Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805016685/lh6430sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805016685/lh6430Isup2.hkl |
CCDC reference: 274588
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- Disorder in solvent or counterion
- R factor = 0.019
- wR factor = 0.045
- Data-to-parameter ratio = 18.2
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00 PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given . ? PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max Not Given . ? PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given . ?
Alert level C PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C3A PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
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 27.47 From the CIF: _reflns_number_total 9022 Count of symmetry unique reflns 5066 Completeness (_total/calc) 178.09% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3956 Fraction of Friedel pairs measured 0.781 Are heavy atom types Z>Si present yes
5 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
[Cu4(C9H12N)4]·C4H8O | F(000) = 1792 |
Mr = 863.05 | Dx = 1.450 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 64686 reflections |
a = 9.4952 (2) Å | θ = 1.3–27.5° |
b = 13.2026 (3) Å | µ = 2.16 mm−1 |
c = 31.5269 (6) Å | T = 100 K |
V = 3952.25 (14) Å3 | Plate, pale yellow |
Z = 4 | 0.42 × 0.24 × 0.15 mm |
Bruker Nonius KappaCCD area-detector diffractometer | 9022 independent reflections |
Radiation source: rotating anode | 8758 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
ω and φ scans | θmax = 27.5°, θmin = 1.3° |
Absorption correction: multi-scan (MULABS; Blessing, 1995) | h = −12→12 |
Tmin = 0.59, Tmax = 0.72 | k = −17→17 |
53905 measured reflections | l = −40→40 |
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)] = 0.019 | H-atom parameters constrained |
wR(F2) = 0.045 | w = 1/[σ2(Fo2) + (0.0157P)2 + 1.2769P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
9022 reflections | Δρmax = 0.32 e Å−3 |
496 parameters | Δρmin = −0.26 e Å−3 |
10 restraints | Absolute structure: Flack (1983), with how many Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.013 (6) |
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 | 0.28994 (2) | 0.587106 (15) | 0.107245 (6) | 0.01566 (5) | |
Cu2 | 0.40458 (2) | 0.525604 (15) | 0.169425 (6) | 0.01602 (5) | |
Cu3 | 0.39195 (2) | 0.376070 (15) | 0.125651 (6) | 0.01588 (5) | |
Cu4 | 0.42917 (2) | 0.477468 (16) | 0.064348 (6) | 0.01647 (5) | |
N1 | 0.11604 (16) | 0.67766 (11) | 0.13174 (4) | 0.0196 (3) | |
C11 | 0.42577 (19) | 0.66803 (13) | 0.15006 (5) | 0.0171 (3) | |
C12 | 0.3348 (2) | 0.75135 (13) | 0.15761 (5) | 0.0183 (4) | |
C13 | 0.3791 (2) | 0.85166 (13) | 0.15204 (6) | 0.0229 (4) | |
H13 | 0.3148 | 0.9056 | 0.1569 | 0.027* | |
C14 | 0.5163 (2) | 0.87302 (15) | 0.13945 (6) | 0.0253 (4) | |
H14 | 0.5465 | 0.9412 | 0.1361 | 0.030* | |
C15 | 0.6084 (2) | 0.79387 (13) | 0.13185 (5) | 0.0218 (4) | |
H15 | 0.7024 | 0.8075 | 0.1233 | 0.026* | |
C16 | 0.5630 (2) | 0.69347 (13) | 0.13675 (5) | 0.0194 (4) | |
H16 | 0.6275 | 0.6403 | 0.1308 | 0.023* | |
C17 | 0.1829 (2) | 0.72889 (14) | 0.16844 (6) | 0.0208 (4) | |
H17A | 0.1782 | 0.6847 | 0.1938 | 0.025* | |
H17B | 0.1324 | 0.7927 | 0.1749 | 0.025* | |
C18 | −0.0125 (2) | 0.62431 (16) | 0.14439 (6) | 0.0271 (4) | |
H18A | −0.0831 | 0.6736 | 0.1538 | 0.041* | |
H18B | 0.0089 | 0.5776 | 0.1677 | 0.041* | |
H18C | −0.0494 | 0.5861 | 0.1202 | 0.041* | |
C19 | 0.0817 (2) | 0.75141 (15) | 0.09822 (6) | 0.0276 (4) | |
H19A | 0.0122 | 0.7999 | 0.1090 | 0.041* | |
H19B | 0.0427 | 0.7157 | 0.0736 | 0.041* | |
H19C | 0.1673 | 0.7876 | 0.0898 | 0.041* | |
N2 | 0.55593 (17) | 0.48499 (12) | 0.21869 (5) | 0.0228 (3) | |
C21 | 0.3064 (2) | 0.38765 (13) | 0.18354 (5) | 0.0187 (4) | |
C22 | 0.3756 (2) | 0.35395 (13) | 0.22075 (6) | 0.0222 (4) | |
C23 | 0.3022 (3) | 0.30931 (15) | 0.25429 (6) | 0.0325 (5) | |
H23 | 0.3516 | 0.2873 | 0.2788 | 0.039* | |
C24 | 0.1572 (3) | 0.29690 (16) | 0.25195 (7) | 0.0392 (6) | |
H24 | 0.1079 | 0.2651 | 0.2745 | 0.047* | |
C25 | 0.0847 (3) | 0.33089 (15) | 0.21664 (7) | 0.0330 (5) | |
H25 | −0.0147 | 0.3234 | 0.2151 | 0.040* | |
