Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002928/ob6472sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002928/ob6472Isup2.hkl |
CCDC reference: 269833
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXL97.
(C18H23N2)3[PW12O40] | F(000) = 6632 |
Mr = 3679.32 | Dx = 2.744 Mg m−3 |
Monoclinic, Cc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: C -2yc | Cell parameters from 380 reflections |
a = 32.394 (4) Å | θ = 7.5–27.0° |
b = 21.167 (3) Å | µ = 15.53 mm−1 |
c = 13.0130 (15) Å | T = 288 K |
β = 93.467 (2)° | Block, dark red |
V = 8907 (2) Å3 | 0.48 × 0.27 × 0.12 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 16779 independent reflections |
Radiation source: fine-focus sealed tube | 12364 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
φ and ω scans | θmax = 27.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −41→36 |
Tmin = 0.010, Tmax = 0.158 | k = −26→21 |
26688 measured reflections | l = −16→16 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.078 | H-atom parameters constrained |
wR(F2) = 0.214 | w = 1/[σ2(Fo2) + (0.1095P)2 + 138.0939P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
16777 reflections | Δρmax = 3.79 e Å−3 |
923 parameters | Δρmin = −1.67 e Å−3 |
583 restraints | Absolute structure: Flack (1983), 7126 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.48 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
C1A | 0.2782 (10) | 0.756 (2) | 1.002 (2) | 0.099 (9) | |
H1A | 0.2498 | 0.7617 | 0.9909 | 0.119* | |
C2A | 0.3019 (9) | 0.758 (2) | 0.922 (2) | 0.088 (9) | |
H2A | 0.2895 | 0.7607 | 0.8563 | 0.106* | |
C3A | 0.3424 (9) | 0.756 (2) | 0.934 (2) | 0.102 (14) | |
C4A | 0.3611 (8) | 0.7429 (17) | 1.038 (2) | 0.073 (9) | |
H4A | 0.3894 | 0.7371 | 1.0504 | 0.088* | |
C5A | 0.3348 (9) | 0.7404 (13) | 1.112 (2) | 0.067 (6) | |
H5A | 0.3460 | 0.7340 | 1.1787 | 0.080* | |
N1A | 0.2947 (8) | 0.7462 (16) | 1.1003 (19) | 0.082 (8) | |
C6A | 0.3688 (10) | 0.763 (3) | 0.854 (2) | 0.111 (18) | |
H6A | 0.3544 | 0.7761 | 0.7932 | 0.133* | |
C7A | 0.4073 (11) | 0.757 (2) | 0.841 (3) | 0.108 (12) | |
H7A | 0.4212 | 0.7469 | 0.9032 | 0.129* | |
C8A | 0.4360 (7) | 0.7618 (15) | 0.7626 (18) | 0.105 (12) | |
C9A | 0.4197 (6) | 0.7683 (17) | 0.662 (2) | 0.121 (14) | |
H9A | 0.3912 | 0.7701 | 0.6483 | 0.145* | |
C10A | 0.4460 (8) | 0.7721 (16) | 0.5815 (16) | 0.112 (13) | |
H10A | 0.4351 | 0.7764 | 0.5141 | 0.134* | |
C11A | 0.4886 (8) | 0.7694 (16) | 0.6018 (18) | 0.107 (13) | |
C12A | 0.5049 (6) | 0.7629 (15) | 0.703 (2) | 0.103 (10) | |
H12A | 0.5334 | 0.7611 | 0.7161 | 0.124* | |
C13A | 0.4786 (8) | 0.7591 (13) | 0.7829 (16) | 0.090 (10) | |
H13A | 0.4895 | 0.7548 | 0.8503 | 0.107* | |
C14A | 0.270 (2) | 0.741 (2) | 1.194 (4) | 0.128 (17) | |
H14A | 0.2409 | 0.7436 | 1.1741 | 0.192* | |
H14B | 0.2774 | 0.7743 | 1.2414 | 0.192* | |
H14C | 0.2755 | 0.7008 | 1.2272 | 0.192* | |
N2A | 0.5182 (8) | 0.7897 (18) | 0.530 (2) | 0.102 (8) | |
C15A | 0.5623 (9) | 0.7748 (18) | 0.545 (4) | 0.095 (11) | |
H15A | 0.5734 | 0.7943 | 0.6084 | 0.114* | |
H15B | 0.5770 | 0.7920 | 0.4886 | 0.114* | |
C16A | 0.5690 (13) | 0.7027 (18) | 0.551 (4) | 0.112 (14) | |
H16A | 0.5978 | 0.6935 | 0.5456 | 0.168* | |
H16B | 0.5531 | 0.6826 | 0.4956 | 0.168* | |
H16C | 0.5603 | 0.6873 | 0.6156 | 0.168* | |
C17A | 0.5048 (15) | 0.8006 (19) | 0.420 (3) | 0.108 (11) | |
H17A | 0.5282 | 0.8186 | 0.3872 | 0.129* | |
H17B | 0.4835 | 0.8330 | 0.4187 | 0.129* | |
C18A | 0.4878 (19) | 0.746 (2) | 0.349 (3) | 0.134 (15) | |
H18A | 0.4709 | 0.7633 | 0.2930 | 0.201* | |
H18B | 0.4715 | 0.7180 | 0.3884 | 0.201* | |
H18C | 0.5105 | 0.7232 | 0.3231 | 0.201* | |
C1B | 0.6170 (8) | 0.9381 (11) | 0.538 (2) | 0.062 (5) | |
H1B | 0.5982 | 0.9362 | 0.4813 | 0.075* | |
C2B | 0.6570 (9) | 0.9291 (12) | 0.527 (2) | 0.078 (8) | |
H2B | 0.6654 | 0.9151 | 0.4638 | 0.094* | |
C3B | 0.6849 (8) | 0.9393 (13) | 0.602 (2) | 0.068 (4) | |
C4B | 0.6718 (9) | 0.9654 (14) | 0.699 (2) | 0.068 (4) | |
H4B | 0.6905 | 0.9781 | 0.7525 | 0.081* | |
C5B | 0.6312 (8) | 0.9694 (13) | 0.705 (2) | 0.068 (4) | |
H5B | 0.6215 | 0.9872 | 0.7644 | 0.081* | |
N1B | 0.6035 (7) | 0.9503 (9) | 0.6343 (17) | 0.059 (5) | |
C6B | 0.7277 (9) | 0.9359 (14) | 0.577 (3) | 0.077 (8) | |
H6B | 0.7326 | 0.9303 | 0.5075 | 0.092* | |
C7B | 0.7601 (7) | 0.9397 (15) | 0.640 (3) | 0.087 (10) | |
H7B | 0.7538 | 0.9513 | 0.7064 | 0.105* | |
C8B | 0.8041 (5) | 0.9299 (14) | 0.630 (2) | 0.104 (12) | |
C9B | 0.8215 (6) | 0.9401 (13) | 0.5362 (18) | 0.087 (9) | |
