | −56.9 (2) | P1J—O3J—C3J—C2J | −71.1 (2) |
C5E—O22E—C2E—O21E | 54.4 (2) | O21J—C2J—C3J—O3J | 151.54 (18) |
C5E—O22E—C2E—C1E | −63.7 (3) | O22J—C2J—C3J—O3J | −87.2 (2) |
C5E—O22E—C2E—C3E | 176.04 (18) | C1J—C2J—C3J—O3J | 33.1 (2) |
C4E—O21E—C2E—O22E | 55.7 (3) | O5K—P1K—O1K—C1K | 77.44 (15) |
C4E—O21E—C2E—C1E | 179.73 (19) | O4K—P1K—O1K—C1K | −151.94 (13) |
C4E—O21E—C2E—C3E | −62.0 (3) | O3K—P1K—O1K—C1K | −35.76 (15) |
O1E—C1E—C2E—O22E | −61.2 (3) | O5K—P1K—O3K—C3K | −151.33 (17) |
O1E—C1E—C2E—O21E | 175.60 (17) | O4K—P1K—O3K—C3K | 77.78 (19) |
O1E—C1E—C2E—C3E | 56.1 (2) | O1K—P1K—O3K—C3K | −34.30 (18) |
P1E—O3E—C3E—C2E | 58.3 (2) | P1K—O1K—C1K—C2K | 72.04 (19) |
O22E—C2E—C3E—O3E | 66.5 (2) | C4K—O21K—C2K—O22K | 66.9 (3) |
O21E—C2E—C3E—O3E | −171.05 (19) | C4K—O21K—C2K—C1K | −170.95 (18) |
C1E—C2E—C3E—O3E | −56.6 (2) | C4K—O21K—C2K—C3K | −50.6 (2) |
O40E—P10E—O10E—C10E | −148.8 (9) | C5K—O22K—C2K—O21K | 59.7 (2) |
O50E—P10E—O10E—C10E | 80.0 (9) | C5K—O22K—C2K—C1K | −59.6 (3) |
O30E—P10E—O10E—C10E | −31.6 (9) | C5K—O22K—C2K—C3K | −179.00 (17) |
O40E—P10E—O30E—C30E | 84.8 (9) | O1K—C1K—C2K—O21K | 88.7 (2) |
O50E—P10E—O30E—C30E | −144.7 (9) | O1K—C1K—C2K—O22K | −149.57 (19) |
O10E—P10E—O30E—C30E | −33.2 (9) | O1K—C1K—C2K—C3K | −32.9 (2) |
P10E—O10E—C10E—C20E | 66.7 (7) | P1K—O3K—C3K—C2K | 71.4 (2) |
C50E—O24E—C20E—O23E | 55.0 (18) | O21K—C2K—C3K—O3K | −151.78 (17) |
C50E—O24E—C20E—C10E | −62.7 (18) | O22K—C2K—C3K—O3K | 87.4 (2) |
C50E—O24E—C20E—C30E | 176.2 (17) | C1K—C2K—C3K—O3K | −33.2 (2) |
C40E—O23E—C20E—O24E | 60.9 (19) | O5L—P1L—O1L—C1L | −162.08 (16) |
C40E—O23E—C20E—C10E | −175.2 (18) | O4L—P1L—O1L—C1L | 67.60 (18) |
C40E—O23E—C20E—C30E | −56.3 (18) | O3L—P1L—O1L—C1L | −49.36 (17) |
O10E—C10E—C20E—O24E | −150.0 (9) | O5L—P1L—O3L—C3L | 162.19 (16) |
O10E—C10E—C20E—O23E | 87.3 (9) | O4L—P1L—O3L—C3L | −67.1 (2) |
O10E—C10E—C20E—C30E | −32.2 (8) | O1L—P1L—O3L—C3L | 50.64 (18) |
P10E—O30E—C30E—C20E | 66.0 (7) | P1L—O1L—C1L—C2L | 56.2 (2) |
O24E—C20E—C30E—O30E | 94.3 (8) | C5L—O22L—C2L—O21L | −55.0 (2) |
O23E—C20E—C30E—O30E | −143.8 (8) | C5L—O22L—C2L—C3L | −178.07 (18) |
C10E—C20E—C30E—O30E | −29.2 (8) | C5L—O22L—C2L—C1L | 62.3 (3) |
O5F—P1F—O1F—C1F | −162.89 (14) | C4L—O21L—C2L—O22L | −54.5 (3) |
O4F—P1F—O1F—C1F | 66.40 (16) | C4L—O21L—C2L—C3L | 63.9 (3) |
O3F—P1F—O1F—C1F | −50.62 (16) | C4L—O21L—C2L—C1L | −178.99 (19) |
O5F—P1F—O3F—C3F | 163.99 (17) | O1L—C1L—C2L—O22L | 61.2 (3) |
O4F—P1F—O3F—C3F | −65.6 (2) | O1L—C1L—C2L—O21L | −175.55 (17) |
O1F—P1F—O3F—C3F | 52.06 (18) | O1L—C1L—C2L—C3L | −56.0 (2) |
P1F—O1F—C1F—C2F | 56.0 (2) | P1L—O3L—C3L—C2L | −59.4 (2) |
C5F—O22F—C2F—O21F | −54.5 (2) | O22L—C2L—C3L—O3L | −66.3 (2) |
C5F—O22F—C2F—C3F | −177.42 (17) | O21L—C2L—C3L—O3L | 170.31 (18) |
