Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804010748/bt6457sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804010748/bt6457Isup2.hkl |
CCDC reference: 242038
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.067
- wR factor = 0.179
- Data-to-parameter ratio = 13.9
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT213_ALERT_2_B Atom C7D has ADP max/min Ratio ............. 4.20 prolat PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.52 Ratio PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.37 PLAT417_ALERT_2_B Short Inter D-H..H-D H2S2 .. H3S1 .. 2.07 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H5S2 .. H7S2 .. 1.92 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H6S2 .. H7S1 .. 2.06 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H6S2 .. H7S2 .. 1.69 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H7S1 .. H8S1 .. 1.76 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H7S1 .. H8S5 .. 1.79 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.43 PLAT213_ALERT_2_C Atom C4D has ADP max/min Ratio ............. 3.70 prolat PLAT213_ALERT_2_C Atom C8D has ADP max/min Ratio ............. 3.20 prolat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C4D PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C7D PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C6D PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.40 PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 10.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3D - C4D ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C7D - C8D ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C7D - C8D_b ... 1.39 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 22 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 10 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 11 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 13 H2 O
0 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
(C12H12N2)3[Cr(C3HO4)3]·8H2O | F(000) = 4408 |
Mr = 1051.95 | Dx = 1.451 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 9927 reflections |
a = 21.319 (4) Å | θ = 2.2–26.0° |
b = 11.997 (2) Å | µ = 0.32 mm−1 |
c = 38.300 (6) Å | T = 100 K |
β = 100.632 (3)° | Prism, purple |
V = 9628 (3) Å3 | 0.50 × 0.19 × 0.12 mm |
Z = 8 |
Bruker APEX diffractometer | 9450 independent reflections |
Radiation source: fine-focus sealed tube | 8293 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ω scans | θmax = 26.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −26→26 |
Tmin = 0.855, Tmax = 0.962 | k = −9→14 |
26496 measured reflections | l = −47→47 |
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)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.179 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.084P)2 + 4P] where P = (Fo2 + 2Fc2)/3 |
9450 reflections | (Δ/σ)max = 0.002 |
681 parameters | Δρmax = 1.33 e Å−3 |
1 restraint | Δρmin = −0.55 e Å−3 |
Experimental. The first 50 frames were repeated at the end of data collection and yielded a total of 313 peaks showing a variation of -0.21% during the data collection. |
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. |
Refinement. The positions of H atoms bonded to carbons and N atoms were determined by geometry and refined by a riding model. H atoms bound to water O atoms were located on a difference map and kept fixed during refinement. The isotropic displacement parameters of the H atoms were set to 1.2 times the isotropic equivalent displacement parameter of the bonded atom. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.12790 (2) | 0.33273 (4) | 0.123825 (12) | 0.01668 (14) | |
O1 | 0.14709 (10) | 0.33240 (17) | 0.17627 (5) | 0.0210 (4) | |
C2 | 0.16217 (13) | 0.2471 (3) | 0.19575 (8) | 0.0204 (6) | |
