Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619015699/fp3081sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619015699/fp3081mol1sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619015699/fp3081mol2sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619015699/fp3081mol3sup4.hkl |
CCDC references: 1966757; 1966756; 1966755
For all structures, data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
[Cr2(C19H32O4P)4(C19H33O4P)2(OH)2]·2C7H16 | F(000) = 2684 |
Mr = 2472.91 | Dx = 1.177 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 16.0576 (12) Å | Cell parameters from 9920 reflections |
b = 24.7423 (19) Å | θ = 2.1–30.3° |
c = 18.2142 (14) Å | µ = 0.29 mm−1 |
β = 105.443 (1)° | T = 110 K |
V = 6975.3 (9) Å3 | Prism, blue |
Z = 2 | 0.40 × 0.35 × 0.20 mm |
Bruker SMART APEXII diffractometer | 29623 independent reflections |
Radiation source: fine-focus sealed tube | 25525 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω scans | θmax = 27.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −19→20 |
Tmin = 0.893, Tmax = 0.945 | k = −31→31 |
59295 measured reflections | l = −23→23 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.043 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.112 | w = 1/[σ2(Fo2) + (0.0634P)2 + 1.4487P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
29623 reflections | Δρmax = 0.48 e Å−3 |
1541 parameters | Δρmin = −0.28 e Å−3 |
7 restraints | Absolute structure: Refined as an inversion twin |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.330 (15) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component inversion twin |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.19654 (4) | 0.78777 (2) | 0.20397 (3) | 0.01334 (12) | |
Cr2 | 0.30885 (4) | 0.71323 (2) | 0.30838 (3) | 0.01367 (12) | |
P1 | 0.27979 (6) | 0.69227 (4) | 0.13441 (5) | 0.0176 (2) | |
P2 | 0.22714 (6) | 0.80872 (4) | 0.37790 (5) | 0.01591 (19) | |
P3 | −0.00509 (6) | 0.81150 (4) | 0.09576 (5) | 0.0199 (2) | |
P4 | 0.20689 (6) | 0.91351 (4) | 0.13673 (6) | 0.0191 (2) | |
P5 | 0.51376 (6) | 0.68981 (4) | 0.40623 (5) | 0.0186 (2) | |
P6 | 0.29938 (6) | 0.58847 (4) | 0.38510 (6) | 0.0202 (2) | |
O1 | 0.31695 (18) | 0.78320 (11) | 0.26257 (14) | 0.0150 (5) | |
H1 | 0.347 (3) | 0.7848 (18) | 0.243 (2) | 0.014 (12)* | |
O2 | 0.18743 (17) | 0.71707 (11) | 0.24970 (14) | 0.0158 (5) | |
H2 | 0.156 (3) | 0.7173 (19) | 0.274 (3) | 0.023 (12)* | |
O3 | 0.34874 (17) | 0.69584 (11) | 0.08613 (14) | 0.0189 (5) | |
O4 | 0.22311 (18) | 0.64304 (12) | 0.09717 (16) | 0.0269 (6) | |
O5 | 0.22699 (17) | 0.74378 (11) | 0.12393 (14) | 0.0195 (6) | |
O6 | 0.33028 (17) | 0.68044 (11) | 0.21523 (14) | 0.0206 (6) | |
O7 | 0.15916 (17) | 0.80812 (11) | 0.42656 (14) | 0.0181 (5) | |
O8 | 0.28850 (18) | 0.85585 (11) | 0.41594 (15) | 0.0226 (6) | |
O9 | 0.17679 (16) | 0.82152 (10) | 0.29694 (13) | 0.0167 (5) | |
O10 | 0.27485 (16) | 0.75568 (11) | 0.38762 (14) | 0.0180 (5) | |
O11 | −0.07177 (17) | 0.82115 (11) | 0.14495 (15) | 0.0236 (6) | |
O12 | −0.04508 (18) | 0.76754 (12) | 0.03434 (15) | 0.0289 (7) | |
O13 | 0.07254 (16) | 0.78832 (12) | 0.14982 (14) | 0.0220 (6) | |
O14 | 0.00660 (18) | 0.86218 (12) | 0.05427 (16) | 0.0277 (7) | |
O15 | 0.26250 (16) | 0.92328 (10) | 0.07731 (14) | 0.0185 (5) | |
O16 | 0.24639 (18) | 0.95127 (11) | 0.20662 (15) | 0.0255 (6) | |
O17 | 0.22135 (17) | 0.85560 (11) | 0.15758 (15) | 0.0222 (6) | |
O18 | 0.11435 (19) | 0.93051 (12) | 0.10415 (19) | 0.0281 (7) | |
H18 | 0.084 (4) | 0.910 (3) | 0.078 (4) | 0.08 (2)* | |
O19 | 0.57156 (16) | 0.68500 (11) | 0.34884 (14) | 0.0210 (6) | |
O20 | 0.56732 (19) | 0.72865 (13) | 0.46936 (15) | 0.0310 (7) | |
O21 | 0.43160 (16) | 0.71558 (12) | 0.36256 (15) | 0.0217 (6) | |
O22 | 0.50602 (19) | 0.63651 (13) | 0.44336 (17) | 0.0296 (7) | |
H22 | 0.454 (4) | 0.609 (3) | 0.437 (3) | 0.072 (19)* | |
O23 | 0.23471 (16) | 0.58112 (10) | 0.43622 (14) | 0.0175 (5) | |
O24 | 0.2664 (2) | 0.54558 (12) | 0.32067 (18) | 0.0340 (7) | |
O25 | 0.28974 (17) | 0.64447 (11) | 0.35595 (15) | 0.0236 (6) | |
O26 | 0.38969 (19) | 0.57318 (12) | 0.42912 (19) | 0.0350 (7) | |
C1 | 0.3362 (3) | 0.67458 (15) | 0.0118 (2) | 0.0193 (8) | |
C2 | 0.3760 (3) | 0.62454 (16) | 0.0062 (2) | 0.0216 (8) | |
C3 | 0.3514 (3) | 0.59938 (17) | −0.0645 (2) | 0.0288 (9) | |
H3A | 0.375801 | 0.565197 | −0.070361 | 0.035* | |
C4 | 0.2928 (3) | 0.62211 (18) | −0.1267 (2) | 0.0334 (10) | |
C5 | 0.2649 (3) | 0.67405 (17) | −0.1199 (2) | 0.0295 (9) | |
H5A | 0.227913 | 0.690885 | −0.163342 | 0.035* | |
C6 | 0.2888 (3) | 0.70296 (15) | −0.0516 (2) | 0.0216 (8) | |
C7 | 0.4470 (3) | 0.59894 (17) | 0.0719 (2) | 0.0267 (9) | |
C8 | 0.4916 (3) | 0.55194 (19) | 0.0428 (3) | 0.0373 (11) | |
H8A | 0.511987 | 0.564062 | −0.000564 | 0.056* | |
H8B | 0.450488 | 0.522173 | 0.026841 | 0.056* | |
H8C | 0.540834 | 0.539504 | 0.083706 | 0.056* | |
C9 | 0.5170 (3) | 0.6411 (2) | 0.1060 (3) | 0.0406 (11) | |
H9A | 0.536984 | 0.657907 | 0.065047 | 0.061* | |
H9B | 0.565690 | 0.623276 | 0.141869 | 0.061* | |
H9C | 0.492883 | 0.668824 | 0.132767 | 0.061* | |
C10 | 0.4090 (3) | 0.57611 (19) | 0.1342 (3) | 0.0363 (11) | |
H10A | 0.391266 | 0.605953 | 0.162041 | 0.054* | |
H10B | 0.452690 | 0.554177 | 0.169492 | 0.054* | |
H10C | 0.358670 | 0.553594 | 0.110872 | 0.054* | |
C11 | 0.2621 (4) | 0.5910 (2) | −0.2013 (3) | 0.0489 (13) | |
H11A | 0.236288 | 0.616186 | −0.242595 | 0.073* | |
H11B | 0.218826 | 0.564192 | −0.196585 | 0.073* | |
H11C | 0.311257 | 0.572592 | −0.212572 | 0.073* | |
C12 | 0.2627 (3) | 0.76385 (16) | −0.0552 (2) | 0.0236 (8) | |
C13 | 0.2759 (3) | 0.78797 (19) | −0.1295 (2) | 0.0361 (10) | |
H13A | 0.265904 | 0.827061 | −0.130230 | 0.054* | |
H13B | 0.235097 | 0.771258 | −0.173353 | 0.054* | |
H13C | 0.335152 | 0.780901 | −0.132002 | 0.054* | |
C14 | 0.1674 (3) | 0.76990 (18) | −0.0565 (2) | 0.0279 (9) | |
H14A | 0.150546 | 0.807993 | −0.064051 | 0.042* | |
H14B | 0.158858 | 0.757276 | −0.008030 | 0.042* | |
H14C | 0.131737 | 0.748304 | −0.098302 | 0.042* | |
C15 | 0.3194 (3) | 0.79792 (16) | 0.0089 (2) | 0.0266 (9) | |
H15A | 0.308775 | 0.836352 | −0.002987 | 0.040* | |
H15B | 0.380392 | 0.789700 | 0.013846 | 0.040* | |
H15C | 0.305505 | 0.789564 | 0.056847 | 0.040* | |
C16 | 0.1329 (3) | 0.6369 (2) | 0.0983 (3) | 0.0338 (11) | |
H16A | 0.116099 | 0.667180 | 0.126995 | 0.041* | |
H16B | 0.125469 | 0.602702 | 0.124017 | 0.041* | |
C17 | 0.0769 (3) | 0.63666 (18) | 0.0184 (3) | 0.0345 (10) | |
H17A | 0.082371 | 0.672166 | −0.004900 | 0.041* | |
H17B | 0.016044 | 0.632761 | 0.019997 | 0.041* | |
C18 | 0.0963 (3) | 0.5930 (2) | −0.0324 (3) | 0.0432 (12) | |
H18A | 0.090239 | 0.557324 | −0.009881 | 0.052* | |
H18B | 0.157018 | 0.596727 | −0.034554 | 0.052* | |
C19 | 0.0374 (4) | 0.5952 (3) | −0.1127 (3) | 0.075 (2) | |
H19A | 0.054003 | 0.566788 | −0.143605 | 0.112* | |
H19B | 0.042746 | 0.630572 | −0.135257 | 0.112* | |
H19C | −0.022537 | 0.589600 | −0.111282 | 0.112* | |
C20 | 0.1641 (2) | 0.83303 (16) | 0.4970 (2) | 0.0186 (8) | |
C21 | 0.1217 (3) | 0.88352 (16) | 0.4951 (2) | 0.0209 (8) | |
C22 | 0.1319 (3) | 0.90937 (17) | 0.5650 (2) | 0.0305 (10) | |
H22A | 0.106419 | 0.943962 | 0.565784 | 0.037* | |
C23 | 0.1775 (3) | 0.88659 (17) | 0.6334 (2) | 0.0345 (11) | |
C24 | 0.2107 (3) | 0.83576 (17) | 0.6319 (2) | 0.0294 (10) | |
H24A | 0.239548 | 0.819549 | 0.679135 | 0.035* | |
C25 | 0.2048 (3) | 0.80612 (16) | 0.5652 (2) | 0.0202 (8) | |
C26 | 0.0653 (3) | 0.90997 (17) | 0.4217 (2) | 0.0256 (9) | |
C27 | 0.0015 (3) | 0.8689 (2) | 0.3743 (3) | 0.0417 (12) | |
H27A | −0.032150 | 0.852371 | 0.406028 | 0.063* | |
H27B | 0.033612 | 0.840710 | 0.355542 | 0.063* | |
H27C | −0.037538 | 0.887279 | 0.330938 | 0.063* | |
C28 | 0.0105 (3) | 0.9564 (2) | 0.4417 (3) | 0.0380 (11) | |
H28A | −0.023640 | 0.942614 | 0.474952 | 0.057* | |
H28B | −0.028429 | 0.970670 | 0.394767 | 0.057* | |
H28C | 0.048742 | 0.985272 | 0.467891 | 0.057* | |
C29 | 0.1198 (3) | 0.93595 (18) | 0.3743 (3) | 0.0337 (10) | |
H29A | 0.082023 | 0.955064 | 0.330930 | 0.051* | |
H29B | 0.152036 | 0.907854 | 0.355572 | 0.051* | |
H29C | 0.160493 | 0.961621 | 0.405867 | 0.051* | |
C30 | 0.1850 (5) | 0.9154 (2) | 0.7081 (3) | 0.0606 (18) | |
H30A | 0.229293 | 0.897697 | 0.748511 | 0.091* | |
H30B | 0.129371 | 0.913993 | 0.720602 | 0.091* | |
H30C | 0.201289 | 0.953178 | 0.703551 | 0.091* | |
C31 | 0.2392 (3) | 0.74751 (16) | 0.5718 (2) | 0.0215 (8) | |
C32 | 0.3334 (3) | 0.74693 (18) | 0.5670 (2) | 0.0276 (9) | |
H32A | 0.336506 | 0.762779 | 0.518511 | 0.041* | |
H32B | 0.354462 | 0.709594 | 0.570342 | 0.041* | |
H32C | 0.369342 | 0.768059 | 0.609224 | 0.041* | |
C33 | 0.2392 (3) | 0.72386 (17) | 0.6503 (2) | 0.0299 (9) | |
H33A | 0.181706 | 0.728090 | 0.658524 | 0.045* | |
H33B | 0.281803 | 0.743087 | 0.690362 | 0.045* | |
H33C | 0.254188 | 0.685397 | 0.651821 | 0.045* | |
C34 | 0.1828 (3) | 0.70950 (16) | 0.5127 (2) | 0.0226 (8) | |
H34A | 0.122979 | 0.711294 | 0.516275 | 0.034* | |
H34B | 0.204209 | 0.672400 | 0.522555 | 0.034* | |
H34C | 0.184906 | 0.720465 | 0.461565 | 0.034* | |
C35 | 0.3724 (3) | 0.8643 (3) | 0.4028 (3) | 0.0485 (15) | |
H35A | 0.365916 | 0.875343 | 0.349302 | 0.058* | |
H35B | 0.406597 | 0.830544 | 0.412526 | 0.058* | |
C36 | 0.4171 (4) | 0.9078 (2) | 0.4558 (3) | 0.0499 (14) | |
H36A | 0.474646 | 0.913736 | 0.447074 | 0.060* | |
H36B | 0.383781 | 0.941693 | 0.441883 | 0.060* | |
C37 | 0.4292 (4) | 0.8983 (3) | 0.5386 (3) | 0.0554 (15) | |
H37A | 0.454419 | 0.861852 | 0.551504 | 0.066* | |
H37B | 0.371917 | 0.898582 | 0.549297 | 0.066* | |
C38 | 0.4867 (4) | 0.9394 (3) | 0.5895 (3) | 0.0619 (16) | |
H38A | 0.488128 | 0.932150 | 0.642689 | 0.093* | |
H38B | 0.463943 | 0.975755 | 0.575459 | 0.093* | |
H38C | 0.545349 | 0.936765 | 0.583211 | 0.093* | |
C39 | −0.1625 (2) | 0.81267 (17) | 0.1203 (2) | 0.0209 (8) | |
C40 | −0.2166 (3) | 0.85553 (17) | 0.0884 (2) | 0.0251 (9) | |
C41 | −0.3025 (3) | 0.84222 (17) | 0.0547 (2) | 0.0258 (9) | |
H41A | −0.340547 | 0.869887 | 0.029531 | 0.031* | |
C42 | −0.3350 (3) | 0.79053 (18) | 0.0560 (2) | 0.0246 (8) | |
C43 | −0.2807 (2) | 0.75162 (16) | 0.0976 (2) | 0.0199 (8) | |
H43A | −0.303872 | 0.716957 | 0.102862 | 0.024* | |
C44 | −0.1935 (3) | 0.76095 (15) | 0.1320 (2) | 0.0198 (8) | |
C45 | −0.1907 (3) | 0.91608 (18) | 0.0884 (3) | 0.0343 (10) | |
C46 | −0.1781 (4) | 0.9316 (2) | 0.0113 (3) | 0.0505 (14) | |
H46A | −0.130314 | 0.910627 | 0.001678 | 0.076* | |
H46B | −0.164580 | 0.970274 | 0.011147 | 0.076* | |
H46C | −0.231143 | 0.924085 | −0.028635 | 0.076* | |
C47 | −0.2658 (4) | 0.9510 (2) | 0.1019 (4) | 0.0635 (18) | |
H47A | −0.317596 | 0.945639 | 0.059699 | 0.095* | |
H47B | −0.249200 | 0.989204 | 0.104730 | 0.095* | |
H47C | −0.277780 | 0.940092 | 0.149781 | 0.095* | |
C48 | −0.1112 (3) | 0.9311 (2) | 0.1527 (3) | 0.0436 (12) | |
H48A | −0.059540 | 0.914867 | 0.142878 | 0.065* | |
H48B | −0.118336 | 0.917605 | 0.201252 | 0.065* | |
H48C | −0.104750 | 0.970520 | 0.155251 | 0.065* | |
C49 | −0.4292 (3) | 0.7789 (2) | 0.0190 (2) | 0.0312 (10) | |
H49A | −0.434003 | 0.748130 | −0.015737 | 0.047* | |
H49B | −0.456166 | 0.810765 | −0.009726 | 0.047* | |
H49C | −0.458485 | 0.770391 | 0.058344 | 0.047* | |
C50 | −0.1398 (2) | 0.71653 (16) | 0.1846 (2) | 0.0207 (8) | |
C51 | −0.0865 (3) | 0.68213 (18) | 0.1440 (2) | 0.0286 (9) | |
H51A | −0.060320 | 0.651892 | 0.176875 | 0.043* | |
H51B | −0.040873 | 0.704365 | 0.132800 | 0.043* | |
H51C | −0.124115 | 0.668077 | 0.096344 | 0.043* | |
C52 | −0.0789 (3) | 0.74234 (18) | 0.2562 (2) | 0.0302 (10) | |
H52A | −0.060440 | 0.714769 | 0.295775 | 0.045* | |
H52B | −0.109569 | 0.771266 | 0.274928 | 0.045* | |
H52C | −0.028216 | 0.757384 | 0.243183 | 0.045* | |
C53 | −0.2004 (3) | 0.67843 (17) | 0.2123 (2) | 0.0295 (9) | |
H53A | −0.166192 | 0.653774 | 0.250753 | 0.044* | |
H53B | −0.234816 | 0.657484 | 0.169117 | 0.044* | |
H53C | −0.238995 | 0.699696 | 0.234612 | 0.044* | |
C54 | −0.1079 (3) | 0.7779 (2) | −0.0380 (2) | 0.0382 (11) | |
H54A | −0.085713 | 0.805713 | −0.066992 | 0.046* | |
H54B | −0.162648 | 0.791220 | −0.029209 | 0.046* | |
C55 | −0.1232 (3) | 0.7255 (2) | −0.0819 (3) | 0.0403 (11) | |
H55A | −0.136960 | 0.696880 | −0.048951 | 0.048* | |
H55B | −0.069411 | 0.714911 | −0.094853 | 0.048* | |
C56 | −0.1958 (3) | 0.7288 (2) | −0.1545 (3) | 0.0457 (12) | |
H56A | −0.181540 | 0.756280 | −0.188724 | 0.055* | |
H56B | −0.249678 | 0.740182 | −0.142193 | 0.055* | |
C57 | −0.2101 (4) | 0.6740 (2) | −0.1951 (3) | 0.0505 (13) | |
H57A | −0.260912 | 0.676069 | −0.239039 | 0.076* | |
H57B | −0.219416 | 0.646211 | −0.159791 | 0.076* | |
H57C | −0.159174 | 0.664706 | −0.212492 | 0.076* | |
C58 | 0.2872 (3) | 0.97642 (15) | 0.0637 (2) | 0.0190 (8) | |
C59 | 0.2311 (3) | 1.00879 (15) | 0.0099 (2) | 0.0226 (8) | |
C60 | 0.2531 (3) | 1.06387 (16) | 0.0124 (2) | 0.0276 (9) | |
H60A | 0.214523 | 1.088000 | −0.020571 | 0.033* | |
C61 | 0.3265 (3) | 1.08447 (15) | 0.0594 (2) | 0.0264 (9) | |
C62 | 0.3868 (3) | 1.04867 (16) | 0.1028 (2) | 0.0246 (9) | |
H62A | 0.440905 | 1.062356 | 0.131696 | 0.029* | |
C63 | 0.3705 (2) | 0.99330 (16) | 0.1054 (2) | 0.0196 (8) | |
C64 | 0.1534 (3) | 0.98983 (17) | −0.0558 (2) | 0.0309 (9) | |
C65 | 0.0691 (3) | 1.0127 (2) | −0.0464 (3) | 0.0399 (11) | |
H65A | 0.059703 | 0.999965 | 0.001688 | 0.060* | |
H65B | 0.021208 | 1.000723 | −0.088887 | 0.060* | |
H65C | 0.071824 | 1.052310 | −0.046038 | 0.060* | |
C66 | 0.1697 (4) | 1.01252 (19) | −0.1303 (2) | 0.0414 (11) | |
H66A | 0.168141 | 1.052106 | −0.129329 | 0.062* | |
H66B | 0.124837 | 0.999236 | −0.174243 | 0.062* | |
H66C | 0.226488 | 1.000528 | −0.134406 | 0.062* | |
C67 | 0.1457 (3) | 0.92832 (18) | −0.0669 (2) | 0.0360 (11) | |
H67A | 0.126756 | 0.912126 | −0.024941 | 0.054* | |
H67B | 0.202043 | 0.913372 | −0.067466 | 0.054* | |
H67C | 0.103419 | 0.920222 | −0.115304 | 0.054* | |
C68 | 0.3472 (3) | 1.14426 (17) | 0.0605 (3) | 0.0376 (11) | |
H68A | 0.301943 | 1.162967 | 0.022128 | 0.056* | |
H68B | 0.402963 | 1.149390 | 0.049058 | 0.056* | |
H68C | 0.350111 | 1.159106 | 0.111004 | 0.056* | |
C69 | 0.4442 (3) | 0.95353 (16) | 0.1404 (2) | 0.0240 (8) | |
C70 | 0.5275 (3) | 0.98355 (19) | 0.1796 (3) | 0.0348 (10) | |
H70A | 0.573448 | 0.957324 | 0.200293 | 0.052* | |
H70B | 0.517713 | 1.005786 | 0.221014 | 0.052* | |
H70C | 0.544559 | 1.006776 | 0.142478 | 0.052* | |
C71 | 0.4271 (3) | 0.91311 (19) | 0.1989 (3) | 0.0373 (11) | |
H71A | 0.479757 | 0.892313 | 0.221098 | 0.056* | |
H71B | 0.380547 | 0.888453 | 0.173625 | 0.056* | |
H71C | 0.410184 | 0.932838 | 0.239321 | 0.056* | |
C72 | 0.4625 (3) | 0.92140 (18) | 0.0738 (3) | 0.0332 (9) | |
H72A | 0.513980 | 0.898915 | 0.092798 | 0.050* | |
H72B | 0.472291 | 0.946600 | 0.035379 | 0.050* | |
H72C | 0.412855 | 0.898282 | 0.050767 | 0.050* | |
C73 | 0.2063 (3) | 1.00264 (18) | 0.2174 (3) | 0.0396 (11) | |
H73A | 0.146923 | 0.996371 | 0.221684 | 0.048* | |
H73B | 0.203107 | 1.026633 | 0.173215 | 0.048* | |
C74 | 0.2611 (4) | 1.0291 (2) | 0.2902 (3) | 0.0474 (13) | |
H74A | 0.229478 | 1.060882 | 0.301829 | 0.057* | |
H74B | 0.267332 | 1.003094 | 0.332706 | 0.057* | |
C75 | 0.3489 (3) | 1.0468 (2) | 0.2879 (3) | 0.0456 (12) | |
H75A | 0.343338 | 1.071580 | 0.244124 | 0.055* | |
H75B | 0.382115 | 1.014832 | 0.279247 | 0.055* | |
C76 | 0.3991 (4) | 1.0752 (2) | 0.3600 (3) | 0.0517 (13) | |
H76A | 0.454550 | 1.087870 | 0.353596 | 0.078* | |
H76B | 0.409374 | 1.050000 | 0.402987 | 0.078* | |
H76C | 0.365694 | 1.106212 | 0.370120 | 0.078* | |
C77 | 0.6615 (2) | 0.69359 (16) | 0.3683 (2) | 0.0207 (8) | |
C78 | 0.7176 (3) | 0.65031 (16) | 0.3961 (2) | 0.0250 (9) | |
C79 | 0.8041 (3) | 0.66422 (18) | 0.4273 (2) | 0.0286 (9) | |
H79A | 0.843593 | 0.636384 | 0.449432 | 0.034* | |
C80 | 0.8354 (3) | 0.71604 (19) | 0.4276 (2) | 0.0262 (9) | |
C81 | 0.7788 (3) | 0.75582 (16) | 0.3893 (2) | 0.0212 (8) | |
H81A | 0.800642 | 0.791040 | 0.385139 | 0.025* | |
C82 | 0.6913 (2) | 0.74581 (16) | 0.3569 (2) | 0.0189 (8) | |
C83 | 0.6936 (3) | 0.58952 (18) | 0.3936 (3) | 0.0327 (10) | |
C84 | 0.6889 (3) | 0.5711 (2) | 0.4723 (3) | 0.0423 (12) | |
H84A | 0.742657 | 0.580792 | 0.510158 | 0.063* | |
H84B | 0.681051 | 0.531806 | 0.472217 | 0.063* | |
H84C | 0.640067 | 0.588820 | 0.485150 | 0.063* | |
C85 | 0.7648 (4) | 0.5569 (2) | 0.3720 (4) | 0.0560 (16) | |
H85A | 0.772895 | 0.570566 | 0.323828 | 0.084* | |
H85B | 0.748038 | 0.518727 | 0.366105 | 0.084* | |
H85C | 0.818925 | 0.560553 | 0.412124 | 0.084* | |
C86 | 0.6091 (3) | 0.57534 (19) | 0.3336 (3) | 0.0376 (11) | |
H86A | 0.610685 | 0.590217 | 0.284143 | 0.056* | |
H86B | 0.560077 | 0.590807 | 0.348876 | 0.056* | |
H86C | 0.602800 | 0.535976 | 0.329682 | 0.056* | |
C87 | 0.9289 (3) | 0.7292 (2) | 0.4654 (3) | 0.0371 (11) | |
H87A | 0.964790 | 0.697502 | 0.463532 | 0.056* | |
H87B | 0.935161 | 0.739429 | 0.518562 | 0.056* | |
H87C | 0.947374 | 0.759364 | 0.438491 | 0.056* | |
C88 | 0.6342 (3) | 0.79125 (17) | 0.3103 (2) | 0.0217 (8) | |
C89 | 0.5675 (3) | 0.76829 (18) | 0.2401 (2) | 0.0299 (10) | |
H89A | 0.525765 | 0.745791 | 0.256815 | 0.045* | |
H89B | 0.597172 | 0.746336 | 0.210039 | 0.045* | |
H89C | 0.537111 | 0.798131 | 0.208766 | 0.045* | |
C90 | 0.5885 (3) | 0.82375 (18) | 0.3598 (2) | 0.0313 (10) | |
H90A | 0.540495 | 0.802491 | 0.368415 | 0.047* | |
H90B | 0.566190 | 0.857515 | 0.333750 | 0.047* | |
H90C | 0.629599 | 0.832016 | 0.408774 | 0.047* | |
C91 | 0.6906 (3) | 0.83101 (17) | 0.2790 (2) | 0.0298 (10) | |
H91A | 0.653330 | 0.856997 | 0.244873 | 0.045* | |
H91B | 0.724748 | 0.810895 | 0.250936 | 0.045* | |
H91C | 0.729451 | 0.850376 | 0.321519 | 0.045* | |
C92 | 0.5654 (3) | 0.7263 (2) | 0.5478 (2) | 0.0391 (11) | |
H92A | 0.538489 | 0.692010 | 0.557815 | 0.047* | |
H92B | 0.530889 | 0.756696 | 0.559468 | 0.047* | |
C93 | 0.6569 (3) | 0.7297 (2) | 0.5969 (3) | 0.0529 (14) | |
H93A | 0.687905 | 0.696522 | 0.589003 | 0.064* | |
H93B | 0.655660 | 0.730207 | 0.650975 | 0.064* | |
C94 | 0.7081 (3) | 0.7782 (2) | 0.5827 (3) | 0.0503 (13) | |
H94A | 0.766287 | 0.777128 | 0.618955 | 0.060* | |
H94B | 0.715577 | 0.775668 | 0.530605 | 0.060* | |
C95 | 0.6667 (5) | 0.8312 (3) | 0.5910 (4) | 0.080 (2) | |
H95A | 0.703387 | 0.860725 | 0.582067 | 0.120* | |
H95B | 0.659339 | 0.834175 | 0.642563 | 0.120* | |
H95C | 0.610052 | 0.833296 | 0.553765 | 0.120* | |
C96 | 0.1977 (2) | 0.53013 (14) | 0.44415 (19) | 0.0156 (7) | |
C97 | 0.1202 (2) | 0.51599 (16) | 0.3907 (2) | 0.0184 (8) | |
C98 | 0.0948 (3) | 0.46230 (17) | 0.3908 (2) | 0.0227 (8) | |
H98A | 0.044271 | 0.450826 | 0.353754 | 0.027* | |
C99 | 0.1398 (3) | 0.42508 (15) | 0.4425 (2) | 0.0231 (8) | |
C100 | 0.2087 (3) | 0.44300 (15) | 0.4995 (2) | 0.0222 (8) | |
H10D | 0.237141 | 0.417981 | 0.537518 | 0.027* | |
C101 | 0.2388 (2) | 0.49610 (15) | 0.5045 (2) | 0.0195 (8) | |
C102 | 0.0593 (2) | 0.55544 (17) | 0.3353 (2) | 0.0260 (9) | |
C103 | 0.0562 (4) | 0.5399 (3) | 0.2518 (3) | 0.0466 (16) | 0.895 (7) |
H10E | 0.011851 | 0.561522 | 0.216647 | 0.070* | 0.895 (7) |
H10F | 0.042181 | 0.501459 | 0.243729 | 0.070* | 0.895 (7) |
H10G | 0.112573 | 0.547006 | 0.242549 | 0.070* | 0.895 (7) |
C104 | 0.0801 (3) | 0.6152 (2) | 0.3455 (4) | 0.0455 (16) | 0.895 (7) |
H10H | 0.086934 | 0.625319 | 0.398798 | 0.068* | 0.895 (7) |
H10I | 0.032856 | 0.636202 | 0.312691 | 0.068* | 0.895 (7) |
H10J | 0.133825 | 0.622731 | 0.331578 | 0.068* | 0.895 (7) |
C105 | −0.0306 (3) | 0.5486 (2) | 0.3462 (4) | 0.0383 (13) | 0.895 (7) |
H10K | −0.029650 | 0.557744 | 0.398723 | 0.057* | 0.895 (7) |
H10L | −0.049307 | 0.511019 | 0.335696 | 0.057* | 0.895 (7) |
H10M | −0.070921 | 0.572607 | 0.311046 | 0.057* | 0.895 (7) |