C26 | 0.1582 (2) | 0.37614 (14) | 0.18335 (6) | 0.0231 (4) | |
H26 | 0.1066 | 0.4002 | 0.1596 | 0.028* | |
C27 | 0.5308 (2) | 0.37440 (15) | 0.22396 (6) | 0.0263 (4) | |
H27A | 0.5662 | 0.3518 | 0.2519 | 0.032* | |
H27B | 0.5816 | 0.3364 | 0.2017 | 0.032* | |
C28 | 0.5147 (2) | 0.54013 (15) | 0.25737 (6) | 0.0290 (4) | |
H28A | 0.5771 | 0.5207 | 0.2808 | 0.044* | |
H28B | 0.4172 | 0.5232 | 0.2647 | 0.044* | |
H28C | 0.5225 | 0.6132 | 0.2524 | 0.044* | |
C29 | 0.7044 (2) | 0.50520 (18) | 0.20930 (7) | 0.0345 (5) | |
H29A | 0.7189 | 0.5784 | 0.2064 | 0.052* | |
H29B | 0.7305 | 0.4714 | 0.1827 | 0.052* | |
H29C | 0.7632 | 0.4793 | 0.2324 | 0.052* | |
N3 | 0.32555 (16) | 0.23014 (11) | 0.09918 (5) | 0.0190 (3) | |
C31 | 0.55948 (19) | 0.36642 (13) | 0.08094 (5) | 0.0173 (3) | |
C32 | 0.54890 (19) | 0.26678 (13) | 0.06458 (6) | 0.0194 (3) | |
C33 | 0.6664 (2) | 0.20613 (15) | 0.05785 (7) | 0.0294 (4) | |
H33 | 0.6553 | 0.1406 | 0.0458 | 0.035* | |
C34 | 0.7996 (2) | 0.24052 (15) | 0.06858 (8) | 0.0327 (5) | |
H34 | 0.8801 | 0.1997 | 0.0634 | 0.039* | |
C35 | 0.8140 (2) | 0.33536 (15) | 0.08704 (7) | 0.0275 (4) | |
H35 | 0.9042 | 0.3583 | 0.0958 | 0.033* | |
C36 | 0.69692 (19) | 0.39658 (13) | 0.09266 (6) | 0.0211 (4) | |
H36 | 0.7096 | 0.4617 | 0.1049 | 0.025* | |
C37 | 0.4016 (2) | 0.22542 (13) | 0.05824 (6) | 0.0212 (4) | |
H37A | 0.3513 | 0.2661 | 0.0366 | 0.025* | |
H37B | 0.4064 | 0.1545 | 0.0482 | 0.025* | |
C38 | 0.1735 (2) | 0.21558 (15) | 0.09272 (7) | 0.0262 (4) | |
H38A | 0.1393 | 0.2645 | 0.0717 | 0.039* | |
H38B | 0.1240 | 0.2259 | 0.1196 | 0.039* | |
H38C | 0.1560 | 0.1466 | 0.0825 | 0.039* | |
C39 | 0.3772 (2) | 0.15172 (14) | 0.12860 (7) | 0.0304 (4) | |
H39A | 0.3590 | 0.0845 | 0.1166 | 0.046* | |
H39B | 0.3283 | 0.1581 | 0.1558 | 0.046* | |
H39C | 0.4787 | 0.1604 | 0.1329 | 0.046* | |
N4 | 0.52110 (18) | 0.57058 (12) | 0.01466 (5) | 0.0232 (3) | |
C41 | 0.23877 (19) | 0.54481 (13) | 0.04798 (5) | 0.0177 (3) | |
C42 | 0.2684 (2) | 0.60157 (13) | 0.01087 (5) | 0.0211 (4) | |
C43 | 0.1723 (2) | 0.60661 (15) | −0.02269 (6) | 0.0290 (5) | |
H43 | 0.1956 | 0.6444 | −0.0474 | 0.035* | |
C44 | 0.0436 (2) | 0.55723 (16) | −0.02046 (6) | 0.0307 (5) | |
H44 | −0.0228 | 0.5636 | −0.0428 | 0.037* | |
C45 | 0.0128 (2) | 0.49849 (15) | 0.01478 (6) | 0.0261 (4) | |
H45 | −0.0736 | 0.4624 | 0.0163 | 0.031* | |
C46 | 0.1089 (2) | 0.49271 (13) | 0.04783 (5) | 0.0202 (3) | |
H46 | 0.0862 | 0.4516 | 0.0716 | 0.024* | |
C47 | 0.4116 (2) | 0.64934 (13) | 0.00797 (6) | 0.0236 (4) | |
H47A | 0.4240 | 0.6809 | −0.0203 | 0.028* | |
H47B | 0.4209 | 0.7029 | 0.0298 | 0.028* | |
C48 | 0.5338 (3) | 0.50398 (15) | −0.02261 (6) | 0.0334 (5) | |
H48A | 0.5678 | 0.5434 | −0.0469 | 0.050* | |
H48B | 0.4415 | 0.4749 | −0.0293 | 0.050* | |
H48C | 0.6005 | 0.4493 | −0.0164 | 0.050* | |
C49 | 0.6581 (2) | 0.61647 (16) | 0.02410 (7) | 0.0310 (4) | |
H49A | 0.7276 | 0.5630 | 0.0292 | 0.046* | |
H49B | 0.6500 | 0.6592 | 0.0494 | 0.046* | |
H49C | 0.6884 | 0.6579 | 0.0000 | 0.046* | |
O1 | 1.0117 (3) | 0.0009 (2) | 0.15323 (8) | 0.0667 (10) | 0.731 (4) |
C1 | 0.8718 (6) | 0.0209 (4) | 0.14329 (15) | 0.0596 (13) | 0.731 (4) |
H1A | 0.8136 | −0.0406 | 0.1472 | 0.072* | 0.731 (4) |
H1B | 0.8632 | 0.0435 | 0.1135 | 0.072* | 0.731 (4) |
C2 | 0.8251 (6) | 0.1028 (5) | 0.17286 (17) | 0.0575 (15) | 0.731 (4) |
H2A | 0.7219 | 0.1013 | 0.1773 | 0.069* | 0.731 (4) |
H2B | 0.8531 | 0.1706 | 0.1624 | 0.069* | 0.731 (4) |
C3 | 0.9044 (6) | 0.0746 (4) | 0.21313 (12) | 0.0439 (12) | 0.731 (4) |
H3A | 0.9251 | 0.1350 | 0.2306 | 0.053* | 0.731 (4) |
H3B | 0.8510 | 0.0250 | 0.2303 | 0.053* | 0.731 (4) |
C4 | 1.0382 (5) | 0.0282 (5) | 0.19534 (16) | 0.0443 (11) | 0.731 (4) |
H4A | 1.1163 | 0.0778 | 0.1967 | 0.053* | 0.731 (4) |
H4B | 1.0651 | −0.0322 | 0.2121 | 0.053* | 0.731 (4) |
O1A | 0.8268 (6) | 0.1512 (4) | 0.21913 (17) | 0.0357 (17) | 0.269 (4) |
C1A | 0.9193 (12) | 0.0746 (7) | 0.2306 (2) | 0.042 (3) | 0.269 (4) |
H1C | 0.8681 | 0.0192 | 0.2452 | 0.050* | 0.269 (4) |
H1D | 0.9925 | 0.1011 | 0.2500 | 0.050* | 0.269 (4) |
C2A | 0.9850 (12) | 0.0365 (11) | 0.1906 (4) | 0.056 (5) | 0.269 (4) |
