Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229621001388/yd3014sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229621001388/yd30141sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229621001388/yd30142sup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229621001388/yd3014sup4.pdf |
CCDC references: 2061580; 2061579
For both structures, data collection: APEX2 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXT2018 (Sheldrick, 2015a); program(s) used to refine structure: OLEX2 (Dolomanov et al., 2009) and SHELXL2018 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2020).
[Cr2(C49H56N4O)Cl2]·C4H10O | F(000) = 2040 |
Mr = 965.99 | Dx = 1.210 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 14.917 (3) Å | Cell parameters from 9983 reflections |
b = 13.299 (2) Å | θ = 2.3–24.8° |
c = 27.554 (4) Å | µ = 0.55 mm−1 |
β = 104.074 (5)° | T = 100 K |
V = 5302.1 (16) Å3 | Block, red |
Z = 4 | 0.15 × 0.12 × 0.12 mm |
Bruker APEXII CCD diffractometer | 7894 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.045 |
ω and phi scans | θmax = 25.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −17→17 |
Tmin = 0.693, Tmax = 0.745 | k = −15→15 |
76692 measured reflections | l = −32→32 |
9361 independent reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.047 | H-atom parameters constrained |
wR(F2) = 0.133 | w = 1/[σ2(Fo2) + (0.0626P)2 + 9.8138P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
9361 reflections | Δρmax = 1.58 e Å−3 |
672 parameters | Δρmin = −0.41 e Å−3 |
273 restraints |
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. All structures were collected on a Bruker three-circle platform goniometer equipped with an Apex II CCD and an Oxford cryostream-cooling device fixed at 100 K. Radiation was from graphite-monochromated fine focus Mo Kα (λ = 0.71073 Å) sealed tube source.. Crystals did not show significant decay during the data collection. Data was collected as a series of φ and/or ω scans. Data integration down to 0.84 Å resolution was carried out using SAINT V8.37 A with reflection spot size optimization. Absorption corrections were made with the program SADABS. Space group assignments were determined by examination of systematic absences, E-statistics, and successive refinement of the structures. The structure was solved by the Intrinsic Phasing methods and refined by least squares methods again F2 using SHELXT-2014 (Sheldrick, 2015a) and SHELXL2014 (Sheldrick, 2015b) with the OLEX 2 (Dolomanov, et al., 2009) interface. The program PLATON (Spek, 2020) was employed to confirm the absence of higher symmetry space groups. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.51917 (3) | 0.60096 (3) | 0.14550 (2) | 0.01489 (13) | |
Cr2 | 0.61872 (3) | 0.60347 (3) | 0.26415 (2) | 0.01589 (13) | |
Cl1 | 0.67608 (5) | 0.59208 (5) | 0.19110 (3) | 0.01967 (17) | |
Cl2 | 0.49567 (5) | 0.70298 (5) | 0.21317 (3) | 0.01908 (16) | |
O1 | 0.41851 (13) | 0.30902 (14) | 0.22425 (7) | 0.0157 (4) | |
N1 | 0.54301 (15) | 0.48892 (18) | 0.10036 (8) | 0.0153 (5) | |
N2 | 0.38300 (16) | 0.57190 (17) | 0.11841 (8) | 0.0152 (5) | |
N3 | 0.69948 (16) | 0.48689 (18) | 0.29558 (9) | 0.0173 (5) | |
N4 | 0.55305 (16) | 0.58442 (18) | 0.31952 (9) | 0.0186 (5) | |
C1 | 0.42417 (19) | 0.3913 (2) | 0.12835 (10) | 0.0154 (6) | |
C2 | 0.50690 (19) | 0.3971 (2) | 0.11242 (10) | 0.0164 (6) | |
C3 | 0.5583 (2) | 0.3178 (2) | 0.09775 (11) | 0.0204 (6) | |
H3 | 0.550063 | 0.247892 | 0.102186 | 0.024* | |
C4 | 0.6220 (2) | 0.3613 (2) | 0.07601 (11) | 0.0223 (6) | |
H4 | 0.665470 | 0.326876 | 0.061968 | 0.027* | |
C5 | 0.61120 (19) | 0.4670 (2) | 0.07823 (10) | 0.0176 (6) | |
C6 | 0.36288 (19) | 0.4718 (2) | 0.12855 (10) | 0.0156 (6) | |
C7 | 0.2672 (2) | 0.4646 (2) | 0.12633 (11) | 0.0198 (6) | |
H7 | 0.235018 | 0.406419 | 0.132885 | 0.024* | |
C8 | 0.2300 (2) | 0.5577 (2) | 0.11288 (11) | 0.0221 (6) | |
H8 | 0.166624 | 0.575484 | 0.107511 | 0.027* | |
C9 | 0.30287 (19) | 0.6228 (2) | 0.10840 (10) | 0.0171 (6) | |
C10 | 0.6640 (2) | 0.5455 (2) | 0.05589 (11) | 0.0204 (6) | |
C11 | 0.6540 (2) | 0.5183 (3) | 0.00072 (11) | 0.0284 (7) | |
H11A | 0.679314 | 0.450955 | −0.001591 | 0.043* | |
H11B | 0.687755 | 0.567326 | −0.014587 | 0.043* | |
H11C | 0.588459 | 0.519225 | −0.016915 | 0.043* | |
C12 | 0.7669 (2) | 0.5431 (3) | 0.08316 (12) | 0.0292 (7) | |
H12A | 0.773887 | 0.560782 | 0.118415 | 0.044* | |
H12B | 0.800779 | 0.591584 | 0.067616 | 0.044* | |
H12C | 0.791551 | 0.475462 | 0.080847 | 0.044* | |
C13 | 0.6253 (2) | 0.6514 (2) | 0.05832 (12) | 0.0284 (7) | |
H13A | 0.559564 | 0.652235 | 0.041193 | 0.043* | |
H13B | 0.658800 | 0.698841 | 0.041941 | 0.043* | |
H13C | 0.632910 | 0.670958 | 0.093371 | 0.043* | |
C14 | 0.2930 (2) | 0.7319 (2) | 0.09183 (11) | 0.0216 (6) | |
C15 | 0.2147 (2) | 0.7386 (3) | 0.04366 (13) | 0.0325 (8) | |
H15A | 0.229809 | 0.695888 | 0.017756 | 0.049* | |
H15B | 0.207999 | 0.808419 | 0.031982 | 0.049* | |
H15C | 0.156694 | 0.715728 | 0.050645 | 0.049* | |
C16 | 0.3814 (2) | 0.7724 (2) | 0.08016 (13) | 0.0286 (7) | |
H16A | 0.431388 | 0.772261 | 0.110728 | 0.043* | |
H16B | 0.370795 | 0.841256 | 0.067369 | 0.043* | |
H16C | 0.398610 | 0.729692 | 0.054888 | 0.043* | |
C17 | 0.2665 (3) | 0.7971 (2) | 0.13209 (13) | 0.0328 (8) | |
H17A | 0.209566 | 0.771035 | 0.139212 | 0.049* | |
H17B | 0.256517 | 0.866540 | 0.120082 | 0.049* | |
H17C | 0.316383 | 0.795399 | 0.162690 | 0.049* | |
C18 | 0.38826 (19) | 0.2885 (2) | 0.13580 (10) | 0.0160 (6) | |
C19 | 0.3541 (2) | 0.2300 (2) | 0.09325 (11) | 0.0215 (6) | |
H19 | 0.357905 | 0.254584 | 0.061426 | 0.026* | |
C20 | 0.3148 (2) | 0.1365 (2) | 0.09672 (11) | 0.0227 (6) | |
H20 | 0.294114 | 0.096284 | 0.067669 | 0.027* | |
C21 | 0.3060 (2) | 0.1024 (2) | 0.14266 (11) | 0.0206 (6) | |
H21 | 0.277770 | 0.039048 | 0.144799 | 0.025* | |
C22 | 0.33798 (18) | 0.1594 (2) | 0.18613 (10) | 0.0163 (6) | |
C23 | 0.38147 (18) | 0.2506 (2) | 0.18217 (10) | 0.0153 (6) | |
C24 | 0.32189 (19) | 0.1284 (2) | 0.23642 (11) | 0.0181 (6) | |
C25 | 0.2345 (2) | 0.1831 (2) | 0.24381 (12) | 0.0245 (7) | |
H25A | 0.223722 | 0.164566 | 0.276350 | 0.037* | |
H25B | 0.181023 | 0.163287 | 0.217156 | 0.037* | |
H25C | 0.243496 | 0.255945 | 0.242617 | 0.037* | |
C26 | 0.3070 (2) | 0.0145 (2) | 0.24004 (12) | 0.0264 (7) | |
H26A | 0.361221 | −0.021369 | 0.234718 | 0.040* | |
H26B | 0.252130 | −0.005772 | 0.214445 | 0.040* | |
H26C | 0.298312 | −0.001813 | 0.273264 | 0.040* | |
C27 | 0.40376 (18) | 0.1665 (2) | 0.27703 (11) | 0.0163 (6) | |
C28 | 0.44427 (18) | 0.2581 (2) | 0.26976 (10) | 0.0145 (6) | |
C29 | 0.51197 (19) | 0.3026 (2) | 0.30817 (10) | 0.0167 (6) | |
C30 | 0.5404 (2) | 0.2510 (2) | 0.35323 (11) | 0.0221 (6) | |
H30 | 0.585978 | 0.280160 | 0.379698 | 0.027* | |
C31 | 0.5038 (2) | 0.1581 (2) | 0.36028 (11) | 0.0246 (7) | |
H31 | 0.524988 | 0.123257 | 0.391035 | 0.030* | |
C32 | 0.4361 (2) | 0.1163 (2) | 0.32227 (11) | 0.0206 (6) | |
H32 | 0.411211 | 0.052382 | 0.327089 | 0.025* | |
C33 | 0.55615 (19) | 0.4025 (2) | 0.30393 (10) | 0.0167 (6) | |
C34 | 0.51468 (19) | 0.4882 (2) | 0.31904 (10) | 0.0178 (6) | |
C35 | 0.4453 (2) | 0.4920 (2) | 0.34648 (11) | 0.0219 (6) | |
H35 | 0.406330 | 0.438356 | 0.351295 | 0.026* | |
C36 | 0.4454 (2) | 0.5884 (2) | 0.36469 (11) | 0.0248 (7) | |
H36 | 0.407321 | 0.613219 | 0.385083 | 0.030* | |
C37 | 0.5127 (2) | 0.6439 (2) | 0.34749 (11) | 0.0223 (7) | |
C38 | 0.64462 (19) | 0.4003 (2) | 0.29546 (10) | 0.0180 (6) | |
C39 | 0.7009 (2) | 0.3143 (2) | 0.29503 (11) | 0.0228 (6) | |
H39 | 0.681589 | 0.246096 | 0.293662 | 0.027* | |
C40 | 0.7886 (2) | 0.3486 (2) | 0.29696 (12) | 0.0255 (7) | |
H40 | 0.841653 | 0.308426 | 0.297853 | 0.031* | |
C41 | 0.7853 (2) | 0.4553 (2) | 0.29737 (11) | 0.0211 (6) | |
C42 | 0.5424 (2) | 0.7516 (3) | 0.36021 (12) | 0.0305 (8) | |
C43 | 0.5729 (3) | 0.7608 (4) | 0.41759 (15) | 0.0553 (12) | |
H43A | 0.521989 | 0.740199 | 0.432150 | 0.083* | |
H43B | 0.589533 | 0.830772 | 0.426751 | 0.083* | |
H43C | 0.626477 | 0.717377 | 0.430370 | 0.083* | |
C44 | 0.4625 (3) | 0.8232 (3) | 0.3391 (2) | 0.0604 (14) | |
H44A | 0.445053 | 0.817663 | 0.302515 | 0.091* | |
H44B | 0.481702 | 0.892337 | 0.348618 | 0.091* | |
H44C | 0.409495 | 0.805518 | 0.352517 | 0.091* | |
C45 | 0.6256 (3) | 0.7818 (3) | 0.33961 (13) | 0.0350 (8) | |
H45A | 0.676817 | 0.735126 | 0.352204 | 0.052* | |
H45B | 0.644977 | 0.850249 | 0.350545 | 0.052* | |
H45C | 0.608031 | 0.779293 | 0.302973 | 0.052* | |
C46 | 0.8680 (2) | 0.5242 (2) | 0.30163 (12) | 0.0245 (7) | |
C47 | 0.9436 (2) | 0.4911 (3) | 0.34758 (15) | 0.0429 (10) | |
H47A | 0.920116 | 0.496657 | 0.377727 | 0.064* | |
H47B | 0.997980 | 0.534364 | 0.350962 | 0.064* | |
H47C | 0.960934 | 0.421126 | 0.343290 | 0.064* | |
C48 | 0.8440 (2) | 0.6339 (2) | 0.30869 (12) | 0.0267 (7) | |
H48A | 0.796692 | 0.656547 | 0.279477 | 0.040* | |
H48B | 0.899525 | 0.675471 | 0.312350 | 0.040* | |
H48C | 0.820398 | 0.640233 | 0.338778 | 0.040* | |
C49 | 0.9069 (2) | 0.5127 (3) | 0.25511 (13) | 0.0299 (7) | |
H49A | 0.924126 | 0.442443 | 0.251778 | 0.045* | |
H49B | 0.961477 | 0.555641 | 0.258609 | 0.045* | |
H49C | 0.859713 | 0.532872 | 0.225292 | 0.045* | |
C1S | 0.4850 (13) | 0.9982 (16) | 0.4967 (12) | 0.090 (4) | 0.48 |
H1SA | 0.455278 | 1.057225 | 0.478306 | 0.136* | 0.48 |
H1SB | 0.543378 | 0.984646 | 0.487526 | 0.136* | 0.48 |
H1SC | 0.497268 | 1.010986 | 0.532706 | 0.136* | 0.48 |
C2S | 0.4261 (7) | 0.9148 (9) | 0.4842 (4) | 0.078 (3) | 0.48 |
H2SA | 0.412335 | 0.904422 | 0.447540 | 0.093* | 0.48 |
H2SB | 0.367070 | 0.929728 | 0.493067 | 0.093* | 0.48 |
O1S | 0.4628 (5) | 0.8250 (6) | 0.5082 (2) | 0.083 (2) | 0.48 |
C3S | 0.3961 (6) | 0.7515 (9) | 0.4956 (3) | 0.074 (2) | 0.48 |
H3SA | 0.371282 | 0.751483 | 0.458835 | 0.088* | 0.48 |
H3SB | 0.344597 | 0.767663 | 0.511120 | 0.088* | 0.48 |
C4S | 0.4292 (8) | 0.6567 (10) | 0.5107 (4) | 0.085 (2) | 0.48 |
H4SA | 0.450299 | 0.624224 | 0.483534 | 0.127* | 0.48 |
H4SB | 0.379819 | 0.616444 | 0.518854 | 0.127* | 0.48 |
H4SC | 0.480969 | 0.662114 | 0.540294 | 0.127* | 0.48 |
C5S | 0.3281 (7) | 0.6525 (12) | 0.5310 (4) | 0.053 (2) | 0.32 |
H5SA | 0.268629 | 0.674568 | 0.509905 | 0.080* | 0.32 |
H5SB | 0.375369 | 0.655638 | 0.511775 | 0.080* | 0.32 |
H5SC | 0.345869 | 0.696568 | 0.560255 | 0.080* | 0.32 |
C6S | 0.3196 (9) | 0.5541 (14) | 0.5470 (6) | 0.071 (2) | 0.32 |
H6SA | 0.376514 | 0.533979 | 0.571907 | 0.085* | 0.32 |
H6SB | 0.310033 | 0.507239 | 0.518282 | 0.085* | 0.32 |
O2S | 0.2420 (6) | 0.5509 (10) | 0.5689 (4) | 0.063 (2) | 0.32 |
C7S | 0.1546 (9) | 0.5200 (14) | 0.5360 (7) | 0.052 (3) | 0.32 |
H7SA | 0.169947 | 0.497087 | 0.504811 | 0.063* | 0.32 |
H7SB | 0.135615 | 0.459164 | 0.551632 | 0.063* | 0.32 |
C8S | 0.0722 (9) | 0.5793 (12) | 0.5202 (4) | 0.058 (3) | 0.32 |
H8SA | 0.074312 | 0.617909 | 0.490165 | 0.086* | 0.32 |
H8SB | 0.068052 | 0.625569 | 0.547215 | 0.086* | 0.32 |
H8SC | 0.018052 | 0.535039 | 0.512785 | 0.086* | 0.32 |
C9S | 0.4057 (14) | 0.548 (3) | 0.5135 (7) | 0.075 (3) | 0.2 |
H9SA | 0.369431 | 0.557957 | 0.479088 | 0.112* | 0.2 |
H9SB | 0.430971 | 0.479247 | 0.516948 | 0.112* | 0.2 |
H9SC | 0.456521 | 0.596327 | 0.521188 | 0.112* | 0.2 |
C10S | 0.3499 (14) | 0.560 (2) | 0.5451 (9) | 0.066 (3) | 0.2 |
H10A | 0.304343 | 0.610745 | 0.527945 | 0.079* | 0.2 |
H10B | 0.389559 | 0.595921 | 0.573961 | 0.079* | 0.2 |
O3S | 0.2956 (9) | 0.4925 (13) | 0.5679 (5) | 0.061 (3) | 0.2 |
C11S | 0.2116 (12) | 0.549 (2) | 0.5555 (9) | 0.058 (3) | 0.2 |
H11D | 0.202454 | 0.576252 | 0.587388 | 0.070* | 0.2 |