C5F—O22F—C2F—C1F | 62.1 (2) | C1L—C2L—C3L—O3L | 57.3 (2) |
C4F—O21F—C2F—O22F | −56.7 (3) | O50L—P10L—O10L—C10L | −162.1 (7) |
C4F—O21F—C2F—C3F | 62.7 (3) | O40L—P10L—O10L—C10L | 67.5 (8) |
C4F—O21F—C2F—C1F | −179.70 (18) | O30L—P10L—O10L—C10L | −49.3 (7) |
O1F—C1F—C2F—O22F | 62.9 (3) | O50L—P10L—O30L—C30L | 163.7 (7) |
O1F—C1F—C2F—O21F | −174.81 (18) | O40L—P10L—O30L—C30L | −65.4 (8) |
O1F—C1F—C2F—C3F | −55.4 (2) | O10L—P10L—O30L—C30L | 52.3 (7) |
P1F—O3F—C3F—C2F | −59.9 (2) | P10L—O10L—C10L—C20L | 54.0 (8) |
O22F—C2F—C3F—O3F | −66.2 (2) | C50L—O24L—C20L—O23L | −51 (2) |
O21F—C2F—C3F—O3F | 170.50 (17) | C50L—O24L—C20L—C30L | −174 (2) |
C1F—C2F—C3F—O3F | 57.1 (2) | C50L—O24L—C20L—C10L | 66 (2) |
O4G—P1G—O1G—C1G | −151.85 (13) | C40L—O23L—C20L—O24L | −97 (2) |
O5G—P1G—O1G—C1G | 77.02 (15) | C40L—O23L—C20L—C30L | 21 (2) |
O3G—P1G—O1G—C1G | −35.38 (15) | C40L—O23L—C20L—C10L | 138 (2) |
O4G—P1G—O3G—C3G | 78.68 (19) | O10L—C10L—C20L—O24L | 65.1 (8) |
O5G—P1G—O3G—C3G | −150.72 (17) | O10L—C10L—C20L—O23L | −171.9 (7) |
O1G—P1G—O3G—C3G | −33.99 (18) | O10L—C10L—C20L—C30L | −52.8 (7) |
P1G—O1G—C1G—C2G | 71.35 (19) | P10L—O30L—C30L—C20L | −60.3 (7) |
C4G—O21G—C2G—O22G | 59.4 (3) | O24L—C20L—C30L—O30L | −69.1 (7) |
C4G—O21G—C2G—C3G | −58.9 (2) | O23L—C20L—C30L—O30L | 168.1 (6) |
C4G—O21G—C2G—C1G | −179.37 (18) | C10L—C20L—C30L—O30L | 55.5 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5Fi | 0.90 | 1.88 | 2.779 (3) | 176 |
N1—H2N···O4Eii | 0.90 | 2.01 | 2.873 (3) | 161 |
N1—H2N···O40Eii | 0.90 | 1.87 | 2.711 (18) | 154 |
N1—H3N···O5B | 0.90 | 1.99 | 2.831 (2) | 156 |
N1—H4N···O4Fiii | 0.90 | 1.99 | 2.875 (3) | 168 |
N2—H5N···O5Cii | 0.90 | 1.94 | 2.815 (3) | 165 |
N2—H6N···O5A | 0.90 | 1.90 | 2.801 (3) | 174 |
N2—H7N···O4B | 0.90 | 1.90 | 2.772 (3) | 161 |
N2—H8N···O4Eii | 0.90 | 1.96 | 2.851 (3) | 169 |
N2—H8N···O40Eii | 0.90 | 1.84 | 2.73 (2) | 171 |
N3—H9N···O4B | 0.90 | 1.99 | 2.859 (3) | 162 |
N3—H10N···O5D | 0.90 | 1.96 | 2.828 (2) | 160 |
N3—H11N···O5Di | 0.90 | 1.90 | 2.799 (3) | 174 |
N3—H12N···O4Cii | 0.90 | 1.88 | 2.756 (3) | 165 |
N4—H13N···O4Cii | 0.90 | 1.97 | 2.855 (3) | 166 |
N4—H14N···O5Aii | 0.90 | 1.95 | 2.821 (3) | 164 |
N4—H15N···O5C | 0.90 | 1.92 | 2.812 (3) | 171 |
N4—H16N···O4D | 0.90 | 1.89 | 2.774 (3) | 166 |
N5—H17N···O5Bi | 0.90 | 1.91 | 2.801 (3) | 172 |
N5—H18N···O5F | 0.90 | 1.91 | 2.763 (2) | 158 |
N5—H19N···O4Aii | 0.90 | 1.88 | 2.758 (3) | 164 |
N5—H20N···O4D | 0.90 | 1.95 | 2.845 (3) | 170 |
N6—H21N···O5Eiv | 0.90 | 1.90 | 2.765 (3) | 161 |
N6—H21N···O50Eiv | 0.90 | 2.02 | 2.908 (12) | 169 |
N6—H22N···O4F | 0.90 | 1.93 | 2.812 (3) | 165 |
N6—H23N···O5E | 0.90 | 1.86 | 2.757 (3) | 173 |
N6—H23N···O50E | 0.90 | 2.16 | 3.061 (19) | 176 |