C153 | 0.085 (3) | 0.573 (3) | 0.272 (3) | 0.0466 (16) | 0.105 (7) |
H53E | 0.034067 | 0.582173 | 0.231030 | 0.070* | 0.105 (7) |
H53F | 0.117505 | 0.544131 | 0.255299 | 0.070* | 0.105 (7) |
H53G | 0.121993 | 0.604947 | 0.286022 | 0.070* | 0.105 (7) |
C154 | 0.038 (3) | 0.6022 (18) | 0.393 (3) | 0.0455 (16) | 0.105 (7) |
H54E | 0.078867 | 0.632301 | 0.396663 | 0.068* | 0.105 (7) |
H54F | 0.044574 | 0.586542 | 0.443447 | 0.068* | 0.105 (7) |
H54G | −0.020899 | 0.615324 | 0.372438 | 0.068* | 0.105 (7) |
C155 | −0.035 (3) | 0.530 (2) | 0.310 (3) | 0.0383 (13) | 0.105 (7) |
H55E | −0.055156 | 0.522243 | 0.355136 | 0.057* | 0.105 (7) |
H55F | −0.033280 | 0.496107 | 0.282081 | 0.057* | 0.105 (7) |
H55G | −0.074599 | 0.555305 | 0.276886 | 0.057* | 0.105 (7) |
C106 | 0.1105 (3) | 0.36660 (16) | 0.4395 (3) | 0.0324 (10) | |
H10N | 0.048089 | 0.365305 | 0.433973 | 0.049* | |
H10O | 0.140929 | 0.348233 | 0.486717 | 0.049* | |
H10P | 0.123455 | 0.348494 | 0.396017 | 0.049* | |
C107 | 0.3093 (3) | 0.51195 (15) | 0.5773 (2) | 0.0240 (8) | |
C108 | 0.3947 (3) | 0.48514 (18) | 0.5766 (2) | 0.0315 (9) | |
H10Q | 0.438206 | 0.493259 | 0.624365 | 0.047* | |
H10R | 0.414211 | 0.499021 | 0.533628 | 0.047* | |
H10S | 0.386548 | 0.445937 | 0.571489 | 0.047* | |
C109 | 0.3232 (3) | 0.57305 (17) | 0.5899 (2) | 0.0360 (11) | |
H10T | 0.358640 | 0.579700 | 0.641906 | 0.054* | |
H10U | 0.267107 | 0.590966 | 0.582529 | 0.054* | |
H10V | 0.352598 | 0.587460 | 0.553411 | 0.054* | |
C110 | 0.2794 (3) | 0.49101 (18) | 0.6458 (2) | 0.0340 (10) | |
H11D | 0.322001 | 0.500984 | 0.693196 | 0.051* | |
H11E | 0.273669 | 0.451588 | 0.642730 | 0.051* | |
H11F | 0.223401 | 0.507157 | 0.644967 | 0.051* | |
C111 | 0.3179 (4) | 0.5319 (2) | 0.2691 (3) | 0.0535 (15) | |
H11G | 0.376339 | 0.520082 | 0.298118 | 0.064* | |
H11H | 0.323950 | 0.563663 | 0.237890 | 0.064* | |
C112 | 0.2712 (4) | 0.4857 (2) | 0.2175 (3) | 0.0552 (15) | |
H11I | 0.213884 | 0.498783 | 0.187830 | 0.066* | |
H11J | 0.304784 | 0.476223 | 0.180962 | 0.066* | |
C113 | 0.2595 (4) | 0.4373 (2) | 0.2589 (3) | 0.0533 (14) | |
H11K | 0.224058 | 0.446211 | 0.294162 | 0.064* | |
H11L | 0.316506 | 0.424519 | 0.289715 | 0.064* | |
C114 | 0.2157 (5) | 0.3922 (3) | 0.2057 (4) | 0.078 (2) | |
H11M | 0.210195 | 0.360184 | 0.235707 | 0.117* | |
H11N | 0.250437 | 0.383328 | 0.170575 | 0.117* | |
H11O | 0.158143 | 0.404153 | 0.176628 | 0.117* | |
C115 | 1.0071 (5) | 0.3315 (3) | 0.2331 (4) | 0.078 (2) | |
H15D | 0.974679 | 0.364704 | 0.235743 | 0.117* | |
H15E | 1.000804 | 0.322069 | 0.179645 | 0.117* | |
H15F | 1.068302 | 0.337267 | 0.258765 | 0.117* | |
C116 | 0.9733 (4) | 0.2874 (2) | 0.2707 (3) | 0.0532 (13) | |
H16D | 0.914276 | 0.278506 | 0.239867 | 0.064* | |
H16E | 0.968794 | 0.300376 | 0.320920 | 0.064* | |
C117 | 1.0267 (4) | 0.2365 (3) | 0.2826 (4) | 0.071 (2) | |
H17D | 1.083059 | 0.244211 | 0.319310 | 0.085* | |
H17E | 1.038283 | 0.226388 | 0.233606 | 0.085* | |
C118 | 0.9860 (4) | 0.1886 (2) | 0.3115 (3) | 0.0566 (14) | |
H18D | 0.966731 | 0.200290 | 0.356297 | 0.068* | |
H18E | 0.933924 | 0.177609 | 0.271405 | 0.068* | |
C119 | 1.0438 (5) | 0.1399 (3) | 0.3337 (4) | 0.079 (2) | |
H19D | 1.089624 | 0.148251 | 0.380644 | 0.095* | |
H19E | 1.072095 | 0.132038 | 0.292781 | 0.095* | |
C120 | 0.9936 (6) | 0.0892 (3) | 0.3476 (5) | 0.084 (2) | |
H20D | 0.947501 | 0.081196 | 0.300695 | 0.100* | |
H20E | 1.033519 | 0.057995 | 0.357918 | 0.100* | |
C121 | 0.9533 (4) | 0.0956 (2) | 0.4130 (4) | 0.0637 (16) | |
H21D | 0.930200 | 0.060692 | 0.423862 | 0.096* | |
H21E | 0.906382 | 0.122087 | 0.399439 | 0.096* | |
H21F | 0.997169 | 0.108026 | 0.458208 | 0.096* | |
C122 | 0.4526 (10) | 0.9288 (4) | 0.8223 (7) | 0.172 (6) | |
H22D | 0.395884 | 0.935663 | 0.831017 | 0.257* | |
H22E | 0.464383 | 0.956033 | 0.787383 | 0.257* | |
H22F | 0.497205 | 0.930619 | 0.870917 | 0.257* | |
C123 | 0.4531 (8) | 0.8736 (5) | 0.7882 (6) | 0.129 (4) | |
H23D | 0.419946 | 0.848502 | 0.811941 | 0.155* | |
H23E | 0.423875 | 0.875397 | 0.733050 | 0.155* | |
C124 | 0.5411 (8) | 0.8521 (4) | 0.7986 (5) | 0.116 (4) | |
H24D | 0.568260 | 0.847631 | 0.853813 | 0.139* | |
H24E | 0.575584 | 0.879064 | 0.779192 | 0.139* | |
C125 | 0.5456 (5) | 0.7987 (5) | 0.7594 (5) | 0.105 (3) | |
H25D | 0.521722 | 0.804039 | 0.703898 | 0.126* | |
H25E | 0.607241 | 0.788786 | 0.768216 | 0.126* | |
C126 | 0.4992 (5) | 0.7517 (3) | 0.7834 (4) | 0.075 (2) | |
H26D | 0.519822 | 0.748136 | 0.839448 | 0.090* | |
H26E | 0.436838 | 0.760405 | 0.770743 | 0.090* | |
C127 | 0.5095 (5) | 0.6988 (4) | 0.7489 (4) | 0.082 (2) | |
H27D | 0.490918 | 0.702304 | 0.692774 | 0.099* | |
H27E | 0.571499 | 0.688886 | 0.763476 | 0.099* | |
C128 | 0.4621 (4) | 0.6567 (3) | 0.7710 (4) | 0.079 (2) | |
H28D | 0.483089 | 0.621795 | 0.757763 | 0.119* | |
H28E | 0.400745 | 0.660666 | 0.744375 | 0.119* | |
H28F | 0.469457 | 0.658381 | 0.826086 | 0.119* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0125 (3) | 0.0143 (3) | 0.0145 (3) | 0.0011 (2) | 0.0059 (2) | 0.0011 (2) |
Cr2 | 0.0135 (3) | 0.0137 (3) | 0.0151 (3) | 0.0021 (2) | 0.0061 (2) | 0.0011 (2) |
P1 | 0.0190 (5) | 0.0192 (5) | 0.0172 (4) | −0.0006 (4) | 0.0093 (4) | −0.0032 (4) |
P2 | 0.0165 (5) | 0.0168 (5) | 0.0164 (4) | 0.0004 (4) | 0.0077 (4) | −0.0019 (3) |
P3 | 0.0139 (5) | 0.0231 (5) | 0.0219 (5) | −0.0006 (4) | 0.0032 (4) | 0.0038 (4) |
P4 | 0.0169 (5) | 0.0167 (5) | 0.0248 (5) | 0.0005 (4) | 0.0074 (4) | 0.0041 (4) |
P5 | 0.0123 (4) | 0.0226 (5) | 0.0201 (5) | −0.0011 (4) | 0.0030 (4) | 0.0015 (4) |
P6 | 0.0172 (5) | 0.0163 (5) | 0.0280 (5) | −0.0004 (4) | 0.0074 (4) | 0.0019 (4) |
O1 | 0.0138 (13) | 0.0172 (13) | 0.0165 (12) | 0.0007 (11) | 0.0082 (11) | 0.0022 (10) |
O2 | 0.0157 (13) | 0.0169 (13) | 0.0169 (12) | −0.0001 (11) | 0.0079 (10) | 0.0005 (10) |
O3 | 0.0214 (13) | 0.0214 (14) | 0.0173 (12) | −0.0009 (11) | 0.0109 (10) | −0.0045 (10) |
O4 | 0.0264 (15) | 0.0283 (16) | 0.0303 (15) | −0.0091 (12) | 0.0150 (12) | −0.0102 (12) |
O5 | 0.0204 (13) | 0.0248 (14) | 0.0148 (12) | 0.0037 (11) | 0.0073 (10) | −0.0008 (10) |
O6 | 0.0237 (14) | 0.0201 (14) | 0.0206 (13) | 0.0068 (11) | 0.0106 (11) | −0.0014 (10) |
O7 | 0.0201 (13) | 0.0198 (13) | 0.0169 (12) | −0.0008 (11) | 0.0090 (10) | −0.0039 (10) |
O8 | 0.0201 (14) | 0.0238 (15) | 0.0258 (14) | −0.0034 (11) | 0.0091 (11) | −0.0065 (11) |
O9 | 0.0179 (13) | 0.0172 (13) | 0.0180 (12) | 0.0040 (10) | 0.0096 (10) | −0.0008 (10) |
O10 | 0.0171 (13) | 0.0239 (15) | 0.0144 (12) | 0.0039 (11) | 0.0064 (10) | −0.0009 (10) |
O11 | 0.0160 (14) | 0.0278 (16) | 0.0260 (14) | −0.0002 (11) | 0.0040 (11) | −0.0009 (11) |
O12 | 0.0260 (15) | 0.0336 (16) | 0.0237 (14) | −0.0009 (12) | 0.0008 (12) | −0.0011 (12) |
O13 | 0.0153 (13) | 0.0273 (15) | 0.0228 (13) | −0.0004 (11) | 0.0041 (10) | 0.0015 (12) |
O14 | 0.0207 (14) | 0.0310 (16) | 0.0299 (15) | −0.0044 (12) | 0.0038 (12) | 0.0098 (12) |
O15 | 0.0186 (13) | 0.0153 (13) | 0.0214 (13) | −0.0016 (10) | 0.0051 (10) | 0.0035 (10) |
O16 | 0.0285 (15) | 0.0246 (14) | 0.0263 (15) | −0.0003 (12) | 0.0122 (12) | −0.0002 (11) |
O17 | 0.0201 (14) | 0.0186 (14) | 0.0296 (15) | 0.0016 (11) | 0.0095 (11) | 0.0069 (11) |
O18 | 0.0198 (14) | 0.0214 (15) | 0.0424 (18) | 0.0003 (12) | 0.0070 (13) | 0.0065 (13) |
O19 | 0.0152 (13) | 0.0248 (15) | 0.0234 (13) | −0.0008 (11) | 0.0062 (10) | 0.0005 (11) |
O20 | 0.0314 (16) | 0.0431 (18) | 0.0179 (14) | −0.0121 (14) | 0.0057 (12) | −0.0014 (12) |
O21 | 0.0146 (13) | 0.0238 (14) | 0.0271 (14) | 0.0027 (11) | 0.0060 (10) | 0.0013 (12) |
O22 | 0.0204 (15) | 0.0349 (17) | 0.0326 (16) | −0.0003 (13) | 0.0056 (12) | 0.0142 (13) |
O23 | 0.0185 (13) | 0.0134 (13) | 0.0203 (13) | 0.0006 (10) | 0.0048 (10) | 0.0004 (10) |
O24 | 0.0405 (18) | 0.0308 (16) | 0.0406 (18) | −0.0103 (13) | 0.0280 (15) | −0.0137 (13) |
O25 | 0.0218 (14) | 0.0224 (15) | 0.0284 (15) | 0.0011 (11) | 0.0099 (11) | 0.0076 (11) |
O26 | 0.0203 (15) | 0.0311 (17) | 0.053 (2) | 0.0026 (12) | 0.0087 (14) | 0.0178 (14) |
C1 | 0.023 (2) | 0.0192 (19) | 0.0194 (18) | −0.0041 (15) | 0.0126 (15) | −0.0052 (14) |
C2 | 0.029 (2) | 0.020 (2) | 0.0203 (19) | −0.0015 (16) | 0.0146 (16) | −0.0010 (14) |
C3 | 0.047 (3) | 0.017 (2) | 0.028 (2) | 0.0017 (18) | 0.0218 (19) | −0.0026 (16) |
C4 | 0.058 (3) | 0.025 (2) | 0.022 (2) | −0.007 (2) | 0.018 (2) | −0.0071 (16) |
C5 | 0.043 (3) | 0.024 (2) | 0.022 (2) | −0.0004 (18) | 0.0101 (18) | 0.0020 (16) |
C6 | 0.025 (2) | 0.020 (2) | 0.0233 (19) | −0.0029 (15) | 0.0126 (15) | −0.0021 (14) |
C7 | 0.036 (2) | 0.022 (2) | 0.027 (2) | 0.0057 (17) | 0.0182 (18) | 0.0006 (16) |
C8 | 0.046 (3) | 0.031 (2) | 0.042 (3) | 0.013 (2) | 0.025 (2) | 0.0030 (19) |
C9 | 0.034 (3) | 0.037 (3) | 0.046 (3) | 0.005 (2) | 0.004 (2) | 0.004 (2) |
C10 | 0.049 (3) | 0.031 (2) | 0.036 (2) | 0.016 (2) | 0.024 (2) | 0.0113 (18) |
C11 | 0.082 (4) | 0.039 (3) | 0.024 (2) | −0.005 (3) | 0.010 (2) | −0.013 (2) |
C12 | 0.029 (2) | 0.0188 (19) | 0.025 (2) | 0.0010 (16) | 0.0109 (16) | 0.0027 (15) |
C13 | 0.054 (3) | 0.024 (2) | 0.036 (2) | 0.003 (2) | 0.022 (2) | 0.0047 (19) |
C14 | 0.029 (2) | 0.031 (2) | 0.025 (2) | −0.0008 (17) | 0.0087 (17) | 0.0000 (16) |
C15 | 0.029 (2) | 0.018 (2) | 0.036 (2) | −0.0020 (16) | 0.0149 (18) | −0.0018 (16) |
C16 | 0.028 (2) | 0.041 (3) | 0.038 (3) | −0.013 (2) | 0.020 (2) | −0.011 (2) |
C17 | 0.029 (2) | 0.028 (2) | 0.048 (3) | −0.0010 (17) | 0.011 (2) | −0.0062 (19) |
C18 | 0.041 (3) | 0.044 (3) | 0.045 (3) | −0.003 (2) | 0.011 (2) | −0.021 (2) |
C19 | 0.070 (4) | 0.090 (5) | 0.053 (4) | −0.001 (4) | −0.002 (3) | −0.030 (3) |
C20 | 0.0209 (19) | 0.0201 (19) | 0.0187 (18) | −0.0027 (15) | 0.0120 (15) | −0.0032 (14) |
C21 | 0.027 (2) | 0.0168 (19) | 0.024 (2) | 0.0004 (16) | 0.0147 (16) | 0.0010 (14) |
C22 | 0.051 (3) | 0.016 (2) | 0.030 (2) | 0.0059 (18) | 0.021 (2) | 0.0001 (16) |
C23 | 0.062 (3) | 0.023 (2) | 0.022 (2) | 0.002 (2) | 0.016 (2) | −0.0038 (16) |
C24 | 0.046 (3) | 0.025 (2) | 0.0173 (19) | −0.0005 (18) | 0.0072 (18) | 0.0014 (15) |
C25 | 0.025 (2) | 0.0172 (18) | 0.0211 (18) | −0.0012 (15) | 0.0112 (15) | −0.0010 (14) |
C26 | 0.029 (2) | 0.022 (2) | 0.029 (2) | 0.0094 (16) | 0.0138 (17) | 0.0054 (16) |
C27 | 0.037 (3) | 0.037 (3) | 0.044 (3) | 0.004 (2) | −0.003 (2) | 0.003 (2) |
C28 | 0.043 (3) | 0.039 (3) | 0.039 (3) | 0.021 (2) | 0.025 (2) | 0.010 (2) |
C29 | 0.051 (3) | 0.027 (2) | 0.032 (2) | 0.016 (2) | 0.026 (2) | 0.0111 (17) |
C30 | 0.130 (6) | 0.030 (3) | 0.024 (2) | 0.012 (3) | 0.024 (3) | −0.0046 (19) |
C31 | 0.024 (2) | 0.0189 (18) | 0.0219 (19) | 0.0028 (15) | 0.0069 (15) | −0.0002 (14) |
C32 | 0.023 (2) | 0.035 (2) | 0.022 (2) | 0.0033 (17) | 0.0028 (16) | −0.0018 (16) |
C33 | 0.042 (2) | 0.023 (2) | 0.027 (2) | 0.0085 (18) | 0.0134 (18) | 0.0045 (16) |
C34 | 0.0227 (19) | 0.0155 (18) | 0.031 (2) | 0.0004 (15) | 0.0098 (16) | 0.0010 (16) |
C35 | 0.041 (3) | 0.066 (4) | 0.052 (3) | −0.032 (3) | 0.035 (3) | −0.029 (3) |
C36 | 0.045 (3) | 0.054 (3) | 0.056 (3) | −0.027 (2) | 0.024 (3) | −0.020 (3) |
C37 | 0.044 (3) | 0.062 (4) | 0.052 (3) | −0.012 (3) | −0.002 (3) | −0.006 (3) |
C38 | 0.063 (4) | 0.066 (4) | 0.051 (3) | −0.011 (3) | 0.006 (3) | −0.017 (3) |
C39 | 0.0141 (18) | 0.025 (2) | 0.0241 (19) | −0.0021 (15) | 0.0056 (14) | −0.0016 (15) |
C40 | 0.026 (2) | 0.021 (2) | 0.030 (2) | 0.0024 (16) | 0.0095 (17) | −0.0010 (16) |
C41 | 0.024 (2) | 0.024 (2) | 0.029 (2) | 0.0075 (16) | 0.0072 (17) | 0.0025 (16) |
C42 | 0.0191 (19) | 0.028 (2) | 0.0271 (19) | 0.0003 (16) | 0.0062 (15) | −0.0025 (17) |
C43 | 0.0200 (19) | 0.0192 (19) | 0.0217 (19) | −0.0047 (15) | 0.0077 (15) | −0.0024 (14) |
C44 | 0.0221 (19) | 0.0193 (19) | 0.0202 (18) | 0.0049 (15) | 0.0094 (15) | 0.0024 (15) |
C45 | 0.027 (2) | 0.018 (2) | 0.055 (3) | 0.0018 (17) | 0.008 (2) | 0.0003 (19) |
C46 | 0.051 (3) | 0.033 (3) | 0.060 (3) | −0.008 (2) | 0.001 (3) | 0.020 (2) |
C47 | 0.042 (3) | 0.027 (3) | 0.117 (6) | 0.006 (2) | 0.015 (3) | −0.015 (3) |
C48 | 0.044 (3) | 0.023 (2) | 0.060 (3) | −0.003 (2) | 0.007 (2) | −0.010 (2) |
C49 | 0.019 (2) | 0.039 (3) | 0.034 (2) | −0.0001 (18) | 0.0021 (17) | 0.0005 (19) |
C50 | 0.0214 (19) | 0.0189 (19) | 0.0226 (18) | 0.0039 (16) | 0.0071 (15) | 0.0043 (15) |
C51 | 0.032 (2) | 0.025 (2) | 0.032 (2) | 0.0078 (18) | 0.0136 (18) | 0.0057 (17) |
C52 | 0.035 (2) | 0.031 (2) | 0.021 (2) | 0.0040 (19) | 0.0018 (17) | 0.0049 (17) |
C53 | 0.034 (2) | 0.027 (2) | 0.032 (2) | 0.0023 (18) | 0.0156 (18) | 0.0067 (17) |
C54 | 0.038 (3) | 0.047 (3) | 0.025 (2) | 0.004 (2) | −0.0006 (19) | 0.0010 (19) |
C55 | 0.042 (3) | 0.047 (3) | 0.030 (2) | 0.007 (2) | 0.007 (2) | −0.0035 (19) |
C56 | 0.047 (3) | 0.048 (3) | 0.038 (3) | −0.002 (2) | 0.005 (2) | 0.000 (2) |
C57 | 0.046 (3) | 0.055 (3) | 0.046 (3) | −0.010 (2) | 0.005 (2) | −0.005 (2) |
C58 | 0.027 (2) | 0.0175 (18) | 0.0150 (17) | −0.0013 (15) | 0.0102 (15) | 0.0003 (13) |
C59 | 0.031 (2) | 0.0200 (18) | 0.0157 (17) | 0.0026 (16) | 0.0042 (15) | 0.0026 (14) |
C60 | 0.044 (3) | 0.0188 (19) | 0.0204 (19) | 0.0075 (17) | 0.0093 (17) | 0.0068 (15) |
C61 | 0.045 (3) | 0.0168 (19) | 0.0227 (19) | −0.0022 (17) | 0.0180 (18) | 0.0025 (15) |
C62 | 0.032 (2) | 0.024 (2) | 0.0214 (19) | −0.0072 (17) | 0.0134 (16) | −0.0032 (15) |
C63 | 0.0221 (19) | 0.0226 (19) | 0.0162 (17) | −0.0011 (15) | 0.0088 (15) | 0.0044 (14) |
C64 | 0.037 (2) | 0.027 (2) | 0.023 (2) | 0.0053 (18) | −0.0024 (17) | 0.0020 (16) |
C65 | 0.035 (3) | 0.042 (3) | 0.036 (2) | 0.010 (2) | −0.003 (2) | 0.003 (2) |
C66 | 0.059 (3) | 0.038 (3) | 0.022 (2) | 0.004 (2) | 0.002 (2) | 0.0037 (18) |
C67 | 0.041 (3) | 0.032 (2) | 0.027 (2) | −0.0028 (19) | −0.0050 (19) | −0.0018 (18) |
C68 | 0.058 (3) | 0.019 (2) | 0.039 (3) | −0.006 (2) | 0.019 (2) | 0.0007 (18) |
C69 | 0.020 (2) | 0.0219 (19) | 0.030 (2) | −0.0001 (15) | 0.0081 (16) | 0.0024 (16) |
C70 | 0.023 (2) | 0.039 (3) | 0.040 (2) | −0.0022 (19) | 0.0035 (18) | −0.006 (2) |
C71 | 0.025 (2) | 0.039 (3) | 0.047 (3) | 0.0076 (19) | 0.009 (2) | 0.025 (2) |
C72 | 0.028 (2) | 0.030 (2) | 0.043 (3) | −0.0013 (17) | 0.0116 (19) | −0.0093 (19) |
C73 | 0.043 (3) | 0.030 (2) | 0.048 (3) | 0.008 (2) | 0.018 (2) | −0.008 (2) |
C74 | 0.060 (3) | 0.039 (3) | 0.051 (3) | 0.001 (2) | 0.029 (3) | −0.012 (2) |
C75 | 0.057 (3) | 0.040 (3) | 0.043 (3) | −0.002 (2) | 0.018 (2) | −0.005 (2) |
C76 | 0.058 (3) | 0.048 (3) | 0.051 (3) | −0.006 (3) | 0.018 (3) | −0.014 (2) |
C77 | 0.0145 (18) | 0.024 (2) | 0.0245 (19) | 0.0021 (15) | 0.0069 (15) | 0.0001 (15) |
C78 | 0.025 (2) | 0.021 (2) | 0.031 (2) | 0.0015 (16) | 0.0118 (17) | 0.0057 (16) |
C79 | 0.022 (2) | 0.031 (2) | 0.033 (2) | 0.0104 (17) | 0.0074 (17) | 0.0088 (18) |
C80 | 0.0190 (19) | 0.032 (2) | 0.028 (2) | −0.0003 (17) | 0.0068 (15) | 0.0014 (17) |
C81 | 0.0199 (19) | 0.021 (2) | 0.0239 (19) | 0.0007 (15) | 0.0075 (15) | 0.0019 (15) |
C82 | 0.0183 (19) | 0.0207 (19) | 0.0194 (18) | 0.0006 (15) | 0.0079 (15) | 0.0006 (14) |
C83 | 0.031 (2) | 0.021 (2) | 0.052 (3) | 0.0041 (18) | 0.020 (2) | 0.0058 (19) |
C84 | 0.037 (3) | 0.038 (3) | 0.051 (3) | 0.004 (2) | 0.011 (2) | 0.022 (2) |
C85 | 0.052 (3) | 0.023 (3) | 0.105 (5) | 0.004 (2) | 0.043 (3) | −0.003 (3) |
C86 | 0.047 (3) | 0.023 (2) | 0.044 (3) | −0.005 (2) | 0.015 (2) | −0.0057 (19) |
C87 | 0.022 (2) | 0.043 (3) | 0.042 (3) | 0.0004 (19) | 0.0021 (19) | 0.002 (2) |
C88 | 0.0224 (19) | 0.023 (2) | 0.0211 (18) | 0.0043 (16) | 0.0073 (15) | 0.0043 (15) |
C89 | 0.037 (2) | 0.024 (2) | 0.026 (2) | 0.0030 (18) | 0.0034 (18) | 0.0048 (16) |
C90 | 0.034 (2) | 0.030 (2) | 0.031 (2) | 0.0128 (19) | 0.0126 (19) | 0.0008 (18) |
C91 | 0.036 (2) | 0.024 (2) | 0.032 (2) | 0.0011 (18) | 0.0115 (18) | 0.0091 (17) |
C92 | 0.038 (3) | 0.052 (3) | 0.029 (2) | −0.013 (2) | 0.0128 (19) | −0.003 (2) |
C93 | 0.052 (3) | 0.064 (4) | 0.032 (3) | −0.014 (3) | −0.007 (2) | 0.012 (2) |
C94 | 0.043 (3) | 0.064 (4) | 0.037 (3) | −0.019 (3) | −0.002 (2) | 0.000 (2) |
C95 | 0.110 (6) | 0.062 (4) | 0.091 (5) | −0.035 (4) | 0.067 (5) | −0.027 (4) |
C96 | 0.0194 (18) | 0.0132 (17) | 0.0153 (16) | 0.0018 (13) | 0.0067 (14) | 0.0011 (13) |
C97 | 0.0183 (18) | 0.0215 (19) | 0.0163 (17) | 0.0005 (15) | 0.0065 (14) | 0.0000 (14) |
C98 | 0.0198 (19) | 0.027 (2) | 0.0208 (19) | −0.0055 (15) | 0.0053 (15) | −0.0018 (15) |
C99 | 0.027 (2) | 0.0192 (19) | 0.026 (2) | −0.0033 (15) | 0.0131 (16) | −0.0014 (15) |
C100 | 0.030 (2) | 0.0176 (18) | 0.0199 (18) | 0.0046 (15) | 0.0090 (16) | 0.0042 (14) |
C101 | 0.0231 (19) | 0.0189 (18) | 0.0155 (17) | 0.0027 (15) | 0.0035 (14) | −0.0005 (14) |
C102 | 0.0153 (18) | 0.031 (2) | 0.028 (2) | 0.0014 (16) | −0.0011 (16) | 0.0063 (17) |
C103 | 0.043 (3) | 0.067 (4) | 0.025 (3) | 0.018 (3) | 0.001 (2) | 0.010 (3) |
C104 | 0.025 (3) | 0.028 (3) | 0.070 (4) | 0.005 (2) | −0.013 (2) | 0.014 (2) |
C105 | 0.021 (2) | 0.041 (3) | 0.054 (4) | 0.006 (2) | 0.010 (2) | 0.006 (3) |
C153 | 0.043 (3) | 0.067 (4) | 0.025 (3) | 0.018 (3) | 0.001 (2) | 0.010 (3) |
C154 | 0.025 (3) | 0.028 (3) | 0.070 (4) | 0.005 (2) | −0.013 (2) | 0.014 (2) |
C155 | 0.021 (2) | 0.041 (3) | 0.054 (4) | 0.006 (2) | 0.010 (2) | 0.006 (3) |
C106 | 0.038 (3) | 0.021 (2) | 0.039 (2) | −0.0079 (18) | 0.012 (2) | −0.0010 (17) |
C107 | 0.026 (2) | 0.0194 (18) | 0.0209 (19) | 0.0037 (15) | −0.0032 (15) | −0.0007 (14) |
C108 | 0.026 (2) | 0.034 (2) | 0.029 (2) | 0.0075 (18) | −0.0009 (17) | 0.0006 (17) |
C109 | 0.045 (3) | 0.024 (2) | 0.028 (2) | 0.0008 (19) | −0.0104 (19) | −0.0058 (17) |
C110 | 0.040 (3) | 0.036 (2) | 0.022 (2) | 0.0072 (19) | 0.0010 (18) | 0.0004 (17) |
C111 | 0.075 (4) | 0.037 (3) | 0.072 (4) | −0.015 (3) | 0.060 (3) | −0.018 (3) |
C112 | 0.081 (4) | 0.043 (3) | 0.054 (3) | 0.003 (3) | 0.039 (3) | −0.009 (2) |
C113 | 0.072 (4) | 0.043 (3) | 0.051 (3) | −0.005 (3) | 0.028 (3) | −0.006 (2) |
C114 | 0.095 (5) | 0.050 (4) | 0.089 (5) | −0.023 (4) | 0.025 (4) | −0.022 (3) |
C115 | 0.084 (5) | 0.086 (5) | 0.054 (4) | 0.000 (4) | 0.002 (3) | 0.006 (3) |
C116 | 0.048 (3) | 0.056 (3) | 0.053 (3) | −0.002 (3) | 0.007 (2) | −0.005 (3) |
C117 | 0.052 (4) | 0.113 (6) | 0.052 (4) | 0.025 (4) | 0.024 (3) | 0.019 (4) |
C118 | 0.057 (3) | 0.056 (3) | 0.054 (3) | 0.007 (3) | 0.009 (3) | −0.006 (3) |
C119 | 0.077 (5) | 0.102 (6) | 0.066 (4) | 0.035 (4) | 0.033 (4) | 0.009 (4) |
C120 | 0.115 (6) | 0.045 (4) | 0.108 (6) | 0.025 (4) | 0.060 (5) | 0.004 (4) |
C121 | 0.069 (4) | 0.040 (3) | 0.093 (5) | 0.010 (3) | 0.041 (4) | 0.000 (3) |
C122 | 0.296 (15) | 0.085 (7) | 0.157 (10) | −0.101 (9) | 0.102 (10) | −0.050 (7) |
C123 | 0.135 (9) | 0.142 (9) | 0.128 (8) | −0.085 (8) | 0.067 (7) | −0.025 (7) |
C124 | 0.154 (10) | 0.127 (9) | 0.067 (5) | −0.071 (8) | 0.031 (6) | −0.008 (5) |
C125 | 0.069 (5) | 0.170 (10) | 0.077 (5) | −0.028 (6) | 0.023 (4) | 0.029 (6) |
C126 | 0.071 (5) | 0.109 (6) | 0.039 (3) | 0.004 (4) | 0.003 (3) | −0.010 (3) |
C127 | 0.065 (4) | 0.123 (7) | 0.051 (4) | 0.025 (5) | 0.001 (3) | 0.012 (4) |
C128 | 0.061 (4) | 0.071 (5) | 0.091 (5) | 0.012 (4) | −0.005 (4) | −0.014 (4) |
Cr1—Cr2 | 2.9058 (7) | C58—C63 | 1.414 (5) |
Cr1—O1 | 1.947 (3) | C59—C60 | 1.406 (5) |
Cr1—O2 | 1.959 (3) | C59—C64 | 1.553 (5) |
Cr1—O5 | 1.982 (3) | C60—C61 | 1.358 (6) |
Cr1—O9 | 1.988 (2) | C60—H60A | 0.9500 |
Cr1—O13 | 1.973 (3) | C61—C62 | 1.393 (6) |
Cr1—O17 | 1.967 (3) | C61—C68 | 1.515 (5) |
Cr2—O1 | 1.941 (3) | C62—C63 | 1.398 (6) |
Cr2—O2 | 1.960 (3) | C62—H62A | 0.9500 |
Cr2—O6 | 1.991 (3) | C63—C69 | 1.541 (5) |
Cr2—O10 | 1.976 (3) | C64—C65 | 1.519 (6) |
Cr2—O21 | 1.956 (3) | C64—C67 | 1.536 (6) |
Cr2—O25 | 1.970 (3) | C64—C66 | 1.555 (6) |
P1—O6 | 1.508 (3) | C65—H65A | 0.9800 |
P1—O5 | 1.514 (3) | C65—H65B | 0.9800 |