H11E | 0.223141 | 0.607362 | 0.535597 | 0.070* | 0.2 |
C12S | 0.1286 (13) | 0.509 (3) | 0.5306 (11) | 0.048 (3) | 0.2 |
H12D | 0.111560 | 0.535609 | 0.496385 | 0.072* | 0.2 |
H12E | 0.081161 | 0.527689 | 0.548115 | 0.072* | 0.2 |
H12F | 0.133391 | 0.435669 | 0.529525 | 0.072* | 0.2 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0136 (2) | 0.0162 (2) | 0.0145 (2) | −0.00211 (17) | 0.00246 (18) | −0.00191 (17) |
Cr2 | 0.0150 (2) | 0.0177 (2) | 0.0151 (2) | −0.00109 (18) | 0.00370 (18) | −0.00198 (18) |
Cl1 | 0.0157 (3) | 0.0264 (4) | 0.0165 (3) | −0.0017 (3) | 0.0033 (3) | −0.0032 (3) |
Cl2 | 0.0176 (3) | 0.0199 (3) | 0.0188 (3) | 0.0008 (3) | 0.0027 (3) | −0.0039 (3) |
O1 | 0.0180 (10) | 0.0162 (10) | 0.0125 (9) | −0.0018 (8) | 0.0028 (8) | −0.0001 (8) |
N1 | 0.0133 (11) | 0.0202 (12) | 0.0118 (11) | −0.0012 (9) | 0.0016 (9) | 0.0003 (9) |
N2 | 0.0170 (12) | 0.0149 (12) | 0.0136 (12) | −0.0009 (9) | 0.0036 (9) | −0.0013 (9) |
N3 | 0.0137 (12) | 0.0217 (13) | 0.0167 (12) | −0.0022 (10) | 0.0041 (9) | −0.0004 (10) |
N4 | 0.0174 (12) | 0.0211 (13) | 0.0164 (12) | 0.0004 (10) | 0.0025 (10) | −0.0034 (10) |
C1 | 0.0174 (14) | 0.0190 (14) | 0.0092 (13) | −0.0021 (11) | 0.0019 (11) | 0.0001 (11) |
C2 | 0.0173 (14) | 0.0182 (14) | 0.0121 (13) | −0.0002 (11) | 0.0006 (11) | 0.0012 (11) |
C3 | 0.0214 (15) | 0.0185 (15) | 0.0208 (15) | 0.0042 (12) | 0.0041 (12) | 0.0021 (12) |
C4 | 0.0196 (15) | 0.0262 (16) | 0.0220 (15) | 0.0076 (13) | 0.0067 (12) | 0.0016 (13) |
C5 | 0.0136 (14) | 0.0271 (16) | 0.0110 (13) | 0.0012 (12) | 0.0010 (11) | 0.0004 (11) |
C6 | 0.0189 (14) | 0.0162 (14) | 0.0119 (13) | −0.0037 (11) | 0.0039 (11) | −0.0017 (11) |
C7 | 0.0192 (15) | 0.0212 (15) | 0.0222 (15) | −0.0058 (12) | 0.0109 (12) | −0.0032 (12) |
C8 | 0.0147 (14) | 0.0251 (16) | 0.0282 (16) | 0.0024 (12) | 0.0085 (12) | −0.0034 (13) |
C9 | 0.0185 (14) | 0.0192 (15) | 0.0138 (14) | 0.0027 (11) | 0.0042 (11) | −0.0038 (11) |
C10 | 0.0177 (15) | 0.0277 (16) | 0.0162 (14) | −0.0013 (12) | 0.0050 (11) | 0.0030 (12) |
C11 | 0.0248 (17) | 0.043 (2) | 0.0181 (16) | −0.0030 (15) | 0.0063 (13) | 0.0016 (14) |
C12 | 0.0167 (15) | 0.048 (2) | 0.0232 (16) | −0.0045 (14) | 0.0052 (13) | 0.0052 (15) |
C13 | 0.0308 (18) | 0.0271 (17) | 0.0299 (18) | −0.0029 (14) | 0.0124 (14) | 0.0053 (14) |
C14 | 0.0223 (15) | 0.0181 (15) | 0.0228 (16) | 0.0045 (12) | 0.0023 (12) | 0.0017 (12) |
C15 | 0.0318 (18) | 0.0257 (17) | 0.0335 (19) | 0.0054 (14) | −0.0043 (15) | 0.0024 (14) |
C16 | 0.0300 (18) | 0.0220 (16) | 0.0320 (18) | −0.0016 (13) | 0.0039 (14) | 0.0071 (14) |
C17 | 0.044 (2) | 0.0196 (16) | 0.0362 (19) | 0.0094 (15) | 0.0113 (16) | −0.0020 (14) |
C18 | 0.0150 (13) | 0.0155 (14) | 0.0173 (14) | 0.0032 (11) | 0.0036 (11) | 0.0003 (11) |
C19 | 0.0255 (16) | 0.0225 (15) | 0.0155 (14) | −0.0014 (13) | 0.0030 (12) | −0.0001 (12) |
C20 | 0.0256 (16) | 0.0209 (15) | 0.0201 (15) | −0.0030 (13) | 0.0029 (12) | −0.0057 (12) |
C21 | 0.0191 (15) | 0.0166 (14) | 0.0260 (16) | −0.0027 (12) | 0.0051 (12) | −0.0011 (12) |
C22 | 0.0131 (13) | 0.0160 (14) | 0.0203 (15) | 0.0010 (11) | 0.0048 (11) | 0.0020 (11) |
C23 | 0.0126 (13) | 0.0171 (14) | 0.0167 (14) | 0.0025 (11) | 0.0046 (11) | −0.0021 (11) |
C24 | 0.0152 (14) | 0.0186 (14) | 0.0210 (15) | −0.0023 (11) | 0.0050 (11) | 0.0009 (12) |
C25 | 0.0142 (15) | 0.0345 (18) | 0.0248 (16) | −0.0022 (13) | 0.0050 (12) | −0.0022 (13) |
C26 | 0.0303 (17) | 0.0241 (17) | 0.0243 (16) | −0.0080 (13) | 0.0056 (13) | 0.0037 (13) |
C27 | 0.0127 (13) | 0.0191 (14) | 0.0195 (14) | 0.0018 (11) | 0.0086 (11) | 0.0017 (12) |
C28 | 0.0121 (13) | 0.0190 (14) | 0.0141 (14) | 0.0029 (11) | 0.0061 (11) | 0.0024 (11) |
C29 | 0.0131 (13) | 0.0222 (15) | 0.0166 (14) | 0.0009 (11) | 0.0070 (11) | 0.0006 (11) |
C30 | 0.0153 (14) | 0.0312 (17) | 0.0186 (15) | −0.0024 (12) | 0.0018 (11) | 0.0019 (13) |
C31 | 0.0209 (15) | 0.0324 (18) | 0.0204 (16) | 0.0005 (13) | 0.0047 (12) | 0.0109 (13) |
C32 | 0.0151 (14) | 0.0241 (16) | 0.0243 (16) | 0.0007 (12) | 0.0080 (12) | 0.0083 (12) |
C33 | 0.0151 (14) | 0.0232 (15) | 0.0097 (13) | −0.0011 (11) | −0.0010 (11) | −0.0002 (11) |
C34 | 0.0144 (14) | 0.0248 (15) | 0.0131 (14) | 0.0005 (12) | 0.0010 (11) | 0.0007 (12) |
C35 | 0.0149 (14) | 0.0336 (17) | 0.0175 (15) | 0.0038 (13) | 0.0046 (11) | 0.0046 (13) |
C36 | 0.0201 (16) | 0.0370 (19) | 0.0188 (15) | 0.0097 (13) | 0.0079 (12) | 0.0013 (13) |
C37 | 0.0199 (15) | 0.0292 (17) | 0.0157 (14) | 0.0052 (13) | 0.0002 (12) | −0.0042 (12) |
C38 | 0.0156 (14) | 0.0222 (15) | 0.0160 (14) | −0.0032 (12) | 0.0034 (11) | −0.0014 (11) |
C39 | 0.0229 (16) | 0.0213 (16) | 0.0263 (16) | −0.0004 (12) | 0.0101 (13) | 0.0003 (13) |
C40 | 0.0175 (15) | 0.0266 (17) | 0.0361 (18) | 0.0040 (13) | 0.0137 (13) | 0.0038 (14) |
C41 | 0.0160 (15) | 0.0275 (16) | 0.0209 (15) | −0.0017 (12) | 0.0063 (12) | 0.0021 (12) |
C42 | 0.0328 (18) | 0.0297 (18) | 0.0267 (17) | 0.0027 (14) | 0.0029 (14) | −0.0127 (14) |
C43 | 0.076 (3) | 0.061 (3) | 0.031 (2) | −0.022 (2) | 0.017 (2) | −0.024 (2) |
C44 | 0.040 (2) | 0.028 (2) | 0.104 (4) | 0.0096 (18) | 0.000 (2) | −0.023 (2) |
C45 | 0.045 (2) | 0.0269 (18) | 0.0316 (19) | −0.0083 (16) | 0.0066 (16) | −0.0122 (15) |
C46 | 0.0142 (14) | 0.0318 (17) | 0.0265 (17) | −0.0034 (13) | 0.0034 (12) | 0.0025 (13) |
C47 | 0.0199 (17) | 0.059 (3) | 0.045 (2) | −0.0070 (17) | −0.0016 (16) | 0.0151 (19) |
C48 | 0.0212 (16) | 0.0314 (18) | 0.0264 (17) | −0.0105 (13) | 0.0040 (13) | −0.0053 (14) |
C49 | 0.0187 (16) | 0.0317 (18) | 0.043 (2) | −0.0048 (14) | 0.0140 (14) | −0.0013 (15) |
C1S | 0.067 (10) | 0.147 (7) | 0.049 (8) | 0.058 (6) | −0.001 (8) | −0.013 (5) |
C2S | 0.061 (6) | 0.141 (7) | 0.033 (4) | 0.055 (5) | 0.013 (4) | 0.001 (4) |
O1S | 0.067 (4) | 0.144 (6) | 0.039 (3) | 0.023 (4) | 0.012 (3) | −0.001 (4) |
C3S | 0.030 (4) | 0.173 (7) | 0.023 (4) | −0.014 (4) | 0.016 (3) | −0.023 (5) |
C4S | 0.071 (5) | 0.156 (6) | 0.028 (4) | −0.032 (5) | 0.015 (4) | −0.021 (5) |
C5S | 0.016 (4) | 0.134 (6) | 0.011 (4) | −0.009 (5) | 0.003 (3) | −0.023 (4) |
C6S | 0.039 (5) | 0.138 (6) | 0.031 (4) | −0.018 (5) | 0.000 (4) | −0.014 (4) |
O2S | 0.042 (5) | 0.111 (5) | 0.036 (4) | −0.021 (4) | 0.011 (3) | −0.013 (4) |
C7S | 0.045 (5) | 0.087 (6) | 0.025 (5) | −0.024 (5) | 0.011 (5) | −0.010 (4) |
C8S | 0.056 (6) | 0.096 (7) | 0.023 (5) | −0.006 (6) | 0.013 (5) | 0.004 (5) |
C9S | 0.042 (5) | 0.144 (7) | 0.033 (5) | −0.018 (6) | −0.001 (4) | −0.012 (5) |
C10S | 0.028 (5) | 0.133 (6) | 0.030 (5) | −0.022 (5) | −0.005 (4) | −0.013 (5) |
O3S | 0.035 (5) | 0.118 (6) | 0.027 (5) | −0.017 (5) | 0.001 (4) | −0.013 (5) |
C11S | 0.035 (5) | 0.114 (6) | 0.024 (5) | −0.015 (5) | 0.005 (5) | −0.008 (5) |
C12S | 0.030 (6) | 0.093 (6) | 0.023 (5) | −0.008 (6) | 0.013 (5) | −0.005 (5) |
Cr1—N2 | 2.024 (2) | C31—C32 | 1.382 (4) |
Cr1—N1 | 2.027 (2) | C31—H31 | 0.9500 |
Cr1—Cl1 | 2.3751 (9) | C32—H32 | 0.9500 |
Cr1—Cl2 | 2.3997 (8) | C33—C38 | 1.395 (4) |
Cr2—N4 | 2.019 (2) | C33—C34 | 1.407 (4) |
Cr2—N3 | 2.024 (2) | C34—C35 | 1.424 (4) |
Cr2—Cl1 | 2.3759 (9) | C35—C36 | 1.376 (5) |
Cr2—Cl2 | 2.4166 (8) | C35—H35 | 0.9500 |
O1—C23 | 1.393 (3) | C36—C37 | 1.417 (5) |
O1—C28 | 1.394 (3) | C36—H36 | 0.9500 |
N1—C5 | 1.339 (4) | C37—C42 | 1.514 (5) |
N1—C2 | 1.407 (4) | C38—C39 | 1.420 (4) |
N2—C9 | 1.343 (4) | C39—C40 | 1.375 (4) |
N2—C6 | 1.407 (4) | C39—H39 | 0.9500 |
N3—C41 | 1.336 (4) | C40—C41 | 1.420 (4) |
N3—C38 | 1.412 (4) | C40—H40 | 0.9500 |
N4—C37 | 1.345 (4) | C41—C46 | 1.518 (4) |
N4—C34 | 1.400 (4) | C42—C44 | 1.526 (5) |
C1—C6 | 1.409 (4) | C42—C45 | 1.539 (5) |
C1—C2 | 1.409 (4) | C42—C43 | 1.540 (5) |
C1—C18 | 1.500 (4) | C43—H43A | 0.9800 |
C2—C3 | 1.419 (4) | C43—H43B | 0.9800 |
C3—C4 | 1.368 (4) | C43—H43C | 0.9800 |
C3—H3 | 0.9500 | C44—H44A | 0.9800 |
C4—C5 | 1.418 (4) | C44—H44B | 0.9800 |
C4—H4 | 0.9500 | C44—H44C | 0.9800 |
C5—C10 | 1.525 (4) | C45—H45A | 0.9800 |
C6—C7 | 1.417 (4) | C45—H45B | 0.9800 |
C7—C8 | 1.371 (4) | C45—H45C | 0.9800 |
C7—H7 | 0.9500 | C46—C48 | 1.527 (5) |
C8—C9 | 1.419 (4) | C46—C49 | 1.537 (4) |
C8—H8 | 0.9500 | C46—C47 | 1.541 (4) |
C9—C14 | 1.517 (4) | C47—H47A | 0.9800 |
C10—C13 | 1.530 (4) | C47—H47B | 0.9800 |
C10—C11 | 1.534 (4) | C47—H47C | 0.9800 |
C10—C12 | 1.536 (4) | C48—H48A | 0.9800 |
C11—H11A | 0.9800 | C48—H48B | 0.9800 |
C11—H11B | 0.9800 | C48—H48C | 0.9800 |
C11—H11C | 0.9800 | C49—H49A | 0.9800 |
C12—H12A | 0.9800 | C49—H49B | 0.9800 |
C12—H12B | 0.9800 | C49—H49C | 0.9800 |
C12—H12C | 0.9800 | C1S—C2S | 1.405 (17) |
C13—H13A | 0.9800 | C1S—H1SA | 0.9798 |
C13—H13B | 0.9800 | C1S—H1SB | 0.9802 |
C13—H13C | 0.9800 | C1S—H1SC | 0.9799 |
C14—C16 | 1.529 (4) | C2S—O1S | 1.409 (10) |
C14—C17 | 1.534 (4) | C2S—H2SA | 0.9900 |
C14—C15 | 1.543 (4) | C2S—H2SB | 0.9900 |
C15—H15A | 0.9800 | O1S—C3S | 1.378 (10) |
C15—H15B | 0.9800 | C3S—C4S | 1.381 (13) |
C15—H15C | 0.9800 | C3S—H3SA | 0.9900 |
C16—H16A | 0.9800 | C3S—H3SB | 0.9900 |
C16—H16B | 0.9800 | C4S—H4SA | 0.9803 |
C16—H16C | 0.9800 | C4S—H4SB | 0.9800 |
C17—H17A | 0.9800 | C4S—H4SC | 0.9798 |
C17—H17B | 0.9800 | C5S—C6S | 1.396 (16) |
C17—H17C | 0.9800 | C5S—H5SA | 0.9800 |
C18—C19 | 1.396 (4) | C5S—H5SB | 0.9799 |
C18—C23 | 1.400 (4) | C5S—H5SC | 0.9800 |
C19—C20 | 1.388 (4) | C6S—O2S | 1.431 (12) |
C19—H19 | 0.9500 | C6S—H6SA | 0.9900 |
C20—C21 | 1.381 (4) | C6S—H6SB | 0.9900 |
C20—H20 | 0.9500 | O2S—C7S | 1.455 (12) |
C21—C22 | 1.400 (4) | C7S—C8S | 1.436 (16) |
C21—H21 | 0.9500 | C7S—H7SA | 0.9900 |
C22—C23 | 1.392 (4) | C7S—H7SB | 0.9900 |
C22—C24 | 1.519 (4) | C8S—H8SA | 0.9800 |
C24—C27 | 1.528 (4) | C8S—H8SB | 0.9799 |
C24—C26 | 1.537 (4) | C8S—H8SC | 0.9801 |
C24—C25 | 1.548 (4) | C9S—C10S | 1.353 (17) |
C25—H25A | 0.9800 | C9S—H9SA | 0.9800 |
C25—H25B | 0.9800 | C9S—H9SB | 0.9802 |
C25—H25C | 0.9800 | C9S—H9SC | 0.9800 |
C26—H26A | 0.9800 | C10S—O3S | 1.453 (15) |
C26—H26B | 0.9800 | C10S—H10A | 0.9900 |
C26—H26C | 0.9800 | C10S—H10B | 0.9900 |
C27—C32 | 1.393 (4) | O3S—C11S | 1.429 (15) |
C27—C28 | 1.396 (4) | C11S—C12S | 1.369 (17) |
C28—C29 | 1.404 (4) | C11S—H11D | 0.9900 |
C29—C30 | 1.392 (4) | C11S—H11E | 0.9900 |
C29—C33 | 1.500 (4) | C12S—H12D | 0.9803 |
C30—C31 | 1.384 (4) | C12S—H12E | 0.9800 |
C30—H30 | 0.9500 | C12S—H12F | 0.9800 |
N2—Cr1—N1 | 86.76 (9) | C31—C32—C27 | 121.1 (3) |
N2—Cr1—Cl1 | 163.21 (7) | C31—C32—H32 | 119.5 |
N1—Cr1—Cl1 | 89.47 (7) | C27—C32—H32 | 119.5 |
N2—Cr1—Cl2 | 94.10 (7) | C38—C33—C34 | 124.6 (3) |
N1—Cr1—Cl2 | 166.66 (7) | C38—C33—C29 | 116.5 (2) |
Cl1—Cr1—Cl2 | 85.90 (3) | C34—C33—C29 | 117.4 (2) |
N4—Cr2—N3 | 85.89 (10) | N4—C34—C33 | 122.3 (3) |
N4—Cr2—Cl1 | 166.63 (7) | N4—C34—C35 | 108.1 (3) |
N3—Cr2—Cl1 | 90.81 (7) | C33—C34—C35 | 128.0 (3) |
N4—Cr2—Cl2 | 93.92 (7) | C36—C35—C34 | 106.9 (3) |
N3—Cr2—Cl2 | 163.14 (7) | C36—C35—H35 | 126.6 |
Cl1—Cr2—Cl2 | 85.50 (3) | C34—C35—H35 | 126.6 |
Cr1—Cl1—Cr2 | 86.18 (3) | C35—C36—C37 | 107.6 (3) |
Cr1—Cl2—Cr2 | 84.73 (3) | C35—C36—H36 | 126.2 |
C23—O1—C28 | 116.4 (2) | C37—C36—H36 | 126.2 |
C5—N1—C2 | 107.2 (2) | N4—C37—C36 | 109.7 (3) |
C5—N1—Cr1 | 134.9 (2) | N4—C37—C42 | 122.8 (3) |
C2—N1—Cr1 | 111.02 (17) | C36—C37—C42 | 127.3 (3) |
C9—N2—C6 | 107.2 (2) | C33—C38—N3 | 123.6 (3) |
C9—N2—Cr1 | 138.0 (2) | C33—C38—C39 | 127.1 (3) |
C6—N2—Cr1 | 110.53 (17) | N3—C38—C39 | 108.2 (2) |
C41—N3—C38 | 107.1 (2) | C40—C39—C38 | 107.0 (3) |
C41—N3—Cr2 | 136.2 (2) | C40—C39—H39 | 126.5 |
C38—N3—Cr2 | 109.82 (17) | C38—C39—H39 | 126.5 |
C37—N4—C34 | 107.7 (2) | C39—C40—C41 | 107.3 (3) |
