Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803023018/su6052sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803023018/su6052Isup2.hkl |
CCDC reference: 226657
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.033
- wR factor = 0.082
- Data-to-parameter ratio = 17.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.03 PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 20 Ang. PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl4 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl5 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 2.00 Perc. PLAT417_ALERT_2_C Short Inter D-H..H-D H5OA .. H1WA = 2.12 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H3WA = 2.13 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H2B .. H2WB = 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 46 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 Cl O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 8 Cl O4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1997-2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Nd(C16H36N4O4)(H2O)](ClO4)3·1.25H2O | F(000) = 3372 |
Mr = 831.61 | Dx = 1.837 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 13799 reflections |
a = 17.3365 (2) Å | θ = 2.6–27.5° |
b = 20.7247 (2) Å | µ = 2.08 mm−1 |
c = 17.8135 (2) Å | T = 150 K |
β = 109.969 (1)° | Block, purple |
V = 6015.48 (11) Å3 | 0.36 × 0.32 × 0.32 mm |
Z = 8 |
Nonius KappaCCD diffractometer | 13750 independent reflections |
Radiation source: fine-focus sealed tube | 11579 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
Detector resolution: 9 pixels mm-1 | θmax = 27.5°, θmin = 2.6° |
φ scans, and ω scans with κ offsets | h = −22→22 |
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997) | k = −26→26 |
Tmin = 0.485, Tmax = 0.517 | l = −23→21 |
60586 measured 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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.082 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0246P)2 + 16.909P] where P = (Fo2 + 2Fc2)/3 |
13750 reflections | (Δ/σ)max = 0.001 |
798 parameters | Δρmax = 2.07 e Å−3 |
11 restraints | Δρmin = −1.02 e Å−3 |
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. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Nd1A | 0.733533 (10) | 0.138413 (8) | 0.985022 (9) | 0.01511 (5) | |
O1A | 0.78267 (14) | 0.24532 (11) | 1.03881 (14) | 0.0237 (5) | |
H1A | 0.7459 | 0.2801 | 1.0179 | 0.028* | |
O2A | 0.79713 (15) | 0.16731 (11) | 0.88443 (14) | 0.0241 (5) | |
H2A | 0.7831 | 0.2083 | 0.8596 | 0.029* | |
O3A | 0.63793 (17) | 0.09180 (13) | 0.85991 (14) | 0.0323 (6) | |
H3A | 0.6341 | 0.1139 | 0.8121 | 0.039* | |
O4A | 0.61024 (15) | 0.17394 (12) | 1.01161 (14) | 0.0271 (5) | |
H4A | 0.5666 | 0.1902 | 0.9672 | 0.033* | |
O5A | 0.65251 (17) | 0.22310 (13) | 0.88870 (15) | 0.0290 (6) | |
H5OA | 0.650 | 0.2608 | 0.905 | 0.041 (13)* | |
H5OB | 0.642 | 0.225 | 0.8390 | 0.057 (16)* | |
N1A | 0.87582 (17) | 0.14321 (13) | 1.10938 (16) | 0.0212 (6) | |
N2A | 0.84669 (18) | 0.05643 (13) | 0.96893 (17) | 0.0228 (6) | |
N3A | 0.71897 (18) | 0.10153 (13) | 1.12493 (17) | 0.0223 (6) | |
N4A | 0.68956 (19) | 0.01419 (13) | 0.98612 (17) | 0.0246 (6) | |
C1A | 0.9308 (2) | 0.08905 (18) | 1.1074 (2) | 0.0284 (8) | |
H1AA | 0.9135 | 0.0499 | 1.1292 | 0.034* | |
H1AB | 0.9875 | 0.0996 | 1.1419 | 0.034* | |
C2A | 0.9297 (2) | 0.07520 (18) | 1.0230 (2) | 0.0276 (7) | |
H2AA | 0.9479 | 0.1141 | 1.0015 | 0.033* | |
H2AB | 0.9689 | 0.0400 | 1.0248 | 0.033* | |
C3A | 0.8298 (2) | −0.01152 (17) | 0.9863 (2) | 0.0294 (8) | |
H3AA | 0.8500 | −0.0183 | 1.0448 | 0.035* | |
H3AB | 0.8604 | −0.0411 | 0.9630 | 0.035* | |
C4A | 0.7396 (2) | −0.02803 (17) | 0.9531 (2) | 0.0288 (8) | |
H4AA | 0.7200 | −0.0236 | 0.8943 | 0.035* | |
H4AB | 0.7319 | −0.0736 | 0.9659 | 0.035* | |
C5A | 0.6977 (3) | −0.00850 (17) | 1.0677 (2) | 0.0302 (8) | |
H5AA | 0.7558 | −0.0195 | 1.0970 | 0.036* | |
H5AB | 0.6647 | −0.0482 | 1.0634 | 0.036* | |
C6A | 0.6698 (2) | 0.04157 (17) | 1.1147 (2) | 0.0275 (8) | |
H6AA | 0.6112 | 0.0517 | 1.0865 | 0.033* | |
H6AB | 0.6751 | 0.0238 | 1.1678 | 0.033* | |
C7A | 0.7995 (2) | 0.09037 (17) | 1.1884 (2) | 0.0255 (7) | |
H7AA | 0.8204 | 0.0473 | 1.1808 | 0.031* | |