N6—H24N···O4Aii | 0.90 | 1.97 | 2.861 (3) | 172 |
N7—H25N···O5Gv | 0.90 | 1.96 | 2.824 (3) | 160 |
N7—H26N···O5G | 0.90 | 1.89 | 2.785 (3) | 175 |
N7—H27N···O4Kvi | 0.90 | 1.98 | 2.865 (3) | 167 |
N7—H28N···O4Lvii | 0.90 | 1.93 | 2.803 (3) | 164 |
N7—H28N···O40Lvii | 0.90 | 2.24 | 3.110 (19) | 162 |
N8—H29N···O4H | 0.90 | 1.97 | 2.867 (3) | 171 |
N8—H30N···O4Kvi | 0.90 | 1.88 | 2.765 (3) | 165 |
N8—H31N···O5Jviii | 0.90 | 1.91 | 2.806 (3) | 178 |
N8—H32N···O5Lvii | 0.90 | 1.95 | 2.761 (3) | 150 |
N8—H32N···O50Lvii | 0.90 | 2.19 | 2.974 (15) | 145 |
N9—H33N···O4Ivi | 0.90 | 2.02 | 2.892 (3) | 162 |
N9—H33N···O40Ivi | 0.90 | 1.84 | 2.713 (16) | 162 |
N9—H34N···O5I | 0.90 | 1.85 | 2.753 (3) | 175 |
N9—H34N···O50I | 0.90 | 2.19 | 3.088 (14) | 173 |
N9—H35N···O5Kvi | 0.90 | 1.95 | 2.810 (2) | 159 |
N9—H36N···O4H | 0.90 | 1.91 | 2.781 (3) | 163 |
N10—H37N···O4J | 0.90 | 1.97 | 2.871 (3) | 176 |
N10—H38N···O5Hviii | 0.90 | 1.89 | 2.787 (3) | 178 |
N10—H39N···O4Ivi | 0.90 | 1.95 | 2.834 (3) | 165 |
N10—H39N···O40Ivi | 0.90 | 1.73 | 2.601 (13) | 163 |
N10—H40N···O5H | 0.90 | 2.02 | 2.825 (3) | 148 |
N11—H41N···O5Ivi | 0.90 | 1.93 | 2.769 (3) | 155 |
N11—H41N···O50Ivi | 0.90 | 1.97 | 2.852 (10) | 167 |
N11—H42N···O4Gvi | 0.90 | 1.98 | 2.862 (3) | 166 |
N11—H43N···O4J | 0.90 | 1.90 | 2.773 (3) | 163 |
N11—H44N···O5K | 0.90 | 1.91 | 2.809 (3) | 175 |
N12—H45N···O4L | 0.90 | 1.98 | 2.869 (3) | 168 |
N12—H45N···O40L | 0.90 | 2.12 | 3.01 (3) | 170 |
N12—H46N···O5Lix | 0.90 | 1.89 | 2.790 (3) | 176 |
N12—H46N···O50Lix | 0.90 | 1.72 | 2.62 (2) | 176 |
N12—H47N···O4Gvi | 0.90 | 1.90 | 2.780 (3) | 164 |
N12—H48N···O5J | 0.90 | 2.02 | 2.813 (3) | 147 |
C1B—H1B1···O21K | 0.99 | 2.43 | 3.402 (3) | 166 |
C1C—H1C2···O21J | 0.99 | 2.46 | 3.434 (3) | 170 |
C3C—H3C2···O4B | 0.99 | 2.58 | 3.532 (3) | 162 |
C3D—H3D1···O40Ex | 0.99 | 2.42 | 3.359 (16) | 159 |
C4D—H4D3···O4Ex | 0.98 | 2.60 | 3.513 (3) | 156 |
C4D—H4D3···O40Ex | 0.98 | 2.56 | 3.451 (19) | 151 |
C4E—H4E2···O4D | 0.98 | 2.50 | 3.295 (3) | 139 |
C5E—H5E1···O1F | 0.98 | 2.61 | 3.507 (3) | 152 |
C4F—H4F1···O4Axi | 0.98 | 2.59 | 3.288 (3) | 128 |
C5F—H5F2···O1Ex | 0.98 | 2.54 | 3.433 (3) | 151 |
C5H—H5H2···O1Ixii | 0.98 | 2.54 | 3.135 (3) | 119 |
C1I—H1I1···O21D | 0.99 | 2.57 | 3.553 (3) | 170 |
C3I—H3I2···O4J | 0.99 | 2.58 | 3.564 (3) | 171 |
C4I—H4I2···O4J | 0.98 | 2.53 | 3.311 (3) | 136 |
C10I—H10D···O21D | 0.99 | 2.61 | 3.574 (9) | 164 |
C30I—H30D···O4J | 0.99 | 2.59 | 3.534 (9) | 160 |
C1J—H1J1···O21C | 0.99 | 2.50 | 3.477 (3) | 171 |
C3J—H3J1···O40Ixii | 0.99 | 2.58 | 3.547 (13) | 164 |
C1K—H1K2···O21B | 0.99 | 2.53 | 3.508 (3) | 171 |
C1L—H1L2···O21A | 0.99 | 2.60 | 3.582 (3) | 171 |
C3L—H3L1···O4Kxii | 0.99 | 2.60 | 3.578 (3) | 169 |
C30L—H30E···O4Kxii | 0.99 | 2.44 | 3.389 (17) | 161 |