C37—N4—Cr2 | 136.6 (2) | C39—C40—H40 | 126.4 |
C34—N4—Cr2 | 112.32 (18) | C41—C40—H40 | 126.4 |
C6—C1—C2 | 125.3 (3) | N3—C41—C40 | 110.4 (3) |
C6—C1—C18 | 116.0 (2) | N3—C41—C46 | 124.6 (3) |
C2—C1—C18 | 117.5 (2) | C40—C41—C46 | 125.0 (3) |
N1—C2—C1 | 122.4 (2) | C37—C42—C44 | 110.1 (3) |
N1—C2—C3 | 108.3 (2) | C37—C42—C45 | 112.3 (3) |
C1—C2—C3 | 128.5 (3) | C44—C42—C45 | 108.7 (3) |
C4—C3—C2 | 107.0 (3) | C37—C42—C43 | 108.0 (3) |
C4—C3—H3 | 126.5 | C44—C42—C43 | 110.5 (3) |
C2—C3—H3 | 126.5 | C45—C42—C43 | 107.1 (3) |
C3—C4—C5 | 107.6 (3) | C42—C43—H43A | 109.5 |
C3—C4—H4 | 126.2 | C42—C43—H43B | 109.5 |
C5—C4—H4 | 126.2 | H43A—C43—H43B | 109.5 |
N1—C5—C4 | 110.0 (3) | C42—C43—H43C | 109.5 |
N1—C5—C10 | 124.0 (3) | H43A—C43—H43C | 109.5 |
C4—C5—C10 | 125.9 (3) | H43B—C43—H43C | 109.5 |
N2—C6—C1 | 123.2 (2) | C42—C44—H44A | 109.5 |
N2—C6—C7 | 108.5 (2) | C42—C44—H44B | 109.5 |
C1—C6—C7 | 126.6 (3) | H44A—C44—H44B | 109.5 |
C8—C7—C6 | 106.7 (3) | C42—C44—H44C | 109.5 |
C8—C7—H7 | 126.6 | H44A—C44—H44C | 109.5 |
C6—C7—H7 | 126.6 | H44B—C44—H44C | 109.5 |
C7—C8—C9 | 107.8 (3) | C42—C45—H45A | 109.5 |
C7—C8—H8 | 126.1 | C42—C45—H45B | 109.5 |
C9—C8—H8 | 126.1 | H45A—C45—H45B | 109.5 |
N2—C9—C8 | 109.7 (3) | C42—C45—H45C | 109.5 |
N2—C9—C14 | 124.0 (3) | H45A—C45—H45C | 109.5 |
C8—C9—C14 | 126.1 (3) | H45B—C45—H45C | 109.5 |
C5—C10—C13 | 112.1 (2) | C41—C46—C48 | 112.0 (3) |
C5—C10—C11 | 107.7 (2) | C41—C46—C49 | 109.9 (3) |
C13—C10—C11 | 108.3 (3) | C48—C46—C49 | 110.4 (3) |
C5—C10—C12 | 110.0 (2) | C41—C46—C47 | 108.1 (3) |
C13—C10—C12 | 109.8 (3) | C48—C46—C47 | 108.4 (3) |
C11—C10—C12 | 109.0 (2) | C49—C46—C47 | 108.0 (3) |
C10—C11—H11A | 109.5 | C46—C47—H47A | 109.5 |
C10—C11—H11B | 109.5 | C46—C47—H47B | 109.5 |
H11A—C11—H11B | 109.5 | H47A—C47—H47B | 109.5 |
C10—C11—H11C | 109.5 | C46—C47—H47C | 109.5 |
H11A—C11—H11C | 109.5 | H47A—C47—H47C | 109.5 |
H11B—C11—H11C | 109.5 | H47B—C47—H47C | 109.5 |
C10—C12—H12A | 109.5 | C46—C48—H48A | 109.5 |
C10—C12—H12B | 109.5 | C46—C48—H48B | 109.5 |
H12A—C12—H12B | 109.5 | H48A—C48—H48B | 109.5 |
C10—C12—H12C | 109.5 | C46—C48—H48C | 109.5 |
H12A—C12—H12C | 109.5 | H48A—C48—H48C | 109.5 |
H12B—C12—H12C | 109.5 | H48B—C48—H48C | 109.5 |
C10—C13—H13A | 109.5 | C46—C49—H49A | 109.5 |
C10—C13—H13B | 109.5 | C46—C49—H49B | 109.5 |
H13A—C13—H13B | 109.5 | H49A—C49—H49B | 109.5 |
C10—C13—H13C | 109.5 | C46—C49—H49C | 109.5 |
H13A—C13—H13C | 109.5 | H49A—C49—H49C | 109.5 |
H13B—C13—H13C | 109.5 | H49B—C49—H49C | 109.5 |
C9—C14—C16 | 112.0 (2) | C2S—C1S—H1SA | 109.2 |
C9—C14—C17 | 110.3 (2) | C2S—C1S—H1SB | 109.5 |
C16—C14—C17 | 109.9 (3) | H1SA—C1S—H1SB | 109.5 |
C9—C14—C15 | 108.2 (2) | C2S—C1S—H1SC | 109.7 |
C16—C14—C15 | 108.0 (3) | H1SA—C1S—H1SC | 109.5 |
C17—C14—C15 | 108.3 (3) | H1SB—C1S—H1SC | 109.5 |
C14—C15—H15A | 109.5 | C1S—C2S—O1S | 113.9 (11) |
C14—C15—H15B | 109.5 | C1S—C2S—H2SA | 108.8 |
H15A—C15—H15B | 109.5 | O1S—C2S—H2SA | 108.8 |
C14—C15—H15C | 109.5 | C1S—C2S—H2SB | 108.8 |
H15A—C15—H15C | 109.5 | O1S—C2S—H2SB | 108.8 |
H15B—C15—H15C | 109.5 | H2SA—C2S—H2SB | 107.7 |
C14—C16—H16A | 109.5 | C3S—O1S—C2S | 108.0 (9) |
C14—C16—H16B | 109.5 | O1S—C3S—C4S | 112.9 (9) |
H16A—C16—H16B | 109.5 | O1S—C3S—H3SA | 109.0 |
C14—C16—H16C | 109.5 | C4S—C3S—H3SA | 109.0 |
H16A—C16—H16C | 109.5 | O1S—C3S—H3SB | 109.0 |
H16B—C16—H16C | 109.5 | C4S—C3S—H3SB | 109.0 |
C14—C17—H17A | 109.5 | H3SA—C3S—H3SB | 107.8 |
C14—C17—H17B | 109.5 | C3S—C4S—H4SA | 109.2 |
H17A—C17—H17B | 109.5 | C3S—C4S—H4SB | 109.6 |
C14—C17—H17C | 109.5 | H4SA—C4S—H4SB | 109.4 |
H17A—C17—H17C | 109.5 | C3S—C4S—H4SC | 109.6 |
H17B—C17—H17C | 109.5 | H4SA—C4S—H4SC | 109.5 |
C19—C18—C23 | 118.2 (3) | H4SB—C4S—H4SC | 109.5 |
C19—C18—C1 | 117.5 (2) | C6S—C5S—H5SA | 109.2 |
C23—C18—C1 | 124.1 (2) | C6S—C5S—H5SB | 110.1 |
C20—C19—C18 | 121.0 (3) | H5SA—C5S—H5SB | 109.5 |
C20—C19—H19 | 119.5 | C6S—C5S—H5SC | 109.1 |
C18—C19—H19 | 119.5 | H5SA—C5S—H5SC | 109.5 |
C21—C20—C19 | 119.6 (3) | H5SB—C5S—H5SC | 109.5 |
C21—C20—H20 | 120.2 | C5S—C6S—O2S | 107.8 (13) |
C19—C20—H20 | 120.2 | C5S—C6S—H6SA | 110.1 |
C20—C21—C22 | 121.2 (3) | O2S—C6S—H6SA | 110.1 |
C20—C21—H21 | 119.4 | C5S—C6S—H6SB | 110.1 |
C22—C21—H21 | 119.4 | O2S—C6S—H6SB | 110.1 |
C23—C22—C21 | 118.2 (3) | H6SA—C6S—H6SB | 108.5 |
C23—C22—C24 | 119.2 (2) | C6S—O2S—C7S | 116.1 (11) |
C21—C22—C24 | 122.5 (3) | C8S—C7S—O2S | 127.3 (14) |
C22—C23—O1 | 121.2 (2) | C8S—C7S—H7SA | 105.5 |
C22—C23—C18 | 121.6 (3) | O2S—C7S—H7SA | 105.5 |
O1—C23—C18 | 117.2 (2) | C8S—C7S—H7SB | 105.5 |
C22—C24—C27 | 107.6 (2) | O2S—C7S—H7SB | 105.5 |
C22—C24—C26 | 112.6 (2) | H7SA—C7S—H7SB | 106.1 |
C27—C24—C26 | 112.4 (2) | C7S—C8S—H8SA | 110.1 |
C22—C24—C25 | 108.5 (2) | C7S—C8S—H8SB | 108.7 |
C27—C24—C25 | 107.2 (2) | H8SA—C8S—H8SB | 109.5 |
C26—C24—C25 | 108.3 (2) | C7S—C8S—H8SC | 109.5 |
C24—C25—H25A | 109.5 | H8SA—C8S—H8SC | 109.5 |
C24—C25—H25B | 109.5 | H8SB—C8S—H8SC | 109.5 |
H25A—C25—H25B | 109.5 | C10S—C9S—H9SA | 108.8 |
C24—C25—H25C | 109.5 | C10S—C9S—H9SB | 109.5 |
H25A—C25—H25C | 109.5 | H9SA—C9S—H9SB | 109.5 |
H25B—C25—H25C | 109.5 | C10S—C9S—H9SC | 110.1 |
C24—C26—H26A | 109.5 | H9SA—C9S—H9SC | 109.5 |
C24—C26—H26B | 109.5 | H9SB—C9S—H9SC | 109.5 |
H26A—C26—H26B | 109.5 | C9S—C10S—O3S | 134 (2) |
C24—C26—H26C | 109.5 | C9S—C10S—H10A | 103.7 |
H26A—C26—H26C | 109.5 | O3S—C10S—H10A | 103.7 |
H26B—C26—H26C | 109.5 | C9S—C10S—H10B | 103.7 |
C32—C27—C28 | 118.6 (3) | O3S—C10S—H10B | 103.7 |
C32—C27—C24 | 122.5 (3) | H10A—C10S—H10B | 105.3 |
C28—C27—C24 | 118.7 (2) | C11S—O3S—C10S | 96.9 (16) |
O1—C28—C27 | 121.2 (2) | C12S—C11S—O3S | 123 (2) |
O1—C28—C29 | 117.6 (2) | C12S—C11S—H11D | 106.5 |
C27—C28—C29 | 121.1 (3) | O3S—C11S—H11D | 106.5 |
C30—C29—C28 | 118.2 (3) | C12S—C11S—H11E | 106.5 |
C30—C29—C33 | 117.5 (3) | O3S—C11S—H11E | 106.5 |
C28—C29—C33 | 124.3 (2) | H11D—C11S—H11E | 106.5 |
C31—C30—C29 | 121.4 (3) | C11S—C12S—H12D | 109.5 |
C31—C30—H30 | 119.3 | C11S—C12S—H12E | 109.2 |
C29—C30—H30 | 119.3 | H12D—C12S—H12E | 109.5 |
C32—C31—C30 | 119.6 (3) | C11S—C12S—H12F | 109.7 |
C32—C31—H31 | 120.2 | H12D—C12S—H12F | 109.5 |
C30—C31—H31 | 120.2 | H12E—C12S—H12F | 109.5 |
C5—N1—C2—C1 | −168.9 (2) | C22—C24—C27—C28 | 35.2 (3) |
Cr1—N1—C2—C1 | 35.6 (3) | C26—C24—C27—C28 | 159.7 (3) |
C5—N1—C2—C3 | 1.6 (3) | C25—C24—C27—C28 | −81.4 (3) |
Cr1—N1—C2—C3 | −153.91 (18) | C23—O1—C28—C27 | −24.8 (3) |
C6—C1—C2—N1 | 7.9 (4) | C23—O1—C28—C29 | 155.7 (2) |
C18—C1—C2—N1 | 174.7 (2) | C32—C27—C28—O1 | 176.3 (2) |
C6—C1—C2—C3 | −160.5 (3) | C24—C27—C28—O1 | −7.4 (4) |
C18—C1—C2—C3 | 6.3 (4) | C32—C27—C28—C29 | −4.1 (4) |
N1—C2—C3—C4 | −1.8 (3) | C24—C27—C28—C29 | 172.1 (2) |
C1—C2—C3—C4 | 168.0 (3) | O1—C28—C29—C30 | −178.0 (2) |
C2—C3—C4—C5 | 1.2 (3) | C27—C28—C29—C30 | 2.5 (4) |
C2—N1—C5—C4 | −0.8 (3) | O1—C28—C29—C33 | 1.9 (4) |
Cr1—N1—C5—C4 | 146.1 (2) | C27—C28—C29—C33 | −177.6 (3) |
C2—N1—C5—C10 | 175.4 (2) | C28—C29—C30—C31 | 0.3 (4) |
Cr1—N1—C5—C10 | −37.7 (4) | C33—C29—C30—C31 | −179.6 (3) |
C3—C4—C5—N1 | −0.3 (3) | C29—C30—C31—C32 | −1.4 (5) |
C3—C4—C5—C10 | −176.4 (3) | C30—C31—C32—C27 | −0.3 (5) |
C9—N2—C6—C1 | 163.6 (3) | C28—C27—C32—C31 | 3.1 (4) |
Cr1—N2—C6—C1 | −35.2 (3) | C24—C27—C32—C31 | −173.1 (3) |
C9—N2—C6—C7 | −2.4 (3) | C30—C29—C33—C38 | 78.2 (3) |
Cr1—N2—C6—C7 | 158.78 (18) | C28—C29—C33—C38 | −101.7 (3) |
C2—C1—C6—N2 | −8.1 (4) | C30—C29—C33—C34 | −88.8 (3) |
C18—C1—C6—N2 | −175.1 (2) | C28—C29—C33—C34 | 91.4 (3) |
C2—C1—C6—C7 | 155.3 (3) | C37—N4—C34—C33 | −164.0 (3) |
C18—C1—C6—C7 | −11.8 (4) | Cr2—N4—C34—C33 | 33.2 (3) |
N2—C6—C7—C8 | 2.6 (3) | C37—N4—C34—C35 | 2.5 (3) |
C1—C6—C7—C8 | −162.8 (3) | Cr2—N4—C34—C35 | −160.27 (18) |
C6—C7—C8—C9 | −1.8 (3) | C38—C33—C34—N4 | 10.4 (4) |
C6—N2—C9—C8 | 1.2 (3) | C29—C33—C34—N4 | 176.1 (2) |
Cr1—N2—C9—C8 | −151.9 (2) | C38—C33—C34—C35 | −153.3 (3) |
C6—N2—C9—C14 | −175.4 (2) | C29—C33—C34—C35 | 12.5 (4) |
Cr1—N2—C9—C14 | 31.5 (4) | N4—C34—C35—C36 | −2.4 (3) |
C7—C8—C9—N2 | 0.4 (3) | C33—C34—C35—C36 | 163.1 (3) |
C7—C8—C9—C14 | 176.9 (3) | C34—C35—C36—C37 | 1.5 (3) |
N1—C5—C10—C13 | −4.1 (4) | C34—N4—C37—C36 | −1.6 (3) |
C4—C5—C10—C13 | 171.5 (3) | Cr2—N4—C37—C36 | 154.9 (2) |
N1—C5—C10—C11 | −123.1 (3) | C34—N4—C37—C42 | 174.7 (3) |
C4—C5—C10—C11 | 52.5 (4) | Cr2—N4—C37—C42 | −28.9 (4) |
N1—C5—C10—C12 | 118.3 (3) | C35—C36—C37—N4 | 0.0 (3) |
C4—C5—C10—C12 | −66.0 (4) | C35—C36—C37—C42 | −176.0 (3) |
N2—C9—C14—C16 | 8.7 (4) | C34—C33—C38—N3 | −7.5 (4) |
C8—C9—C14—C16 | −167.4 (3) | C29—C33—C38—N3 | −173.3 (2) |
N2—C9—C14—C17 | −114.0 (3) | C34—C33—C38—C39 | 159.5 (3) |
C8—C9—C14—C17 | 69.9 (4) | C29—C33—C38—C39 | −6.3 (4) |
N2—C9—C14—C15 | 127.7 (3) | C41—N3—C38—C33 | 166.6 (3) |
C8—C9—C14—C15 | −48.4 (4) | Cr2—N3—C38—C33 | −37.6 (3) |
C6—C1—C18—C19 | 98.7 (3) | C41—N3—C38—C39 | −2.5 (3) |
C2—C1—C18—C19 | −69.4 (3) | Cr2—N3—C38—C39 | 153.33 (19) |
C6—C1—C18—C23 | −77.1 (3) | C33—C38—C39—C40 | −166.2 (3) |
C2—C1—C18—C23 | 114.8 (3) | N3—C38—C39—C40 | 2.4 (3) |
C23—C18—C19—C20 | −0.2 (4) | C38—C39—C40—C41 | −1.3 (3) |
C1—C18—C19—C20 | −176.2 (3) | C38—N3—C41—C40 | 1.7 (3) |
C18—C19—C20—C21 | 2.5 (5) | Cr2—N3—C41—C40 | −144.5 (2) |
C19—C20—C21—C22 | −1.5 (5) | C38—N3—C41—C46 | −175.7 (3) |
C20—C21—C22—C23 | −1.8 (4) | Cr2—N3—C41—C46 | 38.0 (4) |
C20—C21—C22—C24 | 174.5 (3) | C39—C40—C41—N3 | −0.2 (4) |
C21—C22—C23—O1 | −177.2 (2) | C39—C40—C41—C46 | 177.2 (3) |
C24—C22—C23—O1 | 6.4 (4) | N4—C37—C42—C44 | 118.7 (4) |
C21—C22—C23—C18 | 4.1 (4) | C36—C37—C42—C44 | −65.8 (4) |
C24—C22—C23—C18 | −172.3 (2) | N4—C37—C42—C45 | −2.6 (4) |
C28—O1—C23—C22 | 25.4 (3) | C36—C37—C42—C45 | 172.9 (3) |
C28—O1—C23—C18 | −155.9 (2) | N4—C37—C42—C43 | −120.5 (3) |
C19—C18—C23—C22 | −3.1 (4) | C36—C37—C42—C43 | 55.0 (4) |
C1—C18—C23—C22 | 172.6 (3) | N3—C41—C46—C48 | 5.5 (4) |
C19—C18—C23—O1 | 178.1 (2) | C40—C41—C46—C48 | −171.6 (3) |
C1—C18—C23—O1 | −6.2 (4) | N3—C41—C46—C49 | −117.6 (3) |
C23—C22—C24—C27 | −34.8 (3) | C40—C41—C46—C49 | 65.3 (4) |
C21—C22—C24—C27 | 148.9 (3) | N3—C41—C46—C47 | 124.8 (3) |
C23—C22—C24—C26 | −159.2 (3) | C40—C41—C46—C47 | −52.2 (4) |
C21—C22—C24—C26 | 24.6 (4) | C1S—C2S—O1S—C3S | 175.8 (16) |
C23—C22—C24—C25 | 81.0 (3) | C2S—O1S—C3S—C4S | 170.6 (8) |
C21—C22—C24—C25 | −95.3 (3) | C5S—C6S—O2S—C7S | 94.6 (16) |
C22—C24—C27—C32 | −148.7 (3) | C6S—O2S—C7S—C8S | −115.7 (19) |
C26—C24—C27—C32 | −24.2 (4) | C9S—C10S—O3S—C11S | −131 (3) |
C25—C24—C27—C32 | 94.8 (3) | C10S—O3S—C11S—C12S | 126 (3) |
K2[Cr2(C49H56N4O)Cl2(C4H8O)3]·0.5C4H10O·0.5C4H8O | Dx = 1.286 Mg m−3 |
Mr = 1259.50 | Melting point: not measured K |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 17.554 (2) Å | Cell parameters from 9436 reflections |
b = 16.640 (3) Å | θ = 3.0–25.0° |
c = 22.267 (3) Å | µ = 0.59 mm−1 |
β = 90.785 (5)° | T = 100 K |
V = 6503.3 (18) Å3 | Block, red |
Z = 4 | 0.41 × 0.27 × 0.20 mm |
F(000) = 2668 |
Bruker APEXII CCD diffractometer | 9406 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.062 |
ω and phi scans | θmax = 25.1°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −20→20 |
Tmin = 0.697, Tmax = 0.745 | k = −19→19 |
160364 measured reflections | l = −26→26 |
11484 independent reflections |
Refinement on F2 | 776 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.067 | H-atom parameters constrained |
wR(F2) = 0.174 | w = 1/[σ2(Fo2) + (0.0425P)2 + 32.8757P] where P = (Fo2 + 2Fc2)/3 |
S = 1.15 | (Δ/σ)max < 0.001 |
11484 reflections | Δρmax = 0.79 e Å−3 |
