Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500992X/xu6000sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500992X/xu6000Isup2.hkl |
CCDC reference: 196061
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.008 Å
- Disorder in main residue
- R factor = 0.065
- wR factor = 0.168
- Data-to-parameter ratio = 12.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.65 Ratio PLAT432_ALERT_2_B Short Inter X...Y Contact C3B .. O22B .. 2.78 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C8B .. O23B .. 2.90 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.676 0.907 Tmin' and Tmax expected: 0.710 0.850 RR' = 0.892 Please check that your absorption correction is appropriate. PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.13 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2BB PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1F PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2BA PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C1S PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 1.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 28.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 O12 -P1 -O11 -CU1 90.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 O14 -P1 -O11 -CU1 -146.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 O13 -P1 -O11 -CU1 -35.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4 N3A -CU1 -O11 -P1 -168.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N1A -CU1 -O11 -P1 26.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N2A -CU1 -O11 -P1 114.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 O21 -CU1 -O11 -P1 -72.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 O21 -P2 -O22 -CU2 -22.10 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 O24 -P2 -O22 -CU2 101.00 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 O23 -P2 -O22 -CU2 -148.50 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 N2BB-CU2 -O22 -P2 -134.60 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 N1B -CU2 -O22 -P2 -50.50 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 32 N3B -CU2 -O22 -P2 140.70 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 N2BA-CU2 -O22 -P2 108.00 15.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34 O12 -CU2 -O22 -P2 46.50 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 81 O22 -CU2 -N2BA-C7B 48.00 16.00 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 38
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 0.937 Tmax scaled 0.850 Tmin scaled 0.633
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 43 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 23 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS (Sheldrick, 1997); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Cu2(C12H8N2O8P)2(C12H13N3)2](ClO4)2·0.5C2H3N | F(000) = 5784 |
Mr = 1421.35 | Dx = 1.603 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 45 reflections |
a = 26.167 (6) Å | θ = 8.3–12.6° |
b = 14.150 (4) Å | µ = 0.96 mm−1 |
c = 32.116 (7) Å | T = 296 K |
β = 97.91 (2)° | Chunk, blue |
V = 11778 (5) Å3 | 0.35 × 0.27 × 0.17 mm |
Z = 8 |
Bruker P4 diffractometer | 5104 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.043 |
Graphite monochromator | θmax = 25.0°, θmin = 2.6° |
ω scans | h = 0→31 |
Absorption correction: part of the refinement model (ΔF) SHELXTL (Sheldrick, 1997) | k = 0→16 |
Tmin = 0.633, Tmax = 0.850 | l = −38→37 |
10557 measured reflections | 3 standard reflections every 97 reflections |
10331 independent reflections | intensity decay: 0.2% |
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)] = 0.065 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.168 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0626P)2 + 22.0028P] where P = (Fo2 + 2Fc2)/3 |
10331 reflections | (Δ/σ)max = 0.013 |
839 parameters | Δρmax = 0.72 e Å−3 |
55 restraints | Δρmin = −0.47 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 | Occ. (<1) | |
Cu1 | 0.28976 (2) | 0.22938 (4) | 0.372719 (17) | 0.04405 (17) | |
Cu2 | 0.42150 (3) | 0.49705 (4) | 0.359435 (18) | 0.04701 (17) | |
Cl1 | 0.65078 (7) | 0.10570 (13) | 0.66586 (5) | 0.0862 (6) | |
Cl2 | 0.59085 (5) | 0.61231 (10) | 0.40003 (4) | 0.0701 (5) | |
