Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807000979/bt2238sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807000979/bt2238Isup2.hkl |
CCDC reference: 636851
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.015 Å
- R factor = 0.054
- wR factor = 0.124
- Data-to-parameter ratio = 16.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.54 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C115 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C305 PLAT731_ALERT_1_B Bond Calc 1.49(5), Rep 1.499(10) ...... 5.00 su-Ra C01 -C02 1.555 1.555
Alert level C PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.51 PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.96 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.61 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C105 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C205 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C306 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C415 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C111 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C114 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C211 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C301 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C304 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C03 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O01 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C01 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O02 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C06 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C07 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C32 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C05 - C06 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C7 - C8 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C10 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C11 - C12 ... 1.45 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C13 - C14 ... 1.43 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 43.00 A 3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 30 PLAT731_ALERT_1_C Bond Calc 1.41(3), Rep 1.413(10) ...... 3.00 su-Ra O01 -C03 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.43(4), Rep 1.428(10) ...... 4.00 su-Ra O01 -C01 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.49(4), Rep 1.492(10) ...... 4.00 su-Ra C03 -C04 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 106(3), Rep 106.1(10) ...... 3.00 su-Ra O01 -C01 -C02 1.555 1.555 1.555
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.511 Tmax scaled 0.511 Tmin scaled 0.369 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 34 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.
[Cu2(C2H3N)(C25H22P2)2][W(C4N2S2)3]·2C4H10O·C2H3N | F(000) = 3496 |
Mr = 1730.55 | Dx = 1.434 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 253 reflections |
a = 17.3530 (3) Å | θ = 1.3–25.0° |
b = 21.8357 (4) Å | µ = 2.24 mm−1 |
c = 21.2915 (3) Å | T = 293 K |
β = 96.502 (1)° | Prism, purple |
V = 8015.8 (2) Å3 | 0.41 × 0.37 × 0.30 mm |
Z = 4 |
Bruker SMART CCD diffractometer | 14033 independent reflections |
Radiation source: fine-focus sealed tube | 9834 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
φ and ω scans | θmax = 25.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −20→16 |
Tmin = 0.723, Tmax = 1.000 | k = −21→25 |
25728 measured reflections | l = −25→19 |
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)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0261P)2 + 28.6662P] where P = (Fo2 + 2Fc2)/3 |
14033 reflections | (Δ/σ)max = 0.002 |
875 parameters | Δρmax = 0.75 e Å−3 |
7 restraints | Δρmin = −0.66 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
W1 | 0.872697 (17) | 0.305269 (14) | 0.242844 (14) | 0.03821 (9) | |
Cu1 | 0.45060 (5) | 0.29485 (4) | 0.18676 (4) | 0.0430 (2) | |
Cu2 | 0.48059 (5) | 0.14255 (4) | 0.16861 (4) | 0.0374 (2) | |
S1 | 0.75430 (11) | 0.26177 (9) | 0.19495 (8) | 0.0449 (5) | |
S2 | 0.81364 (11) | 0.28464 (10) | 0.33697 (8) | 0.0492 (5) | |