929 parameters | Δρmin = −0.58 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. Disordered tetrahydrofuran was appropriately modeled. All structures were collected on a Bruker three-circle platform goniometer equipped with an Apex II CCD and an Oxford cryostream-cooling device fixed at 100 K. Radiation was from graphite-monochromated fine focus Mo Kα (λ = 0.71073 Å) sealed tube source.. Crystals did not show significant decay during the data collection. Data was collected as a series of φ and/or ω scans. Data integration down to 0.84 Å resolution was carried out using SAINT V8.37 A with reflection spot size optimization. Absorption corrections were made with the program SADABS. Space group assignments were determined by examination of systematic absences, E-statistics, and successive refinement of the structures. The structure was solved by the Intrinsic Phasing methods and refined by least squares methods again F2 using SHELXT-2014 (Sheldrick, 2015a) and SHELXL2014 (Sheldrick, 2015b) with the OLEX 2 (Dolomanov, et al., 2009) interface. The program PLATON (Spek, 2003) was employed to confirm the absence of higher symmetry space groups. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.41101 (4) | 0.70881 (4) | 0.13085 (3) | 0.02203 (18) | |
Cr2 | 0.58662 (4) | 0.76920 (4) | 0.13648 (3) | 0.02130 (18) | |
K1 | 0.55807 (6) | 0.56127 (7) | 0.22970 (5) | 0.0327 (3) | |
O1S | 0.6058 (8) | 0.4090 (5) | 0.2296 (10) | 0.049 (3) | 0.587 (17) |
C1S | 0.5533 (7) | 0.3465 (7) | 0.2412 (8) | 0.063 (4) | 0.587 (17) |
H1SA | 0.528328 | 0.328779 | 0.203324 | 0.076* | 0.587 (17) |
H1SB | 0.513550 | 0.365419 | 0.268906 | 0.076* | 0.587 (17) |
C2S | 0.5964 (9) | 0.2793 (9) | 0.2686 (11) | 0.091 (5) | 0.587 (17) |
H2SA | 0.603743 | 0.235917 | 0.238776 | 0.109* | 0.587 (17) |
H2SB | 0.568293 | 0.257025 | 0.303037 | 0.109* | 0.587 (17) |
C3S | 0.6713 (17) | 0.3116 (14) | 0.2890 (14) | 0.050 (4) | 0.587 (17) |
H3SA | 0.713334 | 0.276783 | 0.275147 | 0.060* | 0.587 (17) |
H3SB | 0.673816 | 0.314907 | 0.333405 | 0.060* | 0.587 (17) |
C4S | 0.6769 (16) | 0.3943 (14) | 0.2614 (14) | 0.043 (4) | 0.587 (17) |
H4SA | 0.685046 | 0.435250 | 0.293076 | 0.052* | 0.587 (17) |
H4SB | 0.720071 | 0.396599 | 0.233331 | 0.052* | 0.587 (17) |
O1T | 0.6242 (11) | 0.4168 (7) | 0.2253 (16) | 0.054 (5) | 0.413 (17) |
C1T | 0.5930 (12) | 0.3461 (10) | 0.2001 (10) | 0.066 (5) | 0.413 (17) |
H1TA | 0.610987 | 0.338887 | 0.158522 | 0.080* | 0.413 (17) |
H1TB | 0.536703 | 0.349215 | 0.199215 | 0.080* | 0.413 (17) |
C2T | 0.6191 (14) | 0.2768 (10) | 0.2390 (10) | 0.066 (5) | 0.413 (17) |
H2TA | 0.574619 | 0.246502 | 0.253899 | 0.079* | 0.413 (17) |
H2TB | 0.651435 | 0.239724 | 0.215731 | 0.079* | 0.413 (17) |
C3T | 0.663 (3) | 0.3118 (19) | 0.290 (2) | 0.050 (6) | 0.413 (17) |
H3TA | 0.710063 | 0.280237 | 0.298537 | 0.060* | 0.413 (17) |
H3TB | 0.632272 | 0.313564 | 0.326991 | 0.060* | 0.413 (17) |
C4T | 0.683 (2) | 0.396 (2) | 0.269 (2) | 0.045 (6) | 0.413 (17) |
H4TA | 0.682588 | 0.433901 | 0.303350 | 0.054* | 0.413 (17) |
H4TB | 0.733742 | 0.396666 | 0.250766 | 0.054* | 0.413 (17) |
O2S | 0.5608 (6) | 0.5163 (4) | 0.3545 (2) | 0.038 (2) | 0.790 (12) |
C5S | 0.5691 (6) | 0.4587 (5) | 0.4026 (4) | 0.050 (2) | 0.790 (12) |
H5SA | 0.604836 | 0.415591 | 0.391023 | 0.060* | 0.790 (12) |
H5SB | 0.519223 | 0.434002 | 0.411621 | 0.060* | 0.790 (12) |
C6S | 0.5993 (9) | 0.5028 (7) | 0.4567 (5) | 0.044 (3) | 0.790 (12) |
H6SA | 0.654730 | 0.493560 | 0.462031 | 0.053* | 0.790 (12) |
H6SB | 0.572965 | 0.485423 | 0.493487 | 0.053* | 0.790 (12) |
C7S | 0.5826 (5) | 0.5922 (5) | 0.4427 (4) | 0.043 (2) | 0.790 (12) |
H7SA | 0.553305 | 0.617503 | 0.475383 | 0.052* | 0.790 (12) |
H7SB | 0.630316 | 0.622723 | 0.436881 | 0.052* | 0.790 (12) |
C8S | 0.5356 (4) | 0.5880 (4) | 0.3847 (3) | 0.0345 (18) | 0.790 (12) |
H8SA | 0.480547 | 0.584603 | 0.393573 | 0.041* | 0.790 (12) |
H8SB | 0.544564 | 0.636072 | 0.359638 | 0.041* | 0.790 (12) |
O2T | 0.557 (3) | 0.5422 (16) | 0.3573 (7) | 0.041 (6) | 0.210 (12) |
C5T | 0.5298 (18) | 0.4646 (15) | 0.3745 (13) | 0.045 (6) | 0.210 (12) |
H5TA | 0.538006 | 0.424975 | 0.341988 | 0.053* | 0.210 (12) |
H5TB | 0.474658 | 0.466935 | 0.383102 | 0.053* | 0.210 (12) |
C6T | 0.575 (2) | 0.4417 (15) | 0.4300 (14) | 0.049 (7) | 0.210 (12) |
H6TA | 0.621760 | 0.412452 | 0.419488 | 0.058* | 0.210 (12) |
H6TB | 0.543955 | 0.407601 | 0.456920 | 0.058* | 0.210 (12) |
C7T | 0.594 (4) | 0.523 (2) | 0.4598 (18) | 0.046 (7) | 0.210 (12) |
H7TA | 0.563213 | 0.530714 | 0.496510 | 0.055* | 0.210 (12) |
H7TB | 0.648382 | 0.526165 | 0.470622 | 0.055* | 0.210 (12) |
C8T | 0.573 (2) | 0.5845 (14) | 0.4123 (13) | 0.045 (6) | 0.210 (12) |
H8TA | 0.526882 | 0.614913 | 0.424548 | 0.054* | 0.210 (12) |
H8TB | 0.615030 | 0.622876 | 0.406985 | 0.054* | 0.210 (12) |
K2 | 0.4356 (6) | 0.9027 (5) | 0.2266 (4) | 0.0309 (12) | 0.425 (11) |
O3S | 0.3948 (14) | 1.0310 (12) | 0.2892 (10) | 0.047 (4) | 0.425 (11) |
C9S | 0.4349 (9) | 1.0755 (10) | 0.3363 (8) | 0.050 (3) | 0.425 (11) |
H9SA | 0.455903 | 1.038433 | 0.367100 | 0.060* | 0.425 (11) |
H9SB | 0.477329 | 1.107075 | 0.319278 | 0.060* | 0.425 (11) |
C10S | 0.3786 (9) | 1.1282 (11) | 0.3620 (8) | 0.064 (4) | 0.425 (11) |
H10A | 0.402850 | 1.177023 | 0.378970 | 0.077* | 0.425 (11) |
H10B | 0.350477 | 1.100410 | 0.394233 | 0.077* | 0.425 (11) |
C11S | 0.3250 (11) | 1.1496 (14) | 0.3094 (10) | 0.057 (5) | 0.425 (11) |
H11A | 0.347279 | 1.190553 | 0.282538 | 0.069* | 0.425 (11) |
H11B | 0.274416 | 1.167740 | 0.323065 | 0.069* | 0.425 (11) |
C12S | 0.3219 (19) | 1.066 (3) | 0.280 (3) | 0.057 (6) | 0.425 (11) |
H12A | 0.282176 | 1.032270 | 0.298926 | 0.069* | 0.425 (11) |
H12B | 0.310050 | 1.070319 | 0.236563 | 0.069* | 0.425 (11) |
K2' | 0.4346 (4) | 0.9220 (5) | 0.2103 (4) | 0.0510 (16) | 0.575 (11) |
O3T | 0.3930 (10) | 1.0440 (10) | 0.2746 (9) | 0.065 (5) | 0.575 (11) |
C9T | 0.4480 (7) | 1.0974 (9) | 0.3035 (9) | 0.076 (4) | 0.575 (11) |
H9TA | 0.488837 | 1.111730 | 0.275171 | 0.092* | 0.575 (11) |
H9TB | 0.471441 | 1.070946 | 0.338974 | 0.092* | 0.575 (11) |
C10T | 0.4062 (6) | 1.1698 (7) | 0.3217 (6) | 0.054 (3) | 0.575 (11) |
H10C | 0.405035 | 1.210400 | 0.289206 | 0.065* | 0.575 (11) |
H10D | 0.429152 | 1.194037 | 0.358307 | 0.065* | 0.575 (11) |
C11T | 0.3262 (8) | 1.1371 (10) | 0.3339 (8) | 0.059 (4) | 0.575 (11) |
H11C | 0.286928 | 1.179658 | 0.330848 | 0.071* | 0.575 (11) |
H11D | 0.323401 | 1.110806 | 0.373710 | 0.071* | 0.575 (11) |
C12T | 0.3191 (11) | 1.0761 (17) | 0.2824 (16) | 0.041 (4) | 0.575 (11) |
H12C | 0.282710 | 1.033024 | 0.292793 | 0.049* | 0.575 (11) |
H12D | 0.301007 | 1.102883 | 0.245170 | 0.049* | 0.575 (11) |
Cl1 | 0.52900 (6) | 0.64638 (7) | 0.10074 (5) | 0.0269 (3) | |
Cl2 | 0.47195 (6) | 0.82881 (7) | 0.09365 (5) | 0.0289 (3) | |
O1 | 0.47373 (18) | 0.7867 (2) | 0.33659 (14) | 0.0277 (7) | |
N1 | 0.3774 (2) | 0.6086 (2) | 0.17240 (17) | 0.0233 (8) | |
N2 | 0.3313 (2) | 0.7696 (2) | 0.17552 (17) | 0.0242 (8) | |
N3 | 0.6618 (2) | 0.7106 (2) | 0.18909 (16) | 0.0226 (8) | |
N4 | 0.6155 (2) | 0.8721 (2) | 0.17729 (17) | 0.0229 (8) | |
C1 | 0.3717 (3) | 0.6899 (3) | 0.2656 (2) | 0.0250 (10) | |
C2 | 0.3832 (2) | 0.6153 (3) | 0.2353 (2) | 0.0245 (10) | |
C3 | 0.3943 (3) | 0.5372 (3) | 0.2595 (2) | 0.0292 (11) | |
H3 | 0.377189 | 0.521931 | 0.300628 | 0.035* | |
C4 | 0.3924 (3) | 0.4842 (3) | 0.2116 (2) | 0.0306 (11) | |
H4 | 0.381307 | 0.425538 | 0.215513 | 0.037* | |
C5 | 0.3817 (3) | 0.5279 (3) | 0.1587 (2) | 0.0269 (10) | |
C6 | 0.3380 (3) | 0.7603 (3) | 0.2378 (2) | 0.0259 (10) | |
C7 | 0.2985 (3) | 0.8221 (3) | 0.2664 (2) | 0.0313 (11) | |
H7A | 0.281168 | 0.820188 | 0.308964 | 0.038* | 0.425 (11) |
H7B | 0.283916 | 0.822461 | 0.309648 | 0.038* | 0.575 (11) |
C8 | 0.2640 (3) | 0.8681 (3) | 0.2209 (2) | 0.0302 (11) | |
H8A | 0.222858 | 0.908779 | 0.227007 | 0.036* | 0.425 (11) |
H8B | 0.220201 | 0.905557 | 0.227000 | 0.036* | 0.575 (11) |
C9 | 0.2837 (3) | 0.8345 (3) | 0.1658 (2) | 0.0274 (10) | |
C10 | 0.3694 (3) | 0.4958 (3) | 0.0955 (2) | 0.0315 (11) | |
C11 | 0.3026 (3) | 0.4353 (4) | 0.0970 (3) | 0.0457 (15) | |
H11E | 0.314066 | 0.392926 | 0.126305 | 0.069* | |
H11F | 0.295511 | 0.411304 | 0.057092 | 0.069* | |
H11G | 0.255897 | 0.463302 | 0.108437 | 0.069* | |
C12 | 0.4410 (3) | 0.4513 (3) | 0.0741 (2) | 0.0379 (13) | |
H12E | 0.484119 | 0.488704 | 0.073287 | 0.057* | |
H12F | 0.431755 | 0.429817 | 0.033667 | 0.057* | |
H12G | 0.452829 | 0.406973 | 0.101703 | 0.057* | |
C13 | 0.3484 (3) | 0.5623 (3) | 0.0509 (2) | 0.0407 (13) | |
H13A | 0.303389 | 0.591071 | 0.064959 | 0.061* | |
H13B | 0.337341 | 0.538470 | 0.011436 | 0.061* | |
H13C | 0.391142 | 0.599871 | 0.047536 | 0.061* | |
C14 | 0.2546 (3) | 0.8608 (3) | 0.1039 (2) | 0.0296 (11) | |
C15 | 0.1674 (3) | 0.8727 (4) | 0.1081 (3) | 0.0417 (14) | |
H15A | 0.143699 | 0.822526 | 0.121214 | 0.063* | |
H15B | 0.146699 | 0.887878 | 0.068570 | 0.063* | |
H15C | 0.156592 | 0.915374 | 0.137104 | 0.063* | |
C16 | 0.2696 (3) | 0.7981 (3) | 0.0558 (2) | 0.0338 (12) | |
H16A | 0.324488 | 0.794120 | 0.049094 | 0.051* | |
H16B | 0.243696 | 0.813785 | 0.018326 | 0.051* | |
H16C | 0.250135 | 0.745861 | 0.069023 | 0.051* | |
C17 | 0.2911 (3) | 0.9412 (3) | 0.0860 (3) | 0.0408 (13) | |
H17A | 0.281610 | 0.981388 | 0.117160 | 0.061* | |
H17B | 0.268933 | 0.959579 | 0.047743 | 0.061* | |
H17C | 0.346187 | 0.933919 | 0.081582 | 0.061* | |
C18 | 0.3725 (3) | 0.6909 (3) | 0.3328 (2) | 0.0292 (11) | |
C19 | 0.3222 (3) | 0.6422 (3) | 0.3637 (2) | 0.0347 (12) | |
H19 | 0.290249 | 0.606214 | 0.341870 | 0.042* | |
C20 | 0.3176 (3) | 0.6449 (4) | 0.4256 (2) | 0.0417 (14) | |
H20 | 0.284193 | 0.609342 | 0.445736 | 0.050* | |
C21 | 0.3615 (3) | 0.6993 (4) | 0.4586 (2) | 0.0391 (13) | |
H21 | 0.357026 | 0.701982 | 0.500982 | 0.047* | |
C22 | 0.4122 (3) | 0.7498 (3) | 0.4288 (2) | 0.0340 (12) | |
C23 | 0.4186 (3) | 0.7421 (3) | 0.3665 (2) | 0.0266 (10) | |
C24 | 0.4585 (3) | 0.8154 (3) | 0.4608 (2) | 0.0366 (12) | |
C25 | 0.4184 (3) | 0.8971 (4) | 0.4477 (3) | 0.0428 (14) | |
H25A | 0.417957 | 0.907434 | 0.404403 | 0.064* | |
H25B | 0.446091 | 0.940351 | 0.468491 | 0.064* | |
H25C | 0.365928 | 0.895119 | 0.462139 | 0.064* | |
C26 | 0.4634 (3) | 0.8028 (4) | 0.5285 (2) | 0.0458 (15) | |
H26A | 0.411875 | 0.799872 | 0.544812 | 0.069* | |
H26B | 0.490849 | 0.847902 | 0.547084 | 0.069* | |
H26C | 0.490574 | 0.752631 | 0.537239 | 0.069* | |
C27 | 0.5364 (3) | 0.8160 (3) | 0.4326 (2) | 0.0313 (11) | |
C28 | 0.6041 (3) | 0.8295 (3) | 0.4634 (2) | 0.0365 (12) | |
H28 | 0.603215 | 0.836433 | 0.505765 | 0.044* | |
C29 | 0.6723 (3) | 0.8330 (3) | 0.4346 (2) | 0.0358 (12) | |
H29 | 0.717907 | 0.843859 | 0.456657 | 0.043* | |
C30 | 0.6746 (3) | 0.8206 (3) | 0.3730 (2) | 0.0300 (11) | |
H30 | 0.722208 | 0.823487 | 0.353277 | 0.036* | |
C31 | 0.6092 (3) | 0.8042 (3) | 0.3394 (2) | 0.0246 (10) | |
C32 | 0.5405 (3) | 0.8025 (3) | 0.3701 (2) | 0.0254 (10) | |
C33 | 0.6145 (3) | 0.7954 (3) | 0.2730 (2) | 0.0237 (10) | |
C34 | 0.6048 (3) | 0.8673 (3) | 0.2392 (2) | 0.0236 (10) | |
C35 | 0.5922 (3) | 0.9455 (3) | 0.2622 (2) | 0.0251 (10) | |
H35 | 0.606699 | 0.961362 | 0.304122 | 0.030* | 0.425 (11) |
H35A | 0.602880 | 0.961416 | 0.304779 | 0.030* | 0.575 (11) |
C36 | 0.5987 (3) | 0.9982 (3) | 0.2127 (2) | 0.0284 (11) | |
H36 | 0.605245 | 1.057803 | 0.215805 | 0.034* | 0.425 (11) |
H36A | 0.609007 | 1.057159 | 0.216340 | 0.034* | 0.575 (11) |
C37 | 0.6144 (3) | 0.9531 (3) | 0.1621 (2) | 0.0253 (10) | |
C38 | 0.6509 (3) | 0.7245 (3) | 0.2510 (2) | 0.0232 (10) | |
C39 | 0.6879 (3) | 0.6634 (3) | 0.2836 (2) | 0.0261 (10) | |