H9B | 0.8045 | 0.9473 | 0.4771 | 0.105* | |
C10B | 0.8642 (6) | 0.9396 (14) | 0.5309 (14) | 0.091 (9) | |
H10B | 0.8758 | 0.9465 | 0.4682 | 0.109* | |
C11B | 0.8895 (5) | 0.9289 (16) | 0.6192 (15) | 0.114 (16) | |
C12B | 0.8722 (6) | 0.9187 (16) | 0.7129 (14) | 0.106 (12) | |
H12B | 0.8891 | 0.9115 | 0.7719 | 0.127* | |
C13B | 0.8294 (6) | 0.9192 (15) | 0.7182 (17) | 0.106 (11) | |
H13B | 0.8178 | 0.9123 | 0.7808 | 0.127* | |
C14B | 0.5589 (8) | 0.954 (2) | 0.645 (3) | 0.102 (11) | |
H14D | 0.5446 | 0.9385 | 0.5831 | 0.153* | |
H14E | 0.5510 | 0.9967 | 0.6569 | 0.153* | |
H14F | 0.5517 | 0.9281 | 0.7022 | 0.153* | |
N2B | 0.9331 (7) | 0.922 (2) | 0.606 (3) | 0.1449 (9) | |
C15B | 0.9591 (6) | 0.904 (2) | 0.699 (3) | 0.1406 (9) | |
H15C | 0.9514 | 0.9215 | 0.7635 | 0.169* | |
H15D | 0.9888 | 0.9031 | 0.6918 | 0.169* | |
C16B | 0.9359 (11) | 0.8459 (16) | 0.662 (3) | 0.1454 (13) | |
H16D | 0.9480 | 0.8092 | 0.6950 | 0.218* | |
H16E | 0.9372 | 0.8421 | 0.5889 | 0.218* | |
H16F | 0.9075 | 0.8494 | 0.6789 | 0.218* | |
C17B | 0.9517 (9) | 0.945 (3) | 0.513 (3) | 0.16 (2) | |
H17C | 0.9367 | 0.9816 | 0.4854 | 0.188* | |
H17D | 0.9804 | 0.9569 | 0.5283 | 0.188* | |
C18B | 0.9488 (12) | 0.893 (2) | 0.441 (3) | 0.16 (2) | |
H18D | 0.9611 | 0.9053 | 0.3787 | 0.241* | |
H18E | 0.9203 | 0.8827 | 0.4262 | 0.241* | |
H18F | 0.9632 | 0.8573 | 0.4706 | 0.241* | |
C1C | 0.6280 (8) | 0.5331 (14) | 0.438 (2) | 0.084 (8) | |
H1C | 0.6162 | 0.5189 | 0.3756 | 0.101* | |
C2C | 0.6685 (9) | 0.5418 (12) | 0.448 (2) | 0.092 (5) | |
H2C | 0.6844 | 0.5354 | 0.3919 | 0.111* | |
C3C | 0.6862 (8) | 0.5593 (13) | 0.537 (3) | 0.092 (5) | |
C4C | 0.6611 (9) | 0.5697 (15) | 0.626 (2) | 0.092 (5) | |
H4C | 0.6720 | 0.5841 | 0.6895 | 0.111* | |
C5C | 0.6212 (8) | 0.5563 (14) | 0.607 (2) | 0.084 (7) | |
H5C | 0.6049 | 0.5556 | 0.6637 | 0.101* | |
N1C | 0.6026 (8) | 0.5440 (12) | 0.517 (2) | 0.080 (6) | |
C6C | 0.7289 (8) | 0.5646 (16) | 0.560 (3) | 0.092 (5) | |
H6C | 0.7347 | 0.5653 | 0.6310 | 0.111* | |
C7C | 0.7620 (8) | 0.5687 (16) | 0.513 (3) | 0.092 (5) | |
H7C | 0.7559 | 0.5624 | 0.4435 | 0.111* | |
C8C | 0.8050 (5) | 0.5795 (15) | 0.530 (3) | 0.120 (14) | |
C9C | 0.8287 (7) | 0.5748 (17) | 0.445 (2) | 0.121 (14) | |
H9C | 0.8158 | 0.5707 | 0.3798 | 0.146* | |
C10C | 0.8716 (6) | 0.5763 (17) | 0.4580 (17) | 0.125 (14) | |
H10C | 0.8874 | 0.5732 | 0.4010 | 0.150* | |
C11C | 0.8908 (5) | 0.5825 (16) | 0.5560 (18) | 0.111 (11) | |
C12C | 0.8671 (7) | 0.5871 (17) | 0.6412 (18) | 0.140 (14) | |
H12C | 0.8799 | 0.5912 | 0.7067 | 0.167* | |
C13C | 0.8242 (7) | 0.5856 (16) | 0.628 (2) | 0.139 (17) | |
H13C | 0.8083 | 0.5887 | 0.6855 | 0.167* | |
N2C | 0.9351 (8) | 0.591 (2) | 0.569 (2) | 0.134 (11) | |
C14C | 0.5572 (9) | 0.5311 (18) | 0.502 (3) | 0.092 (11) | |
H14G | 0.5502 | 0.5217 | 0.4310 | 0.138* | |
H14H | 0.5420 | 0.5675 | 0.5222 | 0.138* | |
H14I | 0.5502 | 0.4956 | 0.5437 | 0.138* | |
C15C | 0.9580 (9) | 0.569 (2) | 0.663 (3) | 0.1656 (19) | |
H15E | 0.9417 | 0.5472 | 0.7122 | 0.199* | |
H15F | 0.9843 | 0.5487 | 0.6535 | 0.199* | |
C16C | 0.9593 (12) | 0.638 (2) | 0.673 (4) | 0.1902 (17) | |
H16G | 0.9826 | 0.6502 | 0.7181 | 0.285* | |
H16H | 0.9343 | 0.6529 | 0.7012 | 0.285* | |
H16I | 0.9619 | 0.6569 | 0.6066 | 0.285* | |
C17C | 0.9610 (8) | 0.589 (3) | 0.481 (3) | 0.165 (18) | |
H17E | 0.9863 | 0.6123 | 0.4962 | 0.198* | |
H17F | 0.9465 | 0.6067 | 0.4209 | 0.198* | |
C18C | 0.9713 (11) | 0.519 (3) | 0.462 (4) | 0.21 (2) | |
H18G | 0.9907 | 0.5160 | 0.4088 | 0.313* | |
H18H | 0.9465 | 0.4965 | 0.4400 | 0.313* | |
H18I | 0.9832 | 0.5001 | 0.5239 | 0.313* | |
P1 | 0.6591 (3) | 0.7552 (3) | 1.0743 (8) | 0.02866 (7) | |
W1 | 0.66249 (6) | 0.72271 (8) | 1.34172 (12) | 0.0560 (4) | |
W2 | 0.60474 (6) | 0.62124 (7) | 1.17329 (13) | 0.0557 (4) | |
W3 | 0.71395 (5) | 0.61998 (8) | 1.17933 (13) | 0.0557 (4) | |
W4 | 0.59981 (5) | 0.64956 (7) | 0.89903 (11) | 0.0507 (4) | |
W5 | 0.65405 (5) | 0.77893 (8) | 0.80115 (12) | 0.0522 (4) | |
W6 | 0.70901 (5) | 0.64769 (7) | 0.90654 (12) | 0.0532 (4) | |
W7 | 0.60134 (6) | 0.88319 (7) | 0.96760 (13) | 0.0589 (5) | |
W8 | 0.60539 (6) | 0.85515 (7) | 1.23398 (12) | 0.0543 (4) | |
W9 | 0.54765 (5) | 0.75359 (7) | 1.06742 (12) | 0.0509 (4) | |
W10 | 0.71619 (5) | 0.85501 (8) | 1.23905 (11) | 0.0510 (4) | |
W11 | 0.71224 (5) | 0.88282 (7) | 0.97280 (12) | 0.0521 (4) | |
W12 | 0.76749 (5) | 0.75205 (8) | 1.07759 (13) | 0.0546 (4) | |
O1 | 0.6592 (6) | 0.6964 (8) | 1.1553 (14) | 0.052 (5) | |
O2 | 0.6557 (6) | 0.7172 (10) | 0.9627 (12) | 0.054 (5) | |