H7AB | 0.7922 | 0.0907 | 1.2411 | 0.031* | |
C8A | 0.8620 (2) | 0.14109 (17) | 1.18752 (19) | 0.0241 (7) | |
H8AA | 0.8427 | 0.1839 | 1.1984 | 0.029* | |
H8AB | 0.9146 | 0.1317 | 1.2306 | 0.029* | |
C9A | 0.8601 (2) | 0.26210 (17) | 1.0980 (2) | 0.0250 (7) | |
H9AA | 0.8533 | 0.2704 | 1.1501 | 0.030* | |
H9AB | 0.8828 | 0.3014 | 1.0816 | 0.030* | |
C10A | 0.9165 (2) | 0.20559 (16) | 1.1042 (2) | 0.0236 (7) | |
H10A | 0.9342 | 0.2049 | 1.0569 | 0.028* | |
H10B | 0.9661 | 0.2108 | 1.1523 | 0.028* | |
C11A | 0.8530 (2) | 0.12872 (17) | 0.8596 (2) | 0.0256 (7) | |
H11A | 0.9100 | 0.1441 | 0.8854 | 0.031* | |
H11B | 0.8390 | 0.1313 | 0.8009 | 0.031* | |
C12A | 0.8446 (2) | 0.06055 (17) | 0.8843 (2) | 0.0268 (7) | |
H12A | 0.7921 | 0.0424 | 0.8485 | 0.032* | |
H12B | 0.8898 | 0.0342 | 0.8784 | 0.032* | |
C13A | 0.5876 (2) | 0.03544 (17) | 0.8508 (2) | 0.0290 (8) | |
H13A | 0.6033 | 0.0026 | 0.8184 | 0.035* | |
H13B | 0.5290 | 0.0466 | 0.8240 | 0.035* | |
C14A | 0.6016 (2) | 0.00979 (17) | 0.9347 (2) | 0.0286 (8) | |
H14A | 0.5679 | 0.0349 | 0.9594 | 0.034* | |
H14B | 0.5837 | −0.0358 | 0.9313 | 0.034* | |
C15A | 0.5965 (2) | 0.17293 (18) | 1.0870 (2) | 0.0259 (7) | |
H15A | 0.5544 | 0.1404 | 1.0859 | 0.031* | |
H15B | 0.5774 | 0.2157 | 1.0982 | 0.031* | |
C16A | 0.6770 (2) | 0.15609 (17) | 1.1502 (2) | 0.0254 (7) | |
H16A | 0.7132 | 0.1944 | 1.1617 | 0.030* | |
H16B | 0.6672 | 0.1441 | 1.2000 | 0.030* | |
Nd1B | 0.245253 (10) | 0.352088 (8) | 0.993684 (9) | 0.01539 (5) | |
O1B | 0.16418 (17) | 0.28775 (11) | 1.05465 (16) | 0.0299 (6) | |
H1B | 0.1700 | 0.2422 | 1.0531 | 0.036* | |
O2B | 0.11598 (15) | 0.35878 (11) | 0.88130 (14) | 0.0261 (5) | |
H2B | 0.0828 | 0.3211 | 0.8705 | 0.031* | |
O3B | 0.29512 (15) | 0.33842 (12) | 0.88202 (14) | 0.0257 (5) | |
H3B | 0.2620 | 0.3129 | 0.8387 | 0.031* | |
O4B | 0.34703 (15) | 0.26793 (12) | 1.05788 (14) | 0.0259 (5) | |
H4B | 0.3530 | 0.2346 | 1.0236 | 0.031* | |
O5B | 0.20647 (16) | 0.24145 (12) | 0.92671 (15) | 0.0265 (5) | |
H5OC | 0.235 | 0.225 | 0.902 | 0.064 (17)* | |
H5OD | 0.157 | 0.230 | 0.907 | 0.08 (2)* | |
N1B | 0.17744 (17) | 0.41560 (13) | 1.08748 (17) | 0.0214 (6) | |
N2B | 0.19126 (17) | 0.47049 (13) | 0.93883 (16) | 0.0206 (6) | |
N3B | 0.35323 (17) | 0.37651 (13) | 1.14038 (16) | 0.0211 (6) | |
N4B | 0.36586 (17) | 0.43128 (13) | 0.98945 (16) | 0.0219 (6) | |
C1B | 0.1613 (2) | 0.48490 (16) | 1.0647 (2) | 0.0273 (7) | |
H1BA | 0.2124 | 0.5099 | 1.0891 | 0.033* | |
H1BB | 0.1197 | 0.5018 | 1.0864 | 0.033* | |
C2B | 0.1311 (2) | 0.49469 (17) | 0.9753 (2) | 0.0266 (7) | |
H2BA | 0.0783 | 0.4717 | 0.9511 | 0.032* | |
H2BB | 0.1212 | 0.5412 | 0.9633 | 0.032* | |
C3B | 0.2597 (2) | 0.51746 (16) | 0.9545 (2) | 0.0273 (7) | |
H3BA | 0.2767 | 0.5318 | 1.0108 | 0.033* | |
H3BB | 0.2403 | 0.5558 | 0.9201 | 0.033* | |
C4B | 0.3333 (2) | 0.48874 (16) | 0.9386 (2) | 0.0274 (7) | |
H4BA | 0.3171 | 0.4762 | 0.8816 | 0.033* | |
H4BB | 0.3771 | 0.5217 | 0.9492 | 0.033* | |
C5B | 0.4168 (2) | 0.45374 (17) | 1.0708 (2) | 0.0270 (7) | |
H5BA | 0.3890 | 0.4907 | 1.0860 | 0.032* | |
H5BB | 0.4704 | 0.4691 | 1.0694 | 0.032* | |
C6B | 0.4316 (2) | 0.40161 (18) | 1.1337 (2) | 0.0271 (7) | |
H6BA | 0.4619 | 0.3655 | 1.1202 | 0.033* | |
H6BB | 0.4662 | 0.4192 | 1.1860 | 0.033* | |
C7B | 0.3200 (2) | 0.42416 (17) | 1.1841 (2) | 0.0249 (7) | |
H7BA | 0.3256 | 0.4681 | 1.1649 | 0.030* | |
H7BB | 0.3527 | 0.4222 | 1.2417 | 0.030* | |
C8B | 0.2304 (2) | 0.41170 (18) | 1.1728 (2) | 0.0258 (7) | |
H8BA | 0.2250 | 0.3683 | 1.1938 | 0.031* | |
H8BB | 0.2116 | 0.4438 | 1.2040 | 0.031* | |
C9B | 0.1085 (2) | 0.31148 (17) | 1.0927 (2) | 0.0266 (7) | |
H9BA | 0.1315 | 0.3043 | 1.1511 | 0.032* | |
H9BB | 0.0550 | 0.2889 | 1.0714 | 0.032* | |
C10B | 0.0977 (2) | 0.38228 (17) | 1.0747 (2) | 0.0260 (7) | |
H10C | 0.0617 | 0.3883 | 1.0185 | 0.031* | |
H10D | 0.0703 | 0.4023 | 1.1094 | 0.031* | |
C11B | 0.0845 (2) | 0.41302 (17) | 0.8299 (2) | 0.0257 (7) | |
H11C | 0.0343 | 0.4297 | 0.8377 | 0.031* | |
H11D | 0.0705 | 0.4000 | 0.7733 | 0.031* | |
C12B | 0.1501 (2) | 0.46420 (16) | 0.8508 (2) | 0.0256 (7) | |
H12C | 0.1916 | 0.4532 | 0.8260 | 0.031* | |
H12D | 0.1253 | 0.5061 | 0.8286 | 0.031* | |
C13B | 0.3692 (2) | 0.36461 (17) | 0.8743 (2) | 0.0256 (7) | |