H39 | 0.701016 | 0.666389 | 0.327401 | 0.031* | |
C40 | 0.7254 (3) | 0.6146 (3) | 0.2420 (2) | 0.0262 (10) | |
H40 | 0.768935 | 0.577990 | 0.252051 | 0.031* | |
C41 | 0.7092 (3) | 0.6452 (3) | 0.1848 (2) | 0.0237 (10) | |
C42 | 0.6341 (3) | 0.9833 (3) | 0.1000 (2) | 0.0311 (11) | |
C43 | 0.6968 (3) | 1.0466 (3) | 0.1068 (2) | 0.0380 (13) | |
H43A | 0.678089 | 1.091449 | 0.131065 | 0.057* | |
H43B | 0.710984 | 1.066375 | 0.067063 | 0.057* | |
H43C | 0.741391 | 1.022558 | 0.126710 | 0.057* | |
C44 | 0.5650 (3) | 1.0227 (4) | 0.0691 (3) | 0.0465 (15) | |
H44A | 0.524305 | 0.982941 | 0.064019 | 0.070* | |
H44B | 0.579839 | 1.043184 | 0.029656 | 0.070* | |
H44C | 0.546839 | 1.067322 | 0.093823 | 0.070* | |
C45 | 0.6636 (4) | 0.9156 (4) | 0.0606 (3) | 0.0504 (16) | |
H45A | 0.707002 | 0.889460 | 0.080675 | 0.076* | |
H45B | 0.679783 | 0.937620 | 0.021988 | 0.076* | |
H45C | 0.622980 | 0.876081 | 0.053713 | 0.076* | |
C46 | 0.7421 (3) | 0.6157 (3) | 0.1261 (2) | 0.0274 (10) | |
C47 | 0.8283 (3) | 0.6028 (3) | 0.1361 (2) | 0.0364 (12) | |
H47A | 0.853194 | 0.654836 | 0.142788 | 0.055* | |
H47B | 0.849905 | 0.577001 | 0.100616 | 0.055* | |
H47C | 0.836723 | 0.568381 | 0.171295 | 0.055* | |
C48 | 0.7310 (3) | 0.6761 (3) | 0.0753 (2) | 0.0299 (11) | |
H48A | 0.676691 | 0.680186 | 0.065028 | 0.045* | |
H48B | 0.759132 | 0.658112 | 0.040029 | 0.045* | |
H48C | 0.750098 | 0.728751 | 0.088183 | 0.045* | |
C49 | 0.7073 (3) | 0.5327 (3) | 0.1078 (3) | 0.0383 (13) | |
H49A | 0.714568 | 0.494425 | 0.140874 | 0.057* | |
H49B | 0.732884 | 0.512540 | 0.071981 | 0.057* | |
H49C | 0.652788 | 0.539021 | 0.099180 | 0.057* | |
C13S | 1.1241 (7) | 0.2047 (8) | 0.5837 (6) | 0.055 (3) | 0.5 |
H13D | 1.147286 | 0.242224 | 0.612500 | 0.082* | 0.5 |
H13E | 1.158965 | 0.195907 | 0.550316 | 0.082* | 0.5 |
H13F | 1.114029 | 0.153390 | 0.603694 | 0.082* | 0.5 |
C14S | 1.0490 (6) | 0.2399 (7) | 0.5595 (4) | 0.037 (2) | 0.5 |
H14A | 1.059229 | 0.289057 | 0.535836 | 0.044* | 0.5 |
H14B | 1.023103 | 0.200483 | 0.532944 | 0.044* | 0.5 |
O4S | 1.0029 (4) | 0.2584 (4) | 0.6079 (3) | 0.0334 (15) | 0.5 |
C15S | 0.9370 (8) | 0.2847 (12) | 0.5806 (9) | 0.070 (4) | 0.5 |
H15D | 0.914548 | 0.241795 | 0.555103 | 0.084* | 0.5 |
H15E | 0.947210 | 0.332139 | 0.555065 | 0.084* | 0.5 |
C16S | 0.8817 (12) | 0.3074 (15) | 0.6326 (12) | 0.114 (8) | 0.5 |
H16D | 0.900885 | 0.284512 | 0.670490 | 0.171* | 0.5 |
H16E | 0.830837 | 0.285753 | 0.623737 | 0.171* | 0.5 |
H16F | 0.878769 | 0.365975 | 0.636257 | 0.171* | 0.5 |
O5S | 0.9185 (7) | 0.4090 (8) | 0.6433 (5) | 0.091 (3) | 0.5 |
C17S | 0.9528 (10) | 0.3370 (10) | 0.6732 (8) | 0.085 (4) | 0.5 |
H17D | 0.955086 | 0.342997 | 0.717459 | 0.102* | 0.5 |
H17E | 1.004235 | 0.324935 | 0.657999 | 0.102* | 0.5 |
C18S | 0.8952 (12) | 0.2749 (11) | 0.6538 (8) | 0.078 (5) | 0.5 |
H18A | 0.844068 | 0.286057 | 0.669990 | 0.094* | 0.5 |
H18B | 0.911247 | 0.219843 | 0.665161 | 0.094* | 0.5 |
C19S | 0.8979 (15) | 0.2882 (12) | 0.5853 (8) | 0.085 (5) | 0.5 |
H19A | 0.945763 | 0.267300 | 0.568183 | 0.102* | 0.5 |
H19B | 0.853863 | 0.263034 | 0.564454 | 0.102* | 0.5 |
C20S | 0.8943 (12) | 0.3795 (10) | 0.5820 (8) | 0.090 (5) | 0.5 |
H20A | 0.929118 | 0.399948 | 0.550883 | 0.108* | 0.5 |
H20B | 0.841862 | 0.397503 | 0.572069 | 0.108* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0242 (4) | 0.0191 (4) | 0.0228 (4) | 0.0003 (3) | 0.0007 (3) | −0.0001 (3) |
Cr2 | 0.0235 (4) | 0.0198 (4) | 0.0206 (4) | 0.0004 (3) | −0.0004 (3) | −0.0006 (3) |
K1 | 0.0276 (6) | 0.0356 (6) | 0.0350 (6) | −0.0011 (5) | 0.0022 (5) | 0.0036 (5) |
O1S | 0.042 (6) | 0.038 (5) | 0.066 (6) | 0.007 (4) | −0.012 (6) | 0.003 (5) |
C1S | 0.047 (6) | 0.053 (6) | 0.089 (9) | −0.004 (5) | −0.014 (6) | 0.017 (6) |
C2S | 0.064 (8) | 0.073 (8) | 0.135 (13) | −0.015 (6) | −0.025 (9) | 0.046 (9) |
C3S | 0.040 (8) | 0.045 (8) | 0.066 (8) | 0.008 (6) | 0.003 (6) | 0.015 (7) |
C4S | 0.034 (7) | 0.045 (7) | 0.051 (10) | 0.008 (6) | 0.001 (6) | 0.016 (7) |
O1T | 0.039 (9) | 0.045 (7) | 0.078 (10) | −0.006 (6) | −0.024 (9) | 0.007 (6) |
C1T | 0.061 (10) | 0.056 (8) | 0.081 (11) | 0.000 (7) | −0.031 (8) | −0.009 (7) |
C2T | 0.071 (11) | 0.040 (7) | 0.086 (11) | 0.003 (7) | −0.028 (9) | −0.015 (7) |
C3T | 0.029 (11) | 0.047 (10) | 0.072 (11) | 0.002 (8) | −0.017 (9) | 0.001 (8) |
C4T | 0.030 (9) | 0.044 (9) | 0.060 (12) | 0.002 (8) | −0.010 (8) | −0.007 (8) |
O2S | 0.055 (4) | 0.028 (4) | 0.032 (3) | 0.005 (4) | 0.002 (3) | −0.004 (2) |
C5S | 0.066 (6) | 0.040 (4) | 0.044 (5) | 0.010 (4) | 0.005 (5) | 0.005 (3) |
C6S | 0.039 (5) | 0.056 (6) | 0.038 (4) | 0.011 (5) | 0.003 (4) | 0.007 (4) |
C7S | 0.047 (4) | 0.052 (4) | 0.031 (4) | 0.006 (4) | −0.006 (4) | −0.003 (4) |
C8S | 0.040 (4) | 0.036 (4) | 0.027 (4) | 0.004 (3) | 0.004 (3) | −0.001 (3) |
O2T | 0.058 (13) | 0.032 (11) | 0.034 (9) | −0.005 (11) | 0.007 (9) | 0.000 (8) |
C5T | 0.053 (13) | 0.032 (10) | 0.049 (12) | −0.004 (10) | 0.001 (10) | 0.004 (9) |
C6T | 0.059 (14) | 0.042 (10) | 0.045 (13) | 0.002 (11) | 0.000 (12) | 0.004 (9) |
C7T | 0.055 (16) | 0.048 (13) | 0.036 (10) | 0.006 (11) | 0.001 (11) | −0.008 (10) |
C8T | 0.055 (13) | 0.041 (9) | 0.040 (11) | −0.001 (10) | −0.001 (11) | −0.004 (9) |
K2 | 0.032 (2) | 0.023 (2) | 0.037 (3) | 0.0004 (16) | −0.0005 (18) | 0.0010 (16) |
O3S | 0.041 (6) | 0.039 (6) | 0.061 (8) | 0.012 (5) | −0.017 (6) | −0.024 (6) |
C9S | 0.042 (6) | 0.039 (7) | 0.067 (8) | 0.004 (5) | −0.017 (6) | −0.019 (6) |
C10S | 0.049 (7) | 0.062 (7) | 0.080 (8) | 0.007 (6) | −0.015 (6) | −0.038 (6) |
C11S | 0.037 (7) | 0.056 (8) | 0.077 (10) | 0.012 (6) | −0.003 (7) | −0.029 (8) |
C12S | 0.041 (10) | 0.048 (9) | 0.084 (11) | 0.005 (8) | −0.001 (9) | −0.033 (9) |
K2' | 0.0238 (15) | 0.058 (4) | 0.071 (4) | −0.002 (2) | 0.002 (2) | −0.041 (3) |
O3T | 0.038 (5) | 0.053 (7) | 0.104 (10) | 0.003 (5) | 0.005 (6) | −0.040 (7) |
C9T | 0.050 (6) | 0.062 (7) | 0.117 (9) | 0.003 (5) | −0.004 (6) | −0.046 (7) |
C10T | 0.038 (5) | 0.044 (5) | 0.081 (7) | 0.001 (4) | −0.007 (5) | −0.028 (5) |
C11T | 0.039 (5) | 0.058 (7) | 0.081 (9) | −0.001 (5) | 0.003 (6) | −0.036 (7) |
C12T | 0.021 (7) | 0.047 (12) | 0.054 (9) | 0.003 (6) | −0.001 (6) | −0.016 (8) |
Cl1 | 0.0259 (6) | 0.0235 (6) | 0.0313 (6) | −0.0012 (5) | 0.0018 (5) | −0.0056 (5) |
Cl2 | 0.0264 (6) | 0.0239 (6) | 0.0363 (6) | −0.0024 (5) | −0.0046 (5) | 0.0055 (5) |
O1 | 0.0244 (17) | 0.0361 (19) | 0.0227 (17) | −0.0029 (15) | 0.0010 (13) | −0.0005 (14) |
N1 | 0.023 (2) | 0.022 (2) | 0.025 (2) | 0.0006 (16) | 0.0015 (16) | 0.0029 (16) |
N2 | 0.023 (2) | 0.022 (2) | 0.027 (2) | 0.0008 (16) | −0.0002 (16) | 0.0009 (16) |
N3 | 0.027 (2) | 0.023 (2) | 0.0189 (19) | 0.0003 (16) | 0.0008 (15) | −0.0017 (16) |
N4 | 0.025 (2) | 0.021 (2) | 0.023 (2) | 0.0005 (16) | −0.0006 (16) | −0.0017 (16) |
C1 | 0.025 (2) | 0.027 (3) | 0.022 (2) | −0.001 (2) | −0.0013 (19) | 0.0034 (19) |
C2 | 0.018 (2) | 0.029 (3) | 0.027 (2) | −0.0030 (19) | −0.0002 (18) | 0.000 (2) |
C3 | 0.023 (2) | 0.030 (3) | 0.034 (3) | −0.001 (2) | 0.003 (2) | 0.006 (2) |
C4 | 0.024 (2) | 0.024 (3) | 0.044 (3) | −0.001 (2) | 0.001 (2) | 0.005 (2) |
C5 | 0.023 (2) | 0.025 (3) | 0.032 (3) | −0.003 (2) | 0.003 (2) | 0.000 (2) |
C6 | 0.023 (2) | 0.028 (3) | 0.027 (2) | 0.001 (2) | 0.0004 (19) | −0.001 (2) |
C7 | 0.028 (3) | 0.034 (3) | 0.032 (3) | 0.003 (2) | 0.000 (2) | −0.005 (2) |
C8 | 0.024 (2) | 0.029 (3) | 0.037 (3) | 0.006 (2) | −0.003 (2) | −0.005 (2) |
C9 | 0.022 (2) | 0.024 (3) | 0.037 (3) | 0.000 (2) | 0.001 (2) | 0.000 (2) |
C10 | 0.036 (3) | 0.024 (3) | 0.034 (3) | −0.003 (2) | −0.002 (2) | −0.007 (2) |
C11 | 0.043 (3) | 0.047 (4) | 0.048 (3) | −0.014 (3) | 0.004 (3) | −0.015 (3) |
C12 | 0.047 (3) | 0.029 (3) | 0.038 (3) | −0.002 (2) | 0.007 (2) | −0.006 (2) |
C13 | 0.048 (3) | 0.037 (3) | 0.037 (3) | −0.003 (3) | −0.015 (3) | −0.008 (2) |
C14 | 0.029 (3) | 0.022 (2) | 0.038 (3) | 0.005 (2) | −0.002 (2) | 0.006 (2) |
C15 | 0.033 (3) | 0.052 (4) | 0.040 (3) | 0.010 (3) | −0.005 (2) | 0.010 (3) |
C16 | 0.035 (3) | 0.036 (3) | 0.030 (3) | 0.003 (2) | −0.008 (2) | 0.004 (2) |
C17 | 0.047 (3) | 0.028 (3) | 0.048 (3) | 0.003 (2) | 0.001 (3) | 0.013 (2) |
C18 | 0.025 (3) | 0.035 (3) | 0.028 (3) | 0.001 (2) | 0.001 (2) | 0.000 (2) |
C19 | 0.030 (3) | 0.042 (3) | 0.032 (3) | −0.005 (2) | 0.000 (2) | 0.000 (2) |
C20 | 0.039 (3) | 0.048 (3) | 0.038 (3) | −0.009 (3) | 0.009 (2) | 0.006 (3) |
C21 | 0.039 (3) | 0.052 (4) | 0.026 (3) | −0.003 (3) | 0.007 (2) | 0.002 (2) |
C22 | 0.032 (3) | 0.045 (3) | 0.025 (3) | 0.004 (2) | 0.004 (2) | 0.000 (2) |
C23 | 0.026 (2) | 0.029 (3) | 0.025 (2) | 0.001 (2) | 0.002 (2) | 0.004 (2) |
C24 | 0.040 (3) | 0.044 (3) | 0.027 (3) | −0.001 (3) | 0.001 (2) | −0.006 (2) |
C25 | 0.043 (3) | 0.044 (3) | 0.042 (3) | 0.005 (3) | 0.004 (3) | −0.013 (3) |
C26 | 0.041 (3) | 0.068 (4) | 0.029 (3) | −0.003 (3) | 0.006 (2) | −0.008 (3) |
C27 | 0.034 (3) | 0.030 (3) | 0.029 (3) | −0.001 (2) | 0.002 (2) | −0.004 (2) |
C28 | 0.044 (3) | 0.042 (3) | 0.023 (3) | −0.008 (3) | −0.001 (2) | −0.006 (2) |
C29 | 0.033 (3) | 0.042 (3) | 0.032 (3) | −0.002 (2) | −0.008 (2) | 0.000 (2) |
C30 | 0.030 (3) | 0.030 (3) | 0.030 (3) | −0.004 (2) | −0.001 (2) | −0.004 (2) |
C31 | 0.029 (3) | 0.022 (2) | 0.023 (2) | 0.001 (2) | −0.0007 (19) | 0.0007 (19) |
C32 | 0.032 (3) | 0.020 (2) | 0.024 (2) | −0.002 (2) | −0.001 (2) | −0.0032 (19) |
C33 | 0.023 (2) | 0.028 (2) | 0.020 (2) | −0.0025 (19) | −0.0013 (18) | −0.0025 (19) |
C34 | 0.021 (2) | 0.022 (2) | 0.029 (2) | −0.0013 (18) | 0.0023 (19) | −0.0002 (19) |
C35 | 0.022 (2) | 0.025 (2) | 0.028 (2) | −0.0012 (19) | −0.0010 (19) | −0.005 (2) |
C36 | 0.026 (2) | 0.023 (2) | 0.036 (3) | −0.002 (2) | −0.002 (2) | −0.002 (2) |
C37 | 0.023 (2) | 0.027 (3) | 0.026 (2) | −0.0018 (19) | 0.0004 (19) | 0.002 (2) |
C38 | 0.025 (2) | 0.022 (2) | 0.023 (2) | −0.0018 (19) | 0.0009 (19) | −0.0003 (19) |
C39 | 0.026 (2) | 0.026 (3) | 0.026 (2) | 0.000 (2) | −0.0037 (19) | 0.002 (2) |
C40 | 0.023 (2) | 0.026 (3) | 0.030 (3) | 0.003 (2) | −0.0012 (19) | 0.001 (2) |
C41 | 0.023 (2) | 0.021 (2) | 0.027 (2) | −0.0002 (19) | 0.0003 (19) | −0.0022 (19) |
C42 | 0.039 (3) | 0.028 (3) | 0.027 (3) | −0.007 (2) | −0.001 (2) | 0.002 (2) |
C43 | 0.041 (3) | 0.036 (3) | 0.037 (3) | −0.009 (2) | 0.001 (2) | 0.011 (2) |
C44 | 0.052 (4) | 0.047 (4) | 0.040 (3) | −0.016 (3) | −0.016 (3) | 0.015 (3) |
C45 | 0.078 (5) | 0.039 (3) | 0.034 (3) | −0.017 (3) | 0.025 (3) | −0.001 (3) |
C46 | 0.029 (3) | 0.027 (3) | 0.026 (2) | 0.005 (2) | 0.004 (2) | −0.002 (2) |
C47 | 0.035 (3) | 0.040 (3) | 0.034 (3) | 0.011 (2) | 0.006 (2) | −0.002 (2) |
C48 | 0.032 (3) | 0.030 (3) | 0.028 (3) | 0.005 (2) | 0.004 (2) | −0.004 (2) |
C49 | 0.046 (3) | 0.028 (3) | 0.040 (3) | 0.003 (2) | 0.006 (3) | −0.008 (2) |
C13S | 0.042 (6) | 0.060 (8) | 0.063 (8) | 0.005 (6) | 0.008 (5) | −0.011 (7) |
C14S | 0.048 (5) | 0.037 (6) | 0.026 (5) | −0.009 (4) | 0.000 (4) | 0.003 (4) |
O4S | 0.030 (3) | 0.038 (4) | 0.033 (4) | 0.001 (3) | 0.003 (3) | 0.003 (3) |
C15S | 0.050 (7) | 0.050 (8) | 0.110 (11) | 0.007 (7) | −0.022 (7) | 0.000 (8) |
C16S | 0.069 (11) | 0.113 (16) | 0.160 (18) | 0.044 (11) | 0.038 (12) | 0.050 (14) |
O5S | 0.104 (9) | 0.092 (7) | 0.078 (7) | 0.001 (7) | −0.010 (6) | 0.006 (6) |
C17S | 0.091 (11) | 0.084 (10) | 0.080 (9) | −0.011 (7) | −0.001 (8) | 0.021 (8) |
C18S | 0.089 (11) | 0.079 (9) | 0.067 (8) | −0.002 (9) | 0.000 (8) | −0.004 (8) |
C19S | 0.113 (14) | 0.074 (8) | 0.069 (8) | 0.005 (11) | 0.015 (9) | 0.007 (7) |
C20S | 0.097 (11) | 0.082 (8) | 0.091 (9) | −0.009 (9) | −0.024 (9) | 0.001 (7) |