O3 | 0.6181 (5) | 0.7900 (8) | 1.0836 (14) | 0.052 (4) | |
O4 | 0.6973 (5) | 0.7913 (11) | 1.0819 (13) | 0.055 (5) | |
O5 | 0.6651 (11) | 0.7165 (14) | 1.472 (2) | 0.073 (8) | |
O6 | 0.5753 (9) | 0.5589 (10) | 1.2130 (18) | 0.061 (7) | |
O7 | 0.7399 (9) | 0.5597 (13) | 1.229 (2) | 0.067 (7) | |
O8 | 0.5770 (10) | 0.6020 (14) | 0.816 (2) | 0.079 (7) | |
O9 | 0.6523 (9) | 0.7994 (14) | 0.6752 (18) | 0.066 (7) | |
O10 | 0.7364 (7) | 0.6030 (11) | 0.8246 (19) | 0.056 (6) | |
O11 | 0.5760 (11) | 0.9493 (13) | 0.920 (3) | 0.097 (11) | |
O12 | 0.5853 (10) | 0.9079 (12) | 1.311 (2) | 0.076 (8) | |
O13 | 0.4917 (7) | 0.7478 (14) | 1.058 (2) | 0.074 (8) | |
O14 | 0.7471 (8) | 0.9047 (12) | 1.318 (2) | 0.066 (7) | |
O15 | 0.7305 (10) | 0.9433 (15) | 0.920 (3) | 0.089 (9) | |
O16 | 0.8148 (10) | 0.7441 (14) | 1.073 (2) | 0.075 (8) | |
O17 | 0.7045 (8) | 0.7922 (11) | 1.3470 (15) | 0.0567 (4) | |
O18 | 0.7026 (7) | 0.6690 (11) | 1.2862 (15) | 0.0539 (3) | |
O19 | 0.6232 (6) | 0.7832 (9) | 1.3146 (15) | 0.047 (5) | |
O20 | 0.6229 (9) | 0.6692 (15) | 1.287 (2) | 0.080 (7) | |
O21 | 0.6606 (6) | 0.5954 (10) | 1.1605 (17) | 0.056 (5) | |
O22 | 0.5660 (7) | 0.6813 (12) | 1.1528 (17) | 0.059 (6) | |
O23 | 0.6064 (6) | 0.6090 (9) | 1.0284 (15) | 0.039 (4) | |
O24 | 0.7492 (6) | 0.6857 (10) | 1.1644 (15) | 0.049 (5) | |
O25 | 0.7057 (9) | 0.6105 (11) | 1.0328 (18) | 0.069 (7) | |
O26 | 0.6561 (8) | 0.6132 (12) | 0.8713 (19) | 0.070 (6) | |
O27 | 0.5657 (8) | 0.7089 (12) | 0.950 (2) | 0.068 (7) | |
O28 | 0.6143 (6) | 0.7132 (10) | 0.8390 (19) | 0.061 (6) | |
O29 | 0.6987 (8) | 0.8379 (14) | 0.839 (2) | 0.076 (7) | |
O30 | 0.6972 (8) | 0.7072 (12) | 0.7915 (19) | 0.068 (7) | |
O31 | 0.6166 (10) | 0.8401 (14) | 0.828 (2) | 0.081 (7) | |
O32 | 0.7453 (7) | 0.7108 (11) | 0.9647 (13) | 0.053 (5) | |
O33 | 0.5963 (7) | 0.9046 (11) | 1.1078 (17) | 0.052 (5) | |
O34 | 0.5503 (7) | 0.8289 (10) | 0.9878 (17) | 0.059 (6) | |
O35 | 0.6605 (8) | 0.9235 (12) | 0.9544 (19) | 0.067 (6) | |
O36 | 0.5544 (7) | 0.8087 (11) | 1.1848 (17) | 0.059 (6) | |
O37 | 0.6616 (6) | 0.8793 (10) | 1.2325 (17) | 0.054 (5) | |
O38 | 0.7613 (7) | 0.8040 (11) | 1.1907 (16) | 0.051 (5) | |
O39 | 0.7245 (7) | 0.9022 (14) | 1.1168 (15) | 0.066 (7) | |
O40 | 0.7603 (9) | 0.8234 (14) | 0.994 (2) | 0.073 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1A | 0.086 (13) | 0.11 (2) | 0.096 (13) | 0.016 (16) | 0.001 (9) | 0.000 (16) |
C2A | 0.079 (12) | 0.12 (2) | 0.059 (10) | −0.013 (15) | −0.028 (9) | −0.005 (14) |
C3A | 0.079 (11) | 0.16 (4) | 0.066 (13) | −0.01 (2) | −0.010 (10) | −0.03 (2) |
C4A | 0.032 (11) | 0.09 (2) | 0.098 (17) | −0.026 (14) | −0.011 (9) | 0.025 (18) |
C5A | 0.081 (13) | 0.037 (15) | 0.081 (14) | 0.001 (14) | 0.002 (11) | 0.010 (15) |
N1A | 0.076 (13) | 0.10 (2) | 0.078 (11) | 0.020 (17) | 0.033 (11) | −0.004 (17) |
C6A | 0.087 (16) | 0.18 (5) | 0.06 (2) | 0.06 (3) | −0.003 (15) | 0.00 (3) |
C7A | 0.080 (14) | 0.10 (3) | 0.14 (2) | 0.01 (3) | 0.014 (17) | 0.00 (3) |
C8A | 0.073 (10) | 0.13 (3) | 0.110 (14) | −0.01 (2) | −0.001 (9) | −0.07 (2) |
C9A | 0.055 (14) | 0.17 (4) | 0.135 (19) | −0.04 (2) | −0.010 (11) | 0.02 (3) |
C10A | 0.077 (16) | 0.14 (3) | 0.117 (15) | 0.06 (2) | 0.000 (11) | −0.02 (3) |
C11A | 0.071 (14) | 0.14 (4) | 0.111 (15) | 0.02 (2) | 0.005 (14) | 0.02 (3) |
C12A | 0.077 (11) | 0.13 (2) | 0.103 (15) | −0.001 (16) | −0.001 (9) | −0.019 (17) |
C13A | 0.072 (10) | 0.08 (2) | 0.118 (16) | −0.016 (17) | −0.003 (10) | 0.06 (2) |
C14A | 0.18 (4) | 0.09 (3) | 0.12 (2) | 0.00 (3) | 0.10 (3) | −0.01 (3) |
N2A | 0.063 (13) | 0.12 (2) | 0.121 (14) | −0.003 (15) | −0.014 (13) | 0.038 (16) |
C15A | 0.057 (14) | 0.112 (19) | 0.12 (3) | −0.009 (18) | 0.00 (2) | −0.01 (2) |
C16A | 0.06 (2) | 0.12 (2) | 0.15 (3) | 0.002 (17) | 0.01 (2) | 0.03 (3) |
C17A | 0.11 (2) | 0.114 (19) | 0.098 (14) | 0.008 (16) | 0.010 (15) | 0.008 (13) |
C18A | 0.12 (2) | 0.14 (2) | 0.139 (19) | −0.007 (17) | 0.011 (17) | −0.020 (17) |
C1B | 0.099 (10) | 0.023 (12) | 0.064 (11) | −0.018 (13) | −0.006 (10) | −0.012 (12) |
C2B | 0.104 (12) | 0.087 (18) | 0.044 (10) | −0.002 (15) | 0.007 (9) | −0.006 (12) |
C3B | 0.097 (9) | 0.046 (10) | 0.058 (9) | 0.020 (9) | −0.013 (9) | 0.008 (8) |
C4B | 0.097 (9) | 0.046 (10) | 0.058 (9) | 0.020 (9) | −0.013 (9) | 0.008 (8) |
C5B | 0.097 (9) | 0.046 (10) | 0.058 (9) | 0.020 (9) | −0.013 (9) | 0.008 (8) |
N1B | 0.087 (9) | 0.023 (9) | 0.066 (10) | −0.004 (9) | −0.001 (8) | −0.008 (9) |
C6B | 0.105 (12) | 0.035 (15) | 0.09 (2) | 0.028 (17) | 0.009 (13) | −0.009 (16) |