P1—O4 | 1.563 (3) | C65—H65C | 0.9800 |
P1—O3 | 1.589 (3) | C66—H66A | 0.9800 |
P2—O10 | 1.506 (3) | C66—H66B | 0.9800 |
P2—O9 | 1.515 (3) | C66—H66C | 0.9800 |
P2—O8 | 1.564 (3) | C67—H67A | 0.9800 |
P2—O7 | 1.579 (3) | C67—H67B | 0.9800 |
P3—O13 | 1.483 (3) | C67—H67C | 0.9800 |
P3—O14 | 1.501 (3) | C68—H68A | 0.9800 |
P3—O12 | 1.570 (3) | C68—H68B | 0.9800 |
P3—O11 | 1.587 (3) | C68—H68C | 0.9800 |
P4—O17 | 1.485 (3) | C69—C70 | 1.530 (6) |
P4—O18 | 1.506 (3) | C69—C71 | 1.539 (6) |
P4—O16 | 1.570 (3) | C69—C72 | 1.542 (6) |
P4—O15 | 1.594 (3) | C70—H70A | 0.9800 |
P5—O21 | 1.490 (3) | C70—H70B | 0.9800 |
P5—O22 | 1.502 (3) | C70—H70C | 0.9800 |
P5—O20 | 1.568 (3) | C71—H71A | 0.9800 |
P5—O19 | 1.576 (3) | C71—H71B | 0.9800 |
P6—O25 | 1.477 (3) | C71—H71C | 0.9800 |
P6—O26 | 1.507 (3) | C72—H72A | 0.9800 |
P6—O24 | 1.566 (3) | C72—H72B | 0.9800 |
P6—O23 | 1.579 (3) | C72—H72C | 0.9800 |
O1—H1 | 0.67 (4) | C73—C74 | 1.530 (7) |
O2—H2 | 0.76 (5) | C73—H73A | 0.9900 |
O3—C1 | 1.417 (4) | C73—H73B | 0.9900 |
O4—C16 | 1.462 (5) | C74—C75 | 1.488 (8) |
O7—C20 | 1.407 (4) | C74—H74A | 0.9900 |
O8—C35 | 1.445 (5) | C74—H74B | 0.9900 |
O11—C39 | 1.421 (4) | C75—C76 | 1.520 (7) |
O12—C54 | 1.453 (5) | C75—H75A | 0.9900 |
O15—C58 | 1.415 (4) | C75—H75B | 0.9900 |
O16—C73 | 1.461 (5) | C76—H76A | 0.9800 |
O18—H18 | 0.77 (7) | C76—H76B | 0.9800 |
O19—C77 | 1.409 (5) | C76—H76C | 0.9800 |
O20—C92 | 1.439 (5) | C77—C78 | 1.404 (5) |
O22—H22 | 1.07 (7) | C77—C82 | 1.412 (6) |
O23—C96 | 1.418 (4) | C78—C79 | 1.397 (6) |
O24—C111 | 1.448 (5) | C78—C83 | 1.550 (6) |
O26—H22 | 1.33 (7) | C79—C80 | 1.376 (6) |
C1—C6 | 1.391 (5) | C79—H79A | 0.9500 |
C1—C2 | 1.409 (6) | C80—C81 | 1.394 (6) |
C2—C3 | 1.390 (5) | C80—C87 | 1.512 (6) |
C2—C7 | 1.550 (6) | C81—C82 | 1.393 (5) |
C3—C4 | 1.385 (6) | C81—H81A | 0.9500 |
C3—H3A | 0.9500 | C82—C88 | 1.553 (5) |
C4—C5 | 1.378 (6) | C83—C84 | 1.526 (6) |
C4—C11 | 1.524 (6) | C83—C85 | 1.534 (7) |
C5—C6 | 1.397 (5) | C83—C86 | 1.538 (7) |
C5—H5A | 0.9500 | C84—H84A | 0.9800 |
C6—C12 | 1.560 (5) | C84—H84B | 0.9800 |
C7—C8 | 1.532 (6) | C84—H84C | 0.9800 |
C7—C10 | 1.533 (6) | C85—H85A | 0.9800 |
C7—C9 | 1.537 (6) | C85—H85B | 0.9800 |
C8—H8A | 0.9800 | C85—H85C | 0.9800 |
C8—H8B | 0.9800 | C86—H86A | 0.9800 |
C8—H8C | 0.9800 | C86—H86B | 0.9800 |
C9—H9A | 0.9800 | C86—H86C | 0.9800 |
C9—H9B | 0.9800 | C87—H87A | 0.9800 |
C9—H9C | 0.9800 | C87—H87B | 0.9800 |
C10—H10A | 0.9800 | C87—H87C | 0.9800 |
C10—H10B | 0.9800 | C88—C90 | 1.533 (6) |
C10—H10C | 0.9800 | C88—C89 | 1.541 (5) |
C11—H11A | 0.9800 | C88—C91 | 1.544 (6) |
C11—H11B | 0.9800 | C89—H89A | 0.9800 |
C11—H11C | 0.9800 | C89—H89B | 0.9800 |
C12—C15 | 1.528 (6) | C89—H89C | 0.9800 |
C12—C14 | 1.532 (6) | C90—H90A | 0.9800 |
C12—C13 | 1.544 (6) | C90—H90B | 0.9800 |
C13—H13A | 0.9800 | C90—H90C | 0.9800 |
C13—H13B | 0.9800 | C91—H91A | 0.9800 |
C13—H13C | 0.9800 | C91—H91B | 0.9800 |
C14—H14A | 0.9800 | C91—H91C | 0.9800 |
C14—H14B | 0.9800 | C92—C93 | 1.507 (6) |
C14—H14C | 0.9800 | C92—H92A | 0.9900 |
C15—H15A | 0.9800 | C92—H92B | 0.9900 |
C15—H15B | 0.9800 | C93—C94 | 1.515 (7) |
C15—H15C | 0.9800 | C93—H93A | 0.9900 |
C16—C17 | 1.493 (6) | C93—H93B | 0.9900 |
C16—H16A | 0.9900 | C94—C95 | 1.495 (9) |
C16—H16B | 0.9900 | C94—H94A | 0.9900 |
C17—C18 | 1.507 (6) | C94—H94B | 0.9900 |
C17—H17A | 0.9900 | C95—H95A | 0.9800 |
C17—H17B | 0.9900 | C95—H95B | 0.9800 |
C18—C19 | 1.518 (7) | C95—H95C | 0.9800 |
C18—H18A | 0.9900 | C96—C101 | 1.402 (5) |
C18—H18B | 0.9900 | C96—C97 | 1.406 (5) |
C19—H19A | 0.9800 | C97—C98 | 1.390 (6) |
C19—H19B | 0.9800 | C97—C102 | 1.549 (5) |
C19—H19C | 0.9800 | C98—C99 | 1.376 (6) |
C20—C25 | 1.407 (5) | C98—H98A | 0.9500 |
C20—C21 | 1.418 (6) | C99—C100 | 1.374 (5) |
C21—C22 | 1.395 (6) | C99—C106 | 1.518 (5) |
C21—C26 | 1.547 (5) | C100—C101 | 1.395 (5) |
C22—C23 | 1.386 (6) | C100—H10D | 0.9500 |
C22—H22A | 0.9500 | C101—C107 | 1.548 (5) |
C23—C24 | 1.369 (6) | C102—C153 | 1.39 (5) |
C23—C30 | 1.511 (6) | C102—C104 | 1.516 (7) |
C24—C25 | 1.401 (5) | C102—C105 | 1.519 (6) |
C24—H24A | 0.9500 | C102—C103 | 1.556 (7) |
C25—C31 | 1.545 (5) | C102—C155 | 1.59 (5) |
C26—C29 | 1.527 (6) | C102—C154 | 1.65 (5) |
C26—C27 | 1.536 (6) | C103—H10E | 0.9800 |
C26—C28 | 1.548 (6) | C103—H10F | 0.9800 |
C27—H27A | 0.9800 | C103—H10G | 0.9800 |
C27—H27B | 0.9800 | C104—H10H | 0.9800 |
C27—H27C | 0.9800 | C104—H10I | 0.9800 |
C28—H28A | 0.9800 | C104—H10J | 0.9800 |
C28—H28B | 0.9800 | C105—H10K | 0.9800 |
C28—H28C | 0.9800 | C105—H10L | 0.9800 |
C29—H29A | 0.9800 | C105—H10M | 0.9800 |
C29—H29B | 0.9800 | C153—H53E | 0.9800 |
C29—H29C | 0.9800 | C153—H53F | 0.9800 |
C30—H30A | 0.9800 | C153—H53G | 0.9800 |
C30—H30B | 0.9800 | C154—H54E | 0.9800 |
C30—H30C | 0.9800 | C154—H54F | 0.9800 |
C31—C34 | 1.531 (5) | C154—H54G | 0.9800 |
C31—C32 | 1.538 (6) | C155—H55E | 0.9800 |
C31—C33 | 1.546 (5) | C155—H55F | 0.9800 |
C32—H32A | 0.9800 | C155—H55G | 0.9800 |
C32—H32B | 0.9800 | C106—H10N | 0.9800 |
C32—H32C | 0.9800 | C106—H10O | 0.9800 |
C33—H33A | 0.9800 | C106—H10P | 0.9800 |
C33—H33B | 0.9800 | C107—C108 | 1.526 (6) |
C33—H33C | 0.9800 | C107—C109 | 1.536 (6) |
C34—H34A | 0.9800 | C107—C110 | 1.540 (6) |
C34—H34B | 0.9800 | C108—H10Q | 0.9800 |
C34—H34C | 0.9800 | C108—H10R | 0.9800 |
C35—C36 | 1.495 (7) | C108—H10S | 0.9800 |
C35—H35A | 0.9900 | C109—H10T | 0.9800 |
C35—H35B | 0.9900 | C109—H10U | 0.9800 |
C36—C37 | 1.487 (8) | C109—H10V | 0.9800 |
C36—H36A | 0.9900 | C110—H11D | 0.9800 |
C36—H36B | 0.9900 | C110—H11E | 0.9800 |
C37—C38 | 1.514 (7) | C110—H11F | 0.9800 |
C37—H37A | 0.9900 | C111—C112 | 1.540 (7) |
C37—H37B | 0.9900 | C111—H11G | 0.9900 |
C38—H38A | 0.9800 | C111—H11H | 0.9900 |
C38—H38B | 0.9800 | C112—C113 | 1.454 (8) |
C38—H38C | 0.9800 | C112—H11I | 0.9900 |
C39—C40 | 1.396 (6) | C112—H11J | 0.9900 |
C39—C44 | 1.410 (5) | C113—C114 | 1.520 (8) |
C40—C41 | 1.392 (6) | C113—H11K | 0.9900 |
C40—C45 | 1.555 (6) | C113—H11L | 0.9900 |
C41—C42 | 1.384 (6) | C114—H11M | 0.9800 |
C41—H41A | 0.9500 | C114—H11N | 0.9800 |
C42—C43 | 1.382 (6) | C114—H11O | 0.9800 |
C42—C49 | 1.510 (5) | C115—C116 | 1.467 (9) |
C43—C44 | 1.393 (5) | C115—H15D | 0.9800 |
C43—H43A | 0.9500 | C115—H15E | 0.9800 |
C44—C50 | 1.559 (5) | C115—H15F | 0.9800 |
C45—C46 | 1.520 (7) | C116—C117 | 1.507 (9) |
C45—C48 | 1.532 (6) | C116—H16D | 0.9900 |
C45—C47 | 1.555 (7) | C116—H16E | 0.9900 |
C46—H46A | 0.9800 | C117—C118 | 1.514 (9) |
C46—H46B | 0.9800 | C117—H17D | 0.9900 |
C46—H46C | 0.9800 | C117—H17E | 0.9900 |
C47—H47A | 0.9800 | C118—C119 | 1.509 (9) |
C47—H47B | 0.9800 | C118—H18D | 0.9900 |
C47—H47C | 0.9800 | C118—H18E | 0.9900 |
C48—H48A | 0.9800 | C119—C120 | 1.548 (11) |
C48—H48B | 0.9800 | C119—H19D | 0.9900 |
C48—H48C | 0.9800 | C119—H19E | 0.9900 |
C49—H49A | 0.9800 | C120—C121 | 1.507 (9) |
C49—H49B | 0.9800 | C120—H20D | 0.9900 |
C49—H49C | 0.9800 | C120—H20E | 0.9900 |
C50—C51 | 1.530 (6) | C121—H21D | 0.9800 |
C50—C53 | 1.534 (6) | C121—H21E | 0.9800 |
C50—C52 | 1.543 (5) | C121—H21F | 0.9800 |
C51—H51A | 0.9800 | C122—C123 | 1.501 (14) |
C51—H51B | 0.9800 | C122—H22D | 0.9800 |
C51—H51C | 0.9800 | C122—H22E | 0.9800 |
C52—H52A | 0.9800 | C122—H22F | 0.9800 |
C52—H52B | 0.9800 | C123—C124 | 1.474 (15) |
C52—H52C | 0.9800 | C123—H23D | 0.9900 |
C53—H53A | 0.9800 | C123—H23E | 0.9900 |
C53—H53B | 0.9800 | C124—C125 | 1.512 (14) |
C53—H53C | 0.9800 | C124—H24D | 0.9900 |
C54—C55 | 1.510 (6) | C124—H24E | 0.9900 |
C54—H54A | 0.9900 | C125—C126 | 1.507 (11) |
C54—H54B | 0.9900 | C125—H25D | 0.9900 |
C55—C56 | 1.514 (6) | C125—H25E | 0.9900 |
C55—H55A | 0.9900 | C126—C127 | 1.481 (11) |
C55—H55B | 0.9900 | C126—H26D | 0.9900 |
C56—C57 | 1.532 (7) | C126—H26E | 0.9900 |
C56—H56A | 0.9900 | C127—C128 | 1.410 (11) |
C56—H56B | 0.9900 | C127—H27D | 0.9900 |
C57—H57A | 0.9800 | C127—H27E | 0.9900 |
C57—H57B | 0.9800 | C128—H28D | 0.9800 |
C57—H57C | 0.9800 | C128—H28E | 0.9800 |
C58—C59 | 1.394 (5) | C128—H28F | 0.9800 |
O1—Cr1—O2 | 83.73 (11) | C59—C58—O15 | 119.9 (3) |
O1—Cr1—O17 | 89.99 (12) | C63—C58—O15 | 116.7 (3) |
O2—Cr1—O17 | 172.26 (12) | C58—C59—C60 | 115.1 (4) |
O1—Cr1—O13 | 175.70 (12) | C58—C59—C64 | 127.2 (3) |
O2—Cr1—O13 | 92.24 (11) | C60—C59—C64 | 117.4 (3) |
O17—Cr1—O13 | 94.14 (12) | C61—C60—C59 | 123.5 (4) |
O1—Cr1—O5 | 88.16 (11) | C61—C60—H60A | 118.2 |
O2—Cr1—O5 | 83.31 (11) | C59—C60—H60A | 118.2 |
O17—Cr1—O5 | 91.99 (12) | C60—C61—C62 | 118.3 (4) |
O13—Cr1—O5 | 92.86 (11) | C60—C61—C68 | 121.7 (4) |
O1—Cr1—O9 | 85.29 (11) | C62—C61—C68 | 119.8 (4) |
O2—Cr1—O9 | 88.05 (11) | C61—C62—C63 | 122.3 (4) |
O17—Cr1—O9 | 95.97 (11) | C61—C62—H62A | 118.8 |
O13—Cr1—O9 | 93.11 (11) | C63—C62—H62A | 118.8 |
O5—Cr1—O9 | 169.68 (11) | C62—C63—C58 | 115.5 (4) |
O1—Cr1—Cr2 | 41.56 (8) | C62—C63—C69 | 120.7 (4) |
O2—Cr1—Cr2 | 42.17 (8) | C58—C63—C69 | 123.1 (3) |
O17—Cr1—Cr2 | 131.40 (8) | C65—C64—C67 | 110.0 (4) |
O13—Cr1—Cr2 | 134.39 (9) | C65—C64—C59 | 111.0 (3) |
O5—Cr1—Cr2 | 84.33 (8) | C67—C64—C59 | 114.9 (3) |
O9—Cr1—Cr2 | 85.48 (7) | C65—C64—C66 | 109.0 (4) |
O1—Cr2—O21 | 90.95 (12) | C67—C64—C66 | 105.6 (4) |
O1—Cr2—O2 | 83.87 (11) | C59—C64—C66 | 106.0 (4) |
O21—Cr2—O2 | 174.80 (12) | C64—C65—H65A | 109.5 |
O1—Cr2—O25 | 174.49 (12) | C64—C65—H65B | 109.5 |
O21—Cr2—O25 | 93.31 (12) | H65A—C65—H65B | 109.5 |
O2—Cr2—O25 | 91.88 (11) | C64—C65—H65C | 109.5 |
O1—Cr2—O10 | 84.44 (11) | H65A—C65—H65C | 109.5 |
O21—Cr2—O10 | 93.04 (11) | H65B—C65—H65C | 109.5 |
O2—Cr2—O10 | 86.81 (11) | C64—C66—H66A | 109.5 |
O25—Cr2—O10 | 91.84 (12) | C64—C66—H66B | 109.5 |
O1—Cr2—O6 | 87.17 (11) | H66A—C66—H66B | 109.5 |
O21—Cr2—O6 | 93.58 (11) | C64—C66—H66C | 109.5 |
O2—Cr2—O6 | 85.85 (11) | H66A—C66—H66C | 109.5 |
O25—Cr2—O6 | 96.05 (12) | H66B—C66—H66C | 109.5 |
O10—Cr2—O6 | 169.39 (11) | C64—C67—H67A | 109.5 |
O1—Cr2—Cr1 | 41.72 (8) | C64—C67—H67B | 109.5 |
O21—Cr2—Cr1 | 132.67 (9) | H67A—C67—H67B | 109.5 |
O2—Cr2—Cr1 | 42.15 (8) | C64—C67—H67C | 109.5 |
O25—Cr2—Cr1 | 133.93 (8) | H67A—C67—H67C | 109.5 |
O10—Cr2—Cr1 | 84.07 (7) | H67B—C67—H67C | 109.5 |
O6—Cr2—Cr1 | 85.35 (8) | C61—C68—H68A | 109.5 |
O6—P1—O5 | 115.07 (15) | C61—C68—H68B | 109.5 |
O6—P1—O4 | 111.83 (16) | H68A—C68—H68B | 109.5 |
O5—P1—O4 | 111.06 (16) | C61—C68—H68C | 109.5 |
O6—P1—O3 | 106.15 (15) | H68A—C68—H68C | 109.5 |
O5—P1—O3 | 109.43 (15) | H68B—C68—H68C | 109.5 |
O4—P1—O3 | 102.37 (15) | C70—C69—C71 | 106.7 (4) |
O10—P2—O9 | 114.81 (14) | C70—C69—C63 | 111.2 (3) |
O10—P2—O8 | 110.90 (15) | C71—C69—C63 | 116.2 (3) |
O9—P2—O8 | 112.67 (15) | C70—C69—C72 | 107.0 (3) |
O10—P2—O7 | 109.38 (15) | C71—C69—C72 | 108.5 (4) |
O9—P2—O7 | 106.20 (14) | C63—C69—C72 | 106.9 (3) |
O8—P2—O7 | 101.92 (14) | C69—C70—H70A | 109.5 |
O13—P3—O14 | 117.49 (17) | C69—C70—H70B | 109.5 |
O13—P3—O12 | 108.50 (16) | H70A—C70—H70B | 109.5 |
O14—P3—O12 | 107.59 (17) | C69—C70—H70C | 109.5 |
O13—P3—O11 | 104.93 (15) | H70A—C70—H70C | 109.5 |
O14—P3—O11 | 110.62 (17) | H70B—C70—H70C | 109.5 |
O12—P3—O11 | 107.28 (16) | C69—C71—H71A | 109.5 |
O17—P4—O18 | 116.17 (17) | C69—C71—H71B | 109.5 |
O17—P4—O16 | 111.41 (16) | H71A—C71—H71B | 109.5 |
O18—P4—O16 | 107.25 (18) | C69—C71—H71C | 109.5 |
O17—P4—O15 | 104.02 (15) | H71A—C71—H71C | 109.5 |
O18—P4—O15 | 111.24 (16) | H71B—C71—H71C | 109.5 |
O16—P4—O15 | 106.36 (15) | C69—C72—H72A | 109.5 |
O21—P5—O22 | 116.64 (17) | C69—C72—H72B | 109.5 |
O21—P5—O20 | 111.34 (17) | H72A—C72—H72B | 109.5 |
O22—P5—O20 | 107.63 (17) | C69—C72—H72C | 109.5 |
O21—P5—O19 | 105.79 (15) | H72A—C72—H72C | 109.5 |
O22—P5—O19 | 111.48 (17) | H72B—C72—H72C | 109.5 |
O20—P5—O19 | 103.16 (16) | O16—C73—C74 | 108.4 (4) |
O25—P6—O26 | 114.89 (17) | O16—C73—H73A | 110.0 |
O25—P6—O24 | 112.58 (17) | C74—C73—H73A | 110.0 |
O26—P6—O24 | 108.30 (19) | O16—C73—H73B | 110.0 |
O25—P6—O23 | 107.32 (15) | C74—C73—H73B | 110.0 |
O26—P6—O23 | 110.38 (16) | H73A—C73—H73B | 108.4 |
O24—P6—O23 | 102.69 (15) | C75—C74—C73 | 115.6 (4) |
Cr2—O1—Cr1 | 96.72 (12) | C75—C74—H74A | 108.4 |
Cr2—O1—H1 | 115 (4) | C73—C74—H74A | 108.4 |
Cr1—O1—H1 | 117 (4) | C75—C74—H74B | 108.4 |
Cr1—O2—Cr2 | 95.68 (12) | C73—C74—H74B | 108.4 |
Cr1—O2—H2 | 112 (4) | H74A—C74—H74B | 107.5 |
Cr2—O2—H2 | 114 (3) | C74—C75—C76 | 113.6 (4) |
C1—O3—P1 | 124.5 (2) | C74—C75—H75A | 108.9 |
C16—O4—P1 | 122.6 (3) | C76—C75—H75A | 108.9 |
P1—O5—Cr1 | 127.51 (15) | C74—C75—H75B | 108.9 |
P1—O6—Cr2 | 125.63 (16) | C76—C75—H75B | 108.9 |
C20—O7—P2 | 129.0 (2) | H75A—C75—H75B | 107.7 |
C35—O8—P2 | 122.7 (3) | C75—C76—H76A | 109.5 |
P2—O9—Cr1 | 125.22 (15) | C75—C76—H76B | 109.5 |
P2—O10—Cr2 | 127.46 (15) | H76A—C76—H76B | 109.5 |
C39—O11—P3 | 126.1 (2) | C75—C76—H76C | 109.5 |
C54—O12—P3 | 125.2 (3) | H76A—C76—H76C | 109.5 |
P3—O13—Cr1 | 153.23 (19) | H76B—C76—H76C | 109.5 |
C58—O15—P4 | 119.6 (2) | C78—C77—O19 | 119.5 (3) |
C73—O16—P4 | 122.0 (3) | C78—C77—C82 | 122.8 (4) |
P4—O17—Cr1 | 153.84 (19) | O19—C77—C82 | 117.8 (3) |
P4—O18—H18 | 117 (5) | C79—C78—C77 | 115.6 (4) |
C77—O19—P5 | 124.6 (2) | C79—C78—C83 | 117.6 (4) |
C92—O20—P5 | 123.4 (3) | C77—C78—C83 | 126.8 (4) |
P5—O21—Cr2 | 152.43 (19) | C80—C79—C78 | 123.6 (4) |
P5—O22—H22 | 132 (3) | C80—C79—H79A | 118.2 |
C96—O23—P6 | 121.4 (2) | C78—C79—H79A | 118.2 |
C111—O24—P6 | 120.5 (3) | C79—C80—C81 | 117.9 (4) |
P6—O25—Cr2 | 162.66 (19) | C79—C80—C87 | 121.3 (4) |
P6—O26—H22 | 120 (3) | C81—C80—C87 | 120.8 (4) |
C6—C1—C2 | 122.9 (3) | C82—C81—C80 | 122.4 (4) |
C6—C1—O3 | 120.8 (3) | C82—C81—H81A | 118.8 |
C2—C1—O3 | 116.3 (3) | C80—C81—H81A | 118.8 |
C3—C2—C1 | 116.0 (4) | C81—C82—C77 | 116.3 (3) |
C3—C2—C7 | 120.0 (4) | C81—C82—C88 | 119.0 (3) |
C1—C2—C7 | 123.9 (3) | C77—C82—C88 | 124.7 (3) |
C4—C3—C2 | 122.7 (4) | C84—C83—C85 | 108.1 (4) |
C4—C3—H3A | 118.7 | C84—C83—C86 | 110.1 (4) |
C2—C3—H3A | 118.7 | C85—C83—C86 | 105.9 (4) |
C5—C4—C3 | 118.1 (4) | C84—C83—C78 | 109.7 (4) |
C5—C4—C11 | 121.0 (4) | C85—C83—C78 | 108.8 (4) |
C3—C4—C11 | 120.8 (4) | C86—C83—C78 | 114.1 (4) |
C4—C5—C6 | 122.6 (4) | C83—C84—H84A | 109.5 |
C4—C5—H5A | 118.7 | C83—C84—H84B | 109.5 |
C6—C5—H5A | 118.7 | H84A—C84—H84B | 109.5 |
C1—C6—C5 | 116.1 (4) | C83—C84—H84C | 109.5 |
C1—C6—C12 | 127.1 (3) | H84A—C84—H84C | 109.5 |
C5—C6—C12 | 116.7 (3) | H84B—C84—H84C | 109.5 |
C8—C7—C10 | 106.9 (4) | C83—C85—H85A | 109.5 |
C8—C7—C9 | 107.2 (4) | C83—C85—H85B | 109.5 |
C10—C7—C9 | 110.0 (4) | H85A—C85—H85B | 109.5 |
C8—C7—C2 | 111.1 (3) | C83—C85—H85C | 109.5 |
C10—C7—C2 | 111.4 (4) | H85A—C85—H85C | 109.5 |
C9—C7—C2 | 110.1 (3) | H85B—C85—H85C | 109.5 |
C7—C8—H8A | 109.5 | C83—C86—H86A | 109.5 |
C7—C8—H8B | 109.5 | C83—C86—H86B | 109.5 |
H8A—C8—H8B | 109.5 | H86A—C86—H86B | 109.5 |
C7—C8—H8C | 109.5 | C83—C86—H86C | 109.5 |
H8A—C8—H8C | 109.5 | H86A—C86—H86C | 109.5 |
H8B—C8—H8C | 109.5 | H86B—C86—H86C | 109.5 |
C7—C9—H9A | 109.5 | C80—C87—H87A | 109.5 |
C7—C9—H9B | 109.5 | C80—C87—H87B | 109.5 |
H9A—C9—H9B | 109.5 | H87A—C87—H87B | 109.5 |
C7—C9—H9C | 109.5 | C80—C87—H87C | 109.5 |
H9A—C9—H9C | 109.5 | H87A—C87—H87C | 109.5 |
H9B—C9—H9C | 109.5 | H87B—C87—H87C | 109.5 |
C7—C10—H10A | 109.5 | C90—C88—C89 | 110.2 (3) |
C7—C10—H10B | 109.5 | C90—C88—C91 | 107.6 (4) |
H10A—C10—H10B | 109.5 | C89—C88—C91 | 106.0 (3) |
C7—C10—H10C | 109.5 | C90—C88—C82 | 111.3 (3) |
H10A—C10—H10C | 109.5 | C89—C88—C82 | 111.4 (3) |
H10B—C10—H10C | 109.5 | C91—C88—C82 | 110.1 (3) |
C4—C11—H11A | 109.5 | C88—C89—H89A | 109.5 |
C4—C11—H11B | 109.5 | C88—C89—H89B | 109.5 |
H11A—C11—H11B | 109.5 | H89A—C89—H89B | 109.5 |
C4—C11—H11C | 109.5 | C88—C89—H89C | 109.5 |
H11A—C11—H11C | 109.5 | H89A—C89—H89C | 109.5 |
H11B—C11—H11C | 109.5 | H89B—C89—H89C | 109.5 |
C15—C12—C14 | 110.4 (3) | C88—C90—H90A | 109.5 |
C15—C12—C13 | 105.2 (3) | C88—C90—H90B | 109.5 |
C14—C12—C13 | 108.5 (3) | H90A—C90—H90B | 109.5 |
C15—C12—C6 | 113.7 (3) | C88—C90—H90C | 109.5 |
C14—C12—C6 | 110.5 (3) | H90A—C90—H90C | 109.5 |
C13—C12—C6 | 108.2 (3) | H90B—C90—H90C | 109.5 |
C12—C13—H13A | 109.5 | C88—C91—H91A | 109.5 |
C12—C13—H13B | 109.5 | C88—C91—H91B | 109.5 |
H13A—C13—H13B | 109.5 | H91A—C91—H91B | 109.5 |
C12—C13—H13C | 109.5 | C88—C91—H91C | 109.5 |
H13A—C13—H13C | 109.5 | H91A—C91—H91C | 109.5 |
H13B—C13—H13C | 109.5 | H91B—C91—H91C | 109.5 |
C12—C14—H14A | 109.5 | O20—C92—C93 | 108.1 (4) |
C12—C14—H14B | 109.5 | O20—C92—H92A | 110.1 |
H14A—C14—H14B | 109.5 | C93—C92—H92A | 110.1 |
C12—C14—H14C | 109.5 | O20—C92—H92B | 110.1 |
H14A—C14—H14C | 109.5 | C93—C92—H92B | 110.1 |
H14B—C14—H14C | 109.5 | H92A—C92—H92B | 108.4 |
C12—C15—H15A | 109.5 | C92—C93—C94 | 115.5 (4) |
C12—C15—H15B | 109.5 | C92—C93—H93A | 108.4 |
H15A—C15—H15B | 109.5 | C94—C93—H93A | 108.4 |
C12—C15—H15C | 109.5 | C92—C93—H93B | 108.4 |
H15A—C15—H15C | 109.5 | C94—C93—H93B | 108.4 |
H15B—C15—H15C | 109.5 | H93A—C93—H93B | 107.5 |
O4—C16—C17 | 109.1 (4) | C95—C94—C93 | 113.6 (5) |
O4—C16—H16A | 109.9 | C95—C94—H94A | 108.8 |
C17—C16—H16A | 109.9 | C93—C94—H94A | 108.8 |
O4—C16—H16B | 109.9 | C95—C94—H94B | 108.8 |
C17—C16—H16B | 109.9 | C93—C94—H94B | 108.8 |
H16A—C16—H16B | 108.3 | H94A—C94—H94B | 107.7 |
C16—C17—C18 | 115.6 (4) | C94—C95—H95A | 109.5 |
C16—C17—H17A | 108.4 | C94—C95—H95B | 109.5 |
C18—C17—H17A | 108.4 | H95A—C95—H95B | 109.5 |
C16—C17—H17B | 108.4 | C94—C95—H95C | 109.5 |
C18—C17—H17B | 108.4 | H95A—C95—H95C | 109.5 |
H17A—C17—H17B | 107.4 | H95B—C95—H95C | 109.5 |
C17—C18—C19 | 112.9 (5) | C101—C96—C97 | 122.6 (3) |
C17—C18—H18A | 109.0 | C101—C96—O23 | 119.4 (3) |
C19—C18—H18A | 109.0 | C97—C96—O23 | 118.0 (3) |
C17—C18—H18B | 109.0 | C98—C97—C96 | 116.3 (3) |
C19—C18—H18B | 109.0 | C98—C97—C102 | 118.0 (3) |
H18A—C18—H18B | 107.8 | C96—C97—C102 | 125.7 (3) |
C18—C19—H19A | 109.5 | C99—C98—C97 | 122.7 (4) |
C18—C19—H19B | 109.5 | C99—C98—H98A | 118.7 |
H19A—C19—H19B | 109.5 | C97—C98—H98A | 118.7 |
C18—C19—H19C | 109.5 | C100—C99—C98 | 118.1 (3) |
H19A—C19—H19C | 109.5 | C100—C99—C106 | 120.9 (4) |
H19B—C19—H19C | 109.5 | C98—C99—C106 | 120.8 (4) |
C25—C20—O7 | 119.9 (3) | C99—C100—C101 | 123.3 (3) |
C25—C20—C21 | 123.0 (3) | C99—C100—H10D | 118.4 |
O7—C20—C21 | 117.0 (3) | C101—C100—H10D | 118.4 |
C22—C21—C20 | 116.3 (4) | C100—C101—C96 | 115.6 (3) |
C22—C21—C26 | 119.6 (4) | C100—C101—C107 | 117.1 (3) |
C20—C21—C26 | 124.1 (3) | C96—C101—C107 | 127.1 (3) |
C23—C22—C21 | 122.6 (4) | C104—C102—C105 | 106.2 (4) |
C23—C22—H22A | 118.7 | C153—C102—C97 | 117 (2) |
C21—C22—H22A | 118.7 | C104—C102—C97 | 117.1 (3) |
C24—C23—C22 | 118.1 (4) | C105—C102—C97 | 107.6 (4) |
C24—C23—C30 | 120.9 (4) | C104—C102—C103 | 108.0 (5) |
C22—C23—C30 | 120.9 (4) | C105—C102—C103 | 108.4 (4) |
C23—C24—C25 | 124.1 (4) | C97—C102—C103 | 109.4 (4) |
C23—C24—H24A | 117.9 | C153—C102—C155 | 111 (3) |
C25—C24—H24A | 117.9 | C97—C102—C155 | 108.9 (19) |
C24—C25—C20 | 115.2 (4) | C153—C102—C154 | 117 (3) |
C24—C25—C31 | 118.9 (3) | C97—C102—C154 | 103.2 (15) |
C20—C25—C31 | 125.8 (3) | C155—C102—C154 | 97 (3) |
C29—C26—C27 | 110.9 (4) | C102—C103—H10E | 109.5 |
C29—C26—C21 | 112.0 (4) | C102—C103—H10F | 109.5 |
C27—C26—C21 | 110.9 (3) | H10E—C103—H10F | 109.5 |
C29—C26—C28 | 105.6 (3) | C102—C103—H10G | 109.5 |
C27—C26—C28 | 106.7 (4) | H10E—C103—H10G | 109.5 |
C21—C26—C28 | 110.5 (3) | H10F—C103—H10G | 109.5 |
C26—C27—H27A | 109.5 | C102—C104—H10H | 109.5 |
C26—C27—H27B | 109.5 | C102—C104—H10I | 109.5 |
H27A—C27—H27B | 109.5 | H10H—C104—H10I | 109.5 |
C26—C27—H27C | 109.5 | C102—C104—H10J | 109.5 |
H27A—C27—H27C | 109.5 | H10H—C104—H10J | 109.5 |
H27B—C27—H27C | 109.5 | H10I—C104—H10J | 109.5 |
C26—C28—H28A | 109.5 | C102—C105—H10K | 109.5 |
C26—C28—H28B | 109.5 | C102—C105—H10L | 109.5 |