H13C | 0.3558 | 0.3988 | 0.8330 | 0.031* | |
H13D | 0.4008 | 0.3303 | 0.8592 | 0.031* | |
C14B | 0.4177 (2) | 0.39215 (17) | 0.9548 (2) | 0.0252 (7) | |
H14C | 0.4433 | 0.3564 | 0.9918 | 0.030* | |
H14D | 0.4623 | 0.4196 | 0.9495 | 0.030* | |
C15B | 0.3985 (2) | 0.26261 (17) | 1.1403 (2) | 0.0264 (7) | |
H15C | 0.4567 | 0.2690 | 1.1459 | 0.032* | |
H15D | 0.3925 | 0.2194 | 1.1614 | 0.032* | |
C16B | 0.3708 (2) | 0.31455 (17) | 1.1853 (2) | 0.0257 (7) | |
H16C | 0.3207 | 0.2998 | 1.1951 | 0.031* | |
H16D | 0.4141 | 0.3216 | 1.2378 | 0.031* | |
Cl1 | 0.39872 (5) | 0.17148 (4) | 0.91115 (5) | 0.02512 (17) | |
O1S | 0.45690 (17) | 0.22340 (13) | 0.9209 (2) | 0.0445 (8) | |
O2S | 0.43108 (18) | 0.11359 (13) | 0.88922 (17) | 0.0369 (6) | |
O3S | 0.38594 (18) | 0.16118 (12) | 0.98666 (15) | 0.0336 (6) | |
O4S | 0.32233 (16) | 0.18856 (15) | 0.85131 (16) | 0.0369 (6) | |
Cl2 | 0.04732 (6) | 0.08836 (5) | 0.77834 (6) | 0.0367 (2) | |
O5S | 0.1307 (3) | 0.1068 (3) | 0.8219 (4) | 0.114 (2) | |
O6S | 0.0081 (4) | 0.1431 (2) | 0.7381 (3) | 0.0946 (17) | |
O7S | 0.0525 (3) | 0.03718 (17) | 0.7277 (2) | 0.0675 (11) | |
O8S | 0.0139 (3) | 0.06754 (19) | 0.8356 (3) | 0.0723 (12) | |
Cl3 | 0.18957 (6) | 0.35053 (4) | 0.67175 (5) | 0.02794 (18) | |
O9S | 0.1099 (3) | 0.3528 (3) | 0.6174 (4) | 0.120 (2) | |
O10S | 0.2368 (3) | 0.32891 (19) | 0.6272 (4) | 0.1032 (19) | |
O11S | 0.1907 (3) | 0.30593 (18) | 0.73209 (19) | 0.0937 (18) | |
O12S | 0.2159 (3) | 0.41240 (15) | 0.7031 (2) | 0.0757 (14) | |
Cl4 | 0.65261 (5) | 0.35010 (4) | 1.17459 (5) | 0.02583 (17) | |
O13S | 0.6158 (2) | 0.3120 (2) | 1.22113 (18) | 0.0612 (10) | |
O14S | 0.6683 (2) | 0.41331 (15) | 1.20881 (18) | 0.0536 (9) | |
O15S | 0.72588 (19) | 0.32179 (17) | 1.17392 (19) | 0.0500 (8) | |
O16S | 0.59495 (17) | 0.35403 (14) | 1.09397 (15) | 0.0353 (6) | |
Cl5 | 0.55025 (6) | 0.40029 (4) | 0.78407 (5) | 0.02911 (19) | |
O17S | 0.5371 (3) | 0.33255 (16) | 0.7788 (2) | 0.0743 (13) | |
O18S | 0.5417 (2) | 0.42678 (19) | 0.70815 (18) | 0.0590 (10) | |
O19S | 0.49349 (19) | 0.43188 (16) | 0.81440 (18) | 0.0447 (7) | |
O20S | 0.63356 (17) | 0.41265 (14) | 0.83778 (17) | 0.0371 (6) | |
Cl6 | −0.12378 (5) | 0.32765 (4) | 0.90216 (5) | 0.02506 (17) | |
O21S | −0.1643 (2) | 0.35535 (14) | 0.95243 (19) | 0.0459 (8) | |
O22S | −0.08307 (18) | 0.37698 (13) | 0.87344 (16) | 0.0343 (6) | |
O23S | −0.06514 (18) | 0.27963 (14) | 0.94615 (17) | 0.0398 (7) | |
O24S | −0.18361 (18) | 0.29549 (14) | 0.83590 (16) | 0.0389 (7) | |
O1W | 0.66405 (17) | 0.33397 (13) | 0.97337 (16) | 0.0302 (6) | |
H1WA | 0.653 | 0.360 | 0.935 | 0.074 (19)* | |
H1WB | 0.629 | 0.341 | 0.995 | 0.08 (2)* | |
O2W | 0.0280 (3) | 0.2518 (2) | 0.8398 (3) | 0.0875 (17) | |
H2WA | 0.0204 | 0.2187 | 0.8111 | 0.10 (2)* | |
H2WB | −0.0034 | 0.2477 | 0.8664 | 0.10 (2)* | |
O3W | 0.0874 (6) | 0.1674 (2) | 0.95339 (11) | 0.096 (3) | 0.50 |
H3WA | 0.0941 | 0.1614 | 1.0019 | 0.144* | 0.50 |
H3WB | 0.0662 | 0.1386 | 0.9194 | 0.144* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd1A | 0.01626 (9) | 0.01601 (8) | 0.01366 (8) | −0.00008 (6) | 0.00589 (7) | −0.00026 (6) |
O1A | 0.0219 (12) | 0.0191 (11) | 0.0251 (12) | 0.0001 (9) | 0.0013 (10) | −0.0016 (9) |
O2A | 0.0278 (13) | 0.0237 (12) | 0.0258 (12) | 0.0043 (10) | 0.0156 (11) | 0.0020 (9) |
O3A | 0.0405 (16) | 0.0341 (14) | 0.0194 (12) | −0.0188 (12) | 0.0066 (11) | 0.0007 (10) |
O4A | 0.0232 (13) | 0.0376 (14) | 0.0223 (12) | 0.0047 (10) | 0.0100 (10) | 0.0040 (10) |
O5A | 0.0366 (15) | 0.0284 (14) | 0.0202 (13) | 0.0086 (11) | 0.0074 (11) | 0.0011 (10) |
N1A | 0.0225 (14) | 0.0239 (14) | 0.0170 (13) | 0.0036 (11) | 0.0066 (11) | 0.0012 (10) |
N2A | 0.0240 (15) | 0.0217 (14) | 0.0237 (14) | 0.0009 (11) | 0.0093 (12) | −0.0013 (11) |
N3A | 0.0250 (15) | 0.0212 (14) | 0.0202 (14) | −0.0029 (11) | 0.0072 (12) | 0.0006 (10) |
N4A | 0.0310 (16) | 0.0192 (14) | 0.0252 (15) | −0.0010 (12) | 0.0116 (13) | −0.0015 (11) |
C1A | 0.0255 (18) | 0.0303 (18) | 0.0249 (18) | 0.0091 (15) | 0.0025 (15) | 0.0011 (14) |
C2A | 0.0230 (18) | 0.0328 (19) | 0.0264 (18) | 0.0078 (14) | 0.0079 (15) | −0.0039 (14) |
C3A | 0.035 (2) | 0.0207 (17) | 0.0330 (19) | 0.0072 (14) | 0.0123 (17) | 0.0006 (14) |
