Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805032150/xu6068sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805032150/xu6068Isup2.hkl |
CCDC reference: 289946
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.004 Å
- R factor = 0.043
- wR factor = 0.114
- Data-to-parameter ratio = 18.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 5.86 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O9 .. 5.80 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
[Cu2(C8H7O2)4(C3H7NO)2] | F(000) = 1688 |
Mr = 813.84 | Dx = 1.433 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 34692 reflections |
a = 14.291 (3) Å | θ = 3.0–27.5° |
b = 17.569 (4) Å | µ = 1.19 mm−1 |
c = 15.791 (3) Å | T = 295 K |
β = 107.95 (3)° | Prism, blue |
V = 3771.7 (15) Å3 | 0.42 × 0.31 × 0.18 mm |
Z = 4 |
Rigaku R-AXIS RAPID diffractometer | 8596 independent reflections |
Radiation source: fine-focus sealed tube | 6302 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.058 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
ω scans | h = −17→18 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −22→22 |
Tmin = 0.636, Tmax = 0.815 | l = −20→20 |
35794 measured reflections |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0605P)2] where P = (Fo2 + 2Fc2)/3 |
8596 reflections | (Δ/σ)max = 0.001 |
473 parameters | Δρmax = 0.51 e Å−3 |
0 restraints | Δρmin = −0.29 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. |
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.497788 (19) | 0.574370 (16) | 0.511441 (17) | 0.03829 (10) | |
Cu2 | 0.97899 (2) | 0.497977 (14) | 0.413011 (17) | 0.03428 (9) | |
O1 | 0.37237 (13) | 0.57093 (10) | 0.41522 (11) | 0.0509 (4) | |
O2 | 0.37429 (13) | 0.44490 (11) | 0.39688 (12) | 0.0569 (5) | |
O3 | 0.43085 (13) | 0.54261 (10) | 0.59805 (11) | 0.0492 (4) | |
O4 | 0.43474 (13) | 0.41718 (10) | 0.57863 (12) | 0.0535 (4) | |
O5 | 0.88654 (12) | 0.58054 (9) | 0.41186 (11) | 0.0481 (4) | |
O6 | 0.92088 (13) | 0.58323 (9) | 0.55919 (11) | 0.0512 (4) | |
O7 | 1.08309 (12) | 0.57367 (9) | 0.42903 (11) | 0.0481 (4) | |
O8 | 1.12007 (13) | 0.57733 (10) | 0.57700 (11) | 0.0524 (4) | |
O9 | 0.50020 (14) | 0.69287 (10) | 0.55525 (11) | 0.0530 (4) | |
O10 | 0.94822 (14) | 0.47746 (10) | 0.27213 (11) | 0.0517 (4) | |
N1 | 0.53690 (16) | 0.76952 (12) | 0.67616 (14) | 0.0546 (5) | |
N2 | 0.91959 (17) | 0.38631 (14) | 0.16610 (14) | 0.0591 (6) | |
C1 | 0.33644 (18) | 0.50958 (15) | 0.37824 (16) | 0.0452 (6) | |
C2 | 0.23712 (19) | 0.51564 (17) | 0.30678 (18) | 0.0569 (7) | |
C3 | 0.21685 (16) | 0.45633 (15) | 0.23500 (16) | 0.0455 (6) | |