C3 | 0.17202 (15) | 0.1343 (3) | 0.17926 (8) | 0.0234 (6) | |
H31 | 0.1996 | 0.0890 | 0.1975 | 0.028* | |
H32 | 0.1300 | 0.0966 | 0.1739 | 0.028* | |
C4 | 0.20083 (14) | 0.1312 (2) | 0.14571 (8) | 0.0209 (6) | |
O5 | 0.19192 (9) | 0.21501 (17) | 0.12421 (6) | 0.0212 (4) | |
O6 | 0.16839 (10) | 0.25136 (18) | 0.22876 (6) | 0.0244 (5) | |
O7 | 0.23071 (11) | 0.04741 (19) | 0.13980 (6) | 0.0293 (5) | |
O8 | 0.06180 (9) | 0.22004 (17) | 0.12552 (5) | 0.0194 (4) | |
C9 | 0.05332 (13) | 0.1316 (3) | 0.10637 (8) | 0.0203 (6) | |
C10 | 0.08060 (15) | 0.1280 (3) | 0.07231 (8) | 0.0262 (7) | |
H101 | 0.0525 | 0.0797 | 0.0552 | 0.031* | |
H102 | 0.1228 | 0.0911 | 0.0778 | 0.031* | |
C11 | 0.08914 (15) | 0.2378 (3) | 0.05359 (8) | 0.0261 (7) | |
O12 | 0.10756 (10) | 0.32463 (18) | 0.07182 (5) | 0.0239 (5) | |
O13 | 0.02469 (10) | 0.04890 (18) | 0.11467 (6) | 0.0256 (5) | |
O14 | 0.07961 (12) | 0.2376 (2) | 0.02069 (6) | 0.0380 (6) | |
O15 | 0.06468 (9) | 0.45287 (17) | 0.12312 (6) | 0.0208 (4) | |
C16 | 0.07565 (14) | 0.5535 (3) | 0.13407 (8) | 0.0218 (6) | |
C17 | 0.14374 (15) | 0.5827 (3) | 0.15199 (9) | 0.0253 (7) | |
H171 | 0.1468 | 0.6644 | 0.1554 | 0.030* | |
H172 | 0.1526 | 0.5475 | 0.1758 | 0.030* | |
C18 | 0.19483 (14) | 0.5461 (3) | 0.13145 (8) | 0.0215 (6) | |
O19 | 0.19342 (10) | 0.44486 (17) | 0.12061 (6) | 0.0219 (4) | |
O20 | 0.03365 (11) | 0.62526 (19) | 0.13226 (6) | 0.0293 (5) | |
O21 | 0.23663 (10) | 0.61338 (19) | 0.12724 (6) | 0.0287 (5) | |
N1A | 0.37829 (12) | 0.4560 (2) | 0.17383 (6) | 0.0186 (5) | |
H1A | 0.3784 | 0.5290 | 0.1715 | 0.022* | |
C2A | 0.42445 (14) | 0.3934 (2) | 0.16422 (7) | 0.0181 (6) | |
H2A | 0.4577 | 0.4298 | 0.1552 | 0.022* | |
C3A | 0.42604 (13) | 0.2786 (2) | 0.16679 (7) | 0.0166 (6) | |
H3A | 0.4598 | 0.2375 | 0.1598 | 0.020* | |
C4A | 0.37726 (13) | 0.2237 (2) | 0.17984 (7) | 0.0156 (6) | |
C5A | 0.33056 (14) | 0.2901 (2) | 0.19078 (8) | 0.0190 (6) | |
H5A | 0.2976 | 0.2564 | 0.2008 | 0.023* | |
C6A | 0.33217 (14) | 0.4046 (2) | 0.18704 (8) | 0.0205 (6) | |
H6A | 0.2994 | 0.4482 | 0.1941 | 0.025* | |
C7A | 0.37281 (13) | 0.1018 (2) | 0.18161 (7) | 0.0165 (6) | |
H7A | 0.3424 | 0.0715 | 0.1942 | 0.020* | |
C8A | 0.40806 (13) | 0.0305 (2) | 0.16692 (7) | 0.0157 (5) | |
H8A | 0.4401 | 0.0599 | 0.1552 | 0.019* | |
C9A | 0.40047 (13) | −0.0908 (2) | 0.16767 (7) | 0.0142 (5) | |
C10A | 0.44587 (13) | −0.1603 (2) | 0.15684 (7) | 0.0158 (6) | |
H10A | 0.4818 | −0.1289 | 0.1490 | 0.019* | |
C11A | 0.43865 (13) | −0.2745 (2) | 0.15748 (7) | 0.0160 (6) | |
H11A | 0.4696 | −0.3216 | 0.1502 | 0.019* | |
N12A | 0.38797 (11) | −0.31924 (19) | 0.16843 (6) | 0.0168 (5) | |
C13A | 0.34290 (14) | −0.2553 (2) | 0.17868 (8) | 0.0191 (6) | |
H13A | 0.3073 | −0.2893 | 0.1861 | 0.023* | |
C14A | 0.34781 (14) | −0.1410 (2) | 0.17855 (7) | 0.0175 (6) | |
H14A | 0.3157 | −0.0963 | 0.1858 | 0.021* | |
N1B | 0.36790 (13) | 0.1602 (2) | 0.07891 (7) | 0.0212 (5) | |
H1B | 0.3712 | 0.0872 | 0.0779 | 0.025* | |
C2B | 0.31709 (14) | 0.2051 (2) | 0.08971 (7) | 0.0184 (6) | |
H2B | 0.2858 | 0.1579 | 0.0967 | 0.022* | |
C3B | 0.30994 (14) | 0.3186 (2) | 0.09066 (7) | 0.0173 (6) | |
H3B | 0.2738 | 0.3499 | 0.0983 | 0.021* | |
C4B | 0.35593 (14) | 0.3882 (2) | 0.08040 (7) | 0.0182 (6) | |
C5B | 0.40913 (15) | 0.3384 (3) | 0.07023 (9) | 0.0242 (7) | |
H5B | 0.4419 | 0.3834 | 0.0638 | 0.029* | |
C6B | 0.41386 (16) | 0.2242 (3) | 0.06953 (9) | 0.0266 (7) | |
H6B | 0.4497 | 0.1903 | 0.0624 | 0.032* | |
C7B | 0.34761 (14) | 0.5092 (2) | 0.08130 (7) | 0.0179 (6) | |
H7B | 0.3157 | 0.5378 | 0.0932 | 0.021* | |
C8B | 0.38227 (13) | 0.5819 (2) | 0.06638 (7) | 0.0181 (6) | |
H8B | 0.4132 | 0.5524 | 0.0539 | 0.022* | |
C9B | 0.37625 (14) | 0.7033 (2) | 0.06773 (7) | 0.0182 (6) | |
C10B | 0.32872 (14) | 0.7574 (2) | 0.08221 (7) | 0.0171 (6) | |