C4L—H4L3···O4Kxii | 0.98 | 2.55 | 3.313 (3) | 135 |
C50L—H50G···O1Gxiii | 0.98 | 2.49 | 3.41 (3) | 155 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y−1, z; (iv) −x+1, −y+2, −z+1; (v) −x+2, −y+2, −z; (vi) −x+2, −y+1, −z; (vii) x, y+1, z; (viii) −x+1, −y+1, −z; (ix) −x+1, −y, −z; (x) x+1, y, z; (xi) x+1, y+1, z; (xii) x−1, y, z; (xiii) x−1, y−1, z. |
Experimental details
(HTP_sl8-350) | (RTP_new) | (MTP_sl8mt) | (LTP_sl8lt) | |
Crystal data | ||||
Chemical formula | C5H10O6P·H4N | C5H10O6P·H4N | C5H10O6P·H4N | C5H10O6P·H4N |
Mr | 215.14 | 215.14 | 215.14 | 215.14 |
Crystal system, space group | Monoclinic, P21/a | Triclinic, P1 | Monoclinic, P21/a | Triclinic, P1 |
Temperature (K) | 350 | 290 | 205 | 100 |
a, b, c (Å) | 11.910 (5), 19.682 (8), 25.516 (9) | 11.873 (4), 19.569 (6), 14.218 (5) | 11.390 (4), 6.862 (2), 12.216 (5) | 11.336 (3), 20.486 (5), 25.369 (6) |
α, β, γ (°) | 90, 93.74 (3), 90 | 116.88 (3), 93.62 (3), 90.15 (3) | 90, 97.86 (3), 90 | 105.60 (3), 97.50 (3), 90.17 (3) |
V (Å3) | 5969 (4) | 2938.8 (18) | 945.8 (6) | 5621 (3) |
Z | 24 | 12 | 4 | 24 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 0.28 | 0.28 | 0.29 | 0.30 |
Crystal size (mm) | 0.40 × 0.23 × 0.10 | 0.45 × 0.16 × 0.06 | 0.45 × 0.16 × 0.06 | 0.45 × 0.16 × 0.06 |
Data collection | ||||
Diffractometer | Xcalibur R kappa-geometry diffractometer with a Ruby CCD camera | Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera | Xcalibur PX kappa-geometry diffractometer with an Onyx CCD camera |
Absorption correction | Multi-scan CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | Multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | Multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | Multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. |
Tmin, Tmax | 0.458, 1.000 | 0.968, 1.000 | 0.851, 1.000 | 0.827, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 81666, 10503, 3275 | 35436, 16643, 9154 | 14164, 4906, 3051 | 77940, 32235, 14062 |
Rint | 0.190 | 0.026 | 0.026 | 0.038 |
(sin θ/λ)max (Å−1) | 0.595 | 0.703 | 0.876 | 0.703 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.077, 0.177, 1.00 | 0.040, 0.093, 1.00 | 0.040, 0.114, 1.01 | 0.041, 0.079, 1.00 |
No. of reflections | 10503 | 16643 | 4906 | 32235 |
No. of parameters | 844 | 833 | 192 | 1568 |
No. of restraints | 1050 | 264 | 30 | 438 |
H-atom treatment | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.34, −0.20 | 0.32, −0.28 | 0.40, −0.26 | 0.53, −0.37 |
Computer programs: CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012, 15:38:31), CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009, 17:40:42), CrysAlis RED, SHELXS97 (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2013).