H28A—C28—H28B | 109.5 | H10K—C105—H10L | 109.5 |
C26—C28—H28C | 109.5 | C102—C105—H10M | 109.5 |
H28A—C28—H28C | 109.5 | H10K—C105—H10M | 109.5 |
H28B—C28—H28C | 109.5 | H10L—C105—H10M | 109.5 |
C26—C29—H29A | 109.5 | C102—C153—H53E | 109.5 |
C26—C29—H29B | 109.5 | C102—C153—H53F | 109.5 |
H29A—C29—H29B | 109.5 | H53E—C153—H53F | 109.5 |
C26—C29—H29C | 109.5 | C102—C153—H53G | 109.5 |
H29A—C29—H29C | 109.5 | H53E—C153—H53G | 109.5 |
H29B—C29—H29C | 109.5 | H53F—C153—H53G | 109.5 |
C23—C30—H30A | 109.5 | C102—C154—H54E | 109.5 |
C23—C30—H30B | 109.5 | C102—C154—H54F | 109.5 |
H30A—C30—H30B | 109.5 | H54E—C154—H54F | 109.5 |
C23—C30—H30C | 109.5 | C102—C154—H54G | 109.5 |
H30A—C30—H30C | 109.5 | H54E—C154—H54G | 109.5 |
H30B—C30—H30C | 109.5 | H54F—C154—H54G | 109.5 |
C34—C31—C32 | 111.3 (3) | C102—C155—H55E | 109.5 |
C34—C31—C25 | 112.9 (3) | C102—C155—H55F | 109.5 |
C32—C31—C25 | 110.0 (3) | H55E—C155—H55F | 109.5 |
C34—C31—C33 | 105.7 (3) | C102—C155—H55G | 109.5 |
C32—C31—C33 | 106.9 (3) | H55E—C155—H55G | 109.5 |
C25—C31—C33 | 109.8 (3) | H55F—C155—H55G | 109.5 |
C31—C32—H32A | 109.5 | C99—C106—H10N | 109.5 |
C31—C32—H32B | 109.5 | C99—C106—H10O | 109.5 |
H32A—C32—H32B | 109.5 | H10N—C106—H10O | 109.5 |
C31—C32—H32C | 109.5 | C99—C106—H10P | 109.5 |
H32A—C32—H32C | 109.5 | H10N—C106—H10P | 109.5 |
H32B—C32—H32C | 109.5 | H10O—C106—H10P | 109.5 |
C31—C33—H33A | 109.5 | C108—C107—C109 | 109.5 (4) |
C31—C33—H33B | 109.5 | C108—C107—C110 | 109.6 (3) |
H33A—C33—H33B | 109.5 | C109—C107—C110 | 105.9 (3) |
C31—C33—H33C | 109.5 | C108—C107—C101 | 109.7 (3) |
H33A—C33—H33C | 109.5 | C109—C107—C101 | 114.9 (3) |
H33B—C33—H33C | 109.5 | C110—C107—C101 | 107.1 (3) |
C31—C34—H34A | 109.5 | C107—C108—H10Q | 109.5 |
C31—C34—H34B | 109.5 | C107—C108—H10R | 109.5 |
H34A—C34—H34B | 109.5 | H10Q—C108—H10R | 109.5 |
C31—C34—H34C | 109.5 | C107—C108—H10S | 109.5 |
H34A—C34—H34C | 109.5 | H10Q—C108—H10S | 109.5 |
H34B—C34—H34C | 109.5 | H10R—C108—H10S | 109.5 |
O8—C35—C36 | 107.8 (4) | C107—C109—H10T | 109.5 |
O8—C35—H35A | 110.1 | C107—C109—H10U | 109.5 |
C36—C35—H35A | 110.1 | H10T—C109—H10U | 109.5 |
O8—C35—H35B | 110.1 | C107—C109—H10V | 109.5 |
C36—C35—H35B | 110.1 | H10T—C109—H10V | 109.5 |
H35A—C35—H35B | 108.5 | H10U—C109—H10V | 109.5 |
C37—C36—C35 | 116.8 (5) | C107—C110—H11D | 109.5 |
C37—C36—H36A | 108.1 | C107—C110—H11E | 109.5 |
C35—C36—H36A | 108.1 | H11D—C110—H11E | 109.5 |
C37—C36—H36B | 108.1 | C107—C110—H11F | 109.5 |
C35—C36—H36B | 108.1 | H11D—C110—H11F | 109.5 |
H36A—C36—H36B | 107.3 | H11E—C110—H11F | 109.5 |
C36—C37—C38 | 114.1 (5) | O24—C111—C112 | 107.4 (4) |
C36—C37—H37A | 108.7 | O24—C111—H11G | 110.2 |
C38—C37—H37A | 108.7 | C112—C111—H11G | 110.2 |
C36—C37—H37B | 108.7 | O24—C111—H11H | 110.2 |
C38—C37—H37B | 108.7 | C112—C111—H11H | 110.2 |
H37A—C37—H37B | 107.6 | H11G—C111—H11H | 108.5 |
C37—C38—H38A | 109.5 | C113—C112—C111 | 113.9 (5) |
C37—C38—H38B | 109.5 | C113—C112—H11I | 108.8 |
H38A—C38—H38B | 109.5 | C111—C112—H11I | 108.8 |
C37—C38—H38C | 109.5 | C113—C112—H11J | 108.8 |
H38A—C38—H38C | 109.5 | C111—C112—H11J | 108.8 |
H38B—C38—H38C | 109.5 | H11I—C112—H11J | 107.7 |
C40—C39—C44 | 123.1 (4) | C112—C113—C114 | 112.1 (5) |
C40—C39—O11 | 119.4 (4) | C112—C113—H11K | 109.2 |
C44—C39—O11 | 117.4 (3) | C114—C113—H11K | 109.2 |
C41—C40—C39 | 116.0 (4) | C112—C113—H11L | 109.2 |
C41—C40—C45 | 117.5 (4) | C114—C113—H11L | 109.2 |
C39—C40—C45 | 126.5 (4) | H11K—C113—H11L | 107.9 |
C42—C41—C40 | 123.0 (4) | C113—C114—H11M | 109.5 |
C42—C41—H41A | 118.5 | C113—C114—H11N | 109.5 |
C40—C41—H41A | 118.5 | H11M—C114—H11N | 109.5 |
C43—C42—C41 | 117.9 (4) | C113—C114—H11O | 109.5 |
C43—C42—C49 | 121.5 (4) | H11M—C114—H11O | 109.5 |
C41—C42—C49 | 120.4 (4) | H11N—C114—H11O | 109.5 |
C42—C43—C44 | 122.9 (4) | C116—C115—H15D | 109.5 |
C42—C43—H43A | 118.5 | C116—C115—H15E | 109.5 |
C44—C43—H43A | 118.5 | H15D—C115—H15E | 109.5 |
C43—C44—C39 | 115.8 (3) | C116—C115—H15F | 109.5 |
C43—C44—C50 | 119.1 (3) | H15D—C115—H15F | 109.5 |
C39—C44—C50 | 124.9 (3) | H15E—C115—H15F | 109.5 |
C46—C45—C48 | 110.9 (4) | C115—C116—C117 | 115.0 (6) |
C46—C45—C40 | 110.3 (4) | C115—C116—H16D | 108.5 |
C48—C45—C40 | 113.7 (4) | C117—C116—H16D | 108.5 |
C46—C45—C47 | 107.8 (5) | C115—C116—H16E | 108.5 |
C48—C45—C47 | 105.5 (4) | C117—C116—H16E | 108.5 |
C40—C45—C47 | 108.4 (4) | H16D—C116—H16E | 107.5 |
C45—C46—H46A | 109.5 | C116—C117—C118 | 115.0 (5) |
C45—C46—H46B | 109.5 | C116—C117—H17D | 108.5 |
H46A—C46—H46B | 109.5 | C118—C117—H17D | 108.5 |
C45—C46—H46C | 109.5 | C116—C117—H17E | 108.5 |
H46A—C46—H46C | 109.5 | C118—C117—H17E | 108.5 |
H46B—C46—H46C | 109.5 | H17D—C117—H17E | 107.5 |
C45—C47—H47A | 109.5 | C119—C118—C117 | 115.2 (6) |
C45—C47—H47B | 109.5 | C119—C118—H18D | 108.5 |
H47A—C47—H47B | 109.5 | C117—C118—H18D | 108.5 |
C45—C47—H47C | 109.5 | C119—C118—H18E | 108.5 |
H47A—C47—H47C | 109.5 | C117—C118—H18E | 108.5 |
H47B—C47—H47C | 109.5 | H18D—C118—H18E | 107.5 |
C45—C48—H48A | 109.5 | C118—C119—C120 | 112.4 (6) |
C45—C48—H48B | 109.5 | C118—C119—H19D | 109.1 |
H48A—C48—H48B | 109.5 | C120—C119—H19D | 109.1 |
C45—C48—H48C | 109.5 | C118—C119—H19E | 109.1 |
H48A—C48—H48C | 109.5 | C120—C119—H19E | 109.1 |
H48B—C48—H48C | 109.5 | H19D—C119—H19E | 107.9 |
C42—C49—H49A | 109.5 | C121—C120—C119 | 113.4 (6) |
C42—C49—H49B | 109.5 | C121—C120—H20D | 108.9 |
H49A—C49—H49B | 109.5 | C119—C120—H20D | 108.9 |
C42—C49—H49C | 109.5 | C121—C120—H20E | 108.9 |
H49A—C49—H49C | 109.5 | C119—C120—H20E | 108.9 |
H49B—C49—H49C | 109.5 | H20D—C120—H20E | 107.7 |
C51—C50—C53 | 107.6 (3) | C120—C121—H21D | 109.5 |
C51—C50—C52 | 109.2 (3) | C120—C121—H21E | 109.5 |
C53—C50—C52 | 106.9 (3) | H21D—C121—H21E | 109.5 |
C51—C50—C44 | 112.6 (3) | C120—C121—H21F | 109.5 |
C53—C50—C44 | 109.8 (3) | H21D—C121—H21F | 109.5 |
C52—C50—C44 | 110.4 (3) | H21E—C121—H21F | 109.5 |
C50—C51—H51A | 109.5 | C123—C122—H22D | 109.5 |
C50—C51—H51B | 109.5 | C123—C122—H22E | 109.5 |
H51A—C51—H51B | 109.5 | H22D—C122—H22E | 109.5 |
C50—C51—H51C | 109.5 | C123—C122—H22F | 109.5 |
H51A—C51—H51C | 109.5 | H22D—C122—H22F | 109.5 |
H51B—C51—H51C | 109.5 | H22E—C122—H22F | 109.5 |
C50—C52—H52A | 109.5 | C124—C123—C122 | 112.7 (10) |
C50—C52—H52B | 109.5 | C124—C123—H23D | 109.0 |
H52A—C52—H52B | 109.5 | C122—C123—H23D | 109.0 |
C50—C52—H52C | 109.5 | C124—C123—H23E | 109.0 |
H52A—C52—H52C | 109.5 | C122—C123—H23E | 109.0 |
H52B—C52—H52C | 109.5 | H23D—C123—H23E | 107.8 |
C50—C53—H53A | 109.5 | C123—C124—C125 | 114.8 (8) |
C50—C53—H53B | 109.5 | C123—C124—H24D | 108.6 |
H53A—C53—H53B | 109.5 | C125—C124—H24D | 108.6 |
C50—C53—H53C | 109.5 | C123—C124—H24E | 108.6 |
H53A—C53—H53C | 109.5 | C125—C124—H24E | 108.6 |
H53B—C53—H53C | 109.5 | H24D—C124—H24E | 107.5 |
O12—C54—C55 | 107.7 (4) | C126—C125—C124 | 116.6 (7) |
O12—C54—H54A | 110.2 | C126—C125—H25D | 108.1 |
C55—C54—H54A | 110.2 | C124—C125—H25D | 108.1 |
O12—C54—H54B | 110.2 | C126—C125—H25E | 108.1 |
C55—C54—H54B | 110.2 | C124—C125—H25E | 108.1 |
H54A—C54—H54B | 108.5 | H25D—C125—H25E | 107.3 |
C54—C55—C56 | 113.3 (4) | C127—C126—C125 | 116.1 (7) |
C54—C55—H55A | 108.9 | C127—C126—H26D | 108.3 |
C56—C55—H55A | 108.9 | C125—C126—H26D | 108.3 |
C54—C55—H55B | 108.9 | C127—C126—H26E | 108.3 |
C56—C55—H55B | 108.9 | C125—C126—H26E | 108.3 |
H55A—C55—H55B | 107.7 | H26D—C126—H26E | 107.4 |
C55—C56—C57 | 110.8 (4) | C128—C127—C126 | 113.8 (7) |
C55—C56—H56A | 109.5 | C128—C127—H27D | 108.8 |
C57—C56—H56A | 109.5 | C126—C127—H27D | 108.8 |
C55—C56—H56B | 109.5 | C128—C127—H27E | 108.8 |
C57—C56—H56B | 109.5 | C126—C127—H27E | 108.8 |
H56A—C56—H56B | 108.1 | H27D—C127—H27E | 107.7 |
C56—C57—H57A | 109.5 | C127—C128—H28D | 109.5 |
C56—C57—H57B | 109.5 | C127—C128—H28E | 109.5 |
H57A—C57—H57B | 109.5 | H28D—C128—H28E | 109.5 |
C56—C57—H57C | 109.5 | C127—C128—H28F | 109.5 |
H57A—C57—H57C | 109.5 | H28D—C128—H28F | 109.5 |
H57B—C57—H57C | 109.5 | H28E—C128—H28F | 109.5 |
C59—C58—C63 | 123.4 (3) | ||
O6—P1—O3—C1 | 140.0 (3) | C41—C42—C43—C44 | −5.9 (6) |
O5—P1—O3—C1 | −95.3 (3) | C49—C42—C43—C44 | 179.7 (4) |
O4—P1—O3—C1 | 22.6 (3) | C42—C43—C44—C39 | −1.7 (6) |
O6—P1—O4—C16 | 93.1 (3) | C42—C43—C44—C50 | 173.8 (4) |
O5—P1—O4—C16 | −36.9 (4) | C40—C39—C44—C43 | 11.2 (6) |
O3—P1—O4—C16 | −153.6 (3) | O11—C39—C44—C43 | −171.0 (3) |
O6—P1—O5—Cr1 | −14.5 (3) | C40—C39—C44—C50 | −164.0 (4) |
O4—P1—O5—Cr1 | 113.8 (2) | O11—C39—C44—C50 | 13.8 (6) |
O3—P1—O5—Cr1 | −133.89 (19) | C41—C40—C45—C46 | −79.7 (5) |
O5—P1—O6—Cr2 | 18.0 (3) | C39—C40—C45—C46 | 101.4 (5) |
O4—P1—O6—Cr2 | −110.0 (2) | C41—C40—C45—C48 | 155.0 (4) |
O3—P1—O6—Cr2 | 139.15 (18) | C39—C40—C45—C48 | −23.9 (7) |
O10—P2—O7—C20 | 102.8 (3) | C41—C40—C45—C47 | 38.0 (6) |
O9—P2—O7—C20 | −132.8 (3) | C39—C40—C45—C47 | −140.8 (5) |
O8—P2—O7—C20 | −14.6 (3) | C43—C44—C50—C51 | 99.1 (4) |
O10—P2—O8—C35 | 49.2 (4) | C39—C44—C50—C51 | −85.9 (5) |
O9—P2—O8—C35 | −81.1 (4) | C43—C44—C50—C53 | −20.8 (5) |
O7—P2—O8—C35 | 165.5 (4) | C39—C44—C50—C53 | 154.2 (4) |
O10—P2—O9—Cr1 | −19.4 (2) | C43—C44—C50—C52 | −138.5 (4) |
O8—P2—O9—Cr1 | 108.86 (19) | C39—C44—C50—C52 | 36.5 (5) |
O7—P2—O9—Cr1 | −140.39 (17) | P3—O12—C54—C55 | 175.5 (3) |
O9—P2—O10—Cr2 | 20.3 (3) | O12—C54—C55—C56 | 172.8 (4) |
O8—P2—O10—Cr2 | −108.8 (2) | C54—C55—C56—C57 | −178.2 (4) |
O7—P2—O10—Cr2 | 139.58 (18) | P4—O15—C58—C59 | −85.7 (4) |
O13—P3—O11—C39 | −141.4 (3) | P4—O15—C58—C63 | 95.8 (4) |
O14—P3—O11—C39 | 90.9 (3) | C63—C58—C59—C60 | −14.9 (6) |
O12—P3—O11—C39 | −26.2 (3) | O15—C58—C59—C60 | 166.7 (3) |
O13—P3—O12—C54 | −164.2 (3) | C63—C58—C59—C64 | 159.1 (4) |
O14—P3—O12—C54 | −36.2 (4) | O15—C58—C59—C64 | −19.4 (6) |
O11—P3—O12—C54 | 82.9 (4) | C58—C59—C60—C61 | 4.6 (6) |
O14—P3—O13—Cr1 | 1.2 (5) | C64—C59—C60—C61 | −170.0 (4) |
O12—P3—O13—Cr1 | 123.4 (4) | C59—C60—C61—C62 | 5.7 (6) |
O11—P3—O13—Cr1 | −122.2 (4) | C59—C60—C61—C68 | −179.6 (4) |
O17—P4—O15—C58 | −159.5 (3) | C60—C61—C62—C63 | −6.6 (6) |
O18—P4—O15—C58 | 74.7 (3) | C68—C61—C62—C63 | 178.5 (4) |
O16—P4—O15—C58 | −41.8 (3) | C61—C62—C63—C58 | −2.7 (6) |
O17—P4—O16—C73 | −146.2 (3) | C61—C62—C63—C69 | 167.5 (4) |
O18—P4—O16—C73 | −18.0 (4) | C59—C58—C63—C62 | 14.0 (6) |
O15—P4—O16—C73 | 101.1 (3) | O15—C58—C63—C62 | −167.5 (3) |
O18—P4—O17—Cr1 | −45.0 (5) | C59—C58—C63—C69 | −156.0 (4) |
O16—P4—O17—Cr1 | 78.2 (4) | O15—C58—C63—C69 | 22.5 (5) |
O15—P4—O17—Cr1 | −167.6 (4) | C58—C59—C64—C65 | 117.9 (5) |
O21—P5—O19—C77 | 141.2 (3) | C60—C59—C64—C65 | −68.3 (5) |
O22—P5—O19—C77 | −91.0 (3) | C58—C59—C64—C67 | −7.6 (6) |
O20—P5—O19—C77 | 24.2 (3) | C60—C59—C64—C67 | 166.2 (4) |
O21—P5—O20—C92 | 97.1 (4) | C58—C59—C64—C66 | −123.8 (4) |
O22—P5—O20—C92 | −31.8 (4) | C60—C59—C64—C66 | 50.0 (5) |
O19—P5—O20—C92 | −149.8 (3) | C62—C63—C69—C70 | 8.5 (5) |
O22—P5—O21—Cr2 | −19.7 (4) | C58—C63—C69—C70 | 177.9 (4) |
O20—P5—O21—Cr2 | −143.8 (4) | C62—C63—C69—C71 | 130.8 (4) |
O19—P5—O21—Cr2 | 104.8 (4) | C58—C63—C69—C71 | −59.8 (5) |
O25—P6—O23—C96 | 150.5 (3) | C62—C63—C69—C72 | −108.0 (4) |
O26—P6—O23—C96 | −83.6 (3) | C58—C63—C69—C72 | 61.5 (5) |
O24—P6—O23—C96 | 31.7 (3) | P4—O16—C73—C74 | −179.8 (3) |
O25—P6—O24—C111 | 76.5 (4) | O16—C73—C74—C75 | 66.8 (6) |
O26—P6—O24—C111 | −51.6 (4) | C73—C74—C75—C76 | 177.2 (5) |
O23—P6—O24—C111 | −168.4 (4) | P5—O19—C77—C78 | 87.9 (4) |
O26—P6—O25—Cr2 | 45.0 (7) | P5—O19—C77—C82 | −93.6 (4) |
O24—P6—O25—Cr2 | −79.6 (7) | O19—C77—C78—C79 | −168.4 (3) |
O23—P6—O25—Cr2 | 168.1 (6) | C82—C77—C78—C79 | 13.2 (6) |
P1—O3—C1—C6 | 81.0 (4) | O19—C77—C78—C83 | 13.4 (6) |
P1—O3—C1—C2 | −100.6 (4) | C82—C77—C78—C83 | −165.0 (4) |
C6—C1—C2—C3 | −12.5 (6) | C77—C78—C79—C80 | −3.7 (6) |
O3—C1—C2—C3 | 169.1 (3) | C83—C78—C79—C80 | 174.8 (4) |
C6—C1—C2—C7 | 164.1 (4) | C78—C79—C80—C81 | −5.4 (7) |
O3—C1—C2—C7 | −14.3 (6) | C78—C79—C80—C87 | 177.2 (4) |
C1—C2—C3—C4 | 1.3 (6) | C79—C80—C81—C82 | 5.6 (6) |
C7—C2—C3—C4 | −175.4 (4) | C87—C80—C81—C82 | −176.9 (4) |
C2—C3—C4—C5 | 6.8 (7) | C80—C81—C82—C77 | 3.2 (6) |
C2—C3—C4—C11 | −174.8 (4) | C80—C81—C82—C88 | −175.6 (4) |
C3—C4—C5—C6 | −4.4 (7) | C78—C77—C82—C81 | −13.0 (6) |
C11—C4—C5—C6 | 177.2 (4) | O19—C77—C82—C81 | 168.5 (3) |
C2—C1—C6—C5 | 14.6 (6) | C78—C77—C82—C88 | 165.7 (4) |
O3—C1—C6—C5 | −167.0 (4) | O19—C77—C82—C88 | −12.7 (6) |
C2—C1—C6—C12 | −162.7 (4) | C79—C78—C83—C84 | 78.1 (5) |
O3—C1—C6—C12 | 15.6 (6) | C77—C78—C83—C84 | −103.7 (5) |
C4—C5—C6—C1 | −5.9 (6) | C79—C78—C83—C85 | −39.9 (6) |
C4—C5—C6—C12 | 171.8 (4) | C77—C78—C83—C85 | 138.3 (5) |
C3—C2—C7—C8 | 9.7 (6) | C79—C78—C83—C86 | −157.9 (4) |
C1—C2—C7—C8 | −166.7 (4) | C77—C78—C83—C86 | 20.3 (6) |
C3—C2—C7—C10 | −109.4 (4) | C81—C82—C88—C90 | −94.8 (4) |
C1—C2—C7—C10 | 74.2 (5) | C77—C82—C88—C90 | 86.5 (5) |
C3—C2—C7—C9 | 128.2 (4) | C81—C82—C88—C89 | 141.8 (4) |
C1—C2—C7—C9 | −48.2 (5) | C77—C82—C88—C89 | −36.9 (5) |
C1—C6—C12—C15 | 21.2 (6) | C81—C82—C88—C91 | 24.4 (5) |
C5—C6—C12—C15 | −156.1 (4) | C77—C82—C88—C91 | −154.3 (4) |
C1—C6—C12—C14 | −103.5 (5) | P5—O20—C92—C93 | 134.6 (4) |
C5—C6—C12—C14 | 79.1 (4) | O20—C92—C93—C94 | 55.0 (6) |
C1—C6—C12—C13 | 137.7 (4) | C92—C93—C94—C95 | 56.7 (7) |
C5—C6—C12—C13 | −39.6 (5) | P6—O23—C96—C101 | 92.2 (4) |
P1—O4—C16—C17 | 118.5 (3) | P6—O23—C96—C97 | −88.2 (4) |
O4—C16—C17—C18 | 58.5 (5) | C101—C96—C97—C98 | −12.6 (5) |
C16—C17—C18—C19 | −179.8 (5) | O23—C96—C97—C98 | 167.8 (3) |
P2—O7—C20—C25 | −86.5 (4) | C101—C96—C97—C102 | 164.1 (4) |
P2—O7—C20—C21 | 97.6 (4) | O23—C96—C97—C102 | −15.5 (5) |
C25—C20—C21—C22 | 8.2 (6) | C96—C97—C98—C99 | 3.2 (6) |
O7—C20—C21—C22 | −176.0 (4) | C102—C97—C98—C99 | −173.8 (4) |
C25—C20—C21—C26 | −170.6 (4) | C97—C98—C99—C100 | 5.1 (6) |
O7—C20—C21—C26 | 5.1 (6) | C97—C98—C99—C106 | −178.9 (4) |
C20—C21—C22—C23 | −2.6 (7) | C98—C99—C100—C101 | −4.7 (6) |
C26—C21—C22—C23 | 176.3 (4) | C106—C99—C100—C101 | 179.3 (4) |
C21—C22—C23—C24 | −2.8 (7) | C99—C100—C101—C96 | −4.0 (6) |
C21—C22—C23—C30 | −178.5 (5) | C99—C100—C101—C107 | 172.4 (4) |
C22—C23—C24—C25 | 3.0 (7) | C97—C96—C101—C100 | 12.9 (5) |
C30—C23—C24—C25 | 178.7 (5) | O23—C96—C101—C100 | −167.5 (3) |
C23—C24—C25—C20 | 2.2 (7) | C97—C96—C101—C107 | −163.1 (4) |
C23—C24—C25—C31 | −175.7 (4) | O23—C96—C101—C107 | 16.5 (6) |
O7—C20—C25—C24 | 176.4 (4) | C98—C97—C102—C153 | −108 (3) |
C21—C20—C25—C24 | −8.0 (6) | C96—C97—C102—C153 | 76 (3) |
O7—C20—C25—C31 | −6.0 (6) | C98—C97—C102—C104 | 169.6 (4) |
C21—C20—C25—C31 | 169.7 (4) | C96—C97—C102—C104 | −7.1 (6) |
C22—C21—C26—C29 | 103.9 (5) | C98—C97—C102—C105 | 50.3 (5) |
C20—C21—C26—C29 | −77.3 (5) | C96—C97—C102—C105 | −126.4 (5) |
C22—C21—C26—C27 | −131.6 (4) | C98—C97—C102—C103 | −67.2 (5) |
C20—C21—C26—C27 | 47.2 (5) | C96—C97—C102—C103 | 116.1 (5) |
C22—C21—C26—C28 | −13.5 (6) | C98—C97—C102—C155 | 19 (2) |
C20—C21—C26—C28 | 165.3 (4) | C96—C97—C102—C155 | −157 (2) |
C24—C25—C31—C34 | 141.8 (4) | C98—C97—C102—C154 | 121.6 (18) |
C20—C25—C31—C34 | −35.8 (5) | C96—C97—C102—C154 | −55.1 (19) |
C24—C25—C31—C32 | −93.3 (4) | C100—C101—C107—C108 | 71.5 (5) |
C20—C25—C31—C32 | 89.1 (5) | C96—C101—C107—C108 | −112.6 (4) |
C24—C25—C31—C33 | 24.1 (5) | C100—C101—C107—C109 | −164.6 (4) |
C20—C25—C31—C33 | −153.6 (4) | C96—C101—C107—C109 | 11.3 (6) |
P2—O8—C35—C36 | −172.6 (4) | C100—C101—C107—C110 | −47.3 (4) |
O8—C35—C36—C37 | 57.8 (7) | C96—C101—C107—C110 | 128.6 (4) |
C35—C36—C37—C38 | 170.9 (5) | P6—O24—C111—C112 | 175.5 (4) |
P3—O11—C39—C40 | −92.4 (4) | O24—C111—C112—C113 | −59.7 (7) |
P3—O11—C39—C44 | 89.8 (4) | C111—C112—C113—C114 | −178.2 (5) |
C44—C39—C40—C41 | −12.2 (6) | C115—C116—C117—C118 | −172.1 (5) |
O11—C39—C40—C41 | 170.0 (3) | C116—C117—C118—C119 | −172.0 (6) |
C44—C39—C40—C45 | 166.6 (4) | C117—C118—C119—C120 | −168.9 (6) |
O11—C39—C40—C45 | −11.1 (6) | C118—C119—C120—C121 | −63.1 (9) |
C39—C40—C41—C42 | 3.9 (6) | C122—C123—C124—C125 | −175.0 (8) |
C45—C40—C41—C42 | −175.1 (4) | C123—C124—C125—C126 | −60.3 (11) |
C40—C41—C42—C43 | 4.8 (6) | C124—C125—C126—C127 | −175.6 (7) |
C40—C41—C42—C49 | 179.3 (4) | C125—C126—C127—C128 | −177.6 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
O18—H18···O14 | 0.77 (7) | 1.69 (7) | 2.417 (4) | 157 (7) |
O22—H22···O26 | 1.07 (7) | 1.33 (7) | 2.399 (4) | 179 (6) |
[Cr2(C2H5O)2(C24H34O4P)3Cl(C2H6O)3]·C2H6O | Dx = 1.203 Mg m−3 |
Mr = 1666.28 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 9369 reflections |
a = 15.4994 (10) Å | θ = 2.2–25.6° |
b = 23.1995 (16) Å | µ = 0.38 mm−1 |
c = 25.5787 (17) Å | T = 150 K |
V = 9197.5 (11) Å3 | Block, green |
Z = 4 | 0.16 × 0.10 × 0.08 mm |
F(000) = 3576 |
Bruker SMART APEXII diffractometer | 20083 independent reflections |
Radiation source: fine-focus sealed tube | 13636 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.084 |
ω scans | θmax = 27.0°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −19→19 |
Tmin = 0.942, Tmax = 0.970 | k = −29→29 |
71757 measured reflections | l = −32→27 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.050 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.108 | w = 1/[σ2(Fo2) + (0.0496P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.96 | (Δ/σ)max = 0.001 |
20083 reflections | Δρmax = 0.37 e Å−3 |
1037 parameters | Δρmin = −0.50 e Å−3 |
8 restraints | Absolute structure: Refined as an inversion twin |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.03 (2) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component inversion twin |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.16720 (4) | 0.31747 (3) | 0.22540 (3) | 0.02561 (17) | |
Cr2 | 0.26278 (4) | 0.37131 (3) | 0.31624 (3) | 0.02487 (17) | |
Cl1 | 0.33942 (7) | 0.34280 (5) | 0.38860 (5) | 0.0360 (3) | |
P1 | 0.08077 (8) | 0.36103 (5) | 0.11769 (5) | 0.0292 (3) | |
P2 | 0.43125 (7) | 0.44351 (5) | 0.28407 (5) | 0.0268 (3) | |
P3 | 0.08064 (7) | 0.31334 (5) | 0.33467 (5) | 0.0237 (3) | |
O1 | 0.25570 (18) | 0.29883 (12) | 0.27691 (12) | 0.0272 (7) | |
O2 | 0.19533 (18) | 0.39214 (13) | 0.25268 (11) | 0.0256 (7) | |
O3 | 0.25610 (19) | 0.45288 (14) | 0.34232 (13) | 0.0310 (8) | |
H3 | 0.301 (3) | 0.464 (2) | 0.343 (2) | 0.037* | |
O4 | 0.1508 (2) | 0.23427 (15) | 0.20264 (14) | 0.0361 (9) | |
H4 | 0.160 (4) | 0.235 (2) | 0.173 (2) | 0.043* | |
O5 | 0.25597 (19) | 0.31988 (16) | 0.16810 (13) | 0.0366 (8) | |
H5 | 0.230 (3) | 0.327 (2) | 0.139 (2) | 0.044* | |
O6 | −0.0058 (2) | 0.34357 (14) | 0.08834 (12) | 0.0327 (8) | |
O7 | 0.0719 (2) | 0.42898 (13) | 0.11746 (12) | 0.0331 (8) | |
O8 | 0.07743 (18) | 0.34332 (13) | 0.17410 (11) | 0.0292 (7) | |
O9 | 0.1574 (2) | 0.33944 (14) | 0.08882 (12) | 0.0355 (8) | |
O10 | 0.42196 (18) | 0.47019 (12) | 0.22714 (13) | 0.0286 (7) | |
O11 | 0.52923 (18) | 0.42380 (12) | 0.28190 (12) | 0.0273 (7) | |
O12 | 0.37217 (17) | 0.39217 (12) | 0.28133 (12) | 0.0266 (7) | |
O13 | 0.41484 (18) | 0.48446 (13) | 0.32722 (12) | 0.0303 (7) | |
O14 | −0.00825 (18) | 0.33456 (12) | 0.35780 (11) | 0.0248 (7) | |
O15 | 0.08711 (18) | 0.24972 (13) | 0.35586 (11) | 0.0263 (7) | |
O16 | 0.07473 (17) | 0.30680 (12) | 0.27616 (11) | 0.0255 (7) | |
O17 | 0.15241 (18) | 0.35187 (12) | 0.35324 (11) | 0.0256 (7) | |
C1 | 0.2856 (3) | 0.2432 (2) | 0.2910 (2) | 0.0405 (13) | |
H1A | 0.235574 | 0.217047 | 0.294797 | 0.049* | |
H1B | 0.315062 | 0.245506 | 0.325258 | 0.049* | |
C2 | 0.3467 (4) | 0.2186 (3) | 0.2514 (3) | 0.0580 (17) | |
H2A | 0.364027 | 0.179737 | 0.262203 | 0.087* | |
H2B | 0.397877 | 0.243221 | 0.248852 | 0.087* | |
H2C | 0.318114 | 0.216653 | 0.217266 | 0.087* | |
C3A | 0.1338 (4) | 0.4390 (3) | 0.2511 (3) | 0.0305 (15) | 0.770 (7) |
H3A | 0.113008 | 0.447016 | 0.286923 | 0.037* | 0.770 (7) |
H3B | 0.083549 | 0.427348 | 0.229640 | 0.037* | 0.770 (7) |