H2C | 1.0148 | −0.0351 | 0.1933 | 0.068* | 0.269 (4) |
H2D | 1.0669 | 0.0783 | 0.1822 | 0.068* | 0.269 (4) |
C3A | 0.8636 (15) | 0.0479 (10) | 0.1594 (3) | 0.071 (5) | 0.269 (4) |
H3C | 0.8980 | 0.0581 | 0.1301 | 0.085* | 0.269 (4) |
H3D | 0.8003 | −0.0117 | 0.1601 | 0.085* | 0.269 (4) |
C4A | 0.7907 (12) | 0.1419 (9) | 0.1763 (3) | 0.055 (4) | 0.269 (4) |
H4C | 0.8221 | 0.2025 | 0.1604 | 0.066* | 0.269 (4) |
H4D | 0.6874 | 0.1354 | 0.1732 | 0.066* | 0.269 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.01595 (10) | 0.01791 (10) | 0.01310 (9) | 0.00185 (8) | −0.00055 (8) | −0.00092 (8) |
Cu2 | 0.01798 (10) | 0.01477 (9) | 0.01531 (9) | −0.00092 (9) | −0.00183 (8) | 0.00183 (7) |
Cu3 | 0.01694 (10) | 0.01605 (9) | 0.01464 (9) | −0.00137 (8) | 0.00076 (8) | 0.00059 (8) |
Cu4 | 0.01718 (10) | 0.01531 (9) | 0.01694 (9) | 0.00234 (8) | 0.00292 (8) | 0.00220 (8) |
N1 | 0.0177 (7) | 0.0219 (7) | 0.0192 (7) | 0.0025 (6) | −0.0006 (6) | 0.0005 (6) |
C11 | 0.0207 (9) | 0.0167 (8) | 0.0140 (7) | −0.0009 (7) | −0.0027 (7) | −0.0010 (6) |
C12 | 0.0222 (9) | 0.0187 (8) | 0.0139 (8) | −0.0008 (7) | 0.0007 (7) | −0.0008 (6) |
C13 | 0.0307 (10) | 0.0172 (8) | 0.0208 (8) | 0.0032 (8) | −0.0005 (8) | −0.0024 (6) |
C14 | 0.0344 (11) | 0.0172 (8) | 0.0243 (9) | −0.0051 (8) | −0.0037 (8) | 0.0008 (7) |
C15 | 0.0232 (9) | 0.0243 (9) | 0.0180 (8) | −0.0053 (8) | −0.0002 (8) | 0.0013 (7) |
C16 | 0.0220 (9) | 0.0200 (8) | 0.0163 (8) | 0.0006 (7) | −0.0023 (7) | −0.0014 (6) |
C17 | 0.0236 (10) | 0.0220 (9) | 0.0168 (8) | 0.0024 (7) | 0.0037 (7) | −0.0022 (7) |
C18 | 0.0169 (9) | 0.0328 (10) | 0.0316 (10) | 0.0002 (8) | 0.0047 (8) | −0.0047 (8) |
C19 | 0.0275 (11) | 0.0286 (10) | 0.0267 (9) | 0.0111 (8) | −0.0036 (8) | 0.0035 (7) |
N2 | 0.0243 (8) | 0.0241 (8) | 0.0202 (7) | −0.0003 (7) | −0.0060 (6) | −0.0001 (6) |
C21 | 0.0243 (9) | 0.0141 (8) | 0.0177 (8) | −0.0010 (7) | 0.0023 (7) | 0.0018 (6) |
C22 | 0.0362 (11) | 0.0132 (8) | 0.0173 (8) | 0.0006 (7) | −0.0009 (8) | −0.0001 (6) |
C23 | 0.0616 (15) | 0.0192 (9) | 0.0167 (9) | −0.0040 (10) | 0.0030 (9) | 0.0046 (7) |
C24 | 0.0629 (17) | 0.0256 (10) | 0.0289 (11) | −0.0103 (11) | 0.0218 (11) | 0.0017 (8) |
C25 | 0.0340 (12) | 0.0255 (10) | 0.0396 (11) | −0.0075 (9) | 0.0170 (10) | −0.0052 (8) |
C26 | 0.0268 (10) | 0.0183 (8) | 0.0243 (9) | −0.0026 (8) | 0.0055 (7) | −0.0013 (7) |
C27 | 0.0337 (11) | 0.0220 (9) | 0.0232 (9) | 0.0059 (8) | −0.0108 (8) | 0.0009 (7) |
C28 | 0.0401 (12) | 0.0258 (10) | 0.0212 (9) | −0.0034 (9) | −0.0066 (8) | −0.0019 (7) |
C29 | 0.0248 (10) | 0.0439 (13) | 0.0347 (10) | −0.0001 (10) | −0.0101 (9) | 0.0002 (9) |
N3 | 0.0143 (7) | 0.0168 (7) | 0.0258 (8) | −0.0016 (6) | −0.0010 (6) | 0.0005 (6) |
C31 | 0.0172 (8) | 0.0167 (8) | 0.0179 (8) | 0.0013 (7) | 0.0034 (6) | 0.0015 (6) |
C32 | 0.0169 (9) | 0.0182 (8) | 0.0229 (8) | 0.0002 (7) | 0.0019 (7) | −0.0016 (7) |
C33 | 0.0234 (10) | 0.0192 (9) | 0.0455 (12) | 0.0029 (8) | 0.0039 (9) | −0.0055 (8) |
C34 | 0.0168 (10) | 0.0247 (10) | 0.0567 (14) | 0.0047 (8) | 0.0049 (10) | −0.0023 (9) |
C35 | 0.0154 (9) | 0.0260 (10) | 0.0410 (11) | −0.0024 (8) | −0.0021 (8) | 0.0053 (8) |
C36 | 0.0202 (9) | 0.0181 (9) | 0.0250 (9) | −0.0017 (7) | 0.0026 (7) | 0.0008 (7) |
C37 | 0.0177 (9) | 0.0198 (8) | 0.0260 (9) | 0.0008 (7) | −0.0002 (8) | −0.0074 (7) |
C38 | 0.0167 (9) | 0.0243 (9) | 0.0377 (11) | −0.0047 (7) | −0.0013 (8) | −0.0071 (8) |
C39 | 0.0275 (11) | 0.0204 (9) | 0.0434 (12) | −0.0013 (8) | −0.0054 (9) | 0.0113 (8) |
N4 | 0.0279 (9) | 0.0177 (8) | 0.0240 (8) | 0.0014 (7) | 0.0098 (7) | 0.0022 (6) |
C41 | 0.0225 (9) | 0.0169 (8) | 0.0136 (7) | 0.0026 (7) | 0.0005 (6) | −0.0010 (6) |
C42 | 0.0319 (10) | 0.0157 (8) | 0.0159 (8) | 0.0041 (7) | 0.0005 (7) | −0.0004 (6) |
C43 | 0.0463 (13) | 0.0237 (10) | 0.0171 (8) | 0.0085 (9) | −0.0037 (8) | 0.0027 (7) |
C44 | 0.0353 (12) | 0.0321 (11) | 0.0246 (9) | 0.0115 (9) | −0.0140 (9) | −0.0062 (8) |
C45 | 0.0220 (9) | 0.0278 (10) | 0.0286 (9) | 0.0044 (8) | −0.0056 (8) | −0.0093 (8) |
C46 | 0.0197 (9) | 0.0223 (8) | 0.0185 (7) | 0.0035 (7) | −0.0003 (7) | −0.0020 (6) |
C47 | 0.0327 (11) | 0.0163 (8) | 0.0217 (8) | 0.0018 (8) | 0.0054 (8) | 0.0057 (6) |