C4A | 0.038 (2) | 0.0188 (16) | 0.0324 (19) | −0.0010 (14) | 0.0152 (17) | −0.0047 (14) |
C5A | 0.045 (2) | 0.0208 (17) | 0.0259 (18) | −0.0050 (15) | 0.0131 (17) | 0.0029 (13) |
C6A | 0.036 (2) | 0.0258 (18) | 0.0228 (17) | −0.0084 (15) | 0.0124 (16) | 0.0011 (13) |
C7A | 0.0294 (19) | 0.0286 (18) | 0.0172 (16) | −0.0004 (14) | 0.0061 (14) | 0.0043 (13) |
C8A | 0.0248 (17) | 0.0308 (18) | 0.0160 (15) | −0.0023 (14) | 0.0062 (14) | −0.0004 (13) |
C9A | 0.0227 (17) | 0.0263 (17) | 0.0229 (17) | −0.0048 (13) | 0.0039 (14) | −0.0051 (13) |
C10A | 0.0225 (17) | 0.0278 (17) | 0.0200 (16) | −0.0026 (13) | 0.0067 (14) | −0.0010 (13) |
C11A | 0.0220 (17) | 0.0348 (19) | 0.0243 (17) | 0.0002 (14) | 0.0134 (15) | −0.0040 (14) |
C12A | 0.0293 (19) | 0.0306 (18) | 0.0229 (17) | 0.0033 (14) | 0.0120 (15) | −0.0057 (14) |
C13A | 0.031 (2) | 0.0281 (18) | 0.0263 (18) | −0.0116 (15) | 0.0078 (16) | −0.0072 (14) |
C14A | 0.030 (2) | 0.0254 (18) | 0.0313 (19) | −0.0083 (14) | 0.0120 (16) | −0.0048 (14) |
C15A | 0.0247 (18) | 0.0324 (19) | 0.0242 (17) | −0.0005 (14) | 0.0133 (15) | −0.0019 (14) |
C16A | 0.0290 (19) | 0.0272 (17) | 0.0223 (17) | −0.0023 (14) | 0.0118 (15) | −0.0029 (13) |
Nd1B | 0.01693 (9) | 0.01546 (8) | 0.01417 (8) | −0.00165 (6) | 0.00580 (7) | −0.00062 (6) |
O1B | 0.0421 (16) | 0.0190 (12) | 0.0390 (15) | 0.0019 (10) | 0.0274 (13) | 0.0030 (10) |
O2B | 0.0235 (13) | 0.0220 (12) | 0.0254 (12) | −0.0026 (9) | −0.0012 (10) | 0.0024 (9) |
O3B | 0.0296 (13) | 0.0306 (13) | 0.0200 (12) | −0.0106 (10) | 0.0123 (10) | −0.0065 (10) |
O4B | 0.0294 (13) | 0.0271 (12) | 0.0179 (11) | 0.0065 (10) | 0.0037 (10) | −0.0024 (9) |
O5B | 0.0237 (14) | 0.0261 (13) | 0.0290 (13) | −0.0012 (10) | 0.0083 (11) | −0.0052 (10) |
N1B | 0.0222 (14) | 0.0196 (13) | 0.0230 (14) | 0.0017 (11) | 0.0086 (12) | −0.0013 (11) |
N2B | 0.0220 (14) | 0.0177 (13) | 0.0213 (14) | −0.0016 (11) | 0.0063 (12) | −0.0006 (10) |
N3B | 0.0215 (14) | 0.0238 (14) | 0.0177 (13) | 0.0005 (11) | 0.0061 (11) | −0.0032 (11) |
N4B | 0.0224 (14) | 0.0221 (14) | 0.0215 (14) | −0.0040 (11) | 0.0076 (12) | −0.0009 (11) |
C1B | 0.035 (2) | 0.0213 (17) | 0.0268 (18) | 0.0055 (14) | 0.0117 (16) | −0.0011 (13) |
C2B | 0.0293 (19) | 0.0227 (17) | 0.0291 (18) | 0.0045 (14) | 0.0116 (16) | 0.0023 (13) |
C3B | 0.033 (2) | 0.0180 (16) | 0.0307 (19) | −0.0044 (14) | 0.0107 (16) | 0.0004 (13) |
C4B | 0.0290 (19) | 0.0215 (17) | 0.0326 (19) | −0.0057 (14) | 0.0117 (16) | 0.0034 (14) |
C5B | 0.0246 (18) | 0.0292 (18) | 0.0264 (18) | −0.0078 (14) | 0.0074 (15) | −0.0039 (14) |
C6B | 0.0207 (17) | 0.037 (2) | 0.0232 (17) | −0.0057 (14) | 0.0067 (14) | −0.0044 (14) |
C7B | 0.0275 (18) | 0.0290 (18) | 0.0183 (16) | 0.0007 (14) | 0.0079 (14) | −0.0053 (13) |
C8B | 0.0297 (19) | 0.0289 (18) | 0.0201 (16) | 0.0019 (14) | 0.0103 (15) | −0.0017 (13) |
C9B | 0.0262 (18) | 0.0305 (19) | 0.0267 (18) | −0.0015 (14) | 0.0137 (15) | 0.0014 (14) |
C10B | 0.0234 (18) | 0.0294 (18) | 0.0259 (17) | 0.0006 (14) | 0.0094 (15) | −0.0005 (14) |
C11B | 0.0257 (18) | 0.0257 (17) | 0.0217 (17) | −0.0003 (14) | 0.0028 (14) | 0.0048 (13) |
C12B | 0.0305 (19) | 0.0224 (17) | 0.0222 (17) | −0.0017 (14) | 0.0067 (15) | 0.0047 (13) |
C13B | 0.0280 (18) | 0.0291 (18) | 0.0248 (17) | −0.0057 (14) | 0.0155 (15) | −0.0013 (13) |
C14B | 0.0232 (17) | 0.0299 (18) | 0.0242 (17) | −0.0018 (14) | 0.0105 (15) | 0.0006 (13) |
C15B | 0.0266 (18) | 0.0298 (18) | 0.0201 (16) | 0.0053 (14) | 0.0045 (14) | 0.0033 (13) |
C16B | 0.0297 (19) | 0.0294 (18) | 0.0170 (16) | 0.0021 (14) | 0.0066 (14) | 0.0017 (13) |
Cl1 | 0.0252 (4) | 0.0249 (4) | 0.0264 (4) | −0.0006 (3) | 0.0104 (3) | −0.0008 (3) |
O1S | 0.0299 (15) | 0.0283 (14) | 0.067 (2) | −0.0054 (12) | 0.0067 (14) | 0.0145 (14) |
O2S | 0.0413 (16) | 0.0331 (15) | 0.0440 (16) | 0.0077 (12) | 0.0246 (14) | −0.0057 (12) |
O3S | 0.0505 (17) | 0.0265 (13) | 0.0287 (14) | 0.0020 (12) | 0.0198 (13) | −0.0029 (10) |
O4S | 0.0254 (14) | 0.0541 (18) | 0.0285 (14) | 0.0043 (12) | 0.0056 (12) | −0.0034 (12) |
Cl2 | 0.0420 (6) | 0.0293 (5) | 0.0461 (6) | 0.0049 (4) | 0.0246 (5) | 0.0080 (4) |
O5S | 0.063 (3) | 0.156 (5) | 0.121 (4) | −0.039 (3) | 0.028 (3) | −0.044 (4) |
O6S | 0.165 (5) | 0.061 (3) | 0.057 (2) | 0.047 (3) | 0.036 (3) | 0.023 (2) |