C7B | 0.090 (10) | 0.027 (15) | 0.15 (3) | −0.002 (15) | 0.011 (12) | −0.03 (2) |
C8B | 0.093 (12) | 0.10 (3) | 0.12 (2) | 0.02 (2) | 0.008 (11) | 0.02 (3) |
C9B | 0.095 (13) | 0.06 (2) | 0.104 (18) | 0.026 (19) | −0.004 (13) | 0.02 (2) |
C10B | 0.093 (13) | 0.094 (18) | 0.084 (13) | −0.002 (15) | −0.005 (11) | 0.006 (15) |
C11B | 0.091 (11) | 0.18 (5) | 0.072 (17) | −0.01 (3) | −0.006 (11) | −0.02 (3) |
C12B | 0.099 (14) | 0.12 (3) | 0.096 (16) | 0.02 (2) | 0.002 (15) | 0.03 (2) |
C13B | 0.101 (14) | 0.13 (3) | 0.085 (16) | 0.00 (2) | 0.012 (12) | −0.01 (2) |
C14B | 0.089 (9) | 0.10 (2) | 0.121 (19) | −0.033 (15) | 0.017 (11) | −0.009 (16) |
N2B | 0.080 | 0.173 | 0.177 | 0.01 (2) | −0.03 (2) | 0.04 (3) |
C15B | 0.080 | 0.173 | 0.177 | −0.02 (3) | 0.08 (2) | 0.01 (4) |
C16B | 0.080 | 0.173 | 0.177 | 0.00 (3) | −0.04 (3) | 0.02 (5) |
C17B | 0.11 (3) | 0.18 (3) | 0.18 (3) | −0.01 (2) | 0.01 (2) | −0.01 (2) |
C18B | 0.21 (7) | 0.10 (4) | 0.16 (3) | −0.02 (4) | −0.04 (4) | 0.05 (3) |
C1C | 0.093 (12) | 0.06 (2) | 0.095 (16) | 0.019 (17) | −0.001 (11) | 0.032 (17) |
C2C | 0.098 (10) | 0.044 (9) | 0.133 (16) | 0.014 (8) | −0.011 (9) | 0.035 (10) |
C3C | 0.098 (10) | 0.044 (9) | 0.133 (16) | 0.014 (8) | −0.011 (9) | 0.035 (10) |
C4C | 0.098 (10) | 0.044 (9) | 0.133 (16) | 0.014 (8) | −0.011 (9) | 0.035 (10) |
C5C | 0.092 (11) | 0.06 (2) | 0.098 (14) | 0.051 (15) | −0.018 (11) | 0.011 (16) |
N1C | 0.110 (11) | 0.038 (12) | 0.091 (12) | −0.004 (12) | −0.001 (9) | 0.008 (12) |
C6C | 0.098 (10) | 0.044 (9) | 0.133 (16) | 0.014 (8) | −0.011 (9) | 0.035 (10) |
C7C | 0.098 (10) | 0.044 (9) | 0.133 (16) | 0.014 (8) | −0.011 (9) | 0.035 (10) |
C8C | 0.07 (2) | 0.08 (3) | 0.20 (3) | 0.03 (2) | 0.025 (15) | 0.06 (3) |
C9C | 0.12 (2) | 0.11 (3) | 0.13 (2) | 0.00 (3) | −0.005 (17) | 0.05 (3) |
C10C | 0.107 (19) | 0.15 (4) | 0.121 (16) | 0.00 (3) | 0.031 (17) | −0.01 (3) |
C11C | 0.113 (13) | 0.10 (2) | 0.124 (17) | −0.016 (16) | 0.011 (12) | 0.011 (17) |
C12C | 0.15 (2) | 0.15 (2) | 0.119 (16) | −0.003 (18) | 0.012 (14) | −0.010 (18) |
C13C | 0.15 (2) | 0.12 (4) | 0.16 (3) | 0.08 (3) | 0.06 (2) | 0.02 (3) |
N2C | 0.113 (13) | 0.15 (2) | 0.140 (19) | −0.008 (16) | −0.001 (15) | 0.039 (16) |
C14C | 0.089 (12) | 0.08 (2) | 0.11 (3) | 0.045 (17) | −0.006 (13) | 0.00 (2) |
C15C | 0.154 | 0.168 | 0.169 | −0.02 (5) | −0.04 (5) | −0.05 (5) |
C16C | 0.173 | 0.198 | 0.209 | −0.06 (5) | 0.09 (4) | 0.06 (5) |
C17C | 0.16 (3) | 0.18 (2) | 0.15 (2) | 0.002 (19) | 0.019 (17) | 0.001 (19) |
C18C | 0.21 (3) | 0.20 (2) | 0.21 (3) | 0.014 (19) | 0.022 (19) | −0.018 (19) |
P1 | 0.030 | 0.028 | 0.028 | −0.003 (2) | −0.0007 (17) | −0.008 (2) |
W1 | 0.0619 (11) | 0.0698 (10) | 0.0361 (8) | 0.0001 (8) | 0.0019 (7) | −0.0013 (8) |
W2 | 0.0685 (11) | 0.0424 (8) | 0.0562 (10) | −0.0080 (7) | 0.0030 (8) | 0.0006 (7) |
W3 | 0.0591 (10) | 0.0517 (9) | 0.0549 (10) | 0.0100 (7) | −0.0078 (8) | 0.0025 (7) |
W4 | 0.0652 (10) | 0.0411 (7) | 0.0443 (9) | −0.0050 (6) | −0.0095 (7) | −0.0047 (6) |
W5 | 0.0541 (10) | 0.0631 (9) | 0.0389 (8) | 0.0052 (8) | −0.0025 (7) | 0.0020 (7) |
W6 | 0.0648 (11) | 0.0501 (9) | 0.0450 (9) | 0.0027 (7) | 0.0058 (8) | −0.0060 (7) |
W7 | 0.0785 (12) | 0.0402 (8) | 0.0559 (10) | 0.0078 (7) | −0.0140 (9) | 0.0004 (7) |
W8 | 0.0680 (11) | 0.0486 (9) | 0.0467 (9) | 0.0052 (7) | 0.0068 (8) | −0.0072 (7) |
W9 | 0.0514 (9) | 0.0543 (8) | 0.0465 (9) | −0.0009 (7) | −0.0021 (7) | 0.0025 (7) |
W10 | 0.0495 (9) | 0.0579 (9) | 0.0454 (9) | −0.0055 (6) | 0.0000 (7) | −0.0077 (7) |
W11 | 0.0494 (9) | 0.0527 (9) | 0.0544 (10) | −0.0075 (6) | 0.0044 (7) | 0.0011 (7) |
W12 | 0.0415 (9) | 0.0688 (9) | 0.0529 (10) | −0.0046 (7) | −0.0014 (7) | −0.0003 (7) |
O1 | 0.077 (13) | 0.030 (9) | 0.049 (10) | −0.004 (8) | −0.007 (9) | −0.004 (8) |
O2 | 0.056 (11) | 0.079 (14) | 0.025 (8) | −0.007 (10) | −0.002 (7) | −0.020 (8) |
O3 | 0.037 (10) | 0.058 (11) | 0.061 (11) | 0.013 (8) | −0.002 (8) | −0.002 (8) |
O4 | 0.027 (9) | 0.092 (15) | 0.045 (10) | 0.002 (9) | 0.001 (7) | −0.021 (10) |
O5 | 0.075 (11) | 0.076 (11) | 0.068 (11) | −0.008 (8) | −0.004 (8) | 0.004 (8) |
O6 | 0.098 (16) | 0.031 (9) | 0.057 (12) | −0.018 (10) | 0.034 (12) | −0.001 (9) |
O7 | 0.072 (10) | 0.064 (10) | 0.065 (10) | −0.009 (8) | 0.009 (8) | −0.011 (8) |
O8 | 0.085 (11) | 0.074 (10) | 0.076 (10) | −0.016 (8) | −0.012 (8) | −0.013 (8) |
O9 | 0.072 (16) | 0.092 (18) | 0.032 (10) | −0.023 (14) | −0.005 (10) | −0.002 (11) |
O10 | 0.053 (9) | 0.048 (8) | 0.068 (9) | 0.012 (7) | 0.011 (7) | −0.024 (7) |