S3 | 0.91981 (13) | 0.26147 (11) | 0.15191 (10) | 0.0608 (6) | |
S4 | 0.97554 (12) | 0.24602 (9) | 0.29561 (9) | 0.0489 (5) | |
S5 | 0.83763 (13) | 0.38758 (10) | 0.17140 (10) | 0.0594 (6) | |
S6 | 0.93274 (12) | 0.38694 (9) | 0.30511 (9) | 0.0468 (5) | |
P1 | 0.35188 (11) | 0.26755 (9) | 0.24237 (9) | 0.0410 (5) | |
P2 | 0.37293 (11) | 0.12845 (8) | 0.21760 (9) | 0.0372 (4) | |
P3 | 0.45950 (11) | 0.16058 (8) | 0.06320 (8) | 0.0360 (4) | |
P4 | 0.44358 (11) | 0.29985 (8) | 0.07965 (8) | 0.0367 (4) | |
N1 | 0.5669 (4) | 0.1932 (3) | 0.2138 (3) | 0.0442 (14) | |
N2 | 0.6423 (5) | 0.2204 (5) | 0.4050 (4) | 0.099 (3) | |
N3 | 1.0476 (6) | 0.1478 (5) | 0.0896 (5) | 0.110 (3) | |
N4 | 1.1356 (5) | 0.1390 (4) | 0.2836 (4) | 0.085 (3) | |
N5 | 0.8439 (6) | 0.5559 (4) | 0.1455 (5) | 0.133 (5) | |
N6 | 0.9645 (4) | 0.5570 (3) | 0.3150 (3) | 0.0519 (17) | |
N7 | 0.5382 (4) | 0.3438 (3) | 0.2284 (3) | 0.0528 (17) | |
C1 | 0.4046 (4) | 0.2309 (3) | 0.0393 (3) | 0.0384 (17) | |
H1A | 0.4045 | 0.2365 | −0.0059 | 0.046* | |
H1B | 0.3513 | 0.2256 | 0.0477 | 0.046* | |
C2 | 0.3068 (4) | 0.1939 (3) | 0.2193 (3) | 0.0421 (17) | |
H2A | 0.2786 | 0.1985 | 0.1776 | 0.051* | |
H2B | 0.2693 | 0.1845 | 0.2483 | 0.051* | |
C3 | 0.6251 (4) | 0.2145 (3) | 0.2343 (3) | 0.0417 (18) | |
C4 | 0.6979 (4) | 0.2413 (3) | 0.2539 (3) | 0.0415 (17) | |
C5 | 0.7232 (4) | 0.2511 (3) | 0.3159 (3) | 0.0430 (18) | |
C6 | 0.6783 (5) | 0.2333 (4) | 0.3654 (4) | 0.057 (2) | |
C7 | 1.0254 (6) | 0.1757 (5) | 0.1287 (5) | 0.074 (3) | |
C8 | 0.9937 (5) | 0.2108 (4) | 0.1766 (4) | 0.059 (2) | |
C9 | 1.0197 (4) | 0.2053 (4) | 0.2396 (4) | 0.052 (2) | |
C10 | 1.0829 (5) | 0.1670 (4) | 0.2621 (4) | 0.062 (2) | |
C11 | 0.9416 (4) | 0.5120 (4) | 0.2934 (4) | 0.0452 (19) | |
C12 | 0.9132 (4) | 0.4550 (3) | 0.2644 (4) | 0.0458 (19) | |
C13 | 0.8724 (5) | 0.4553 (4) | 0.2063 (4) | 0.055 (2) | |
C14 | 0.8564 (6) | 0.5113 (5) | 0.1720 (5) | 0.081 (3) | |
C15 | 0.5892 (5) | 0.3728 (4) | 0.2474 (4) | 0.056 (2) | |
C16 | 0.6565 (5) | 0.4098 (4) | 0.2711 (6) | 0.090 (4) | |
H16A | 0.6684 | 0.4033 | 0.3157 | 0.136* | |
H16B | 0.6450 | 0.4524 | 0.2632 | 0.136* | |
H16C | 0.7001 | 0.3982 | 0.2498 | 0.136* | |
C101 | 0.2690 (4) | 0.3191 (3) | 0.2254 (3) | 0.0455 (19) | |
C102 | 0.1967 (5) | 0.3087 (4) | 0.2442 (4) | 0.063 (2) | |
H10A | 0.1897 | 0.2749 | 0.2695 | 0.076* | |
C103 | 0.1342 (5) | 0.3468 (4) | 0.2268 (5) | 0.076 (3) | |
H10B | 0.0861 | 0.3384 | 0.2401 | 0.092* | |
C104 | 0.1436 (7) | 0.3964 (5) | 0.1902 (5) | 0.083 (3) | |
H10D | 0.1017 | 0.4221 | 0.1782 | 0.100* | |
C105 | 0.2142 (8) | 0.4088 (5) | 0.1711 (5) | 0.099 (4) | |
H10E | 0.2207 | 0.4428 | 0.1458 | 0.118* | |
C106 | 0.2769 (6) | 0.3704 (4) | 0.1896 (5) | 0.077 (3) | |
H10C | 0.3253 | 0.3798 | 0.1774 | 0.092* | |
C111 | 0.3702 (4) | 0.2663 (3) | 0.3290 (3) | 0.0464 (19) | |
C112 | 0.3253 (5) | 0.2342 (4) | 0.3672 (4) | 0.058 (2) | |
H11D | 0.2836 | 0.2110 | 0.3491 | 0.069* | |
C113 | 0.3418 (6) | 0.2365 (5) | 0.4324 (5) | 0.079 (3) | |
H11H | 0.3124 | 0.2135 | 0.4577 | 0.094* | |
C114 | 0.4002 (7) | 0.2715 (6) | 0.4592 (5) | 0.093 (4) | |
H11G | 0.4102 | 0.2730 | 0.5030 | 0.111* | |
C115 | 0.4442 (8) | 0.3043 (7) | 0.4235 (5) | 0.138 (6) | |
H11E | 0.4839 | 0.3290 | 0.4425 | 0.166* | |
C116 | 0.4298 (6) | 0.3010 (6) | 0.3577 (4) | 0.101 (4) | |
H11F | 0.4612 | 0.3227 | 0.3330 | 0.121* | |
C201 | 0.3880 (5) | 0.1030 (3) | 0.3001 (3) | 0.0458 (19) | |
C202 | 0.3278 (5) | 0.0795 (4) | 0.3306 (4) | 0.057 (2) | |
H20A | 0.2788 | 0.0745 | 0.3086 | 0.069* | |
C203 | 0.3410 (7) | 0.0633 (4) | 0.3944 (5) | 0.079 (3) | |
H20C | 0.3007 | 0.0477 | 0.4149 | 0.095* | |
C204 | 0.4138 (8) | 0.0704 (6) | 0.4268 (5) | 0.100 (4) | |
H20E | 0.4225 | 0.0597 | 0.4693 | 0.119* | |
C205 | 0.4721 (7) | 0.0928 (6) | 0.3972 (5) | 0.103 (4) | |
H20D | 0.5212 | 0.0971 | 0.4194 | 0.124* | |
C206 | 0.4603 (5) | 0.1098 (4) | 0.3336 (4) | 0.066 (2) | |
H20B | 0.5011 | 0.1256 | 0.3138 | 0.079* | |
C211 | 0.3105 (4) | 0.0692 (3) | 0.1782 (3) | 0.0422 (18) | |