P1 | 0.29353 (6) | 0.47091 (9) | 0.36890 (4) | 0.0458 (4) | |
P2 | 0.41944 (5) | 0.26273 (9) | 0.38106 (4) | 0.0429 (3) | |
O11 | 0.28987 (14) | 0.3670 (2) | 0.36772 (10) | 0.0580 (11) | |
O12 | 0.33599 (13) | 0.5206 (2) | 0.35339 (10) | 0.0511 (10) | |
O13 | 0.29144 (14) | 0.4950 (2) | 0.41787 (9) | 0.0539 (10) | |
O14 | 0.24237 (13) | 0.5161 (2) | 0.34445 (11) | 0.0544 (10) | |
O21 | 0.37130 (13) | 0.2123 (2) | 0.36572 (10) | 0.0527 (10) | |
O22 | 0.42410 (14) | 0.3652 (2) | 0.37477 (10) | 0.0554 (10) | |
O23 | 0.43585 (13) | 0.2509 (2) | 0.43098 (9) | 0.0486 (10) | |
O24 | 0.46332 (13) | 0.2075 (2) | 0.36113 (10) | 0.0535 (10) | |
O11A | 0.6694 (3) | 0.2009 (5) | 0.6609 (2) | 0.170 (3) | |
O12A | 0.6850 (3) | 0.0532 (5) | 0.69360 (18) | 0.193 (3) | |
O13A | 0.6084 (3) | 0.1218 (5) | 0.6823 (2) | 0.223 (3) | |
O14A | 0.6467 (3) | 0.0687 (5) | 0.62665 (17) | 0.174 (3) | |
O21A | 0.62486 (11) | 0.54799 (19) | 0.42312 (9) | 0.1120 (18) | |
O22A | 0.55104 (12) | 0.5605 (3) | 0.37620 (12) | 0.131 (2) | 0.850 (5) |
O23A | 0.57019 (14) | 0.6742 (3) | 0.42680 (11) | 0.118 (2) | 0.850 (5) |
O24A | 0.61809 (15) | 0.6621 (3) | 0.37244 (12) | 0.177 (3) | 0.850 (5) |
O22B | 0.5733 (2) | 0.5757 (4) | 0.36041 (10) | 0.083 (7) | 0.150 (5) |
O23B | 0.54928 (13) | 0.6299 (5) | 0.42215 (16) | 0.114 (8) | 0.150 (5) |
O24B | 0.6178 (2) | 0.6972 (3) | 0.3960 (2) | 0.071 (6) | 0.150 (5) |
O1C | 0.32121 (16) | 0.8232 (3) | 0.54777 (12) | 0.0763 (13) | |
O2C | 0.31801 (16) | 0.9045 (3) | 0.49053 (12) | 0.0760 (13) | |
O1D | 0.0421 (2) | 0.2854 (4) | 0.2935 (2) | 0.150 (3) | |
O2D | 0.0262 (2) | 0.3421 (5) | 0.3529 (2) | 0.152 (3) | |
O1E | 0.43314 (16) | −0.1444 (3) | 0.51808 (12) | 0.0750 (13) | |
O2E | 0.4423 (2) | −0.0519 (3) | 0.57120 (12) | 0.1064 (18) | |
O1F | 0.69773 (17) | 0.2274 (4) | 0.34763 (15) | 0.118 (2) | |
O2F | 0.69246 (17) | 0.3531 (4) | 0.38456 (17) | 0.1080 (18) | |
N1A | 0.29845 (15) | 0.2228 (3) | 0.43497 (11) | 0.0434 (11) | |
N2A | 0.27222 (18) | 0.0928 (3) | 0.37773 (13) | 0.0607 (14) | |
H2AB | 0.3007 | 0.0602 | 0.3727 | 0.073* | |
N3A | 0.26316 (16) | 0.2064 (3) | 0.31325 (12) | 0.0498 (12) | |
N1B | 0.42377 (18) | 0.4776 (3) | 0.29863 (12) | 0.0604 (14) | |
N2BB | 0.4458 (3) | 0.6246 (5) | 0.3461 (2) | 0.046 (2) | 0.585 (7) |
H2BB | 0.4807 | 0.6187 | 0.3487 | 0.055* | 0.585 (7) |
N2BA | 0.4180 (4) | 0.6390 (8) | 0.3442 (3) | 0.046 (2) | 0.415 (7) |
H2BC | 0.3836 | 0.6521 | 0.3410 | 0.055* | 0.415 (7) |
N3B | 0.43342 (15) | 0.5462 (3) | 0.41785 (12) | 0.0447 (11) | |
N1C | 0.31748 (17) | 0.8301 (3) | 0.50979 (14) | 0.0561 (13) | |
N1D | 0.0533 (2) | 0.3332 (5) | 0.3249 (2) | 0.108 (2) | |
N1E | 0.43731 (18) | −0.0662 (3) | 0.53379 (14) | 0.0639 (14) | |
N1F | 0.67339 (18) | 0.2832 (4) | 0.36589 (16) | 0.0761 (17) | |
C1A | 0.3185 (2) | 0.2920 (4) | 0.46093 (14) | 0.0530 (16) | |
H1AA | 0.3266 | 0.3495 | 0.4495 | 0.064* | |
C2A | 0.3272 (2) | 0.2804 (4) | 0.50380 (16) | 0.0617 (17) | |
H2AA | 0.3406 | 0.3296 | 0.5212 | 0.074* | |
C3A | 0.3158 (2) | 0.1950 (4) | 0.52034 (17) | 0.0647 (18) | |
H3AA | 0.3217 | 0.1855 | 0.5493 | 0.078* | |
C4A | 0.2955 (2) | 0.1232 (4) | 0.49415 (16) | 0.0601 (17) | |
H4AA | 0.2878 | 0.0648 | 0.5050 | 0.072* | |
C5A | 0.28700 (19) | 0.1399 (3) | 0.45153 (15) | 0.0463 (14) | |
C6A | 0.2641 (2) | 0.0678 (4) | 0.42033 (16) | 0.0641 (18) | |
H6AA | 0.2796 | 0.0067 | 0.4276 | 0.077* | |
H6AB | 0.2274 | 0.0627 | 0.4216 | 0.077* | |
C7A | 0.2317 (2) | 0.0675 (4) | 0.34370 (17) | 0.0675 (18) | |
H7AA | 0.1982 | 0.0801 | 0.3521 | 0.081* | |
H7AB | 0.2337 | 0.0007 | 0.3375 | 0.081* | |
C8A | 0.2380 (2) | 0.1243 (4) | 0.30521 (17) | 0.0557 (16) | |
C9A | 0.2196 (3) | 0.0958 (5) | 0.2649 (2) | 0.087 (2) | |
H9AA | 0.2024 | 0.0385 | 0.2599 | 0.105* | |
C10A | 0.2277 (3) | 0.1554 (5) | 0.2319 (2) | 0.095 (2) | |
H10A | 0.2156 | 0.1383 | 0.2044 | 0.114* | |
C11A | 0.2534 (3) | 0.2392 (5) | 0.24005 (17) | 0.089 (2) | |
H11A | 0.2589 | 0.2796 | 0.2183 | 0.107* | |
C12A | 0.2705 (2) | 0.2620 (4) | 0.28079 (17) | 0.0708 (19) | |
H12A | 0.2882 | 0.3186 | 0.2863 | 0.085* | |
C1B | 0.4190 (3) | 0.3971 (5) | 0.27777 (18) | 0.109 (3) | |
H1BA | 0.4155 | 0.3416 | 0.2926 | 0.130* | |