O11 | 0.12 (2) | 0.052 (14) | 0.11 (2) | 0.022 (14) | −0.063 (19) | 0.008 (15) |
O12 | 0.093 (15) | 0.062 (13) | 0.071 (13) | −0.029 (11) | −0.012 (11) | 0.009 (11) |
O13 | 0.035 (7) | 0.101 (15) | 0.082 (14) | −0.010 (10) | −0.028 (10) | −0.005 (12) |
O14 | 0.072 (10) | 0.063 (10) | 0.062 (9) | −0.004 (8) | −0.011 (8) | −0.005 (8) |
O15 | 0.090 (16) | 0.070 (14) | 0.104 (17) | 0.011 (12) | −0.022 (13) | 0.010 (13) |
O16 | 0.081 (11) | 0.084 (11) | 0.063 (10) | −0.001 (8) | 0.016 (8) | −0.002 (8) |
O17 | 0.067 | 0.066 | 0.037 | 0.004 (11) | 0.009 (9) | 0.033 (8) |
O18 | 0.055 | 0.061 | 0.047 | −0.007 (9) | 0.018 (8) | −0.040 (7) |
O19 | 0.041 (9) | 0.048 (9) | 0.054 (10) | 0.010 (6) | 0.035 (8) | 0.020 (8) |
O20 | 0.075 (10) | 0.089 (10) | 0.074 (10) | −0.005 (8) | −0.002 (8) | −0.018 (8) |
O21 | 0.038 (7) | 0.065 (9) | 0.064 (9) | −0.015 (7) | 0.003 (7) | −0.029 (7) |
O22 | 0.064 (12) | 0.078 (12) | 0.038 (9) | 0.038 (10) | 0.021 (9) | 0.014 (9) |
O23 | 0.039 (8) | 0.040 (7) | 0.035 (5) | 0.016 (6) | −0.013 (6) | −0.007 (5) |
O24 | 0.044 (11) | 0.054 (12) | 0.047 (10) | −0.008 (9) | −0.002 (9) | 0.015 (9) |
O25 | 0.11 (2) | 0.048 (13) | 0.045 (8) | −0.010 (13) | 0.008 (13) | 0.017 (10) |
O26 | 0.068 (8) | 0.078 (10) | 0.063 (9) | 0.002 (7) | 0.006 (7) | −0.005 (8) |
O27 | 0.070 (13) | 0.058 (12) | 0.075 (13) | 0.001 (10) | −0.011 (11) | 0.019 (10) |
O28 | 0.026 (9) | 0.052 (11) | 0.105 (18) | 0.010 (8) | 0.009 (11) | −0.011 (12) |
O29 | 0.048 (11) | 0.097 (14) | 0.082 (12) | −0.003 (9) | −0.007 (10) | −0.029 (11) |
O30 | 0.063 (10) | 0.074 (10) | 0.069 (10) | 0.014 (8) | 0.012 (8) | 0.006 (8) |
O31 | 0.078 (10) | 0.084 (10) | 0.082 (10) | 0.013 (7) | 0.016 (8) | −0.007 (8) |
O32 | 0.061 (11) | 0.072 (12) | 0.025 (8) | −0.025 (9) | −0.009 (8) | −0.008 (8) |
O33 | 0.068 (9) | 0.054 (9) | 0.031 (6) | −0.009 (7) | −0.016 (7) | −0.001 (7) |
O34 | 0.072 (10) | 0.046 (8) | 0.056 (9) | 0.003 (7) | −0.006 (8) | −0.016 (7) |
O35 | 0.059 (9) | 0.075 (10) | 0.067 (10) | 0.004 (8) | 0.000 (8) | 0.002 (8) |
O36 | 0.068 (9) | 0.059 (9) | 0.051 (8) | 0.003 (7) | 0.010 (7) | −0.011 (7) |
O37 | 0.039 (9) | 0.060 (11) | 0.065 (11) | 0.005 (8) | 0.015 (9) | 0.003 (9) |
O38 | 0.063 (9) | 0.053 (9) | 0.037 (8) | 0.010 (7) | 0.015 (7) | −0.001 (7) |
O39 | 0.043 (13) | 0.13 (2) | 0.028 (9) | −0.014 (12) | 0.007 (9) | 0.009 (11) |
O40 | 0.071 (8) | 0.073 (9) | 0.075 (11) | 0.013 (6) | −0.002 (8) | 0.002 (8) |
C1A—C2A | 1.33 (2) | C8C—C9C | 1.3900 |
C1A—N1A | 1.37 (3) | C8C—C13C | 1.3900 |
C1A—H1A | 0.9300 | C9C—C10C | 1.3900 |
C2A—C3A | 1.31 (3) | C9C—H9C | 0.9300 |
C2A—H2A | 0.9300 | C10C—C11C | 1.3900 |
C3A—C6A | 1.40 (3) | C10C—H10C | 0.9300 |
C3A—C4A | 1.47 (3) | C11C—C12C | 1.3900 |
C4A—C5A | 1.33 (3) | C11C—N2C | 1.446 (18) |
C4A—H4A | 0.9300 | C12C—C13C | 1.3900 |
C5A—N1A | 1.30 (3) | C12C—H12C | 0.9300 |
C5A—H5A | 0.9300 | C13C—H13C | 0.9300 |
N1A—C14A | 1.51 (3) | N2C—C17C | 1.46 (3) |
C6A—C7A | 1.27 (3) | N2C—C15C | 1.47 (3) |
C6A—H6A | 0.9300 | C14C—H14G | 0.9600 |
C7A—C8A | 1.43 (3) | C14C—H14H | 0.9600 |
C7A—H7A | 0.9300 | C14C—H14I | 0.9600 |
C8A—C9A | 1.3900 | C15C—C16C | 1.47 (3) |
C8A—C13A | 1.3900 | C15C—H15E | 0.9700 |
C9A—C10A | 1.3900 | C15C—H15F | 0.9700 |
C9A—H9A | 0.9300 | C16C—H16G | 0.9600 |
C10A—C11A | 1.3900 | C16C—H16H | 0.9600 |
C10A—H10A | 0.9300 | C16C—H16I | 0.9600 |
C11A—C12A | 1.3900 | C17C—C18C | 1.54 (5) |
C11A—N2A | 1.45 (2) | C17C—H17E | 0.9700 |
C12A—C13A | 1.3900 | C17C—H17F | 0.9700 |
C12A—H12A | 0.9300 | C18C—H18G | 0.9600 |
C13A—H13A | 0.9300 | C18C—H18H | 0.9600 |
C14A—H14A | 0.9600 | C18C—H18I | 0.9600 |
C14A—H14B | 0.9600 | P1—O4 | 1.45 (2) |
C14A—H14C | 0.9600 | P1—O3 | 1.530 (19) |
N2A—C15A | 1.46 (3) | P1—O1 | 1.63 (2) |
N2A—C17A | 1.49 (3) | P1—O2 | 1.657 (18) |
C15A—C16A | 1.54 (3) | W1—O5 | 1.70 (3) |
C15A—H15A | 0.9700 | W1—O20 | 1.82 (3) |
C15A—H15B | 0.9700 | W1—O19 | 1.825 (18) |
C16A—H16A | 0.9600 | W1—O18 | 1.901 (19) |
C16A—H16B | 0.9600 | W1—O17 | 2.00 (3) |
C16A—H16C | 0.9600 | W1—O1 | 2.484 (18) |
C17A—C18A | 1.55 (3) | W2—O6 | 1.73 (2) |
C17A—H17A | 0.9700 | W2—O22 | 1.79 (2) |
C17A—H17B | 0.9700 | W2—O20 | 1.86 (3) |
C18A—H18A | 0.9600 | W2—O23 | 1.908 (19) |
C18A—H18B | 0.9600 | W2—O21 | 1.91 (2) |
C18A—H18C | 0.9600 | W2—O1 | 2.397 (19) |
C1B—C2B | 1.33 (3) | W3—O7 | 1.64 (3) |
C1B—N1B | 1.37 (3) | W3—O18 | 1.791 (16) |
C1B—H1B | 0.9300 | W3—O21 | 1.81 (2) |
C2B—C3B | 1.31 (3) | W3—O24 | 1.818 (19) |
C2B—H2B | 0.9300 | W3—O25 | 1.92 (2) |