C212 | 0.3310 (6) | 0.0087 (4) | 0.1873 (4) | 0.066 (3) | |
H21B | 0.3743 | −0.0013 | 0.2152 | 0.080* | |
C213 | 0.2879 (6) | −0.0378 (4) | 0.1554 (5) | 0.080 (3) | |
H21C | 0.3008 | −0.0785 | 0.1638 | 0.096* | |
C214 | 0.2277 (6) | −0.0239 (5) | 0.1125 (5) | 0.086 (3) | |
H21E | 0.2000 | −0.0550 | 0.0904 | 0.104* | |
C215 | 0.2069 (6) | 0.0360 (5) | 0.1009 (5) | 0.094 (4) | |
H21D | 0.1653 | 0.0455 | 0.0711 | 0.113* | |
C216 | 0.2483 (5) | 0.0824 (4) | 0.1341 (5) | 0.073 (3) | |
H21A | 0.2338 | 0.1230 | 0.1264 | 0.087* | |
C301 | 0.4016 (4) | 0.1013 (3) | 0.0198 (3) | 0.0409 (17) | |
C302 | 0.4204 (6) | 0.0411 (4) | 0.0344 (5) | 0.075 (3) | |
H30C | 0.4604 | 0.0325 | 0.0661 | 0.090* | |
C303 | 0.3806 (6) | −0.0070 (4) | 0.0024 (6) | 0.091 (3) | |
H30B | 0.3930 | −0.0472 | 0.0136 | 0.109* | |
C304 | 0.3238 (7) | 0.0048 (5) | −0.0448 (5) | 0.090 (3) | |
H30A | 0.2989 | −0.0272 | −0.0677 | 0.107* | |
C305 | 0.3037 (8) | 0.0630 (5) | −0.0585 (6) | 0.127 (6) | |
H30E | 0.2634 | 0.0711 | −0.0901 | 0.153* | |
C306 | 0.3420 (7) | 0.1112 (5) | −0.0263 (5) | 0.100 (4) | |
H30D | 0.3268 | 0.1512 | −0.0365 | 0.120* | |
C311 | 0.5455 (4) | 0.1654 (3) | 0.0213 (3) | 0.0390 (17) | |
C312 | 0.5397 (5) | 0.1673 (4) | −0.0448 (4) | 0.059 (2) | |
H31B | 0.4910 | 0.1666 | −0.0682 | 0.071* | |
C313 | 0.6052 (6) | 0.1700 (4) | −0.0754 (5) | 0.073 (3) | |
H31C | 0.6007 | 0.1704 | −0.1194 | 0.088* | |
C314 | 0.6770 (6) | 0.1722 (4) | −0.0417 (5) | 0.074 (3) | |
H31D | 0.7210 | 0.1750 | −0.0627 | 0.088* | |
C315 | 0.6847 (5) | 0.1703 (4) | 0.0233 (5) | 0.071 (3) | |
H31E | 0.7335 | 0.1713 | 0.0463 | 0.085* | |
C316 | 0.6181 (5) | 0.1667 (4) | 0.0544 (4) | 0.056 (2) | |
H31A | 0.6231 | 0.1652 | 0.0983 | 0.067* | |
C401 | 0.3771 (4) | 0.3606 (3) | 0.0488 (3) | 0.0445 (18) | |
C402 | 0.3105 (5) | 0.3520 (4) | 0.0077 (4) | 0.055 (2) | |
H40A | 0.2963 | 0.3125 | −0.0052 | 0.066* | |
C403 | 0.2645 (6) | 0.4005 (5) | −0.0145 (4) | 0.071 (3) | |
H40B | 0.2200 | 0.3934 | −0.0421 | 0.085* | |
C404 | 0.2836 (6) | 0.4585 (5) | 0.0037 (5) | 0.078 (3) | |
H40D | 0.2528 | 0.4912 | −0.0117 | 0.094* | |
C405 | 0.3492 (7) | 0.4685 (4) | 0.0451 (5) | 0.084 (3) | |
H40E | 0.3622 | 0.5082 | 0.0582 | 0.101* | |
C406 | 0.3961 (5) | 0.4200 (4) | 0.0675 (4) | 0.067 (2) | |
H40C | 0.4405 | 0.4274 | 0.0953 | 0.080* | |
C411 | 0.5288 (4) | 0.3197 (3) | 0.0404 (3) | 0.0396 (17) | |
C412 | 0.5222 (5) | 0.3299 (4) | −0.0243 (4) | 0.067 (3) | |
H41E | 0.4745 | 0.3252 | −0.0486 | 0.081* | |
C413 | 0.5866 (6) | 0.3470 (5) | −0.0526 (4) | 0.077 (3) | |
H41C | 0.5817 | 0.3536 | −0.0960 | 0.092* | |
C414 | 0.6570 (5) | 0.3546 (4) | −0.0184 (5) | 0.070 (3) | |
H41B | 0.6998 | 0.3664 | −0.0381 | 0.084* | |
C415 | 0.6640 (6) | 0.3447 (5) | 0.0449 (5) | 0.084 (3) | |
H41D | 0.7119 | 0.3496 | 0.0688 | 0.101* | |
C416 | 0.6002 (5) | 0.3274 (4) | 0.0741 (4) | 0.058 (2) | |
H41A | 0.6058 | 0.3208 | 0.1175 | 0.070* | |
O01 | 0.0188 (13) | 0.0393 (8) | −0.1456 (10) | 0.341 (16) | |
C01 | 0.050 (3) | 0.0186 (16) | −0.0842 (13) | 0.53 (4) | |
H01A | 0.0820 | −0.0171 | −0.0874 | 0.631* | |
H01B | 0.0080 | 0.0081 | −0.0594 | 0.631* | |
C02 | 0.096 (2) | 0.0708 (18) | −0.0543 (13) | 0.87 (10) | |
H02A | 0.0944 | 0.1046 | −0.0833 | 1.307* | |
H02B | 0.1494 | 0.0580 | −0.0442 | 1.307* | |
H02C | 0.0757 | 0.0832 | −0.0164 | 1.307* | |
C03 | −0.016 (2) | −0.0093 (8) | −0.1823 (16) | 0.49 (4) | |
H03A | −0.0426 | −0.0366 | −0.1559 | 0.589* | |
H03B | 0.0232 | −0.0326 | −0.2009 | 0.589* | |
C04 | −0.0725 (14) | 0.0175 (10) | −0.2329 (13) | 0.298 (17) | |
H04A | −0.1244 | 0.0076 | −0.2248 | 0.447* | |
H04B | −0.0632 | 0.0009 | −0.2731 | 0.447* | |
H04C | −0.0664 | 0.0611 | −0.2335 | 0.447* | |
O02 | 0.6454 (6) | 0.5526 (4) | 0.2149 (4) | 0.125 (3) | |
C05 | 0.5754 (13) | 0.5160 (9) | 0.1216 (7) | 0.233 (12) | |
H05A | 0.5531 | 0.5276 | 0.0799 | 0.349* | |
H05B | 0.5356 | 0.5005 | 0.1450 | 0.349* | |
H05C | 0.6139 | 0.4849 | 0.1185 | 0.349* | |
C06 | 0.6109 (10) | 0.5685 (7) | 0.1532 (7) | 0.145 (6) | |
H06A | 0.6502 | 0.5848 | 0.1289 | 0.174* | |