C2B | 0.4190 (4) | 0.3919 (5) | 0.2353 (2) | 0.143 (4) | |
H2BA | 0.4166 | 0.3339 | 0.2216 | 0.172* | |
C3B | 0.4225 (4) | 0.4741 (5) | 0.2132 (2) | 0.121 (3) | |
H3BA | 0.4218 | 0.4727 | 0.1842 | 0.145* | |
C4B | 0.4269 (3) | 0.5564 (5) | 0.23408 (17) | 0.084 (2) | |
H4BA | 0.4297 | 0.6127 | 0.2196 | 0.101* | |
C5B | 0.4274 (2) | 0.5576 (4) | 0.27701 (16) | 0.0579 (16) | |
C6B | 0.4311 (3) | 0.6467 (4) | 0.30272 (17) | 0.073 (2) | |
H6B | 0.4424 | 0.7029 | 0.2891 | 0.088* | |
C7B | 0.4373 (3) | 0.6905 (4) | 0.37843 (17) | 0.075 (2) | |
H7B | 0.4514 | 0.7530 | 0.3800 | 0.089* | |
C8B | 0.43815 (19) | 0.6400 (4) | 0.41914 (16) | 0.0502 (15) | |
C9B | 0.4429 (2) | 0.6869 (4) | 0.45755 (17) | 0.0637 (18) | |
H9BA | 0.4465 | 0.7523 | 0.4586 | 0.076* | |
C11B | 0.4380 (2) | 0.5402 (4) | 0.49208 (16) | 0.0699 (19) | |
H11B | 0.4382 | 0.5050 | 0.5166 | 0.084* | |
C12B | 0.4335 (2) | 0.4963 (4) | 0.45313 (15) | 0.0613 (17) | |
H12B | 0.4305 | 0.4308 | 0.4516 | 0.074* | |
C10B | 0.4422 (2) | 0.6370 (5) | 0.49350 (19) | 0.072 (2) | |
H10B | 0.4446 | 0.6683 | 0.5192 | 0.087* | |
C1C | 0.29842 (19) | 0.5802 (3) | 0.43817 (14) | 0.0429 (14) | |
C2C | 0.29844 (19) | 0.6664 (3) | 0.41761 (15) | 0.0471 (14) | |
H2CA | 0.2942 | 0.6689 | 0.3884 | 0.057* | |
C3C | 0.30483 (19) | 0.7486 (4) | 0.44110 (15) | 0.0495 (15) | |
H3CA | 0.3048 | 0.8072 | 0.4279 | 0.059* | |
C4C | 0.31124 (18) | 0.7421 (3) | 0.48444 (14) | 0.0424 (13) | |
C5C | 0.31247 (19) | 0.6572 (4) | 0.50509 (15) | 0.0499 (14) | |
H5CA | 0.3174 | 0.6547 | 0.5343 | 0.060* | |
C6C | 0.3062 (2) | 0.5756 (4) | 0.48152 (14) | 0.0494 (15) | |
H6CA | 0.3072 | 0.5172 | 0.4949 | 0.059* | |
C1D | 0.1946 (2) | 0.4703 (3) | 0.34072 (16) | 0.0478 (15) | |
C2D | 0.1773 (2) | 0.4308 (5) | 0.30275 (19) | 0.079 (2) | |
H2DA | 0.1971 | 0.4341 | 0.2808 | 0.095* | |
C3D | 0.1305 (3) | 0.3861 (5) | 0.29717 (19) | 0.085 (2) | |
H3DA | 0.1179 | 0.3591 | 0.2714 | 0.103* | |
C4D | 0.1030 (2) | 0.3819 (4) | 0.3295 (2) | 0.0676 (19) | |
C5D | 0.1198 (2) | 0.4236 (4) | 0.36765 (19) | 0.0732 (19) | |
H5DA | 0.0997 | 0.4207 | 0.3894 | 0.088* | |
C6D | 0.1667 (2) | 0.4698 (4) | 0.37340 (17) | 0.0651 (18) | |
H6DA | 0.1787 | 0.4994 | 0.3987 | 0.078* | |
C1E | 0.43453 (18) | 0.1689 (3) | 0.45436 (13) | 0.0391 (13) | |
C2E | 0.44459 (19) | 0.1813 (3) | 0.49705 (14) | 0.0451 (14) | |
H2EA | 0.4510 | 0.2415 | 0.5082 | 0.054* | |
C3E | 0.4452 (2) | 0.1047 (4) | 0.52324 (15) | 0.0504 (15) | |
H3EA | 0.4520 | 0.1122 | 0.5522 | 0.061* | |
C4E | 0.43560 (19) | 0.0171 (3) | 0.50590 (15) | 0.0449 (14) | |
C5E | 0.42481 (19) | 0.0038 (4) | 0.46301 (15) | 0.0498 (14) | |
H5EA | 0.4178 | −0.0564 | 0.4521 | 0.060* | |
C6E | 0.42453 (19) | 0.0800 (3) | 0.43661 (15) | 0.0476 (14) | |
H6EA | 0.4178 | 0.0725 | 0.4076 | 0.057* | |
C1F | 0.5155 (2) | 0.2297 (4) | 0.36378 (14) | 0.0468 (14) | |
C2F | 0.5372 (2) | 0.3079 (4) | 0.38534 (16) | 0.0581 (16) | |
H2FA | 0.5169 | 0.3480 | 0.3992 | 0.070* | |
C3F | 0.5890 (2) | 0.3257 (4) | 0.38598 (17) | 0.0606 (17) | |
H3FA | 0.6042 | 0.3781 | 0.4001 | 0.073* | |
C4F | 0.6178 (2) | 0.2654 (4) | 0.36563 (16) | 0.0568 (16) | |
C5F | 0.5966 (2) | 0.1888 (4) | 0.34391 (16) | 0.0638 (17) | |
H5FA | 0.6170 | 0.1494 | 0.3299 | 0.077* | |
C6F | 0.5447 (2) | 0.1702 (4) | 0.34301 (16) | 0.0631 (18) | |
H6FA | 0.5297 | 0.1181 | 0.3285 | 0.076* | |
N1S | 0.3878 (5) | 0.1431 (10) | 0.2711 (4) | 0.124 (5)* | 0.50 |
C1S | 0.4197 (10) | 0.0954 (19) | 0.2673 (8) | 0.195 (10)* | 0.50 |
C2S | 0.4643 (6) | 0.0193 (12) | 0.2683 (5) | 0.129 (6)* | 0.50 |
H2SA | 0.4521 | −0.0339 | 0.2513 | 0.193* | 0.50 |
H2SB | 0.4745 | −0.0012 | 0.2968 | 0.193* | 0.50 |
H2SC | 0.4934 | 0.0470 | 0.2577 | 0.193* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0557 (4) | 0.0395 (3) | 0.0362 (3) | −0.0053 (3) | 0.0037 (3) | −0.0028 (3) |
Cu2 | 0.0658 (4) | 0.0407 (3) | 0.0356 (3) | −0.0108 (3) | 0.0113 (3) | 0.0023 (3) |
Cl1 | 0.0973 (12) | 0.0944 (12) | 0.0683 (10) | 0.0286 (11) | 0.0167 (9) | 0.0059 (9) |
Cl2 | 0.0797 (10) | 0.0785 (10) | 0.0507 (8) | 0.0101 (9) | 0.0041 (8) | −0.0152 (7) |
P1 | 0.0585 (9) | 0.0353 (7) | 0.0416 (7) | 0.0034 (7) | −0.0004 (6) | 0.0009 (6) |
P2 | 0.0510 (8) | 0.0418 (7) | 0.0367 (6) | 0.0034 (7) | 0.0093 (6) | 0.0038 (6) |