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5B | 0.90 | 1.93 | 2.801 (5) | 163.3 |
N1—H2N···O4Ai | 0.90 | 2.02 | 2.908 (8) | 169.3 |
N1—H2N···O40Ai | 0.90 | 1.79 | 2.685 (18) | 172.9 |
N1—H3N···O4F | 0.90 | 1.90 | 2.786 (7) | 167.0 |
N1—H3N···O40F | 0.90 | 1.96 | 2.846 (9) | 166.8 |
N1—H4N···O1Fi | 0.90 | 2.59 | 3.211 (8) | 126.4 |
N1—H4N···O5Fi | 0.90 | 2.07 | 2.961 (11) | 169.1 |
N1—H4N···O50Fi | 0.90 | 1.84 | 2.725 (13) | 165.6 |
N2—H5N···O4Aii | 0.90 | 1.95 | 2.845 (7) | 174.6 |
N2—H5N···O40Aii | 0.90 | 1.74 | 2.622 (15) | 166.8 |
N2—H6N···O5Fi | 0.90 | 1.88 | 2.767 (7) | 168.3 |
N2—H6N···O50Fi | 0.90 | 1.89 | 2.756 (9) | 161.2 |
N2—H7N···O4E | 0.90 | 1.91 | 2.805 (10) | 173.4 |
N2—H7N···O40E | 0.90 | 2.02 | 2.909 (14) | 167.8 |
N2—H8N···O1B | 0.90 | 2.55 | 3.191 (6) | 128.6 |
N2—H8N···O5B | 0.90 | 2.04 | 2.923 (6) | 165.6 |
N3—H9N···O4F | 0.90 | 1.83 | 2.717 (9) | 167.8 |
N3—H9N···O40F | 0.90 | 2.17 | 3.065 (12) | 174.3 |
N3—H10N···O4B | 0.90 | 1.94 | 2.812 (5) | 161.5 |
N3—H11N···O5D | 0.90 | 1.92 | 2.801 (7) | 167.8 |
N3—H11N···O50D | 0.90 | 1.93 | 2.786 (7) | 157.3 |
N3—H12N···O5A | 0.90 | 1.87 | 2.741 (10) | 162.0 |
N3—H12N···O50A | 0.90 | 2.24 | 3.12 (2) | 167.4 |
N4—H13N···O5A | 0.90 | 1.86 | 2.748 (7) | 167.3 |
N4—H13N···O50A | 0.90 | 1.99 | 2.885 (14) | 174.7 |
N4—H14N···O4C | 0.90 | 1.92 | 2.822 (6) | 176.8 |
N4—H15N···O4Eiii | 0.90 | 1.80 | 2.682 (8) | 167.6 |
N4—H15N···O40Eiii | 0.90 | 2.06 | 2.954 (12) | 170.2 |
N4—H16N···O1D | 0.90 | 2.45 | 3.082 (7) | 128.0 |
N4—H16N···O5D | 0.90 | 2.15 | 3.011 (9) | 160.7 |
N4—H16N···O50D | 0.90 | 1.84 | 2.677 (10) | 154.3 |
N5—H17N···O4B | 0.90 | 1.92 | 2.797 (6) | 163.8 |
N5—H18N···O4D | 0.90 | 1.96 | 2.839 (8) | 165.4 |
N5—H18N···O40D | 0.90 | 1.89 | 2.760 (8) | 160.8 |
N5—H19N···O5E | 0.90 | 2.03 | 2.900 (10) | 163.7 |
N5—H19N···O50E | 0.90 | 1.80 | 2.640 (15) | 154.6 |
N5—H20N···O5Civ | 0.90 | 1.89 | 2.786 (6) | 171.7 |
N6—H21N···O4Div | 0.90 | 1.77 | 2.667 (9) | 171.6 |
N6—H21N···O40Div | 0.90 | 2.05 | 2.947 (10) | 175.2 |
N6—H22N···O4Cii | 0.90 | 1.90 | 2.784 (5) | 169.2 |
N6—H23N···O5E | 0.90 | 1.97 | 2.842 (8) | 163.6 |
N6—H23N···O50E | 0.90 | 1.80 | 2.638 (11) | 153.5 |
N6—H24N···O5Civ | 0.90 | 1.92 | 2.815 (6) | 171.4 |
C50D—H50D···O10Eiii | 0.96 | 2.61 | 3.424 (15) | 143.2 |
C5F—H5F1···O3Fv | 0.96 | 2.61 | 3.391 (13) | 138.9 |