H06B | 0.5721 | 0.6000 | 0.1563 | 0.174* | |
C07 | 0.6796 (10) | 0.6010 (6) | 0.2509 (8) | 0.151 (6) | |
H07A | 0.6402 | 0.6312 | 0.2572 | 0.181* | |
H07B | 0.7181 | 0.6205 | 0.2279 | 0.181* | |
C08 | 0.7159 (12) | 0.5808 (7) | 0.3115 (8) | 0.210 (11) | |
H08A | 0.7404 | 0.6150 | 0.3340 | 0.316* | |
H08B | 0.7542 | 0.5503 | 0.3055 | 0.316* | |
H08C | 0.6775 | 0.5636 | 0.3354 | 0.316* | |
N8 | 0.2122 (6) | 0.2395 (5) | 0.0762 (5) | 0.114 (4) | |
C31 | 0.0902 (7) | 0.3077 (6) | 0.0450 (5) | 0.107 (4) | |
H31F | 0.0650 | 0.2945 | 0.0049 | 0.161* | |
H31G | 0.1060 | 0.3497 | 0.0421 | 0.161* | |
H31H | 0.0549 | 0.3041 | 0.0764 | 0.161* | |
C32 | 0.1589 (8) | 0.2692 (6) | 0.0630 (5) | 0.095 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
W1 | 0.03715 (16) | 0.03789 (17) | 0.03835 (16) | −0.00607 (15) | −0.00117 (12) | −0.00068 (14) |
Cu1 | 0.0446 (5) | 0.0442 (6) | 0.0405 (5) | −0.0037 (4) | 0.0057 (4) | 0.0003 (4) |
Cu2 | 0.0362 (5) | 0.0372 (5) | 0.0383 (5) | −0.0027 (4) | 0.0019 (4) | 0.0007 (4) |
S1 | 0.0435 (11) | 0.0547 (12) | 0.0352 (10) | −0.0161 (9) | −0.0011 (8) | −0.0018 (9) |
S2 | 0.0461 (11) | 0.0648 (14) | 0.0359 (10) | −0.0171 (10) | 0.0007 (8) | −0.0060 (9) |
S3 | 0.0565 (13) | 0.0838 (17) | 0.0425 (11) | 0.0072 (12) | 0.0076 (10) | −0.0052 (11) |
S4 | 0.0500 (12) | 0.0465 (12) | 0.0479 (11) | 0.0058 (10) | −0.0040 (9) | −0.0035 (9) |
S5 | 0.0712 (15) | 0.0492 (13) | 0.0512 (12) | −0.0167 (11) | −0.0216 (11) | 0.0089 (10) |
S6 | 0.0559 (12) | 0.0358 (10) | 0.0451 (11) | −0.0075 (9) | −0.0098 (9) | 0.0028 (8) |
P1 | 0.0445 (11) | 0.0354 (11) | 0.0437 (11) | −0.0028 (9) | 0.0078 (9) | 0.0004 (9) |
P2 | 0.0389 (10) | 0.0313 (10) | 0.0409 (10) | −0.0007 (8) | 0.0029 (8) | 0.0030 (8) |
P3 | 0.0403 (10) | 0.0303 (10) | 0.0365 (10) | −0.0022 (8) | 0.0005 (8) | −0.0005 (8) |
P4 | 0.0405 (10) | 0.0318 (10) | 0.0371 (9) | 0.0001 (9) | 0.0011 (8) | 0.0022 (8) |
N1 | 0.047 (4) | 0.044 (4) | 0.042 (3) | −0.003 (3) | 0.003 (3) | 0.001 (3) |
N2 | 0.087 (6) | 0.147 (9) | 0.067 (5) | −0.030 (6) | 0.030 (5) | 0.004 (6) |
N3 | 0.120 (8) | 0.114 (8) | 0.105 (7) | 0.034 (7) | 0.046 (6) | −0.022 (6) |
N4 | 0.063 (5) | 0.095 (7) | 0.097 (6) | 0.017 (5) | 0.010 (5) | 0.008 (5) |
N5 | 0.139 (9) | 0.083 (7) | 0.156 (10) | −0.039 (6) | −0.078 (8) | 0.070 (7) |
N6 | 0.054 (4) | 0.040 (4) | 0.060 (4) | −0.006 (3) | −0.001 (3) | −0.002 (3) |
N7 | 0.054 (4) | 0.048 (4) | 0.056 (4) | −0.007 (4) | 0.008 (3) | −0.011 (3) |
C1 | 0.039 (4) | 0.039 (4) | 0.037 (4) | 0.001 (3) | 0.002 (3) | 0.008 (3) |
C2 | 0.038 (4) | 0.035 (4) | 0.054 (4) | 0.002 (4) | 0.004 (3) | −0.002 (4) |
C3 | 0.042 (4) | 0.037 (4) | 0.045 (4) | 0.001 (4) | −0.001 (4) | −0.002 (3) |
C4 | 0.040 (4) | 0.033 (4) | 0.049 (4) | −0.003 (3) | −0.005 (3) | −0.004 (3) |
C5 | 0.041 (4) | 0.044 (4) | 0.044 (4) | −0.009 (4) | 0.010 (3) | −0.002 (4) |
C6 | 0.055 (5) | 0.071 (6) | 0.045 (5) | −0.010 (5) | 0.008 (4) | −0.004 (4) |
C7 | 0.074 (7) | 0.076 (7) | 0.076 (7) | 0.014 (6) | 0.026 (5) | −0.006 (5) |
C8 | 0.055 (5) | 0.069 (6) | 0.055 (5) | −0.001 (4) | 0.014 (4) | −0.007 (4) |
C9 | 0.044 (4) | 0.048 (5) | 0.064 (5) | −0.002 (4) | 0.010 (4) | −0.002 (4) |
C10 | 0.050 (5) | 0.066 (6) | 0.068 (6) | 0.010 (5) | 0.004 (5) | −0.001 (5) |
C11 | 0.038 (4) | 0.044 (5) | 0.053 (5) | −0.002 (4) | −0.001 (4) | 0.009 (4) |
C12 | 0.050 (5) | 0.029 (4) | 0.057 (5) | −0.006 (4) | 0.001 (4) | 0.011 (4) |
C13 | 0.059 (5) | 0.043 (5) | 0.058 (5) | −0.015 (4) | −0.011 (4) | 0.012 (4) |
C14 | 0.082 (7) | 0.067 (7) | 0.082 (7) | −0.023 (6) | −0.039 (6) | 0.024 (6) |
C15 | 0.060 (6) | 0.048 (5) | 0.059 (5) | 0.006 (5) | 0.006 (4) | −0.009 (4) |
C16 | 0.060 (6) | 0.059 (6) | 0.146 (10) | −0.010 (5) | −0.017 (6) | −0.026 (6) |
C101 | 0.051 (5) | 0.040 (5) | 0.047 (4) | 0.006 (4) | 0.012 (4) | 0.002 (3) |
C102 | 0.062 (6) | 0.047 (5) | 0.081 (6) | 0.002 (5) | 0.016 (5) | 0.004 (5) |
C103 | 0.047 (5) | 0.061 (6) | 0.121 (9) | 0.007 (5) | 0.008 (5) | −0.012 (6) |
C104 | 0.089 (8) | 0.073 (8) | 0.088 (7) | 0.038 (6) | 0.006 (6) | 0.008 (6) |