H10B | 0.2968 | 0.7157 | 0.0907 | 0.020* | |
C11B | 0.32907 (14) | 0.8727 (2) | 0.08390 (7) | 0.0187 (6) | |
H11B | 0.2967 | 0.9088 | 0.0938 | 0.022* | |
N12B | 0.37304 (12) | 0.9363 (2) | 0.07224 (7) | 0.0222 (5) | |
C13B | 0.41734 (16) | 0.8850 (3) | 0.05773 (9) | 0.0275 (7) | |
H13B | 0.4482 | 0.9292 | 0.0491 | 0.033* | |
C14B | 0.42049 (15) | 0.7704 (3) | 0.05456 (8) | 0.0240 (7) | |
H14B | 0.4524 | 0.7374 | 0.0435 | 0.029* | |
N1C | 0.24826 (13) | 0.6392 (2) | 0.00148 (7) | 0.0224 (5) | |
H1C | 0.2502 | 0.7124 | 0.0006 | 0.027* | 0.50 |
C2C | 0.20590 (16) | 0.5896 (3) | 0.01824 (9) | 0.0277 (7) | |
H2C | 0.1787 | 0.6347 | 0.0294 | 0.033* | |
C3C | 0.20047 (17) | 0.4754 (3) | 0.01984 (9) | 0.0307 (7) | |
H3C | 0.1702 | 0.4426 | 0.0321 | 0.037* | |
C4C | 0.23931 (17) | 0.4093 (3) | 0.00360 (8) | 0.0280 (7) | |
C5C | 0.28420 (18) | 0.4617 (3) | −0.01346 (9) | 0.0320 (8) | |
H5C | 0.3121 | 0.4182 | −0.0246 | 0.038* | |
C6C | 0.28775 (16) | 0.5770 (3) | −0.01395 (8) | 0.0265 (7) | |
H6C | 0.3184 | 0.6123 | −0.0253 | 0.032* | |
C7C | 0.23088 (17) | 0.2872 (3) | 0.00536 (9) | 0.0292 (7) | |
H7C | 0.1956 | 0.2603 | 0.0148 | 0.035* | |
N1D | 0.5000 | 0.3919 (3) | 0.2500 | 0.0192 (7) | |
H1D | 0.5000 | 0.3186 | 0.2500 | 0.023* | |
C2D | 0.54913 (16) | 0.4459 (3) | 0.24098 (8) | 0.0274 (7) | |
H2D | 0.5835 | 0.4051 | 0.2345 | 0.033* | |
C3D | 0.5504 (2) | 0.5605 (3) | 0.24095 (9) | 0.0441 (11) | |
H3D | 0.5858 | 0.5987 | 0.2347 | 0.053* | |
C4D | 0.5000 | 0.6203 (4) | 0.2500 | 0.0500 (18) | |
C5D | 0.5203 (3) | 0.7415 (6) | 0.24589 (15) | 0.0186 (12) | 0.50 |
H5D | 0.5582 | 0.7612 | 0.2377 | 0.022* | 0.50 |
C6D | 0.4805 (3) | 0.8160 (5) | 0.25476 (14) | 0.0158 (11) | 0.50 |
H6D | 0.4429 | 0.7963 | 0.2633 | 0.019* | 0.50 |
C7D | 0.5000 | 0.9375 (4) | 0.2500 | 0.056 (2) | |
C8D | 0.4584 (2) | 0.9971 (3) | 0.26682 (10) | 0.0492 (12) | |
H8D | 0.4292 | 0.9592 | 0.2786 | 0.059* | |
C9D | 0.46006 (16) | 1.1119 (3) | 0.26621 (8) | 0.0279 (7) | |
H9D | 0.4315 | 1.1520 | 0.2779 | 0.034* | |
N10D | 0.5000 | 1.1690 (3) | 0.2500 | 0.0222 (8) | |
O1S | 0.22933 (11) | 0.4412 (2) | 0.26154 (6) | 0.0316 (5) | |
H1S1 | 0.2067 | 0.3911 | 0.2469 | 0.038* | |
H1S2 | 0.2228 | 0.5019 | 0.2481 | 0.038* | |
O2S | 0.25834 (12) | 0.1339 (2) | 0.27427 (6) | 0.0314 (5) | |
H2S1 | 0.2288 | 0.1706 | 0.2582 | 0.038* | |
H2S2 | 0.2863 | 0.1915 | 0.2799 | 0.038* | |
O3S | 0.33754 (13) | 0.3191 (2) | 0.28892 (7) | 0.0389 (6) | |
H3S1 | 0.3044 | 0.3610 | 0.2835 | 0.047* | |
H3S2 | 0.3587 | 0.3355 | 0.3096 | 0.047* | |
O4S | 0.06961 (13) | −0.1514 (2) | 0.15227 (8) | 0.0434 (7) | |
H4S1 | 0.0914 | −0.1482 | 0.1333 | 0.052* | |
H4S2 | 0.0549 | −0.2212 | 0.1442 | 0.052* | |
O5S | 0.19487 (14) | −0.1653 (2) | 0.11021 (9) | 0.0527 (8) | |
H5S1 | 0.2104 | −0.2294 | 0.1206 | 0.063* | |
H5S2 | 0.1693 | −0.1897 | 0.0901 | 0.063* | |
O6S | −0.00988 (15) | 0.0990 (3) | −0.01621 (8) | 0.0577 (8) | |
H6S1 | 0.0180 | 0.1481 | −0.0050 | 0.069* | |
H6S2 | −0.0375 | 0.1424 | −0.0303 | 0.069* | |
O7S | 0.10686 (17) | −0.2240 (3) | 0.05337 (10) | 0.0717 (10) | |
H7S1 | 0.0834 | −0.2883 | 0.0480 | 0.086* | |
H7S2 | 0.0811 | −0.1958 | 0.0678 | 0.086* | |
O8S | −0.0391 (7) | 0.4319 (6) | −0.0497 (2) | 0.028 (3) | 0.325 (17) |
H8S1 | −0.0819 | 0.4330 | −0.0554 | 0.033* | 0.325 (17) |
H8S2 | −0.0354 | 0.4599 | −0.0280 | 0.033* | 0.325 (17) |
O8S' | 0.0371 (3) | 0.4294 (5) | −0.00765 (14) | 0.0165 (13) | 0.338 (3) |
H8S3 | 0.0407 | 0.4719 | 0.0115 | 0.020* | 0.338 (3) |
H8S4 | 0.0398 | 0.3624 | 0.0014 | 0.020* | 0.338 (3) |
O8S" | −0.0791 (6) | 0.4325 (5) | −0.04916 (16) | 0.021 (3) | 0.337 (17) |
H8S5 | −0.0391 | 0.4146 | −0.0371 | 0.025* | 0.337 (17) |