Cr1—N1 | 2.000 (4) | C1—C18 | 1.498 (7) |
Cr1—N2 | 2.002 (4) | C2—C3 | 1.419 (7) |
Cr1—Cl2 | 2.4170 (14) | C3—C4 | 1.384 (7) |
Cr1—Cl1 | 2.4200 (14) | C3—H3 | 1.0000 |
Cr1—K2 | 3.888 (10) | C4—C5 | 1.395 (7) |
Cr1—K2' | 3.983 (7) | C4—H4 | 1.0000 |
Cr2—N4 | 2.001 (4) | C5—C10 | 1.518 (7) |
Cr2—N3 | 2.005 (4) | C6—C7 | 1.398 (7) |
Cr2—Cl1 | 2.4105 (14) | C7—C8 | 1.401 (7) |
Cr2—Cl2 | 2.4274 (14) | C7—H7A | 1.0000 |
K1—O1S | 2.668 (8) | C7—H7B | 1.0000 |
K1—O1T | 2.672 (13) | C8—C9 | 1.397 (7) |
K1—O2T | 2.860 (15) | C8—H8A | 1.0000 |
K1—O2S | 2.877 (5) | C8—H8B | 1.0000 |
K1—C3 | 2.987 (5) | C9—C14 | 1.529 (7) |
K1—C39 | 3.074 (5) | C10—C13 | 1.529 (7) |
K1—C40 | 3.077 (5) | C10—C12 | 1.541 (7) |
K1—C41 | 3.171 (5) | C10—C11 | 1.546 (7) |
K1—C4 | 3.199 (5) | C11—H11E | 0.9800 |
K1—C38 | 3.199 (5) | C11—H11F | 0.9800 |
K1—C2 | 3.203 (5) | C11—H11G | 0.9800 |
K1—N3 | 3.218 (4) | C12—H12E | 0.9800 |
O1S—C1S | 1.416 (15) | C12—H12F | 0.9800 |
O1S—C4S | 1.447 (13) | C12—H12G | 0.9800 |
C1S—C2S | 1.476 (14) | C13—H13A | 0.9800 |
C1S—H1SA | 0.9900 | C13—H13B | 0.9800 |
C1S—H1SB | 0.9900 | C13—H13C | 0.9800 |
C2S—C3S | 1.487 (19) | C14—C16 | 1.521 (7) |
C2S—H2SA | 0.9900 | C14—C17 | 1.538 (7) |
C2S—H2SB | 0.9900 | C14—C15 | 1.547 (7) |
C3S—C4S | 1.511 (12) | C15—H15A | 0.9800 |
C3S—H3SA | 0.9900 | C15—H15B | 0.9800 |
C3S—H3SB | 0.9900 | C15—H15C | 0.9800 |
C4S—H4SA | 0.9900 | C16—H16A | 0.9800 |
C4S—H4SB | 0.9900 | C16—H16B | 0.9800 |
O1T—C1T | 1.411 (18) | C16—H16C | 0.9800 |
O1T—C4T | 1.451 (15) | C17—H17A | 0.9800 |
C1T—C2T | 1.509 (17) | C17—H17B | 0.9800 |
C1T—H1TA | 0.9900 | C17—H17C | 0.9800 |
C1T—H1TB | 0.9900 | C18—C23 | 1.388 (7) |
C2T—C3T | 1.49 (2) | C18—C19 | 1.388 (7) |
C2T—H2TA | 0.9900 | C19—C20 | 1.381 (7) |
C2T—H2TB | 0.9900 | C19—H19 | 0.9500 |
C3T—C4T | 1.513 (16) | C20—C21 | 1.391 (8) |
C3T—H3TA | 0.9900 | C20—H20 | 0.9500 |
C3T—H3TB | 0.9900 | C21—C22 | 1.398 (8) |
C4T—H4TA | 0.9900 | C21—H21 | 0.9500 |
C4T—H4TB | 0.9900 | C22—C23 | 1.401 (7) |
O2S—C8S | 1.442 (10) | C22—C24 | 1.530 (8) |
O2S—C5S | 1.444 (10) | C24—C27 | 1.513 (7) |
C5S—C6S | 1.500 (14) | C24—C26 | 1.525 (7) |
C5S—H5SA | 0.9900 | C24—C25 | 1.557 (8) |
C5S—H5SB | 0.9900 | C25—H25A | 0.9800 |
C6S—C7S | 1.547 (13) | C25—H25B | 0.9800 |
C6S—H6SA | 0.9900 | C25—H25C | 0.9800 |
C6S—H6SB | 0.9900 | C26—H26A | 0.9800 |
C7S—C8S | 1.525 (10) | C26—H26B | 0.9800 |
C7S—H7SA | 0.9900 | C26—H26C | 0.9800 |
C7S—H7SB | 0.9900 | C27—C28 | 1.382 (7) |
C8S—H8SA | 0.9900 | C27—C32 | 1.413 (7) |
C8S—H8SB | 0.9900 | C28—C29 | 1.367 (8) |
O2T—C5T | 1.43 (2) | C28—H28 | 0.9500 |
O2T—C8T | 1.434 (19) | C29—C30 | 1.389 (7) |
C5T—C6T | 1.51 (2) | C29—H29 | 0.9500 |
C5T—H5TA | 0.9900 | C30—C31 | 1.389 (7) |
C5T—H5TB | 0.9900 | C30—H30 | 0.9500 |
C6T—C7T | 1.54 (2) | C31—C32 | 1.394 (7) |
C6T—H6TA | 0.9900 | C31—C33 | 1.491 (6) |
C6T—H6TB | 0.9900 | C33—C34 | 1.422 (7) |
C7T—C8T | 1.52 (2) | C33—C38 | 1.430 (6) |
C7T—H7TA | 0.9900 | C34—C35 | 1.416 (7) |
C7T—H7TB | 0.9900 | C35—C36 | 1.415 (7) |
C8T—H8TA | 0.9900 | C35—H35 | 1.0000 |
C8T—H8TB | 0.9900 | C35—H35A | 1.0000 |
K2—O3S | 2.653 (19) | C36—C37 | 1.384 (7) |
K2—C7 | 2.904 (10) | C36—H36 | 1.0000 |
K2—C6 | 2.936 (10) | C36—H36A | 1.0000 |
K2—C35 | 2.938 (11) | C37—C42 | 1.516 (7) |
K2—C34 | 3.038 (11) | C38—C39 | 1.404 (7) |
K2—C8 | 3.067 (11) | C39—C40 | 1.403 (7) |
K2—N2 | 3.081 (10) | C39—H39 | 1.0000 |
K2—C9 | 3.183 (11) | C40—C41 | 1.397 (7) |
K2—O1 | 3.183 (7) | C40—H40 | 1.0000 |
K2—Cl2 | 3.276 (10) | C41—C46 | 1.519 (6) |
K2—C36 | 3.293 (11) | C42—C45 | 1.524 (8) |
K2—N4 | 3.396 (11) | C42—C43 | 1.529 (7) |
O3S—C12S | 1.416 (16) | C42—C44 | 1.533 (8) |
O3S—C9S | 1.458 (14) | C43—H43A | 0.9800 |
C9S—C10S | 1.446 (15) | C43—H43B | 0.9800 |
C9S—H9SA | 0.9900 | C43—H43C | 0.9800 |
C9S—H9SB | 0.9900 | C44—H44A | 0.9800 |
C10S—C11S | 1.535 (17) | C44—H44B | 0.9800 |
C10S—H10A | 0.9900 | C44—H44C | 0.9800 |
C10S—H10B | 0.9900 | C45—H45A | 0.9800 |
C11S—C12S | 1.54 (2) | C45—H45B | 0.9800 |
C11S—H11A | 0.9900 | C45—H45C | 0.9800 |
C11S—H11B | 0.9900 | C46—C48 | 1.523 (7) |
C12S—H12A | 0.9900 | C46—C47 | 1.542 (7) |
C12S—H12B | 0.9900 | C46—C49 | 1.561 (7) |
K2'—O3T | 2.594 (14) | C47—H47A | 0.9800 |
K2'—C35 | 3.009 (8) | C47—H47B | 0.9800 |
K2'—Cl2 | 3.103 (7) | C47—H47C | 0.9800 |
K2'—C8 | 3.139 (8) | C48—H48A | 0.9800 |
K2'—C36 | 3.147 (8) | C48—H48B | 0.9800 |
K2'—C9 | 3.170 (8) | C48—H48C | 0.9800 |
K2'—C7 | 3.181 (9) | C49—H49A | 0.9800 |
K2'—C34 | 3.181 (8) | C49—H49B | 0.9800 |
K2'—O5Si | 3.193 (16) | C49—H49C | 0.9800 |
K2'—N2 | 3.206 (8) | C13S—C14S | 1.534 (15) |
K2'—C6 | 3.243 (9) | C13S—H13D | 0.9800 |
K2'—N4 | 3.373 (8) | C13S—H13E | 0.9800 |
O3T—C12T | 1.417 (14) | C13S—H13F | 0.9800 |
O3T—C9T | 1.455 (13) | C14S—O4S | 1.391 (11) |
C9T—C10T | 1.471 (13) | C14S—H14A | 0.9900 |
C9T—H9TA | 0.9900 | C14S—H14B | 0.9900 |
C9T—H9TB | 0.9900 | O4S—C15S | 1.371 (14) |
C10T—C11T | 1.534 (15) | C15S—C16S | 1.57 (2) |
C10T—H10C | 0.9900 | C15S—H15D | 0.9900 |
C10T—H10D | 0.9900 | C15S—H15E | 0.9900 |
C11T—C12T | 1.535 (16) | C16S—H16D | 0.9800 |
C11T—H11C | 0.9900 | C16S—H16E | 0.9800 |
C11T—H11D | 0.9900 | C16S—H16F | 0.9800 |
C12T—H12C | 0.9900 | O5S—C17S | 1.494 (17) |
C12T—H12D | 0.9900 | O5S—C20S | 1.508 (17) |
O1—C23 | 1.395 (6) | C17S—C18S | 1.51 (2) |
O1—C32 | 1.405 (6) | C17S—H17D | 0.9900 |
N1—C5 | 1.378 (6) | C17S—H17E | 0.9900 |
N1—C2 | 1.408 (6) | C18S—C19S | 1.54 (3) |
N2—C9 | 1.381 (6) | C18S—H18A | 0.9900 |
N2—C6 | 1.399 (6) | C18S—H18B | 0.9900 |
N3—C41 | 1.375 (6) | C19S—C20S | 1.52 (2) |
N3—C38 | 1.413 (6) | C19S—H19A | 0.9900 |
N4—C37 | 1.389 (6) | C19S—H19B | 0.9900 |
N4—C34 | 1.396 (6) | C20S—H20A | 0.9900 |
C1—C2 | 1.428 (7) | C20S—H20B | 0.9900 |
C1—C6 | 1.447 (7) | ||
N1—Cr1—N2 | 88.81 (16) | H11C—C11T—H11D | 109.6 |
N1—Cr1—Cl2 | 169.13 (12) | O3T—C12T—C11T | 106.1 (9) |
N2—Cr1—Cl2 | 93.93 (12) | O3T—C12T—H12C | 110.5 |
N1—Cr1—Cl1 | 91.66 (11) | C11T—C12T—H12C | 110.5 |
N2—Cr1—Cl1 | 163.96 (12) | O3T—C12T—H12D | 110.5 |
Cl2—Cr1—Cl1 | 82.83 (5) | C11T—C12T—H12D | 110.5 |
N1—Cr1—K2 | 118.01 (15) | H12C—C12T—H12D | 108.7 |
N2—Cr1—K2 | 51.78 (18) | Cr2—Cl1—Cr1 | 84.34 (4) |
Cl2—Cr1—K2 | 57.04 (11) | Cr2—Cl1—K1 | 91.02 (4) |
Cl1—Cr1—K2 | 114.78 (15) | Cr1—Cl1—K1 | 93.85 (4) |
N1—Cr1—K2' | 124.53 (17) | Cr1—Cl2—Cr2 | 84.05 (4) |
N2—Cr1—K2' | 53.02 (15) | Cr1—Cl2—K2' | 91.52 (16) |
Cl2—Cr1—K2' | 51.14 (13) | Cr2—Cl2—K2' | 93.38 (15) |
Cl1—Cr1—K2' | 114.90 (10) | Cr1—Cl2—K2 | 84.71 (14) |
N4—Cr2—N3 | 89.43 (15) | Cr2—Cl2—K2 | 88.24 (16) |
N4—Cr2—Cl1 | 168.02 (12) | C23—O1—C32 | 115.2 (3) |
N3—Cr2—Cl1 | 92.90 (11) | C23—O1—K2 | 123.3 (3) |
N4—Cr2—Cl2 | 91.85 (11) | C32—O1—K2 | 117.3 (3) |
N3—Cr2—Cl2 | 164.49 (12) | C5—N1—C2 | 107.1 (4) |
Cl1—Cr2—Cl2 | 82.81 (5) | C5—N1—Cr1 | 133.8 (3) |
O1T—K1—O2T | 86.8 (10) | C2—N1—Cr1 | 112.1 (3) |
O1S—K1—O2S | 75.7 (5) | C9—N2—C6 | 106.5 (4) |
O1S—K1—C3 | 100.1 (4) | C9—N2—Cr1 | 138.0 (3) |
O1T—K1—C3 | 107.9 (5) | C6—N2—Cr1 | 112.8 (3) |
O2T—K1—C3 | 75.4 (9) | C9—N2—K2 | 81.4 (3) |
O2S—K1—C3 | 75.7 (2) | C6—N2—K2 | 70.9 (3) |
O1S—K1—C39 | 107.1 (3) | Cr1—N2—K2 | 97.5 (2) |
O1T—K1—C39 | 101.0 (5) | C9—N2—K2' | 76.0 (3) |
O2T—K1—C39 | 71.7 (7) | C6—N2—K2' | 79.0 (3) |
O2S—K1—C39 | 76.4 (2) | Cr1—N2—K2' | 97.06 (18) |
C3—K1—C39 | 134.27 (14) | C41—N3—C38 | 106.7 (4) |
O1S—K1—C40 | 88.5 (3) | C41—N3—Cr2 | 137.6 (3) |
O1T—K1—C40 | 81.2 (4) | C38—N3—Cr2 | 113.2 (3) |
O2T—K1—C40 | 87.7 (9) | C41—N3—K1 | 75.7 (2) |
O2S—K1—C40 | 89.2 (2) | C38—N3—K1 | 76.6 (2) |
C3—K1—C40 | 159.96 (14) | Cr2—N3—K1 | 99.75 (14) |
C39—K1—C40 | 26.36 (13) | C37—N4—C34 | 107.1 (4) |
O1S—K1—C41 | 98.8 (4) | C37—N4—Cr2 | 135.8 (3) |
O1T—K1—C41 | 91.1 (5) | C34—N4—Cr2 | 111.3 (3) |
O2T—K1—C41 | 112.1 (8) | C37—N4—K2' | 78.7 (3) |
O2S—K1—C41 | 114.6 (2) | C34—N4—K2' | 70.1 (3) |
C3—K1—C41 | 160.22 (13) | Cr2—N4—K2' | 94.36 (17) |
C39—K1—C41 | 42.33 (12) | C37—N4—K2 | 85.6 (3) |
C40—K1—C41 | 25.79 (12) | C34—N4—K2 | 63.4 (3) |
O1S—K1—C4 | 84.5 (3) | Cr2—N4—K2 | 92.5 (2) |
O1T—K1—C4 | 91.7 (4) | C2—C1—C6 | 124.2 (4) |
O2T—K1—C4 | 93.7 (8) | C2—C1—C18 | 118.8 (4) |
O2S—K1—C4 | 91.2 (2) | C6—C1—C18 | 114.6 (4) |
C3—K1—C4 | 25.56 (13) | N1—C2—C3 | 108.2 (4) |
C39—K1—C4 | 159.82 (13) | N1—C2—C1 | 122.0 (4) |
C40—K1—C4 | 172.74 (13) | C3—C2—C1 | 129.5 (4) |
C41—K1—C4 | 154.14 (13) | N1—C2—K1 | 89.7 (3) |
O1S—K1—C38 | 130.3 (3) | C3—C2—K1 | 68.4 (3) |
O1T—K1—C38 | 123.3 (4) | C1—C2—K1 | 113.8 (3) |
O2T—K1—C38 | 87.5 (6) | C4—C3—C2 | 106.8 (4) |
O2S—K1—C38 | 94.37 (19) | C4—C3—K1 | 85.8 (3) |
C3—K1—C38 | 124.79 (13) | C2—C3—K1 | 85.4 (3) |
C39—K1—C38 | 25.77 (12) | C4—C3—H3 | 122.6 |
C40—K1—C38 | 42.14 (12) | C2—C3—H3 | 122.6 |
C41—K1—C38 | 41.10 (12) | K1—C3—H3 | 122.6 |
C4—K1—C38 | 144.99 (13) | C3—C4—C5 | 108.7 (4) |
O1S—K1—C2 | 124.6 (3) | C3—C4—K1 | 68.6 (3) |
O1T—K1—C2 | 132.2 (4) | C5—C4—K1 | 90.5 (3) |
O2T—K1—C2 | 88.6 (9) | C3—C4—H4 | 123.9 |
O2S—K1—C2 | 92.2 (2) | C5—C4—H4 | 123.9 |
C3—K1—C2 | 26.20 (13) | K1—C4—H4 | 123.9 |
C39—K1—C2 | 122.36 (13) | N1—C5—C4 | 109.1 (4) |
C40—K1—C2 | 146.08 (13) | N1—C5—C10 | 122.7 (4) |
C41—K1—C2 | 134.04 (12) | C4—C5—C10 | 128.0 (4) |
C4—K1—C2 | 41.16 (12) | N1—C5—K1 | 78.2 (3) |
C38—K1—C2 | 104.01 (12) | C4—C5—K1 | 66.0 (3) |
O1S—K1—N3 | 123.7 (4) | C10—C5—K1 | 126.0 (3) |
O1T—K1—N3 | 115.9 (5) | C7—C6—N2 | 109.6 (4) |
O2T—K1—N3 | 112.0 (6) | C7—C6—C1 | 127.1 (4) |
O2S—K1—N3 | 118.1 (2) | N2—C6—C1 | 122.8 (4) |
C3—K1—N3 | 135.73 (12) | C7—C6—K2 | 74.9 (3) |
C39—K1—N3 | 42.56 (11) | N2—C6—K2 | 82.4 (3) |
C40—K1—N3 | 42.22 (11) | C1—C6—K2 | 117.0 (3) |
C41—K1—N3 | 24.84 (11) | C7—C6—K2' | 74.9 (3) |
C4—K1—N3 | 142.29 (12) | N2—C6—K2' | 76.0 (3) |
C38—K1—N3 | 25.43 (10) | C1—C6—K2' | 122.7 (3) |
C2—K1—N3 | 109.91 (11) | C6—C7—C8 | 106.6 (4) |
C1S—O1S—C4S | 110.2 (10) | C6—C7—K2 | 77.4 (3) |
C1S—O1S—K1 | 119.5 (9) | C8—C7—K2 | 83.0 (3) |
C4S—O1S—K1 | 115.4 (13) | C6—C7—K2' | 79.9 (3) |
O1S—C1S—C2S | 107.5 (9) | C8—C7—K2' | 75.5 (3) |
O1S—C1S—H1SA | 110.2 | C6—C7—H7A | 124.6 |
C2S—C1S—H1SA | 110.2 | C8—C7—H7A | 124.6 |
O1S—C1S—H1SB | 110.2 | K2—C7—H7A | 124.6 |
C2S—C1S—H1SB | 110.2 | C6—C7—H7B | 125.4 |
H1SA—C1S—H1SB | 108.5 | C8—C7—H7B | 125.4 |
C1S—C2S—C3S | 107.4 (11) | K2'—C7—H7B | 125.4 |
C1S—C2S—H2SA | 110.2 | C9—C8—C7 | 107.8 (4) |
C3S—C2S—H2SA | 110.2 | C9—C8—K2 | 81.7 (3) |
C1S—C2S—H2SB | 110.2 | C7—C8—K2 | 70.0 (3) |
C3S—C2S—H2SB | 110.2 | C9—C8—K2' | 78.5 (3) |
H2SA—C2S—H2SB | 108.5 | C7—C8—K2' | 78.9 (3) |
C2S—C3S—C4S | 105.4 (11) | C9—C8—H8A | 125.3 |
C2S—C3S—H3SA | 110.7 | C7—C8—H8A | 125.3 |
C4S—C3S—H3SA | 110.7 | K2—C8—H8A | 125.3 |
C2S—C3S—H3SB | 110.7 | C9—C8—H8B | 124.6 |
C4S—C3S—H3SB | 110.7 | C7—C8—H8B | 124.6 |
H3SA—C3S—H3SB | 108.8 | K2'—C8—H8B | 124.6 |
O1S—C4S—C3S | 107.1 (11) | N2—C9—C8 | 109.4 (4) |
O1S—C4S—K1 | 42.9 (10) | N2—C9—C14 | 124.0 (4) |
C3S—C4S—K1 | 139 (2) | C8—C9—C14 | 126.5 (4) |
O1S—C4S—H4SA | 110.3 | N2—C9—K2' | 79.0 (3) |
C3S—C4S—H4SA | 110.3 | C8—C9—K2' | 76.0 (3) |
K1—C4S—H4SA | 71.4 | C14—C9—K2' | 114.7 (3) |
O1S—C4S—H4SB | 110.3 | N2—C9—K2 | 73.2 (3) |
C3S—C4S—H4SB | 110.3 | C8—C9—K2 | 72.5 (3) |
K1—C4S—H4SB | 107.3 | C14—C9—K2 | 123.3 (3) |
H4SA—C4S—H4SB | 108.6 | C5—C10—C13 | 112.2 (4) |
C1T—O1T—C4T | 109.5 (13) | C5—C10—C12 | 110.5 (4) |
C1T—O1T—K1 | 126.7 (13) | C13—C10—C12 | 109.7 (4) |
C4T—O1T—K1 | 120 (2) | C5—C10—C11 | 107.9 (4) |
O1T—C1T—C2T | 107.2 (12) | C13—C10—C11 | 108.0 (4) |
O1T—C1T—H1TA | 110.3 | C12—C10—C11 | 108.4 (4) |
C2T—C1T—H1TA | 110.3 | C10—C11—H11E | 109.5 |
O1T—C1T—H1TB | 110.3 | C10—C11—H11F | 109.5 |