C105 | 0.136 (11) | 0.074 (7) | 0.093 (8) | 0.051 (8) | 0.044 (8) | 0.029 (6) |
C106 | 0.094 (7) | 0.057 (6) | 0.087 (7) | 0.027 (6) | 0.045 (6) | 0.019 (5) |
C111 | 0.052 (5) | 0.043 (5) | 0.045 (4) | −0.001 (4) | 0.007 (4) | −0.004 (4) |
C112 | 0.061 (5) | 0.062 (6) | 0.053 (5) | −0.002 (5) | 0.016 (4) | 0.000 (4) |
C113 | 0.096 (8) | 0.081 (7) | 0.063 (6) | 0.006 (6) | 0.029 (6) | 0.011 (5) |
C114 | 0.087 (8) | 0.144 (11) | 0.047 (6) | −0.009 (8) | 0.005 (6) | 0.007 (7) |
C115 | 0.140 (11) | 0.215 (16) | 0.055 (7) | −0.107 (12) | −0.007 (7) | −0.018 (8) |
C116 | 0.103 (8) | 0.140 (10) | 0.057 (6) | −0.073 (8) | 0.001 (6) | 0.011 (6) |
C201 | 0.058 (5) | 0.034 (4) | 0.045 (4) | −0.003 (4) | 0.009 (4) | 0.005 (3) |
C202 | 0.074 (6) | 0.047 (5) | 0.053 (5) | −0.009 (5) | 0.016 (4) | 0.003 (4) |
C203 | 0.128 (10) | 0.052 (6) | 0.063 (6) | 0.001 (6) | 0.039 (7) | 0.013 (5) |
C204 | 0.129 (11) | 0.114 (10) | 0.054 (7) | 0.012 (9) | 0.008 (7) | 0.023 (6) |
C205 | 0.099 (9) | 0.149 (12) | 0.057 (7) | 0.004 (9) | −0.015 (6) | 0.008 (7) |
C206 | 0.060 (6) | 0.089 (7) | 0.047 (5) | −0.002 (5) | −0.002 (4) | 0.007 (5) |
C211 | 0.042 (4) | 0.038 (4) | 0.048 (4) | −0.003 (4) | 0.011 (4) | −0.002 (3) |
C212 | 0.081 (7) | 0.039 (5) | 0.074 (6) | −0.002 (5) | −0.010 (5) | −0.009 (4) |
C213 | 0.104 (8) | 0.037 (5) | 0.098 (8) | −0.003 (5) | 0.001 (7) | −0.009 (5) |
C214 | 0.084 (8) | 0.068 (7) | 0.101 (8) | −0.020 (6) | −0.014 (6) | −0.028 (6) |
C215 | 0.077 (7) | 0.083 (8) | 0.112 (9) | −0.003 (6) | −0.037 (6) | −0.020 (7) |
C216 | 0.062 (6) | 0.059 (6) | 0.091 (7) | 0.000 (5) | −0.018 (5) | −0.009 (5) |
C301 | 0.050 (4) | 0.037 (4) | 0.036 (4) | −0.009 (4) | 0.005 (3) | 0.000 (3) |
C302 | 0.076 (7) | 0.048 (6) | 0.094 (7) | −0.002 (5) | −0.019 (6) | −0.014 (5) |
C303 | 0.107 (9) | 0.039 (6) | 0.121 (9) | −0.006 (6) | −0.010 (7) | −0.022 (6) |
C304 | 0.123 (10) | 0.074 (8) | 0.065 (7) | −0.035 (7) | −0.014 (6) | −0.010 (6) |
C305 | 0.163 (12) | 0.080 (8) | 0.114 (10) | −0.054 (9) | −0.089 (9) | 0.020 (7) |
C306 | 0.132 (10) | 0.059 (6) | 0.092 (8) | −0.035 (7) | −0.066 (7) | 0.017 (6) |
C311 | 0.045 (4) | 0.025 (4) | 0.047 (4) | −0.001 (3) | 0.004 (3) | −0.003 (3) |
C312 | 0.053 (5) | 0.071 (6) | 0.054 (5) | 0.010 (5) | 0.008 (4) | 0.007 (4) |
C313 | 0.080 (7) | 0.078 (7) | 0.064 (6) | 0.011 (6) | 0.024 (6) | 0.008 (5) |
C314 | 0.077 (7) | 0.057 (6) | 0.097 (8) | −0.012 (5) | 0.052 (6) | −0.009 (5) |
C315 | 0.044 (5) | 0.078 (7) | 0.090 (7) | −0.004 (5) | 0.009 (5) | −0.024 (6) |
C316 | 0.052 (5) | 0.061 (5) | 0.056 (5) | −0.001 (4) | 0.012 (4) | −0.009 (4) |
C401 | 0.055 (5) | 0.035 (4) | 0.044 (4) | 0.010 (4) | 0.010 (4) | 0.006 (3) |
C402 | 0.050 (5) | 0.058 (5) | 0.057 (5) | 0.009 (4) | −0.002 (4) | 0.003 (4) |
C403 | 0.069 (6) | 0.070 (7) | 0.070 (6) | 0.022 (5) | −0.005 (5) | 0.011 (5) |
C404 | 0.083 (7) | 0.081 (8) | 0.069 (6) | 0.036 (6) | 0.009 (6) | 0.014 (6) |
C405 | 0.113 (9) | 0.040 (5) | 0.100 (8) | 0.016 (6) | 0.012 (7) | −0.007 (5) |
C406 | 0.071 (6) | 0.054 (6) | 0.073 (6) | 0.007 (5) | −0.004 (5) | 0.005 (5) |
C411 | 0.043 (4) | 0.035 (4) | 0.041 (4) | 0.000 (3) | 0.005 (3) | 0.001 (3) |
C412 | 0.064 (6) | 0.085 (7) | 0.051 (5) | −0.019 (5) | −0.003 (4) | 0.013 (5) |
C413 | 0.089 (8) | 0.092 (8) | 0.055 (6) | −0.012 (6) | 0.027 (5) | 0.021 (5) |
C414 | 0.058 (6) | 0.060 (6) | 0.097 (8) | −0.002 (5) | 0.034 (6) | 0.013 (5) |
C415 | 0.055 (6) | 0.116 (9) | 0.080 (7) | −0.007 (6) | 0.006 (5) | 0.014 (7) |
C416 | 0.054 (5) | 0.073 (6) | 0.048 (5) | 0.000 (5) | 0.006 (4) | 0.006 (4) |
O01 | 0.41 (3) | 0.25 (2) | 0.42 (3) | 0.16 (2) | 0.25 (3) | 0.16 (2) |
C01 | 0.64 (9) | 0.74 (10) | 0.21 (4) | −0.19 (8) | 0.06 (5) | 0.12 (5) |
C02 | 0.43 (7) | 2.0 (3) | 0.18 (3) | 0.67 (12) | −0.07 (4) | −0.22 (7) |
C03 | 0.49 (8) | 0.17 (3) | 0.89 (12) | 0.10 (4) | 0.40 (8) | 0.22 (5) |
C04 | 0.24 (3) | 0.14 (2) | 0.53 (6) | −0.04 (2) | 0.11 (3) | 0.07 (3) |
O02 | 0.162 (9) | 0.082 (6) | 0.123 (7) | −0.030 (6) | −0.018 (6) | 0.020 (5) |
C05 | 0.35 (3) | 0.22 (2) | 0.113 (13) | −0.15 (2) | −0.044 (16) | −0.011 (13) |