C48 | 0.0481 (13) | 0.0248 (10) | 0.0273 (10) | 0.0008 (9) | 0.0159 (9) | −0.0012 (8) |
C49 | 0.0267 (10) | 0.0289 (10) | 0.0373 (11) | −0.0032 (8) | 0.0120 (9) | 0.0047 (9) |
O1 | 0.074 (2) | 0.082 (2) | 0.0442 (15) | 0.0323 (17) | −0.0009 (13) | −0.0143 (14) |
C1 | 0.064 (3) | 0.059 (3) | 0.056 (3) | −0.018 (2) | −0.023 (2) | −0.006 (2) |
C2 | 0.036 (3) | 0.075 (4) | 0.061 (3) | 0.019 (2) | 0.010 (2) | 0.023 (3) |
C3 | 0.061 (3) | 0.0336 (19) | 0.037 (2) | −0.0060 (19) | 0.016 (2) | −0.0011 (19) |
C4 | 0.036 (3) | 0.052 (3) | 0.045 (2) | −0.002 (2) | −0.0030 (19) | 0.0038 (19) |
O1A | 0.037 (3) | 0.030 (3) | 0.040 (3) | 0.003 (2) | 0.001 (3) | 0.003 (2) |
C1A | 0.054 (7) | 0.029 (5) | 0.042 (7) | 0.005 (5) | 0.005 (6) | −0.005 (6) |
C2A | 0.050 (10) | 0.055 (7) | 0.064 (9) | 0.013 (8) | 0.013 (8) | 0.021 (6) |
C3A | 0.115 (14) | 0.057 (9) | 0.042 (8) | 0.026 (9) | −0.031 (8) | −0.012 (6) |
C4A | 0.028 (7) | 0.086 (12) | 0.051 (7) | 0.001 (7) | −0.010 (5) | 0.006 (7) |
Cu1—C41 | 2.0096 (17) | C32—C33 | 1.390 (3) |
Cu1—C11 | 2.1510 (17) | C32—C37 | 1.514 (3) |
Cu1—N1 | 2.1800 (15) | C33—C34 | 1.386 (3) |
Cu1—Cu4 | 2.3816 (3) | C33—H33 | 0.9500 |
Cu1—Cu2 | 2.3848 (3) | C34—C35 | 1.388 (3) |
Cu1—Cu3 | 3.0063 (3) | C34—H34 | 0.9500 |
Cu2—C11 | 1.9872 (17) | C35—C36 | 1.386 (3) |
Cu2—C21 | 2.0938 (17) | C35—H35 | 0.9500 |
Cu2—N2 | 2.1830 (15) | C36—H36 | 0.9500 |
Cu2—Cu3 | 2.4117 (3) | C37—H37A | 0.9900 |
Cu3—C21 | 2.0033 (17) | C37—H37B | 0.9900 |
Cu3—C31 | 2.1292 (17) | C38—H38A | 0.9800 |
Cu3—N3 | 2.1922 (15) | C38—H38B | 0.9800 |
Cu3—Cu4 | 2.3775 (3) | C38—H38C | 0.9800 |
Cu4—C31 | 1.9885 (17) | C39—H39A | 0.9800 |
Cu4—C41 | 2.0796 (18) | C39—H39B | 0.9800 |
Cu4—N4 | 2.1741 (15) | C39—H39C | 0.9800 |
N1—C18 | 1.465 (2) | N4—C49 | 1.466 (3) |
N1—C19 | 1.473 (2) | N4—C48 | 1.473 (2) |
N1—C17 | 1.483 (2) | N4—C47 | 1.486 (2) |
C11—C16 | 1.410 (3) | C41—C46 | 1.412 (3) |
C11—C12 | 1.419 (2) | C41—C42 | 1.417 (2) |
C12—C13 | 1.401 (3) | C42—C43 | 1.399 (3) |
C12—C17 | 1.512 (3) | C42—C47 | 1.502 (3) |
C13—C14 | 1.391 (3) | C43—C44 | 1.387 (3) |
C13—H13 | 0.9500 | C43—H43 | 0.9500 |
C14—C15 | 1.383 (3) | C44—C45 | 1.386 (3) |
C14—H14 | 0.9500 | C44—H44 | 0.9500 |
C15—C16 | 1.402 (2) | C45—C46 | 1.387 (3) |
C15—H15 | 0.9500 | C45—H45 | 0.9500 |
C16—H16 | 0.9500 | C46—H46 | 0.9500 |
C17—H17A | 0.9900 | C47—H47A | 0.9900 |
C17—H17B | 0.9900 | C47—H47B | 0.9900 |
C18—H18A | 0.9800 | C48—H48A | 0.9800 |
C18—H18B | 0.9800 | C48—H48B | 0.9800 |
C18—H18C | 0.9800 | C48—H48C | 0.9800 |
C19—H19A | 0.9800 | C49—H49A | 0.9800 |
C19—H19B | 0.9800 | C49—H49B | 0.9800 |
C19—H19C | 0.9800 | C49—H49C | 0.9800 |
N2—C29 | 1.465 (3) | O1—C1 | 1.390 (6) |
N2—C28 | 1.473 (2) | O1—C4 | 1.398 (5) |
N2—C27 | 1.489 (2) | C1—C2 | 1.495 (7) |
C21—C26 | 1.416 (3) | C1—H1A | 0.9900 |
C21—C22 | 1.416 (2) | C1—H1B | 0.9900 |
C22—C23 | 1.397 (3) | C2—C3 | 1.523 (6) |
C22—C27 | 1.501 (3) | C2—H2A | 0.9900 |
C23—C24 | 1.388 (4) | C2—H2B | 0.9900 |
C23—H23 | 0.9500 | C3—C4 | 1.517 (6) |
C24—C25 | 1.384 (3) | C3—H3A | 0.9900 |
C24—H24 | 0.9500 | C3—H3B | 0.9900 |
C25—C26 | 1.394 (3) | C4—H4A | 0.9900 |
C25—H25 | 0.9500 | C4—H4B | 0.9900 |
C26—H26 | 0.9500 | O1A—C1A | 1.389 (6) |
C27—H27A | 0.9900 | O1A—C4A | 1.398 (5) |
C27—H27B | 0.9900 | C1A—C2A | 1.494 (7) |
C28—H28A | 0.9800 | C1A—H1C | 0.9900 |
C28—H28B | 0.9800 | C1A—H1D | 0.9900 |
C28—H28C | 0.9800 | C2A—C3A | 1.523 (6) |
C29—H29A | 0.9800 | C2A—H2C | 0.9900 |
C29—H29B | 0.9800 | C2A—H2D | 0.9900 |
C29—H29C | 0.9800 | C3A—C4A | 1.518 (6) |
N3—C38 | 1.470 (2) | C3A—H3C | 0.9900 |
N3—C39 | 1.474 (2) | C3A—H3D | 0.9900 |
N3—C37 | 1.480 (2) | C4A—H4C | 0.9900 |
C31—C36 | 1.413 (3) | C4A—H4D | 0.9900 |
C31—C32 | 1.417 (2) | ||
C41—Cu1—C11 | 150.04 (7) | C38—N3—C39 | 108.78 (15) |
C41—Cu1—N1 | 107.38 (6) | C38—N3—C37 | 110.66 (14) |
C11—Cu1—N1 | 87.68 (6) | C39—N3—C37 | 110.89 (15) |
C41—Cu1—Cu4 | 55.76 (5) | C38—N3—Cu3 | 116.74 (11) |
C11—Cu1—Cu4 | 108.99 (5) | C39—N3—Cu3 | 106.39 (11) |
N1—Cu1—Cu4 | 162.74 (4) | C37—N3—Cu3 | 103.21 (10) |
C41—Cu1—Cu2 | 141.26 (5) | C36—C31—C32 | 114.97 (16) |
C11—Cu1—Cu2 | 51.65 (4) | C36—C31—Cu4 | 115.83 (12) |
N1—Cu1—Cu2 | 103.96 (4) | C32—C31—Cu4 | 123.00 (13) |