C4A | 0.1723 (6) | 0.4924 (3) | 0.2287 (3) | 0.049 (2) | 0.770 (7) |
H4A | 0.128984 | 0.523128 | 0.228539 | 0.073* | 0.770 (7) |
H4B | 0.191524 | 0.484846 | 0.192864 | 0.073* | 0.770 (7) |
H4C | 0.221721 | 0.504228 | 0.250053 | 0.073* | 0.770 (7) |
C3B | 0.2024 (12) | 0.4458 (9) | 0.2286 (9) | 0.0305 (15) | 0.230 (7) |
H3C | 0.210209 | 0.439990 | 0.190546 | 0.037* | 0.230 (7) |
H3D | 0.254535 | 0.465479 | 0.242024 | 0.037* | 0.230 (7) |
C4B | 0.1252 (19) | 0.4844 (13) | 0.2373 (13) | 0.049 (2) | 0.230 (7) |
H4D | 0.126366 | 0.516151 | 0.211993 | 0.073* | 0.230 (7) |
H4E | 0.126996 | 0.500087 | 0.272837 | 0.073* | 0.230 (7) |
H4F | 0.072072 | 0.462063 | 0.232620 | 0.073* | 0.230 (7) |
C5 | 0.2026 (3) | 0.4746 (2) | 0.3834 (2) | 0.0414 (13) | |
H5A | 0.221948 | 0.458347 | 0.417230 | 0.050* | |
H5B | 0.142273 | 0.462247 | 0.377461 | 0.050* | |
C6 | 0.2067 (4) | 0.5388 (2) | 0.3856 (3) | 0.0657 (19) | |
H6A | 0.170873 | 0.552743 | 0.414561 | 0.099* | |
H6B | 0.185281 | 0.554931 | 0.352640 | 0.099* | |
H6C | 0.266541 | 0.551042 | 0.391077 | 0.099* | |
C7 | 0.0789 (4) | 0.1986 (2) | 0.2158 (3) | 0.0665 (19) | |
H7A | 0.027333 | 0.213221 | 0.197208 | 0.080* | |
H7B | 0.067842 | 0.202070 | 0.253739 | 0.080* | |
C8A | 0.0901 (13) | 0.1373 (6) | 0.2029 (11) | 0.074 (5) | 0.72 (4) |
H8A | 0.044406 | 0.114768 | 0.219666 | 0.111* | 0.72 (4) |
H8B | 0.146466 | 0.124140 | 0.215476 | 0.111* | 0.72 (4) |
H8C | 0.086919 | 0.132222 | 0.164892 | 0.111* | 0.72 (4) |
C8B | 0.110 (3) | 0.1421 (18) | 0.227 (3) | 0.074 (5) | 0.28 (4) |
H8D | 0.060603 | 0.115778 | 0.230325 | 0.111* | 0.28 (4) |
H8E | 0.142877 | 0.142564 | 0.259286 | 0.111* | 0.28 (4) |
H8F | 0.146709 | 0.129072 | 0.197973 | 0.111* | 0.28 (4) |
C9 | 0.3434 (3) | 0.3411 (2) | 0.1691 (2) | 0.0445 (14) | |
H9A | 0.367188 | 0.337571 | 0.204814 | 0.053* | |
H9B | 0.344114 | 0.382390 | 0.159162 | 0.053* | |
C10 | 0.3980 (3) | 0.3070 (3) | 0.1314 (2) | 0.0623 (19) | |
H10A | 0.457088 | 0.321965 | 0.131714 | 0.093* | |
H10B | 0.374006 | 0.310518 | 0.096046 | 0.093* | |
H10C | 0.398267 | 0.266379 | 0.141824 | 0.093* | |
C11 | −0.0168 (3) | 0.2885 (2) | 0.0654 (2) | 0.0344 (12) | |
C12 | −0.0686 (3) | 0.2491 (2) | 0.0921 (2) | 0.0398 (13) | |
C13 | −0.0800 (4) | 0.1956 (3) | 0.0686 (3) | 0.0620 (18) | |
H13 | −0.114535 | 0.167385 | 0.085615 | 0.074* | |
C14 | −0.0430 (5) | 0.1826 (3) | 0.0218 (3) | 0.076 (2) | |
H14 | −0.050139 | 0.145186 | 0.007290 | 0.092* | |
C15 | 0.0043 (4) | 0.2228 (3) | −0.0044 (3) | 0.0653 (19) | |
H15 | 0.027928 | 0.213296 | −0.037603 | 0.078* | |
C16 | 0.0190 (3) | 0.2778 (3) | 0.0163 (2) | 0.0440 (14) | |
C17 | −0.1149 (3) | 0.2665 (2) | 0.1423 (2) | 0.0429 (14) | |
H17 | −0.073157 | 0.287455 | 0.165168 | 0.051* | |
C18 | −0.1892 (3) | 0.3076 (3) | 0.1286 (2) | 0.0575 (17) | |
H18A | −0.218121 | 0.319940 | 0.160748 | 0.086* | |
H18B | −0.230689 | 0.287641 | 0.105993 | 0.086* | |
H18C | −0.166255 | 0.341337 | 0.110250 | 0.086* | |
C19 | −0.1510 (4) | 0.2156 (3) | 0.1727 (3) | 0.0680 (19) | |
H19A | −0.104767 | 0.187865 | 0.179580 | 0.102* | |
H19B | −0.196533 | 0.196986 | 0.152122 | 0.102* | |
H19C | −0.175061 | 0.229251 | 0.205869 | 0.102* | |
C20 | 0.0645 (4) | 0.3235 (3) | −0.0159 (2) | 0.0524 (16) | |
H20 | 0.075703 | 0.356968 | 0.007775 | 0.063* | |
C21 | 0.0055 (5) | 0.3449 (4) | −0.0596 (3) | 0.094 (3) | |
H21A | −0.050796 | 0.355354 | −0.044908 | 0.141* | |
H21B | −0.002106 | 0.314294 | −0.085614 | 0.141* | |
H21C | 0.031394 | 0.378728 | −0.076287 | 0.141* | |
C22 | 0.1505 (5) | 0.3052 (4) | −0.0382 (3) | 0.086 (2) | |
H22A | 0.190265 | 0.296124 | −0.009616 | 0.130* | |
H22B | 0.174376 | 0.336600 | −0.059355 | 0.130* | |
H22C | 0.142501 | 0.270995 | −0.060186 | 0.130* | |
C23 | 0.0745 (4) | 0.4616 (2) | 0.0703 (2) | 0.0379 (12) | |
C24 | −0.0039 (4) | 0.4800 (2) | 0.0498 (2) | 0.0446 (14) | |
C25 | −0.0004 (5) | 0.5111 (3) | 0.0027 (2) | 0.0607 (18) | |
H25 | −0.052495 | 0.524218 | −0.012750 | 0.073* | |
C26 | 0.0760 (6) | 0.5228 (3) | −0.0213 (3) | 0.077 (2) | |
H26 | 0.076935 | 0.541140 | −0.054465 | 0.092* | |
C27 | 0.1520 (5) | 0.5077 (3) | 0.0031 (3) | 0.073 (2) | |
H27 | 0.204909 | 0.519288 | −0.012410 | 0.088* | |
C28 | 0.1547 (4) | 0.4761 (2) | 0.0495 (2) | 0.0485 (15) | |
C29 | −0.0885 (3) | 0.4730 (2) | 0.0786 (2) | 0.0443 (14) | |
H29 | −0.080350 | 0.441970 | 0.105323 | 0.053* | |
C30 | −0.1102 (5) | 0.5280 (3) | 0.1076 (3) | 0.081 (2) | |
H30A | −0.059698 | 0.540812 | 0.127508 | 0.121* | |
H30B | −0.158269 | 0.520793 | 0.131652 | 0.121* | |
H30C | −0.126693 | 0.557871 | 0.082485 | 0.121* | |
C31 | −0.1623 (5) | 0.4547 (4) | 0.0432 (3) | 0.108 (3) | |
H31A | −0.144805 | 0.421020 | 0.022708 | 0.162* | |
H31B | −0.177109 | 0.486449 | 0.019611 | 0.162* | |
H31C | −0.212728 | 0.444824 | 0.064592 | 0.162* | |
C32 | 0.2385 (4) | 0.4629 (3) | 0.0761 (2) | 0.0561 (17) | |
H32 | 0.225818 | 0.437293 | 0.106626 | 0.067* | |
C33 | 0.3013 (4) | 0.4315 (3) | 0.0407 (3) | 0.071 (2) | |
H33A | 0.272508 | 0.398129 | 0.024904 | 0.106* | |
H33B | 0.350968 | 0.418381 | 0.061189 | 0.106* | |
H33C | 0.320973 | 0.457621 | 0.013050 | 0.106* | |
C34 | 0.2795 (5) | 0.5185 (3) | 0.0972 (3) | 0.085 (2) | |
H34A | 0.239758 | 0.537071 | 0.121837 | 0.128* | |
H34B | 0.291401 | 0.544830 | 0.068119 | 0.128* | |
H34C | 0.333584 | 0.509219 | 0.115213 | 0.128* | |
C35 | 0.4724 (3) | 0.5155 (2) | 0.20641 (19) | 0.0327 (12) | |
C36 | 0.4500 (3) | 0.5717 (2) | 0.2185 (2) | 0.0367 (12) | |
C37 | 0.4993 (4) | 0.6152 (2) | 0.1944 (3) | 0.0548 (16) | |
H37 | 0.486485 | 0.654492 | 0.201607 | 0.066* | |
C38 | 0.5652 (4) | 0.6023 (3) | 0.1607 (3) | 0.0621 (18) | |
H38 | 0.597762 | 0.632458 | 0.145247 | 0.074* | |
C39 | 0.5843 (4) | 0.5465 (3) | 0.1494 (2) | 0.0540 (16) | |
H39 | 0.629963 | 0.538411 | 0.125720 | 0.065* | |
C40 | 0.5386 (3) | 0.5008 (2) | 0.1716 (2) | 0.0400 (13) | |
C41 | 0.3747 (3) | 0.5894 (2) | 0.2530 (2) | 0.0403 (13) | |
H41 | 0.345818 | 0.553177 | 0.265028 | 0.048* | |
C42 | 0.4030 (4) | 0.6222 (2) | 0.3017 (2) | 0.0552 (16) | |
H42A | 0.443703 | 0.598577 | 0.321739 | 0.083* | |
H42B | 0.352409 | 0.630750 | 0.323359 | 0.083* | |
H42C | 0.430989 | 0.658283 | 0.291366 | 0.083* | |
C43 | 0.3085 (3) | 0.6236 (2) | 0.2222 (2) | 0.0561 (16) | |
H43A | 0.290417 | 0.601379 | 0.191522 | 0.084* | |
H43B | 0.334140 | 0.660148 | 0.210791 | 0.084* | |
H43C | 0.258314 | 0.631466 | 0.244355 | 0.084* | |
C44 | 0.5593 (3) | 0.4391 (3) | 0.1562 (2) | 0.0510 (15) | |
H44 | 0.516051 | 0.413065 | 0.173013 | 0.061* | |
C45 | 0.6489 (4) | 0.4218 (3) | 0.1747 (3) | 0.072 (2) | |
H45A | 0.653499 | 0.428334 | 0.212489 | 0.108* | |
H45B | 0.692326 | 0.444911 | 0.156499 | 0.108* | |
H45C | 0.658427 | 0.380834 | 0.167218 | 0.108* | |
C46 | 0.5517 (4) | 0.4326 (3) | 0.0966 (3) | 0.080 (2) | |
H46A | 0.566336 | 0.392944 | 0.086668 | 0.119* | |
H46B | 0.591525 | 0.459367 | 0.079456 | 0.119* | |
H46C | 0.492482 | 0.441139 | 0.085720 | 0.119* | |
C47 | 0.5855 (3) | 0.41665 (19) | 0.32560 (18) | 0.0279 (11) | |
C48 | 0.5965 (3) | 0.3605 (2) | 0.34384 (18) | 0.0311 (11) | |
C49 | 0.6583 (3) | 0.3526 (2) | 0.3824 (2) | 0.0400 (12) | |
H49 | 0.667889 | 0.315000 | 0.395976 | 0.048* | |
C50 | 0.7058 (3) | 0.3979 (3) | 0.4012 (2) | 0.0475 (15) | |
H50 | 0.747948 | 0.391312 | 0.427447 | 0.057* | |
C51 | 0.6933 (3) | 0.4526 (3) | 0.3825 (2) | 0.0439 (14) | |
H51 | 0.726402 | 0.483435 | 0.396404 | 0.053* | |
C52 | 0.6324 (3) | 0.4637 (2) | 0.3433 (2) | 0.0332 (12) | |
C53 | 0.5465 (3) | 0.3103 (2) | 0.3210 (2) | 0.0339 (11) | |
H53 | 0.487989 | 0.324917 | 0.311280 | 0.041* | |
C54 | 0.5897 (4) | 0.2895 (2) | 0.2710 (2) | 0.0475 (14) | |
H54A | 0.595794 | 0.321806 | 0.246631 | 0.071* | |
H54B | 0.554193 | 0.259331 | 0.254887 | 0.071* | |
H54C | 0.646788 | 0.273808 | 0.279257 | 0.071* | |
C55 | 0.5339 (4) | 0.2612 (2) | 0.3597 (2) | 0.0471 (14) | |
H55A | 0.510886 | 0.276574 | 0.392572 | 0.071* | |
H55B | 0.589488 | 0.242417 | 0.366379 | 0.071* | |
H55C | 0.493351 | 0.233083 | 0.345185 | 0.071* | |
C56 | 0.6216 (3) | 0.5235 (2) | 0.3215 (2) | 0.0391 (13) | |
H56 | 0.567711 | 0.523900 | 0.299938 | 0.047* | |
C57 | 0.6954 (4) | 0.5403 (3) | 0.2867 (3) | 0.081 (2) | |
H57A | 0.695893 | 0.515491 | 0.255656 | 0.122* | |
H57B | 0.749812 | 0.535810 | 0.305729 | 0.122* | |
H57C | 0.688622 | 0.580585 | 0.275889 | 0.122* | |
C58 | 0.6115 (6) | 0.5677 (3) | 0.3643 (3) | 0.090 (3) | |
H58A | 0.564274 | 0.556204 | 0.387596 | 0.135* | |
H58B | 0.598416 | 0.605330 | 0.348852 | 0.135* | |
H58C | 0.665225 | 0.570246 | 0.384391 | 0.135* | |
C59 | −0.0264 (3) | 0.3928 (2) | 0.3686 (2) | 0.0306 (11) | |
C60 | −0.0110 (3) | 0.4129 (2) | 0.4195 (2) | 0.0356 (12) | |
C61 | −0.0298 (4) | 0.4704 (3) | 0.4287 (3) | 0.0545 (16) | |
H61 | −0.020490 | 0.485732 | 0.462665 | 0.065* | |
C62 | −0.0614 (4) | 0.5056 (3) | 0.3903 (3) | 0.0620 (19) | |
H62 | −0.072263 | 0.545149 | 0.397575 | 0.074* | |
C63 | −0.0775 (3) | 0.4837 (2) | 0.3409 (3) | 0.0499 (15) | |
H63 | −0.099656 | 0.508613 | 0.314718 | 0.060* | |
C64 | −0.0621 (3) | 0.4265 (2) | 0.3287 (2) | 0.0372 (13) | |
C65 | 0.0192 (3) | 0.3721 (3) | 0.4619 (2) | 0.0412 (13) | |
H65 | 0.060448 | 0.344285 | 0.445590 | 0.049* | |
C66 | 0.0667 (5) | 0.4028 (3) | 0.5062 (2) | 0.076 (2) | |
H66A | 0.116414 | 0.423598 | 0.491941 | 0.114* | |
H66B | 0.086570 | 0.374263 | 0.531756 | 0.114* | |
H66C | 0.027539 | 0.430075 | 0.523241 | 0.114* | |
C67 | −0.0564 (4) | 0.3377 (3) | 0.4832 (3) | 0.0606 (18) | |
H67A | −0.084491 | 0.316935 | 0.454482 | 0.091* | |
H67B | −0.097926 | 0.363936 | 0.499547 | 0.091* | |
H67C | −0.035513 | 0.310025 | 0.509203 | 0.091* | |
C68 | −0.0871 (3) | 0.4006 (2) | 0.2763 (2) | 0.0426 (13) | |
H68 | −0.039174 | 0.374489 | 0.265087 | 0.051* | |
C69 | −0.1690 (4) | 0.3635 (3) | 0.2825 (2) | 0.0526 (14) | |
H69A | −0.157916 | 0.332392 | 0.307607 | 0.079* | |
H69B | −0.184782 | 0.346865 | 0.248640 | 0.079* | |
H69C | −0.216429 | 0.387597 | 0.295350 | 0.079* | |
C70 | −0.1019 (4) | 0.4443 (3) | 0.2327 (2) | 0.0616 (18) | |
H70A | −0.052901 | 0.470885 | 0.231081 | 0.092* | |
H70B | −0.154883 | 0.466012 | 0.239809 | 0.092* | |
H70C | −0.107569 | 0.424040 | 0.199271 | 0.092* | |
C71 | 0.0520 (3) | 0.2252 (2) | 0.40209 (18) | 0.0275 (11) | |
C72 | −0.0318 (3) | 0.2023 (2) | 0.3993 (2) | 0.0323 (12) | |
C73 | −0.0624 (3) | 0.1756 (2) | 0.4439 (2) | 0.0387 (13) | |
H73 | −0.118792 | 0.159610 | 0.443627 | 0.046* | |
C74 | −0.0136 (4) | 0.1716 (2) | 0.4887 (2) | 0.0475 (15) | |
H74 | −0.036973 | 0.154110 | 0.519114 | 0.057* | |
C75 | 0.0692 (3) | 0.1930 (2) | 0.4891 (2) | 0.0421 (13) | |
H75 | 0.103116 | 0.188982 | 0.519839 | 0.051* | |
C76 | 0.1043 (3) | 0.2203 (2) | 0.4455 (2) | 0.0348 (12) | |
C77 | −0.0837 (3) | 0.2026 (2) | 0.3492 (2) | 0.0364 (12) | |
H77 | −0.057442 | 0.231793 | 0.325251 | 0.044* | |
C78 | −0.0775 (4) | 0.1437 (2) | 0.3227 (2) | 0.0513 (15) | |
H78A | −0.016710 | 0.133500 | 0.317858 | 0.077* | |
H78B | −0.106266 | 0.145315 | 0.288623 | 0.077* | |
H78C | −0.105635 | 0.114658 | 0.344668 | 0.077* | |
C79 | −0.1778 (3) | 0.2198 (2) | 0.3586 (2) | 0.0473 (14) | |
H79A | −0.179902 | 0.257787 | 0.375337 | 0.071* | |
H79B | −0.205514 | 0.191287 | 0.381307 | 0.071* | |
H79C | −0.208371 | 0.221417 | 0.325052 | 0.071* | |
C80 | 0.1989 (3) | 0.2391 (2) | 0.4447 (2) | 0.0433 (14) | |
H80 | 0.204312 | 0.271022 | 0.418710 | 0.052* | |
C81 | 0.2317 (4) | 0.2612 (3) | 0.4960 (2) | 0.068 (2) | |
H81A | 0.289965 | 0.276737 | 0.491309 | 0.101* | |
H81B | 0.233209 | 0.229621 | 0.521400 | 0.101* | |
H81C | 0.193358 | 0.291703 | 0.508724 | 0.101* | |
C82 | 0.2539 (3) | 0.1891 (3) | 0.4254 (3) | 0.0656 (18) | |
H82A | 0.314442 | 0.201208 | 0.423582 | 0.098* | |
H82B | 0.234346 | 0.177368 | 0.390547 | 0.098* | |
H82C | 0.248492 | 0.156531 | 0.449570 | 0.098* | |
O18 | 0.1746 (4) | 0.2166 (2) | 0.10182 (19) | 0.0863 (17) | |
H18 | 0.165 (6) | 0.249 (4) | 0.085 (3) | 0.129* | |
C83A | 0.2403 (7) | 0.1907 (6) | 0.0758 (5) | 0.091 (4) | 0.725 (12) |
H83A | 0.276838 | 0.170324 | 0.101587 | 0.110* | 0.725 (12) |
H83B | 0.276239 | 0.221107 | 0.059536 | 0.110* | 0.725 (12) |
C84A | 0.2159 (13) | 0.1498 (7) | 0.0353 (6) | 0.161 (9) | 0.725 (12) |
H84A | 0.267679 | 0.136335 | 0.017035 | 0.241* | 0.725 (12) |
H84B | 0.177149 | 0.168655 | 0.010261 | 0.241* | 0.725 (12) |
H84C | 0.186272 | 0.116887 | 0.051240 | 0.241* | 0.725 (12) |
C83B | 0.187 (2) | 0.1680 (10) | 0.0731 (13) | 0.091 (4) | 0.275 (12) |
H83C | 0.134752 | 0.158686 | 0.052259 | 0.110* | 0.275 (12) |
H83D | 0.200896 | 0.134750 | 0.095777 | 0.110* | 0.275 (12) |
C84B | 0.259 (3) | 0.1824 (18) | 0.0392 (18) | 0.161 (9) | 0.275 (12) |
H84D | 0.273887 | 0.149029 | 0.017527 | 0.241* | 0.275 (12) |
H84E | 0.309065 | 0.193137 | 0.060650 | 0.241* | 0.275 (12) |
H84F | 0.243282 | 0.214903 | 0.016653 | 0.241* | 0.275 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0195 (3) | 0.0290 (4) | 0.0283 (4) | −0.0003 (3) | 0.0002 (3) | −0.0019 (3) |
Cr2 | 0.0178 (3) | 0.0279 (4) | 0.0289 (4) | −0.0036 (3) | −0.0010 (3) | −0.0005 (3) |
Cl1 | 0.0261 (6) | 0.0489 (8) | 0.0331 (7) | −0.0060 (5) | −0.0074 (5) | 0.0059 (6) |
P1 | 0.0273 (6) | 0.0352 (7) | 0.0251 (7) | −0.0020 (5) | −0.0012 (5) | −0.0016 (5) |
P2 | 0.0190 (5) | 0.0252 (6) | 0.0361 (8) | −0.0016 (5) | 0.0010 (5) | 0.0002 (5) |
P3 | 0.0176 (5) | 0.0275 (6) | 0.0259 (7) | −0.0029 (5) | −0.0002 (5) | 0.0001 (5) |
O1 | 0.0222 (15) | 0.0229 (16) | 0.0367 (19) | 0.0002 (12) | −0.0028 (15) | 0.0011 (14) |
O2 | 0.0215 (15) | 0.0249 (18) | 0.0304 (19) | 0.0008 (13) | −0.0005 (13) | 0.0000 (13) |
O3 | 0.0197 (16) | 0.0333 (19) | 0.040 (2) | −0.0060 (14) | 0.0060 (15) | −0.0079 (15) |
O4 | 0.0348 (19) | 0.034 (2) | 0.040 (2) | −0.0001 (15) | −0.0005 (17) | −0.0103 (17) |
O5 | 0.0221 (17) | 0.055 (2) | 0.032 (2) | 0.0028 (16) | −0.0009 (14) | −0.0065 (18) |
O6 | 0.0320 (18) | 0.035 (2) | 0.031 (2) | −0.0018 (15) | −0.0074 (15) | −0.0043 (15) |
O7 | 0.0362 (18) | 0.038 (2) | 0.0250 (19) | −0.0032 (15) | 0.0043 (15) | 0.0000 (15) |
O8 | 0.0238 (16) | 0.045 (2) | 0.0193 (18) | −0.0018 (14) | −0.0005 (13) | −0.0001 (14) |
O9 | 0.0307 (17) | 0.048 (2) | 0.0275 (19) | 0.0039 (16) | 0.0028 (15) | −0.0029 (15) |
O10 | 0.0211 (15) | 0.0288 (17) | 0.0359 (19) | −0.0008 (13) | −0.0005 (15) | 0.0033 (15) |
O11 | 0.0208 (15) | 0.0291 (18) | 0.0321 (19) | 0.0003 (13) | −0.0015 (14) | 0.0017 (14) |
O12 | 0.0211 (15) | 0.0286 (17) | 0.0301 (19) | −0.0042 (13) | 0.0005 (13) | 0.0020 (15) |
O13 | 0.0240 (16) | 0.0279 (17) | 0.039 (2) | −0.0018 (14) | 0.0011 (15) | −0.0070 (15) |
O14 | 0.0191 (15) | 0.0257 (18) | 0.0296 (19) | −0.0015 (13) | 0.0020 (13) | 0.0002 (13) |
O15 | 0.0219 (15) | 0.0300 (18) | 0.0269 (18) | −0.0019 (14) | 0.0006 (14) | 0.0058 (14) |
O16 | 0.0234 (15) | 0.0327 (18) | 0.0205 (17) | −0.0045 (13) | −0.0022 (14) | 0.0001 (14) |
O17 | 0.0221 (15) | 0.0319 (18) | 0.0228 (17) | −0.0062 (13) | −0.0002 (13) | −0.0038 (13) |
C1 | 0.038 (3) | 0.030 (3) | 0.053 (4) | 0.001 (2) | −0.011 (2) | 0.000 (2) |
C2 | 0.044 (3) | 0.049 (4) | 0.081 (5) | 0.019 (3) | −0.012 (3) | −0.015 (3) |
C3A | 0.023 (3) | 0.033 (4) | 0.036 (4) | 0.003 (3) | −0.006 (3) | −0.004 (3) |
C4A | 0.063 (6) | 0.032 (4) | 0.052 (5) | −0.001 (4) | 0.001 (5) | 0.006 (3) |
C3B | 0.023 (3) | 0.033 (4) | 0.036 (4) | 0.003 (3) | −0.006 (3) | −0.004 (3) |
C4B | 0.063 (6) | 0.032 (4) | 0.052 (5) | −0.001 (4) | 0.001 (5) | 0.006 (3) |
C5 | 0.037 (3) | 0.048 (3) | 0.040 (3) | −0.009 (2) | 0.012 (2) | −0.018 (3) |
C6 | 0.087 (5) | 0.044 (4) | 0.066 (5) | 0.006 (3) | 0.024 (4) | −0.018 (3) |
C7 | 0.043 (3) | 0.035 (3) | 0.121 (6) | −0.012 (3) | 0.004 (4) | −0.017 (3) |
C8A | 0.091 (9) | 0.037 (5) | 0.094 (14) | −0.017 (5) | 0.030 (10) | −0.030 (8) |
C8B | 0.091 (9) | 0.037 (5) | 0.094 (14) | −0.017 (5) | 0.030 (10) | −0.030 (8) |
C9 | 0.033 (3) | 0.059 (4) | 0.041 (3) | −0.003 (3) | 0.009 (3) | −0.012 (3) |
C10 | 0.030 (3) | 0.093 (5) | 0.064 (4) | −0.005 (3) | 0.014 (3) | −0.027 (4) |
C11 | 0.035 (3) | 0.034 (3) | 0.033 (3) | 0.002 (2) | −0.012 (2) | −0.008 (2) |
C12 | 0.036 (3) | 0.037 (3) | 0.046 (3) | −0.004 (2) | −0.013 (3) | −0.007 (3) |
C13 | 0.055 (4) | 0.048 (4) | 0.082 (5) | −0.015 (3) | −0.011 (4) | −0.008 (3) |
C14 | 0.077 (5) | 0.064 (5) | 0.089 (6) | −0.010 (4) | −0.013 (4) | −0.039 (5) |
C15 | 0.064 (4) | 0.081 (5) | 0.051 (4) | 0.010 (4) | −0.010 (3) | −0.032 (4) |
C16 | 0.043 (3) | 0.061 (4) | 0.028 (3) | 0.005 (3) | −0.007 (3) | −0.013 (3) |
C17 | 0.035 (3) | 0.052 (4) | 0.042 (4) | −0.009 (3) | −0.007 (2) | 0.000 (3) |
C18 | 0.043 (3) | 0.068 (4) | 0.062 (4) | 0.004 (3) | −0.008 (3) | −0.003 (3) |
C19 | 0.053 (4) | 0.078 (5) | 0.073 (5) | −0.023 (3) | −0.004 (3) | 0.012 (4) |
C20 | 0.052 (3) | 0.083 (5) | 0.022 (3) | 0.004 (3) | −0.005 (3) | −0.006 (3) |
C21 | 0.088 (6) | 0.137 (8) | 0.057 (5) | 0.004 (5) | −0.020 (4) | 0.031 (5) |
C22 | 0.080 (5) | 0.122 (7) | 0.057 (5) | 0.015 (5) | 0.019 (4) | 0.002 (4) |
C23 | 0.051 (3) | 0.033 (3) | 0.030 (3) | 0.000 (3) | 0.008 (3) | 0.000 (2) |
C24 | 0.058 (4) | 0.030 (3) | 0.045 (4) | 0.003 (3) | 0.005 (3) | 0.002 (3) |
C25 | 0.078 (5) | 0.054 (4) | 0.050 (4) | 0.018 (4) | 0.007 (4) | 0.018 (3) |
C26 | 0.111 (6) | 0.065 (5) | 0.055 (5) | 0.025 (5) | 0.026 (5) | 0.027 (4) |
C27 | 0.090 (5) | 0.065 (5) | 0.064 (5) | 0.002 (4) | 0.039 (4) | 0.020 (4) |
C28 | 0.056 (4) | 0.044 (3) | 0.046 (4) | −0.004 (3) | 0.018 (3) | 0.002 (3) |
C29 | 0.046 (3) | 0.047 (3) | 0.040 (3) | 0.008 (3) | −0.003 (3) | 0.003 (3) |
C30 | 0.088 (5) | 0.064 (5) | 0.090 (6) | 0.013 (4) | 0.034 (4) | 0.004 (4) |
C31 | 0.076 (5) | 0.182 (10) | 0.067 (5) | −0.027 (6) | −0.022 (4) | 0.009 (6) |
C32 | 0.044 (3) | 0.063 (4) | 0.061 (4) | −0.017 (3) | 0.017 (3) | −0.003 (3) |
C33 | 0.046 (4) | 0.100 (6) | 0.066 (5) | −0.008 (4) | 0.008 (3) | −0.009 (4) |
C34 | 0.086 (5) | 0.082 (5) | 0.088 (6) | −0.040 (4) | 0.027 (4) | −0.014 (4) |
C35 | 0.025 (2) | 0.034 (3) | 0.039 (3) | −0.002 (2) | −0.002 (2) | 0.011 (2) |
C36 | 0.030 (2) | 0.033 (3) | 0.047 (3) | 0.001 (2) | −0.006 (2) | 0.007 (2) |
C37 | 0.052 (3) | 0.031 (3) | 0.082 (5) | −0.002 (3) | −0.001 (3) | 0.020 (3) |
C38 | 0.060 (4) | 0.048 (4) | 0.078 (5) | −0.017 (3) | 0.014 (4) | 0.020 (3) |
C39 | 0.040 (3) | 0.059 (4) | 0.062 (4) | −0.007 (3) | 0.014 (3) | 0.011 (3) |
C40 | 0.030 (3) | 0.045 (3) | 0.044 (4) | −0.003 (2) | 0.001 (2) | 0.014 (3) |
C41 | 0.033 (3) | 0.032 (3) | 0.055 (4) | 0.003 (2) | −0.007 (2) | 0.001 (3) |
C42 | 0.063 (4) | 0.043 (3) | 0.060 (4) | 0.001 (3) | −0.009 (3) | −0.004 (3) |
C43 | 0.048 (3) | 0.048 (4) | 0.073 (4) | 0.010 (3) | −0.015 (3) | 0.001 (3) |
C44 | 0.041 (3) | 0.055 (4) | 0.058 (4) | 0.000 (3) | 0.017 (3) | −0.004 (3) |
C45 | 0.063 (4) | 0.071 (5) | 0.081 (5) | 0.025 (3) | 0.023 (4) | 0.012 (4) |
C46 | 0.066 (5) | 0.104 (6) | 0.068 (5) | −0.010 (4) | 0.021 (4) | −0.014 (4) |
C47 | 0.015 (2) | 0.034 (3) | 0.035 (3) | 0.0009 (19) | −0.003 (2) | −0.002 (2) |
C48 | 0.024 (2) | 0.038 (3) | 0.031 (3) | 0.004 (2) | 0.006 (2) | 0.000 (2) |
C49 | 0.038 (3) | 0.050 (3) | 0.032 (3) | −0.001 (3) | 0.005 (2) | 0.008 (3) |
C50 | 0.038 (3) | 0.066 (4) | 0.038 (3) | 0.000 (3) | −0.009 (3) | 0.007 (3) |
C51 | 0.030 (3) | 0.058 (4) | 0.044 (3) | −0.006 (3) | −0.004 (2) | −0.009 (3) |
C52 | 0.024 (2) | 0.037 (3) | 0.039 (3) | 0.000 (2) | 0.003 (2) | −0.007 (2) |
C53 | 0.031 (2) | 0.027 (3) | 0.044 (3) | 0.001 (2) | 0.001 (2) | 0.002 (2) |
C54 | 0.054 (3) | 0.039 (3) | 0.050 (4) | 0.001 (3) | 0.005 (3) | −0.003 (3) |
C55 | 0.058 (4) | 0.032 (3) | 0.051 (4) | −0.001 (3) | 0.000 (3) | 0.005 (3) |
C56 | 0.022 (2) | 0.031 (3) | 0.064 (4) | 0.000 (2) | −0.007 (2) | −0.005 (3) |