C4 | 0.2287 (2) | 0.47139 (18) | 0.15323 (19) | 0.0594 (7) | |
C5 | 0.2105 (3) | 0.4164 (2) | 0.0874 (2) | 0.0746 (9) | |
C6 | 0.1815 (2) | 0.3455 (2) | 0.1018 (2) | 0.0824 (10) | |
C7 | 0.1691 (3) | 0.3294 (2) | 0.1822 (3) | 0.0901 (11) | |
C8 | 0.1855 (2) | 0.38396 (19) | 0.2472 (2) | 0.0717 (9) | |
C9 | 0.41372 (17) | 0.47575 (15) | 0.61507 (15) | 0.0410 (5) | |
C10 | 0.36085 (18) | 0.46227 (16) | 0.68315 (16) | 0.0490 (6) | |
C11 | 0.39440 (19) | 0.51024 (13) | 0.76655 (16) | 0.0418 (5) | |
C12 | 0.4921 (2) | 0.52791 (19) | 0.8061 (2) | 0.0630 (7) | |
C13 | 0.5215 (3) | 0.5677 (2) | 0.8853 (2) | 0.0883 (11) | |
C14 | 0.4542 (3) | 0.5898 (2) | 0.9251 (2) | 0.0941 (12) | |
C15 | 0.3573 (3) | 0.5736 (2) | 0.8869 (2) | 0.0829 (10) | |
C16 | 0.3272 (2) | 0.53394 (17) | 0.8073 (2) | 0.0600 (7) | |
C17 | 0.5753 (3) | 0.7763 (2) | 0.7724 (2) | 0.0831 (10) | |
C18 | 0.5032 (3) | 0.83763 (17) | 0.6263 (2) | 0.0834 (10) | |
C19 | 0.5307 (2) | 0.70298 (15) | 0.63599 (18) | 0.0543 (6) | |
C20 | 0.87769 (17) | 0.60719 (13) | 0.48263 (16) | 0.0404 (5) | |
C21 | 0.80627 (19) | 0.67191 (15) | 0.47338 (17) | 0.0542 (6) | |
C22 | 0.83293 (17) | 0.72966 (13) | 0.54742 (16) | 0.0432 (5) | |
C23 | 0.9271 (2) | 0.75778 (15) | 0.58063 (19) | 0.0570 (7) | |
C24 | 0.9504 (2) | 0.81083 (17) | 0.6484 (2) | 0.0726 (9) | |
C25 | 0.8807 (3) | 0.83638 (18) | 0.6837 (2) | 0.0785 (9) | |
C26 | 0.7863 (3) | 0.80964 (18) | 0.6502 (2) | 0.0736 (9) | |
C27 | 0.7627 (2) | 0.75633 (15) | 0.58260 (18) | 0.0544 (7) | |
C28 | 1.13198 (17) | 0.59721 (13) | 0.50498 (15) | 0.0390 (5) | |
C29 | 1.21402 (19) | 0.65304 (14) | 0.50843 (17) | 0.0483 (6) | |
C30 | 1.23100 (16) | 0.71385 (13) | 0.57853 (15) | 0.0394 (5) | |
C31 | 1.1891 (2) | 0.78444 (15) | 0.55946 (19) | 0.0553 (6) | |
C32 | 1.2075 (2) | 0.84116 (17) | 0.6226 (2) | 0.0717 (9) | |
C33 | 1.2676 (2) | 0.82774 (19) | 0.7067 (2) | 0.0695 (9) | |
C34 | 1.3083 (2) | 0.7574 (2) | 0.7274 (2) | 0.0730 (9) | |
C35 | 1.2913 (2) | 0.70066 (16) | 0.66416 (18) | 0.0582 (7) | |
C36 | 0.9026 (3) | 0.3069 (2) | 0.1433 (2) | 0.0952 (12) | |
C37 | 0.9222 (3) | 0.4390 (2) | 0.0972 (2) | 0.0912 (11) | |
C38 | 0.93405 (19) | 0.41085 (16) | 0.24806 (17) | 0.0536 (6) | |
H2A | 0.1860 | 0.5127 | 0.3353 | 0.068* | |
H2B | 0.2325 | 0.5654 | 0.2792 | 0.068* | |
H4 | 0.2493 | 0.5195 | 0.1421 | 0.071* | |
H5 | 0.2183 | 0.4282 | 0.0326 | 0.090* | |
H6 | 0.1704 | 0.3084 | 0.0578 | 0.099* | |
H7 | 0.1491 | 0.2809 | 0.1929 | 0.108* | |
H8 | 0.1754 | 0.3719 | 0.3011 | 0.086* | |
H10A | 0.3685 | 0.4091 | 0.7004 | 0.059* | |
H10B | 0.2912 | 0.4714 | 0.6549 | 0.059* | |