Cu4—Cu1—Cu2 | 90.372 (10) | C36—C31—Cu3 | 119.99 (12) |
C41—Cu1—Cu3 | 89.99 (5) | C32—C31—Cu3 | 104.10 (12) |
C11—Cu1—Cu3 | 98.40 (5) | Cu4—C31—Cu3 | 70.44 (6) |
N1—Cu1—Cu3 | 133.15 (4) | C33—C32—C31 | 122.27 (17) |
Cu4—Cu1—Cu3 | 50.763 (7) | C33—C32—C37 | 120.89 (16) |
Cu2—Cu1—Cu3 | 51.589 (7) | C31—C32—C37 | 116.64 (15) |
C11—Cu2—C21 | 158.98 (7) | C34—C33—C32 | 120.44 (18) |
C11—Cu2—N2 | 112.61 (7) | C34—C33—H33 | 119.8 |
C21—Cu2—N2 | 85.88 (6) | C32—C33—H33 | 119.8 |
C11—Cu2—Cu1 | 58.09 (5) | C33—C34—C35 | 119.22 (18) |
C21—Cu2—Cu1 | 105.53 (5) | C33—C34—H34 | 120.4 |
N2—Cu2—Cu1 | 165.70 (4) | C35—C34—H34 | 120.4 |
C11—Cu2—Cu3 | 127.14 (5) | C36—C35—C34 | 120.04 (18) |
C21—Cu2—Cu3 | 52.22 (5) | C36—C35—H35 | 120.0 |
N2—Cu2—Cu3 | 103.82 (4) | C34—C35—H35 | 120.0 |
Cu1—Cu2—Cu3 | 77.622 (9) | C35—C36—C31 | 122.89 (16) |
C21—Cu3—C31 | 155.57 (7) | C35—C36—H36 | 118.6 |
C21—Cu3—N3 | 107.29 (6) | C31—C36—H36 | 118.6 |
C31—Cu3—N3 | 84.85 (6) | N3—C37—C32 | 108.69 (14) |
C21—Cu3—Cu4 | 139.27 (5) | N3—C37—H37A | 110.0 |
C31—Cu3—Cu4 | 52.01 (5) | C32—C37—H37A | 110.0 |
N3—Cu3—Cu4 | 103.19 (4) | N3—C37—H37B | 110.0 |
C21—Cu3—Cu2 | 55.70 (5) | C32—C37—H37B | 110.0 |
C31—Cu3—Cu2 | 112.99 (5) | H37A—C37—H37B | 108.3 |
N3—Cu3—Cu2 | 162.09 (4) | N3—C38—H38A | 109.5 |
Cu4—Cu3—Cu2 | 89.820 (10) | N3—C38—H38B | 109.5 |
C21—Cu3—Cu1 | 88.54 (5) | H38A—C38—H38B | 109.5 |
C31—Cu3—Cu1 | 99.69 (5) | N3—C38—H38C | 109.5 |
N3—Cu3—Cu1 | 130.42 (4) | H38A—C38—H38C | 109.5 |
Cu4—Cu3—Cu1 | 50.885 (7) | H38B—C38—H38C | 109.5 |
Cu2—Cu3—Cu1 | 50.789 (7) | N3—C39—H39A | 109.5 |
C31—Cu4—C41 | 157.13 (7) | N3—C39—H39B | 109.5 |
C31—Cu4—N4 | 110.89 (7) | H39A—C39—H39B | 109.5 |
C41—Cu4—N4 | 85.90 (7) | N3—C39—H39C | 109.5 |
C31—Cu4—Cu3 | 57.55 (5) | H39A—C39—H39C | 109.5 |
C41—Cu4—Cu3 | 108.25 (5) | H39B—C39—H39C | 109.5 |
N4—Cu4—Cu3 | 164.53 (5) | C49—N4—C48 | 109.64 (16) |
C31—Cu4—Cu1 | 130.10 (5) | C49—N4—C47 | 111.15 (15) |
C41—Cu4—Cu1 | 53.02 (5) | C48—N4—C47 | 111.21 (16) |
N4—Cu4—Cu1 | 106.76 (4) | C49—N4—Cu4 | 116.35 (12) |
Cu3—Cu4—Cu1 | 78.352 (9) | C48—N4—Cu4 | 105.68 (11) |
C18—N1—C19 | 109.18 (16) | C47—N4—Cu4 | 102.54 (10) |
C18—N1—C17 | 111.33 (14) | C46—C41—C42 | 115.34 (16) |
C19—N1—C17 | 110.66 (15) | C46—C41—Cu1 | 110.47 (12) |
C18—N1—Cu1 | 117.65 (12) | C42—C41—Cu1 | 124.92 (13) |
C19—N1—Cu1 | 106.02 (11) | C46—C41—Cu4 | 123.48 (12) |
C17—N1—Cu1 | 101.68 (11) | C42—C41—Cu4 | 104.97 (13) |
C16—C11—C12 | 115.34 (16) | Cu1—C41—Cu4 | 71.21 (6) |
C16—C11—Cu2 | 114.24 (13) | C43—C42—C41 | 121.35 (18) |
C12—C11—Cu2 | 128.35 (13) | C43—C42—C47 | 121.63 (16) |
C16—C11—Cu1 | 119.07 (12) | C41—C42—C47 | 116.87 (16) |
C12—C11—Cu1 | 97.20 (12) | C44—C43—C42 | 120.93 (18) |
Cu2—C11—Cu1 | 70.25 (5) | C44—C43—H43 | 119.5 |
C13—C12—C11 | 121.96 (17) | C42—C43—H43 | 119.5 |
C13—C12—C17 | 120.03 (17) | C45—C44—C43 | 119.28 (18) |
C11—C12—C17 | 117.82 (16) | C45—C44—H44 | 120.4 |
C14—C13—C12 | 120.59 (18) | C43—C44—H44 | 120.4 |
C14—C13—H13 | 119.7 | C44—C45—C46 | 119.64 (19) |
C12—C13—H13 | 119.7 | C44—C45—H45 | 120.2 |
C15—C14—C13 | 119.22 (18) | C46—C45—H45 | 120.2 |
C15—C14—H14 | 120.4 | C45—C46—C41 | 123.37 (17) |
C13—C14—H14 | 120.4 | C45—C46—H46 | 118.3 |
C14—C15—C16 | 120.06 (18) | C41—C46—H46 | 118.3 |
C14—C15—H15 | 120.0 | N4—C47—C42 | 109.33 (14) |
C16—C15—H15 | 120.0 | N4—C47—H47A | 109.8 |
C15—C16—C11 | 122.83 (17) | C42—C47—H47A | 109.8 |
C15—C16—H16 | 118.6 | N4—C47—H47B | 109.8 |
C11—C16—H16 | 118.6 | C42—C47—H47B | 109.8 |
N1—C17—C12 | 108.77 (14) | H47A—C47—H47B | 108.3 |
N1—C17—H17A | 109.9 | N4—C48—H48A | 109.5 |
C12—C17—H17A | 109.9 | N4—C48—H48B | 109.5 |
N1—C17—H17B | 109.9 | H48A—C48—H48B | 109.5 |
C12—C17—H17B | 109.9 | N4—C48—H48C | 109.5 |
H17A—C17—H17B | 108.3 | H48A—C48—H48C | 109.5 |
N1—C18—H18A | 109.5 | H48B—C48—H48C | 109.5 |
N1—C18—H18B | 109.5 | N4—C49—H49A | 109.5 |
H18A—C18—H18B | 109.5 | N4—C49—H49B | 109.5 |
N1—C18—H18C | 109.5 | H49A—C49—H49B | 109.5 |
H18A—C18—H18C | 109.5 | N4—C49—H49C | 109.5 |
H18B—C18—H18C | 109.5 | H49A—C49—H49C | 109.5 |
N1—C19—H19A | 109.5 | H49B—C49—H49C | 109.5 |
N1—C19—H19B | 109.5 | C1—O1—C4 | 109.7 (3) |
H19A—C19—H19B | 109.5 | O1—C1—C2 | 106.3 (4) |