C06 | 0.186 (16) | 0.142 (14) | 0.102 (11) | −0.013 (12) | −0.001 (11) | 0.033 (10) |
C07 | 0.207 (17) | 0.055 (8) | 0.181 (16) | −0.014 (10) | −0.022 (14) | −0.013 (9) |
C08 | 0.32 (3) | 0.104 (12) | 0.163 (15) | −0.054 (14) | −0.147 (17) | 0.014 (11) |
N8 | 0.087 (7) | 0.129 (10) | 0.125 (9) | 0.005 (7) | 0.001 (7) | 0.049 (7) |
C31 | 0.102 (9) | 0.146 (12) | 0.075 (7) | 0.013 (9) | 0.016 (7) | −0.002 (8) |
C32 | 0.085 (8) | 0.118 (11) | 0.083 (8) | −0.015 (8) | 0.015 (7) | 0.027 (7) |
W1—S4 | 2.3805 (19) | C211—C212 | 1.376 (10) |
W1—S3 | 2.385 (2) | C211—C216 | 1.379 (11) |
W1—S1 | 2.3852 (18) | C212—C213 | 1.391 (12) |
W1—S5 | 2.389 (2) | C212—H21B | 0.9300 |
W1—S6 | 2.3896 (19) | C213—C214 | 1.342 (13) |
W1—S2 | 2.3946 (19) | C213—H21C | 0.9300 |
Cu1—N7 | 1.984 (7) | C214—C215 | 1.371 (14) |
Cu1—P1 | 2.270 (2) | C214—H21E | 0.9300 |
Cu1—P4 | 2.2724 (19) | C215—C216 | 1.387 (12) |
Cu2—N1 | 2.017 (6) | C215—H21D | 0.9300 |
Cu2—N6i | 2.108 (7) | C216—H21A | 0.9300 |
Cu2—P2 | 2.261 (2) | C301—C306 | 1.361 (11) |
Cu2—P3 | 2.2670 (19) | C301—C302 | 1.381 (11) |
S1—C4 | 1.736 (8) | C302—C303 | 1.391 (12) |
S2—C5 | 1.744 (7) | C302—H30C | 0.9300 |
S3—C8 | 1.731 (9) | C303—C304 | 1.350 (13) |
S4—C9 | 1.735 (8) | C303—H30B | 0.9300 |
S5—C13 | 1.733 (8) | C304—C305 | 1.341 (15) |
S6—C12 | 1.734 (7) | C304—H30A | 0.9300 |
P1—C101 | 1.829 (8) | C305—C306 | 1.384 (13) |
P1—C2 | 1.830 (7) | C305—H30E | 0.9300 |
P1—C111 | 1.836 (7) | C306—H30D | 0.9300 |
P2—C211 | 1.830 (7) | C311—C316 | 1.373 (10) |
P2—C201 | 1.832 (7) | C311—C312 | 1.400 (10) |
P2—C2 | 1.836 (7) | C312—C313 | 1.376 (12) |
P3—C301 | 1.825 (7) | C312—H31B | 0.9300 |
P3—C311 | 1.825 (7) | C313—C314 | 1.366 (13) |
P3—C1 | 1.847 (7) | C313—H31C | 0.9300 |
P4—C1 | 1.825 (7) | C314—C315 | 1.375 (13) |
P4—C411 | 1.831 (7) | C314—H31D | 0.9300 |
P4—C401 | 1.831 (7) | C315—C316 | 1.397 (11) |
N1—C3 | 1.151 (8) | C315—H31E | 0.9300 |
N2—C6 | 1.140 (10) | C316—H31A | 0.9300 |
N3—C7 | 1.134 (11) | C401—C402 | 1.381 (10) |
N4—C10 | 1.150 (10) | C401—C406 | 1.386 (11) |
N5—C14 | 1.135 (11) | C402—C403 | 1.378 (11) |
N6—C11 | 1.137 (9) | C402—H40A | 0.9300 |
N6—Cu2ii | 2.108 (7) | C403—C404 | 1.354 (13) |
N7—C15 | 1.126 (10) | C403—H40B | 0.9300 |
C1—H1A | 0.9700 | C404—C405 | 1.375 (14) |
C1—H1B | 0.9700 | C404—H40D | 0.9300 |
C2—H2A | 0.9700 | C405—C406 | 1.387 (12) |
C2—H2B | 0.9700 | C405—H40E | 0.9300 |
C3—C4 | 1.412 (10) | C406—H40C | 0.9300 |
C4—C5 | 1.359 (10) | C411—C416 | 1.370 (10) |
C5—C6 | 1.433 (11) | C411—C412 | 1.387 (10) |
C7—C8 | 1.433 (12) | C412—C413 | 1.379 (12) |
C8—C9 | 1.371 (11) | C412—H41E | 0.9300 |
C9—C10 | 1.419 (12) | C413—C414 | 1.361 (13) |
C11—C12 | 1.452 (10) | C413—H41C | 0.9300 |
C12—C13 | 1.353 (10) | C414—C415 | 1.357 (13) |
C13—C14 | 1.434 (12) | C414—H41B | 0.9300 |
C15—C16 | 1.461 (12) | C415—C416 | 1.382 (12) |
C16—H16A | 0.9600 | C415—H41D | 0.9300 |
C16—H16B | 0.9600 | C416—H41A | 0.9300 |
C16—H16C | 0.9600 | O01—C03 | 1.413 (10) |
C101—C106 | 1.370 (11) | O01—C01 | 1.428 (10) |
C101—C102 | 1.378 (11) | C01—C02 | 1.499 (10) |
C102—C103 | 1.384 (12) | C01—H01A | 0.9700 |
C102—H10A | 0.9300 | C01—H01B | 0.9700 |
C103—C104 | 1.355 (13) | C02—H02A | 0.9600 |
C103—H10B | 0.9300 | C02—H02B | 0.9600 |
C104—C105 | 1.362 (15) | C02—H02C | 0.9600 |
C104—H10D | 0.9300 | C03—C04 | 1.492 (10) |
C105—C106 | 1.396 (13) | C03—H03A | 0.9700 |
C105—H10E | 0.9300 | C03—H03B | 0.9700 |
C106—H10C | 0.9300 | C04—H04A | 0.9600 |
C111—C116 | 1.368 (11) | C04—H04B | 0.9600 |
C111—C112 | 1.380 (10) | C04—H04C | 0.9600 |
C112—C113 | 1.386 (12) | O02—C07 | 1.397 (14) |
C112—H11D | 0.9300 | O02—C06 | 1.423 (14) |
C113—C114 | 1.344 (14) | C05—C06 | 1.432 (18) |
C113—H11H | 0.9300 | C05—H05A | 0.9600 |
C114—C115 | 1.344 (14) | C05—H05B | 0.9600 |
C114—H11G | 0.9300 | C05—H05C | 0.9600 |
C115—C116 | 1.397 (13) | C06—H06A | 0.9700 |
C115—H11E | 0.9300 | C06—H06B | 0.9700 |
C116—H11F | 0.9300 | C07—C08 | 1.439 (17) |
C201—C206 | 1.378 (11) | C07—H07A | 0.9700 |
C201—C202 | 1.390 (10) | C07—H07B | 0.9700 |