O7S | 0.103 (3) | 0.0398 (19) | 0.078 (3) | −0.0084 (19) | 0.056 (3) | −0.0144 (17) |
O8S | 0.095 (3) | 0.068 (2) | 0.084 (3) | 0.023 (2) | 0.071 (3) | 0.029 (2) |
Cl3 | 0.0356 (5) | 0.0263 (4) | 0.0207 (4) | 0.0006 (3) | 0.0080 (4) | −0.0019 (3) |
O9S | 0.047 (3) | 0.113 (4) | 0.158 (5) | −0.019 (3) | −0.020 (3) | 0.050 (4) |
O10S | 0.131 (4) | 0.048 (2) | 0.190 (6) | −0.008 (2) | 0.131 (4) | −0.019 (3) |
O11S | 0.184 (5) | 0.049 (2) | 0.0254 (17) | −0.057 (3) | 0.006 (2) | 0.0041 (15) |
O12S | 0.169 (5) | 0.0253 (16) | 0.046 (2) | −0.015 (2) | 0.054 (3) | −0.0097 (14) |
Cl4 | 0.0272 (4) | 0.0310 (4) | 0.0183 (4) | 0.0036 (3) | 0.0065 (3) | 0.0012 (3) |
O13S | 0.048 (2) | 0.100 (3) | 0.0308 (16) | −0.0232 (19) | 0.0069 (15) | 0.0244 (17) |
O14S | 0.081 (3) | 0.0326 (16) | 0.0376 (17) | 0.0099 (16) | 0.0080 (17) | −0.0091 (13) |
O15S | 0.0335 (17) | 0.067 (2) | 0.0444 (18) | 0.0169 (15) | 0.0060 (14) | −0.0127 (15) |
O16S | 0.0292 (14) | 0.0558 (18) | 0.0192 (12) | 0.0064 (12) | 0.0061 (11) | 0.0043 (11) |
Cl5 | 0.0386 (5) | 0.0265 (4) | 0.0234 (4) | 0.0036 (3) | 0.0122 (4) | 0.0011 (3) |
O17S | 0.077 (3) | 0.0265 (17) | 0.084 (3) | −0.0069 (17) | −0.017 (2) | −0.0080 (17) |
O18S | 0.060 (2) | 0.094 (3) | 0.0316 (16) | 0.043 (2) | 0.0269 (16) | 0.0275 (17) |
O19S | 0.0399 (17) | 0.063 (2) | 0.0419 (17) | −0.0076 (15) | 0.0280 (14) | −0.0115 (15) |
O20S | 0.0331 (15) | 0.0359 (15) | 0.0390 (16) | −0.0007 (12) | 0.0081 (13) | 0.0066 (12) |
Cl6 | 0.0317 (5) | 0.0242 (4) | 0.0209 (4) | −0.0032 (3) | 0.0110 (3) | 0.0020 (3) |
O21S | 0.070 (2) | 0.0355 (16) | 0.0490 (18) | 0.0018 (14) | 0.0423 (18) | −0.0018 (13) |
O22S | 0.0424 (16) | 0.0337 (14) | 0.0305 (14) | −0.0121 (12) | 0.0175 (13) | 0.0030 (11) |
O23S | 0.0345 (16) | 0.0430 (16) | 0.0367 (16) | 0.0047 (13) | 0.0056 (13) | 0.0134 (13) |
O24S | 0.0422 (17) | 0.0364 (15) | 0.0296 (14) | −0.0122 (13) | 0.0010 (13) | 0.0048 (11) |
O1W | 0.0382 (16) | 0.0269 (13) | 0.0273 (14) | 0.0076 (11) | 0.0137 (12) | 0.0034 (11) |
O2W | 0.065 (3) | 0.064 (3) | 0.160 (5) | −0.043 (2) | 0.072 (3) | −0.075 (3) |
O3W | 0.118 (8) | 0.086 (7) | 0.070 (6) | −0.021 (6) | 0.013 (6) | −0.004 (5) |
Nd1A—O1A | 2.448 (2) | O4B—C15B | 1.438 (4) |
Nd1A—O4A | 2.455 (2) | O4B—H4B | 0.9500 |
Nd1A—O3A | 2.475 (2) | O5B—H5OC | 0.840 |
Nd1A—O2A | 2.477 (2) | O5B—H5OD | 0.840 |
Nd1A—O5A | 2.520 (3) | N1B—C8B | 1.486 (4) |
Nd1A—N2A | 2.684 (3) | N1B—C10B | 1.491 (4) |
Nd1A—N4A | 2.687 (3) | N1B—C1B | 1.493 (4) |
Nd1A—N1A | 2.696 (3) | N2B—C3B | 1.486 (4) |
Nd1A—N3A | 2.700 (3) | N2B—C12B | 1.491 (4) |
O1A—C9A | 1.438 (4) | N2B—C2B | 1.491 (4) |
O1A—H1A | 0.9500 | N3B—C16B | 1.488 (4) |
O2A—C11A | 1.437 (4) | N3B—C7B | 1.490 (4) |
O2A—H2A | 0.9500 | N3B—C6B | 1.497 (4) |
O3A—C13A | 1.434 (4) | N4B—C4B | 1.486 (4) |
O3A—H3A | 0.9500 | N4B—C5B | 1.491 (4) |
O4A—C15A | 1.442 (4) | N4B—C14B | 1.492 (4) |
O4A—H4A | 0.9500 | C1B—C2B | 1.511 (5) |
O5A—H5OA | 0.840 | C1B—H1BA | 0.9900 |
O5A—H5OB | 0.840 | C1B—H1BB | 0.9900 |
N1A—C1A | 1.481 (4) | C2B—H2BA | 0.9900 |
N1A—C10A | 1.491 (4) | C2B—H2BB | 0.9900 |
N1A—C8A | 1.492 (4) | C3B—C4B | 1.520 (5) |
N2A—C2A | 1.484 (5) | C3B—H3BA | 0.9900 |
N2A—C3A | 1.492 (4) | C3B—H3BB | 0.9900 |
N2A—C12A | 1.497 (4) | C4B—H4BA | 0.9900 |
N3A—C6A | 1.483 (4) | C4B—H4BB | 0.9900 |
N3A—C7A | 1.484 (4) | C5B—C6B | 1.515 (5) |
N3A—C16A | 1.495 (4) | C5B—H5BA | 0.9900 |
N4A—C4A | 1.487 (4) | C5B—H5BB | 0.9900 |
N4A—C5A | 1.487 (4) | C6B—H6BA | 0.9900 |
N4A—C14A | 1.489 (5) | C6B—H6BB | 0.9900 |
C1A—C2A | 1.525 (5) | C7B—C8B | 1.518 (5) |
C1A—H1AA | 0.9900 | C7B—H7BA | 0.9900 |
C1A—H1AB | 0.9900 | C7B—H7BB | 0.9900 |
C2A—H2AA | 0.9900 | C8B—H8BA | 0.9900 |
C2A—H2AB | 0.9900 | C8B—H8BB | 0.9900 |
C3A—C4A | 1.510 (5) | C9B—C10B | 1.500 (5) |
C3A—H3AA | 0.9900 | C9B—H9BA | 0.9900 |
C3A—H3AB | 0.9900 | C9B—H9BB | 0.9900 |
C4A—H4AA | 0.9900 | C10B—H10C | 0.9900 |
C4A—H4AB | 0.9900 | C10B—H10D | 0.9900 |
C5A—C6A | 1.513 (5) | C11B—C12B | 1.507 (5) |
C5A—H5AA | 0.9900 | C11B—H11C | 0.9900 |
C5A—H5AB | 0.9900 | C11B—H11D | 0.9900 |
C6A—H6AA | 0.9900 | C12B—H12C | 0.9900 |
C6A—H6AB | 0.9900 | C12B—H12D | 0.9900 |
C7A—C8A | 1.513 (5) | C13B—C14B | 1.505 (5) |
C7A—H7AA | 0.9900 | C13B—H13C | 0.9900 |
C7A—H7AB | 0.9900 | C13B—H13D | 0.9900 |