C2T—C1T—H1TB | 110.3 | H11E—C11—H11F | 109.5 |
H1TA—C1T—H1TB | 108.5 | C10—C11—H11G | 109.5 |
C3T—C2T—C1T | 106.9 (12) | H11E—C11—H11G | 109.5 |
C3T—C2T—H2TA | 110.3 | H11F—C11—H11G | 109.5 |
C1T—C2T—H2TA | 110.3 | C10—C12—H12E | 109.5 |
C3T—C2T—H2TB | 110.3 | C10—C12—H12F | 109.5 |
C1T—C2T—H2TB | 110.3 | H12E—C12—H12F | 109.5 |
H2TA—C2T—H2TB | 108.6 | C10—C12—H12G | 109.5 |
C2T—C3T—C4T | 104.0 (19) | H12E—C12—H12G | 109.5 |
C2T—C3T—H3TA | 111.0 | H12F—C12—H12G | 109.5 |
C4T—C3T—H3TA | 111.0 | C10—C13—H13A | 109.5 |
C2T—C3T—H3TB | 111.0 | C10—C13—H13B | 109.5 |
C4T—C3T—H3TB | 111.0 | H13A—C13—H13B | 109.5 |
H3TA—C3T—H3TB | 109.0 | C10—C13—H13C | 109.5 |
O1T—C4T—C3T | 105.7 (12) | H13A—C13—H13C | 109.5 |
O1T—C4T—H4TA | 110.6 | H13B—C13—H13C | 109.5 |
C3T—C4T—H4TA | 110.6 | C16—C14—C9 | 112.3 (4) |
O1T—C4T—H4TB | 110.6 | C16—C14—C17 | 109.8 (4) |
C3T—C4T—H4TB | 110.6 | C9—C14—C17 | 110.3 (4) |
H4TA—C4T—H4TB | 108.7 | C16—C14—C15 | 108.1 (4) |
C8S—O2S—C5S | 103.3 (6) | C9—C14—C15 | 107.5 (4) |
C8S—O2S—K1 | 103.6 (4) | C17—C14—C15 | 108.7 (4) |
C5S—O2S—K1 | 152.9 (5) | C14—C15—H15A | 109.5 |
O2S—C5S—C6S | 107.6 (8) | C14—C15—H15B | 109.5 |
O2S—C5S—H5SA | 110.2 | H15A—C15—H15B | 109.5 |
C6S—C5S—H5SA | 110.2 | C14—C15—H15C | 109.5 |
O2S—C5S—H5SB | 110.2 | H15A—C15—H15C | 109.5 |
C6S—C5S—H5SB | 110.2 | H15B—C15—H15C | 109.5 |
H5SA—C5S—H5SB | 108.5 | C14—C16—H16A | 109.5 |
C5S—C6S—C7S | 104.2 (8) | C14—C16—H16B | 109.5 |
C5S—C6S—H6SA | 110.9 | H16A—C16—H16B | 109.5 |
C7S—C6S—H6SA | 110.9 | C14—C16—H16C | 109.5 |
C5S—C6S—H6SB | 110.9 | H16A—C16—H16C | 109.5 |
C7S—C6S—H6SB | 110.9 | H16B—C16—H16C | 109.5 |
H6SA—C6S—H6SB | 108.9 | C14—C17—H17A | 109.5 |
C8S—C7S—C6S | 103.0 (8) | C14—C17—H17B | 109.5 |
C8S—C7S—H7SA | 111.2 | H17A—C17—H17B | 109.5 |
C6S—C7S—H7SA | 111.2 | C14—C17—H17C | 109.5 |
C8S—C7S—H7SB | 111.2 | H17A—C17—H17C | 109.5 |
C6S—C7S—H7SB | 111.2 | H17B—C17—H17C | 109.5 |
H7SA—C7S—H7SB | 109.1 | C23—C18—C19 | 117.5 (5) |
O2S—C8S—C7S | 105.6 (7) | C23—C18—C1 | 122.9 (4) |
O2S—C8S—K1 | 52.8 (3) | C19—C18—C1 | 119.5 (4) |
C7S—C8S—K1 | 140.6 (5) | C20—C19—C18 | 121.4 (5) |
O2S—C8S—H8SA | 110.6 | C20—C19—H19 | 119.3 |
C7S—C8S—H8SA | 110.6 | C18—C19—H19 | 119.3 |
K1—C8S—H8SA | 108.2 | C19—C20—C21 | 120.5 (5) |
O2S—C8S—H8SB | 110.6 | C19—C20—H20 | 119.7 |
C7S—C8S—H8SB | 110.6 | C21—C20—H20 | 119.7 |
K1—C8S—H8SB | 61.7 | C20—C21—C22 | 119.5 (5) |
H8SA—C8S—H8SB | 108.8 | C20—C21—H21 | 120.2 |
C5T—O2T—C8T | 105.9 (16) | C22—C21—H21 | 120.2 |
C5T—O2T—K1 | 111.7 (16) | C21—C22—C23 | 118.4 (5) |
C8T—O2T—K1 | 142.3 (18) | C21—C22—C24 | 123.1 (5) |
O2T—C5T—C6T | 105.7 (18) | C23—C22—C24 | 118.4 (5) |
O2T—C5T—H5TA | 110.6 | C18—C23—O1 | 118.2 (4) |
C6T—C5T—H5TA | 110.6 | C18—C23—C22 | 122.4 (5) |
O2T—C5T—H5TB | 110.6 | O1—C23—C22 | 119.4 (4) |
C6T—C5T—H5TB | 110.6 | C27—C24—C26 | 111.8 (5) |
H5TA—C5T—H5TB | 108.7 | C27—C24—C22 | 106.9 (4) |
C5T—C6T—C7T | 103.9 (19) | C26—C24—C22 | 112.6 (5) |
C5T—C6T—H6TA | 111.0 | C27—C24—C25 | 109.0 (5) |
C7T—C6T—H6TA | 111.0 | C26—C24—C25 | 108.8 (5) |
C5T—C6T—H6TB | 111.0 | C22—C24—C25 | 107.5 (4) |
C7T—C6T—H6TB | 111.0 | C24—C25—H25A | 109.5 |
H6TA—C6T—H6TB | 109.0 | C24—C25—H25B | 109.5 |
C8T—C7T—C6T | 104.1 (19) | H25A—C25—H25B | 109.5 |
C8T—C7T—H7TA | 110.9 | C24—C25—H25C | 109.5 |
C6T—C7T—H7TA | 110.9 | H25A—C25—H25C | 109.5 |
C8T—C7T—H7TB | 110.9 | H25B—C25—H25C | 109.5 |
C6T—C7T—H7TB | 110.9 | C24—C26—H26A | 109.5 |
H7TA—C7T—H7TB | 108.9 | C24—C26—H26B | 109.5 |
O2T—C8T—C7T | 107.7 (18) | H26A—C26—H26B | 109.5 |
O2T—C8T—H8TA | 110.2 | C24—C26—H26C | 109.5 |
C7T—C8T—H8TA | 110.2 | H26A—C26—H26C | 109.5 |
O2T—C8T—H8TB | 110.2 | H26B—C26—H26C | 109.5 |
C7T—C8T—H8TB | 110.2 | C28—C27—C32 | 117.4 (5) |
H8TA—C8T—H8TB | 108.5 | C28—C27—C24 | 124.9 (5) |
O3S—K2—C7 | 88.9 (7) | C32—C27—C24 | 117.7 (4) |
O3S—K2—C6 | 116.3 (7) | C29—C28—C27 | 121.8 (5) |
C7—K2—C6 | 27.69 (16) | C29—C28—H28 | 119.1 |
O3S—K2—C35 | 85.5 (6) | C27—C28—H28 | 119.1 |
C7—K2—C35 | 143.7 (3) | C28—C29—C30 | 119.6 (5) |
C6—K2—C35 | 135.8 (3) | C28—C29—H29 | 120.2 |
O3S—K2—C34 | 112.2 (6) | C30—C29—H29 | 120.2 |
C7—K2—C34 | 134.1 (2) | C31—C30—C29 | 121.7 (5) |
C6—K2—C34 | 114.0 (3) | C31—C30—H30 | 119.1 |
C35—K2—C34 | 27.34 (15) | C29—C30—H30 | 119.1 |
O3S—K2—C8 | 84.3 (6) | C30—C31—C32 | 117.1 (4) |
C7—K2—C8 | 26.96 (16) | C30—C31—C33 | 119.4 (4) |
C6—K2—C8 | 43.83 (19) | C32—C31—C33 | 123.4 (4) |
C35—K2—C8 | 166.2 (4) | C31—C32—O1 | 117.7 (4) |
C34—K2—C8 | 157.8 (3) | C31—C32—C27 | 122.3 (4) |
O3S—K2—N2 | 127.5 (6) | O1—C32—C27 | 120.0 (4) |
C7—K2—N2 | 44.77 (18) | C34—C33—C38 | 124.3 (4) |
C6—K2—N2 | 26.75 (14) | C34—C33—C31 | 115.7 (4) |
C35—K2—N2 | 145.3 (3) | C38—C33—C31 | 117.0 (4) |
C34—K2—N2 | 118.0 (3) | N4—C34—C35 | 109.2 (4) |
C8—K2—N2 | 43.28 (18) | N4—C34—C33 | 123.6 (4) |
O3S—K2—C9 | 106.2 (6) | C35—C34—C33 | 126.9 (4) |
C7—K2—C9 | 43.31 (19) | N4—C34—K2 | 92.4 (3) |
C6—K2—C9 | 42.46 (18) | C35—C34—K2 | 72.4 (3) |
C35—K2—C9 | 167.5 (4) | C33—C34—K2 | 108.8 (3) |
C34—K2—C9 | 141.5 (4) | N4—C34—K2' | 85.5 (3) |
C8—K2—C9 | 25.74 (15) | C35—C34—K2' | 70.1 (3) |
N2—K2—C9 | 25.41 (14) | C33—C34—K2' | 116.9 (3) |
O3S—K2—O1 | 98.0 (6) | C36—C35—C34 | 105.9 (4) |
C7—K2—O1 | 69.58 (18) | C36—C35—K2 | 91.4 (3) |
C6—K2—O1 | 64.00 (16) | C34—C35—K2 | 80.3 (3) |
C35—K2—O1 | 75.7 (2) | C36—C35—K2' | 82.2 (3) |
C34—K2—O1 | 67.42 (19) | C34—C35—K2' | 83.7 (3) |
C8—K2—O1 | 96.5 (2) | C36—C35—H35 | 122.8 |
N2—K2—O1 | 88.0 (2) | C34—C35—H35 | 122.8 |
C9—K2—O1 | 106.1 (2) | K2—C35—H35 | 122.8 |
O3S—K2—Cl2 | 146.5 (6) | C36—C35—H35A | 123.9 |
C7—K2—Cl2 | 106.0 (3) | C34—C35—H35A | 123.9 |
C6—K2—Cl2 | 84.0 (3) | K2'—C35—H35A | 123.9 |
C35—K2—Cl2 | 98.1 (3) | C37—C36—C35 | 108.4 (4) |
C34—K2—Cl2 | 79.0 (2) | C37—C36—K2' | 87.7 (3) |
C8—K2—Cl2 | 95.5 (3) | C35—C36—K2' | 71.3 (3) |
N2—K2—Cl2 | 61.2 (2) | C37—C36—K2 | 89.8 (3) |
C9—K2—Cl2 | 69.8 (2) | C35—C36—K2 | 63.1 (3) |
O1—K2—Cl2 | 115.2 (3) | C37—C36—H36 | 124.8 |
O3S—K2—C36 | 84.4 (6) | C35—C36—H36 | 124.8 |
C7—K2—C36 | 167.6 (3) | K2—C36—H36 | 124.8 |
C6—K2—C36 | 155.0 (3) | C37—C36—H36A | 124.1 |
C35—K2—C36 | 25.45 (15) | C35—C36—H36A | 124.1 |
C34—K2—C36 | 41.56 (18) | K2'—C36—H36A | 124.1 |
C8—K2—C36 | 160.3 (3) | C36—C37—N4 | 109.3 (4) |
N2—K2—C36 | 145.6 (4) | C36—C37—C42 | 127.8 (4) |
C9—K2—C36 | 148.9 (3) | N4—C37—C42 | 122.7 (4) |
O1—K2—C36 | 101.0 (3) | C36—C37—K2' | 68.2 (3) |
Cl2—K2—C36 | 85.2 (2) | N4—C37—K2' | 77.6 (3) |
O3S—K2—N4 | 123.3 (6) | C42—C37—K2' | 124.4 (3) |
C7—K2—N4 | 143.8 (3) | C39—C38—N3 | 108.6 (4) |
C6—K2—N4 | 116.9 (3) | C39—C38—C33 | 128.7 (4) |
C35—K2—N4 | 41.64 (17) | N3—C38—C33 | 122.4 (4) |
C34—K2—N4 | 24.25 (13) | C39—C38—K1 | 72.1 (3) |
C8—K2—N4 | 151.1 (4) | N3—C38—K1 | 78.0 (2) |
N2—K2—N4 | 108.9 (3) | C33—C38—K1 | 121.5 (3) |
C9—K2—N4 | 125.9 (3) | C40—C39—C38 | 107.2 (4) |
O1—K2—N4 | 88.3 (2) | C40—C39—K1 | 76.9 (3) |
Cl2—K2—N4 | 57.19 (17) | C38—C39—K1 | 82.1 (3) |
C36—K2—N4 | 39.49 (16) | C40—C39—H39 | 124.6 |
C12S—O3S—C9S | 108.9 (12) | C38—C39—H39 | 124.6 |
C12S—O3S—K2 | 120.1 (13) | K1—C39—H39 | 124.6 |
C9S—O3S—K2 | 131.0 (12) | C41—C40—C39 | 107.4 (4) |
C10S—C9S—O3S | 105.5 (11) | C41—C40—K1 | 80.9 (3) |
C10S—C9S—H9SA | 110.6 | C39—C40—K1 | 76.7 (3) |
O3S—C9S—H9SA | 110.7 | C41—C40—H40 | 124.8 |
C10S—C9S—H9SB | 110.6 | C39—C40—H40 | 124.8 |
O3S—C9S—H9SB | 110.6 | K1—C40—H40 | 124.8 |
H9SA—C9S—H9SB | 108.8 | N3—C41—C40 | 110.0 (4) |
C9S—C10S—C11S | 104.7 (12) | N3—C41—C46 | 123.6 (4) |
C9S—C10S—H10A | 110.8 | C40—C41—C46 | 126.4 (4) |
C11S—C10S—H10A | 110.8 | N3—C41—K1 | 79.5 (2) |
C9S—C10S—H10B | 110.8 | C40—C41—K1 | 73.3 (3) |
C11S—C10S—H10B | 110.8 | C46—C41—K1 | 117.3 (3) |
H10A—C10S—H10B | 108.9 | C37—C42—C45 | 111.3 (4) |
C10S—C11S—C12S | 98 (2) | C37—C42—C43 | 108.1 (4) |
C10S—C11S—H11A | 112.3 | C45—C42—C43 | 108.5 (5) |
C12S—C11S—H11A | 112.3 | C37—C42—C44 | 111.3 (4) |
C10S—C11S—H11B | 112.3 | C45—C42—C44 | 109.3 (5) |
C12S—C11S—H11B | 112.3 | C43—C42—C44 | 108.2 (4) |
H11A—C11S—H11B | 109.9 | C42—C43—H43A | 109.5 |
O3S—C12S—C11S | 106.3 (13) | C42—C43—H43B | 109.5 |
O3S—C12S—H12A | 110.5 | H43A—C43—H43B | 109.5 |
C11S—C12S—H12A | 110.5 | C42—C43—H43C | 109.5 |
O3S—C12S—H12B | 110.5 | H43A—C43—H43C | 109.5 |
C11S—C12S—H12B | 110.5 | H43B—C43—H43C | 109.5 |
H12A—C12S—H12B | 108.7 | C42—C44—H44A | 109.5 |
O3T—K2'—C35 | 87.2 (4) | C42—C44—H44B | 109.5 |
O3T—K2'—Cl2 | 156.5 (5) | H44A—C44—H44B | 109.5 |
C35—K2'—Cl2 | 100.5 (2) | C42—C44—H44C | 109.5 |
O3T—K2'—C8 | 84.6 (5) | H44A—C44—H44C | 109.5 |
C35—K2'—C8 | 151.8 (3) | H44B—C44—H44C | 109.5 |
Cl2—K2'—C8 | 97.7 (2) | C42—C45—H45A | 109.5 |
O3T—K2'—C36 | 86.5 (5) | C42—C45—H45B | 109.5 |
C35—K2'—C36 | 26.46 (14) | H45A—C45—H45B | 109.5 |
Cl2—K2'—C36 | 90.7 (2) | C42—C45—H45C | 109.5 |
C8—K2'—C36 | 171.1 (3) | H45A—C45—H45C | 109.5 |
O3T—K2'—C9 | 106.9 (5) | H45B—C45—H45C | 109.5 |
C35—K2'—C9 | 160.0 (3) | C41—C46—C48 | 112.3 (4) |
Cl2—K2'—C9 | 72.19 (17) | C41—C46—C47 | 107.7 (4) |
C8—K2'—C9 | 25.57 (14) | C48—C46—C47 | 108.3 (4) |
C36—K2'—C9 | 162.0 (3) | C41—C46—C49 | 111.0 (4) |
O3T—K2'—C7 | 88.5 (5) | C48—C46—C49 | 110.2 (4) |
C35—K2'—C7 | 127.5 (3) | C47—C46—C49 | 107.1 (4) |
Cl2—K2'—C7 | 103.6 (2) | C46—C47—H47A | 109.5 |
C8—K2'—C7 | 25.61 (14) | C46—C47—H47B | 109.5 |
C36—K2'—C7 | 153.7 (3) | H47A—C47—H47B | 109.5 |
C9—K2'—C7 | 41.71 (16) | C46—C47—H47C | 109.5 |
O3T—K2'—C34 | 112.5 (4) | H47A—C47—H47C | 109.5 |
C35—K2'—C34 | 26.26 (13) | H47B—C47—H47C | 109.5 |
Cl2—K2'—C34 | 79.51 (18) | C46—C48—H48A | 109.5 |
C8—K2'—C34 | 142.9 (3) | C46—C48—H48B | 109.5 |
C36—K2'—C34 | 41.83 (15) | H48A—C48—H48B | 109.5 |
C9—K2'—C34 | 135.3 (3) | C46—C48—H48C | 109.5 |
C7—K2'—C34 | 118.6 (3) | H48A—C48—H48C | 109.5 |
O3T—K2'—O5Si | 62.9 (5) | H48B—C48—H48C | 109.5 |
C35—K2'—O5Si | 98.1 (3) | C46—C49—H49A | 109.5 |
Cl2—K2'—O5Si | 93.9 (3) | C46—C49—H49B | 109.5 |
C8—K2'—O5Si | 102.0 (3) | H49A—C49—H49B | 109.5 |
C36—K2'—O5Si | 74.2 (3) | C46—C49—H49C | 109.5 |
C9—K2'—O5Si | 101.0 (3) | H49A—C49—H49C | 109.5 |
C7—K2'—O5Si | 125.6 (3) | H49B—C49—H49C | 109.5 |
C34—K2'—O5Si | 115.1 (3) | C14S—C13S—H13D | 109.5 |
O3T—K2'—N2 | 126.1 (5) | C14S—C13S—H13E | 109.5 |
C35—K2'—N2 | 135.2 (3) | H13D—C13S—H13E | 109.5 |
Cl2—K2'—N2 | 61.82 (14) | C14S—C13S—H13F | 109.5 |
C8—K2'—N2 | 41.86 (14) | H13D—C13S—H13F | 109.5 |
C36—K2'—N2 | 146.9 (3) | H13E—C13S—H13F | 109.5 |
C9—K2'—N2 | 25.01 (12) | O4S—C14S—C13S | 108.6 (8) |
C7—K2'—N2 | 41.92 (15) | O4S—C14S—H14A | 110.0 |
C34—K2'—N2 | 110.4 (2) | C13S—C14S—H14A | 110.0 |
O5Si—K2'—N2 | 122.5 (3) | O4S—C14S—H14B | 110.0 |
O3T—K2'—C6 | 113.1 (5) | C13S—C14S—H14B | 110.0 |
C35—K2'—C6 | 121.0 (3) | H14A—C14S—H14B | 108.4 |
Cl2—K2'—C6 | 81.98 (18) | C15S—O4S—C14S | 102.9 (11) |
C8—K2'—C6 | 41.13 (15) | O4S—C15S—C16S | 106.0 (14) |
C36—K2'—C6 | 144.3 (3) | O4S—C15S—H15D | 110.5 |
C9—K2'—C6 | 40.63 (15) | C16S—C15S—H15D | 110.5 |
C7—K2'—C6 | 25.11 (14) | O4S—C15S—H15E | 110.5 |
C34—K2'—C6 | 102.5 (3) | C16S—C15S—H15E | 110.5 |
O5Si—K2'—C6 | 140.8 (3) | H15D—C15S—H15E | 108.7 |
N2—K2'—C6 | 25.05 (12) | C15S—C16S—H16D | 109.5 |
O3T—K2'—N4 | 125.8 (5) | C15S—C16S—H16E | 109.5 |
C35—K2'—N4 | 41.60 (14) | H16D—C16S—H16E | 109.5 |
Cl2—K2'—N4 | 58.96 (13) | C15S—C16S—H16F | 109.5 |
C8—K2'—N4 | 148.0 (3) | H16D—C16S—H16F | 109.5 |
C36—K2'—N4 | 40.42 (14) | H16E—C16S—H16F | 109.5 |
C9—K2'—N4 | 127.2 (2) | C17S—O5S—C20S | 104.4 (13) |
C7—K2'—N4 | 132.2 (3) | O5S—C17S—C18S | 99.1 (13) |
C34—K2'—N4 | 24.37 (11) | O5S—C17S—H17D | 112.0 |
O5Si—K2'—N4 | 101.1 (3) | C18S—C17S—H17D | 112.0 |