N1—C19—H19C | 109.5 | O1—C1—H1A | 110.5 |
H19A—C19—H19C | 109.5 | C2—C1—H1A | 110.5 |
H19B—C19—H19C | 109.5 | O1—C1—H1B | 110.5 |
C29—N2—C28 | 109.45 (16) | C2—C1—H1B | 110.5 |
C29—N2—C27 | 110.83 (16) | H1A—C1—H1B | 108.7 |
C28—N2—C27 | 110.47 (15) | C1—C2—C3 | 101.3 (4) |
C29—N2—Cu2 | 116.42 (12) | C1—C2—H2A | 111.5 |
C28—N2—Cu2 | 107.02 (12) | C3—C2—H2A | 111.5 |
C27—N2—Cu2 | 102.39 (11) | C1—C2—H2B | 111.5 |
C26—C21—C22 | 115.53 (17) | C3—C2—H2B | 111.5 |
C26—C21—Cu3 | 113.02 (13) | H2A—C2—H2B | 109.3 |
C22—C21—Cu3 | 122.85 (14) | C4—C3—C2 | 101.8 (4) |
C26—C21—Cu2 | 122.35 (13) | C4—C3—H3A | 111.4 |
C22—C21—Cu2 | 104.04 (12) | C2—C3—H3A | 111.4 |
Cu3—C21—Cu2 | 72.08 (6) | C4—C3—H3B | 111.4 |
C23—C22—C21 | 121.8 (2) | C2—C3—H3B | 111.4 |
C23—C22—C27 | 120.99 (18) | H3A—C3—H3B | 109.3 |
C21—C22—C27 | 117.05 (16) | O1—C4—C3 | 107.7 (4) |
C24—C23—C22 | 120.3 (2) | O1—C4—H4A | 110.2 |
C24—C23—H23 | 119.8 | C3—C4—H4A | 110.2 |
C22—C23—H23 | 119.8 | O1—C4—H4B | 110.2 |
C25—C24—C23 | 119.86 (19) | C3—C4—H4B | 110.2 |
C25—C24—H24 | 120.1 | H4A—C4—H4B | 108.5 |
C23—C24—H24 | 120.1 | C1A—O1A—C4A | 110.0 (3) |
C24—C25—C26 | 119.7 (2) | O1A—C1A—C2A | 106.8 (4) |
C24—C25—H25 | 120.1 | O1A—C1A—H1C | 110.4 |
C26—C25—H25 | 120.1 | C2A—C1A—H1C | 110.4 |
C25—C26—C21 | 122.69 (19) | O1A—C1A—H1D | 110.4 |
C25—C26—H26 | 118.7 | C2A—C1A—H1D | 110.4 |
C21—C26—H26 | 118.7 | H1C—C1A—H1D | 108.6 |
N2—C27—C22 | 109.06 (15) | C1A—C2A—C3A | 101.3 (4) |
N2—C27—H27A | 109.9 | C1A—C2A—H2C | 111.5 |
C22—C27—H27A | 109.9 | C3A—C2A—H2C | 111.5 |
N2—C27—H27B | 109.9 | C1A—C2A—H2D | 111.5 |
C22—C27—H27B | 109.9 | C3A—C2A—H2D | 111.5 |
H27A—C27—H27B | 108.3 | H2C—C2A—H2D | 109.3 |
N2—C28—H28A | 109.5 | C4A—C3A—C2A | 101.5 (4) |
N2—C28—H28B | 109.5 | C4A—C3A—H3C | 111.5 |
H28A—C28—H28B | 109.5 | C2A—C3A—H3C | 111.5 |
N2—C28—H28C | 109.5 | C4A—C3A—H3D | 111.5 |
H28A—C28—H28C | 109.5 | C2A—C3A—H3D | 111.5 |
H28B—C28—H28C | 109.5 | H3C—C3A—H3D | 109.3 |
N2—C29—H29A | 109.5 | O1A—C4A—C3A | 107.4 (4) |
N2—C29—H29B | 109.5 | O1A—C4A—H4C | 110.2 |
H29A—C29—H29B | 109.5 | C3A—C4A—H4C | 110.2 |
N2—C29—H29C | 109.5 | O1A—C4A—H4D | 110.2 |
H29A—C29—H29C | 109.5 | C3A—C4A—H4D | 110.2 |
H29B—C29—H29C | 109.5 | H4C—C4A—H4D | 108.5 |
C41—Cu1—Cu2—C11 | 141.19 (10) | Cu4—Cu3—C21—C26 | 81.23 (15) |
N1—Cu1—Cu2—C11 | −75.53 (7) | Cu2—Cu3—C21—C26 | 118.27 (15) |
Cu4—Cu1—Cu2—C11 | 114.19 (6) | Cu1—Cu3—C21—C26 | 76.70 (13) |
Cu3—Cu1—Cu2—C11 | 149.86 (6) | C31—Cu3—C21—C22 | −26.5 (3) |
C41—Cu1—Cu2—C21 | −53.28 (10) | N3—Cu3—C21—C22 | 90.82 (15) |
C11—Cu1—Cu2—C21 | 165.53 (8) | Cu4—Cu3—C21—C22 | −132.47 (12) |
N1—Cu1—Cu2—C21 | 90.00 (7) | Cu2—Cu3—C21—C22 | −95.44 (15) |
Cu4—Cu1—Cu2—C21 | −80.28 (5) | Cu1—Cu3—C21—C22 | −137.01 (14) |
Cu3—Cu1—Cu2—C21 | −44.61 (5) | C31—Cu3—C21—Cu2 | 68.98 (17) |
C41—Cu1—Cu2—N2 | 88.7 (2) | N3—Cu3—C21—Cu2 | −173.74 (5) |
C11—Cu1—Cu2—N2 | −52.45 (19) | Cu4—Cu3—C21—Cu2 | −37.03 (10) |
N1—Cu1—Cu2—N2 | −127.98 (18) | Cu1—Cu3—C21—Cu2 | −41.57 (4) |
Cu4—Cu1—Cu2—N2 | 61.74 (18) | C11—Cu2—C21—C26 | −9.9 (3) |
Cu3—Cu1—Cu2—N2 | 97.41 (18) | N2—Cu2—C21—C26 | 142.61 (15) |
C41—Cu1—Cu2—Cu3 | −8.67 (8) | Cu1—Cu2—C21—C26 | −46.16 (15) |
C11—Cu1—Cu2—Cu3 | −149.86 (6) | Cu3—Cu2—C21—C26 | −106.37 (16) |
N1—Cu1—Cu2—Cu3 | 134.61 (4) | C11—Cu2—C21—C22 | −143.09 (17) |
Cu4—Cu1—Cu2—Cu3 | −35.670 (9) | N2—Cu2—C21—C22 | 9.42 (12) |
C11—Cu2—Cu3—C21 | −153.44 (9) | Cu1—Cu2—C21—C22 | −179.34 (11) |
N2—Cu2—Cu3—C21 | 73.49 (8) | Cu3—Cu2—C21—C22 | 120.45 (14) |
Cu1—Cu2—Cu3—C21 | −121.12 (6) | C11—Cu2—C21—Cu3 | 96.46 (18) |
C11—Cu2—Cu3—C31 | 51.35 (8) | N2—Cu2—C21—Cu3 | −111.02 (6) |
C21—Cu2—Cu3—C31 | −155.20 (8) | Cu1—Cu2—C21—Cu3 | 60.21 (5) |
N2—Cu2—Cu3—C31 | −81.72 (7) | C26—C21—C22—C23 | 2.1 (3) |
Cu1—Cu2—Cu3—C31 | 83.68 (5) | Cu3—C21—C22—C23 | −143.47 (15) |
C11—Cu2—Cu3—N3 | −133.66 (15) | Cu2—C21—C22—C23 | 139.00 (15) |
C21—Cu2—Cu3—N3 | 19.79 (15) | C26—C21—C22—C27 | −174.02 (16) |
N2—Cu2—Cu3—N3 | 93.28 (14) | Cu3—C21—C22—C27 | 40.5 (2) |
Cu1—Cu2—Cu3—N3 | −101.33 (13) | Cu2—C21—C22—C27 | −37.07 (18) |
C11—Cu2—Cu3—Cu4 | 3.42 (7) | C21—C22—C23—C24 | −0.1 (3) |
C21—Cu2—Cu3—Cu4 | 156.86 (7) | C27—C22—C23—C24 | 175.79 (19) |
N2—Cu2—Cu3—Cu4 | −129.65 (4) | C22—C23—C24—C25 | −1.4 (3) |