Symmetry codes: (i) x+1/2, −y+1/2, z; (ii) x+1, y, z; (iii) x−1, y, z; (iv) x+1/2, −y+3/2, z; (v) x−1/2, −y+1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5B | 0.90 | 1.84 | 2.728 (2) | 168 |
N1—H1N···O50B | 0.90 | 2.00 | 2.899 (7) | 173 |
N1—H2N···O4Fi | 0.90 | 1.90 | 2.804 (2) | 176 |
N1—H3N···O5Fii | 0.90 | 1.94 | 2.826 (2) | 167 |
N1—H4N···O4Eiii | 0.90 | 1.88 | 2.771 (2) | 173 |
N2—H5N···O4B | 0.90 | 1.94 | 2.832 (3) | 172 |
N2—H5N···O40B | 0.90 | 1.73 | 2.627 (8) | 173 |
N2—H6N···O3A | 0.90 | 2.51 | 3.123 (2) | 126 |
N2—H6N···O5A | 0.90 | 2.01 | 2.890 (2) | 164 |
N2—H7N···O4Eiii | 0.90 | 1.91 | 2.8045 (18) | 175 |
N2—H8N···O5Ciii | 0.90 | 1.85 | 2.740 (2) | 170 |
N2—H8N···O50Ciii | 0.90 | 2.01 | 2.900 (11) | 173 |
N3—H9N···O4B | 0.90 | 2.00 | 2.898 (3) | 173 |
N3—H9N···O40B | 0.90 | 1.85 | 2.740 (10) | 169 |
N3—H10N···O5D | 0.90 | 1.89 | 2.7747 (17) | 168 |
N3—H11N···O1Dii | 0.90 | 2.60 | 3.1736 (19) | 122 |
N3—H11N···O5Dii | 0.90 | 2.02 | 2.908 (2) | 171 |
N3—H12N···O4Ciii | 0.90 | 1.94 | 2.821 (3) | 164 |
N3—H12N···O40Ciii | 0.90 | 1.75 | 2.633 (12) | 166 |
N4—H13N···O4D | 0.90 | 1.92 | 2.8027 (19) | 167 |
N4—H14N···O5C | 0.90 | 1.91 | 2.805 (3) | 170 |
N4—H14N···O50C | 0.90 | 2.13 | 3.035 (18) | 178 |
N4—H15N···O5Aiii | 0.90 | 1.92 | 2.789 (2) | 162 |
N4—H16N···O4Ciii | 0.90 | 2.01 | 2.885 (3) | 165 |
N4—H16N···O40Ciii | 0.90 | 1.89 | 2.763 (17) | 163 |
N5—H17N···O5F | 0.90 | 1.90 | 2.7818 (18) | 166 |
N5—H18N···O4D | 0.90 | 1.93 | 2.810 (2) | 165 |
N5—H19N···O5Bii | 0.90 | 1.85 | 2.745 (3) | 170 |
N5—H19N···O50Bii | 0.90 | 2.13 | 3.029 (10) | 177 |
N5—H20N···O4Aiii | 0.90 | 1.95 | 2.815 (2) | 162 |
N6—H21N···O4F | 0.90 | 1.89 | 2.7745 (19) | 168 |
N6—H22N···O5E | 0.90 | 1.92 | 2.811 (2) | 168 |
N6—H23N···O4Aiii | 0.90 | 1.90 | 2.7972 (18) | 171 |
N6—H24N···O5Eiv | 0.90 | 1.89 | 2.777 (2) | 168 |
C4B—H4B3···O4Cv | 0.96 | 2.51 | 3.303 (5) | 140 |
Symmetry codes: (i) x, y−1, z; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y+1, −z+1; (iv) −x+1, −y+2, −z+1; (v) x+1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O4 | 0.94 (2) | 1.82 (2) | 2.739 (2) | 163 (2) |
N1—H1N···O40 | 0.94 (2) | 2.06 (2) | 2.974 (5) | 164 (2) |
N1—H2N···O5i | 0.90 (2) | 1.95 (2) | 2.845 (2) | 176 (2) |
N1—H2N···O50i | 0.90 (2) | 1.77 (2) | 2.652 (5) | 169 (2) |
N1—H3N···O5ii | 0.93 (2) | 1.96 (2) | 2.8428 (17) | 157 (2) |
N1—H3N···O50ii | 0.93 (2) | 1.89 (2) | 2.718 (4) | 148 (2) |
N1—H4N···O4iii | 0.90 (2) | 1.97 (2) | 2.845 (2) | 167 (2) |