H8S6 | −0.0698 | 0.4960 | −0.0584 | 0.025* | 0.337 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0141 (2) | 0.0118 (2) | 0.0257 (3) | −0.00024 (17) | 0.00763 (18) | 0.00190 (18) |
O1 | 0.0234 (11) | 0.0146 (10) | 0.0258 (10) | 0.0003 (8) | 0.0065 (8) | 0.0019 (8) |
C2 | 0.0145 (13) | 0.0186 (15) | 0.0289 (15) | −0.0020 (11) | 0.0061 (11) | −0.0009 (12) |
C3 | 0.0240 (15) | 0.0157 (15) | 0.0306 (16) | −0.0017 (12) | 0.0053 (12) | 0.0014 (12) |
C4 | 0.0171 (14) | 0.0149 (15) | 0.0300 (15) | −0.0013 (12) | 0.0026 (12) | −0.0014 (12) |
O5 | 0.0169 (10) | 0.0172 (11) | 0.0311 (11) | 0.0008 (8) | 0.0087 (8) | 0.0015 (9) |
O6 | 0.0259 (11) | 0.0229 (11) | 0.0251 (11) | −0.0001 (9) | 0.0063 (9) | 0.0005 (9) |
O7 | 0.0295 (12) | 0.0191 (12) | 0.0398 (13) | 0.0059 (10) | 0.0076 (10) | 0.0001 (10) |
O8 | 0.0162 (10) | 0.0151 (10) | 0.0289 (11) | −0.0011 (8) | 0.0093 (8) | −0.0006 (8) |
C9 | 0.0141 (13) | 0.0195 (15) | 0.0280 (15) | 0.0002 (12) | 0.0054 (11) | 0.0007 (12) |
C10 | 0.0241 (16) | 0.0268 (17) | 0.0289 (16) | −0.0014 (13) | 0.0077 (13) | −0.0044 (13) |
C11 | 0.0197 (15) | 0.0327 (19) | 0.0276 (16) | −0.0018 (13) | 0.0091 (12) | −0.0004 (14) |
O12 | 0.0249 (11) | 0.0243 (12) | 0.0241 (10) | −0.0018 (9) | 0.0089 (9) | 0.0035 (9) |
O13 | 0.0259 (11) | 0.0168 (11) | 0.0353 (12) | −0.0031 (9) | 0.0088 (9) | −0.0014 (9) |
O14 | 0.0405 (14) | 0.0504 (17) | 0.0242 (12) | −0.0128 (12) | 0.0090 (10) | −0.0002 (11) |
O15 | 0.0172 (10) | 0.0130 (10) | 0.0331 (11) | 0.0000 (8) | 0.0074 (8) | 0.0008 (8) |
C16 | 0.0195 (14) | 0.0168 (15) | 0.0324 (16) | 0.0006 (12) | 0.0136 (12) | 0.0047 (12) |
C17 | 0.0244 (16) | 0.0195 (16) | 0.0342 (17) | −0.0043 (13) | 0.0115 (13) | −0.0036 (13) |
C18 | 0.0167 (14) | 0.0197 (16) | 0.0290 (15) | −0.0010 (12) | 0.0067 (12) | 0.0029 (12) |
O19 | 0.0170 (10) | 0.0147 (10) | 0.0360 (12) | −0.0007 (8) | 0.0101 (9) | 0.0014 (9) |
O20 | 0.0244 (12) | 0.0183 (11) | 0.0487 (14) | 0.0043 (9) | 0.0160 (10) | 0.0012 (10) |
O21 | 0.0236 (11) | 0.0200 (12) | 0.0466 (14) | −0.0066 (9) | 0.0170 (10) | −0.0046 (10) |
N1A | 0.0234 (13) | 0.0071 (11) | 0.0254 (12) | 0.0007 (10) | 0.0045 (10) | −0.0012 (9) |
C2A | 0.0202 (14) | 0.0125 (14) | 0.0207 (14) | −0.0037 (11) | 0.0018 (11) | 0.0001 (11) |
C3A | 0.0167 (13) | 0.0120 (14) | 0.0208 (13) | 0.0019 (11) | 0.0024 (11) | −0.0008 (11) |
C4A | 0.0180 (14) | 0.0114 (14) | 0.0159 (12) | 0.0007 (11) | −0.0004 (10) | 0.0009 (10) |
C5A | 0.0219 (15) | 0.0117 (14) | 0.0243 (14) | −0.0004 (11) | 0.0065 (11) | 0.0004 (11) |
C6A | 0.0225 (15) | 0.0133 (14) | 0.0269 (15) | 0.0034 (12) | 0.0074 (12) | −0.0015 (11) |
C7A | 0.0176 (13) | 0.0104 (13) | 0.0208 (13) | −0.0016 (11) | 0.0016 (11) | 0.0018 (11) |
C8A | 0.0155 (13) | 0.0107 (13) | 0.0203 (13) | −0.0025 (11) | 0.0020 (10) | 0.0018 (10) |
C9A | 0.0148 (13) | 0.0120 (13) | 0.0156 (12) | 0.0004 (10) | 0.0023 (10) | 0.0010 (10) |
C10A | 0.0153 (13) | 0.0141 (14) | 0.0180 (13) | −0.0024 (11) | 0.0033 (10) | 0.0012 (10) |
C11A | 0.0179 (13) | 0.0128 (14) | 0.0179 (13) | 0.0018 (11) | 0.0046 (10) | −0.0012 (10) |
N12A | 0.0196 (12) | 0.0109 (11) | 0.0204 (11) | −0.0005 (9) | 0.0049 (9) | 0.0005 (9) |
C13A | 0.0190 (14) | 0.0156 (14) | 0.0256 (14) | −0.0014 (11) | 0.0112 (11) | −0.0006 (11) |
C14A | 0.0188 (14) | 0.0120 (14) | 0.0233 (14) | 0.0001 (11) | 0.0077 (11) | −0.0004 (11) |
N1B | 0.0294 (14) | 0.0095 (12) | 0.0263 (13) | −0.0010 (10) | 0.0094 (11) | −0.0011 (10) |
C2B | 0.0212 (14) | 0.0163 (14) | 0.0178 (13) | −0.0036 (12) | 0.0038 (11) | −0.0013 (11) |
C3B | 0.0191 (14) | 0.0165 (14) | 0.0160 (13) | −0.0004 (11) | 0.0025 (10) | −0.0013 (11) |
C4B | 0.0215 (14) | 0.0171 (15) | 0.0159 (13) | −0.0018 (12) | 0.0029 (11) | −0.0022 (11) |
C5B | 0.0270 (16) | 0.0134 (15) | 0.0356 (17) | −0.0033 (12) | 0.0143 (13) | −0.0013 (12) |
C6B | 0.0291 (17) | 0.0163 (15) | 0.0395 (18) | 0.0010 (13) | 0.0195 (14) | −0.0032 (13) |