H12 | 0.5386 | 0.5130 | 0.7792 | 0.076* | |
H13 | 0.5876 | 0.5793 | 0.9115 | 0.106* | |
H14 | 0.4745 | 0.6161 | 0.9788 | 0.113* | |
H15 | 0.3113 | 0.5891 | 0.9141 | 0.099* | |
H16 | 0.2608 | 0.5232 | 0.7812 | 0.072* | |
H17A | 0.5842 | 0.7264 | 0.7986 | 0.125* | |
H17B | 0.5297 | 0.8045 | 0.7939 | 0.125* | |
H17C | 0.6373 | 0.8023 | 0.7883 | 0.125* | |
H18A | 0.4929 | 0.8279 | 0.5642 | 0.125* | |
H18B | 0.5516 | 0.8770 | 0.6464 | 0.125* | |
H18C | 0.4425 | 0.8536 | 0.6347 | 0.125* | |
H19 | 0.5512 | 0.6603 | 0.6718 | 0.065* | |
H21A | 0.7423 | 0.6508 | 0.4694 | 0.065* | |
H21B | 0.8000 | 0.6980 | 0.4178 | 0.065* | |
H23 | 0.9756 | 0.7408 | 0.5571 | 0.068* | |
H24 | 1.0144 | 0.8292 | 0.6701 | 0.087* | |
H25 | 0.8968 | 0.8715 | 0.7300 | 0.094* | |
H26 | 0.7378 | 0.8275 | 0.6731 | 0.088* | |
H27 | 0.6985 | 0.7383 | 0.5608 | 0.065* | |
H29A | 1.2746 | 0.6246 | 0.5182 | 0.058* | |
H29B | 1.1996 | 0.6776 | 0.4508 | 0.058* | |
H30 | 1.1472 | 0.7943 | 0.5025 | 0.066* | |
H32 | 1.1788 | 0.8888 | 0.6078 | 0.086* | |
H33 | 1.2807 | 0.8661 | 0.7494 | 0.083* | |
H34 | 1.3482 | 0.7475 | 0.7851 | 0.088* | |
H35 | 1.3207 | 0.6532 | 0.6792 | 0.070* | |
H36A | 0.9043 | 0.2783 | 0.1955 | 0.143* | |
H36B | 0.9528 | 0.2885 | 0.1198 | 0.143* | |
H36C | 0.8394 | 0.3010 | 0.0993 | 0.143* | |
H37A | 0.9239 | 0.4901 | 0.1191 | 0.137* | |
H37B | 0.8646 | 0.4323 | 0.0468 | 0.137* | |
H37C | 0.9799 | 0.4297 | 0.0798 | 0.137* | |
H38 | 0.9335 | 0.3748 | 0.2911 | 0.064* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.04045 (17) | 0.03807 (17) | 0.03390 (15) | 0.00232 (12) | 0.00785 (12) | −0.00292 (11) |
Cu2 | 0.04072 (16) | 0.03234 (16) | 0.02752 (14) | 0.00120 (11) | 0.00719 (12) | −0.00264 (10) |
O1 | 0.0512 (10) | 0.0533 (11) | 0.0420 (9) | 0.0082 (8) | 0.0051 (8) | −0.0021 (8) |
O2 | 0.0465 (10) | 0.0562 (11) | 0.0542 (11) | 0.0065 (9) | −0.0046 (8) | −0.0083 (9) |
O3 | 0.0637 (11) | 0.0443 (10) | 0.0445 (9) | −0.0015 (8) | 0.0242 (9) | −0.0003 (8) |
O4 | 0.0608 (11) | 0.0473 (10) | 0.0591 (11) | −0.0054 (8) | 0.0285 (10) | −0.0017 (8) |
O5 | 0.0517 (10) | 0.0501 (10) | 0.0376 (9) | 0.0153 (8) | 0.0065 (8) | −0.0028 (7) |
O6 | 0.0653 (11) | 0.0469 (10) | 0.0385 (9) | 0.0208 (9) | 0.0117 (9) | −0.0004 (7) |
O7 | 0.0538 (10) | 0.0492 (10) | 0.0410 (9) | −0.0120 (8) | 0.0140 (8) | −0.0049 (7) |
O8 | 0.0627 (11) | 0.0540 (11) | 0.0410 (9) | −0.0206 (9) | 0.0169 (9) | −0.0069 (8) |
O9 | 0.0670 (11) | 0.0453 (10) | 0.0431 (10) | −0.0002 (8) | 0.0118 (9) | −0.0063 (8) |
O10 | 0.0678 (12) | 0.0510 (10) | 0.0320 (8) | 0.0017 (9) | 0.0091 (8) | −0.0063 (8) |
N1 | 0.0611 (14) | 0.0467 (12) | 0.0514 (13) | −0.0031 (11) | 0.0107 (11) | −0.0121 (10) |