O11 | 0.084 (3) | 0.0317 (19) | 0.054 (2) | 0.0019 (19) | −0.0068 (19) | 0.0030 (16) |
O12 | 0.051 (2) | 0.052 (2) | 0.0500 (19) | 0.0005 (18) | 0.0052 (16) | 0.0033 (17) |
O13 | 0.087 (3) | 0.0329 (18) | 0.0430 (18) | −0.0011 (19) | 0.0119 (17) | −0.0026 (16) |
O14 | 0.051 (2) | 0.043 (2) | 0.066 (2) | −0.0007 (18) | −0.0007 (18) | 0.0153 (18) |
O21 | 0.056 (2) | 0.053 (2) | 0.0485 (19) | −0.0015 (19) | 0.0059 (17) | −0.0022 (17) |
O22 | 0.073 (2) | 0.039 (2) | 0.055 (2) | 0.0024 (19) | 0.0121 (18) | 0.0072 (17) |
O23 | 0.069 (2) | 0.0387 (19) | 0.0378 (17) | −0.0020 (18) | 0.0061 (16) | 0.0016 (15) |
O24 | 0.053 (2) | 0.054 (2) | 0.056 (2) | 0.0002 (18) | 0.0145 (17) | −0.0031 (18) |
O11A | 0.180 (6) | 0.135 (5) | 0.179 (6) | −0.044 (5) | −0.026 (5) | −0.010 (5) |
O12A | 0.223 (6) | 0.240 (7) | 0.117 (4) | 0.144 (5) | 0.027 (4) | 0.062 (5) |
O13A | 0.211 (6) | 0.246 (7) | 0.241 (6) | 0.129 (6) | 0.139 (5) | 0.135 (5) |
O14A | 0.248 (8) | 0.159 (6) | 0.096 (4) | 0.021 (5) | −0.035 (5) | −0.046 (4) |
O21A | 0.112 (4) | 0.100 (4) | 0.112 (4) | 0.028 (3) | −0.026 (3) | 0.001 (3) |
O22A | 0.102 (4) | 0.149 (4) | 0.132 (4) | 0.019 (4) | −0.016 (3) | −0.075 (4) |
O23A | 0.109 (4) | 0.143 (4) | 0.101 (3) | 0.031 (3) | 0.006 (3) | −0.080 (3) |
O24A | 0.201 (6) | 0.167 (5) | 0.186 (5) | 0.021 (5) | 0.101 (4) | 0.048 (5) |
O22B | 0.085 (9) | 0.100 (10) | 0.064 (9) | −0.002 (7) | 0.009 (7) | −0.011 (7) |
O23B | 0.109 (10) | 0.119 (10) | 0.114 (10) | −0.001 (7) | 0.021 (7) | −0.010 (7) |
O24B | 0.084 (9) | 0.066 (9) | 0.060 (9) | −0.011 (7) | 0.003 (7) | 0.011 (7) |
O1C | 0.101 (3) | 0.072 (3) | 0.056 (2) | −0.010 (2) | 0.012 (2) | −0.016 (2) |
O2C | 0.098 (3) | 0.044 (2) | 0.087 (3) | 0.001 (2) | 0.014 (2) | −0.006 (2) |
O1D | 0.099 (4) | 0.137 (5) | 0.202 (6) | −0.044 (4) | −0.029 (4) | −0.006 (5) |
O2D | 0.081 (4) | 0.159 (5) | 0.222 (6) | −0.029 (4) | 0.042 (4) | 0.027 (5) |
O1E | 0.099 (3) | 0.047 (2) | 0.085 (3) | 0.010 (2) | 0.031 (2) | 0.009 (2) |
O2E | 0.199 (5) | 0.076 (3) | 0.048 (2) | 0.012 (3) | 0.031 (3) | 0.017 (2) |
O1F | 0.071 (3) | 0.177 (5) | 0.113 (4) | 0.021 (3) | 0.042 (3) | −0.006 (4) |
O2F | 0.071 (3) | 0.107 (4) | 0.148 (4) | −0.012 (3) | 0.023 (3) | 0.020 (3) |
N1A | 0.051 (2) | 0.041 (2) | 0.039 (2) | 0.001 (2) | 0.0084 (19) | −0.0023 (19) |
N2A | 0.074 (3) | 0.054 (3) | 0.053 (3) | −0.015 (3) | 0.007 (2) | 0.002 (2) |
N3A | 0.062 (3) | 0.050 (3) | 0.037 (2) | 0.003 (2) | 0.004 (2) | −0.007 (2) |
N1B | 0.100 (3) | 0.050 (3) | 0.035 (2) | −0.010 (3) | 0.021 (2) | 0.005 (2) |
N2BB | 0.040 (5) | 0.049 (3) | 0.051 (3) | −0.006 (4) | 0.013 (4) | 0.002 (3) |
N2BA | 0.040 (5) | 0.049 (3) | 0.051 (3) | −0.006 (4) | 0.013 (4) | 0.002 (3) |
N3B | 0.047 (2) | 0.046 (2) | 0.042 (2) | −0.005 (2) | 0.0061 (19) | −0.002 (2) |
N1C | 0.053 (3) | 0.049 (3) | 0.067 (3) | −0.002 (2) | 0.012 (2) | −0.008 (2) |
N1D | 0.081 (4) | 0.090 (5) | 0.147 (6) | −0.014 (4) | 0.002 (4) | 0.015 (4) |
N1E | 0.074 (3) | 0.065 (3) | 0.057 (3) | 0.006 (3) | 0.027 (2) | 0.013 (3) |
N1F | 0.048 (3) | 0.109 (4) | 0.075 (3) | 0.018 (3) | 0.022 (2) | 0.034 (3) |
C1A | 0.072 (4) | 0.049 (3) | 0.037 (3) | 0.008 (3) | 0.000 (3) | 0.001 (2) |
C2A | 0.075 (4) | 0.057 (3) | 0.049 (3) | 0.013 (3) | −0.007 (3) | −0.009 (3) |
C3A | 0.070 (4) | 0.077 (4) | 0.046 (3) | 0.021 (3) | 0.005 (3) | 0.006 (3) |
C4A | 0.074 (4) | 0.060 (4) | 0.049 (3) | 0.009 (3) | 0.021 (3) | 0.006 (3) |
C5A | 0.054 (3) | 0.045 (3) | 0.043 (3) | 0.009 (3) | 0.017 (2) | 0.002 (2) |
C6A | 0.080 (4) | 0.047 (3) | 0.065 (4) | −0.006 (3) | 0.012 (3) | 0.004 (3) |
C7A | 0.068 (4) | 0.065 (4) | 0.069 (4) | −0.008 (3) | 0.005 (3) | −0.017 (3) |
C8A | 0.049 (3) | 0.058 (3) | 0.058 (3) | 0.002 (3) | 0.000 (3) | −0.025 (3) |
C9A | 0.090 (5) | 0.080 (4) | 0.084 (4) | 0.010 (4) | −0.013 (4) | −0.036 (4) |
C10A | 0.118 (6) | 0.097 (5) | 0.062 (4) | 0.027 (5) | −0.015 (4) | −0.039 (4) |
C11A | 0.123 (6) | 0.106 (5) | 0.037 (3) | 0.023 (5) | 0.006 (4) | −0.005 (4) |
C12A | 0.086 (4) | 0.072 (4) | 0.053 (3) | −0.002 (4) | 0.004 (3) | −0.009 (3) |
C1B | 0.226 (9) | 0.063 (4) | 0.039 (3) | −0.020 (5) | 0.026 (4) | −0.009 (3) |
C2B | 0.302 (12) | 0.080 (5) | 0.048 (4) | −0.005 (7) | 0.024 (6) | −0.024 (4) |