C7B | 0.0184 (14) | 0.0143 (14) | 0.0212 (13) | 0.0020 (11) | 0.0046 (11) | −0.0010 (11) |
C8B | 0.0165 (13) | 0.0141 (14) | 0.0239 (14) | 0.0025 (11) | 0.0044 (11) | −0.0016 (11) |
C9B | 0.0226 (15) | 0.0115 (14) | 0.0198 (13) | −0.0018 (11) | 0.0019 (11) | −0.0013 (11) |
C10B | 0.0216 (14) | 0.0117 (13) | 0.0168 (13) | −0.0013 (11) | 0.0009 (11) | −0.0001 (10) |
C11B | 0.0216 (14) | 0.0138 (14) | 0.0205 (14) | 0.0038 (12) | 0.0031 (11) | −0.0020 (11) |
N12B | 0.0261 (13) | 0.0117 (12) | 0.0290 (13) | −0.0022 (10) | 0.0054 (11) | −0.0004 (10) |
C13B | 0.0305 (17) | 0.0161 (16) | 0.0394 (18) | −0.0024 (13) | 0.0157 (14) | 0.0014 (13) |
C14B | 0.0255 (16) | 0.0147 (15) | 0.0340 (16) | 0.0001 (12) | 0.0114 (13) | −0.0017 (12) |
N1C | 0.0322 (14) | 0.0080 (11) | 0.0242 (12) | −0.0008 (10) | −0.0024 (10) | 0.0014 (10) |
C2C | 0.0281 (17) | 0.0173 (16) | 0.0362 (17) | −0.0011 (13) | 0.0019 (13) | 0.0032 (13) |
C3C | 0.0359 (18) | 0.0188 (16) | 0.0359 (18) | −0.0071 (14) | 0.0025 (14) | 0.0052 (13) |
C4C | 0.0403 (19) | 0.0150 (16) | 0.0241 (15) | −0.0044 (14) | −0.0060 (13) | 0.0039 (12) |
C5C | 0.050 (2) | 0.0192 (17) | 0.0255 (16) | 0.0113 (15) | 0.0036 (15) | −0.0046 (13) |
C6C | 0.0384 (18) | 0.0155 (15) | 0.0258 (15) | −0.0006 (14) | 0.0064 (13) | 0.0024 (12) |
C7C | 0.0319 (17) | 0.0254 (18) | 0.0297 (16) | −0.0034 (14) | 0.0038 (13) | 0.0025 (13) |
N1D | 0.0284 (19) | 0.0052 (15) | 0.0226 (17) | 0.000 | 0.0008 (14) | 0.000 |
C2D | 0.0281 (17) | 0.0285 (18) | 0.0255 (15) | −0.0056 (14) | 0.0049 (13) | −0.0006 (13) |
C3D | 0.065 (3) | 0.031 (2) | 0.0303 (18) | −0.032 (2) | −0.0060 (17) | 0.0091 (15) |
C4D | 0.102 (5) | 0.009 (2) | 0.025 (2) | 0.000 | −0.025 (3) | 0.000 |
C5D | 0.018 (3) | 0.013 (3) | 0.025 (3) | 0.002 (2) | 0.005 (2) | 0.003 (2) |
C6D | 0.022 (3) | 0.007 (3) | 0.019 (3) | −0.003 (2) | 0.005 (2) | −0.001 (2) |
C7D | 0.106 (5) | 0.008 (2) | 0.036 (3) | 0.000 | −0.037 (3) | 0.000 |
C8D | 0.074 (3) | 0.027 (2) | 0.0342 (19) | −0.031 (2) | −0.0228 (19) | 0.0147 (16) |
C9D | 0.0296 (17) | 0.0225 (17) | 0.0284 (16) | −0.0033 (14) | −0.0034 (13) | 0.0039 (13) |
N10D | 0.030 (2) | 0.0080 (17) | 0.0262 (18) | 0.000 | −0.0018 (15) | 0.000 |
O1S | 0.0392 (13) | 0.0251 (12) | 0.0301 (12) | −0.0085 (10) | 0.0058 (10) | 0.0030 (10) |
O2S | 0.0358 (13) | 0.0243 (12) | 0.0329 (12) | 0.0063 (10) | 0.0028 (10) | −0.0013 (10) |
O3S | 0.0387 (14) | 0.0327 (14) | 0.0452 (15) | 0.0008 (11) | 0.0080 (11) | 0.0039 (11) |
O4S | 0.0355 (14) | 0.0308 (14) | 0.0641 (18) | 0.0004 (11) | 0.0097 (13) | 0.0010 (13) |
O5S | 0.0463 (17) | 0.0338 (16) | 0.078 (2) | 0.0045 (13) | 0.0124 (15) | 0.0050 (14) |
O6S | 0.0590 (19) | 0.059 (2) | 0.0483 (17) | −0.0164 (16) | −0.0087 (14) | 0.0011 (15) |
O7S | 0.064 (2) | 0.067 (2) | 0.088 (3) | −0.0015 (19) | 0.0240 (19) | 0.008 (2) |
O8S | 0.028 (8) | 0.017 (4) | 0.034 (4) | −0.005 (3) | −0.001 (3) | 0.010 (3) |
O8S' | 0.027 (3) | 0.010 (3) | 0.011 (3) | 0.006 (2) | 0.002 (2) | 0.004 (2) |
O8S" | 0.026 (8) | 0.012 (3) | 0.024 (3) | −0.005 (3) | 0.001 (3) | 0.006 (2) |
Cr1—O19 | 1.959 (2) | C7B—C8B | 1.338 (4) |
Cr1—O12 | 1.961 (2) | C7B—H7B | 0.9500 |
Cr1—O5 | 1.962 (2) | C8B—C9B | 1.464 (4) |
Cr1—O8 | 1.963 (2) | C8B—H8B | 0.9500 |
Cr1—O15 | 1.970 (2) | C9B—C10B | 1.402 (4) |
Cr1—O1 | 1.974 (2) | C9B—C14B | 1.403 (4) |
O1—C2 | 1.273 (4) | C10B—C11B | 1.385 (4) |
C2—O6 | 1.247 (4) | C10B—H10B | 0.9500 |
C2—C3 | 1.524 (4) | C11B—N12B | 1.347 (4) |
C3—C4 | 1.524 (4) | C11B—H11B | 0.9500 |
C3—H31 | 0.9900 | N12B—C13B | 1.332 (4) |
C3—H32 | 0.9900 | C13B—C14B | 1.383 (4) |
C4—O7 | 1.233 (4) | C13B—H13B | 0.9500 |
C4—O5 | 1.291 (4) | C14B—H14B | 0.9500 |
O8—C9 | 1.283 (4) | N1C—C2C | 1.340 (4) |
C9—O13 | 1.237 (4) | N1C—C6C | 1.341 (4) |