N2 | 0.0641 (14) | 0.0671 (15) | 0.0393 (11) | −0.0048 (12) | 0.0062 (11) | −0.0147 (11) |
C1 | 0.0410 (13) | 0.0605 (17) | 0.0331 (12) | 0.0084 (12) | 0.0100 (11) | −0.0014 (11) |
C2 | 0.0445 (14) | 0.078 (2) | 0.0420 (14) | 0.0150 (13) | 0.0045 (12) | −0.0023 (13) |
C3 | 0.0322 (12) | 0.0590 (16) | 0.0387 (12) | 0.0032 (11) | 0.0013 (10) | 0.0041 (11) |
C4 | 0.0611 (17) | 0.0649 (18) | 0.0498 (15) | −0.0017 (15) | 0.0137 (14) | 0.0054 (14) |
C5 | 0.083 (2) | 0.092 (3) | 0.0429 (16) | 0.0112 (19) | 0.0117 (16) | −0.0052 (16) |
C6 | 0.074 (2) | 0.078 (2) | 0.071 (2) | 0.0124 (19) | −0.0125 (18) | −0.0206 (19) |
C7 | 0.093 (3) | 0.056 (2) | 0.096 (3) | −0.0137 (18) | −0.007 (2) | 0.0070 (19) |
C8 | 0.0679 (19) | 0.080 (2) | 0.0582 (18) | −0.0101 (17) | 0.0067 (16) | 0.0155 (16) |
C9 | 0.0365 (12) | 0.0504 (14) | 0.0330 (11) | −0.0038 (11) | 0.0060 (10) | −0.0046 (10) |
C10 | 0.0472 (14) | 0.0582 (16) | 0.0425 (13) | −0.0089 (12) | 0.0153 (12) | −0.0052 (11) |
C11 | 0.0464 (13) | 0.0417 (13) | 0.0380 (12) | 0.0024 (10) | 0.0138 (11) | 0.0048 (9) |
C12 | 0.0477 (15) | 0.082 (2) | 0.0553 (17) | 0.0002 (15) | 0.0100 (14) | −0.0157 (15) |
C13 | 0.076 (2) | 0.116 (3) | 0.065 (2) | −0.014 (2) | 0.0104 (18) | −0.033 (2) |
C14 | 0.123 (3) | 0.100 (3) | 0.060 (2) | −0.015 (3) | 0.028 (2) | −0.0344 (19) |
C15 | 0.107 (3) | 0.078 (2) | 0.082 (2) | 0.008 (2) | 0.057 (2) | −0.0158 (19) |
C16 | 0.0582 (17) | 0.0629 (18) | 0.0646 (18) | 0.0031 (14) | 0.0273 (15) | −0.0022 (14) |
C17 | 0.101 (3) | 0.090 (2) | 0.0547 (18) | −0.013 (2) | 0.0185 (18) | −0.0226 (17) |
C18 | 0.099 (3) | 0.0539 (19) | 0.084 (2) | 0.0097 (18) | 0.009 (2) | −0.0116 (17) |
C19 | 0.0638 (17) | 0.0456 (15) | 0.0520 (15) | −0.0014 (13) | 0.0156 (14) | −0.0043 (12) |
C20 | 0.0411 (12) | 0.0367 (12) | 0.0403 (12) | 0.0026 (10) | 0.0078 (11) | −0.0040 (10) |
C21 | 0.0551 (15) | 0.0533 (16) | 0.0476 (14) | 0.0175 (13) | 0.0062 (12) | −0.0038 (12) |
C22 | 0.0510 (14) | 0.0335 (12) | 0.0446 (13) | 0.0079 (10) | 0.0140 (11) | 0.0044 (10) |
C23 | 0.0561 (16) | 0.0502 (15) | 0.0684 (18) | 0.0013 (13) | 0.0246 (14) | −0.0036 (13) |
C24 | 0.069 (2) | 0.0540 (18) | 0.091 (2) | −0.0145 (15) | 0.0175 (18) | −0.0131 (16) |
C25 | 0.103 (3) | 0.0512 (18) | 0.080 (2) | −0.0021 (18) | 0.027 (2) | −0.0250 (16) |
C26 | 0.088 (2) | 0.0623 (19) | 0.082 (2) | 0.0111 (17) | 0.044 (2) | −0.0143 (17) |
C27 | 0.0554 (15) | 0.0481 (15) | 0.0613 (17) | 0.0064 (12) | 0.0201 (14) | −0.0010 (12) |
C28 | 0.0457 (13) | 0.0336 (12) | 0.0410 (12) | 0.0000 (10) | 0.0185 (11) | −0.0049 (9) |