C3B | 0.234 (9) | 0.086 (5) | 0.052 (4) | 0.004 (6) | 0.050 (5) | −0.004 (4) |
C4B | 0.129 (6) | 0.083 (5) | 0.047 (3) | −0.001 (4) | 0.031 (4) | 0.021 (3) |
C5B | 0.065 (4) | 0.068 (4) | 0.043 (3) | −0.004 (3) | 0.014 (3) | 0.012 (3) |
C6B | 0.124 (5) | 0.048 (3) | 0.050 (3) | −0.011 (4) | 0.019 (3) | 0.006 (3) |
C7B | 0.129 (6) | 0.038 (3) | 0.057 (3) | −0.010 (4) | 0.013 (4) | −0.005 (3) |
C8B | 0.044 (3) | 0.048 (3) | 0.056 (3) | 0.003 (3) | −0.001 (3) | −0.007 (3) |
C9B | 0.066 (4) | 0.055 (3) | 0.068 (4) | −0.004 (3) | 0.001 (3) | −0.019 (3) |
C11B | 0.083 (4) | 0.087 (4) | 0.040 (3) | 0.001 (4) | 0.011 (3) | 0.006 (3) |
C12B | 0.080 (4) | 0.060 (3) | 0.045 (3) | −0.009 (3) | 0.013 (3) | −0.006 (3) |
C10B | 0.065 (4) | 0.090 (5) | 0.061 (4) | −0.002 (4) | 0.008 (3) | −0.029 (4) |
C1C | 0.052 (3) | 0.034 (3) | 0.043 (3) | 0.000 (2) | 0.010 (2) | 0.001 (2) |
C2C | 0.055 (3) | 0.045 (3) | 0.042 (3) | 0.001 (3) | 0.009 (2) | −0.007 (2) |
C3C | 0.055 (3) | 0.041 (3) | 0.054 (3) | 0.004 (3) | 0.014 (3) | 0.007 (2) |
C4C | 0.041 (3) | 0.041 (3) | 0.046 (3) | 0.004 (2) | 0.008 (2) | −0.009 (2) |
C5C | 0.056 (3) | 0.054 (3) | 0.040 (3) | 0.003 (3) | 0.008 (2) | −0.010 (3) |
C6C | 0.065 (3) | 0.046 (3) | 0.039 (3) | −0.002 (3) | 0.012 (3) | 0.002 (2) |
C1D | 0.049 (3) | 0.037 (3) | 0.054 (3) | 0.004 (3) | −0.005 (3) | 0.012 (2) |
C2D | 0.074 (4) | 0.105 (5) | 0.061 (4) | −0.012 (4) | 0.016 (3) | −0.015 (4) |
C3D | 0.082 (5) | 0.115 (6) | 0.057 (4) | −0.017 (4) | 0.002 (3) | −0.024 (4) |
C4D | 0.051 (4) | 0.062 (4) | 0.087 (4) | −0.007 (3) | 0.001 (3) | 0.014 (3) |
C5D | 0.068 (4) | 0.083 (4) | 0.074 (4) | −0.001 (4) | 0.027 (3) | 0.014 (4) |
C6D | 0.076 (4) | 0.074 (4) | 0.046 (3) | −0.008 (3) | 0.010 (3) | 0.002 (3) |
C1E | 0.043 (3) | 0.047 (3) | 0.028 (2) | 0.001 (2) | 0.006 (2) | 0.002 (2) |
C2E | 0.052 (3) | 0.039 (3) | 0.044 (3) | −0.001 (3) | 0.007 (2) | −0.006 (2) |
C3E | 0.061 (3) | 0.060 (3) | 0.030 (2) | −0.001 (3) | 0.005 (2) | −0.002 (2) |
C4E | 0.048 (3) | 0.040 (3) | 0.048 (3) | 0.006 (2) | 0.011 (2) | 0.011 (2) |
C5E | 0.059 (3) | 0.047 (3) | 0.043 (3) | 0.001 (3) | 0.003 (2) | 0.002 (3) |
C6E | 0.062 (3) | 0.044 (3) | 0.036 (3) | 0.009 (3) | 0.005 (2) | −0.002 (2) |
C1F | 0.057 (3) | 0.046 (3) | 0.040 (3) | 0.009 (3) | 0.014 (2) | 0.009 (2) |
C2F | 0.060 (3) | 0.063 (4) | 0.055 (3) | 0.009 (3) | 0.021 (3) | 0.002 (3) |
C3F | 0.053 (3) | 0.069 (4) | 0.061 (3) | 0.003 (3) | 0.012 (3) | 0.010 (3) |
C4F | 0.060 (3) | 0.060 (3) | 0.053 (3) | 0.007 (3) | 0.017 (3) | 0.016 (3) |
C5F | 0.062 (3) | 0.076 (4) | 0.059 (3) | 0.034 (3) | 0.028 (3) | 0.010 (3) |
C6F | 0.088 (4) | 0.050 (3) | 0.055 (3) | 0.017 (3) | 0.021 (3) | −0.004 (3) |
Cu1—N1A | 1.983 (4) | C7A—H7AA | 0.9700 |
Cu1—N2A | 1.998 (4) | C7A—H7AB | 0.9700 |
Cu1—N3A | 1.968 (4) | C8A—C9A | 1.378 (8) |
Cu1—O11 | 1.954 (3) | C9A—C10A | 1.393 (9) |
Cu1—O21 | 2.189 (4) | C9A—H9AA | 0.9300 |
Cu2—N1B | 1.981 (4) | C10A—C11A | 1.371 (9) |
Cu2—N2BA | 2.066 (11) | C10A—H10A | 0.9300 |
Cu2—N2BB | 1.980 (7) | C11A—C12A | 1.362 (7) |
Cu2—N3B | 1.985 (4) | C11A—H11A | 0.9300 |
Cu2—O12 | 2.244 (3) | C12A—H12A | 0.9300 |
Cu2—O22 | 1.929 (3) | C1B—C2B | 1.367 (8) |
Cl1—O13A | 1.312 (7) | C1B—H1BA | 0.9300 |
Cl1—O14A | 1.354 (6) | C2B—C3B | 1.370 (10) |
Cl1—O12A | 1.388 (6) | C2B—H2BA | 0.9300 |
Cl1—O11A | 1.449 (7) | C3B—C4B | 1.341 (9) |
Cl2—O23A | 1.388 (3) | C3B—H3BA | 0.9300 |
Cl2—O22B | 1.392 (3) | C4B—C5B | 1.377 (7) |
Cl2—O23B | 1.401 (3) | C4B—H4BA | 0.9300 |
Cl2—O24A | 1.401 (3) | C5B—C6B | 1.503 (8) |
Cl2—O24B | 1.408 (3) | C6B—H6B | 0.9737 |
Cl2—O21A | 1.410 (2) | C7B—C8B | 1.487 (7) |
Cl2—O22A | 1.411 (3) | C7B—H7B | 0.9576 |
P1—O12 | 1.459 (4) | C8B—C9B | 1.391 (7) |
P1—O11 | 1.474 (3) | C9B—C10B | 1.356 (8) |
P1—O14 | 1.590 (3) | C9B—H9BA | 0.9300 |
P1—O13 | 1.617 (3) | C11B—C10B | 1.374 (8) |
P2—O22 | 1.471 (3) | C11B—C12B | 1.387 (7) |
P2—O21 | 1.473 (4) | C11B—H11B | 0.9300 |
P2—O24 | 1.594 (4) | C12B—H12B | 0.9300 |
P2—O23 | 1.610 (3) | C10B—H10B | 0.9300 |
O13—C1C | 1.371 (5) | C1C—C6C | 1.381 (6) |
O14—C1D | 1.398 (6) | C1C—C2C | 1.387 (6) |
O23—C1E | 1.384 (5) | C2C—C3C | 1.384 (7) |
O24—C1F | 1.393 (6) | C2C—H2CA | 0.9300 |