C3B—C6B | 1.44 (3) | W3—O1 | 2.41 (2) |
C3B—C4B | 1.47 (3) | W4—O8 | 1.62 (3) |
C4B—C5B | 1.33 (3) | W4—O28 | 1.64 (2) |
C4B—H4B | 0.9300 | W4—O27 | 1.83 (3) |
C5B—N1B | 1.31 (3) | W4—O23 | 1.889 (19) |
C5B—H5B | 0.9300 | W4—O26 | 2.03 (3) |
N1B—C14B | 1.464 (19) | W4—O2 | 2.415 (19) |
C6B—C7B | 1.30 (3) | W5—O9 | 1.69 (2) |
C6B—H6B | 0.9300 | W5—O31 | 1.82 (3) |
C7B—C8B | 1.454 (18) | W5—O29 | 1.95 (3) |
C7B—H7B | 0.9300 | W5—O28 | 1.98 (2) |
C8B—C9B | 1.3900 | W5—O30 | 2.07 (2) |
C8B—C13B | 1.3900 | W5—O2 | 2.473 (19) |
C9B—C10B | 1.3900 | W6—O10 | 1.713 (19) |
C9B—H9B | 0.9300 | W6—O25 | 1.83 (2) |
C10B—C11B | 1.3900 | W6—O26 | 1.89 (3) |
C10B—H10B | 0.9300 | W6—O32 | 1.906 (18) |
C11B—C12B | 1.3900 | W6—O30 | 1.98 (3) |
C11B—N2B | 1.441 (18) | W6—O2 | 2.42 (2) |
C12B—C13B | 1.3900 | W7—O11 | 1.72 (3) |
C12B—H12B | 0.9300 | W7—O33 | 1.90 (2) |
C13B—H13B | 0.9300 | W7—O34 | 2.05 (2) |
C14B—H14D | 0.9600 | W7—O31 | 2.11 (3) |
C14B—H14E | 0.9600 | W7—O35 | 2.11 (3) |
C14B—H14F | 0.9600 | W7—O3 | 2.524 (16) |
N2B—C17B | 1.47 (3) | W8—O12 | 1.66 (3) |
N2B—C15B | 1.48 (3) | W8—O37 | 1.89 (2) |
C15B—C16B | 1.50 (3) | W8—O19 | 1.919 (18) |
C15B—H15C | 0.9700 | W8—O33 | 1.95 (2) |
C15B—H15D | 0.9700 | W8—O36 | 2.00 (2) |
C16B—H16D | 0.9600 | W8—O3 | 2.449 (19) |
C16B—H16E | 0.9600 | W9—O13 | 1.81 (2) |
C16B—H16F | 0.9600 | W9—O34 | 1.91 (2) |
C17B—C18B | 1.44 (4) | W9—O27 | 1.92 (3) |
C17B—H17C | 0.9700 | W9—O36 | 1.92 (2) |
C17B—H17D | 0.9700 | W9—O22 | 1.96 (2) |
C18B—H18D | 0.9600 | W9—O3 | 2.405 (19) |
C18B—H18E | 0.9600 | W10—O14 | 1.74 (3) |
C18B—H18F | 0.9600 | W10—O37 | 1.84 (2) |
C1C—C2C | 1.32 (3) | W10—O39 | 1.91 (2) |
C1C—N1C | 1.37 (3) | W10—O38 | 1.95 (2) |
C1C—H1C | 0.9300 | W10—O17 | 1.987 (18) |
C2C—C3C | 1.31 (3) | W10—O4 | 2.495 (18) |
C2C—H2C | 0.9300 | W11—O15 | 1.59 (3) |
C3C—C6C | 1.40 (2) | W11—O35 | 1.89 (2) |
C3C—C4C | 1.48 (3) | W11—O39 | 1.94 (2) |
C4C—C5C | 1.33 (3) | W11—O40 | 2.01 (3) |
C4C—H4C | 0.9300 | W11—O29 | 2.01 (3) |
C5C—N1C | 1.31 (3) | W11—O4 | 2.47 (2) |
C5C—H5C | 0.9300 | W12—O16 | 1.55 (3) |
N1C—C14C | 1.50 (3) | W12—O32 | 1.819 (17) |
C6C—C7C | 1.26 (2) | W12—O38 | 1.86 (2) |
C6C—H6C | 0.9300 | W12—O40 | 1.86 (3) |
C7C—C8C | 1.42 (2) | W12—O24 | 1.918 (18) |
C7C—H7C | 0.9300 | W12—O4 | 2.425 (17) |
C2A—C1A—N1A | 121 (3) | O1—P1—O2 | 101.2 (11) |
C2A—C1A—H1A | 119.3 | O5—W1—O20 | 109.7 (15) |
N1A—C1A—H1A | 119.3 | O5—W1—O19 | 103.9 (13) |
C3A—C2A—C1A | 122 (3) | O20—W1—O19 | 83.8 (13) |
C3A—C2A—H2A | 119.0 | O5—W1—O18 | 109.8 (13) |
C1A—C2A—H2A | 119.0 | O20—W1—O18 | 87.7 (12) |
C2A—C3A—C6A | 124 (3) | O19—W1—O18 | 146.2 (9) |
C2A—C3A—C4A | 118 (2) | O5—W1—O17 | 91.7 (12) |
C6A—C3A—C4A | 118 (2) | O20—W1—O17 | 158.3 (12) |
C5A—C4A—C3A | 115 (2) | O19—W1—O17 | 87.5 (9) |
C5A—C4A—H4A | 122.4 | O18—W1—O17 | 88.5 (10) |
C3A—C4A—H4A | 122.4 | O5—W1—O1 | 162.6 (11) |
N1A—C5A—C4A | 126 (2) | O20—W1—O1 | 59.3 (11) |
N1A—C5A—H5A | 116.9 | O19—W1—O1 | 88.8 (8) |
C4A—C5A—H5A | 116.9 | O18—W1—O1 | 59.0 (8) |
C5A—N1A—C1A | 117 (2) | O17—W1—O1 | 100.8 (7) |
C5A—N1A—C14A | 118 (4) | O6—W2—O22 | 101.1 (13) |
C1A—N1A—C14A | 125 (4) | O6—W2—O20 | 109.6 (13) |
C7A—C6A—C3A | 137 (3) | O22—W2—O20 | 85.1 (13) |
C7A—C6A—H6A | 111.5 | O6—W2—O23 | 104.0 (10) |
C3A—C6A—H6A | 111.5 | O22—W2—O23 | 90.6 (9) |
C6A—C7A—C8A | 141 (3) | O20—W2—O23 | 146.4 (12) |
C6A—C7A—H7A | 109.6 | O6—W2—O21 | 110.6 (12) |
C8A—C7A—H7A | 109.6 | O22—W2—O21 | 148.0 (11) |
C9A—C8A—C13A | 120.0 | O20—W2—O21 | 88.2 (11) |
C9A—C8A—C7A | 117 (2) | O23—W2—O21 | 77.9 (8) |
C13A—C8A—C7A | 123 (2) | O6—W2—O1 | 163.8 (11) |
C10A—C9A—C8A | 120.0 | O22—W2—O1 | 91.5 (10) |
C10A—C9A—H9A | 120.0 | O20—W2—O1 | 61.0 (10) |
C8A—C9A—H9A | 120.0 | O23—W2—O1 | 85.9 (7) |
C9A—C10A—C11A | 120.0 | O21—W2—O1 | 58.3 (8) |
C9A—C10A—H10A | 120.0 | O7—W3—O18 | 105.5 (13) |
C11A—C10A—H10A | 120.0 | O7—W3—O21 | 107.0 (13) |
C12A—C11A—C10A | 120.0 | O18—W3—O21 | 91.9 (10) |
C12A—C11A—N2A | 114 (2) | O7—W3—O24 | 109.1 (12) |
C10A—C11A—N2A | 124 (2) | O18—W3—O24 | 78.5 (10) |
C13A—C12A—C11A | 120.0 | O21—W3—O24 | 143.9 (10) |
C13A—C12A—H12A | 120.0 | O7—W3—O25 | 110.5 (12) |
C11A—C12A—H12A | 120.0 | O18—W3—O25 | 144.0 (11) |
C12A—C13A—C8A | 120.0 | O21—W3—O25 | 76.2 (11) |
C12A—C13A—H13A | 120.0 | O24—W3—O25 | 91.4 (10) |
C8A—C13A—H13A | 120.0 | O7—W3—O1 | 158.4 (10) |
N1A—C14A—H14A | 109.5 | O18—W3—O1 | 61.8 (9) |
N1A—C14A—H14B | 109.5 | O21—W3—O1 | 59.0 (9) |
H14A—C14A—H14B | 109.5 | O24—W3—O1 | 86.3 (8) |
N1A—C14A—H14C | 109.5 | O25—W3—O1 | 83.4 (9) |
H14A—C14A—H14C | 109.5 | O8—W4—O28 | 109.0 (14) |