C29 | 0.0541 (14) | 0.0461 (14) | 0.0498 (14) | −0.0079 (12) | 0.0235 (12) | −0.0069 (11) |
C30 | 0.0401 (12) | 0.0362 (12) | 0.0447 (12) | −0.0041 (10) | 0.0174 (11) | −0.0010 (10) |
C31 | 0.0604 (16) | 0.0480 (15) | 0.0537 (15) | 0.0076 (13) | 0.0119 (13) | 0.0034 (12) |
C32 | 0.088 (2) | 0.0437 (16) | 0.088 (2) | 0.0077 (15) | 0.033 (2) | −0.0098 (15) |
C33 | 0.077 (2) | 0.070 (2) | 0.069 (2) | −0.0173 (17) | 0.0344 (18) | −0.0315 (17) |
C34 | 0.071 (2) | 0.097 (3) | 0.0442 (16) | −0.0094 (19) | 0.0071 (15) | −0.0107 (16) |
C35 | 0.0646 (17) | 0.0528 (16) | 0.0533 (16) | 0.0064 (14) | 0.0125 (14) | 0.0062 (13) |
C36 | 0.124 (3) | 0.072 (2) | 0.078 (2) | −0.010 (2) | 0.014 (2) | −0.0353 (19) |
C37 | 0.130 (3) | 0.101 (3) | 0.0390 (16) | −0.007 (2) | 0.0209 (19) | −0.0054 (17) |
C38 | 0.0605 (16) | 0.0589 (17) | 0.0364 (13) | −0.0036 (13) | 0.0076 (12) | −0.0069 (11) |
Cu1—O1 | 1.9611 (19) | C12—H12 | 0.9300 |
Cu1—O2i | 1.9802 (19) | C12—C13 | 1.380 (4) |
Cu1—O3 | 1.9756 (17) | C13—H13 | 0.9300 |
Cu1—O4i | 1.9546 (17) | C13—C14 | 1.359 (5) |
Cu1—O9 | 2.1907 (17) | C14—H14 | 0.9300 |
Cu1—Cu1i | 2.6414 (8) | C14—C15 | 1.360 (5) |
Cu2—O5 | 1.9583 (16) | C15—C16 | 1.384 (4) |
Cu2—O6ii | 1.9719 (16) | C15—H15 | 0.9300 |
Cu2—O7 | 1.9529 (16) | C16—H16 | 0.9300 |
Cu2—O8ii | 1.9791 (17) | C17—H17A | 0.9600 |
Cu2—O10 | 2.1609 (17) | C17—H17B | 0.9600 |
Cu2—Cu2ii | 2.6261 (8) | C17—H17C | 0.9600 |
O1—C1 | 1.258 (3) | C18—H18A | 0.9600 |
O2—C1 | 1.254 (3) | C18—H18B | 0.9600 |
O2—Cu1i | 1.9802 (19) | C18—H18C | 0.9600 |
O3—C9 | 1.246 (3) | C19—H19 | 0.9300 |
O4—C9 | 1.260 (3) | C20—C21 | 1.505 (3) |
O4—Cu1i | 1.9546 (17) | C21—C22 | 1.506 (3) |
O5—C20 | 1.254 (3) | C21—H21A | 0.9700 |
O6—C20 | 1.249 (3) | C21—H21B | 0.9700 |
O6—Cu2ii | 1.9719 (16) | C22—C23 | 1.377 (3) |
O7—C28 | 1.257 (3) | C22—C27 | 1.371 (3) |
O8—C28 | 1.251 (3) | C23—C24 | 1.381 (4) |
O8—Cu2ii | 1.9791 (17) | C23—H23 | 0.9300 |
O9—C19 | 1.227 (3) | C24—H24 | 0.9300 |
O10—C38 | 1.228 (3) | C24—C25 | 1.359 (4) |
N1—C17 | 1.453 (3) | C25—C26 | 1.372 (5) |
N1—C18 | 1.432 (4) | C25—H25 | 0.9300 |
N1—C19 | 1.320 (3) | C26—H26 | 0.9300 |
N2—C36 | 1.443 (4) | C26—C27 | 1.381 (4) |
N2—C37 | 1.437 (4) | C27—H27 | 0.9300 |
N2—C38 | 1.319 (3) | C28—C29 | 1.517 (3) |
C1—C2 | 1.521 (3) | C29—H29A | 0.9700 |
C2—C3 | 1.501 (4) | C29—H29B | 0.9700 |
C2—H2A | 0.9700 | C29—C30 | 1.503 (3) |
C2—H2B | 0.9700 | C30—C31 | 1.370 (3) |
C3—C4 | 1.379 (4) | C30—C35 | 1.381 (3) |
C3—C8 | 1.381 (4) | C31—H30 | 0.9300 |
C4—H4 | 0.9300 | C31—C32 | 1.376 (4) |
C4—C5 | 1.384 (4) | C32—C33 | 1.361 (4) |
C5—H5 | 0.9300 | C32—H32 | 0.9300 |