C57 | 0.064 (4) | 0.063 (5) | 0.117 (6) | 0.014 (3) | 0.028 (4) | 0.038 (4) |
C58 | 0.133 (7) | 0.049 (4) | 0.088 (6) | 0.028 (4) | −0.010 (5) | −0.018 (4) |
C59 | 0.019 (2) | 0.031 (3) | 0.041 (3) | −0.005 (2) | 0.007 (2) | −0.001 (2) |
C60 | 0.028 (3) | 0.041 (3) | 0.038 (3) | −0.008 (2) | 0.007 (2) | −0.010 (2) |
C61 | 0.046 (3) | 0.047 (4) | 0.071 (5) | −0.003 (3) | 0.007 (3) | −0.021 (3) |
C62 | 0.053 (4) | 0.035 (3) | 0.098 (6) | 0.003 (3) | 0.010 (4) | −0.015 (4) |
C63 | 0.042 (3) | 0.042 (3) | 0.066 (4) | 0.006 (3) | 0.005 (3) | 0.007 (3) |
C64 | 0.023 (2) | 0.034 (3) | 0.055 (4) | 0.003 (2) | 0.005 (2) | 0.004 (3) |
C65 | 0.032 (3) | 0.058 (4) | 0.033 (3) | −0.002 (3) | 0.003 (2) | −0.008 (3) |
C66 | 0.082 (5) | 0.100 (6) | 0.045 (4) | −0.038 (4) | −0.009 (4) | −0.010 (4) |
C67 | 0.050 (4) | 0.067 (4) | 0.065 (4) | −0.011 (3) | 0.012 (3) | 0.006 (3) |
C68 | 0.032 (3) | 0.053 (3) | 0.043 (3) | 0.011 (3) | 0.000 (3) | 0.011 (3) |
C69 | 0.047 (3) | 0.068 (4) | 0.042 (3) | −0.004 (3) | −0.005 (3) | −0.005 (3) |
C70 | 0.050 (3) | 0.087 (5) | 0.049 (4) | 0.023 (3) | 0.007 (3) | 0.027 (4) |
C71 | 0.027 (2) | 0.030 (3) | 0.026 (3) | 0.000 (2) | 0.007 (2) | 0.007 (2) |
C72 | 0.025 (2) | 0.029 (3) | 0.043 (3) | 0.000 (2) | 0.005 (2) | 0.000 (2) |
C73 | 0.030 (3) | 0.041 (3) | 0.045 (3) | −0.009 (2) | 0.006 (2) | 0.007 (3) |
C74 | 0.046 (3) | 0.057 (4) | 0.038 (3) | −0.007 (3) | 0.008 (3) | 0.016 (3) |
C75 | 0.042 (3) | 0.053 (4) | 0.031 (3) | −0.007 (3) | −0.005 (2) | 0.017 (3) |
C76 | 0.031 (3) | 0.041 (3) | 0.032 (3) | −0.003 (2) | −0.003 (2) | 0.009 (2) |
C77 | 0.025 (2) | 0.038 (3) | 0.046 (3) | −0.005 (2) | −0.007 (2) | 0.001 (2) |
C78 | 0.043 (3) | 0.046 (3) | 0.065 (4) | −0.004 (3) | −0.008 (3) | −0.011 (3) |
C79 | 0.028 (3) | 0.050 (3) | 0.064 (4) | 0.004 (2) | −0.005 (3) | 0.001 (3) |
C80 | 0.031 (3) | 0.058 (4) | 0.041 (3) | −0.012 (3) | −0.009 (2) | 0.018 (3) |
C81 | 0.059 (4) | 0.102 (5) | 0.042 (4) | −0.028 (4) | −0.020 (3) | 0.013 (4) |
C82 | 0.034 (3) | 0.092 (5) | 0.071 (4) | 0.005 (3) | 0.000 (3) | 0.017 (4) |
O18 | 0.127 (4) | 0.080 (4) | 0.052 (3) | 0.041 (3) | −0.005 (3) | −0.022 (3) |
C83A | 0.082 (9) | 0.098 (10) | 0.094 (8) | 0.038 (8) | −0.017 (8) | −0.029 (7) |
C84A | 0.21 (2) | 0.142 (17) | 0.129 (11) | 0.094 (15) | −0.056 (12) | −0.103 (11) |
C83B | 0.082 (9) | 0.098 (10) | 0.094 (8) | 0.038 (8) | −0.017 (8) | −0.029 (7) |
C84B | 0.21 (2) | 0.142 (17) | 0.129 (11) | 0.094 (15) | −0.056 (12) | −0.103 (11) |
Cr1—Cr2 | 3.0254 (10) | C34—H34A | 0.9800 |
Cr2—Cl1 | 2.2966 (14) | C34—H34B | 0.9800 |
Cr1—O1 | 1.950 (3) | C34—H34C | 0.9800 |
Cr1—O2 | 1.918 (3) | C35—C36 | 1.385 (7) |
Cr1—O4 | 2.032 (3) | C35—C40 | 1.401 (7) |
Cr1—O5 | 2.011 (3) | C36—C37 | 1.408 (7) |
Cr1—O8 | 2.004 (3) | C36—C41 | 1.519 (7) |
Cr1—O16 | 1.950 (3) | C37—C38 | 1.369 (8) |
Cr2—O1 | 1.963 (3) | C37—H37 | 0.9500 |
Cr2—O2 | 1.992 (3) | C38—C39 | 1.359 (8) |
Cr2—O3 | 2.009 (3) | C38—H38 | 0.9500 |
Cr2—O12 | 1.976 (3) | C39—C40 | 1.397 (7) |
Cr2—O17 | 2.006 (3) | C39—H39 | 0.9500 |
P1—O9 | 1.486 (3) | C40—C44 | 1.517 (7) |
P1—O8 | 1.501 (3) | C41—C43 | 1.518 (7) |
P1—O7 | 1.582 (3) | C41—C42 | 1.524 (7) |
P1—O6 | 1.590 (3) | C41—H41 | 1.0000 |
P2—O13 | 1.478 (3) | C42—H42A | 0.9800 |
P2—O12 | 1.504 (3) | C42—H42B | 0.9800 |
P2—O11 | 1.587 (3) | C42—H42C | 0.9800 |
P2—O10 | 1.589 (3) | C43—H43A | 0.9800 |
P3—O17 | 1.504 (3) | C43—H43B | 0.9800 |
P3—O16 | 1.507 (3) | C43—H43C | 0.9800 |
P3—O15 | 1.575 (3) | C44—C45 | 1.522 (8) |
P3—O14 | 1.578 (3) | C44—C46 | 1.535 (8) |
O1—C1 | 1.417 (5) | C44—H44 | 1.0000 |
O2—C3B | 1.39 (2) | C45—H45A | 0.9800 |
O2—C3A | 1.446 (6) | C45—H45B | 0.9800 |
O3—C5 | 1.430 (6) | C45—H45C | 0.9800 |
O3—H3 | 0.74 (5) | C46—H46A | 0.9800 |
O4—C7 | 1.427 (6) | C46—H46B | 0.9800 |
O4—H4 | 0.78 (5) | C46—H46C | 0.9800 |
O5—C9 | 1.442 (6) | C47—C52 | 1.388 (6) |
O5—H5 | 0.87 (5) | C47—C48 | 1.393 (6) |
O6—C11 | 1.415 (5) | C48—C49 | 1.386 (7) |
O7—C23 | 1.425 (6) | C48—C53 | 1.517 (7) |
O10—C35 | 1.413 (5) | C49—C50 | 1.371 (7) |
O11—C47 | 1.428 (5) | C49—H49 | 0.9500 |
O14—C59 | 1.406 (5) | C50—C51 | 1.368 (8) |
O15—C71 | 1.421 (5) | C50—H50 | 0.9500 |
C1—C2 | 1.500 (7) | C51—C52 | 1.402 (7) |
C1—H1A | 0.9900 | C51—H51 | 0.9500 |
C1—H1B | 0.9900 | C52—C56 | 1.503 (7) |
C2—H2A | 0.9800 | C53—C54 | 1.521 (7) |
C2—H2B | 0.9800 | C53—C55 | 1.522 (7) |
C2—H2C | 0.9800 | C53—H53 | 1.0000 |
C3A—C4A | 1.488 (10) | C54—H54A | 0.9800 |
C3A—H3A | 0.9900 | C54—H54B | 0.9800 |
C3A—H3B | 0.9900 | C54—H54C | 0.9800 |
C4A—H4A | 0.9800 | C55—H55A | 0.9800 |
C4A—H4B | 0.9800 | C55—H55B | 0.9800 |
C4A—H4C | 0.9800 | C55—H55C | 0.9800 |
C3B—C4B | 1.51 (4) | C56—C57 | 1.501 (8) |
C3B—H3C | 0.9900 | C56—C58 | 1.510 (8) |
C3B—H3D | 0.9900 | C56—H56 | 1.0000 |
C4B—H4D | 0.9800 | C57—H57A | 0.9800 |
C4B—H4E | 0.9800 | C57—H57B | 0.9800 |
C4B—H4F | 0.9800 | C57—H57C | 0.9800 |
C5—C6 | 1.494 (7) | C58—H58A | 0.9800 |
C5—H5A | 0.9900 | C58—H58B | 0.9800 |
C5—H5B | 0.9900 | C58—H58C | 0.9800 |
C6—H6A | 0.9800 | C59—C64 | 1.400 (7) |
C6—H6B | 0.9800 | C59—C60 | 1.403 (7) |
C6—H6C | 0.9800 | C60—C61 | 1.385 (7) |
C7—C8B | 1.42 (5) | C60—C65 | 1.514 (7) |
C7—C8A | 1.469 (16) | C61—C62 | 1.369 (9) |
C7—H7A | 0.9900 | C61—H61 | 0.9500 |
C7—H7B | 0.9900 | C62—C63 | 1.385 (9) |
C8A—H8A | 0.9800 | C62—H62 | 0.9500 |
C8A—H8B | 0.9800 | C63—C64 | 1.384 (7) |
C8A—H8C | 0.9800 | C63—H63 | 0.9500 |
C8B—H8D | 0.9800 | C64—C68 | 1.519 (8) |
C8B—H8E | 0.9800 | C65—C67 | 1.519 (7) |
C8B—H8F | 0.9800 | C65—C66 | 1.526 (7) |
C9—C10 | 1.507 (7) | C65—H65 | 1.0000 |
C9—H9A | 0.9900 | C66—H66A | 0.9800 |
C9—H9B | 0.9900 | C66—H66B | 0.9800 |
C10—H10A | 0.9800 | C66—H66C | 0.9800 |
C10—H10B | 0.9800 | C67—H67A | 0.9800 |
C10—H10C | 0.9800 | C67—H67B | 0.9800 |
C11—C16 | 1.395 (7) | C67—H67C | 0.9800 |
C11—C12 | 1.397 (7) | C68—C70 | 1.525 (7) |
C12—C13 | 1.391 (7) | C68—C69 | 1.542 (7) |
C12—C17 | 1.524 (7) | C68—H68 | 1.0000 |
C13—C14 | 1.362 (9) | C69—H69A | 0.9800 |
C13—H13 | 0.9500 | C69—H69B | 0.9800 |
C14—C15 | 1.363 (10) | C69—H69C | 0.9800 |
C14—H14 | 0.9500 | C70—H70A | 0.9800 |
C15—C16 | 1.400 (8) | C70—H70B | 0.9800 |
C15—H15 | 0.9500 | C70—H70C | 0.9800 |
C16—C20 | 1.517 (8) | C71—C76 | 1.380 (6) |
C17—C19 | 1.519 (8) | C71—C72 | 1.405 (6) |
C17—C18 | 1.535 (7) | C72—C73 | 1.381 (7) |
C17—H17 | 1.0000 | C72—C77 | 1.512 (7) |
C18—H18A | 0.9800 | C73—C74 | 1.375 (7) |
C18—H18B | 0.9800 | C73—H73 | 0.9500 |
C18—H18C | 0.9800 | C74—C75 | 1.375 (7) |
C19—H19A | 0.9800 | C74—H74 | 0.9500 |
C19—H19B | 0.9800 | C75—C76 | 1.395 (7) |
C19—H19C | 0.9800 | C75—H75 | 0.9500 |
C20—C22 | 1.510 (8) | C76—C80 | 1.529 (7) |
C20—C21 | 1.528 (8) | C77—C78 | 1.528 (7) |
C20—H20 | 1.0000 | C77—C79 | 1.532 (7) |
C21—H21A | 0.9800 | C77—H77 | 1.0000 |
C21—H21B | 0.9800 | C78—H78A | 0.9800 |
C21—H21C | 0.9800 | C78—H78B | 0.9800 |
C22—H22A | 0.9800 | C78—H78C | 0.9800 |
C22—H22B | 0.9800 | C79—H79A | 0.9800 |
C22—H22C | 0.9800 | C79—H79B | 0.9800 |
C23—C24 | 1.391 (7) | C79—H79C | 0.9800 |
C23—C28 | 1.393 (7) | C80—C81 | 1.496 (8) |
C24—C25 | 1.404 (8) | C80—C82 | 1.523 (8) |
C24—C29 | 1.513 (8) | C80—H80 | 1.0000 |
C25—C26 | 1.361 (9) | C81—H81A | 0.9800 |
C25—H25 | 0.9500 | C81—H81B | 0.9800 |
C26—C27 | 1.377 (10) | C81—H81C | 0.9800 |
C26—H26 | 0.9500 | C82—H82A | 0.9800 |
C27—C28 | 1.396 (8) | C82—H82B | 0.9800 |
C27—H27 | 0.9500 | C82—H82C | 0.9800 |
C28—C32 | 1.498 (8) | O18—C83A | 1.357 (10) |
C29—C30 | 1.512 (8) | O18—C83B | 1.360 (15) |
C29—C31 | 1.520 (9) | O18—H18 | 0.89 (9) |
C29—H29 | 1.0000 | C83A—C84A | 1.455 (16) |
C30—H30A | 0.9800 | C83A—H83A | 0.9900 |
C30—H30B | 0.9800 | C83A—H83B | 0.9900 |
C30—H30C | 0.9800 | C84A—H84A | 0.9800 |
C31—H31A | 0.9800 | C84A—H84B | 0.9800 |
C31—H31B | 0.9800 | C84A—H84C | 0.9800 |
C31—H31C | 0.9800 | C83B—C84B | 1.456 (19) |
C32—C33 | 1.517 (8) | C83B—H83C | 0.9900 |
C32—C34 | 1.537 (8) | C83B—H83D | 0.9900 |
C32—H32 | 1.0000 | C84B—H84D | 0.9800 |
C33—H33A | 0.9800 | C84B—H84E | 0.9800 |
C33—H33B | 0.9800 | C84B—H84F | 0.9800 |
C33—H33C | 0.9800 | ||
O2—Cr1—O16 | 92.27 (12) | C33—C32—C34 | 110.3 (5) |
O2—Cr1—O1 | 78.15 (12) | C28—C32—H32 | 107.8 |
O16—Cr1—O1 | 92.23 (12) | C33—C32—H32 | 107.8 |
O2—Cr1—O8 | 97.22 (12) | C34—C32—H32 | 107.8 |
O16—Cr1—O8 | 87.92 (12) | C32—C33—H33A | 109.5 |
O1—Cr1—O8 | 175.38 (13) | C32—C33—H33B | 109.5 |
O2—Cr1—O5 | 94.85 (14) | H33A—C33—H33B | 109.5 |
O16—Cr1—O5 | 172.65 (13) | C32—C33—H33C | 109.5 |
O1—Cr1—O5 | 90.99 (13) | H33A—C33—H33C | 109.5 |
O8—Cr1—O5 | 89.40 (13) | H33B—C33—H33C | 109.5 |
O2—Cr1—O4 | 172.19 (14) | C32—C34—H34A | 109.5 |
O16—Cr1—O4 | 88.74 (14) | C32—C34—H34B | 109.5 |
O1—Cr1—O4 | 94.07 (13) | H34A—C34—H34B | 109.5 |
O8—Cr1—O4 | 90.55 (14) | C32—C34—H34C | 109.5 |
O5—Cr1—O4 | 84.45 (14) | H34A—C34—H34C | 109.5 |
O2—Cr1—Cr2 | 40.22 (9) | H34B—C34—H34C | 109.5 |
O16—Cr1—Cr2 | 84.32 (9) | C36—C35—C40 | 123.7 (5) |
O1—Cr1—Cr2 | 39.51 (9) | C36—C35—O10 | 118.6 (4) |
O8—Cr1—Cr2 | 135.99 (9) | C40—C35—O10 | 117.6 (4) |
O5—Cr1—Cr2 | 102.32 (10) | C35—C36—C37 | 116.2 (5) |
O4—Cr1—Cr2 | 132.34 (11) | C35—C36—C41 | 125.2 (4) |
O1—Cr2—O12 | 91.50 (12) | C37—C36—C41 | 118.5 (5) |
O1—Cr2—O2 | 76.12 (12) | C38—C37—C36 | 121.5 (5) |
O12—Cr2—O2 | 91.26 (12) | C38—C37—H37 | 119.3 |
O1—Cr2—O17 | 90.08 (12) | C36—C37—H37 | 119.3 |
O12—Cr2—O17 | 178.35 (13) | C39—C38—C37 | 120.4 (5) |
O2—Cr2—O17 | 89.54 (12) | C39—C38—H38 | 119.8 |
O1—Cr2—O3 | 166.98 (14) | C37—C38—H38 | 119.8 |
O12—Cr2—O3 | 87.91 (12) | C38—C39—C40 | 121.7 (5) |
O2—Cr2—O3 | 90.88 (13) | C38—C39—H39 | 119.1 |
O17—Cr2—O3 | 90.64 (12) | C40—C39—H39 | 119.1 |
O1—Cr2—Cl1 | 101.26 (10) | C39—C40—C35 | 116.4 (5) |
O12—Cr2—Cl1 | 89.48 (10) | C39—C40—C44 | 120.2 (5) |
O2—Cr2—Cl1 | 177.30 (10) | C35—C40—C44 | 123.3 (4) |
O17—Cr2—Cl1 | 89.78 (9) | C43—C41—C36 | 111.0 (5) |
O3—Cr2—Cl1 | 91.74 (11) | C43—C41—C42 | 110.9 (5) |
O1—Cr2—Cr1 | 39.21 (9) | C36—C41—C42 | 112.9 (4) |
O12—Cr2—Cr1 | 100.03 (9) | C43—C41—H41 | 107.2 |
O2—Cr2—Cr1 | 38.42 (9) | C36—C41—H41 | 107.2 |
O17—Cr2—Cr1 | 81.48 (9) | C42—C41—H41 | 107.2 |
O3—Cr2—Cr1 | 128.21 (10) | C41—C42—H42A | 109.5 |
Cl1—Cr2—Cr1 | 138.88 (5) | C41—C42—H42B | 109.5 |
O9—P1—O8 | 114.40 (19) | H42A—C42—H42B | 109.5 |
O9—P1—O7 | 113.80 (19) | C41—C42—H42C | 109.5 |
O8—P1—O7 | 105.85 (18) | H42A—C42—H42C | 109.5 |
O9—P1—O6 | 110.75 (18) | H42B—C42—H42C | 109.5 |
O8—P1—O6 | 110.79 (18) | C41—C43—H43A | 109.5 |
O7—P1—O6 | 100.29 (18) | C41—C43—H43B | 109.5 |
O13—P2—O12 | 116.04 (18) | H43A—C43—H43B | 109.5 |
O13—P2—O11 | 112.08 (17) | C41—C43—H43C | 109.5 |
O12—P2—O11 | 110.66 (16) | H43A—C43—H43C | 109.5 |
O13—P2—O10 | 114.74 (17) | H43B—C43—H43C | 109.5 |
O12—P2—O10 | 102.15 (17) | C40—C44—C45 | 111.2 (5) |
O11—P2—O10 | 99.61 (17) | C40—C44—C46 | 109.6 (5) |
O17—P3—O16 | 114.73 (17) | C45—C44—C46 | 110.7 (5) |
O17—P3—O15 | 113.65 (17) | C40—C44—H44 | 108.4 |
O16—P3—O15 | 104.55 (17) | C45—C44—H44 | 108.4 |
O17—P3—O14 | 109.99 (17) | C46—C44—H44 | 108.4 |
O16—P3—O14 | 110.52 (16) | C44—C45—H45A | 109.5 |
O15—P3—O14 | 102.64 (16) | C44—C45—H45B | 109.5 |
C1—O1—Cr1 | 127.1 (3) | H45A—C45—H45B | 109.5 |
C1—O1—Cr2 | 129.2 (3) | C44—C45—H45C | 109.5 |
Cr1—O1—Cr2 | 101.28 (13) | H45A—C45—H45C | 109.5 |
C3B—O2—Cr1 | 131.6 (9) | H45B—C45—H45C | 109.5 |
C3A—O2—Cr1 | 121.2 (3) | C44—C46—H46A | 109.5 |
C3B—O2—Cr2 | 122.4 (9) | C44—C46—H46B | 109.5 |
C3A—O2—Cr2 | 123.5 (3) | H46A—C46—H46B | 109.5 |
Cr1—O2—Cr2 | 101.36 (14) | C44—C46—H46C | 109.5 |
C5—O3—Cr2 | 127.3 (3) | H46A—C46—H46C | 109.5 |
C5—O3—H3 | 113 (4) | H46B—C46—H46C | 109.5 |
Cr2—O3—H3 | 107 (4) | C52—C47—C48 | 124.2 (4) |
C7—O4—Cr1 | 125.5 (3) | C52—C47—O11 | 118.9 (4) |
C7—O4—H4 | 113 (4) | C48—C47—O11 | 116.4 (4) |
Cr1—O4—H4 | 104 (4) | C49—C48—C47 | 116.6 (4) |
C9—O5—Cr1 | 129.8 (3) | C49—C48—C53 | 121.6 (4) |
C9—O5—H5 | 112 (3) | C47—C48—C53 | 121.8 (4) |
Cr1—O5—H5 | 109 (3) | C50—C49—C48 | 121.2 (5) |
C11—O6—P1 | 121.8 (3) | C50—C49—H49 | 119.4 |
C23—O7—P1 | 122.0 (3) | C48—C49—H49 | 119.4 |
P1—O8—Cr1 | 133.41 (18) | C51—C50—C49 | 120.9 (5) |
C35—O10—P2 | 125.7 (3) | C51—C50—H50 | 119.6 |
C47—O11—P2 | 126.2 (3) | C49—C50—H50 | 119.6 |
P2—O12—Cr2 | 134.04 (19) | C50—C51—C52 | 121.1 (5) |
C59—O14—P3 | 123.2 (3) | C50—C51—H51 | 119.5 |
C71—O15—P3 | 129.6 (3) | C52—C51—H51 | 119.5 |
P3—O16—Cr1 | 127.15 (17) | C47—C52—C51 | 116.1 (5) |
P3—O17—Cr2 | 127.97 (18) | C47—C52—C56 | 123.1 (4) |
O1—C1—C2 | 112.5 (4) | C51—C52—C56 | 120.8 (4) |
O1—C1—H1A | 109.1 | C48—C53—C54 | 110.1 (4) |
C2—C1—H1A | 109.1 | C48—C53—C55 | 112.9 (4) |
O1—C1—H1B | 109.1 | C54—C53—C55 | 111.5 (4) |
C2—C1—H1B | 109.1 | C48—C53—H53 | 107.4 |
H1A—C1—H1B | 107.8 | C54—C53—H53 | 107.4 |
C1—C2—H2A | 109.5 | C55—C53—H53 | 107.4 |
C1—C2—H2B | 109.5 | C53—C54—H54A | 109.5 |
H2A—C2—H2B | 109.5 | C53—C54—H54B | 109.5 |
C1—C2—H2C | 109.5 | H54A—C54—H54B | 109.5 |
H2A—C2—H2C | 109.5 | C53—C54—H54C | 109.5 |
H2B—C2—H2C | 109.5 | H54A—C54—H54C | 109.5 |
O2—C3A—C4A | 111.8 (5) | H54B—C54—H54C | 109.5 |
O2—C3A—H3A | 109.3 | C53—C55—H55A | 109.5 |
C4A—C3A—H3A | 109.3 | C53—C55—H55B | 109.5 |
O2—C3A—H3B | 109.3 | H55A—C55—H55B | 109.5 |
C4A—C3A—H3B | 109.3 | C53—C55—H55C | 109.5 |
H3A—C3A—H3B | 107.9 | H55A—C55—H55C | 109.5 |
C3A—C4A—H4A | 109.5 | H55B—C55—H55C | 109.5 |
C3A—C4A—H4B | 109.5 | C57—C56—C52 | 112.0 (4) |
H4A—C4A—H4B | 109.5 | C57—C56—C58 | 109.4 (6) |
C3A—C4A—H4C | 109.5 | C52—C56—C58 | 111.6 (5) |
H4A—C4A—H4C | 109.5 | C57—C56—H56 | 107.9 |
H4B—C4A—H4C | 109.5 | C52—C56—H56 | 107.9 |
O2—C3B—C4B | 113.8 (18) | C58—C56—H56 | 107.9 |
O2—C3B—H3C | 108.8 | C56—C57—H57A | 109.5 |
C4B—C3B—H3C | 108.8 | C56—C57—H57B | 109.5 |
O2—C3B—H3D | 108.8 | H57A—C57—H57B | 109.5 |
C4B—C3B—H3D | 108.8 | C56—C57—H57C | 109.5 |
H3C—C3B—H3D | 107.7 | H57A—C57—H57C | 109.5 |
C3B—C4B—H4D | 109.5 | H57B—C57—H57C | 109.5 |
C3B—C4B—H4E | 109.5 | C56—C58—H58A | 109.5 |
H4D—C4B—H4E | 109.5 | C56—C58—H58B | 109.5 |
C3B—C4B—H4F | 109.5 | H58A—C58—H58B | 109.5 |
H4D—C4B—H4F | 109.5 | C56—C58—H58C | 109.5 |
H4E—C4B—H4F | 109.5 | H58A—C58—H58C | 109.5 |
O3—C5—C6 | 110.8 (4) | H58B—C58—H58C | 109.5 |
O3—C5—H5A | 109.5 | C64—C59—C60 | 123.8 (5) |
C6—C5—H5A | 109.5 | C64—C59—O14 | 118.2 (4) |
O3—C5—H5B | 109.5 | C60—C59—O14 | 117.9 (4) |
C6—C5—H5B | 109.5 | C61—C60—C59 | 116.3 (5) |
H5A—C5—H5B | 108.1 | C61—C60—C65 | 123.0 (5) |
C5—C6—H6A | 109.5 | C59—C60—C65 | 120.6 (5) |
C5—C6—H6B | 109.5 | C62—C61—C60 | 121.9 (6) |
H6A—C6—H6B | 109.5 | C62—C61—H61 | 119.0 |
C5—C6—H6C | 109.5 | C60—C61—H61 | 119.0 |
H6A—C6—H6C | 109.5 | C61—C62—C63 | 119.9 (6) |
H6B—C6—H6C | 109.5 | C61—C62—H62 | 120.0 |
C8B—C7—O4 | 108.6 (19) | C63—C62—H62 | 120.0 |
O4—C7—C8A | 114.6 (7) | C64—C63—C62 | 121.9 (6) |
O4—C7—H7A | 108.6 | C64—C63—H63 | 119.1 |
C8A—C7—H7A | 108.6 | C62—C63—H63 | 119.1 |
O4—C7—H7B | 108.6 | C63—C64—C59 | 116.1 (5) |
C8A—C7—H7B | 108.6 | C63—C64—C68 | 122.4 (5) |
H7A—C7—H7B | 107.6 | C59—C64—C68 | 121.5 (4) |
C7—C8A—H8A | 109.5 | C60—C65—C67 | 110.3 (4) |
C7—C8A—H8B | 109.5 | C60—C65—C66 | 113.0 (5) |
H8A—C8A—H8B | 109.5 | C67—C65—C66 | 110.5 (5) |
C7—C8A—H8C | 109.5 | C60—C65—H65 | 107.6 |
H8A—C8A—H8C | 109.5 | C67—C65—H65 | 107.6 |
H8B—C8A—H8C | 109.5 | C66—C65—H65 | 107.6 |
C7—C8B—H8D | 109.5 | C65—C66—H66A | 109.5 |
C7—C8B—H8E | 109.5 | C65—C66—H66B | 109.5 |
H8D—C8B—H8E | 109.5 | H66A—C66—H66B | 109.5 |
C7—C8B—H8F | 109.5 | C65—C66—H66C | 109.5 |
H8D—C8B—H8F | 109.5 | H66A—C66—H66C | 109.5 |
H8E—C8B—H8F | 109.5 | H66B—C66—H66C | 109.5 |
O5—C9—C10 | 109.7 (4) | C65—C67—H67A | 109.5 |
O5—C9—H9A | 109.7 | C65—C67—H67B | 109.5 |
C10—C9—H9A | 109.7 | H67A—C67—H67B | 109.5 |
O5—C9—H9B | 109.7 | C65—C67—H67C | 109.5 |
C10—C9—H9B | 109.7 | H67A—C67—H67C | 109.5 |
H9A—C9—H9B | 108.2 | H67B—C67—H67C | 109.5 |
C9—C10—H10A | 109.5 | C64—C68—C70 | 114.8 (5) |
C9—C10—H10B | 109.5 | C64—C68—C69 | 109.9 (4) |
H10A—C10—H10B | 109.5 | C70—C68—C69 | 108.8 (5) |
C9—C10—H10C | 109.5 | C64—C68—H68 | 107.7 |
H10A—C10—H10C | 109.5 | C70—C68—H68 | 107.7 |
H10B—C10—H10C | 109.5 | C69—C68—H68 | 107.7 |
C16—C11—C12 | 123.5 (5) | C68—C69—H69A | 109.5 |
C16—C11—O6 | 119.1 (5) | C68—C69—H69B | 109.5 |
C12—C11—O6 | 117.2 (4) | H69A—C69—H69B | 109.5 |
C13—C12—C11 | 116.5 (5) | C68—C69—H69C | 109.5 |
C13—C12—C17 | 122.7 (5) | H69A—C69—H69C | 109.5 |
C11—C12—C17 | 120.6 (4) | H69B—C69—H69C | 109.5 |
C14—C13—C12 | 121.6 (6) | C68—C70—H70A | 109.5 |
C14—C13—H13 | 119.2 | C68—C70—H70B | 109.5 |
C12—C13—H13 | 119.2 | H70A—C70—H70B | 109.5 |
C13—C14—C15 | 120.5 (6) | C68—C70—H70C | 109.5 |
C13—C14—H14 | 119.7 | H70A—C70—H70C | 109.5 |
C15—C14—H14 | 119.7 | H70B—C70—H70C | 109.5 |
C14—C15—C16 | 121.6 (6) | C76—C71—C72 | 123.6 (4) |
C14—C15—H15 | 119.2 | C76—C71—O15 | 118.5 (4) |
C16—C15—H15 | 119.2 | C72—C71—O15 | 117.6 (4) |
C11—C16—C15 | 116.1 (5) | C73—C72—C71 | 116.4 (4) |
C11—C16—C20 | 123.3 (5) | C73—C72—C77 | 121.3 (4) |
C15—C16—C20 | 120.4 (5) | C71—C72—C77 | 122.1 (4) |
C19—C17—C12 | 113.5 (5) | C74—C73—C72 | 122.0 (5) |
C19—C17—C18 | 108.8 (5) | C74—C73—H73 | 119.0 |
C12—C17—C18 | 109.0 (4) | C72—C73—H73 | 119.0 |
C19—C17—H17 | 108.5 | C75—C74—C73 | 119.7 (5) |
C12—C17—H17 | 108.5 | C75—C74—H74 | 120.1 |
C18—C17—H17 | 108.5 | C73—C74—H74 | 120.1 |
C17—C18—H18A | 109.5 | C74—C75—C76 | 121.4 (5) |
C17—C18—H18B | 109.5 | C74—C75—H75 | 119.3 |
H18A—C18—H18B | 109.5 | C76—C75—H75 | 119.3 |
C17—C18—H18C | 109.5 | C71—C76—C75 | 116.8 (4) |
H18A—C18—H18C | 109.5 | C71—C76—C80 | 122.0 (4) |
H18B—C18—H18C | 109.5 | C75—C76—C80 | 120.9 (4) |
C17—C19—H19A | 109.5 | C72—C77—C78 | 109.7 (4) |
C17—C19—H19B | 109.5 | C72—C77—C79 | 112.1 (4) |
H19A—C19—H19B | 109.5 | C78—C77—C79 | 111.2 (4) |
C17—C19—H19C | 109.5 | C72—C77—H77 | 107.9 |
H19A—C19—H19C | 109.5 | C78—C77—H77 | 107.9 |
H19B—C19—H19C | 109.5 | C79—C77—H77 | 107.9 |
C22—C20—C16 | 114.8 (6) | C77—C78—H78A | 109.5 |
C22—C20—C21 | 110.1 (5) | C77—C78—H78B | 109.5 |
C16—C20—C21 | 110.2 (5) | H78A—C78—H78B | 109.5 |
C22—C20—H20 | 107.1 | C77—C78—H78C | 109.5 |
C16—C20—H20 | 107.1 | H78A—C78—H78C | 109.5 |
C21—C20—H20 | 107.1 | H78B—C78—H78C | 109.5 |
C20—C21—H21A | 109.5 | C77—C79—H79A | 109.5 |
C20—C21—H21B | 109.5 | C77—C79—H79B | 109.5 |
H21A—C21—H21B | 109.5 | H79A—C79—H79B | 109.5 |
C20—C21—H21C | 109.5 | C77—C79—H79C | 109.5 |
H21A—C21—H21C | 109.5 | H79A—C79—H79C | 109.5 |
H21B—C21—H21C | 109.5 | H79B—C79—H79C | 109.5 |
C20—C22—H22A | 109.5 | C81—C80—C82 | 110.8 (5) |
C20—C22—H22B | 109.5 | C81—C80—C76 | 114.4 (5) |
H22A—C22—H22B | 109.5 | C82—C80—C76 | 109.0 (5) |
C20—C22—H22C | 109.5 | C81—C80—H80 | 107.5 |
H22A—C22—H22C | 109.5 | C82—C80—H80 | 107.5 |
H22B—C22—H22C | 109.5 | C76—C80—H80 | 107.5 |
C24—C23—C28 | 124.1 (5) | C80—C81—H81A | 109.5 |
C24—C23—O7 | 117.3 (4) | C80—C81—H81B | 109.5 |
C28—C23—O7 | 118.5 (5) | H81A—C81—H81B | 109.5 |
C23—C24—C25 | 116.5 (5) | C80—C81—H81C | 109.5 |
C23—C24—C29 | 122.7 (5) | H81A—C81—H81C | 109.5 |
C25—C24—C29 | 120.5 (5) | H81B—C81—H81C | 109.5 |
C26—C25—C24 | 121.6 (6) | C80—C82—H82A | 109.5 |
C26—C25—H25 | 119.2 | C80—C82—H82B | 109.5 |
C24—C25—H25 | 119.2 | H82A—C82—H82B | 109.5 |
C25—C26—C27 | 119.3 (6) | C80—C82—H82C | 109.5 |
C25—C26—H26 | 120.4 | H82A—C82—H82C | 109.5 |
C27—C26—H26 | 120.4 | H82B—C82—H82C | 109.5 |
C26—C27—C28 | 122.9 (6) | C83A—O18—H18 | 105 (6) |
C26—C27—H27 | 118.5 | C83B—O18—H18 | 118 (6) |
C28—C27—H27 | 118.5 | O18—C83A—C84A | 116.3 (12) |
C23—C28—C27 | 115.2 (6) | O18—C83A—H83A | 108.2 |
C23—C28—C32 | 123.4 (5) | C84A—C83A—H83A | 108.2 |
C27—C28—C32 | 121.3 (6) | O18—C83A—H83B | 108.2 |
C30—C29—C24 | 109.9 (5) | C84A—C83A—H83B | 108.2 |
C30—C29—C31 | 111.1 (6) | H83A—C83A—H83B | 107.4 |
C24—C29—C31 | 113.1 (5) | C83A—C84A—H84A | 109.5 |
C30—C29—H29 | 107.5 | C83A—C84A—H84B | 109.5 |