H14B—C14A—H14C | 109.5 | O8—W4—O27 | 114.1 (14) |
C11A—N2A—C15A | 122 (3) | O28—W4—O27 | 78.8 (10) |
C11A—N2A—C17A | 120 (3) | O8—W4—O23 | 109.4 (13) |
C15A—N2A—C17A | 113 (3) | O28—W4—O23 | 141.0 (10) |
N2A—C15A—C16A | 111 (3) | O27—W4—O23 | 91.5 (10) |
N2A—C15A—H15A | 109.5 | O8—W4—O26 | 91.4 (13) |
C16A—C15A—H15A | 109.5 | O28—W4—O26 | 86.6 (10) |
N2A—C15A—H15B | 109.5 | O27—W4—O26 | 153.6 (11) |
C16A—C15A—H15B | 109.5 | O23—W4—O26 | 86.1 (9) |
H15A—C15A—H15B | 108.1 | O8—W4—O2 | 154.0 (12) |
C15A—C16A—H16A | 109.5 | O28—W4—O2 | 56.4 (9) |
C15A—C16A—H16B | 109.5 | O27—W4—O2 | 85.7 (10) |
H16A—C16A—H16B | 109.5 | O23—W4—O2 | 85.5 (7) |
C15A—C16A—H16C | 109.5 | O26—W4—O2 | 67.9 (9) |
H16A—C16A—H16C | 109.5 | O9—W5—O31 | 91.3 (13) |
H16B—C16A—H16C | 109.5 | O9—W5—O29 | 93.6 (13) |
N2A—C17A—C18A | 122 (3) | O31—W5—O29 | 89.3 (13) |
N2A—C17A—H17A | 106.9 | O9—W5—O28 | 115.9 (11) |
C18A—C17A—H17A | 106.9 | O31—W5—O28 | 90.0 (11) |
N2A—C17A—H17B | 106.9 | O29—W5—O28 | 150.6 (12) |
C18A—C17A—H17B | 106.9 | O9—W5—O30 | 96.4 (12) |
H17A—C17A—H17B | 106.7 | O31—W5—O30 | 172.2 (11) |
C17A—C18A—H18A | 109.5 | O29—W5—O30 | 89.6 (12) |
C17A—C18A—H18B | 109.5 | O28—W5—O30 | 87.2 (9) |
H18A—C18A—H18B | 109.5 | O9—W5—O2 | 162.9 (11) |
C17A—C18A—H18C | 109.5 | O31—W5—O2 | 100.9 (9) |
H18A—C18A—H18C | 109.5 | O29—W5—O2 | 98.4 (11) |
H18B—C18A—H18C | 109.5 | O28—W5—O2 | 53.0 (8) |
C2B—C1B—N1B | 120 (2) | O30—W5—O2 | 71.6 (8) |
C2B—C1B—H1B | 120.2 | O10—W6—O25 | 112.4 (12) |
N1B—C1B—H1B | 120.2 | O10—W6—O26 | 97.6 (11) |
C3B—C2B—C1B | 122 (3) | O25—W6—O26 | 87.2 (12) |
C3B—C2B—H2B | 118.9 | O10—W6—O32 | 107.7 (11) |
C1B—C2B—H2B | 118.9 | O25—W6—O32 | 90.7 (10) |
C2B—C3B—C6B | 117 (3) | O26—W6—O32 | 153.4 (10) |
C2B—C3B—C4B | 119 (2) | O10—W6—O30 | 88.0 (11) |
C6B—C3B—C4B | 123 (3) | O25—W6—O30 | 159.2 (11) |
C5B—C4B—C3B | 114 (2) | O26—W6—O30 | 86.0 (11) |
C5B—C4B—H4B | 122.9 | O32—W6—O30 | 86.7 (10) |
C3B—C4B—H4B | 122.8 | O10—W6—O2 | 158.7 (10) |
N1B—C5B—C4B | 125 (2) | O25—W6—O2 | 84.8 (10) |
N1B—C5B—H5B | 117.3 | O26—W6—O2 | 69.8 (9) |
C4B—C5B—H5B | 117.3 | O32—W6—O2 | 83.6 (8) |
C5B—N1B—C1B | 117 (2) | O30—W6—O2 | 74.4 (8) |
C5B—N1B—C14B | 123.7 (19) | O11—W7—O33 | 94.8 (14) |
C1B—N1B—C14B | 117.8 (19) | O11—W7—O34 | 97.5 (14) |
C7B—C6B—C3B | 127 (3) | O33—W7—O34 | 83.9 (9) |
C7B—C6B—H6B | 116.5 | O11—W7—O31 | 100.2 (15) |
C3B—C6B—H6B | 116.5 | O33—W7—O31 | 165.0 (10) |
C6B—C7B—C8B | 134 (4) | O34—W7—O31 | 95.8 (10) |
C6B—C7B—H7B | 113.2 | O11—W7—O35 | 93.3 (15) |
C8B—C7B—H7B | 113.2 | O33—W7—O35 | 96.5 (10) |
C9B—C8B—C13B | 120.0 | O34—W7—O35 | 169.1 (9) |
C9B—C8B—C7B | 121 (2) | O31—W7—O35 | 81.0 (11) |
C13B—C8B—C7B | 119 (2) | O11—W7—O3 | 158.8 (15) |
C10B—C9B—C8B | 120.0 | O33—W7—O3 | 68.8 (8) |
C10B—C9B—H9B | 120.0 | O34—W7—O3 | 68.3 (8) |
C8B—C9B—H9B | 120.0 | O31—W7—O3 | 97.0 (9) |
C9B—C10B—C11B | 120.0 | O35—W7—O3 | 101.6 (8) |
C9B—C10B—H10B | 120.0 | O12—W8—O37 | 103.7 (12) |
C11B—C10B—H10B | 120.0 | O12—W8—O19 | 108.8 (11) |
C12B—C11B—C10B | 120.0 | O37—W8—O19 | 87.9 (9) |
C12B—C11B—N2B | 122.7 (14) | O12—W8—O33 | 95.8 (12) |
C10B—C11B—N2B | 116.9 (15) | O37—W8—O33 | 86.7 (10) |
C11B—C12B—C13B | 120.0 | O19—W8—O33 | 155.4 (9) |
C11B—C12B—H12B | 120.0 | O12—W8—O36 | 100.3 (12) |
C13B—C12B—H12B | 120.0 | O37—W8—O36 | 155.3 (9) |
C12B—C13B—C8B | 120.0 | O19—W8—O36 | 90.0 (9) |
C12B—C13B—H13B | 120.0 | O33—W8—O36 | 85.1 (10) |
C8B—C13B—H13B | 120.0 | O12—W8—O3 | 162.2 (11) |
N1B—C14B—H14D | 109.5 | O37—W8—O3 | 86.3 (8) |
N1B—C14B—H14E | 109.5 | O19—W8—O3 | 86.0 (7) |
H14D—C14B—H14E | 109.5 | O33—W8—O3 | 69.8 (8) |
N1B—C14B—H14F | 109.5 | O36—W8—O3 | 69.0 (7) |
H14D—C14B—H14F | 109.5 | O13—W9—O34 | 95.6 (12) |
H14E—C14B—H14F | 109.5 | O13—W9—O27 | 105.4 (12) |
C11B—N2B—C17B | 121 (2) | O34—W9—O27 | 87.4 (10) |
C11B—N2B—C15B | 116.3 (19) | O13—W9—O36 | 99.1 (12) |
C17B—N2B—C15B | 121 (2) | O34—W9—O36 | 85.3 (10) |
N2B—C15B—C16B | 72.5 (17) | O27—W9—O36 | 155.0 (10) |
N2B—C15B—H15C | 116.3 | O13—W9—O22 | 104.6 (12) |
C16B—C15B—H15C | 116.3 | O34—W9—O22 | 159.7 (10) |
N2B—C15B—H15D | 116.3 | O27—W9—O22 | 88.2 (9) |
C16B—C15B—H15D | 116.3 | O36—W9—O22 | 90.4 (11) |
H15C—C15B—H15D | 113.3 | O13—W9—O3 | 165.2 (10) |
C15B—C16B—H16D | 109.5 | O34—W9—O3 | 73.0 (8) |
C15B—C16B—H16E | 109.5 | O27—W9—O3 | 84.0 (9) |
H16D—C16B—H16E | 109.5 | O36—W9—O3 | 71.0 (8) |
C15B—C16B—H16F | 109.5 | O22—W9—O3 | 86.9 (9) |
H16D—C16B—H16F | 109.5 | O14—W10—O37 | 112.0 (11) |
H16E—C16B—H16F | 109.5 | O14—W10—O39 | 94.0 (12) |