C5—C6 | 1.354 (5) | C33—H33 | 0.9300 |
C6—H6 | 0.9300 | C33—C34 | 1.362 (5) |
C6—C7 | 1.364 (5) | C34—C35 | 1.379 (4) |
C7—H7 | 0.9300 | C34—H34 | 0.9300 |
C7—C8 | 1.372 (5) | C35—H35 | 0.9300 |
C8—H8 | 0.9300 | C36—H36A | 0.9600 |
C9—C10 | 1.511 (3) | C36—H36B | 0.9600 |
C10—H10A | 0.9700 | C36—H36C | 0.9600 |
C10—H10B | 0.9700 | C37—H37A | 0.9600 |
C10—C11 | 1.512 (3) | C37—H37B | 0.9600 |
C11—C12 | 1.378 (4) | C37—H37C | 0.9600 |
C11—C16 | 1.375 (4) | C38—H38 | 0.9300 |
O4i—Cu1—O1 | 88.65 (8) | C13—C14—H14 | 119.9 |
O4i—Cu1—O3 | 167.94 (7) | C15—C14—H14 | 119.9 |
O1—Cu1—O3 | 90.33 (8) | C14—C15—C16 | 119.8 (3) |
O4i—Cu1—O2i | 89.64 (8) | C14—C15—H15 | 120.1 |
O1—Cu1—O2i | 168.10 (8) | C16—C15—H15 | 120.1 |
O3—Cu1—O2i | 88.88 (8) | C11—C16—C15 | 120.8 (3) |
O4i—Cu1—O9 | 101.21 (7) | C11—C16—H16 | 119.6 |
O1—Cu1—O9 | 101.28 (7) | C15—C16—H16 | 119.6 |
O3—Cu1—O9 | 90.78 (7) | N1—C17—H17A | 109.5 |
O2i—Cu1—O9 | 90.60 (7) | N1—C17—H17B | 109.5 |
O7—Cu2—O5 | 88.94 (8) | H17A—C17—H17B | 109.5 |
O7—Cu2—O6ii | 89.56 (8) | N1—C17—H17C | 109.5 |
O5—Cu2—O6ii | 168.28 (7) | H17A—C17—H17C | 109.5 |
O7—Cu2—O8ii | 168.51 (7) | H17B—C17—H17C | 109.5 |
O5—Cu2—O8ii | 89.94 (9) | N1—C18—H18A | 109.5 |
O6ii—Cu2—O8ii | 89.22 (8) | N1—C18—H18B | 109.5 |
O7—Cu2—O10 | 98.75 (7) | H18A—C18—H18B | 109.5 |
O5—Cu2—O10 | 101.03 (7) | N1—C18—H18C | 109.5 |
O6ii—Cu2—O10 | 90.69 (7) | H18A—C18—H18C | 109.5 |
O8ii—Cu2—O10 | 92.69 (7) | H18B—C18—H18C | 109.5 |
O4i—Cu1—Cu1i | 86.42 (5) | O9—C19—N1 | 125.3 (3) |
O1—Cu1—Cu1i | 85.31 (5) | O9—C19—H19 | 117.4 |
O3—Cu1—Cu1i | 81.51 (5) | N1—C19—H19 | 117.4 |
O2i—Cu1—Cu1i | 82.84 (6) | O6—C20—O5 | 125.6 (2) |
O9—Cu1—Cu1i | 169.94 (5) | O6—C20—C21 | 117.8 (2) |
O7—Cu2—Cu2ii | 85.79 (5) | O5—C20—C21 | 116.6 (2) |
O5—Cu2—Cu2ii | 85.74 (5) | C20—C21—C22 | 115.6 (2) |
O6ii—Cu2—Cu2ii | 82.55 (5) | C20—C21—H21A | 108.4 |
O8ii—Cu2—Cu2ii | 82.72 (5) | C22—C21—H21A | 108.4 |
O10—Cu2—Cu2ii | 171.85 (5) | C20—C21—H21B | 108.4 |
C1—O1—Cu1 | 122.08 (16) | C22—C21—H21B | 108.4 |
C1—O2—Cu1i | 124.11 (17) | H21A—C21—H21B | 107.4 |
C9—O3—Cu1 | 125.79 (15) | C27—C22—C23 | 118.3 (2) |
C9—O4—Cu1i | 120.72 (16) | C27—C22—C21 | 120.2 (2) |
C20—O5—Cu2 | 121.43 (15) | C23—C22—C21 | 121.4 (2) |
C20—O6—Cu2ii | 124.58 (15) | C22—C23—C24 | 120.8 (3) |
C28—O7—Cu2 | 121.64 (15) | C22—C23—H23 | 119.6 |
C28—O8—Cu2ii | 124.07 (15) | C24—C23—H23 | 119.6 |
C19—O9—Cu1 | 115.58 (17) | C25—C24—C23 | 120.6 (3) |
C38—O10—Cu2 | 116.08 (17) | C25—C24—H24 | 119.7 |
C19—N1—C18 | 120.9 (2) | C23—C24—H24 | 119.7 |
C19—N1—C17 | 121.5 (3) | C24—C25—C26 | 119.1 (3) |
C18—N1—C17 | 117.5 (2) | C24—C25—H25 | 120.4 |