C24—C29—H29 | 107.5 | H84A—C84A—H84B | 109.5 |
C31—C29—H29 | 107.5 | C83A—C84A—H84C | 109.5 |
C29—C30—H30A | 109.5 | H84A—C84A—H84C | 109.5 |
C29—C30—H30B | 109.5 | H84B—C84A—H84C | 109.5 |
H30A—C30—H30B | 109.5 | O18—C83B—C84B | 104 (2) |
C29—C30—H30C | 109.5 | O18—C83B—H83C | 111.0 |
H30A—C30—H30C | 109.5 | C84B—C83B—H83C | 111.0 |
H30B—C30—H30C | 109.5 | O18—C83B—H83D | 111.0 |
C29—C31—H31A | 109.5 | C84B—C83B—H83D | 111.0 |
C29—C31—H31B | 109.5 | H83C—C83B—H83D | 109.0 |
H31A—C31—H31B | 109.5 | C83B—C84B—H84D | 109.5 |
C29—C31—H31C | 109.5 | C83B—C84B—H84E | 109.5 |
H31A—C31—H31C | 109.5 | H84D—C84B—H84E | 109.5 |
H31B—C31—H31C | 109.5 | C83B—C84B—H84F | 109.5 |
C28—C32—C33 | 112.5 (5) | H84D—C84B—H84F | 109.5 |
C28—C32—C34 | 110.4 (6) | H84E—C84B—H84F | 109.5 |
O9—P1—O6—C11 | 40.9 (4) | C40—C35—C36—C41 | 175.4 (5) |
O8—P1—O6—C11 | −87.2 (4) | O10—C35—C36—C41 | 0.4 (7) |
O7—P1—O6—C11 | 161.4 (3) | C35—C36—C37—C38 | 0.3 (8) |
O9—P1—O7—C23 | 52.0 (4) | C41—C36—C37—C38 | −176.7 (5) |
O8—P1—O7—C23 | 178.5 (3) | C36—C37—C38—C39 | 0.6 (10) |
O6—P1—O7—C23 | −66.3 (4) | C37—C38—C39—C40 | −0.5 (10) |
O9—P1—O8—Cr1 | 21.8 (3) | C38—C39—C40—C35 | −0.5 (8) |
O7—P1—O8—Cr1 | −104.3 (3) | C38—C39—C40—C44 | 177.4 (6) |
O6—P1—O8—Cr1 | 147.8 (2) | C36—C35—C40—C39 | 1.4 (8) |
O13—P2—O10—C35 | 62.0 (4) | O10—C35—C40—C39 | 176.5 (4) |
O12—P2—O10—C35 | −171.6 (3) | C36—C35—C40—C44 | −176.3 (5) |
O11—P2—O10—C35 | −57.9 (4) | O10—C35—C40—C44 | −1.3 (7) |
O13—P2—O11—C47 | 33.0 (4) | C35—C36—C41—C43 | −116.5 (6) |
O12—P2—O11—C47 | −98.2 (3) | C37—C36—C41—C43 | 60.2 (6) |
O10—P2—O11—C47 | 154.8 (3) | C35—C36—C41—C42 | 118.2 (6) |
O13—P2—O12—Cr2 | 11.6 (3) | C37—C36—C41—C42 | −65.0 (6) |
O11—P2—O12—Cr2 | 140.8 (2) | C39—C40—C44—C45 | 66.8 (7) |
O10—P2—O12—Cr2 | −114.0 (3) | C35—C40—C44—C45 | −115.5 (6) |
O17—P3—O14—C59 | 31.3 (4) | C39—C40—C44—C46 | −55.8 (7) |
O16—P3—O14—C59 | −96.4 (4) | C35—C40—C44—C46 | 121.9 (6) |
O15—P3—O14—C59 | 152.5 (3) | P2—O11—C47—C52 | −88.1 (5) |
O17—P3—O15—C71 | 90.3 (4) | P2—O11—C47—C48 | 98.9 (4) |
O16—P3—O15—C71 | −143.9 (3) | C52—C47—C48—C49 | 0.4 (7) |
O14—P3—O15—C71 | −28.5 (4) | O11—C47—C48—C49 | 173.0 (4) |
O17—P3—O16—Cr1 | 24.0 (3) | C52—C47—C48—C53 | −176.8 (4) |
O15—P3—O16—Cr1 | −101.2 (2) | O11—C47—C48—C53 | −4.2 (6) |
O14—P3—O16—Cr1 | 149.02 (19) | C47—C48—C49—C50 | −0.1 (7) |
O16—P3—O17—Cr2 | −24.5 (3) | C53—C48—C49—C50 | 177.1 (5) |
O15—P3—O17—Cr2 | 95.7 (2) | C48—C49—C50—C51 | 0.3 (8) |
O14—P3—O17—Cr2 | −149.9 (2) | C49—C50—C51—C52 | −0.8 (8) |
Cr1—O1—C1—C2 | 77.6 (5) | C48—C47—C52—C51 | −0.9 (7) |
Cr2—O1—C1—C2 | −123.6 (4) | O11—C47—C52—C51 | −173.3 (4) |
Cr1—O2—C3A—C4A | −130.0 (5) | C48—C47—C52—C56 | 177.6 (5) |
Cr2—O2—C3A—C4A | 97.4 (6) | O11—C47—C52—C56 | 5.2 (7) |
Cr1—O2—C3B—C4B | 101.9 (19) | C50—C51—C52—C47 | 1.0 (7) |
Cr2—O2—C3B—C4B | −106.8 (18) | C50—C51—C52—C56 | −177.5 (5) |
Cr2—O3—C5—C6 | −171.5 (4) | C49—C48—C53—C54 | −95.1 (5) |
Cr1—O4—C7—C8B | −140 (3) | C47—C48—C53—C54 | 82.0 (5) |
Cr1—O4—C7—C8A | −169.0 (13) | C49—C48—C53—C55 | 30.2 (6) |
Cr1—O5—C9—C10 | 149.0 (4) | C47—C48—C53—C55 | −152.7 (4) |
P1—O6—C11—C16 | −80.6 (5) | C47—C52—C56—C57 | −105.3 (6) |
P1—O6—C11—C12 | 103.8 (4) | C51—C52—C56—C57 | 73.0 (7) |
C16—C11—C12—C13 | 3.5 (8) | C47—C52—C56—C58 | 131.5 (6) |
O6—C11—C12—C13 | 178.8 (4) | C51—C52—C56—C58 | −50.1 (7) |
C16—C11—C12—C17 | −172.0 (5) | P3—O14—C59—C64 | 89.1 (4) |
O6—C11—C12—C17 | 3.3 (7) | P3—O14—C59—C60 | −93.7 (4) |
C11—C12—C13—C14 | −0.4 (9) | C64—C59—C60—C61 | −2.7 (7) |
C17—C12—C13—C14 | 175.0 (6) | O14—C59—C60—C61 | −179.8 (4) |
C12—C13—C14—C15 | −2.4 (11) | C64—C59—C60—C65 | 173.7 (4) |
C13—C14—C15—C16 | 2.2 (11) | O14—C59—C60—C65 | −3.4 (6) |
C12—C11—C16—C15 | −3.6 (8) | C59—C60—C61—C62 | −0.2 (8) |
O6—C11—C16—C15 | −178.9 (5) | C65—C60—C61—C62 | −176.5 (5) |
C12—C11—C16—C20 | 171.1 (5) | C60—C61—C62—C63 | 1.6 (9) |
O6—C11—C16—C20 | −4.2 (7) | C61—C62—C63—C64 | −0.3 (9) |
C14—C15—C16—C11 | 0.7 (9) | C62—C63—C64—C59 | −2.3 (8) |
C14—C15—C16—C20 | −174.2 (6) | C62—C63—C64—C68 | 174.2 (5) |
C13—C12—C17—C19 | 18.1 (7) | C60—C59—C64—C63 | 3.9 (7) |
C11—C12—C17—C19 | −166.7 (5) | O14—C59—C64—C63 | −179.0 (4) |
C13—C12—C17—C18 | −103.4 (6) | C60—C59—C64—C68 | −172.7 (4) |
C11—C12—C17—C18 | 71.8 (6) | O14—C59—C64—C68 | 4.4 (6) |
C11—C16—C20—C22 | 132.3 (6) | C61—C60—C65—C67 | 96.9 (6) |
C15—C16—C20—C22 | −53.2 (7) | C59—C60—C65—C67 | −79.3 (6) |
C11—C16—C20—C21 | −102.7 (6) | C61—C60—C65—C66 | −27.4 (7) |
C15—C16—C20—C21 | 71.7 (7) | C59—C60—C65—C66 | 156.5 (5) |
P1—O7—C23—C24 | 100.7 (5) | C63—C64—C68—C70 | 19.3 (7) |
P1—O7—C23—C28 | −83.1 (5) | C59—C64—C68—C70 | −164.3 (4) |
C28—C23—C24—C25 | 5.4 (8) | C63—C64—C68—C69 | −103.7 (6) |
O7—C23—C24—C25 | −178.6 (5) | C59—C64—C68—C69 | 72.7 (6) |
C28—C23—C24—C29 | −168.4 (5) | P3—O15—C71—C76 | −97.4 (5) |
O7—C23—C24—C29 | 7.6 (7) | P3—O15—C71—C72 | 88.6 (5) |
C23—C24—C25—C26 | −0.4 (9) | C76—C71—C72—C73 | 2.5 (7) |
C29—C24—C25—C26 | 173.5 (6) | O15—C71—C72—C73 | 176.2 (4) |
C24—C25—C26—C27 | −5.0 (11) | C76—C71—C72—C77 | −173.1 (5) |
C25—C26—C27—C28 | 5.9 (12) | O15—C71—C72—C77 | 0.6 (7) |
C24—C23—C28—C27 | −4.5 (8) | C71—C72—C73—C74 | −0.1 (8) |
O7—C23—C28—C27 | 179.5 (5) | C77—C72—C73—C74 | 175.6 (5) |
C24—C23—C28—C32 | 171.1 (5) | C72—C73—C74—C75 | −2.0 (9) |
O7—C23—C28—C32 | −4.8 (8) | C73—C74—C75—C76 | 1.9 (9) |
C26—C27—C28—C23 | −1.3 (10) | C72—C71—C76—C75 | −2.7 (8) |
C26—C27—C28—C32 | −177.0 (6) | O15—C71—C76—C75 | −176.3 (4) |
C23—C24—C29—C30 | 96.1 (6) | C72—C71—C76—C80 | 172.1 (5) |
C25—C24—C29—C30 | −77.4 (7) | O15—C71—C76—C80 | −1.5 (7) |
C23—C24—C29—C31 | −139.1 (6) | C74—C75—C76—C71 | 0.4 (8) |
C25—C24—C29—C31 | 47.4 (8) | C74—C75—C76—C80 | −174.5 (5) |
C23—C28—C32—C33 | 128.1 (6) | C73—C72—C77—C78 | −76.5 (6) |
C27—C28—C32—C33 | −56.5 (8) | C71—C72—C77—C78 | 98.9 (5) |
C23—C28—C32—C34 | −108.2 (6) | C73—C72—C77—C79 | 47.6 (6) |
C27—C28—C32—C34 | 67.2 (8) | C71—C72—C77—C79 | −137.0 (5) |
P2—O10—C35—C36 | −82.5 (5) | C71—C76—C80—C81 | 148.4 (5) |
P2—O10—C35—C40 | 102.2 (5) | C75—C76—C80—C81 | −37.0 (8) |
C40—C35—C36—C37 | −1.4 (7) | C71—C76—C80—C82 | −87.0 (6) |
O10—C35—C36—C37 | −176.4 (4) | C75—C76—C80—C82 | 87.6 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O13 | 0.74 (5) | 1.87 (5) | 2.596 (4) | 165 (6) |
O4—H4···O18 | 0.78 (5) | 1.88 (5) | 2.637 (6) | 165 (6) |
O5—H5···O9 | 0.87 (5) | 1.72 (5) | 2.579 (5) | 167 (5) |
O18—H18···O9 | 0.89 (9) | 2.09 (9) | 2.882 (6) | 146 (8) |
[Cr2(C2H5O)2(C24H34O4P)2(C24H35O4P)2Cl2(C2H6O)2]·2C6H6 | Z = 1 |
Mr = 2185.31 | F(000) = 1170 |
Triclinic, P1 | Dx = 1.186 Mg m−3 |
a = 12.8003 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.3922 (11) Å | Cell parameters from 8104 reflections |
c = 19.0048 (15) Å | θ = 2.3–30.1° |
α = 76.5044 (12)° | µ = 0.34 mm−1 |
β = 74.5363 (12)° | T = 150 K |
γ = 66.3984 (11)° | Block, green |
V = 3060.2 (4) Å3 | 0.40 × 0.20 × 0.15 mm |
Bruker SMART APEXII diffractometer | 13331 independent reflections |
Radiation source: fine-focus sealed tube | 10177 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
ω scans | θmax = 27.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −16→16 |
Tmin = 0.878, Tmax = 0.952 | k = −18→18 |
29284 measured reflections | l = −24→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.049 | Hydrogen site location: mixed |
wR(F2) = 0.149 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0825P)2 + 0.4741P] where P = (Fo2 + 2Fc2)/3 |
13331 reflections | (Δ/σ)max = 0.001 |
670 parameters | Δρmax = 0.78 e Å−3 |
26 restraints | Δρmin = −0.51 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cr1 | 0.05202 (3) | 0.49957 (2) | 0.41768 (2) | 0.01861 (10) | |
Cl1 | −0.06391 (5) | 0.41961 (4) | 0.40209 (3) | 0.02946 (14) | |
P1 | 0.03825 (5) | 0.64421 (4) | 0.25221 (3) | 0.02247 (13) | |
P2 | 0.23800 (4) | 0.33757 (4) | 0.30548 (3) | 0.01919 (13) | |
O1 | −0.07691 (13) | 0.58549 (12) | 0.48637 (7) | 0.0257 (3) | |
C1 | −0.1750 (3) | 0.6651 (2) | 0.47006 (14) | 0.0433 (7) | |
H1A | −0.241479 | 0.664035 | 0.510976 | 0.052* | |
H1B | −0.192523 | 0.656019 | 0.424941 | 0.052* | |
C2 | −0.1617 (4) | 0.7655 (2) | 0.4584 (2) | 0.0771 (12) | |
H2A | −0.233781 | 0.820341 | 0.447488 | 0.116* | |
H2B | −0.097523 | 0.767562 | 0.416942 | 0.116* | |
H2C | −0.144951 | 0.774916 | 0.503115 | 0.116* | |
O2 | 0.15313 (17) | 0.56880 (15) | 0.43514 (9) | 0.0440 (5) | |
H2 | 0.126452 | 0.576167 | 0.482911 | 0.053* | |
C3A | 0.1961 (7) | 0.6403 (6) | 0.3960 (3) | 0.074 (2) | 0.659 (8) |
H3A | 0.130393 | 0.703189 | 0.383557 | 0.089* | 0.659 (8) |
H3B | 0.244519 | 0.615941 | 0.349034 | 0.089* | 0.659 (8) |
C3B | 0.2531 (9) | 0.5790 (9) | 0.4083 (6) | 0.074 (2) | 0.341 (8) |
H3C | 0.265179 | 0.589532 | 0.353767 | 0.089* | 0.341 (8) |
H3D | 0.314796 | 0.514262 | 0.423270 | 0.089* | 0.341 (8) |
C4 | 0.2673 (4) | 0.6679 (3) | 0.4323 (2) | 0.0829 (13) | |
H4A | 0.294358 | 0.720463 | 0.399158 | 0.124* | 0.659 (8) |
H4B | 0.219998 | 0.694419 | 0.478146 | 0.124* | 0.659 (8) |
H4C | 0.334464 | 0.606911 | 0.443520 | 0.124* | 0.659 (8) |
H4D | 0.344850 | 0.669846 | 0.409577 | 0.124* | 0.341 (8) |
H4E | 0.208225 | 0.732822 | 0.416479 | 0.124* | 0.341 (8) |
H4F | 0.257948 | 0.657392 | 0.486130 | 0.124* | 0.341 (8) |
O3 | 0.07580 (13) | 0.73547 (11) | 0.25466 (8) | 0.0271 (3) | |
O4 | −0.07490 (13) | 0.70329 (11) | 0.21831 (8) | 0.0246 (3) | |
O5 | 0.01060 (14) | 0.60126 (12) | 0.33103 (8) | 0.0317 (4) | |
O6 | 0.12658 (14) | 0.57178 (11) | 0.20152 (8) | 0.0301 (4) | |
O7 | 0.18334 (12) | 0.25275 (10) | 0.33665 (8) | 0.0221 (3) | |
O8 | 0.37174 (12) | 0.27143 (11) | 0.29921 (8) | 0.0242 (3) | |
O9 | 0.19679 (12) | 0.40761 (11) | 0.36208 (8) | 0.0225 (3) | |
O10 | 0.21627 (13) | 0.38933 (11) | 0.22954 (8) | 0.0237 (3) | |
H1 | 0.176600 | 0.464353 | 0.222984 | 0.028* | |
C5 | 0.1046 (2) | 0.80060 (17) | 0.19055 (13) | 0.0286 (5) | |
C6 | 0.2197 (2) | 0.77032 (19) | 0.15211 (14) | 0.0336 (5) | |
C7 | 0.2450 (3) | 0.8361 (2) | 0.08966 (16) | 0.0458 (7) | |
H7 | 0.322139 | 0.818771 | 0.061881 | 0.055* | |
C8 | 0.1600 (3) | 0.9263 (2) | 0.06709 (17) | 0.0521 (8) | |
H8 | 0.178126 | 0.968513 | 0.022749 | 0.062* | |
C9 | 0.0501 (3) | 0.9549 (2) | 0.10834 (17) | 0.0486 (7) | |
H9 | −0.006474 | 1.018555 | 0.093220 | 0.058* | |
C10 | 0.0185 (2) | 0.89297 (17) | 0.17230 (15) | 0.0347 (6) | |
C11 | 0.3150 (2) | 0.6748 (2) | 0.17860 (17) | 0.0481 (7) | |
H11 | 0.276210 | 0.633491 | 0.218502 | 0.058* | |
C12 | 0.3903 (3) | 0.7037 (3) | 0.2134 (2) | 0.0747 (10) | |
H12A | 0.341038 | 0.744295 | 0.252963 | 0.112* | |
H12B | 0.430230 | 0.744148 | 0.175791 | 0.112* | |
H12C | 0.447855 | 0.641341 | 0.233849 | 0.112* | |
C13 | 0.3849 (4) | 0.6086 (3) | 0.1190 (2) | 0.0977 (15) | |
H13A | 0.332164 | 0.595881 | 0.096517 | 0.146* | |
H13B | 0.436992 | 0.543282 | 0.140485 | 0.146* | |
H13C | 0.430830 | 0.643733 | 0.081216 | 0.146* | |
C14 | −0.1024 (2) | 0.9293 (2) | 0.21934 (18) | 0.0454 (6) | |
H14 | −0.108423 | 0.871058 | 0.258919 | 0.055* | |
C15 | −0.1983 (3) | 0.9561 (3) | 0.1762 (2) | 0.0769 (11) | |
H15A | −0.189308 | 0.895406 | 0.156828 | 0.115* | |
H15B | −0.192729 | 1.010784 | 0.135192 | 0.115* | |
H15C | −0.274334 | 0.979490 | 0.208974 | 0.115* | |
C16 | −0.1211 (4) | 1.0178 (3) | 0.2574 (3) | 0.0898 (12) | |
H16A | −0.060462 | 0.997735 | 0.286223 | 0.135* | |
H16B | −0.197506 | 1.035887 | 0.290273 | 0.135* | |
H16C | −0.117525 | 1.077054 | 0.220257 | 0.135* | |
C17 | −0.1213 (2) | 0.66259 (16) | 0.17807 (13) | 0.0275 (5) | |
C18 | −0.2160 (2) | 0.63412 (17) | 0.21607 (14) | 0.0309 (5) | |
C19 | −0.2675 (2) | 0.6014 (2) | 0.17577 (16) | 0.0413 (6) | |
H19 | −0.331932 | 0.581223 | 0.199781 | 0.050* | |
C20 | −0.2255 (3) | 0.5978 (2) | 0.10061 (16) | 0.0452 (7) | |
H20 | −0.261258 | 0.574851 | 0.073733 | 0.054* | |
C21 | −0.1332 (3) | 0.6270 (2) | 0.06521 (16) | 0.0438 (7) | |
H21 | −0.105869 | 0.624272 | 0.013822 | 0.053* | |
C22 | −0.0780 (2) | 0.66081 (17) | 0.10285 (13) | 0.0338 (5) | |
C23 | −0.2635 (2) | 0.64557 (18) | 0.29722 (14) | 0.0335 (5) | |
H23 | −0.195808 | 0.626922 | 0.321296 | 0.040* | |
C24 | −0.3394 (3) | 0.7576 (2) | 0.30517 (18) | 0.0541 (8) | |
H24A | −0.293946 | 0.801220 | 0.281021 | 0.081* | |
H24B | −0.366296 | 0.765020 | 0.357604 | 0.081* | |
H24C | −0.406685 | 0.778117 | 0.281964 | 0.081* | |
C25 | −0.3309 (2) | 0.5758 (2) | 0.33796 (16) | 0.0445 (6) | |
H25A | −0.283243 | 0.504998 | 0.329803 | 0.067* | |
H25B | −0.402757 | 0.597579 | 0.319386 | 0.067* | |
H25C | −0.349888 | 0.580058 | 0.390872 | 0.067* | |
C26 | 0.0218 (3) | 0.6956 (2) | 0.06097 (14) | 0.0406 (6) | |
H26 | 0.053481 | 0.711415 | 0.097640 | 0.049* | |
C27 | −0.0209 (4) | 0.7939 (2) | 0.00713 (17) | 0.0618 (9) | |
H27A | −0.076622 | 0.849183 | 0.034833 | 0.093* | |
H27B | −0.058791 | 0.782084 | −0.026712 | 0.093* | |
H27C | 0.045327 | 0.813124 | −0.021139 | 0.093* | |
C28 | 0.1200 (3) | 0.6111 (2) | 0.02088 (16) | 0.0520 (8) | |
H28A | 0.145085 | 0.549027 | 0.056338 | 0.078* | |
H28B | 0.185596 | 0.633719 | −0.002322 | 0.078* | |
H28C | 0.092132 | 0.596431 | −0.017073 | 0.078* | |
C29 | 0.19794 (19) | 0.17346 (16) | 0.29776 (12) | 0.0249 (5) | |
C30 | 0.2793 (2) | 0.07678 (17) | 0.31562 (14) | 0.0341 (5) | |
C31 | 0.2870 (3) | −0.00115 (19) | 0.28035 (17) | 0.0462 (7) | |
H31 | 0.342109 | −0.068024 | 0.290319 | 0.055* | |
C32 | 0.2166 (3) | 0.0166 (2) | 0.23147 (17) | 0.0484 (7) | |
H32 | 0.223403 | −0.037839 | 0.208212 | 0.058* | |
C33 | 0.1361 (2) | 0.1134 (2) | 0.21614 (15) | 0.0379 (6) | |
H33 | 0.088572 | 0.124838 | 0.181867 | 0.046* | |
C34 | 0.1231 (2) | 0.19476 (17) | 0.24991 (12) | 0.0276 (5) | |
C35 | 0.3546 (3) | 0.05457 (19) | 0.37130 (17) | 0.0466 (7) | |
H35 | 0.332512 | 0.119152 | 0.392025 | 0.056* | |
C36 | 0.4837 (3) | 0.0226 (2) | 0.3344 (2) | 0.0696 (11) | |
H36A | 0.496034 | 0.077882 | 0.295929 | 0.104* | |
H36B | 0.506985 | −0.039554 | 0.312376 | 0.104* | |
H36C | 0.530485 | 0.009148 | 0.371501 | 0.104* | |
C37 | 0.3328 (4) | −0.0271 (3) | 0.4353 (2) | 0.0827 (13) | |
H37A | 0.249797 | −0.005122 | 0.457582 | 0.124* | |
H37B | 0.377625 | −0.036221 | 0.472557 | 0.124* | |
H37C | 0.356905 | −0.092142 | 0.416775 | 0.124* | |
C38 | 0.0293 (2) | 0.29830 (18) | 0.23558 (13) | 0.0311 (5) | |
H38 | 0.035471 | 0.345456 | 0.264159 | 0.037* | |
C39 | 0.0457 (3) | 0.3443 (2) | 0.15411 (16) | 0.0531 (8) | |
H39A | 0.125045 | 0.344144 | 0.136914 | 0.080* | |
H39B | −0.009874 | 0.414836 | 0.148085 | 0.080* | |
H39C | 0.032369 | 0.303401 | 0.125136 | 0.080* | |
C40 | −0.0914 (2) | 0.2915 (2) | 0.2638 (2) | 0.0553 (8) | |
H40A | −0.100355 | 0.264064 | 0.316452 | 0.083* | |
H40B | −0.100455 | 0.246112 | 0.236484 | 0.083* | |
H40C | −0.150860 | 0.359947 | 0.256605 | 0.083* | |
C41 | 0.46252 (18) | 0.30622 (17) | 0.25822 (12) | 0.0262 (5) | |
C42 | 0.4999 (2) | 0.29823 (19) | 0.18333 (14) | 0.0328 (5) | |
C43 | 0.5931 (2) | 0.3295 (2) | 0.14729 (15) | 0.0443 (7) | |
H43 | 0.620736 | 0.326462 | 0.095949 | 0.053* | |
C44 | 0.6458 (2) | 0.3643 (2) | 0.18360 (17) | 0.0489 (7) | |
H44 | 0.708143 | 0.386201 | 0.157200 | 0.059* | |
C45 | 0.6089 (2) | 0.3679 (2) | 0.25880 (16) | 0.0419 (6) | |
H45 | 0.647201 | 0.391050 | 0.283657 | 0.050* | |
C46 | 0.5161 (2) | 0.33800 (18) | 0.29825 (14) | 0.0313 (5) | |
C47 | 0.4483 (2) | 0.2544 (2) | 0.14134 (14) | 0.0377 (6) | |
H47 | 0.383986 | 0.235291 | 0.176333 | 0.045* | |
C48 | 0.3980 (3) | 0.3326 (3) | 0.07740 (15) | 0.0541 (8) | |
H48A | 0.339012 | 0.394377 | 0.096506 | 0.081* | |
H48B | 0.362541 | 0.302779 | 0.053229 | 0.081* | |
H48C | 0.460475 | 0.350440 | 0.041618 | 0.081* | |
C49 | 0.5412 (3) | 0.1573 (3) | 0.11203 (19) | 0.0615 (9) | |
H49A | 0.566756 | 0.105064 | 0.153586 | 0.092* | |
H49B | 0.607704 | 0.173641 | 0.080583 | 0.092* | |
H49C | 0.508371 | 0.131360 | 0.083207 | 0.092* | |
C50 | 0.4795 (2) | 0.3334 (2) | 0.38131 (14) | 0.0390 (6) | |
H50 | 0.392622 | 0.358794 | 0.393159 | 0.047* | |
C51 | 0.5223 (4) | 0.2251 (3) | 0.41941 (19) | 0.0705 (10) | |
H51A | 0.498221 | 0.182104 | 0.398871 | 0.106* | |
H51B | 0.489333 | 0.223312 | 0.472324 | 0.106* | |
H51C | 0.607299 | 0.199280 | 0.411896 | 0.106* | |
C52 | 0.5169 (4) | 0.4015 (3) | 0.41230 (19) | 0.0731 (11) | |
H52A | 0.492362 | 0.471069 | 0.385134 | 0.110* | |
H52B | 0.601708 | 0.373819 | 0.407018 | 0.110* | |
H52C | 0.480798 | 0.403412 | 0.464608 | 0.110* | |
C53 | 0.3877 (4) | 1.0389 (4) | 0.0347 (3) | 0.0953 (16) | |
H53 | 0.309137 | 1.066238 | 0.059275 | 0.114* | |
C54 | 0.4640 (5) | 0.9554 (4) | 0.0691 (3) | 0.0980 (16) | |
H54 | 0.438286 | 0.924621 | 0.116997 | 0.118* | |
C55 | 0.5779 (5) | 0.9161 (4) | 0.0346 (3) | 0.0932 (14) | |
H55 | 0.631888 | 0.858494 | 0.058459 | 0.112* | |
C56 | 0.0160 (4) | −0.0626 (3) | 0.4510 (2) | 0.0852 (13) | |
H56 | 0.027568 | −0.106465 | 0.417009 | 0.102* | |
C57 | 0.0072 (4) | 0.0367 (3) | 0.4262 (2) | 0.0744 (11) | |
H57 | 0.011729 | 0.062098 | 0.375054 | 0.089* | |
C58 | −0.0082 (4) | 0.0995 (3) | 0.4746 (2) | 0.0808 (12) | |
H58 | −0.013498 | 0.168390 | 0.457367 | 0.097* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.02135 (18) | 0.01760 (17) | 0.01541 (17) | −0.00716 (13) | −0.00117 (13) | −0.00221 (12) |
Cl1 | 0.0279 (3) | 0.0356 (3) | 0.0298 (3) | −0.0138 (2) | −0.0017 (2) | −0.0141 (2) |
P1 | 0.0271 (3) | 0.0173 (3) | 0.0179 (3) | −0.0048 (2) | −0.0035 (2) | 0.0002 (2) |
P2 | 0.0190 (3) | 0.0169 (3) | 0.0198 (3) | −0.0051 (2) | −0.0028 (2) | −0.0031 (2) |
O1 | 0.0337 (9) | 0.0378 (9) | 0.0115 (7) | −0.0220 (7) | 0.0016 (6) | −0.0047 (6) |
C1 | 0.0527 (17) | 0.0425 (15) | 0.0256 (13) | −0.0118 (13) | 0.0009 (12) | −0.0080 (11) |
C2 | 0.107 (3) | 0.0345 (17) | 0.073 (2) | −0.0119 (18) | −0.016 (2) | −0.0028 (16) |
O2 | 0.0567 (12) | 0.0624 (12) | 0.0295 (9) | −0.0441 (10) | 0.0171 (8) | −0.0256 (9) |
C3A | 0.110 (5) | 0.109 (6) | 0.047 (3) | −0.088 (5) | −0.040 (3) | 0.023 (3) |
C3B | 0.110 (5) | 0.109 (6) | 0.047 (3) | −0.088 (5) | −0.040 (3) | 0.023 (3) |
C4 | 0.086 (3) | 0.096 (3) | 0.099 (3) | −0.073 (3) | −0.011 (2) | −0.011 (2) |
O3 | 0.0299 (8) | 0.0251 (8) | 0.0264 (8) | −0.0097 (6) | −0.0077 (7) | −0.0016 (6) |
O4 | 0.0307 (8) | 0.0188 (7) | 0.0254 (8) | −0.0078 (6) | −0.0090 (6) | −0.0032 (6) |
O5 | 0.0350 (9) | 0.0290 (8) | 0.0193 (8) | −0.0044 (7) | −0.0023 (7) | 0.0025 (6) |
O6 | 0.0377 (9) | 0.0210 (8) | 0.0209 (8) | −0.0048 (7) | 0.0007 (7) | −0.0008 (6) |
O7 | 0.0246 (8) | 0.0195 (7) | 0.0217 (8) | −0.0091 (6) | −0.0009 (6) | −0.0043 (6) |
O8 | 0.0186 (7) | 0.0221 (7) | 0.0292 (8) | −0.0052 (6) | −0.0037 (6) | −0.0035 (6) |
O9 | 0.0220 (7) | 0.0227 (7) | 0.0225 (8) | −0.0073 (6) | −0.0029 (6) | −0.0061 (6) |
O10 | 0.0287 (8) | 0.0173 (7) | 0.0218 (8) | −0.0045 (6) | −0.0055 (6) | −0.0030 (6) |
C5 | 0.0339 (12) | 0.0237 (11) | 0.0298 (12) | −0.0126 (9) | −0.0082 (10) | −0.0004 (9) |
C6 | 0.0352 (13) | 0.0331 (13) | 0.0331 (13) | −0.0148 (10) | −0.0049 (10) | −0.0037 (10) |
C7 | 0.0471 (16) | 0.0468 (16) | 0.0442 (16) | −0.0266 (13) | −0.0012 (13) | 0.0010 (12) |
C8 | 0.066 (2) | 0.0454 (16) | 0.0476 (17) | −0.0332 (15) | −0.0142 (15) | 0.0148 (13) |
C9 | 0.0571 (18) | 0.0282 (13) | 0.0627 (19) | −0.0202 (13) | −0.0237 (15) | 0.0119 (13) |
C10 | 0.0399 (14) | 0.0235 (11) | 0.0457 (15) | −0.0142 (10) | −0.0144 (12) | −0.0017 (10) |
C11 | 0.0322 (13) | 0.0461 (15) | 0.0551 (17) | −0.0111 (11) | −0.0036 (12) | 0.0018 (12) |
C12 | 0.0482 (18) | 0.075 (2) | 0.100 (3) | −0.0283 (16) | −0.0355 (18) | 0.0244 (19) |
C13 | 0.081 (2) | 0.071 (2) | 0.078 (2) | 0.017 (2) | 0.014 (2) | −0.0073 (19) |
C14 | 0.0409 (14) | 0.0283 (12) | 0.0695 (18) | −0.0100 (11) | −0.0137 (13) | −0.0125 (12) |