O1C—N1C | 1.214 (5) | C3C—C4C | 1.382 (6) |
O2C—N1C | 1.222 (5) | C3C—H3CA | 0.9300 |
O1D—N1D | 1.215 (9) | C4C—C5C | 1.371 (7) |
O2D—N1D | 1.228 (9) | C5C—C6C | 1.378 (7) |
O1E—N1E | 1.214 (6) | C5C—H5CA | 0.9300 |
O2E—N1E | 1.208 (5) | C6C—H6CA | 0.9300 |
O1F—N1F | 1.215 (7) | C1D—C6D | 1.359 (7) |
O2F—N1F | 1.227 (7) | C1D—C2D | 1.361 (7) |
N1A—C5A | 1.339 (6) | C2D—C3D | 1.369 (8) |
N1A—C1A | 1.345 (6) | C2D—H2DA | 0.9300 |
N2A—C6A | 1.457 (6) | C3D—C4D | 1.344 (8) |
N2A—C7A | 1.458 (6) | C3D—H3DA | 0.9300 |
N2A—H2AB | 0.9100 | C4D—C5D | 1.376 (8) |
N3A—C12A | 1.340 (7) | C5D—C6D | 1.380 (8) |
N3A—C8A | 1.343 (6) | C5D—H5DA | 0.9300 |
N1B—C1B | 1.319 (7) | C6D—H6DA | 0.9300 |
N1B—C5B | 1.338 (6) | C1E—C2E | 1.371 (6) |
N2BB—C6B | 1.428 (8) | C1E—C6E | 1.391 (6) |
N2BB—C7B | 1.435 (9) | C2E—C3E | 1.370 (7) |
N2BB—H2BB | 0.9100 | C2E—H2EA | 0.9300 |
N2BA—C7B | 1.356 (11) | C3E—C4E | 1.368 (7) |
N2BA—C6B | 1.426 (12) | C3E—H3EA | 0.9300 |
N2BA—H2BC | 0.9100 | C4E—C5E | 1.380 (6) |
N3B—C8B | 1.334 (6) | C5E—C6E | 1.371 (7) |
N3B—C12B | 1.335 (6) | C5E—H5EA | 0.9300 |
N1C—C4C | 1.484 (6) | C6E—H6EA | 0.9300 |
N1D—C4D | 1.461 (8) | C1F—C6F | 1.369 (7) |
N1E—C4E | 1.477 (6) | C1F—C2F | 1.384 (7) |
N1F—C4F | 1.475 (7) | C2F—C3F | 1.378 (7) |
C1A—C2A | 1.374 (7) | C2F—H2FA | 0.9300 |
C1A—H1AA | 0.9300 | C3F—C4F | 1.362 (7) |
C2A—C3A | 1.370 (8) | C3F—H3FA | 0.9300 |
C2A—H2AA | 0.9300 | C4F—C5F | 1.365 (8) |
C3A—C4A | 1.377 (7) | C5F—C6F | 1.381 (8) |
C3A—H3AA | 0.9300 | C5F—H5FA | 0.9300 |
C4A—C5A | 1.377 (7) | C6F—H6FA | 0.9300 |
C4A—H4AA | 0.9300 | N1S—C1S | 1.09 (3) |
C5A—C6A | 1.496 (7) | C1S—C2S | 1.59 (3) |
C6A—H6AA | 0.9700 | C2S—H2SA | 0.9600 |
C6A—H6AB | 0.9700 | C2S—H2SB | 0.9600 |
C7A—C8A | 1.502 (8) | C2S—H2SC | 0.9600 |
O11—Cu1—N1A | 97.38 (15) | C9A—C8A—C7A | 123.5 (5) |
O11—Cu1—N2A | 166.81 (18) | C8A—C9A—C10A | 117.8 (6) |
O11—Cu1—N3A | 95.11 (15) | C8A—C9A—H9AA | 121.1 |
O11—Cu1—O21 | 95.13 (14) | C10A—C9A—H9AA | 121.1 |
N1A—Cu1—N2A | 82.48 (16) | C11A—C10A—C9A | 120.1 (6) |
N1A—Cu1—N3A | 161.26 (17) | C11A—C10A—H10A | 120.0 |
N1A—Cu1—O21 | 96.90 (14) | C9A—C10A—H10A | 120.0 |
N2A—Cu1—N3A | 82.18 (17) | C12A—C11A—C10A | 118.4 (6) |
N2A—Cu1—O21 | 97.99 (16) | C12A—C11A—H11A | 120.8 |
N3A—Cu1—O21 | 95.83 (15) | C10A—C11A—H11A | 120.8 |
O22—Cu2—N1B | 96.48 (16) | N3A—C12A—C11A | 123.0 (6) |
O22—Cu2—N2BA | 178.7 (3) | N3A—C12A—H12A | 118.5 |
O22—Cu2—N2BB | 159.4 (2) | C11A—C12A—H12A | 118.5 |
O22—Cu2—N3B | 95.85 (15) | N1B—C1B—C2B | 122.7 (6) |
O22—Cu2—O12 | 99.52 (14) | N1B—C1B—H1BA | 118.6 |
N1B—Cu2—N2BA | 84.7 (3) | C2B—C1B—H1BA | 118.6 |
N1B—Cu2—N2BB | 81.9 (2) | C1B—C2B—C3B | 118.6 (7) |
N1B—Cu2—N3B | 163.39 (17) | C1B—C2B—H2BA | 120.7 |
N1B—Cu2—O12 | 95.74 (16) | C3B—C2B—H2BA | 120.7 |
N2BA—Cu2—O12 | 79.8 (3) | C4B—C3B—C2B | 119.1 (6) |
N2BA—Cu2—N3B | 83.0 (3) | C4B—C3B—H3BA | 120.4 |
N2BB—Cu2—N3B | 82.7 (2) | C2B—C3B—H3BA | 120.4 |
N2BB—Cu2—O12 | 101.1 (2) | C3B—C4B—C5B | 119.9 (6) |
N3B—Cu2—O12 | 93.15 (14) | C3B—C4B—H4BA | 120.1 |
O13A—Cl1—O14A | 118.6 (5) | C5B—C4B—H4BA | 120.1 |
O13A—Cl1—O12A | 109.9 (4) | N1B—C5B—C4B | 121.2 (5) |
O14A—Cl1—O12A | 110.6 (4) | N1B—C5B—C6B | 115.4 (4) |
O13A—Cl1—O11A | 101.5 (5) | C4B—C5B—C6B | 123.4 (5) |
O14A—Cl1—O11A | 104.0 (4) | N2BA—C6B—C5B | 116.4 (6) |
O12A—Cl1—O11A | 111.7 (4) | N2BB—C6B—C5B | 109.9 (5) |
O22B—Cl2—O23B | 110.4 (3) | N2BA—C6B—H6B | 127.7 |
O23A—Cl2—O24A | 110.5 (2) | N2BB—C6B—H6B | 124.1 |
O22B—Cl2—O24B | 109.8 (3) | C5B—C6B—H6B | 116.0 |
O23B—Cl2—O24B | 109.2 (3) | N2BA—C7B—C8B | 114.4 (6) |
O23A—Cl2—O21A | 110.7 (2) | N2BB—C7B—C8B | 109.9 (5) |
O22B—Cl2—O21A | 110.2 (3) | N2BA—C7B—H7B | 129.5 |
O23B—Cl2—O21A | 109.0 (3) | N2BB—C7B—H7B | 122.7 |
O24A—Cl2—O21A | 108.5 (2) | C8B—C7B—H7B | 116.1 |
O24B—Cl2—O21A | 108.2 (2) | N3B—C8B—C9B | 119.9 (5) |
O23A—Cl2—O22A | 110.0 (2) | N3B—C8B—C7B | 117.4 (4) |
O24A—Cl2—O22A | 108.7 (2) | C9B—C8B—C7B | 122.7 (5) |
O21A—Cl2—O22A | 108.4 (2) | C10B—C9B—C8B | 119.8 (5) |
O12—P1—O11 | 121.5 (2) | C10B—C9B—H9BA | 120.1 |
O12—P1—O14 | 105.46 (19) | C8B—C9B—H9BA | 120.1 |
O11—P1—O14 | 110.0 (2) | C10B—C11B—C12B | 118.2 (5) |
O12—P1—O13 | 111.1 (2) | C10B—C11B—H11B | 120.9 |
O11—P1—O13 | 102.95 (19) | C12B—C11B—H11B | 120.9 |