C38—N2—C37 | 120.0 (3) | C26—C25—H25 | 120.4 |
C38—N2—C36 | 121.7 (3) | C25—C26—C27 | 120.5 (3) |
C37—N2—C36 | 118.4 (3) | C25—C26—H26 | 119.8 |
O2—C1—O1 | 125.6 (2) | C27—C26—H26 | 119.8 |
O2—C1—C2 | 118.3 (2) | C22—C27—C26 | 120.7 (3) |
O1—C1—C2 | 116.0 (2) | C22—C27—H27 | 119.7 |
C3—C2—C1 | 115.5 (2) | C26—C27—H27 | 119.7 |
C3—C2—H2A | 108.4 | O8—C28—O7 | 125.8 (2) |
C1—C2—H2A | 108.4 | O8—C28—C29 | 117.9 (2) |
C3—C2—H2B | 108.4 | O7—C28—C29 | 116.3 (2) |
C1—C2—H2B | 108.4 | C30—C29—C28 | 115.70 (19) |
H2A—C2—H2B | 107.5 | C30—C29—H29A | 108.4 |
C4—C3—C8 | 116.5 (3) | C28—C29—H29A | 108.4 |
C4—C3—C2 | 121.6 (3) | C30—C29—H29B | 108.4 |
C8—C3—C2 | 121.9 (3) | C28—C29—H29B | 108.4 |
C3—C4—C5 | 121.4 (3) | H29A—C29—H29B | 107.4 |
C3—C4—H4 | 119.3 | C31—C30—C35 | 117.8 (2) |
C5—C4—H4 | 119.3 | C31—C30—C29 | 121.4 (2) |
C6—C5—C4 | 120.8 (3) | C35—C30—C29 | 120.8 (2) |
C6—C5—H5 | 119.6 | C30—C31—C32 | 121.5 (3) |
C4—C5—H5 | 119.6 | C30—C31—H30 | 119.2 |
C5—C6—C7 | 118.8 (3) | C32—C31—H30 | 119.2 |
C5—C6—H6 | 120.6 | C33—C32—C31 | 120.2 (3) |
C7—C6—H6 | 120.6 | C33—C32—H32 | 119.9 |
C6—C7—C8 | 120.7 (3) | C31—C32—H32 | 119.9 |
C6—C7—H7 | 119.6 | C32—C33—C34 | 119.1 (3) |
C8—C7—H7 | 119.6 | C32—C33—H33 | 120.5 |
C7—C8—C3 | 121.8 (3) | C34—C33—H33 | 120.5 |
C7—C8—H8 | 119.1 | C33—C34—C35 | 121.0 (3) |
C3—C8—H8 | 119.1 | C33—C34—H34 | 119.5 |
O3—C9—O4 | 125.5 (2) | C35—C34—H34 | 119.5 |
O3—C9—C10 | 118.4 (2) | C34—C35—C30 | 120.4 (3) |
O4—C9—C10 | 116.0 (2) | C34—C35—H35 | 119.8 |
C9—C10—C11 | 116.0 (2) | C30—C35—H35 | 119.8 |
C9—C10—H10A | 108.3 | N2—C36—H36A | 109.5 |
C11—C10—H10A | 108.3 | N2—C36—H36B | 109.5 |
C9—C10—H10B | 108.3 | H36A—C36—H36B | 109.5 |
C11—C10—H10B | 108.3 | N2—C36—H36C | 109.5 |
H10A—C10—H10B | 107.4 | H36A—C36—H36C | 109.5 |
C16—C11—C12 | 118.4 (3) | H36B—C36—H36C | 109.5 |
C16—C11—C10 | 119.8 (2) | N2—C37—H37A | 109.5 |
C12—C11—C10 | 121.7 (2) | N2—C37—H37B | 109.5 |
C11—C12—C13 | 120.5 (3) | H37A—C37—H37B | 109.5 |
C11—C12—H12 | 119.8 | N2—C37—H37C | 109.5 |
C13—C12—H12 | 119.8 | H37A—C37—H37C | 109.5 |
C14—C13—C12 | 120.2 (3) | H37B—C37—H37C | 109.5 |
C14—C13—H13 | 119.9 | O10—C38—N2 | 125.2 (3) |
C12—C13—H13 | 119.9 | O10—C38—H38 | 117.4 |
C13—C14—C15 | 120.3 (3) | N2—C38—H38 | 117.4 |
Cu1i—O2—C1—O1 | −1.3 (4) | O8ii—Cu2—O7—C28 | 2.2 (5) |
Cu1i—O2—C1—C2 | −179.41 (17) | O8ii—Cu2—O10—C38 | −40.0 (2) |
Cu1—O1—C1—O2 | −0.1 (4) | O9—Cu1—O1—C1 | −171.41 (19) |
Cu1—O1—C1—C2 | 178.07 (16) | O9—Cu1—O3—C9 | −172.86 (19) |
Cu1i—Cu1—O3—C9 | 0.64 (18) | O10—Cu2—O5—C20 | 176.54 (18) |
Cu1i—Cu1—O1—C1 | 0.91 (19) | O10—Cu2—O7—C28 | −172.37 (18) |