N2—K2'—N4 | 106.5 (2) | O5S—C17S—H17E | 112.0 |
C6—K2'—N4 | 109.5 (2) | C18S—C17S—H17E | 112.0 |
C12T—O3T—C9T | 108.5 (10) | H17D—C17S—H17E | 109.6 |
C12T—O3T—K2' | 129.0 (10) | C17S—C18S—C19S | 99.0 (13) |
C9T—O3T—K2' | 122.2 (10) | C17S—C18S—H18A | 112.0 |
O3T—C9T—C10T | 107.0 (9) | C19S—C18S—H18A | 112.0 |
O3T—C9T—H9TA | 110.3 | C17S—C18S—H18B | 112.0 |
C10T—C9T—H9TA | 110.3 | C19S—C18S—H18B | 112.0 |
O3T—C9T—H9TB | 110.3 | H18A—C18S—H18B | 109.7 |
C10T—C9T—H9TB | 110.3 | C20S—C19S—C18S | 101.0 (12) |
H9TA—C9T—H9TB | 108.6 | C20S—C19S—H19A | 111.6 |
C9T—C10T—C11T | 102.7 (10) | C18S—C19S—H19A | 111.6 |
C9T—C10T—H10C | 111.2 | C20S—C19S—H19B | 111.6 |
C11T—C10T—H10C | 111.2 | C18S—C19S—H19B | 111.6 |
C9T—C10T—H10D | 111.2 | H19A—C19S—H19B | 109.4 |
C11T—C10T—H10D | 111.2 | O5S—C20S—C19S | 105.7 (13) |
H10C—C10T—H10D | 109.1 | O5S—C20S—H20A | 110.6 |
C10T—C11T—C12T | 99.6 (14) | C19S—C20S—H20A | 110.6 |
C10T—C11T—H11C | 111.8 | O5S—C20S—H20B | 110.6 |
C12T—C11T—H11C | 111.8 | C19S—C20S—H20B | 110.6 |
C10T—C11T—H11D | 111.8 | H20A—C20S—H20B | 108.7 |
C12T—C11T—H11D | 111.8 | ||
C4S—O1S—C1S—C2S | −14 (3) | C20—C21—C22—C24 | 175.6 (5) |
K1—O1S—C1S—C2S | −151.5 (14) | C19—C18—C23—O1 | 174.9 (4) |
O1S—C1S—C2S—C3S | 16 (3) | C1—C18—C23—O1 | −8.9 (7) |
C1S—C2S—C3S—C4S | −11 (3) | C19—C18—C23—C22 | −4.4 (7) |
C1S—O1S—C4S—C3S | 7 (4) | C1—C18—C23—C22 | 171.8 (5) |
K1—O1S—C4S—C3S | 146 (2) | C32—O1—C23—C18 | −148.0 (4) |
C1S—O1S—C4S—K1 | −139 (3) | K2—O1—C23—C18 | 55.6 (6) |
C2S—C3S—C4S—O1S | 3 (4) | C32—O1—C23—C22 | 31.3 (6) |
C2S—C3S—C4S—K1 | 38 (4) | K2—O1—C23—C22 | −125.2 (4) |
C4T—O1T—C1T—C2T | 13 (4) | C21—C22—C23—C18 | 5.1 (8) |
K1—O1T—C1T—C2T | −143.8 (19) | C24—C22—C23—C18 | −172.4 (5) |
O1T—C1T—C2T—C3T | 3 (4) | C21—C22—C23—O1 | −174.1 (5) |
C1T—C2T—C3T—C4T | −18 (5) | C24—C22—C23—O1 | 8.3 (7) |
C1T—O1T—C4T—C3T | −25 (5) | C21—C22—C24—C27 | 141.5 (5) |
K1—O1T—C4T—C3T | 134 (3) | C23—C22—C24—C27 | −41.1 (6) |
C2T—C3T—C4T—O1T | 25 (5) | C21—C22—C24—C26 | 18.3 (8) |
C8S—O2S—C5S—C6S | −36.9 (12) | C23—C22—C24—C26 | −164.3 (5) |
K1—O2S—C5S—C6S | 150.7 (15) | C21—C22—C24—C25 | −101.6 (6) |
O2S—C5S—C6S—C7S | 18.2 (14) | C23—C22—C24—C25 | 75.8 (6) |
C5S—C6S—C7S—C8S | 6.5 (12) | C26—C24—C27—C28 | −19.4 (8) |
C5S—O2S—C8S—C7S | 40.9 (10) | C22—C24—C27—C28 | −143.1 (5) |
K1—O2S—C8S—C7S | −142.7 (5) | C25—C24—C27—C28 | 101.0 (6) |
C5S—O2S—C8S—K1 | −176.4 (10) | C26—C24—C27—C32 | 161.1 (5) |
C6S—C7S—C8S—O2S | −29.1 (10) | C22—C24—C27—C32 | 37.4 (6) |
C6S—C7S—C8S—K1 | −78.7 (11) | C25—C24—C27—C32 | −78.4 (6) |
C8T—O2T—C5T—C6T | −37 (4) | C32—C27—C28—C29 | 2.6 (8) |
K1—O2T—C5T—C6T | 145 (2) | C24—C27—C28—C29 | −176.8 (5) |
O2T—C5T—C6T—C7T | 30 (4) | C27—C28—C29—C30 | −1.8 (9) |
C5T—C6T—C7T—C8T | −12 (6) | C28—C29—C30—C31 | −0.4 (8) |
C5T—O2T—C8T—C7T | 29 (5) | C29—C30—C31—C32 | 1.5 (7) |
K1—O2T—C8T—C7T | −154 (5) | C29—C30—C31—C33 | 177.0 (5) |
C6T—C7T—C8T—O2T | −10 (6) | C30—C31—C32—O1 | 179.5 (4) |
C12S—O3S—C9S—C10S | 10 (4) | C33—C31—C32—O1 | 4.2 (7) |
K2—O3S—C9S—C10S | −168.1 (18) | C30—C31—C32—C27 | −0.6 (7) |
O3S—C9S—C10S—C11S | −33 (2) | C33—C31—C32—C27 | −175.9 (5) |
C9S—C10S—C11S—C12S | 41 (3) | C23—O1—C32—C31 | 145.0 (4) |
C9S—O3S—C12S—C11S | 17 (6) | K2—O1—C32—C31 | −57.0 (5) |
K2—O3S—C12S—C11S | −165 (3) | C23—O1—C32—C27 | −34.9 (6) |
C10S—C11S—C12S—O3S | −34 (5) | K2—O1—C32—C27 | 123.0 (4) |
C12T—O3T—C9T—C10T | −8 (3) | C28—C27—C32—C31 | −1.4 (7) |
K2'—O3T—C9T—C10T | 165.2 (12) | C24—C27—C32—C31 | 178.1 (5) |
O3T—C9T—C10T—C11T | 30.3 (18) | C28—C27—C32—O1 | 178.5 (4) |
C9T—C10T—C11T—C12T | −38.9 (19) | C24—C27—C32—O1 | −2.0 (7) |
C9T—O3T—C12T—C11T | −18 (3) | C30—C31—C33—C34 | −89.9 (5) |
K2'—O3T—C12T—C11T | 169.5 (16) | C32—C31—C33—C34 | 85.3 (6) |
C10T—C11T—C12T—O3T | 35 (3) | C30—C31—C33—C38 | 71.6 (6) |
C5—N1—C2—C3 | 2.5 (5) | C32—C31—C33—C38 | −113.3 (5) |
Cr1—N1—C2—C3 | −152.7 (3) | C37—N4—C34—C35 | 3.6 (5) |
C5—N1—C2—C1 | −172.3 (4) | Cr2—N4—C34—C35 | −154.0 (3) |
Cr1—N1—C2—C1 | 32.6 (5) | K2'—N4—C34—C35 | −67.1 (3) |
C5—N1—C2—K1 | 69.5 (3) | K2—N4—C34—C35 | −72.2 (4) |
Cr1—N1—C2—K1 | −85.6 (2) | C37—N4—C34—C33 | −169.7 (4) |
C6—C1—C2—N1 | 13.7 (7) | Cr2—N4—C34—C33 | 32.7 (5) |
C18—C1—C2—N1 | 175.1 (4) | K2'—N4—C34—C33 | 119.6 (5) |
C6—C1—C2—C3 | −159.8 (5) | K2—N4—C34—C33 | 114.5 (5) |
C18—C1—C2—C3 | 1.5 (7) | C37—N4—C34—K2 | 75.8 (4) |
C6—C1—C2—K1 | 119.3 (4) | Cr2—N4—C34—K2 | −81.8 (3) |
C18—C1—C2—K1 | −79.4 (4) | C37—N4—C34—K2' | 70.7 (3) |
N1—C2—C3—C4 | −2.1 (5) | Cr2—N4—C34—K2' | −86.9 (2) |
C1—C2—C3—C4 | 172.1 (5) | C38—C33—C34—N4 | 13.4 (7) |
K1—C2—C3—C4 | −84.2 (3) | C31—C33—C34—N4 | 173.3 (4) |
N1—C2—C3—K1 | 82.1 (3) | C38—C33—C34—C35 | −158.7 (5) |
C1—C2—C3—K1 | −103.6 (5) | C31—C33—C34—C35 | 1.2 (7) |
C2—C3—C4—C5 | 0.9 (5) | C38—C33—C34—K2 | 119.6 (5) |
K1—C3—C4—C5 | −83.0 (4) | C31—C33—C34—K2 | −80.5 (4) |
C2—C3—C4—K1 | 83.9 (3) | C38—C33—C34—K2' | 116.9 (4) |
C2—N1—C5—C4 | −1.9 (5) | C31—C33—C34—K2' | −83.2 (4) |
Cr1—N1—C5—C4 | 145.4 (4) | N4—C34—C35—C36 | −2.4 (5) |
C2—N1—C5—C10 | 173.5 (4) | C33—C34—C35—C36 | 170.7 (4) |
Cr1—N1—C5—C10 | −39.2 (7) | K2—C34—C35—C36 | −88.7 (3) |
C2—N1—C5—K1 | −61.1 (3) | K2'—C34—C35—C36 | −80.0 (4) |
Cr1—N1—C5—K1 | 86.2 (4) | N4—C34—C35—K2 | 86.3 (3) |
C3—C4—C5—N1 | 0.6 (5) | C33—C34—C35—K2 | −100.6 (5) |
K1—C4—C5—N1 | −67.0 (3) | N4—C34—C35—K2' | 77.7 (4) |
C3—C4—C5—C10 | −174.5 (5) | C33—C34—C35—K2' | −109.3 (5) |
K1—C4—C5—C10 | 117.9 (5) | C34—C35—C36—C37 | 0.2 (5) |
C3—C4—C5—K1 | 67.6 (3) | K2—C35—C36—C37 | −80.1 (4) |
C9—N2—C6—C7 | −3.5 (5) | K2'—C35—C36—C37 | −80.9 (4) |
Cr1—N2—C6—C7 | 161.2 (3) | C34—C35—C36—K2' | 81.1 (3) |
K2—N2—C6—C7 | 70.9 (4) | C34—C35—C36—K2 | 80.3 (4) |
K2'—N2—C6—C7 | 68.1 (4) | C35—C36—C37—N4 | 2.1 (5) |
C9—N2—C6—C1 | 168.2 (4) | K2'—C36—C37—N4 | −67.4 (4) |
Cr1—N2—C6—C1 | −27.1 (5) | K2—C36—C37—N4 | −59.4 (4) |
K2—N2—C6—C1 | −117.3 (5) | C35—C36—C37—C42 | −173.2 (5) |
K2'—N2—C6—C1 | −120.1 (4) | K2'—C36—C37—C42 | 117.4 (5) |
C9—N2—C6—K2 | −74.5 (4) | K2—C36—C37—C42 | 125.3 (5) |
Cr1—N2—C6—K2 | 90.3 (3) | C35—C36—C37—K2' | 69.4 (4) |
C9—N2—C6—K2' | −71.7 (3) | C34—N4—C37—C36 | −3.5 (5) |
Cr1—N2—C6—K2' | 93.1 (2) | Cr2—N4—C37—C36 | 145.9 (4) |
C2—C1—C6—C7 | 153.2 (5) | K2'—N4—C37—C36 | 61.3 (4) |
C18—C1—C6—C7 | −8.9 (7) | K2—N4—C37—C36 | 56.9 (4) |
C2—C1—C6—N2 | −17.0 (7) | C34—N4—C37—C42 | 172.0 (4) |
C18—C1—C6—N2 | −179.1 (4) | Cr2—N4—C37—C42 | −38.6 (7) |
C2—C1—C6—K2 | −115.8 (5) | K2'—N4—C37—C42 | −123.1 (5) |
C18—C1—C6—K2 | 82.2 (5) | K2—N4—C37—C42 | −127.6 (4) |
C2—C1—C6—K2' | −111.1 (5) | C34—N4—C37—K2' | −64.9 (3) |
C18—C1—C6—K2' | 86.8 (5) | Cr2—N4—C37—K2' | 84.6 (4) |
N2—C6—C7—C8 | 2.6 (6) | C41—N3—C38—C39 | −4.1 (5) |
C1—C6—C7—C8 | −168.6 (5) | Cr2—N3—C38—C39 | 161.3 (3) |
K2—C6—C7—C8 | 78.7 (4) | K1—N3—C38—C39 | 66.3 (3) |
K2'—C6—C7—C8 | 71.5 (4) | C41—N3—C38—C33 | 169.8 (4) |
N2—C6—C7—K2 | −76.0 (4) | Cr2—N3—C38—C33 | −24.9 (5) |
C1—C6—C7—K2 | 112.7 (5) | K1—N3—C38—C33 | −119.9 (4) |
N2—C6—C7—K2' | −68.8 (4) | C41—N3—C38—K1 | −70.3 (3) |
C1—C6—C7—K2' | 119.9 (5) | Cr2—N3—C38—K1 | 95.0 (2) |
C6—C7—C8—C9 | −0.7 (6) | C34—C33—C38—C39 | 154.5 (5) |
K2—C7—C8—C9 | 73.9 (4) | C31—C33—C38—C39 | −5.2 (7) |
K2'—C7—C8—C9 | 73.9 (4) | C34—C33—C38—N3 | −18.1 (7) |
C6—C7—C8—K2 | −74.6 (4) | C31—C33—C38—N3 | −177.8 (4) |
C6—C7—C8—K2' | −74.6 (4) | C34—C33—C38—K1 | −113.8 (4) |
C6—N2—C9—C8 | 3.1 (5) | C31—C33—C38—K1 | 86.5 (4) |
Cr1—N2—C9—C8 | −155.7 (4) | N3—C38—C39—C40 | 3.4 (5) |
K2—N2—C9—C8 | −63.9 (4) | C33—C38—C39—C40 | −169.9 (5) |
K2'—N2—C9—C8 | −70.7 (4) | K1—C38—C39—C40 | 73.6 (3) |
C6—N2—C9—C14 | −173.8 (4) | N3—C38—C39—K1 | −70.2 (3) |
Cr1—N2—C9—C14 | 27.5 (7) | C33—C38—C39—K1 | 116.4 (5) |
K2—N2—C9—C14 | 119.2 (5) | C38—C39—C40—C41 | −1.5 (5) |
K2'—N2—C9—C14 | 112.5 (5) | K1—C39—C40—C41 | 75.8 (3) |
C6—N2—C9—K2' | 73.8 (3) | C38—C39—C40—K1 | −77.3 (3) |
Cr1—N2—C9—K2' | −85.0 (4) | C38—N3—C41—C40 | 3.1 (5) |
C6—N2—C9—K2 | 67.0 (3) | Cr2—N3—C41—C40 | −156.6 (4) |
Cr1—N2—C9—K2 | −91.7 (4) | K1—N3—C41—C40 | −67.8 (3) |
C7—C8—C9—N2 | −1.5 (6) | C38—N3—C41—C46 | −173.2 (4) |
K2—C8—C9—N2 | 64.4 (3) | Cr2—N3—C41—C46 | 27.0 (7) |
K2'—C8—C9—N2 | 72.7 (4) | K1—N3—C41—C46 | 115.9 (4) |
C7—C8—C9—C14 | 175.3 (5) | C38—N3—C41—K1 | 70.9 (3) |
K2—C8—C9—C14 | −118.9 (5) | Cr2—N3—C41—K1 | −88.8 (4) |
K2'—C8—C9—C14 | −110.5 (5) | C39—C40—C41—N3 | −1.0 (5) |
C7—C8—C9—K2' | −74.2 (4) | K1—C40—C41—N3 | 71.8 (3) |
C7—C8—C9—K2 | −65.8 (4) | C39—C40—C41—C46 | 175.2 (4) |
N1—C5—C10—C13 | −2.8 (7) | K1—C40—C41—C46 | −111.9 (5) |
C4—C5—C10—C13 | 171.7 (5) | C39—C40—C41—K1 | −72.9 (3) |
K1—C5—C10—C13 | −102.4 (4) | C36—C37—C42—C45 | 167.9 (5) |
N1—C5—C10—C12 | 120.0 (5) | N4—C37—C42—C45 | −6.8 (7) |
C4—C5—C10—C12 | −65.5 (6) | K2'—C37—C42—C45 | −104.3 (5) |
K1—C5—C10—C12 | 20.4 (5) | C36—C37—C42—C43 | 48.9 (7) |
N1—C5—C10—C11 | −121.6 (5) | N4—C37—C42—C43 | −125.8 (5) |
C4—C5—C10—C11 | 52.9 (7) | K2'—C37—C42—C43 | 136.7 (4) |
K1—C5—C10—C11 | 138.8 (4) | C36—C37—C42—C44 | −69.9 (6) |
N2—C9—C14—C16 | 12.3 (7) | N4—C37—C42—C44 | 115.5 (5) |
C8—C9—C14—C16 | −164.0 (5) | K2'—C37—C42—C44 | 17.9 (6) |
K2'—C9—C14—C16 | 105.5 (4) | N3—C41—C46—C48 | 12.3 (6) |
K2—C9—C14—C16 | 103.8 (5) | C40—C41—C46—C48 | −163.4 (5) |
N2—C9—C14—C17 | −110.5 (5) | K1—C41—C46—C48 | 107.8 (4) |
C8—C9—C14—C17 | 73.2 (6) | N3—C41—C46—C47 | 131.5 (5) |
K2'—C9—C14—C17 | −17.3 (5) | C40—C41—C46—C47 | −44.2 (6) |
K2—C9—C14—C17 | −19.0 (6) | K1—C41—C46—C47 | −133.0 (3) |
N2—C9—C14—C15 | 131.1 (5) | N3—C41—C46—C49 | −111.6 (5) |
C8—C9—C14—C15 | −45.2 (7) | C40—C41—C46—C49 | 72.7 (6) |
K2'—C9—C14—C15 | −135.7 (4) | K1—C41—C46—C49 | −16.1 (5) |
K2—C9—C14—C15 | −137.4 (4) | C13S—C14S—O4S—C15S | −176.8 (12) |
C2—C1—C18—C23 | 126.9 (5) | C14S—O4S—C15S—C16S | −179.7 (14) |
C6—C1—C18—C23 | −70.0 (6) | C20S—O5S—C17S—C18S | −42.6 (17) |
C2—C1—C18—C19 | −56.9 (6) | K2'ii—O5S—C17S—C18S | 145.5 (11) |
C6—C1—C18—C19 | 106.2 (5) | O5S—C17S—C18S—C19S | 54.7 (18) |
C23—C18—C19—C20 | 0.5 (8) | C17S—C18S—C19S—C20S | −46 (2) |
C1—C18—C19—C20 | −175.8 (5) | C17S—O5S—C20S—C19S | 14 (2) |
C18—C19—C20—C21 | 2.6 (9) | K2'ii—O5S—C20S—C19S | −177.0 (13) |
C19—C20—C21—C22 | −1.8 (9) | C18S—C19S—C20S—O5S | 20 (2) |
C20—C21—C22—C23 | −1.9 (8) |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x+1/2, −y+3/2, z+1/2. |
Compound 1 | |||
Primary coordination sphere | |||
Cr1—Cr2 | 3.2458 (8) | Cr1—Cl2 | 2.3997 (8) |
Cr1—Cl1 | 2.3751 (9) | Cr2—Cl1 | 2.3759 (9) |
Cr2—Cl2 | 2.4166 (8) | Cr1—N1 | 2.027 (2) |
Cr1—N2 | 2.024 (2) | Cr2—N3 | 2.024 (2) |
Cr2—N4 | 2.019 (2) | ||
N2—Cr1—N1 | 86.76 (9) | N2—Cr1—Cl2 | 94.10 (7) |
N1—Cr1—Cl1 | 89.47 (7) | Cl2—Cr1—Cl1 | 85.90 (3) |
Cl2—Cr2—N4 | 93.92 (7) | Cl2—Cr2—Cl1 | 85.50 (3) |
Cl1—Cr2—N3 | 90.81 (7) | N3—Cr2—N4 | 85.89 (10) |
Dipyrrin ligand | |||
N1—C5 | 1.339 (4) | N1—C2 | 1.407 (4) |
N2—C9 | 1.343 (4) | N2—C6 | 1.407 (4) |
N3—C38 | 1.412 (4) | N3—C41 | 1.336 (4) |
N4—C34 | 1.400 (4) | N4—C37 | 1.345 (4) |
Compound 2 | |||
Primary coordination sphere | |||
Cr1—Cr2 | 3.243 (1) | Cr1—Cl2 | 2.4170 (14) |
Cr1—Cl1 | 2.4200 (14) | Cr2—Cl1 | 2.4105 (14) |
Cr2—Cl2 | 2.4274 (14) | Cr1—N1 | 2.000 (4) |
Cr1—N2 | 2.002 (4) | Cr2—N3 | 2.005 (4) |
Cr2—N4 | 2.001 (4) | ||
N2—Cr1—N1 | 88.81 (16) | N2—Cr1—Cl2 | 93.93 (12) |
N1—Cr1—Cl1 | 91.66 (11) | Cl2—Cr1—Cl1 | 82.83 (5) |
Cl2—Cr2—N4 | 91.85 (11) | Cl2—Cr2—Cl1 | 82.81 (5) |
Cl1—Cr2—N3 | 92.90 (11) | N3—Cr2—N4 | 89.43 (15) |
Dipyrrin ligand | |||
N1—C5 | 1.378 (6) | N1—C2 | 1.408 (6) |
N2—C9 | 1.381 (6) | N2—C6 | 1.399 (6) |
N3—C38 | 1.413 (6) | N3—C41 | 1.375 (6) |
N4—C34 | 1.396 (6) | N4—C37 | 1.389 (6) |