O14—P1—O13 | 104.87 (19) | N3B—C12B—C11B | 121.2 (5) |
O22—P2—O21 | 121.0 (2) | N3B—C12B—H12B | 119.4 |
O22—P2—O24 | 110.5 (2) | C11B—C12B—H12B | 119.4 |
O21—P2—O24 | 104.96 (19) | C9B—C10B—C11B | 120.1 (5) |
O22—P2—O23 | 102.91 (18) | C9B—C10B—H10B | 120.0 |
O21—P2—O23 | 112.41 (19) | C11B—C10B—H10B | 120.0 |
O24—P2—O23 | 103.92 (18) | O13—C1C—C6C | 115.5 (4) |
P1—O11—Cu1 | 173.3 (2) | O13—C1C—C2C | 123.8 (4) |
P1—O12—Cu2 | 134.1 (2) | C6C—C1C—C2C | 120.8 (4) |
C1C—O13—P1 | 128.9 (3) | C3C—C2C—C1C | 119.2 (4) |
C1D—O14—P1 | 122.5 (3) | C3C—C2C—H2CA | 120.4 |
P2—O21—Cu1 | 135.5 (2) | C1C—C2C—H2CA | 120.4 |
P2—O22—Cu2 | 171.0 (2) | C4C—C3C—C2C | 118.8 (5) |
C1E—O23—P2 | 127.1 (3) | C4C—C3C—H3CA | 120.6 |
C1F—O24—P2 | 128.3 (3) | C2C—C3C—H3CA | 120.6 |
C5A—N1A—C1A | 118.8 (4) | C5C—C4C—C3C | 122.5 (5) |
C5A—N1A—Cu1 | 116.2 (3) | C5C—C4C—N1C | 118.4 (4) |
C1A—N1A—Cu1 | 124.9 (3) | C3C—C4C—N1C | 119.1 (4) |
C6A—N2A—C7A | 117.3 (4) | C4C—C5C—C6C | 118.4 (5) |
C6A—N2A—Cu1 | 112.0 (3) | C4C—C5C—H5CA | 120.8 |
C7A—N2A—Cu1 | 109.1 (3) | C6C—C5C—H5CA | 120.8 |
C6A—N2A—H2AB | 105.8 | C5C—C6C—C1C | 120.3 (5) |
C7A—N2A—H2AB | 105.8 | C5C—C6C—H6CA | 119.8 |
Cu1—N2A—H2AB | 105.8 | C1C—C6C—H6CA | 119.8 |
C12A—N3A—C8A | 118.5 (4) | C6D—C1D—C2D | 122.8 (5) |
C12A—N3A—Cu1 | 126.0 (4) | C6D—C1D—O14 | 120.4 (5) |
C8A—N3A—Cu1 | 115.3 (3) | C2D—C1D—O14 | 116.8 (5) |
C1B—N1B—C5B | 118.4 (5) | C1D—C2D—C3D | 119.2 (6) |
C1B—N1B—Cu2 | 127.4 (4) | C1D—C2D—H2DA | 120.4 |
C5B—N1B—Cu2 | 114.1 (3) | C3D—C2D—H2DA | 120.4 |
C6B—N2BB—C7B | 121.1 (6) | C4D—C3D—C2D | 119.0 (6) |
C6B—N2BB—Cu2 | 111.1 (5) | C4D—C3D—H3DA | 120.5 |
C7B—N2BB—Cu2 | 110.4 (5) | C2D—C3D—H3DA | 120.5 |
C6B—N2BB—H2BB | 104.1 | C3D—C4D—C5D | 122.0 (6) |
C7B—N2BB—H2BB | 104.1 | C3D—C4D—N1D | 120.3 (6) |
Cu2—N2BB—H2BB | 104.1 | C5D—C4D—N1D | 117.7 (6) |
C7B—N2BA—C6B | 127.2 (9) | C4D—C5D—C6D | 119.4 (6) |
C7B—N2BA—Cu2 | 109.3 (7) | C4D—C5D—H5DA | 120.3 |
C6B—N2BA—Cu2 | 106.6 (7) | C6D—C5D—H5DA | 120.3 |
C7B—N2BA—H2BC | 103.7 | C1D—C6D—C5D | 117.5 (5) |
C6B—N2BA—H2BC | 103.7 | C1D—C6D—H6DA | 121.2 |
Cu2—N2BA—H2BC | 103.7 | C5D—C6D—H6DA | 121.2 |
C8B—N3B—C12B | 120.7 (4) | C2E—C1E—O23 | 114.8 (4) |
C8B—N3B—Cu2 | 112.3 (3) | C2E—C1E—C6E | 121.6 (4) |
C12B—N3B—Cu2 | 126.8 (3) | O23—C1E—C6E | 123.6 (4) |
O1C—N1C—O2C | 124.9 (5) | C3E—C2E—C1E | 119.8 (5) |
O1C—N1C—C4C | 118.2 (4) | C3E—C2E—H2EA | 120.1 |
O2C—N1C—C4C | 116.9 (4) | C1E—C2E—H2EA | 120.1 |
O1D—N1D—O2D | 124.6 (7) | C4E—C3E—C2E | 118.7 (4) |
O1D—N1D—C4D | 117.2 (7) | C4E—C3E—H3EA | 120.6 |
O2D—N1D—C4D | 118.1 (7) | C2E—C3E—H3EA | 120.6 |
O2E—N1E—O1E | 123.9 (5) | C3E—C4E—C5E | 122.0 (5) |
O2E—N1E—C4E | 117.4 (5) | C3E—C4E—N1E | 119.2 (4) |
O1E—N1E—C4E | 118.8 (4) | C5E—C4E—N1E | 118.8 (4) |
O1F—N1F—O2F | 123.7 (5) | C6E—C5E—C4E | 119.5 (5) |
O1F—N1F—C4F | 118.0 (5) | C6E—C5E—H5EA | 120.2 |
O2F—N1F—C4F | 118.3 (5) | C4E—C5E—H5EA | 120.2 |
N1A—C1A—C2A | 122.1 (5) | C5E—C6E—C1E | 118.3 (4) |
N1A—C1A—H1AA | 118.9 | C5E—C6E—H6EA | 120.9 |
C2A—C1A—H1AA | 118.9 | C1E—C6E—H6EA | 120.9 |
C3A—C2A—C1A | 118.6 (5) | C6F—C1F—C2F | 121.2 (5) |
C3A—C2A—H2AA | 120.7 | C6F—C1F—O24 | 116.1 (5) |
C1A—C2A—H2AA | 120.7 | C2F—C1F—O24 | 122.7 (5) |
C2A—C3A—C4A | 120.0 (5) | C3F—C2F—C1F | 119.1 (5) |
C2A—C3A—H3AA | 120.0 | C3F—C2F—H2FA | 120.4 |
C4A—C3A—H3AA | 120.0 | C1F—C2F—H2FA | 120.4 |
C5A—C4A—C3A | 118.4 (5) | C4F—C3F—C2F | 119.2 (5) |
C5A—C4A—H4AA | 120.8 | C4F—C3F—H3FA | 120.4 |
C3A—C4A—H4AA | 120.8 | C2F—C3F—H3FA | 120.4 |
N1A—C5A—C4A | 122.1 (5) | C3F—C4F—C5F | 122.0 (5) |
N1A—C5A—C6A | 115.0 (4) | C3F—C4F—N1F | 120.0 (5) |
C4A—C5A—C6A | 123.0 (5) | C5F—C4F—N1F | 117.9 (5) |
N2A—C6A—C5A | 111.5 (4) | C4F—C5F—C6F | 119.4 (5) |
N2A—C6A—H6AA | 109.3 | C4F—C5F—H5FA | 120.3 |
C5A—C6A—H6AA | 109.3 | C6F—C5F—H5FA | 120.3 |
N2A—C6A—H6AB | 109.3 | C1F—C6F—C5F | 119.1 (5) |
C5A—C6A—H6AB | 109.3 | C1F—C6F—H6FA | 120.5 |
H6AA—C6A—H6AB | 108.0 | C5F—C6F—H6FA | 120.5 |
N2A—C7A—C8A | 109.6 (5) | N1S—C1S—C2S | 171 (3) |
N2A—C7A—H7AA | 109.8 | C1S—C2S—H2SA | 109.5 |
C8A—C7A—H7AA | 109.8 | C1S—C2S—H2SB | 109.5 |
N2A—C7A—H7AB | 109.8 | H2SA—C2S—H2SB | 109.5 |
C8A—C7A—H7AB | 109.8 | C1S—C2S—H2SC | 109.5 |
H7AA—C7A—H7AB | 108.2 | H2SA—C2S—H2SC | 109.5 |