N1—H4N···O40iii | 0.90 (2) | 2.09 (2) | 2.963 (6) | 166 (2) |
C40—H40C···O40iv | 0.97 | 2.47 | 3.146 (9) | 127 |
Symmetry codes: (i) x−1/2, −y+3/2, z; (ii) −x+1/2, y−1/2, −z+1; (iii) −x+1/2, y+1/2, −z+1; (iv) x+1/2, −y+1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O5Fi | 0.90 | 1.88 | 2.779 (3) | 175.6 |
N1—H2N···O4Eii | 0.90 | 2.01 | 2.873 (3) | 160.5 |
N1—H2N···O40Eii | 0.90 | 1.87 | 2.711 (18) | 153.7 |
N1—H3N···O5B | 0.90 | 1.99 | 2.831 (2) | 156.1 |
N1—H4N···O4Fiii | 0.90 | 1.99 | 2.875 (3) | 168.0 |
N2—H5N···O5Cii | 0.90 | 1.94 | 2.815 (3) | 164.5 |
N2—H6N···O5A | 0.90 | 1.90 | 2.801 (3) | 174.3 |
N2—H7N···O4B | 0.90 | 1.90 | 2.772 (3) | 160.7 |
N2—H8N···O4Eii | 0.90 | 1.96 | 2.851 (3) | 169.2 |
N2—H8N···O40Eii | 0.90 | 1.84 | 2.73 (2) | 170.8 |
N3—H9N···O4B | 0.90 | 1.99 | 2.859 (3) | 162.2 |
N3—H10N···O5D | 0.90 | 1.96 | 2.828 (2) | 160.3 |
N3—H11N···O5Di | 0.90 | 1.90 | 2.799 (3) | 173.6 |
N3—H12N···O4Cii | 0.90 | 1.88 | 2.756 (3) | 164.9 |
N4—H13N···O4Cii | 0.90 | 1.97 | 2.855 (3) | 165.7 |
N4—H14N···O5Aii | 0.90 | 1.95 | 2.821 (3) | 163.5 |
N4—H15N···O5C | 0.90 | 1.92 | 2.812 (3) | 170.9 |
N4—H16N···O4D | 0.90 | 1.89 | 2.774 (3) | 166.2 |
N5—H17N···O5Bi | 0.90 | 1.91 | 2.801 (3) | 172.1 |
N5—H18N···O5F | 0.90 | 1.91 | 2.763 (2) | 158.2 |
N5—H19N···O4Aii | 0.90 | 1.88 | 2.758 (3) | 163.9 |
N5—H20N···O4D | 0.90 | 1.95 | 2.845 (3) | 170.4 |
N6—H21N···O5Eiv | 0.90 | 1.90 | 2.765 (3) | 161.0 |
N6—H21N···O50Eiv | 0.90 | 2.02 | 2.908 (12) | 168.5 |
N6—H22N···O4F | 0.90 | 1.93 | 2.812 (3) | 164.5 |
N6—H23N···O5E | 0.90 | 1.86 | 2.757 (3) | 172.6 |
N6—H23N···O50E | 0.90 | 2.16 | 3.061 (19) | 176.0 |
N6—H24N···O4Aii | 0.90 | 1.97 | 2.861 (3) | 171.6 |
N7—H25N···O5Gv | 0.90 | 1.96 | 2.824 (3) | 160.4 |
N7—H26N···O5G | 0.90 | 1.89 | 2.785 (3) | 175.4 |
N7—H27N···O4Kvi | 0.90 | 1.98 | 2.865 (3) | 167.0 |
N7—H28N···O4Lvii | 0.90 | 1.93 | 2.803 (3) | 163.5 |
N7—H28N···O40Lvii | 0.90 | 2.24 | 3.110 (19) | 161.7 |
N8—H29N···O4H | 0.90 | 1.97 | 2.867 (3) | 171.4 |
N8—H30N···O4Kvi | 0.90 | 1.88 | 2.765 (3) | 165.1 |
N8—H31N···O5Jviii | 0.90 | 1.91 | 2.806 (3) | 178.2 |
N8—H32N···O5Lvii | 0.90 | 1.95 | 2.761 (3) | 149.5 |
N8—H32N···O50Lvii | 0.90 | 2.19 | 2.974 (15) | 144.7 |
N9—H33N···O4Ivi | 0.90 | 2.02 | 2.892 (3) | 161.7 |
N9—H33N···O40Ivi | 0.90 | 1.84 | 2.713 (16) | 162.2 |
N9—H34N···O5I | 0.90 | 1.85 | 2.753 (3) | 175.0 |
N9—H34N···O50I | 0.90 | 2.19 | 3.088 (14) | 172.7 |
N9—H35N···O5Kvi | 0.90 | 1.95 | 2.810 (2) | 159.4 |