C202—C203 | 1.397 (12) | C08—H08A | 0.9600 |
C202—H20A | 0.9300 | C08—H08B | 0.9600 |
C203—C204 | 1.378 (15) | C08—H08C | 0.9600 |
C203—H20C | 0.9300 | N8—C32 | 1.138 (14) |
C204—C205 | 1.344 (15) | C31—C32 | 1.475 (16) |
C204—H20E | 0.9300 | C31—H31F | 0.9600 |
C205—C206 | 1.398 (13) | C31—H31G | 0.9600 |
C205—H20D | 0.9300 | C31—H31H | 0.9600 |
C206—H20B | 0.9300 | ||
S4—W1—S3 | 81.82 (7) | C201—C206—C205 | 119.9 (9) |
S4—W1—S1 | 123.28 (7) | C201—C206—H20B | 120.0 |
S3—W1—S1 | 81.43 (7) | C205—C206—H20B | 120.0 |
S4—W1—S5 | 146.39 (8) | C212—C211—C216 | 117.9 (8) |
S3—W1—S5 | 82.57 (8) | C212—C211—P2 | 118.9 (6) |
S1—W1—S5 | 83.25 (7) | C216—C211—P2 | 122.8 (6) |
S4—W1—S6 | 83.53 (7) | C211—C212—C213 | 121.0 (9) |
S3—W1—S6 | 125.56 (8) | C211—C212—H21B | 119.5 |
S1—W1—S6 | 146.59 (7) | C213—C212—H21B | 119.5 |
S5—W1—S6 | 81.69 (6) | C214—C213—C212 | 120.1 (9) |
S4—W1—S2 | 82.64 (7) | C214—C213—H21C | 119.9 |
S3—W1—S2 | 145.32 (8) | C212—C213—H21C | 119.9 |
S1—W1—S2 | 81.57 (6) | C213—C214—C215 | 120.4 (9) |
S5—W1—S2 | 124.91 (8) | C213—C214—H21E | 119.8 |
S6—W1—S2 | 82.94 (7) | C215—C214—H21E | 119.8 |
N7—Cu1—P1 | 119.6 (2) | C214—C215—C216 | 119.7 (9) |
N7—Cu1—P4 | 112.0 (2) | C214—C215—H21D | 120.2 |
P1—Cu1—P4 | 125.33 (8) | C216—C215—H21D | 120.2 |
N1—Cu2—N6i | 96.3 (2) | C211—C216—C215 | 120.9 (9) |
N1—Cu2—P2 | 117.52 (17) | C211—C216—H21A | 119.6 |
N6i—Cu2—P2 | 100.64 (19) | C215—C216—H21A | 119.6 |
N1—Cu2—P3 | 113.90 (17) | C306—C301—C302 | 117.0 (8) |
N6i—Cu2—P3 | 109.72 (19) | C306—C301—P3 | 125.6 (6) |
P2—Cu2—P3 | 115.54 (7) | C302—C301—P3 | 117.3 (6) |
C4—S1—W1 | 108.8 (2) | C301—C302—C303 | 121.1 (9) |
C5—S2—W1 | 108.8 (2) | C301—C302—H30C | 119.5 |
C8—S3—W1 | 108.7 (3) | C303—C302—H30C | 119.5 |
C9—S4—W1 | 108.7 (3) | C304—C303—C302 | 120.0 (10) |
C13—S5—W1 | 108.5 (3) | C304—C303—H30B | 120.0 |
C12—S6—W1 | 108.3 (3) | C302—C303—H30B | 120.0 |
C101—P1—C2 | 100.6 (3) | C305—C304—C303 | 119.6 (10) |
C101—P1—C111 | 104.5 (3) | C305—C304—H30A | 120.2 |
C2—P1—C111 | 106.1 (3) | C303—C304—H30A | 120.2 |
C101—P1—Cu1 | 111.0 (3) | C304—C305—C306 | 120.9 (10) |
C2—P1—Cu1 | 114.5 (2) | C304—C305—H30E | 119.6 |
C111—P1—Cu1 | 118.2 (3) | C306—C305—H30E | 119.6 |
C211—P2—C201 | 103.8 (3) | C301—C306—C305 | 121.3 (10) |
C211—P2—C2 | 102.8 (3) | C301—C306—H30D | 119.3 |
C201—P2—C2 | 103.8 (3) | C305—C306—H30D | 119.3 |
C211—P2—Cu2 | 111.2 (2) | C316—C311—C312 | 118.2 (7) |
C201—P2—Cu2 | 116.6 (3) | C316—C311—P3 | 120.3 (6) |
C2—P2—Cu2 | 117.0 (2) | C312—C311—P3 | 121.5 (6) |
C301—P3—C311 | 103.2 (3) | C313—C312—C311 | 120.6 (8) |
C301—P3—C1 | 102.3 (3) | C313—C312—H31B | 119.7 |
C311—P3—C1 | 104.0 (3) | C311—C312—H31B | 119.7 |
C301—P3—Cu2 | 113.3 (2) | C314—C313—C312 | 120.4 (9) |
C311—P3—Cu2 | 116.4 (2) | C314—C313—H31C | 119.8 |
C1—P3—Cu2 | 116.0 (2) | C312—C313—H31C | 119.8 |
C1—P4—C411 | 104.8 (3) | C313—C314—C315 | 120.4 (9) |
C1—P4—C401 | 104.1 (3) | C313—C314—H31D | 119.8 |
C411—P4—C401 | 100.0 (3) | C315—C314—H31D | 119.8 |
C1—P4—Cu1 | 114.1 (2) | C314—C315—C316 | 119.2 (9) |
C411—P4—Cu1 | 121.0 (2) | C314—C315—H31E | 120.4 |
C401—P4—Cu1 | 110.8 (2) | C316—C315—H31E | 120.4 |
C3—N1—Cu2 | 166.9 (6) | C311—C316—C315 | 121.2 (8) |
C11—N6—Cu2ii | 164.4 (7) | C311—C316—H31A | 119.4 |
C15—N7—Cu1 | 174.5 (7) | C315—C316—H31A | 119.4 |
P4—C1—P3 | 113.8 (3) | C402—C401—C406 | 117.7 (7) |
P4—C1—H1A | 108.8 | C402—C401—P4 | 125.2 (6) |
P3—C1—H1A | 108.8 | C406—C401—P4 | 117.1 (6) |
P4—C1—H1B | 108.8 | C403—C402—C401 | 121.5 (8) |
P3—C1—H1B | 108.8 | C403—C402—H40A | 119.3 |
H1A—C1—H1B | 107.7 | C401—C402—H40A | 119.3 |
P1—C2—P2 | 116.1 (4) | C404—C403—C402 | 120.5 (9) |
P1—C2—H2A | 108.3 | C404—C403—H40B | 119.7 |
P2—C2—H2A | 108.3 | C402—C403—H40B | 119.7 |
P1—C2—H2B | 108.3 | C403—C404—C405 | 119.3 (9) |
P2—C2—H2B | 108.3 | C403—C404—H40D | 120.3 |
H2A—C2—H2B | 107.4 | C405—C404—H40D | 120.3 |
N1—C3—C4 | 175.1 (8) | C404—C405—C406 | 120.7 (9) |
C5—C4—C3 | 122.2 (7) | C404—C405—H40E | 119.7 |
C5—C4—S1 | 121.0 (5) | C406—C405—H40E | 119.7 |