N3A—C8A—C9A | 122.2 (5) | H2SB—C2S—H2SC | 109.5 |
N3A—C8A—C7A | 114.3 (4) | ||
O11—P1—O12—Cu2 | −42.9 (4) | N3B—Cu2—N2BB—C7B | −24.3 (5) |
O14—P1—O12—Cu2 | −168.7 (2) | N2BA—Cu2—N2BB—C7B | 65.4 (11) |
O13—P1—O12—Cu2 | 78.2 (3) | O12—Cu2—N2BB—C7B | 67.5 (5) |
O22—Cu2—O12—P1 | 19.7 (3) | N2BB—Cu2—N2BA—C7B | −72.9 (11) |
N2BB—Cu2—O12—P1 | −159.9 (3) | N1B—Cu2—N2BA—C7B | −154.0 (7) |
N1B—Cu2—O12—P1 | 117.3 (3) | N3B—Cu2—N2BA—C7B | 14.7 (7) |
N3B—Cu2—O12—P1 | −76.8 (3) | O12—Cu2—N2BA—C7B | 109.2 (7) |
N2BA—Cu2—O12—P1 | −159.1 (4) | N2BB—Cu2—N2BA—C6B | 67.8 (11) |
O12—P1—O13—C1C | 41.4 (5) | N1B—Cu2—N2BA—C6B | −13.3 (6) |
O14—P1—O13—C1C | −72.0 (4) | N3B—Cu2—N2BA—C6B | 155.5 (7) |
O12—P1—O14—C1D | 160.1 (4) | O12—Cu2—N2BA—C6B | −110.1 (6) |
O11—P1—O14—C1D | 27.6 (4) | N2BB—Cu2—N3B—C8B | 15.7 (4) |
O13—P1—O14—C1D | −82.5 (4) | N1B—Cu2—N3B—C8B | 37.2 (8) |
O22—P2—O21—Cu1 | −53.0 (4) | N2BA—Cu2—N3B—C8B | −5.8 (5) |
O23—P2—O21—Cu1 | 69.0 (3) | O12—Cu2—N3B—C8B | −85.1 (3) |
O11—Cu1—O21—P2 | 40.6 (3) | O22—Cu2—N3B—C12B | −9.6 (4) |
N3A—Cu1—O21—P2 | 136.3 (3) | N2BB—Cu2—N3B—C12B | −168.9 (5) |
N1A—Cu1—O21—P2 | −57.5 (3) | N1B—Cu2—N3B—C12B | −147.4 (6) |
N2A—Cu1—O21—P2 | −140.8 (3) | N2BA—Cu2—N3B—C12B | 169.7 (5) |
O21—P2—O23—C1E | 43.0 (4) | O12—Cu2—N3B—C12B | 90.3 (4) |
O24—P2—O23—C1E | −70.0 (4) | C7A—N2A—C6A—C5A | −145.8 (5) |
O22—P2—O24—C1F | 43.9 (4) | Cu1—N2A—C6A—C5A | −18.4 (6) |
O23—P2—O24—C1F | −65.9 (4) | N1A—C5A—C6A—N2A | 16.2 (7) |
O11—Cu1—N1A—C5A | 163.2 (3) | C4A—C5A—C6A—N2A | −164.2 (5) |
N3A—Cu1—N1A—C5A | 31.8 (7) | C6A—N2A—C7A—C8A | 161.9 (5) |
N2A—Cu1—N1A—C5A | −3.5 (4) | Cu1—N2A—C7A—C8A | 33.1 (5) |
O21—Cu1—N1A—C5A | −100.7 (3) | N2A—C7A—C8A—N3A | −24.8 (7) |
O11—Cu1—N1A—C1A | −22.2 (4) | N2A—C7A—C8A—C9A | 155.5 (5) |
N3A—Cu1—N1A—C1A | −153.7 (5) | C7B—N2BA—C6B—N2BB | 64.9 (12) |
O21—Cu1—N1A—C1A | 73.9 (4) | Cu2—N2BA—C6B—N2BB | −66.5 (10) |
O11—Cu1—N2A—C6A | −77.9 (8) | C7B—N2BA—C6B—C5B | 149.6 (9) |
N3A—Cu1—N2A—C6A | −156.9 (4) | Cu2—N2BA—C6B—C5B | 18.2 (9) |
N1A—Cu1—N2A—C6A | 12.3 (4) | C7B—N2BB—C6B—N2BA | −52.7 (11) |
O21—Cu1—N2A—C6A | 108.3 (4) | Cu2—N2BB—C6B—N2BA | 79.3 (11) |
O11—Cu1—N2A—C7A | 53.7 (8) | C7B—N2BB—C6B—C5B | −161.1 (6) |
N3A—Cu1—N2A—C7A | −25.2 (4) | Cu2—N2BB—C6B—C5B | −29.1 (7) |
N1A—Cu1—N2A—C7A | 144.0 (4) | N1B—C5B—C6B—N2BA | −14.7 (9) |
O21—Cu1—N2A—C7A | −120.1 (4) | C4B—C5B—C6B—N2BA | 164.5 (7) |
O11—Cu1—N3A—C12A | 29.3 (5) | N1B—C5B—C6B—N2BB | 17.8 (8) |
N1A—Cu1—N3A—C12A | 161.0 (5) | C4B—C5B—C6B—N2BB | −163.0 (6) |
N2A—Cu1—N3A—C12A | −163.7 (5) | C6B—N2BA—C7B—N2BB | −62.5 (12) |
O21—Cu1—N3A—C12A | −66.4 (5) | Cu2—N2BA—C7B—N2BB | 67.9 (10) |
O11—Cu1—N3A—C8A | −154.8 (4) | C6B—N2BA—C7B—C8B | −150.8 (9) |
N1A—Cu1—N3A—C8A | −23.1 (7) | Cu2—N2BA—C7B—C8B | −20.4 (9) |
N2A—Cu1—N3A—C8A | 12.2 (4) | C6B—N2BB—C7B—N2BA | 55.4 (11) |
O21—Cu1—N3A—C8A | 109.5 (4) | Cu2—N2BB—C7B—N2BA | −76.8 (11) |
O22—Cu2—N1B—C1B | 10.3 (6) | C6B—N2BB—C7B—C8B | 160.0 (6) |
N2BB—Cu2—N1B—C1B | 169.6 (7) | Cu2—N2BB—C7B—C8B | 27.7 (7) |
N3B—Cu2—N1B—C1B | 148.0 (7) | C12B—N3B—C8B—C9B | −0.5 (8) |
N2BA—Cu2—N1B—C1B | −169.2 (7) | Cu2—N3B—C8B—C7B | −3.9 (6) |
O12—Cu2—N1B—C1B | −90.0 (6) | N2BA—C7B—C8B—N3B | 17.2 (9) |
N2BB—Cu2—N1B—C5B | −14.9 (4) | N2BB—C7B—C8B—N3B | −16.0 (8) |
N3B—Cu2—N1B—C5B | −36.5 (9) | N2BA—C7B—C8B—C9B | −161.9 (7) |
N2BA—Cu2—N1B—C5B | 6.3 (5) | N2BB—C7B—C8B—C9B | 164.9 (6) |
O12—Cu2—N1B—C5B | 85.5 (4) | P1—O13—C1C—C6C | −165.6 (4) |
O22—Cu2—N2BB—C6B | 111.4 (7) | P1—O13—C1C—C2C | 13.7 (7) |
N1B—Cu2—N2BB—C6B | 24.6 (5) | P1—O14—C1D—C6D | 78.2 (6) |
N3B—Cu2—N2BB—C6B | −161.5 (5) | P1—O14—C1D—C2D | −104.5 (5) |
N2BA—Cu2—N2BB—C6B | −71.8 (11) | O1D—N1D—C4D—C3D | 11.1 (10) |
O12—Cu2—N2BB—C6B | −69.7 (5) | O2D—N1D—C4D—C3D | −170.0 (7) |
O22—Cu2—N2BB—C7B | −111.4 (7) | O1D—N1D—C4D—C5D | −169.8 (6) |
N1B—Cu2—N2BB—C7B | 161.8 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2A—H2AB···O14Ai | 0.91 | 2.28 | 3.134 (8) | 156 |
N2BB—H2BB···O22A | 0.91 | 2.10 | 2.934 (8) | 153 |
N2BA—H2BC···O12 | 0.91 | 2.31 | 2.769 (11) | 111 |
N2BA—H2BC···O11Aii | 0.91 | 2.50 | 3.208 (13) | 135 |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, −y+1, −z+1. |
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