C8A—H8AA | 0.9900 | C14B—H14C | 0.9900 |
C8A—H8AB | 0.9900 | C14B—H14D | 0.9900 |
C9A—C10A | 1.505 (5) | C15B—C16B | 1.515 (5) |
C9A—H9AA | 0.9900 | C15B—H15C | 0.9900 |
C9A—H9AB | 0.9900 | C15B—H15D | 0.9900 |
C10A—H10A | 0.9900 | C16B—H16C | 0.9900 |
C10A—H10B | 0.9900 | C16B—H16D | 0.9900 |
C11A—C12A | 1.502 (5) | Cl1—O4S | 1.432 (3) |
C11A—H11A | 0.9900 | Cl1—O2S | 1.434 (3) |
C11A—H11B | 0.9900 | Cl1—O1S | 1.444 (3) |
C12A—H12A | 0.9900 | Cl1—O3S | 1.452 (3) |
C12A—H12B | 0.9900 | Cl2—O6S | 1.389 (4) |
C13A—C14A | 1.526 (5) | Cl2—O8S | 1.403 (3) |
C13A—H13A | 0.9900 | Cl2—O7S | 1.415 (3) |
C13A—H13B | 0.9900 | Cl2—O5S | 1.439 (5) |
C14A—H14A | 0.9900 | Cl3—O9S | 1.391 (5) |
C14A—H14B | 0.9900 | Cl3—O10S | 1.394 (4) |
C15A—C16A | 1.504 (5) | Cl3—O12S | 1.410 (3) |
C15A—H15A | 0.9900 | Cl3—O11S | 1.413 (3) |
C15A—H15B | 0.9900 | Cl4—O15S | 1.403 (3) |
C16A—H16A | 0.9900 | Cl4—O14S | 1.431 (3) |
C16A—H16B | 0.9900 | Cl4—O13S | 1.443 (3) |
Nd1B—O3B | 2.441 (2) | Cl4—O16S | 1.445 (3) |
Nd1B—O1B | 2.445 (2) | Cl5—O18S | 1.420 (3) |
Nd1B—O2B | 2.446 (2) | Cl5—O17S | 1.420 (3) |
Nd1B—O4B | 2.467 (2) | Cl5—O19S | 1.432 (3) |
Nd1B—O5B | 2.566 (2) | Cl5—O20S | 1.457 (3) |
Nd1B—N4B | 2.679 (3) | Cl6—O22S | 1.432 (3) |
Nd1B—N2B | 2.688 (3) | Cl6—O21S | 1.434 (3) |
Nd1B—N3B | 2.692 (3) | Cl6—O24S | 1.441 (3) |
Nd1B—N1B | 2.692 (3) | Cl6—O23S | 1.447 (3) |
O1B—C9B | 1.443 (4) | O1W—H1WA | 0.840 |
O1B—H1B | 0.9500 | O1W—H1WB | 0.840 |
O2B—C11B | 1.435 (4) | O2W—H2WA | 0.840 |
O2B—H2B | 0.9500 | O2W—H2WB | 0.840 |
O3B—C13B | 1.443 (4) | O3W—H3WA | 0.840 |
O3B—H3B | 0.9500 | O3W—H3WB | 0.840 |
O1A—Nd1A—O4A | 82.10 (8) | N4B—Nd1B—N2B | 66.97 (9) |
O1A—Nd1A—O3A | 137.92 (8) | O3B—Nd1B—N3B | 119.37 (8) |
O4A—Nd1A—O3A | 86.07 (9) | O1B—Nd1B—N3B | 89.20 (9) |
O1A—Nd1A—O2A | 83.28 (8) | O2B—Nd1B—N3B | 157.31 (8) |
O4A—Nd1A—O2A | 134.36 (8) | O4B—Nd1B—N3B | 62.15 (8) |
O3A—Nd1A—O2A | 76.68 (8) | O5B—Nd1B—N3B | 127.17 (8) |
O1A—Nd1A—O5A | 71.02 (8) | N4B—Nd1B—N3B | 67.76 (8) |
O4A—Nd1A—O5A | 66.61 (8) | N2B—Nd1B—N3B | 102.80 (8) |
O3A—Nd1A—O5A | 67.21 (9) | O3B—Nd1B—N1B | 156.02 (8) |
O2A—Nd1A—O5A | 67.75 (8) | O1B—Nd1B—N1B | 63.37 (8) |
O1A—Nd1A—N2A | 116.45 (8) | O2B—Nd1B—N1B | 90.46 (9) |
O4A—Nd1A—N2A | 157.96 (8) | O4B—Nd1B—N1B | 116.92 (8) |
O3A—Nd1A—N2A | 86.89 (9) | O5B—Nd1B—N1B | 128.66 (8) |
O2A—Nd1A—N2A | 63.48 (8) | N4B—Nd1B—N1B | 103.20 (8) |
O5A—Nd1A—N2A | 128.75 (8) | N2B—Nd1B—N1B | 66.90 (8) |
O1A—Nd1A—N4A | 157.79 (8) | N3B—Nd1B—N1B | 67.16 (8) |
O4A—Nd1A—N4A | 91.04 (9) | C9B—O1B—Nd1B | 127.0 (2) |
O3A—Nd1A—N4A | 61.84 (9) | C9B—O1B—H1B | 116.5 |
O2A—Nd1A—N4A | 115.75 (8) | Nd1B—O1B—H1B | 116.5 |
O5A—Nd1A—N4A | 125.36 (9) | C11B—O2B—Nd1B | 127.54 (19) |
N2A—Nd1A—N4A | 67.27 (9) | C11B—O2B—H2B | 116.2 |
O1A—Nd1A—N1A | 63.04 (8) | Nd1B—O2B—H2B | 116.2 |
O4A—Nd1A—N1A | 116.29 (8) | C13B—O3B—Nd1B | 127.44 (19) |
O3A—Nd1A—N1A | 153.86 (9) | C13B—O3B—H3B | 116.3 |
O2A—Nd1A—N1A | 94.42 (8) | Nd1B—O3B—H3B | 116.3 |
O5A—Nd1A—N1A | 132.41 (9) | C15B—O4B—Nd1B | 128.6 (2) |
N2A—Nd1A—N1A | 67.30 (8) | C15B—O4B—H4B | 115.7 |
N4A—Nd1A—N1A | 102.22 (9) | Nd1B—O4B—H4B | 115.7 |
O1A—Nd1A—N3A | 91.42 (8) | Nd1B—O5B—H5OC | 120 |
O4A—Nd1A—N3A | 62.92 (8) | Nd1B—O5B—H5OD | 120 |
O3A—Nd1A—N3A | 118.41 (8) | H5OC—O5B—H5OD | 112 |
O2A—Nd1A—N3A | 160.28 (8) | C8B—N1B—C10B | 110.3 (3) |
O5A—Nd1A—N3A | 128.29 (9) | C8B—N1B—C1B | 108.9 (3) |
N2A—Nd1A—N3A | 102.80 (9) | C10B—N1B—C1B | 109.0 (3) |
N4A—Nd1A—N3A | 66.78 (8) | C8B—N1B—Nd1B | 111.11 (19) |
N1A—Nd1A—N3A | 66.40 (8) | C10B—N1B—Nd1B | 104.91 (19) |
C9A—O1A—Nd1A | 128.22 (19) | C1B—N1B—Nd1B | 112.5 (2) |
C9A—O1A—H1A | 115.9 | C3B—N2B—C12B | 108.6 (3) |
Nd1A—O1A—H1A | 115.9 | C3B—N2B—C2B | 109.3 (3) |
C11A—O2A—Nd1A | 127.0 (2) | C12B—N2B—C2B | 109.5 (3) |
C11A—O2A—H2A | 116.5 | C3B—N2B—Nd1B | 111.9 (2) |
Nd1A—O2A—H2A | 116.5 | C12B—N2B—Nd1B | 106.54 (19) |
C13A—O3A—Nd1A | 127.9 (2) | C2B—N2B—Nd1B | 110.92 (19) |
C13A—O3A—H3A | 116.0 | C16B—N3B—C7B | 109.6 (3) |
Nd1A—O3A—H3A | 116.0 | C16B—N3B—C6B | 108.5 (3) |
C15A—O4A—Nd1A | 127.4 (2) | C7B—N3B—C6B | 109.5 (3) |
C15A—O4A—H4A | 116.3 | C16B—N3B—Nd1B | 107.83 (19) |
Nd1A—O4A—H4A | 116.3 | C7B—N3B—Nd1B | 111.5 (2) |
Nd1A—O5A—H5OA | 120 | C6B—N3B—Nd1B | 109.72 (19) |