Cu1—Cu2—Cu3—Cu4 | 35.741 (9) | C23—C24—C25—C26 | 0.9 (3) |
C11—Cu2—Cu3—Cu1 | −32.32 (7) | C24—C25—C26—C21 | 1.2 (3) |
C21—Cu2—Cu3—Cu1 | 121.12 (6) | C22—C21—C26—C25 | −2.6 (3) |
N2—Cu2—Cu3—Cu1 | −165.39 (5) | Cu3—C21—C26—C25 | 146.29 (16) |
C41—Cu1—Cu3—C21 | −140.39 (7) | Cu2—C21—C26—C25 | −130.98 (17) |
C11—Cu1—Cu3—C21 | 68.48 (7) | C29—N2—C27—C22 | −163.57 (15) |
N1—Cu1—Cu3—C21 | −26.23 (8) | C28—N2—C27—C22 | 74.94 (19) |
Cu4—Cu1—Cu3—C21 | 176.19 (5) | Cu2—N2—C27—C22 | −38.76 (16) |
Cu2—Cu1—Cu3—C21 | 45.02 (5) | C23—C22—C27—N2 | −120.41 (18) |
C41—Cu1—Cu3—C31 | 62.74 (7) | C21—C22—C27—N2 | 55.7 (2) |
C11—Cu1—Cu3—C31 | −88.39 (7) | C21—Cu3—N3—C38 | 62.36 (14) |
N1—Cu1—Cu3—C31 | 176.90 (7) | C31—Cu3—N3—C38 | −139.30 (14) |
Cu4—Cu1—Cu3—C31 | 19.32 (5) | Cu4—Cu3—N3—C38 | −90.28 (13) |
Cu2—Cu1—Cu3—C31 | −111.84 (5) | Cu2—Cu3—N3—C38 | 45.3 (2) |
C41—Cu1—Cu3—N3 | −28.74 (7) | Cu1—Cu3—N3—C38 | −40.94 (15) |
C11—Cu1—Cu3—N3 | −179.87 (7) | C21—Cu3—N3—C39 | −59.24 (14) |
N1—Cu1—Cu3—N3 | 85.41 (8) | C31—Cu3—N3—C39 | 99.10 (13) |
Cu4—Cu1—Cu3—N3 | −72.17 (5) | Cu4—Cu3—N3—C39 | 148.12 (11) |
Cu2—Cu1—Cu3—N3 | 156.67 (5) | Cu2—Cu3—N3—C39 | −76.27 (18) |
C41—Cu1—Cu3—Cu4 | 43.43 (5) | Cu1—Cu3—N3—C39 | −162.54 (10) |
C11—Cu1—Cu3—Cu4 | −107.71 (5) | C21—Cu3—N3—C37 | −176.03 (11) |
N1—Cu1—Cu3—Cu4 | 157.58 (6) | C31—Cu3—N3—C37 | −17.69 (11) |
Cu2—Cu1—Cu3—Cu4 | −131.163 (12) | Cu4—Cu3—N3—C37 | 31.32 (11) |
C41—Cu1—Cu3—Cu2 | 174.59 (5) | Cu2—Cu3—N3—C37 | 166.93 (10) |
C11—Cu1—Cu3—Cu2 | 23.46 (5) | Cu1—Cu3—N3—C37 | 80.66 (11) |
N1—Cu1—Cu3—Cu2 | −71.26 (5) | C41—Cu4—C31—C36 | −171.14 (14) |
Cu4—Cu1—Cu3—Cu2 | 131.163 (12) | N4—Cu4—C31—C36 | 53.77 (14) |
C21—Cu3—Cu4—C31 | 149.71 (10) | Cu3—Cu4—C31—C36 | −114.67 (14) |
N3—Cu3—Cu4—C31 | −72.55 (7) | Cu1—Cu4—C31—C36 | −82.68 (14) |
Cu2—Cu3—Cu4—C31 | 119.87 (6) | C41—Cu4—C31—C32 | 38.0 (3) |
Cu1—Cu3—Cu4—C31 | 155.56 (6) | N4—Cu4—C31—C32 | −97.11 (15) |
C21—Cu3—Cu4—C41 | −50.23 (10) | Cu3—Cu4—C31—C32 | 94.44 (15) |
C31—Cu3—Cu4—C41 | 160.06 (8) | Cu1—Cu4—C31—C32 | 126.43 (13) |
N3—Cu3—Cu4—C41 | 87.51 (6) | C41—Cu4—C31—Cu3 | −56.46 (18) |
Cu2—Cu3—Cu4—C41 | −80.07 (5) | N4—Cu4—C31—Cu3 | 168.45 (5) |
Cu1—Cu3—Cu4—C41 | −44.38 (5) | Cu1—Cu4—C31—Cu3 | 31.99 (7) |
C21—Cu3—Cu4—N4 | 105.18 (18) | C21—Cu3—C31—C36 | −18.1 (3) |
C31—Cu3—Cu4—N4 | −44.53 (17) | N3—Cu3—C31—C36 | −139.65 (14) |
N3—Cu3—Cu4—N4 | −117.08 (16) | Cu4—Cu3—C31—C36 | 109.19 (15) |
Cu2—Cu3—Cu4—N4 | 75.34 (16) | Cu2—Cu3—C31—C36 | 38.81 (15) |
Cu1—Cu3—Cu4—N4 | 111.03 (16) | Cu1—Cu3—C31—C36 | 90.18 (14) |
C21—Cu3—Cu4—Cu1 | −5.85 (8) | C21—Cu3—C31—C32 | 112.27 (18) |
C31—Cu3—Cu4—Cu1 | −155.56 (6) | N3—Cu3—C31—C32 | −9.29 (12) |
N3—Cu3—Cu4—Cu1 | 131.89 (4) | Cu4—Cu3—C31—C32 | −120.45 (13) |
Cu2—Cu3—Cu4—Cu1 | −35.685 (9) | Cu2—Cu3—C31—C32 | 169.17 (10) |
C41—Cu1—Cu4—C31 | −150.91 (9) | Cu1—Cu3—C31—C32 | −139.46 (11) |
C11—Cu1—Cu4—C31 | 58.16 (8) | C21—Cu3—C31—Cu4 | −127.28 (14) |
N1—Cu1—Cu4—C31 | −137.50 (15) | N3—Cu3—C31—Cu4 | 111.16 (6) |
Cu2—Cu1—Cu4—C31 | 8.99 (7) | Cu2—Cu3—C31—Cu4 | −70.38 (5) |
Cu3—Cu1—Cu4—C31 | −27.16 (7) | Cu1—Cu3—C31—Cu4 | −19.01 (5) |
C11—Cu1—Cu4—C41 | −150.94 (8) | C36—C31—C32—C33 | −4.3 (3) |
N1—Cu1—Cu4—C41 | 13.41 (15) | Cu4—C31—C32—C33 | 146.81 (16) |
Cu2—Cu1—Cu4—C41 | 159.90 (6) | Cu3—C31—C32—C33 | −137.58 (17) |
Cu3—Cu1—Cu4—C41 | 123.75 (6) | C36—C31—C32—C37 | 170.52 (16) |
C41—Cu1—Cu4—N4 | 71.33 (8) | Cu4—C31—C32—C37 | −38.4 (2) |
C11—Cu1—Cu4—N4 | −79.61 (7) | Cu3—C31—C32—C37 | 37.24 (18) |
N1—Cu1—Cu4—N4 | 84.74 (14) | C31—C32—C33—C34 | 2.4 (3) |
Cu2—Cu1—Cu4—N4 | −128.77 (5) | C37—C32—C33—C34 | −172.2 (2) |
Cu3—Cu1—Cu4—N4 | −164.92 (5) | C32—C33—C34—C35 | 1.5 (3) |
C41—Cu1—Cu4—Cu3 | −123.75 (6) | C33—C34—C35—C36 | −3.2 (3) |
C11—Cu1—Cu4—Cu3 | 85.32 (5) | C34—C35—C36—C31 | 1.1 (3) |
N1—Cu1—Cu4—Cu3 | −110.34 (14) | C32—C31—C36—C35 | 2.6 (3) |
Cu2—Cu1—Cu4—Cu3 | 36.152 (9) | Cu4—C31—C36—C35 | −150.67 (16) |
C41—Cu1—N1—C18 | 74.87 (14) | Cu3—C31—C36—C35 | 127.97 (17) |
C11—Cu1—N1—C18 | −131.51 (13) | C38—N3—C37—C32 | 165.68 (15) |
Cu4—Cu1—N1—C18 | 63.3 (2) | C39—N3—C37—C32 | −73.51 (18) |
Cu2—Cu1—N1—C18 | −82.04 (13) | Cu3—N3—C37—C32 | 40.06 (15) |
Cu3—Cu1—N1—C18 | −32.17 (15) | C33—C32—C37—N3 | 118.25 (19) |