Cu1i—Cu1—O9—C19 | 9.2 (4) | C1—C2—C3—C4 | −99.5 (3) |
Cu1—O3—C9—O4 | −1.3 (3) | C1—C2—C3—C8 | 80.4 (3) |
Cu1—O3—C9—C10 | −179.57 (16) | C2—C3—C4—C5 | 179.6 (3) |
Cu1i—O4—C9—O3 | 1.3 (3) | C2—C3—C8—C7 | −178.6 (3) |
Cu1i—O4—C9—C10 | 179.52 (15) | C3—C4—C5—C6 | −0.8 (5) |
Cu1—O9—C19—N1 | −179.0 (2) | C4—C5—C6—C7 | 1.0 (5) |
Cu2ii—Cu2—O5—C20 | 1.11 (18) | C4—C3—C8—C7 | 1.3 (4) |
Cu2ii—Cu2—O7—C28 | 0.82 (17) | C5—C6—C7—C8 | 0.0 (5) |
Cu2ii—O6—C20—O5 | 4.7 (4) | C6—C7—C8—C3 | −1.2 (5) |
Cu2ii—O6—C20—C21 | −177.42 (17) | C8—C3—C4—C5 | −0.3 (4) |
Cu2—O5—C20—O6 | −3.6 (4) | C9—C10—C11—C16 | 145.4 (2) |
Cu2—O5—C20—C21 | 178.41 (17) | C9—C10—C11—C12 | −38.0 (4) |
Cu2ii—O8—C28—O7 | 0.9 (4) | C10—C11—C12—C13 | −175.8 (3) |
Cu2ii—O8—C28—C29 | −177.38 (16) | C10—C11—C16—C15 | 175.7 (3) |
Cu2—O7—C28—O8 | −1.3 (3) | C11—C12—C13—C14 | 0.0 (6) |
Cu2—O7—C28—C29 | 177.06 (15) | C12—C13—C14—C15 | −0.6 (7) |
Cu2—O10—C38—N2 | −176.1 (2) | C12—C11—C16—C15 | −1.0 (4) |
O1—Cu1—O3—C9 | 85.85 (19) | C13—C14—C15—C16 | 0.4 (6) |
O1—C1—C2—C3 | 151.5 (2) | C16—C11—C12—C13 | 0.8 (5) |
O2i—Cu1—O3—C9 | −82.28 (19) | C17—N1—C19—O9 | −179.2 (3) |
O2i—Cu1—O1—C1 | 5.6 (5) | C18—N1—C19—O9 | 2.6 (4) |
O2i—Cu1—O9—C19 | −39.9 (2) | C20—C21—C22—C27 | −136.0 (3) |
O2—C1—C2—C3 | −30.1 (4) | C20—C21—C22—C23 | 44.9 (3) |
O3—Cu1—O1—C1 | −80.54 (19) | C21—C22—C23—C24 | 179.9 (3) |
O1—Cu1—O9—C19 | 139.51 (19) | C21—C22—C27—C26 | −179.6 (3) |
O3—Cu1—O9—C19 | 49.0 (2) | C22—C23—C24—C25 | 0.0 (5) |
O3—C9—C10—C11 | −43.1 (3) | C23—C24—C25—C26 | −1.0 (5) |
O4—C9—C10—C11 | 138.5 (2) | C23—C22—C27—C26 | −0.5 (4) |
O4i—Cu1—O1—C1 | 87.43 (19) | C24—C25—C26—C27 | 1.3 (5) |
O4i—Cu1—O3—C9 | 0.7 (5) | C25—C26—C27—C22 | −0.5 (5) |
O4i—Cu1—O9—C19 | −129.63 (19) | C27—C22—C23—C24 | 0.8 (4) |
O5—Cu2—O7—C28 | 86.63 (18) | C28—C29—C30—C31 | −95.3 (3) |
O5—Cu2—O10—C38 | −130.5 (2) | C28—C29—C30—C35 | 86.1 (3) |
O5—C20—C21—C22 | −147.4 (2) | C29—C30—C31—C32 | −177.5 (2) |
O6ii—Cu2—O10—C38 | 49.2 (2) | C29—C30—C35—C34 | 178.4 (2) |
O6ii—Cu2—O7—C28 | −81.75 (18) | C30—C31—C32—C33 | −0.8 (5) |
O6ii—Cu2—O5—C20 | −2.0 (5) | C31—C32—C33—C34 | −0.6 (5) |
O6—C20—C21—C22 | 34.5 (3) | C31—C30—C35—C34 | −0.2 (4) |
O7—Cu2—O10—C38 | 138.87 (19) | C32—C33—C34—C35 | 1.5 (5) |
O7—Cu2—O5—C20 | −84.75 (19) | C33—C34—C35—C30 | −1.1 (5) |
O7—C28—C29—C30 | 144.8 (2) | C35—C30—C31—C32 | 1.2 (4) |
O8—C28—C29—C30 | −36.7 (3) | C36—N2—C38—O10 | −179.5 (3) |
O8ii—Cu2—O5—C20 | 83.81 (19) | C37—N2—C38—O10 | 1.6 (5) |
O8ii—Cu2—O7—C28 | 2.2 (5) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1. |
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