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
Key indicators
- Single-crystal X-ray study
- T = 288 K
- Mean (C-C) = 0.046 Å
- R factor = 0.078
- wR factor = 0.214
- Data-to-parameter ratio = 18.2
checkCIF/PLATON results
No syntax errors found
Alert level A ABSTM02_ALERT_3_A Crystal and compound unsuitable for non-numerical corrections. Product of mu and tmid > 3.0 Value of mu given = 15.526 tmid = 0.270
Author Response: A regularly shaped crystal cannot be obtained, and the faces cannot be indexed adequately. So multi-scan absorption corrections is used. |
PLAT065_ALERT_3_A Crystal Requires Numerical Correction mu*tmid .. 4.19
Author Response: same as above |
Alert level B PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 46
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.480 From the CIF: _refine_ls_abs_structure_Flack_su 0.030 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.48 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.26 PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 18 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.21 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O20 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O27 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O29 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O40 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for W5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for W11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11C PLAT412_ALERT_2_C Short Intra XH3 .. XHn H16E .. H18F .. 1.83 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H16D .. H18A .. 2.10 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H16G .. H18A .. 2.12 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O30 .. C14A .. 2.96 Ang. PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure !
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.02 From the CIF: _reflns_number_total 16779 Count of symmetry unique reflns 9759 Completeness (_total/calc) 171.93% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 7020 Fraction of Friedel pairs measured 0.719 Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 18 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
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) |
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