C41—Cu1—N1—C19 | −47.55 (13) | C31—C32—C37—N3 | −56.6 (2) |
C11—Cu1—N1—C19 | 106.06 (12) | C31—Cu4—N4—C49 | −56.73 (14) |
Cu4—Cu1—N1—C19 | −59.1 (2) | C41—Cu4—N4—C49 | 139.23 (14) |
Cu2—Cu1—N1—C19 | 155.53 (11) | Cu3—Cu4—N4—C49 | −17.4 (2) |
Cu3—Cu1—N1—C19 | −154.60 (10) | Cu1—Cu4—N4—C49 | 89.88 (13) |
C41—Cu1—N1—C17 | −163.29 (10) | C31—Cu4—N4—C48 | 65.18 (15) |
C11—Cu1—N1—C17 | −9.67 (11) | C41—Cu4—N4—C48 | −98.85 (14) |
Cu4—Cu1—N1—C17 | −174.88 (10) | Cu3—Cu4—N4—C48 | 104.49 (19) |
Cu2—Cu1—N1—C17 | 39.79 (10) | Cu1—Cu4—N4—C48 | −148.21 (13) |
Cu3—Cu1—N1—C17 | 89.66 (11) | C31—Cu4—N4—C47 | −178.24 (11) |
C21—Cu2—C11—C16 | −156.01 (16) | C41—Cu4—N4—C47 | 17.73 (11) |
N2—Cu2—C11—C16 | 53.90 (14) | Cu3—Cu4—N4—C47 | −138.93 (13) |
Cu1—Cu2—C11—C16 | −113.85 (13) | Cu1—Cu4—N4—C47 | −31.63 (11) |
Cu3—Cu2—C11—C16 | −75.89 (13) | C11—Cu1—C41—C46 | −173.44 (12) |
C21—Cu2—C11—C12 | 41.3 (3) | N1—Cu1—C41—C46 | −56.19 (13) |
N2—Cu2—C11—C12 | −108.80 (16) | Cu4—Cu1—C41—C46 | 119.67 (13) |
Cu1—Cu2—C11—C12 | 83.45 (15) | Cu2—Cu1—C41—C46 | 86.36 (14) |
Cu3—Cu2—C11—C12 | 121.41 (14) | Cu3—Cu1—C41—C46 | 79.58 (12) |
C21—Cu2—C11—Cu1 | −42.2 (2) | C11—Cu1—C41—C42 | −28.6 (2) |
N2—Cu2—C11—Cu1 | 167.75 (5) | N1—Cu1—C41—C42 | 88.66 (16) |
Cu3—Cu2—C11—Cu1 | 37.97 (7) | Cu4—Cu1—C41—C42 | −95.47 (16) |
C41—Cu1—C11—C16 | −20.8 (2) | Cu2—Cu1—C41—C42 | −128.78 (13) |
N1—Cu1—C11—C16 | −142.69 (14) | Cu3—Cu1—C41—C42 | −135.56 (16) |
Cu4—Cu1—C11—C16 | 32.71 (14) | C11—Cu1—C41—Cu4 | 66.89 (14) |
Cu2—Cu1—C11—C16 | 107.44 (15) | N1—Cu1—C41—Cu4 | −175.86 (5) |
Cu3—Cu1—C11—C16 | 84.00 (13) | Cu2—Cu1—C41—Cu4 | −33.31 (10) |
C41—Cu1—C11—C12 | 103.50 (16) | Cu3—Cu1—C41—Cu4 | −40.09 (3) |
N1—Cu1—C11—C12 | −18.38 (11) | C31—Cu4—C41—C46 | 4.2 (3) |
Cu4—Cu1—C11—C12 | 157.03 (9) | N4—Cu4—C41—C46 | 142.85 (15) |
Cu2—Cu1—C11—C12 | −128.25 (12) | Cu3—Cu4—C41—C46 | −43.54 (15) |
Cu3—Cu1—C11—C12 | −151.68 (10) | Cu1—Cu4—C41—C46 | −102.58 (15) |
C41—Cu1—C11—Cu2 | −128.25 (12) | C31—Cu4—C41—C42 | −130.83 (17) |
N1—Cu1—C11—Cu2 | 109.87 (5) | N4—Cu4—C41—C42 | 7.77 (12) |
Cu4—Cu1—C11—Cu2 | −74.72 (4) | Cu3—Cu4—C41—C42 | −178.62 (10) |
Cu3—Cu1—C11—Cu2 | −23.43 (4) | Cu1—Cu4—C41—C42 | 122.34 (13) |
C16—C11—C12—C13 | 0.1 (2) | C31—Cu4—C41—Cu1 | 106.83 (16) |
Cu2—C11—C12—C13 | 162.69 (14) | N4—Cu4—C41—Cu1 | −114.57 (6) |
Cu1—C11—C12—C13 | −126.84 (16) | Cu3—Cu4—C41—Cu1 | 59.04 (5) |
C16—C11—C12—C17 | 175.05 (15) | C46—C41—C42—C43 | 1.6 (3) |
Cu2—C11—C12—C17 | −22.4 (2) | Cu1—C41—C42—C43 | −141.76 (15) |
Cu1—C11—C12—C17 | 48.06 (16) | Cu4—C41—C42—C43 | 140.93 (15) |
C11—C12—C13—C14 | −1.1 (3) | C46—C41—C42—C47 | −173.95 (15) |
C17—C12—C13—C14 | −175.91 (16) | Cu1—C41—C42—C47 | 42.7 (2) |
C12—C13—C14—C15 | 1.0 (3) | Cu4—C41—C42—C47 | −34.62 (18) |
C13—C14—C15—C16 | 0.1 (3) | C41—C42—C43—C44 | 1.0 (3) |
C14—C15—C16—C11 | −1.2 (3) | C47—C42—C43—C44 | 176.30 (17) |
C12—C11—C16—C15 | 1.0 (2) | C42—C43—C44—C45 | −2.9 (3) |
Cu2—C11—C16—C15 | −164.07 (13) | C43—C44—C45—C46 | 2.2 (3) |
Cu1—C11—C16—C15 | 115.93 (16) | C44—C45—C46—C41 | 0.5 (3) |
C18—N1—C17—C12 | 161.03 (15) | C42—C41—C46—C45 | −2.4 (3) |
C19—N1—C17—C12 | −77.36 (18) | Cu1—C41—C46—C45 | 146.16 (15) |
Cu1—N1—C17—C12 | 34.92 (15) | Cu4—C41—C46—C45 | −133.35 (16) |
C13—C12—C17—N1 | 111.54 (18) | C49—N4—C47—C42 | −163.90 (15) |
C11—C12—C17—N1 | −63.46 (19) | C48—N4—C47—C42 | 73.64 (18) |
C11—Cu2—N2—C29 | −52.54 (16) | Cu4—N4—C47—C42 | −38.90 (15) |
C21—Cu2—N2—C29 | 137.79 (15) | C43—C42—C47—N4 | −121.82 (18) |
Cu1—Cu2—N2—C29 | −5.7 (3) | C41—C42—C47—N4 | 53.7 (2) |
Cu3—Cu2—N2—C29 | 88.35 (14) | C4—O1—C1—C2 | 25.0 (6) |
C11—Cu2—N2—C28 | 70.20 (13) | O1—C1—C2—C3 | −36.0 (5) |
C21—Cu2—N2—C28 | −99.47 (13) | C1—C2—C3—C4 | 32.4 (4) |
Cu1—Cu2—N2—C28 | 117.01 (18) | C1—O1—C4—C3 | −3.0 (6) |
Cu3—Cu2—N2—C28 | −148.91 (11) | C2—C3—C4—O1 | −19.3 (5) |
C11—Cu2—N2—C27 | −173.58 (12) | C4A—O1A—C1A—C2A | 20.6 (10) |
C21—Cu2—N2—C27 | 16.75 (12) | O1A—C1A—C2A—C3A | −34.2 (7) |
Cu1—Cu2—N2—C27 | −126.77 (16) | C1A—C2A—C3A—C4A | 33.6 (5) |
Cu3—Cu2—N2—C27 | −32.69 (12) | C1A—O1A—C4A—C3A | 2.2 (10) |
C31—Cu3—C21—C26 | −172.75 (14) | C2A—C3A—C4A—O1A | −23.2 (8) |
N3—Cu3—C21—C26 | −55.47 (14) |