Nd1A—O5A—H5OB | 129 | C4B—N4B—C5B | 108.5 (3) |
H5OA—O5A—H5OB | 107 | C4B—N4B—C14B | 109.9 (3) |
C1A—N1A—C10A | 109.5 (3) | C5B—N4B—C14B | 109.4 (3) |
C1A—N1A—C8A | 108.1 (3) | C4B—N4B—Nd1B | 111.8 (2) |
C10A—N1A—C8A | 108.3 (3) | C5B—N4B—Nd1B | 111.89 (19) |
C1A—N1A—Nd1A | 111.6 (2) | C14B—N4B—Nd1B | 105.36 (19) |
C10A—N1A—Nd1A | 107.51 (19) | N1B—C1B—C2B | 112.4 (3) |
C8A—N1A—Nd1A | 111.8 (2) | N1B—C1B—H1BA | 109.1 |
C2A—N2A—C3A | 109.2 (3) | C2B—C1B—H1BA | 109.1 |
C2A—N2A—C12A | 108.8 (3) | N1B—C1B—H1BB | 109.1 |
C3A—N2A—C12A | 108.9 (3) | C2B—C1B—H1BB | 109.1 |
C2A—N2A—Nd1A | 110.30 (19) | H1BA—C1B—H1BB | 107.9 |
C3A—N2A—Nd1A | 111.9 (2) | N2B—C2B—C1B | 111.8 (3) |
C12A—N2A—Nd1A | 107.7 (2) | N2B—C2B—H2BA | 109.2 |
C6A—N3A—C7A | 108.4 (3) | C1B—C2B—H2BA | 109.2 |
C6A—N3A—C16A | 110.6 (3) | N2B—C2B—H2BB | 109.2 |
C7A—N3A—C16A | 108.5 (3) | C1B—C2B—H2BB | 109.2 |
C6A—N3A—Nd1A | 110.78 (19) | H2BA—C2B—H2BB | 107.9 |
C7A—N3A—Nd1A | 112.8 (2) | N2B—C3B—C4B | 112.1 (3) |
C16A—N3A—Nd1A | 105.80 (19) | N2B—C3B—H3BA | 109.2 |
C4A—N4A—C5A | 109.1 (3) | C4B—C3B—H3BA | 109.2 |
C4A—N4A—C14A | 109.5 (3) | N2B—C3B—H3BB | 109.2 |
C5A—N4A—C14A | 108.5 (3) | C4B—C3B—H3BB | 109.2 |
C4A—N4A—Nd1A | 110.8 (2) | H3BA—C3B—H3BB | 107.9 |
C5A—N4A—Nd1A | 112.2 (2) | N4B—C4B—C3B | 111.6 (3) |
C14A—N4A—Nd1A | 106.7 (2) | N4B—C4B—H4BA | 109.3 |
N1A—C1A—C2A | 112.0 (3) | C3B—C4B—H4BA | 109.3 |
N1A—C1A—H1AA | 109.2 | N4B—C4B—H4BB | 109.3 |
C2A—C1A—H1AA | 109.2 | C3B—C4B—H4BB | 109.3 |
N1A—C1A—H1AB | 109.2 | H4BA—C4B—H4BB | 108.0 |
C2A—C1A—H1AB | 109.2 | N4B—C5B—C6B | 113.0 (3) |
H1AA—C1A—H1AB | 107.9 | N4B—C5B—H5BA | 109.0 |
N2A—C2A—C1A | 111.8 (3) | C6B—C5B—H5BA | 109.0 |
N2A—C2A—H2AA | 109.3 | N4B—C5B—H5BB | 109.0 |
C1A—C2A—H2AA | 109.3 | C6B—C5B—H5BB | 109.0 |
N2A—C2A—H2AB | 109.3 | H5BA—C5B—H5BB | 107.8 |
C1A—C2A—H2AB | 109.3 | N3B—C6B—C5B | 112.2 (3) |
H2AA—C2A—H2AB | 107.9 | N3B—C6B—H6BA | 109.2 |
N2A—C3A—C4A | 112.5 (3) | C5B—C6B—H6BA | 109.2 |
N2A—C3A—H3AA | 109.1 | N3B—C6B—H6BB | 109.2 |
C4A—C3A—H3AA | 109.1 | C5B—C6B—H6BB | 109.2 |
N2A—C3A—H3AB | 109.1 | H6BA—C6B—H6BB | 107.9 |
C4A—C3A—H3AB | 109.1 | N3B—C7B—C8B | 112.3 (3) |
H3AA—C3A—H3AB | 107.8 | N3B—C7B—H7BA | 109.2 |
N4A—C4A—C3A | 112.2 (3) | C8B—C7B—H7BA | 109.2 |
N4A—C4A—H4AA | 109.2 | N3B—C7B—H7BB | 109.2 |
C3A—C4A—H4AA | 109.2 | C8B—C7B—H7BB | 109.2 |
N4A—C4A—H4AB | 109.2 | H7BA—C7B—H7BB | 107.9 |
C3A—C4A—H4AB | 109.2 | N1B—C8B—C7B | 111.9 (3) |
H4AA—C4A—H4AB | 107.9 | N1B—C8B—H8BA | 109.2 |
N4A—C5A—C6A | 112.5 (3) | C7B—C8B—H8BA | 109.2 |
N4A—C5A—H5AA | 109.1 | N1B—C8B—H8BB | 109.2 |
C6A—C5A—H5AA | 109.1 | C7B—C8B—H8BB | 109.2 |
N4A—C5A—H5AB | 109.1 | H8BA—C8B—H8BB | 107.9 |
C6A—C5A—H5AB | 109.1 | O1B—C9B—C10B | 106.7 (3) |
H5AA—C5A—H5AB | 107.8 | O1B—C9B—H9BA | 110.4 |
N3A—C6A—C5A | 111.3 (3) | C10B—C9B—H9BA | 110.4 |
N3A—C6A—H6AA | 109.4 | O1B—C9B—H9BB | 110.4 |
C5A—C6A—H6AA | 109.4 | C10B—C9B—H9BB | 110.4 |
N3A—C6A—H6AB | 109.4 | H9BA—C9B—H9BB | 108.6 |
C5A—C6A—H6AB | 109.4 | N1B—C10B—C9B | 112.3 (3) |
H6AA—C6A—H6AB | 108.0 | N1B—C10B—H10C | 109.1 |
N3A—C7A—C8A | 112.0 (3) | C9B—C10B—H10C | 109.1 |
N3A—C7A—H7AA | 109.2 | N1B—C10B—H10D | 109.1 |
C8A—C7A—H7AA | 109.2 | C9B—C10B—H10D | 109.1 |
N3A—C7A—H7AB | 109.2 | H10C—C10B—H10D | 107.9 |
C8A—C7A—H7AB | 109.2 | O2B—C11B—C12B | 107.6 (3) |
H7AA—C7A—H7AB | 107.9 | O2B—C11B—H11C | 110.2 |
N1A—C8A—C7A | 111.9 (3) | C12B—C11B—H11C | 110.2 |
N1A—C8A—H8AA | 109.2 | O2B—C11B—H11D | 110.2 |
C7A—C8A—H8AA | 109.2 | C12B—C11B—H11D | 110.2 |
N1A—C8A—H8AB | 109.2 | H11C—C11B—H11D | 108.5 |
C7A—C8A—H8AB | 109.2 | N2B—C12B—C11B | 111.8 (3) |
H8AA—C8A—H8AB | 107.9 | N2B—C12B—H12C | 109.3 |
O1A—C9A—C10A | 106.7 (3) | C11B—C12B—H12C | 109.3 |
O1A—C9A—H9AA | 110.4 | N2B—C12B—H12D | 109.3 |
C10A—C9A—H9AA | 110.4 | C11B—C12B—H12D | 109.3 |
O1A—C9A—H9AB | 110.4 | H12C—C12B—H12D | 107.9 |
C10A—C9A—H9AB | 110.4 | O3B—C13B—C14B | 106.2 (3) |
H9AA—C9A—H9AB | 108.6 | O3B—C13B—H13C | 110.5 |
N1A—C10A—C9A | 111.7 (3) | C14B—C13B—H13C | 110.5 |
N1A—C10A—H10A | 109.3 | O3B—C13B—H13D | 110.5 |
C9A—C10A—H10A | 109.3 | C14B—C13B—H13D | 110.5 |
N1A—C10A—H10B | 109.3 | H13C—C13B—H13D | 108.7 |
C9A—C10A—H10B | 109.3 | N4B—C14B—C13B | 112.4 (3) |
H10A—C10A—H10B | 107.9 | N4B—C14B—H14C | 109.1 |