C9—C10 | 1.524 (4) | N1C—H1C | 0.8800 |
C10—C11 | 1.526 (5) | C2C—C3C | 1.377 (5) |
C10—H101 | 0.9900 | C2C—H2C | 0.9500 |
C10—H102 | 0.9900 | C3C—C4C | 1.376 (5) |
C11—O14 | 1.239 (4) | C3C—H3C | 0.9500 |
C11—O12 | 1.275 (4) | C4C—C5C | 1.403 (5) |
O15—C16 | 1.285 (4) | C4C—C7C | 1.479 (5) |
C16—O20 | 1.235 (4) | C5C—C6C | 1.386 (5) |
C16—C17 | 1.527 (4) | C5C—H5C | 0.9500 |
C17—C18 | 1.521 (4) | C6C—H6C | 0.9500 |
C17—H171 | 0.9900 | C7C—C7Ci | 1.324 (7) |
C17—H172 | 0.9900 | C7C—H7C | 0.9500 |
C18—O21 | 1.235 (4) | N1D—C2D | 1.330 (4) |
C18—O19 | 1.282 (4) | N1D—C2Dii | 1.330 (4) |
N1A—C6A | 1.337 (4) | N1D—H1D | 0.8800 |
N1A—C2A | 1.343 (4) | C2D—C3D | 1.375 (5) |
N1A—H1A | 0.8800 | C2D—H2D | 0.9500 |
C2A—C3A | 1.380 (4) | C3D—C4D | 1.388 (5) |
C2A—H2A | 0.9500 | C3D—H3D | 0.9500 |
C3A—C4A | 1.399 (4) | C4D—C3Dii | 1.388 (5) |
C3A—H3A | 0.9500 | C4D—C5D | 1.533 (8) |
C4A—C5A | 1.398 (4) | C5D—C6D | 1.319 (8) |
C4A—C7A | 1.468 (4) | C5D—H5D | 0.9500 |
C5A—C6A | 1.383 (4) | C6D—C7D | 1.535 (7) |
C5A—H5A | 0.9500 | C6D—H6D | 0.9500 |
C6A—H6A | 0.9500 | C7D—C8Dii | 1.387 (6) |
C7A—C8A | 1.330 (4) | C7D—C8D | 1.387 (6) |
C7A—H7A | 0.9500 | C8D—C9D | 1.378 (5) |
C8A—C9A | 1.464 (4) | C8D—H8D | 0.9500 |
C8A—H8A | 0.9500 | C9D—N10D | 1.333 (4) |
C9A—C10A | 1.398 (4) | C9D—H9D | 0.9500 |
C9A—C14A | 1.404 (4) | N10D—C9Dii | 1.333 (4) |
C10A—C11A | 1.379 (4) | O1S—H1S1 | 0.8983 |
C10A—H10A | 0.9500 | O1S—H1S2 | 0.8874 |
C11A—N12A | 1.341 (4) | O2S—H2S1 | 0.9094 |
C11A—H11A | 0.9500 | O2S—H2S2 | 0.9118 |
N12A—C13A | 1.343 (4) | O3S—H3S1 | 0.8601 |
C13A—C14A | 1.375 (4) | O3S—H3S2 | 0.8598 |
C13A—H13A | 0.9500 | O4S—H4S1 | 0.9323 |
C14A—H14A | 0.9500 | O4S—H4S2 | 0.9267 |
N1B—C2B | 1.342 (4) | O5S—H5S1 | 0.9009 |
N1B—C6B | 1.345 (4) | O5S—H5S2 | 0.9050 |
N1B—H1B | 0.8800 | O6S—H6S1 | 0.8891 |
C2B—C3B | 1.372 (4) | O6S—H6S2 | 0.8917 |
C2B—H2B | 0.9500 | O7S—H7S1 | 0.9216 |
C3B—C4B | 1.398 (4) | O7S—H7S2 | 0.9137 |
C3B—H3B | 0.9500 | O8S—H8S1 | 0.8987 |
C4B—C5B | 1.400 (4) | O8S—H8S2 | 0.8885 |
C4B—C7B | 1.463 (4) | O8S'—H8S3 | 0.8844 |
C5B—C6B | 1.375 (4) | O8S'—H8S4 | 0.8730 |
C5B—H5B | 0.9500 | O8S"—H8S5 | 0.9164 |
C6B—H6B | 0.9500 | O8S"—H8S6 | 0.8784 |
O19—Cr1—O12 | 89.82 (9) | C2B—N1B—H1B | 119.2 |
O19—Cr1—O5 | 89.52 (9) | C6B—N1B—H1B | 119.2 |
O12—Cr1—O5 | 89.72 (9) | N1B—C2B—C3B | 120.5 (3) |
O19—Cr1—O8 | 178.32 (9) | N1B—C2B—H2B | 119.8 |
O12—Cr1—O8 | 88.50 (9) | C3B—C2B—H2B | 119.8 |
O5—Cr1—O8 | 90.38 (9) | C2B—C3B—C4B | 119.9 (3) |
O19—Cr1—O15 | 89.47 (9) | C2B—C3B—H3B | 120.1 |
O12—Cr1—O15 | 89.99 (9) | C4B—C3B—H3B | 120.1 |
O5—Cr1—O15 | 178.95 (9) | C3B—C4B—C5B | 118.0 (3) |
O8—Cr1—O15 | 90.62 (8) | C3B—C4B—C7B | 119.4 (3) |
O19—Cr1—O1 | 92.81 (9) | C5B—C4B—C7B | 122.6 (3) |
O12—Cr1—O1 | 176.93 (9) | C6B—C5B—C4B | 119.8 (3) |
O5—Cr1—O1 | 88.72 (9) | C6B—C5B—H5B | 120.1 |
O8—Cr1—O1 | 88.87 (9) | C4B—C5B—H5B | 120.1 |
O15—Cr1—O1 | 91.61 (9) | N1B—C6B—C5B | 120.3 (3) |
C2—O1—Cr1 | 125.50 (19) | N1B—C6B—H6B | 119.9 |
O6—C2—O1 | 121.9 (3) | C5B—C6B—H6B | 119.9 |
O6—C2—C3 | 117.4 (3) | C8B—C7B—C4B | 123.9 (3) |
O1—C2—C3 | 120.7 (3) | C8B—C7B—H7B | 118.0 |
C4—C3—C2 | 118.7 (3) | C4B—C7B—H7B | 118.1 |
C4—C3—H31 | 107.7 | C7B—C8B—C9B | 125.1 (3) |
C2—C3—H31 | 107.7 | C7B—C8B—H8B | 117.5 |
C4—C3—H32 | 107.7 | C9B—C8B—H8B | 117.5 |
C2—C3—H32 | 107.7 | C10B—C9B—C14B | 117.3 (3) |
H31—C3—H32 | 107.1 | C10B—C9B—C8B | 123.4 (3) |
O7—C4—O5 | 122.5 (3) | C14B—C9B—C8B | 119.3 (3) |
O7—C4—C3 | 118.5 (3) | C11B—C10B—C9B | 118.9 (3) |
O5—C4—C3 | 118.9 (3) | C11B—C10B—H10B | 120.5 |
C4—O5—Cr1 | 125.84 (19) | C9B—C10B—H10B | 120.5 |
C9—O8—Cr1 | 125.22 (18) | N12B—C11B—C10B | 123.2 (3) |
O13—C9—O8 | 122.7 (3) | N12B—C11B—H11B | 118.4 |
O13—C9—C10 | 118.8 (3) | C10B—C11B—H11B | 118.4 |
O8—C9—C10 | 118.5 (3) | C13B—N12B—C11B | 117.9 (3) |