N9—H36N···O4H | 0.90 | 1.91 | 2.781 (3) | 162.6 |
N10—H37N···O4J | 0.90 | 1.97 | 2.871 (3) | 175.6 |
N10—H38N···O5Hviii | 0.90 | 1.89 | 2.787 (3) | 177.5 |
N10—H39N···O4Ivi | 0.90 | 1.95 | 2.834 (3) | 164.8 |
N10—H39N···O40Ivi | 0.90 | 1.73 | 2.601 (13) | 163.3 |
N10—H40N···O5H | 0.90 | 2.02 | 2.825 (3) | 148.1 |
N11—H41N···O5Ivi | 0.90 | 1.93 | 2.769 (3) | 155.4 |
N11—H41N···O50Ivi | 0.90 | 1.97 | 2.852 (10) | 166.9 |
N11—H42N···O4Gvi | 0.90 | 1.98 | 2.862 (3) | 166.1 |
N11—H43N···O4J | 0.90 | 1.90 | 2.773 (3) | 163.1 |
N11—H44N···O5K | 0.90 | 1.91 | 2.809 (3) | 175.4 |
N12—H45N···O4L | 0.90 | 1.98 | 2.869 (3) | 167.7 |
N12—H45N···O40L | 0.90 | 2.12 | 3.01 (3) | 169.8 |
N12—H46N···O5Lix | 0.90 | 1.89 | 2.790 (3) | 175.9 |
N12—H46N···O50Lix | 0.90 | 1.72 | 2.62 (2) | 176.1 |
N12—H47N···O4Gvi | 0.90 | 1.90 | 2.780 (3) | 164.1 |
N12—H48N···O5J | 0.90 | 2.02 | 2.813 (3) | 146.7 |
C1B—H1B1···O21K | 0.99 | 2.43 | 3.402 (3) | 165.6 |
C1C—H1C2···O21J | 0.99 | 2.46 | 3.434 (3) | 169.6 |
C3C—H3C2···O4B | 0.99 | 2.58 | 3.532 (3) | 161.9 |
C3D—H3D1···O40Ex | 0.99 | 2.42 | 3.359 (16) | 159.1 |
C4D—H4D3···O4Ex | 0.98 | 2.60 | 3.513 (3) | 155.9 |
C4D—H4D3···O40Ex | 0.98 | 2.56 | 3.451 (19) | 151.3 |
C4E—H4E2···O4D | 0.98 | 2.50 | 3.295 (3) | 138.5 |
C5E—H5E1···O1F | 0.98 | 2.61 | 3.507 (3) | 152.1 |
C4F—H4F1···O4Axi | 0.98 | 2.59 | 3.288 (3) | 128.0 |
C5F—H5F2···O1Ex | 0.98 | 2.54 | 3.433 (3) | 151.2 |
C5H—H5H2···O1Ixii | 0.98 | 2.54 | 3.135 (3) | 119.3 |
C1I—H1I1···O21D | 0.99 | 2.57 | 3.553 (3) | 170.0 |
C3I—H3I2···O4J | 0.99 | 2.58 | 3.564 (3) | 170.8 |
C4I—H4I2···O4J | 0.98 | 2.53 | 3.311 (3) | 136.0 |
C10I—H10D···O21D | 0.99 | 2.61 | 3.574 (9) | 163.9 |
C30I—H30D···O4J | 0.99 | 2.59 | 3.534 (9) | 159.7 |
C1J—H1J1···O21C | 0.99 | 2.50 | 3.477 (3) | 170.9 |
C3J—H3J1···O40Ixii | 0.99 | 2.58 | 3.547 (13) | 164.4 |
C1K—H1K2···O21B | 0.99 | 2.53 | 3.508 (3) | 170.9 |
C1L—H1L2···O21A | 0.99 | 2.60 | 3.582 (3) | 171.0 |
C3L—H3L1···O4Kxii | 0.99 | 2.60 | 3.578 (3) | 168.9 |
C30L—H30E···O4Kxii | 0.99 | 2.44 | 3.389 (17) | 160.6 |
C4L—H4L3···O4Kxii | 0.98 | 2.55 | 3.313 (3) | 135.1 |
C50L—H50G···O1Gxiii | 0.98 | 2.49 | 3.41 (3) | 155.2 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y−1, z; (iv) −x+1, −y+2, −z+1; (v) −x+2, −y+2, −z; (vi) −x+2, −y+1, −z; (vii) x, y+1, z; (viii) −x+1, −y+1, −z; (ix) −x+1, −y, −z; (x) x+1, y, z; (xi) x+1, y+1, z; (xii) x−1, y, z; (xiii) x−1, y−1, z. |