C18B—C17B—N2B | 105 (4) | O37—W10—O39 | 90.0 (10) |
C18B—C17B—H17C | 110.7 | O14—W10—O38 | 96.3 (11) |
N2B—C17B—H17C | 110.7 | O37—W10—O38 | 151.2 (10) |
C18B—C17B—H17D | 110.7 | O39—W10—O38 | 82.8 (10) |
N2B—C17B—H17D | 110.7 | O14—W10—O17 | 96.6 (12) |
H17C—C17B—H17D | 108.8 | O37—W10—O17 | 89.7 (10) |
C17B—C18B—H18D | 109.5 | O39—W10—O17 | 168.7 (11) |
C17B—C18B—H18E | 109.5 | O38—W10—O17 | 92.1 (10) |
H18D—C18B—H18E | 109.5 | O14—W10—O4 | 155.9 (10) |
C17B—C18B—H18F | 109.5 | O37—W10—O4 | 85.7 (8) |
H18D—C18B—H18F | 109.5 | O39—W10—O4 | 68.9 (10) |
H18E—C18B—H18F | 109.5 | O38—W10—O4 | 65.6 (8) |
C2C—C1C—N1C | 123 (3) | O17—W10—O4 | 99.8 (9) |
C2C—C1C—H1C | 118.6 | O15—W11—O35 | 85.9 (14) |
N1C—C1C—H1C | 118.6 | O15—W11—O39 | 101.0 (15) |
C3C—C2C—C1C | 120 (3) | O35—W11—O39 | 98.9 (11) |
C3C—C2C—H2C | 119.9 | O15—W11—O40 | 105.1 (15) |
C1C—C2C—H2C | 119.9 | O35—W11—O40 | 168.2 (12) |
C2C—C3C—C6C | 126 (2) | O39—W11—O40 | 83.4 (12) |
C2C—C3C—C4C | 120 (2) | O15—W11—O29 | 94.1 (16) |
C6C—C3C—C4C | 114 (2) | O35—W11—O29 | 87.7 (11) |
C5C—C4C—C3C | 114 (3) | O39—W11—O29 | 163.9 (13) |
C5C—C4C—H4C | 123.2 | O40—W11—O29 | 87.3 (12) |
C3C—C4C—H4C | 123.2 | O15—W11—O4 | 167.4 (13) |
N1C—C5C—C4C | 127 (3) | O35—W11—O4 | 103.1 (9) |
N1C—C5C—H5C | 116.7 | O39—W11—O4 | 69.2 (9) |
C4C—C5C—H5C | 116.7 | O40—W11—O4 | 66.7 (10) |
C5C—N1C—C1C | 116 (2) | O29—W11—O4 | 95.0 (10) |
C5C—N1C—C14C | 123 (2) | O16—W12—O32 | 105.0 (13) |
C1C—N1C—C14C | 120.0 (19) | O16—W12—O38 | 104.5 (13) |
C7C—C6C—C3C | 139 (3) | O32—W12—O38 | 150.2 (11) |
C7C—C6C—H6C | 110.6 | O16—W12—O40 | 98.9 (14) |
C3C—C6C—H6C | 110.6 | O32—W12—O40 | 83.7 (12) |
C6C—C7C—C8C | 142 (3) | O38—W12—O40 | 88.0 (12) |
C6C—C7C—H7C | 109.0 | O16—W12—O24 | 106.6 (12) |
C8C—C7C—H7C | 109.0 | O32—W12—O24 | 90.2 (9) |
C9C—C8C—C13C | 120.0 | O38—W12—O24 | 85.1 (9) |
C9C—C8C—C7C | 117 (2) | O40—W12—O24 | 154.5 (11) |
C13C—C8C—C7C | 123 (2) | O16—W12—O4 | 166.2 (12) |
C10C—C9C—C8C | 120.0 | O32—W12—O4 | 81.9 (9) |
C10C—C9C—H9C | 120.0 | O38—W12—O4 | 68.4 (8) |
C8C—C9C—H9C | 120.0 | O40—W12—O4 | 69.6 (10) |
C9C—C10C—C11C | 120.0 | O24—W12—O4 | 85.1 (8) |
C9C—C10C—H10C | 120.0 | P1—O1—W2 | 126.7 (11) |
C11C—C10C—H10C | 120.0 | P1—O1—W3 | 124.7 (11) |
C10C—C11C—C12C | 120.0 | W2—O1—W3 | 94.7 (6) |
C10C—C11C—N2C | 120.2 (15) | P1—O1—W1 | 117.3 (9) |
C12C—C11C—N2C | 119.5 (16) | W2—O1—W1 | 92.4 (6) |
C11C—C12C—C13C | 120.0 | W3—O1—W1 | 92.1 (6) |
C11C—C12C—H12C | 120.0 | P1—O2—W4 | 126.7 (10) |
C13C—C12C—H12C | 120.0 | P1—O2—W6 | 123.3 (11) |
C12C—C13C—C8C | 120.0 | W4—O2—W6 | 94.0 (7) |
C12C—C13C—H13C | 120.0 | P1—O2—W5 | 119.1 (11) |
C8C—C13C—H13C | 120.0 | W4—O2—W5 | 92.5 (6) |
C11C—N2C—C17C | 121 (2) | W6—O2—W5 | 92.5 (6) |
C11C—N2C—C15C | 120 (2) | P1—O3—W9 | 131.5 (11) |
C17C—N2C—C15C | 111 (3) | P1—O3—W8 | 121.5 (10) |
N1C—C14C—H14G | 109.5 | W9—O3—W8 | 92.6 (6) |
N1C—C14C—H14H | 109.5 | P1—O3—W7 | 119.0 (10) |
H14G—C14C—H14H | 109.5 | W9—O3—W7 | 91.7 (5) |
N1C—C14C—H14I | 109.5 | W8—O3—W7 | 89.8 (6) |
H14G—C14C—H14I | 109.5 | P1—O4—W12 | 128.0 (13) |
H14H—C14C—H14I | 109.5 | P1—O4—W11 | 124.7 (11) |
C16C—C15C—N2C | 76.7 (16) | W12—O4—W11 | 92.2 (6) |
C16C—C15C—H15E | 115.7 | P1—O4—W10 | 120.4 (10) |
N2C—C15C—H15E | 115.7 | W12—O4—W10 | 91.1 (6) |
C16C—C15C—H15F | 115.7 | W11—O4—W10 | 90.0 (7) |
N2C—C15C—H15F | 115.7 | W10—O17—W1 | 128.7 (12) |
H15E—C15C—H15F | 112.7 | W3—O18—W1 | 144.9 (14) |
C15C—C16C—H16G | 109.5 | W1—O19—W8 | 147.7 (9) |
C15C—C16C—H16H | 109.5 | W1—O20—W2 | 146.4 (18) |
H16G—C16C—H16H | 109.5 | W3—O21—W2 | 144.1 (12) |
C15C—C16C—H16I | 109.5 | W2—O22—W9 | 145.3 (12) |
H16G—C16C—H16I | 109.5 | W4—O23—W2 | 144.2 (10) |
H16H—C16C—H16I | 109.5 | W3—O24—W12 | 147.3 (12) |
N2C—C17C—C18C | 108 (4) | W6—O25—W3 | 146.5 (14) |
N2C—C17C—H17E | 110.1 | W6—O26—W4 | 128.3 (13) |
C18C—C17C—H17E | 110.1 | W4—O27—W9 | 148.3 (15) |
N2C—C17C—H17F | 110.1 | W4—O28—W5 | 154.9 (13) |
C18C—C17C—H17F | 110.1 | W5—O29—W11 | 129.9 (16) |
H17E—C17C—H17F | 108.4 | W6—O30—W5 | 121.4 (11) |
C17C—C18C—H18G | 109.5 | W5—O31—W7 | 131.8 (15) |
C17C—C18C—H18H | 109.5 | W12—O32—W6 | 149.4 (11) |
H18G—C18C—H18H | 109.5 | W7—O33—W8 | 131.6 (13) |
C17C—C18C—H18I | 109.5 | W9—O34—W7 | 127.1 (12) |
H18G—C18C—H18I | 109.5 | W11—O35—W7 | 127.5 (13) |
H18H—C18C—H18I | 109.5 | W9—O36—W8 | 127.3 (11) |
O4—P1—O3 | 118.9 (12) | W10—O37—W8 | 147.9 (12) |
O4—P1—O1 | 112.9 (12) | W12—O38—W10 | 134.6 (14) |
O3—P1—O1 | 106.4 (12) | W10—O39—W11 | 131.6 (15) |
O4—P1—O2 | 109.0 (11) | W12—O40—W11 | 131.2 (16) |
O3—P1—O2 | 106.9 (12) |