C9—C10—C11 | 118.4 (3) | N12B—C13B—C14B | 123.0 (3) |
C9—C10—H101 | 107.7 | N12B—C13B—H13B | 118.5 |
C11—C10—H101 | 107.7 | C14B—C13B—H13B | 118.5 |
C9—C10—H102 | 107.7 | C13B—C14B—C9B | 119.5 (3) |
C11—C10—H102 | 107.7 | C13B—C14B—H14B | 120.3 |
H101—C10—H102 | 107.1 | C9B—C14B—H14B | 120.3 |
O14—C11—O12 | 122.3 (3) | C2C—N1C—C6C | 119.9 (3) |
O14—C11—C10 | 117.7 (3) | C2C—N1C—H1C | 120.1 |
O12—C11—C10 | 119.9 (3) | C6C—N1C—H1C | 120.1 |
C11—O12—Cr1 | 125.8 (2) | N1C—C2C—C3C | 122.2 (3) |
C16—O15—Cr1 | 126.86 (19) | N1C—C2C—H2C | 118.9 |
O20—C16—O15 | 123.4 (3) | C3C—C2C—H2C | 118.9 |
O20—C16—C17 | 119.0 (3) | C4C—C3C—C2C | 119.4 (3) |
O15—C16—C17 | 117.5 (3) | C4C—C3C—H3C | 120.3 |
C18—C17—C16 | 114.4 (3) | C2C—C3C—H3C | 120.3 |
C18—C17—H171 | 108.7 | C3C—C4C—C5C | 118.1 (3) |
C16—C17—H171 | 108.7 | C3C—C4C—C7C | 117.5 (3) |
C18—C17—H172 | 108.7 | C5C—C4C—C7C | 124.3 (3) |
C16—C17—H172 | 108.7 | C6C—C5C—C4C | 119.8 (3) |
H171—C17—H172 | 107.6 | C6C—C5C—H5C | 120.1 |
O21—C18—O19 | 123.5 (3) | C4C—C5C—H5C | 120.1 |
O21—C18—C17 | 118.8 (3) | N1C—C6C—C5C | 120.6 (3) |
O19—C18—C17 | 117.7 (3) | N1C—C6C—H6C | 119.7 |
C18—O19—Cr1 | 127.19 (19) | C5C—C6C—H6C | 119.7 |
C6A—N1A—C2A | 118.2 (2) | C7Ci—C7C—C4C | 124.5 (4) |
C6A—N1A—H1A | 120.9 | C7Ci—C7C—H7C | 117.7 |
C2A—N1A—H1A | 120.9 | C4C—C7C—H7C | 117.7 |
N1A—C2A—C3A | 123.3 (3) | C2D—N1D—C2Dii | 121.8 (4) |
N1A—C2A—H2A | 118.4 | C2D—N1D—H1D | 119.1 |
C3A—C2A—H2A | 118.4 | C2Dii—N1D—H1D | 119.1 |
C2A—C3A—C4A | 119.0 (3) | N1D—C2D—C3D | 120.2 (3) |
C2A—C3A—H3A | 120.5 | N1D—C2D—H2D | 119.9 |
C4A—C3A—H3A | 120.5 | C3D—C2D—H2D | 119.9 |
C5A—C4A—C3A | 117.2 (3) | C2D—C3D—C4D | 120.0 (4) |
C5A—C4A—C7A | 119.9 (3) | C2D—C3D—H3D | 120.0 |
C3A—C4A—C7A | 123.0 (3) | C4D—C3D—H3D | 120.0 |
C6A—C5A—C4A | 120.2 (3) | C3D—C4D—C3Dii | 117.7 (4) |
C6A—C5A—H5A | 119.9 | C3D—C4D—C5D | 102.7 (3) |
C4A—C5A—H5A | 119.9 | C3Dii—C4D—C5D | 139.6 (3) |
N1A—C6A—C5A | 122.1 (3) | C6D—C5D—C4D | 114.2 (5) |
N1A—C6A—H6A | 118.9 | C6D—C5D—H5D | 122.9 |
C5A—C6A—H6A | 118.9 | C4D—C5D—H5D | 122.9 |
C8A—C7A—C4A | 125.1 (3) | C5D—C6D—C7D | 114.3 (5) |
C8A—C7A—H7A | 117.4 | C5D—C6D—H6D | 122.9 |
C4A—C7A—H7A | 117.4 | C7D—C6D—H6D | 122.9 |
C7A—C8A—C9A | 123.9 (3) | C8Dii—C7D—C8D | 117.9 (5) |
C7A—C8A—H8A | 118.0 | C8Dii—C7D—C6D | 139.1 (3) |
C9A—C8A—H8A | 118.0 | C8D—C7D—C6D | 102.9 (3) |
C10A—C9A—C14A | 117.8 (3) | C9D—C8D—C7D | 119.2 (4) |
C10A—C9A—C8A | 120.1 (2) | C9D—C8D—H8D | 120.4 |
C14A—C9A—C8A | 122.0 (3) | C7D—C8D—H8D | 120.4 |
C11A—C10A—C9A | 120.1 (3) | N10D—C9D—C8D | 122.8 (4) |
C11A—C10A—H10A | 119.9 | N10D—C9D—H9D | 118.6 |
C9A—C10A—H10A | 119.9 | C8D—C9D—H9D | 118.6 |
N12A—C11A—C10A | 120.1 (3) | C9D—N10D—C9Dii | 118.1 (4) |
N12A—C11A—H11A | 119.9 | H1S1—O1S—H1S2 | 100.3 |
C10A—C11A—H11A | 119.9 | H2S1—O2S—H2S2 | 97.7 |
C11A—N12A—C13A | 121.6 (2) | H3S1—O3S—H3S2 | 110.9 |
N12A—C13A—C14A | 120.6 (3) | H4S1—O4S—H4S2 | 87.9 |
N12A—C13A—H13A | 119.7 | H5S1—O5S—H5S2 | 102.4 |
C14A—C13A—H13A | 119.7 | H6S1—O6S—H6S2 | 102.4 |
C13A—C14A—C9A | 119.7 (3) | H7S1—O7S—H7S2 | 94.8 |
C13A—C14A—H14A | 120.2 | H8S1—O8S—H8S2 | 97.6 |
C9A—C14A—H14A | 120.2 | H8S3—O8S'—H8S4 | 102.2 |
C2B—N1B—C6B | 121.5 (3) | H8S5—O8S"—H8S6 | 98.5 |
O19—Cr1—O1—C2 | −124.0 (2) | C3A—C4A—C7A—C8A | −9.8 (4) |
O8—Cr1—O1—C2 | 55.9 (2) | C4A—C7A—C8A—C9A | −177.0 (3) |
O15—Cr1—O1—C2 | 146.4 (2) | C7A—C8A—C9A—C10A | −169.5 (3) |
Cr1—O1—C2—O6 | −173.8 (2) | C7A—C8A—C9A—C14A | 11.5 (4) |
Cr1—O1—C2—C3 | 4.9 (4) | C14A—C9A—C10A—C11A | −0.8 (4) |
O6—C2—C3—C4 | −146.7 (3) | C8A—C9A—C10A—C11A | −179.9 (3) |
O1—C2—C3—C4 | 34.5 (4) | C9A—C10A—C11A—N12A | 0.1 (4) |
C2—C3—C4—O7 | 152.9 (3) | C10A—C11A—N12A—C13A | 0.6 (4) |
C2—C3—C4—O5 | −28.6 (4) | C11A—N12A—C13A—C14A | −0.6 (4) |