O2A—C11A—C12A | 106.9 (3) | C13B—C14B—H14C | 109.1 |
O2A—C11A—H11A | 110.4 | N4B—C14B—H14D | 109.1 |
C12A—C11A—H11A | 110.4 | C13B—C14B—H14D | 109.1 |
O2A—C11A—H11B | 110.4 | H14C—C14B—H14D | 107.9 |
C12A—C11A—H11B | 110.4 | O4B—C15B—C16B | 106.7 (3) |
H11A—C11A—H11B | 108.6 | O4B—C15B—H15C | 110.4 |
N2A—C12A—C11A | 112.2 (3) | C16B—C15B—H15C | 110.4 |
N2A—C12A—H12A | 109.2 | O4B—C15B—H15D | 110.4 |
C11A—C12A—H12A | 109.2 | C16B—C15B—H15D | 110.4 |
N2A—C12A—H12B | 109.2 | H15C—C15B—H15D | 108.6 |
C11A—C12A—H12B | 109.2 | N3B—C16B—C15B | 111.8 (3) |
H12A—C12A—H12B | 107.9 | N3B—C16B—H16C | 109.2 |
O3A—C13A—C14A | 106.6 (3) | C15B—C16B—H16C | 109.2 |
O3A—C13A—H13A | 110.4 | N3B—C16B—H16D | 109.2 |
C14A—C13A—H13A | 110.4 | C15B—C16B—H16D | 109.2 |
O3A—C13A—H13B | 110.4 | H16C—C16B—H16D | 107.9 |
C14A—C13A—H13B | 110.4 | O4S—Cl1—O2S | 110.64 (18) |
H13A—C13A—H13B | 108.6 | O4S—Cl1—O1S | 109.61 (18) |
N4A—C14A—C13A | 111.6 (3) | O2S—Cl1—O1S | 109.51 (18) |
N4A—C14A—H14A | 109.3 | O4S—Cl1—O3S | 109.32 (17) |
C13A—C14A—H14A | 109.3 | O2S—Cl1—O3S | 109.09 (16) |
N4A—C14A—H14B | 109.3 | O1S—Cl1—O3S | 108.63 (18) |
C13A—C14A—H14B | 109.3 | O6S—Cl2—O8S | 112.1 (3) |
H14A—C14A—H14B | 108.0 | O6S—Cl2—O7S | 114.1 (3) |
O4A—C15A—C16A | 107.1 (3) | O8S—Cl2—O7S | 111.4 (2) |
O4A—C15A—H15A | 110.3 | O6S—Cl2—O5S | 106.6 (4) |
C16A—C15A—H15A | 110.3 | O8S—Cl2—O5S | 106.2 (3) |
O4A—C15A—H15B | 110.3 | O7S—Cl2—O5S | 105.8 (3) |
C16A—C15A—H15B | 110.3 | O9S—Cl3—O10S | 104.6 (4) |
H15A—C15A—H15B | 108.5 | O9S—Cl3—O12S | 110.7 (3) |
N3A—C16A—C15A | 111.9 (3) | O10S—Cl3—O12S | 110.1 (3) |
N3A—C16A—H16A | 109.2 | O9S—Cl3—O11S | 107.7 (3) |
C15A—C16A—H16A | 109.2 | O10S—Cl3—O11S | 111.3 (3) |
N3A—C16A—H16B | 109.2 | O12S—Cl3—O11S | 112.0 (2) |
C15A—C16A—H16B | 109.2 | O15S—Cl4—O14S | 110.2 (2) |
H16A—C16A—H16B | 107.9 | O15S—Cl4—O13S | 110.8 (2) |
O3B—Nd1B—O1B | 135.73 (8) | O14S—Cl4—O13S | 108.3 (2) |
O3B—Nd1B—O2B | 79.64 (8) | O15S—Cl4—O16S | 109.64 (18) |
O1B—Nd1B—O2B | 83.65 (9) | O14S—Cl4—O16S | 109.75 (18) |
O3B—Nd1B—O4B | 84.23 (8) | O13S—Cl4—O16S | 108.07 (18) |
O1B—Nd1B—O4B | 80.63 (8) | O18S—Cl5—O17S | 110.9 (3) |
O2B—Nd1B—O4B | 136.86 (8) | O18S—Cl5—O19S | 108.73 (19) |
O3B—Nd1B—O5B | 68.10 (8) | O17S—Cl5—O19S | 111.2 (2) |
O1B—Nd1B—O5B | 67.67 (8) | O18S—Cl5—O20S | 108.4 (2) |
O2B—Nd1B—O5B | 69.44 (8) | O17S—Cl5—O20S | 108.5 (2) |
O4B—Nd1B—O5B | 67.42 (8) | O19S—Cl5—O20S | 109.06 (18) |
O3B—Nd1B—N4B | 63.34 (8) | O22S—Cl6—O21S | 110.11 (17) |
O1B—Nd1B—N4B | 156.82 (9) | O22S—Cl6—O24S | 110.01 (16) |
O2B—Nd1B—N4B | 116.61 (8) | O21S—Cl6—O24S | 109.1 (2) |
O4B—Nd1B—N4B | 90.27 (9) | O22S—Cl6—O23S | 110.10 (18) |
O5B—Nd1B—N4B | 128.12 (8) | O21S—Cl6—O23S | 109.93 (19) |
O3B—Nd1B—N2B | 89.20 (8) | O24S—Cl6—O23S | 107.55 (18) |
O1B—Nd1B—N2B | 118.54 (8) | H1WA—O1W—H1WB | 105 |
O2B—Nd1B—N2B | 62.80 (8) | H2WA—O2W—H2WB | 105 |
O4B—Nd1B—N2B | 156.78 (8) | H3WA—O3W—H3WB | 121 |
O5B—Nd1B—N2B | 130.03 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1A—H1A···O1W | 0.95 | 1.77 | 2.707 (3) | 170 |
O1B—H1B···O3W | 0.95 | 2.42 | 3.100 (3) | 128 |
O1B—H1B···O10Si | 0.95 | 2.05 | 2.827 (5) | 138 |
O2A—H2A···O24Sii | 0.95 | 1.99 | 2.848 (4) | 150 |
O2B—H2B···O2W | 0.95 | 1.70 | 2.648 (4) | 172 |
O3A—H3A···O13Siii | 0.95 | 2.18 | 3.096 (5) | 163 |
O3A—H3A···O14Siii | 0.95 | 2.19 | 2.916 (4) | 132 |
O4A—H4A···O1S | 0.95 | 1.92 | 2.792 (4) | 151 |
O5A—H5OA···O1W | 0.84 | 1.91 | 2.718 (4) | 162 |
O5A—H5OB···O13Siii | 0.84 | 2.14 | 2.923 (4) | 156 |
O5B—H5OD···O2W | 0.84 | 2.19 | 2.957 (5) | 151 |
O5B—H5OD···O3W | 0.84 | 2.12 | 2.741 (7) | 130 |
O3B—H3B···O11S | 0.95 | 1.88 | 2.750 (4) | 150 |
O4B—H4B···O3S | 0.95 | 1.83 | 2.746 (3) | 163 |
O5B—H5OC···O4S | 0.84 | 2.15 | 2.980 (4) | 172 |
O1W—H1WA···O20S | 0.84 | 1.98 | 2.811 (4) | 172 |
O1W—H1WB···O16S | 0.84 | 2.06 | 2.825 (4) | 152 |
O2W—H2WA···O6S | 0.84 | 2.00 | 2.838 (6) | 175 |
O2W—H2WB···O23S | 0.84 | 2.15 | 2.936 (5) | 155 |
O3W—H3WB···O8S | 0.84 | 2.07 | 2.912 (5) | 180 |
O3W—H3WB···O5S | 0.84 | 2.46 | 2.971 (8) | 120 |
O3W—H3WA···O9Si | 0.84 | 2.00 | 2.844 (7) | 180 |
Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) x+1, y, z; (iii) x, −y+1/2, z−1/2. |
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