C3—C4—S1 | 116.8 (5) | C405—C406—C401 | 120.3 (9) |
C4—C5—C6 | 121.9 (7) | C405—C406—H40C | 119.9 |
C4—C5—S2 | 119.8 (6) | C401—C406—H40C | 119.9 |
C6—C5—S2 | 118.3 (6) | C416—C411—C412 | 117.9 (7) |
N2—C6—C5 | 178.6 (11) | C416—C411—P4 | 121.3 (6) |
N3—C7—C8 | 177.2 (12) | C412—C411—P4 | 120.8 (6) |
C9—C8—C7 | 122.6 (8) | C413—C412—C411 | 119.8 (8) |
C9—C8—S3 | 120.2 (6) | C413—C412—H41E | 120.1 |
C7—C8—S3 | 117.2 (7) | C411—C412—H41E | 120.1 |
C8—C9—C10 | 122.6 (8) | C414—C413—C412 | 121.5 (9) |
C8—C9—S4 | 120.4 (6) | C414—C413—H41C | 119.2 |
C10—C9—S4 | 117.0 (6) | C412—C413—H41C | 119.2 |
N4—C10—C9 | 175.2 (10) | C415—C414—C413 | 119.1 (9) |
N6—C11—C12 | 178.6 (9) | C415—C414—H41B | 120.5 |
C13—C12—C11 | 120.1 (7) | C413—C414—H41B | 120.5 |
C13—C12—S6 | 120.9 (6) | C414—C415—C416 | 120.2 (9) |
C11—C12—S6 | 119.0 (6) | C414—C415—H41D | 119.9 |
C12—C13—C14 | 121.4 (7) | C416—C415—H41D | 119.9 |
C12—C13—S5 | 120.5 (6) | C411—C416—C415 | 121.5 (8) |
C14—C13—S5 | 118.0 (6) | C411—C416—H41A | 119.3 |
N5—C14—C13 | 179.2 (12) | C415—C416—H41A | 119.3 |
N7—C15—C16 | 178.7 (10) | C03—O01—C01 | 111.1 (10) |
C15—C16—H16A | 109.5 | O01—C01—C02 | 106.1 (10) |
C15—C16—H16B | 109.5 | O01—C01—H01A | 110.5 |
H16A—C16—H16B | 109.5 | C02—C01—H01A | 110.5 |
C15—C16—H16C | 109.5 | O01—C01—H01B | 110.5 |
H16A—C16—H16C | 109.5 | C02—C01—H01B | 110.5 |
H16B—C16—H16C | 109.5 | H01A—C01—H01B | 108.7 |
C106—C101—C102 | 116.6 (8) | C01—C02—H02A | 109.5 |
C106—C101—P1 | 119.1 (6) | C01—C02—H02B | 109.5 |
C102—C101—P1 | 124.2 (6) | H02A—C02—H02B | 109.5 |
C101—C102—C103 | 122.3 (9) | C01—C02—H02C | 109.5 |
C101—C102—H10A | 118.8 | H02A—C02—H02C | 109.5 |
C103—C102—H10A | 118.8 | H02B—C02—H02C | 109.5 |
C104—C103—C102 | 119.6 (10) | O01—C03—C04 | 108.1 (10) |
C104—C103—H10B | 120.2 | O01—C03—H03A | 110.1 |
C102—C103—H10B | 120.2 | C04—C03—H03A | 110.1 |
C103—C104—C105 | 120.1 (10) | O01—C03—H03B | 110.1 |
C103—C104—H10D | 120.0 | C04—C03—H03B | 110.1 |
C105—C104—H10D | 120.0 | H03A—C03—H03B | 108.4 |
C104—C105—C106 | 119.6 (10) | C03—C04—H04A | 109.5 |
C104—C105—H10E | 120.2 | C03—C04—H04B | 109.5 |
C106—C105—H10E | 120.2 | H04A—C04—H04B | 109.5 |
C101—C106—C105 | 121.7 (10) | C03—C04—H04C | 109.5 |
C101—C106—H10C | 119.2 | H04A—C04—H04C | 109.5 |
C105—C106—H10C | 119.2 | H04B—C04—H04C | 109.5 |
C116—C111—C112 | 117.8 (8) | C07—O02—C06 | 115.5 (11) |
C116—C111—P1 | 118.5 (6) | C06—C05—H05A | 109.5 |
C112—C111—P1 | 123.6 (6) | C06—C05—H05B | 109.5 |
C111—C112—C113 | 120.4 (9) | H05A—C05—H05B | 109.5 |
C111—C112—H11D | 119.8 | C06—C05—H05C | 109.5 |
C113—C112—H11D | 119.8 | H05A—C05—H05C | 109.5 |
C114—C113—C112 | 120.4 (10) | H05B—C05—H05C | 109.5 |
C114—C113—H11H | 119.8 | O02—C06—C05 | 110.8 (13) |
C112—C113—H11H | 119.8 | O02—C06—H06A | 109.5 |
C115—C114—C113 | 120.8 (10) | C05—C06—H06A | 109.5 |
C115—C114—H11G | 119.6 | O02—C06—H06B | 109.5 |
C113—C114—H11G | 119.6 | C05—C06—H06B | 109.5 |
C114—C115—C116 | 119.4 (10) | H06A—C06—H06B | 108.1 |
C114—C115—H11E | 120.3 | O02—C07—C08 | 112.0 (11) |
C116—C115—H11E | 120.3 | O02—C07—H07A | 109.2 |
C111—C116—C115 | 121.1 (9) | C08—C07—H07A | 109.2 |
C111—C116—H11F | 119.4 | O02—C07—H07B | 109.2 |
C115—C116—H11F | 119.4 | C08—C07—H07B | 109.2 |
C206—C201—C202 | 119.1 (7) | H07A—C07—H07B | 107.9 |
C206—C201—P2 | 119.1 (6) | C07—C08—H08A | 109.5 |
C202—C201—P2 | 121.8 (6) | C07—C08—H08B | 109.5 |
C201—C202—C203 | 119.9 (9) | H08A—C08—H08B | 109.5 |
C201—C202—H20A | 120.0 | C07—C08—H08C | 109.5 |
C203—C202—H20A | 120.0 | H08A—C08—H08C | 109.5 |
C204—C203—C202 | 119.9 (10) | H08B—C08—H08C | 109.5 |
C204—C203—H20C | 120.0 | C32—C31—H31F | 109.5 |
C202—C203—H20C | 120.0 | C32—C31—H31G | 109.5 |
C205—C204—C203 | 120.2 (10) | H31F—C31—H31G | 109.5 |
C205—C204—H20E | 119.9 | C32—C31—H31H | 109.5 |
C203—C204—H20E | 119.9 | H31F—C31—H31H | 109.5 |
C204—C205—C206 | 121.0 (11) | H31G—C31—H31H | 109.5 |
C204—C205—H20D | 119.5 | N8—C32—C31 | 179.2 (13) |
C206—C205—H20D | 119.5 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2. |
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