O7—C4—O5—Cr1 | 162.7 (2) | N12A—C13A—C14A—C9A | −0.1 (4) |
C3—C4—O5—Cr1 | −15.7 (4) | C10A—C9A—C14A—C13A | 0.8 (4) |
O19—Cr1—O5—C4 | 133.4 (2) | C8A—C9A—C14A—C13A | 179.9 (3) |
O12—Cr1—O5—C4 | −136.8 (2) | C6B—N1B—C2B—C3B | 1.6 (4) |
O8—Cr1—O5—C4 | −48.3 (2) | N1B—C2B—C3B—C4B | −0.1 (4) |
O1—Cr1—O5—C4 | 40.6 (2) | C2B—C3B—C4B—C5B | −1.6 (4) |
O12—Cr1—O8—C9 | 44.0 (2) | C2B—C3B—C4B—C7B | 179.6 (3) |
O5—Cr1—O8—C9 | −45.7 (2) | C3B—C4B—C5B—C6B | 2.0 (5) |
O15—Cr1—O8—C9 | 133.9 (2) | C7B—C4B—C5B—C6B | −179.3 (3) |
O1—Cr1—O8—C9 | −134.5 (2) | C2B—N1B—C6B—C5B | −1.1 (5) |
Cr1—O8—C9—O13 | 158.8 (2) | C4B—C5B—C6B—N1B | −0.7 (5) |
Cr1—O8—C9—C10 | −20.2 (4) | C3B—C4B—C7B—C8B | −167.9 (3) |
O13—C9—C10—C11 | 153.7 (3) | C5B—C4B—C7B—C8B | 13.4 (5) |
O8—C9—C10—C11 | −27.2 (4) | C4B—C7B—C8B—C9B | −178.2 (3) |
C9—C10—C11—O14 | −144.4 (3) | C7B—C8B—C9B—C10B | −6.2 (5) |
C9—C10—C11—O12 | 37.9 (4) | C7B—C8B—C9B—C14B | 172.6 (3) |
O14—C11—O12—Cr1 | −177.0 (2) | C14B—C9B—C10B—C11B | −2.2 (4) |
C10—C11—O12—Cr1 | 0.6 (4) | C8B—C9B—C10B—C11B | 176.7 (3) |
O19—Cr1—O12—C11 | 146.9 (2) | C9B—C10B—C11B—N12B | 0.0 (4) |
O5—Cr1—O12—C11 | 57.4 (2) | C10B—C11B—N12B—C13B | 1.5 (4) |
O8—Cr1—O12—C11 | −33.0 (2) | C11B—N12B—C13B—C14B | −0.8 (5) |
O15—Cr1—O12—C11 | −123.7 (2) | N12B—C13B—C14B—C9B | −1.4 (5) |
O19—Cr1—O15—C16 | −27.8 (2) | C10B—C9B—C14B—C13B | 2.8 (4) |
O12—Cr1—O15—C16 | −117.6 (2) | C8B—C9B—C14B—C13B | −176.1 (3) |
O8—Cr1—O15—C16 | 153.9 (2) | C6C—N1C—C2C—C3C | −1.0 (5) |
O1—Cr1—O15—C16 | 65.0 (2) | N1C—C2C—C3C—C4C | −0.4 (5) |
Cr1—O15—C16—O20 | 178.7 (2) | C2C—C3C—C4C—C5C | 1.3 (5) |
Cr1—O15—C16—C17 | −4.7 (4) | C2C—C3C—C4C—C7C | −178.7 (3) |
O20—C16—C17—C18 | −134.0 (3) | C3C—C4C—C5C—C6C | −0.8 (5) |
O15—C16—C17—C18 | 49.3 (4) | C7C—C4C—C5C—C6C | 179.2 (3) |
C16—C17—C18—O21 | 132.7 (3) | C2C—N1C—C6C—C5C | 1.5 (5) |
C16—C17—C18—O19 | −50.0 (4) | C4C—C5C—C6C—N1C | −0.6 (5) |
O21—C18—O19—Cr1 | −177.1 (2) | C3C—C4C—C7C—C7Ci | −172.0 (4) |
C17—C18—O19—Cr1 | 5.7 (4) | C5C—C4C—C7C—C7Ci | 8.0 (6) |
O12—Cr1—O19—C18 | 117.3 (2) | C2Dii—N1D—C2D—C3D | 0.3 (2) |
O5—Cr1—O19—C18 | −153.0 (3) | N1D—C2D—C3D—C4D | −0.7 (5) |
O15—Cr1—O19—C18 | 27.3 (2) | C2D—C3D—C4D—C3Dii | 0.3 (2) |
O1—Cr1—O19—C18 | −64.3 (3) | C2D—C3D—C4D—C5D | −179.1 (4) |
C6A—N1A—C2A—C3A | 1.1 (4) | C3D—C4D—C5D—C6D | −177.1 (4) |
N1A—C2A—C3A—C4A | 0.3 (4) | C3Dii—C4D—C5D—C6D | 3.7 (7) |
C2A—C3A—C4A—C5A | −2.2 (4) | C4D—C5D—C6D—C7D | −178.9 (3) |
C2A—C3A—C4A—C7A | 176.3 (3) | C5D—C6D—C7D—C8Dii | 15.1 (7) |
C3A—C4A—C5A—C6A | 2.8 (4) | C5D—C6D—C7D—C8D | −169.5 (4) |
C7A—C4A—C5A—C6A | −175.8 (3) | C8Dii—C7D—C8D—C9D | −0.1 (2) |
C2A—N1A—C6A—C5A | −0.5 (4) | C6D—C7D—C8D—C9D | −176.7 (3) |
C4A—C5A—C6A—N1A | −1.5 (5) | C7D—C8D—C9D—N10D | 0.1 (5) |
C5A—C4A—C7A—C8A | 168.7 (3) | C8D—C9D—N10D—C9Dii | −0.1 (2) |
Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x+1, y, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
N1A—H1A···N12Aiii | 0.88 | 1.84 | 2.715 (3) | 174 |
N1B—H1B···N12Biv | 0.88 | 1.82 | 2.702 (4) | 175 |
N1C—H1C···N1Cv | 0.88 | 1.78 | 2.664 (5) | 179 |
N1D—H1D···N10Div | 0.88 | 1.79 | 2.674 (5) | 180 |
O1S—H1S1···O6 | 0.90 | 1.94 | 2.802 (3) | 161 |
O2S—H2S1···O6 | 0.91 | 1.83 | 2.733 (3) | 176 |
O2S—H2S2···O3S | 0.91 | 1.88 | 2.784 (4) | 174 |
O3S—H3S1···O1S | 0.86 | 1.92 | 2.770 (4) | 168 |
O4S—H4S1···O5S | 0.93 | 2.53 | 3.368 (4) | 149 |
O4S—H4S2···O20iv | 0.93 | 1.93 | 2.853 (4) | 172 |
O5S—H5S1···O21iv | 0.90 | 1.97 | 2.838 (4) | 161 |
O5S—H5S2···O7S | 0.90 | 1.80 | 2.692 (5) | 169 |
O6S—H6S1···O14 | 0.89 | 1.84 | 2.722 (4) | 174 |
O8S′—H8S3···O8Svi | 0.88 | 1.87 | 2.751 (10) | 174 |
O8S′—H8S4···O14 | 0.87 | 1.81 | 2.632 (6) | 156 |
Symmetry codes: (iii) x, y+1, z; (iv) x, y−1, z; (v) −x+1/2, −y+3/2, −z; (vi) −x, −y+1, −z. |
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