C15 | 0.0472 (18) | 0.069 (2) | 0.093 (3) | −0.0061 (16) | −0.0214 (18) | 0.0096 (19) |
C16 | 0.077 (2) | 0.069 (2) | 0.130 (3) | −0.0287 (19) | 0.009 (2) | −0.055 (2) |
C17 | 0.0340 (12) | 0.0192 (10) | 0.0299 (12) | −0.0056 (9) | −0.0141 (10) | −0.0027 (9) |
C18 | 0.0299 (12) | 0.0234 (11) | 0.0388 (14) | −0.0034 (9) | −0.0143 (10) | −0.0060 (10) |
C19 | 0.0383 (14) | 0.0366 (14) | 0.0536 (17) | −0.0120 (11) | −0.0168 (13) | −0.0087 (12) |
C20 | 0.0558 (18) | 0.0436 (15) | 0.0474 (17) | −0.0158 (13) | −0.0266 (14) | −0.0120 (13) |
C21 | 0.0642 (19) | 0.0369 (14) | 0.0354 (15) | −0.0161 (13) | −0.0210 (14) | −0.0054 (11) |
C22 | 0.0500 (15) | 0.0237 (11) | 0.0278 (13) | −0.0105 (11) | −0.0145 (11) | −0.0009 (9) |
C23 | 0.0267 (12) | 0.0346 (13) | 0.0396 (14) | −0.0092 (10) | −0.0049 (10) | −0.0112 (11) |
C24 | 0.0491 (17) | 0.0384 (16) | 0.062 (2) | −0.0046 (13) | 0.0022 (15) | −0.0180 (14) |
C25 | 0.0392 (15) | 0.0506 (16) | 0.0470 (17) | −0.0211 (13) | −0.0063 (12) | −0.0072 (13) |
C26 | 0.0665 (19) | 0.0350 (13) | 0.0228 (12) | −0.0242 (13) | −0.0077 (12) | 0.0007 (10) |
C27 | 0.108 (3) | 0.0435 (17) | 0.0380 (17) | −0.0353 (18) | −0.0243 (18) | 0.0116 (13) |
C28 | 0.066 (2) | 0.0533 (18) | 0.0356 (15) | −0.0266 (16) | 0.0012 (14) | −0.0085 (13) |
C29 | 0.0272 (11) | 0.0188 (10) | 0.0284 (12) | −0.0109 (9) | 0.0021 (9) | −0.0068 (8) |
C30 | 0.0354 (13) | 0.0227 (11) | 0.0390 (14) | −0.0091 (10) | −0.0034 (11) | −0.0017 (10) |
C31 | 0.0469 (16) | 0.0223 (12) | 0.0625 (19) | −0.0085 (11) | −0.0015 (14) | −0.0113 (12) |
C32 | 0.0586 (18) | 0.0332 (14) | 0.0572 (19) | −0.0200 (13) | 0.0016 (15) | −0.0220 (13) |
C33 | 0.0432 (15) | 0.0392 (14) | 0.0388 (14) | −0.0214 (12) | 0.0000 (12) | −0.0164 (11) |
C34 | 0.0293 (12) | 0.0292 (12) | 0.0273 (12) | −0.0156 (10) | 0.0009 (9) | −0.0076 (9) |
C35 | 0.0514 (17) | 0.0231 (12) | 0.0604 (19) | −0.0059 (12) | −0.0227 (14) | 0.0033 (12) |
C36 | 0.0480 (19) | 0.0369 (16) | 0.119 (3) | 0.0047 (14) | −0.032 (2) | −0.0206 (18) |
C37 | 0.108 (3) | 0.052 (2) | 0.085 (3) | −0.029 (2) | −0.053 (3) | 0.0360 (19) |
C38 | 0.0330 (13) | 0.0316 (12) | 0.0340 (13) | −0.0114 (10) | −0.0111 (10) | −0.0100 (10) |
C39 | 0.079 (2) | 0.0454 (16) | 0.0413 (17) | −0.0190 (16) | −0.0298 (16) | −0.0025 (13) |
C40 | 0.0309 (14) | 0.0554 (18) | 0.090 (2) | −0.0132 (13) | −0.0179 (15) | −0.0271 (17) |
C41 | 0.0177 (10) | 0.0287 (11) | 0.0290 (12) | −0.0066 (9) | −0.0019 (9) | −0.0045 (9) |
C42 | 0.0244 (11) | 0.0373 (13) | 0.0329 (13) | −0.0072 (10) | −0.0009 (10) | −0.0105 (10) |
C43 | 0.0320 (14) | 0.0655 (19) | 0.0320 (14) | −0.0193 (13) | 0.0046 (11) | −0.0097 (13) |
C44 | 0.0303 (14) | 0.0666 (19) | 0.0509 (18) | −0.0261 (14) | 0.0042 (12) | −0.0085 (14) |
C45 | 0.0317 (13) | 0.0547 (17) | 0.0460 (16) | −0.0220 (12) | −0.0055 (12) | −0.0105 (13) |
C46 | 0.0236 (11) | 0.0340 (13) | 0.0362 (13) | −0.0091 (10) | −0.0066 (10) | −0.0062 (10) |
C47 | 0.0302 (13) | 0.0494 (15) | 0.0325 (14) | −0.0087 (11) | −0.0008 (10) | −0.0203 (11) |
C48 | 0.0465 (17) | 0.081 (2) | 0.0311 (15) | −0.0184 (16) | −0.0058 (13) | −0.0116 (14) |
C49 | 0.0449 (17) | 0.072 (2) | 0.066 (2) | −0.0022 (16) | −0.0061 (15) | −0.0450 (18) |
C50 | 0.0385 (14) | 0.0559 (17) | 0.0312 (14) | −0.0239 (13) | −0.0100 (11) | −0.0062 (12) |
C51 | 0.085 (3) | 0.071 (2) | 0.052 (2) | −0.026 (2) | −0.0278 (19) | 0.0092 (17) |
C52 | 0.089 (3) | 0.110 (3) | 0.048 (2) | −0.062 (2) | −0.0009 (18) | −0.030 (2) |
C53 | 0.086 (3) | 0.112 (4) | 0.110 (4) | −0.069 (3) | 0.032 (3) | −0.055 (3) |
C54 | 0.119 (4) | 0.101 (4) | 0.092 (3) | −0.076 (3) | 0.024 (3) | −0.031 (3) |
C55 | 0.103 (4) | 0.088 (3) | 0.113 (4) | −0.059 (3) | 0.002 (3) | −0.043 (3) |
C56 | 0.119 (4) | 0.076 (3) | 0.068 (3) | −0.051 (3) | 0.003 (2) | −0.021 (2) |
C57 | 0.093 (3) | 0.070 (2) | 0.062 (2) | −0.047 (2) | 0.004 (2) | −0.0041 (18) |
C58 | 0.105 (3) | 0.064 (2) | 0.082 (3) | −0.050 (2) | −0.002 (2) | −0.007 (2) |
Cr1—Cl1 | 2.3185 (6) | C24—H24B | 0.9800 |
Cr1—O1i | 1.9700 (15) | C24—H24C | 0.9800 |
Cr1—O1 | 1.9818 (15) | C25—H25A | 0.9800 |
Cr1—O2 | 2.0479 (17) | C25—H25B | 0.9800 |
Cr1—O5 | 1.9632 (15) | C25—H25C | 0.9800 |
Cr1—O9 | 1.9866 (14) | C26—C28 | 1.528 (4) |
P1—O3 | 1.5825 (16) | C26—C27 | 1.533 (4) |
P1—O4 | 1.5785 (16) | C26—H26 | 1.0000 |
P1—O5 | 1.4871 (16) | C27—H27A | 0.9800 |
P1—O6 | 1.4957 (15) | C27—H27B | 0.9800 |
P2—O7 | 1.5671 (14) | C27—H27C | 0.9800 |
P2—O8 | 1.5781 (15) | C28—H28A | 0.9800 |
P2—O9 | 1.4930 (14) | C28—H28B | 0.9800 |
P2—O10 | 1.5039 (15) | C28—H28C | 0.9800 |
O1—C1 | 1.369 (3) | C29—C34 | 1.392 (3) |
C1—C2 | 1.481 (4) | C29—C30 | 1.394 (3) |
C1—H1A | 0.9900 | C30—C31 | 1.394 (4) |
C1—H1B | 0.9900 | C30—C35 | 1.513 (4) |
C2—H2A | 0.9800 | C31—C32 | 1.375 (4) |
C2—H2B | 0.9800 | C31—H31 | 0.9500 |
C2—H2C | 0.9800 | C32—C33 | 1.382 (4) |
O2—C3B | 1.298 (8) | C32—H32 | 0.9500 |
O2—C3A | 1.339 (5) | C33—C34 | 1.396 (3) |
O2—H2 | 0.8959 | C33—H33 | 0.9500 |
C3A—C4 | 1.489 (5) | C34—C38 | 1.513 (3) |
C3A—H3A | 0.9900 | C35—C37 | 1.535 (4) |
C3A—H3B | 0.9900 | C35—C36 | 1.536 (5) |
C3B—C4 | 1.543 (8) | C35—H35 | 1.0000 |
C3B—H3C | 0.9900 | C36—H36A | 0.9800 |
C3B—H3D | 0.9900 | C36—H36B | 0.9800 |
C4—H4A | 0.9800 | C36—H36C | 0.9800 |
C4—H4B | 0.9800 | C37—H37A | 0.9800 |
C4—H4C | 0.9800 | C37—H37B | 0.9800 |
C4—H4D | 0.9800 | C37—H37C | 0.9800 |
C4—H4E | 0.9800 | C38—C39 | 1.529 (4) |
C4—H4F | 0.9800 | C38—C40 | 1.530 (4) |
O3—C5 | 1.415 (3) | C38—H38 | 1.0000 |
O4—C17 | 1.418 (3) | C39—H39A | 0.9800 |
O7—C29 | 1.426 (2) | C39—H39B | 0.9800 |
O8—C41 | 1.417 (3) | C39—H39C | 0.9800 |
O10—H1 | 0.9854 | C40—H40A | 0.9800 |
C5—C10 | 1.385 (3) | C40—H40B | 0.9800 |
C5—C6 | 1.398 (3) | C40—H40C | 0.9800 |
C6—C7 | 1.387 (3) | C41—C42 | 1.392 (3) |
C6—C11 | 1.514 (4) | C41—C46 | 1.397 (3) |
C7—C8 | 1.383 (4) | C42—C43 | 1.394 (4) |
C7—H7 | 0.9500 | C42—C47 | 1.523 (3) |
C8—C9 | 1.364 (4) | C43—C44 | 1.364 (4) |
C8—H8 | 0.9500 | C43—H43 | 0.9500 |
C9—C10 | 1.399 (4) | C44—C45 | 1.387 (4) |
C9—H9 | 0.9500 | C44—H44 | 0.9500 |
C10—C14 | 1.517 (4) | C45—C46 | 1.393 (3) |
C11—C13 | 1.507 (5) | C45—H45 | 0.9500 |
C11—C12 | 1.526 (5) | C46—C50 | 1.516 (3) |
C11—H11 | 1.0000 | C47—C48 | 1.535 (4) |
C12—H12A | 0.9800 | C47—C49 | 1.535 (4) |
C12—H12B | 0.9800 | C47—H47 | 1.0000 |
C12—H12C | 0.9800 | C48—H48A | 0.9800 |
C13—H13A | 0.9800 | C48—H48B | 0.9800 |
C13—H13B | 0.9800 | C48—H48C | 0.9800 |
C13—H13C | 0.9800 | C49—H49A | 0.9800 |
C14—C16 | 1.516 (4) | C49—H49B | 0.9800 |
C14—C15 | 1.528 (5) | C49—H49C | 0.9800 |
C14—H14 | 1.0000 | C50—C51 | 1.501 (4) |
C15—H15A | 0.9800 | C50—C52 | 1.528 (4) |
C15—H15B | 0.9800 | C50—H50 | 1.0000 |
C15—H15C | 0.9800 | C51—H51A | 0.9800 |
C16—H16A | 0.9800 | C51—H51B | 0.9800 |
C16—H16B | 0.9800 | C51—H51C | 0.9800 |
C16—H16C | 0.9800 | C52—H52A | 0.9800 |
C17—C22 | 1.391 (3) | C52—H52B | 0.9800 |
C17—C18 | 1.397 (3) | C52—H52C | 0.9800 |
C18—C19 | 1.389 (3) | C53—C54 | 1.364 (7) |
C18—C23 | 1.521 (3) | C53—C55ii | 1.368 (6) |
C19—C20 | 1.391 (4) | C53—H53 | 0.9500 |
C19—H19 | 0.9500 | C54—C55 | 1.370 (7) |
C20—C21 | 1.367 (4) | C54—H54 | 0.9500 |
C20—H20 | 0.9500 | C55—H55 | 0.9500 |
C21—C22 | 1.398 (4) | C56—C57 | 1.365 (5) |
C21—H21 | 0.9500 | C56—C58iii | 1.380 (6) |
C22—C26 | 1.517 (4) | C56—H56 | 0.9500 |
C23—C25 | 1.525 (3) | C57—C58 | 1.360 (5) |
C23—C24 | 1.532 (3) | C57—H57 | 0.9500 |
C23—H23 | 1.0000 | C58—H58 | 0.9500 |
C24—H24A | 0.9800 | ||
O5—Cr1—O1i | 171.13 (6) | C23—C24—H24A | 109.5 |
O5—Cr1—O1 | 92.71 (6) | C23—C24—H24B | 109.5 |
O1i—Cr1—O1 | 78.64 (7) | H24A—C24—H24B | 109.5 |
O5—Cr1—O9 | 94.84 (6) | C23—C24—H24C | 109.5 |
O1i—Cr1—O9 | 93.57 (6) | H24A—C24—H24C | 109.5 |
O1—Cr1—O9 | 170.27 (6) | H24B—C24—H24C | 109.5 |
O5—Cr1—O2 | 91.60 (8) | C23—C25—H25A | 109.5 |
O1i—Cr1—O2 | 86.06 (7) | C23—C25—H25B | 109.5 |
O1—Cr1—O2 | 86.95 (6) | H25A—C25—H25B | 109.5 |
O9—Cr1—O2 | 86.71 (7) | C23—C25—H25C | 109.5 |
O5—Cr1—Cl1 | 90.01 (6) | H25A—C25—H25C | 109.5 |
O1i—Cr1—Cl1 | 92.20 (5) | H25B—C25—H25C | 109.5 |
O1—Cr1—Cl1 | 91.96 (5) | C22—C26—C28 | 111.3 (2) |
O9—Cr1—Cl1 | 94.16 (4) | C22—C26—C27 | 110.7 (3) |
O2—Cr1—Cl1 | 178.10 (5) | C28—C26—C27 | 111.1 (2) |
O5—P1—O6 | 117.12 (9) | C22—C26—H26 | 107.9 |
O5—P1—O4 | 111.69 (9) | C28—C26—H26 | 107.9 |
O6—P1—O4 | 109.05 (9) | C27—C26—H26 | 107.9 |
O5—P1—O3 | 104.20 (9) | C26—C27—H27A | 109.5 |
O6—P1—O3 | 112.16 (9) | C26—C27—H27B | 109.5 |
O4—P1—O3 | 101.46 (8) | H27A—C27—H27B | 109.5 |
O9—P2—O10 | 115.13 (8) | C26—C27—H27C | 109.5 |
O9—P2—O7 | 107.41 (8) | H27A—C27—H27C | 109.5 |
O10—P2—O7 | 112.53 (8) | H27B—C27—H27C | 109.5 |
O9—P2—O8 | 111.36 (8) | C26—C28—H28A | 109.5 |
O10—P2—O8 | 108.34 (8) | C26—C28—H28B | 109.5 |
O7—P2—O8 | 101.23 (8) | H28A—C28—H28B | 109.5 |
C1—O1—Cr1i | 128.15 (14) | C26—C28—H28C | 109.5 |
C1—O1—Cr1 | 127.83 (14) | H28A—C28—H28C | 109.5 |
Cr1i—O1—Cr1 | 101.37 (7) | H28B—C28—H28C | 109.5 |
O1—C1—C2 | 111.9 (3) | C34—C29—C30 | 124.2 (2) |
O1—C1—H1A | 109.2 | C34—C29—O7 | 118.16 (19) |
C2—C1—H1A | 109.2 | C30—C29—O7 | 117.3 (2) |
O1—C1—H1B | 109.2 | C29—C30—C31 | 116.4 (2) |
C2—C1—H1B | 109.2 | C29—C30—C35 | 123.0 (2) |
H1A—C1—H1B | 107.9 | C31—C30—C35 | 120.6 (2) |
C1—C2—H2A | 109.5 | C32—C31—C30 | 121.5 (2) |
C1—C2—H2B | 109.5 | C32—C31—H31 | 119.2 |
H2A—C2—H2B | 109.5 | C30—C31—H31 | 119.2 |
C1—C2—H2C | 109.5 | C31—C32—C33 | 120.1 (2) |
H2A—C2—H2C | 109.5 | C31—C32—H32 | 120.0 |
H2B—C2—H2C | 109.5 | C33—C32—H32 | 120.0 |
C3B—O2—Cr1 | 140.4 (4) | C32—C33—C34 | 121.4 (3) |
C3A—O2—Cr1 | 135.1 (2) | C32—C33—H33 | 119.3 |
C3B—O2—H2 | 114.2 | C34—C33—H33 | 119.3 |
C3A—O2—H2 | 113.1 | C29—C34—C33 | 116.3 (2) |
Cr1—O2—H2 | 102.1 | C29—C34—C38 | 123.44 (19) |
O2—C3A—C4 | 116.1 (4) | C33—C34—C38 | 120.2 (2) |
O2—C3A—H3A | 108.3 | C30—C35—C37 | 110.9 (3) |
C4—C3A—H3A | 108.3 | C30—C35—C36 | 111.0 (3) |
O2—C3A—H3B | 108.3 | C37—C35—C36 | 111.1 (3) |
C4—C3A—H3B | 108.3 | C30—C35—H35 | 107.9 |
H3A—C3A—H3B | 107.4 | C37—C35—H35 | 107.9 |
O2—C3B—C4 | 115.0 (7) | C36—C35—H35 | 107.9 |
O2—C3B—H3C | 108.5 | C35—C36—H36A | 109.5 |
C4—C3B—H3C | 108.5 | C35—C36—H36B | 109.5 |
O2—C3B—H3D | 108.5 | H36A—C36—H36B | 109.5 |
C4—C3B—H3D | 108.5 | C35—C36—H36C | 109.5 |
H3C—C3B—H3D | 107.5 | H36A—C36—H36C | 109.5 |
C3A—C4—H4A | 109.5 | H36B—C36—H36C | 109.5 |
C3A—C4—H4B | 109.5 | C35—C37—H37A | 109.5 |
H4A—C4—H4B | 109.5 | C35—C37—H37B | 109.5 |
C3A—C4—H4C | 109.5 | H37A—C37—H37B | 109.5 |
H4A—C4—H4C | 109.5 | C35—C37—H37C | 109.5 |
H4B—C4—H4C | 109.5 | H37A—C37—H37C | 109.5 |
C3B—C4—H4D | 109.5 | H37B—C37—H37C | 109.5 |
C3B—C4—H4E | 109.5 | C34—C38—C39 | 111.9 (2) |
H4D—C4—H4E | 109.5 | C34—C38—C40 | 110.8 (2) |
C3B—C4—H4F | 109.5 | C39—C38—C40 | 111.4 (2) |
H4D—C4—H4F | 109.5 | C34—C38—H38 | 107.5 |
H4E—C4—H4F | 109.5 | C39—C38—H38 | 107.5 |
C5—O3—P1 | 122.73 (14) | C40—C38—H38 | 107.5 |
C17—O4—P1 | 126.32 (13) | C38—C39—H39A | 109.5 |
P1—O5—Cr1 | 151.55 (11) | C38—C39—H39B | 109.5 |
P1—O6—H1 | 123.8 | H39A—C39—H39B | 109.5 |
C29—O7—P2 | 124.73 (13) | C38—C39—H39C | 109.5 |
C41—O8—P2 | 124.68 (13) | H39A—C39—H39C | 109.5 |
P2—O9—Cr1 | 141.51 (9) | H39B—C39—H39C | 109.5 |
P2—O10—H1 | 117.0 | C38—C40—H40A | 109.5 |
C10—C5—C6 | 124.1 (2) | C38—C40—H40B | 109.5 |
C10—C5—O3 | 117.8 (2) | H40A—C40—H40B | 109.5 |
C6—C5—O3 | 117.9 (2) | C38—C40—H40C | 109.5 |
C7—C6—C5 | 116.4 (2) | H40A—C40—H40C | 109.5 |
C7—C6—C11 | 120.6 (2) | H40B—C40—H40C | 109.5 |
C5—C6—C11 | 122.8 (2) | C42—C41—C46 | 124.0 (2) |
C8—C7—C6 | 121.2 (3) | C42—C41—O8 | 119.3 (2) |
C8—C7—H7 | 119.4 | C46—C41—O8 | 116.5 (2) |
C6—C7—H7 | 119.4 | C41—C42—C43 | 116.1 (2) |
C9—C8—C7 | 120.2 (3) | C41—C42—C47 | 123.9 (2) |
C9—C8—H8 | 119.9 | C43—C42—C47 | 120.0 (2) |
C7—C8—H8 | 119.9 | C44—C43—C42 | 121.9 (3) |
C8—C9—C10 | 121.7 (3) | C44—C43—H43 | 119.0 |
C8—C9—H9 | 119.1 | C42—C43—H43 | 119.0 |
C10—C9—H9 | 119.1 | C43—C44—C45 | 120.4 (2) |
C5—C10—C9 | 116.2 (2) | C43—C44—H44 | 119.8 |
C5—C10—C14 | 123.2 (2) | C45—C44—H44 | 119.8 |
C9—C10—C14 | 120.6 (2) | C44—C45—C46 | 120.7 (3) |
C13—C11—C6 | 112.6 (3) | C44—C45—H45 | 119.7 |
C13—C11—C12 | 112.8 (3) | C46—C45—H45 | 119.7 |
C6—C11—C12 | 110.0 (2) | C45—C46—C41 | 116.8 (2) |
C13—C11—H11 | 107.0 | C45—C46—C50 | 122.0 (2) |
C6—C11—H11 | 107.0 | C41—C46—C50 | 121.2 (2) |
C12—C11—H11 | 107.0 | C42—C47—C48 | 111.9 (2) |
C11—C12—H12A | 109.5 | C42—C47—C49 | 109.9 (2) |
C11—C12—H12B | 109.5 | C48—C47—C49 | 109.9 (2) |
H12A—C12—H12B | 109.5 | C42—C47—H47 | 108.3 |
C11—C12—H12C | 109.5 | C48—C47—H47 | 108.3 |
H12A—C12—H12C | 109.5 | C49—C47—H47 | 108.3 |
H12B—C12—H12C | 109.5 | C47—C48—H48A | 109.5 |
C11—C13—H13A | 109.5 | C47—C48—H48B | 109.5 |
C11—C13—H13B | 109.5 | H48A—C48—H48B | 109.5 |
H13A—C13—H13B | 109.5 | C47—C48—H48C | 109.5 |
C11—C13—H13C | 109.5 | H48A—C48—H48C | 109.5 |
H13A—C13—H13C | 109.5 | H48B—C48—H48C | 109.5 |
H13B—C13—H13C | 109.5 | C47—C49—H49A | 109.5 |
C16—C14—C10 | 111.5 (2) | C47—C49—H49B | 109.5 |
C16—C14—C15 | 111.0 (3) | H49A—C49—H49B | 109.5 |
C10—C14—C15 | 112.8 (3) | C47—C49—H49C | 109.5 |
C16—C14—H14 | 107.1 | H49A—C49—H49C | 109.5 |
C10—C14—H14 | 107.1 | H49B—C49—H49C | 109.5 |
C15—C14—H14 | 107.1 | C51—C50—C46 | 111.2 (2) |
C14—C15—H15A | 109.5 | C51—C50—C52 | 110.2 (3) |
C14—C15—H15B | 109.5 | C46—C50—C52 | 113.5 (2) |
H15A—C15—H15B | 109.5 | C51—C50—H50 | 107.2 |
C14—C15—H15C | 109.5 | C46—C50—H50 | 107.2 |
H15A—C15—H15C | 109.5 | C52—C50—H50 | 107.2 |
H15B—C15—H15C | 109.5 | C50—C51—H51A | 109.5 |
C14—C16—H16A | 109.5 | C50—C51—H51B | 109.5 |
C14—C16—H16B | 109.5 | H51A—C51—H51B | 109.5 |
H16A—C16—H16B | 109.5 | C50—C51—H51C | 109.5 |
C14—C16—H16C | 109.5 | H51A—C51—H51C | 109.5 |
H16A—C16—H16C | 109.5 | H51B—C51—H51C | 109.5 |
H16B—C16—H16C | 109.5 | C50—C52—H52A | 109.5 |
C22—C17—C18 | 123.4 (2) | C50—C52—H52B | 109.5 |
C22—C17—O4 | 119.4 (2) | H52A—C52—H52B | 109.5 |
C18—C17—O4 | 116.9 (2) | C50—C52—H52C | 109.5 |
C19—C18—C17 | 117.3 (2) | H52A—C52—H52C | 109.5 |
C19—C18—C23 | 122.4 (2) | H52B—C52—H52C | 109.5 |
C17—C18—C23 | 120.2 (2) | C54—C53—C55ii | 121.2 (5) |
C18—C19—C20 | 120.7 (3) | C54—C53—H53 | 119.4 |
C18—C19—H19 | 119.7 | C55ii—C53—H53 | 119.4 |
C20—C19—H19 | 119.7 | C53—C54—C55 | 120.0 (5) |
C21—C20—C19 | 120.3 (2) | C53—C54—H54 | 120.0 |
C21—C20—H20 | 119.8 | C55—C54—H54 | 120.0 |
C19—C20—H20 | 119.8 | C53ii—C55—C54 | 118.8 (5) |
C20—C21—C22 | 121.6 (3) | C53ii—C55—H55 | 120.6 |
C20—C21—H21 | 119.2 | C54—C55—H55 | 120.6 |
C22—C21—H21 | 119.2 | C57—C56—C58iii | 120.2 (4) |
C17—C22—C21 | 116.7 (2) | C57—C56—H56 | 119.9 |
C17—C22—C26 | 123.5 (2) | C58iii—C56—H56 | 119.9 |
C21—C22—C26 | 119.8 (2) | C58—C57—C56 | 120.1 (4) |
C18—C23—C25 | 113.6 (2) | C58—C57—H57 | 120.0 |
C18—C23—C24 | 109.9 (2) | C56—C57—H57 | 120.0 |
C25—C23—C24 | 110.2 (2) | C57—C58—C56iii | 119.8 (4) |
C18—C23—H23 | 107.6 | C57—C58—H58 | 120.1 |
C25—C23—H23 | 107.6 | C56iii—C58—H58 | 120.1 |
C24—C23—H23 | 107.6 | ||
Cr1i—O1—C1—C2 | 106.4 (2) | C20—C21—C22—C26 | −178.1 (2) |
Cr1—O1—C1—C2 | −95.5 (3) | C19—C18—C23—C25 | 26.6 (3) |
Cr1—O2—C3A—C4 | 179.8 (3) | C17—C18—C23—C25 | −157.2 (2) |
Cr1—O2—C3B—C4 | 163.0 (3) | C19—C18—C23—C24 | −97.5 (3) |
O5—P1—O3—C5 | −177.08 (16) | C17—C18—C23—C24 | 78.7 (3) |
O6—P1—O3—C5 | 55.28 (18) | C17—C22—C26—C28 | 124.1 (3) |
O4—P1—O3—C5 | −60.96 (17) | C21—C22—C26—C28 | −57.5 (3) |
O5—P1—O4—C17 | −95.14 (18) | C17—C22—C26—C27 | −111.8 (3) |
O6—P1—O4—C17 | 35.88 (19) | C21—C22—C26—C27 | 66.6 (3) |
O3—P1—O4—C17 | 154.38 (17) | P2—O7—C29—C34 | −85.4 (2) |
O6—P1—O5—Cr1 | 25.8 (3) | P2—O7—C29—C30 | 100.6 (2) |
O4—P1—O5—Cr1 | 152.6 (2) | C34—C29—C30—C31 | 2.4 (4) |
O3—P1—O5—Cr1 | −98.7 (2) | O7—C29—C30—C31 | 176.1 (2) |
O9—P2—O7—C29 | 177.35 (16) | C34—C29—C30—C35 | −176.2 (2) |
O10—P2—O7—C29 | 49.62 (18) | O7—C29—C30—C35 | −2.6 (3) |
O8—P2—O7—C29 | −65.82 (17) | C29—C30—C31—C32 | −0.9 (4) |
O9—P2—O8—C41 | −81.46 (18) | C35—C30—C31—C32 | 177.7 (3) |
O10—P2—O8—C41 | 46.12 (18) | C30—C31—C32—C33 | 0.1 (4) |
O7—P2—O8—C41 | 164.64 (16) | C31—C32—C33—C34 | −0.7 (4) |
O10—P2—O9—Cr1 | 67.59 (17) | C30—C29—C34—C33 | −2.9 (3) |
O7—P2—O9—Cr1 | −58.61 (16) | O7—C29—C34—C33 | −176.51 (19) |
O8—P2—O9—Cr1 | −168.60 (13) | C30—C29—C34—C38 | 175.3 (2) |
P1—O3—C5—C10 | 96.1 (2) | O7—C29—C34—C38 | 1.6 (3) |
P1—O3—C5—C6 | −87.5 (2) | C32—C33—C34—C29 | 1.9 (4) |
C10—C5—C6—C7 | −3.7 (4) | C32—C33—C34—C38 | −176.3 (2) |
O3—C5—C6—C7 | −179.8 (2) | C29—C30—C35—C37 | 119.7 (3) |
C10—C5—C6—C11 | 172.5 (3) | C31—C30—C35—C37 | −58.9 (4) |
O3—C5—C6—C11 | −3.6 (4) | C29—C30—C35—C36 | −116.1 (3) |
C5—C6—C7—C8 | −0.2 (4) | C31—C30—C35—C36 | 65.3 (3) |
C11—C6—C7—C8 | −176.5 (3) | C29—C34—C38—C39 | 120.5 (2) |
C6—C7—C8—C9 | 3.3 (5) | C33—C34—C38—C39 | −61.4 (3) |
C7—C8—C9—C10 | −2.7 (5) | C29—C34—C38—C40 | −114.6 (3) |
C6—C5—C10—C9 | 4.2 (4) | C33—C34—C38—C40 | 63.5 (3) |
O3—C5—C10—C9 | −179.6 (2) | P2—O8—C41—C42 | −85.7 (2) |
C6—C5—C10—C14 | −173.3 (2) | P2—O8—C41—C46 | 100.1 (2) |
O3—C5—C10—C14 | 2.9 (3) | C46—C41—C42—C43 | −3.4 (4) |
C8—C9—C10—C5 | −0.9 (4) | O8—C41—C42—C43 | −177.1 (2) |
C8—C9—C10—C14 | 176.7 (3) | C46—C41—C42—C47 | 174.2 (2) |
C7—C6—C11—C13 | −53.4 (4) | O8—C41—C42—C47 | 0.5 (3) |
C5—C6—C11—C13 | 130.5 (3) | C41—C42—C43—C44 | 1.0 (4) |
C7—C6—C11—C12 | 73.3 (3) | C47—C42—C43—C44 | −176.6 (3) |
C5—C6—C11—C12 | −102.7 (3) | C42—C43—C44—C45 | 1.2 (5) |
C5—C10—C14—C16 | 108.8 (3) | C43—C44—C45—C46 | −1.2 (5) |
C9—C10—C14—C16 | −68.6 (4) | C44—C45—C46—C41 | −0.9 (4) |
C5—C10—C14—C15 | −125.4 (3) | C44—C45—C46—C50 | 175.3 (3) |
C9—C10—C14—C15 | 57.1 (3) | C42—C41—C46—C45 | 3.3 (4) |
P1—O4—C17—C22 | −84.0 (2) | O8—C41—C46—C45 | 177.2 (2) |
P1—O4—C17—C18 | 101.3 (2) | C42—C41—C46—C50 | −172.9 (2) |
C22—C17—C18—C19 | 0.8 (3) | O8—C41—C46—C50 | 1.0 (3) |
O4—C17—C18—C19 | 175.31 (19) | C41—C42—C47—C48 | 120.8 (3) |
C22—C17—C18—C23 | −175.5 (2) | C43—C42—C47—C48 | −61.7 (3) |
O4—C17—C18—C23 | −1.1 (3) | C41—C42—C47—C49 | −116.8 (3) |
C17—C18—C19—C20 | −0.2 (4) | C43—C42—C47—C49 | 60.7 (3) |
C23—C18—C19—C20 | 176.1 (2) | C45—C46—C50—C51 | −102.0 (3) |
C18—C19—C20—C21 | −0.3 (4) | C41—C46—C50—C51 | 74.0 (3) |
C19—C20—C21—C22 | 0.2 (4) | C45—C46—C50—C52 | 22.9 (4) |
C18—C17—C22—C21 | −0.9 (3) | C41—C46—C50—C52 | −161.1 (3) |
O4—C17—C22—C21 | −175.3 (2) | C55ii—C53—C54—C55 | 0.8 (7) |
C18—C17—C22—C26 | 177.5 (2) | C53—C54—C55—C53ii | −0.8 (7) |
O4—C17—C22—C26 | 3.2 (3) | C58iii—C56—C57—C58 | 0.7 (8) |
C20—C21—C22—C17 | 0.4 (4) | C56—C57—C58—C56iii | −0.7 (8) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+2, −z; (iii) −x, −y, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O10—H1···O6 | 0.99 | 1.42 | 2.399 (2) | 171 |
O2—H2···Cl1i | 0.90 | 2.12 | 3.0175 (17) | 175 |
Symmetry code: (i) −x, −y+1, −z+1. |
Run | Precatalyst | Hex-1-ene | Oct-1-ene | Dec-1-ene | Dodec-1-ene |
1 | (1).2(heptane) | 43 | 34 | 12 | 11 |
2 | (2).EtOH | 61 | 27 | 6 | 6 |
2 | (3).2C6H6 | 33 | 29 | 26 | 12 |
Run | Precatalyst | Yield (g) | M.p. (K)a | ΔHm (J g-1)a | Cryst. (%)a | SCB (%)b | Mn × 103c | Đc |
1 | (1).2(heptane) | 13.8 | 410 | 187 | 64 | 3% | 135 1.39 | 14 1.1 |
2 | (2).EtOH | 16.0 | 410 | 177 | 60 | 4% | 252 67.9 1.45 | 2.0 1.5 1.2 |
3 | (3).2C6H6 | 12.5 | 409 | 164 | 56 | 1% | 1292 1.39 | 20 1.1 |
Notes: (a) found by DSC (2nd heating); m.p. is the melting peak; ΔHm is the enthalpy of melting; Cryst. is crystallinity of polyethylene, which is calculated as ΔHm/293.100%, where 293 J g-1 is the extrapolated ΔHm for hypothetical polyethylene of 100% crystallinity. (b) SCB is short-chain branching, which was found by IR, based on the content of –CH3 groups (see Section 2.1.1). (c) Found by SEC. Mn is number average molecular mass, Đ is a polydispersity index defined as Đ = Mw/Mn, where Mw is weight average molecular mass. |