

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989022010647/ex2060sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989022010647/ex2060Isup2.hkl |
![]() | Link https://doi.org/10.15129/39f97ad1-8173-4999-b0b6-41c6ae923fe6 |
CCDC reference: 2217265
Key indicators
Structure: I- Single-crystal X-ray study
- T = 105 K
- R factor = 0.033
- wR factor = 0.089
- Data-to-parameter ratio = 13.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check
Author Response: The reported formula is correct and difference is attributed to the modelled disorder of the diglyme component |
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of N10A Check
Author Response: The molecular structure and geometry around the N10A position is as one would expect. Structure refinement was performed without the bonded hydrogen incase the site was deprotonated however this did not resolve the issue |
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 34 Report
Author Response: reflection with esd > |5|, ommitted during refinement |
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 56 Report PLAT012_ALERT_1_G No _shelx_res_checksum Found in CIF ...... Please Check PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 9 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 11 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 14 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 1 Report PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cu1 --O1A . 5.3 s.u. PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2 ) 15.41 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 3 ) 7.59 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 46 Note PLAT794_ALERT_5_G Tentative Bond Valency for Cu1 (II) . 2.17 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 410 Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 4 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 4 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 8 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 9 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL004_ALERT_1_A The contact author's name and address are missing, _publ_contact_author_name and _publ_contact_author_address.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing # start Validation Reply Form _vrf_PUBL004_GLOBAL ; PROBLEM: The contact author's name and address are missing, RESPONSE: ... ; # end Validation Reply Form
Reference check results
The following references were not checked in detail as they were not recognized as references to journal articles
Abbas, N., Oswald, I. D. H. & Pulham, C. R. (2017). Pharmaceutics 9, 16.
British Pharmacopoeia (2017). Part III. London: Medicines and Healthcare products Regulatory Agency; mefenamic acid (Ph. Eur. Monograph 1240).
Bruker (2016). APEX3, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. [software reference?]
Mague, J. & Ouzidan, Y. (2017). CSD Communication (refcode XYANAC06). CCDC, Cambridge, England
Reichardt, C. & Welton, T. (2011). Editors. Solvents and Solvent Effects in Organic Chemistry, 4th ed., p. 550. Weinheim: Wiley-VCH. [book reference?]
The following references may be incorrectly formatted
Chong, M. W. S., Argent, S. P., Moreau, F., Trenholme, W. J. F., Morris, C. G., Lewis, W., Easun, T. L. & Schr\"oder, M. (2022). Chem. Eur. J., https://doi. org/10.1002/chem. 202201188.
[Unrecognized journal title. Missing final page numbers?]
Facchin, G., Torre, M. H., Kremer, E., Piro, O. E. & Baran, E. J. (2014). Z. Naturforsch., B: J. Chem. Sci. 53, 871--874.
[Unrecognized journal title.]
McConnell, J. F. & Company, F. Z. (1976). Cryst. Struct. Commun. 5, 861.
[Missing final page numbers?]
Mys'kiv, M. G., Olijnik, V. V., Kriss, E. E., Konakhovich, N. F. & Grigor'eva, A. S. (1982). Koord. Khim. (Russ.), 8, 1415.
[Unrecognized journal title. Missing final page numbers?]
Yatsimirskii, K. B., Mys'kiv, m. G., Grigor'eva, A. S., Kris, E. E. &
Gladyshevskii, E. I. (1979). Dokl. Akad. Nauk, 247, 1204.
[Author surname with no initials? Missing final page numbers?]
The following references do not appear to be cited
Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171--179.
Mys'kiv, M. G., Olijnik, V. V., Kriss, E. E., Konakhovich, N. F. & Grigor'eva, A. S. (1982). Koord. Khim. (Russ.), 8, 1415.
Citation comments
2 dates found in data_global _publ_body_contents that could be part of a citation but not found in reference list: 2021, 1982
Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
[Cu2(C15H14NO2)4(H2O)2]·2C6H14O3 | F(000) = 1468 |
Mr = 1392.54 | Dx = 1.307 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54178 Å |
a = 15.5420 (3) Å | Cell parameters from 9398 reflections |
b = 14.0010 (3) Å | θ = 4.9–68.2° |
c = 16.3217 (3) Å | µ = 1.30 mm−1 |
β = 94.791 (1)° | T = 105 K |
V = 3539.25 (12) Å3 | Block, clear green |
Z = 2 | 0.2 × 0.15 × 0.1 mm |
Bruker Photon100 CMOS diffractometer | 5989 reflections with I > 2σ(I) |
Radiation source: Incoatec microfocus Cu source | Rint = 0.039 |
φ and ω scans | θmax = 68.3°, θmin = 4.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2016) | h = −18→18 |
Tmin = 0.781, Tmax = 0.881 | k = −16→16 |
209288 measured reflections | l = −19→19 |
6424 independent reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.033 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.089 | w = 1/[σ2(Fo2) + (0.0435P)2 + 2.0003P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
6424 reflections | Δρmax = 0.28 e Å−3 |
477 parameters | Δρmin = −0.40 e Å−3 |
410 restraints |
Experimental. The X-ray intensities were collected on a Bruker D8 Venture diffractometer using a Photon 100 Detector. The data were reduced using APEX3 and absorption correction applied using SADABS (Bruker, 2016). The crystal structure was solved and refined using SHELXT and SHELXL via the Olex2 refinement package (Dolomanov et al., 2009). Non-hydrogen atom positions were refined anisotropically. |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. RIGU restarint applied. Diglyme disorder modelled using DFIX and SADI restraints. The ADPs for both diglyme parts were constrained using EADP constraint. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.54253 (2) | 0.42405 (2) | 0.48032 (2) | 0.02442 (8) | |
O1B | 0.51049 (8) | 0.45091 (8) | 0.36430 (7) | 0.0329 (3) | |
O2B | 0.43845 (8) | 0.58088 (8) | 0.39902 (7) | 0.0326 (3) | |
O1A | 0.43605 (8) | 0.35049 (8) | 0.48736 (7) | 0.0351 (3) | |
O2A | 0.36511 (7) | 0.48032 (8) | 0.52427 (7) | 0.0331 (3) | |
O10S | 0.62229 (8) | 0.30515 (9) | 0.46326 (8) | 0.0376 (3) | |
N10B | 0.37240 (10) | 0.69540 (10) | 0.28457 (9) | 0.0362 (3) | |
O2S1 | 0.7835 (9) | 0.2813 (9) | 0.5321 (12) | 0.0540 (12) | 0.666 (3) |
C3B | 0.46922 (10) | 0.52671 (11) | 0.34617 (9) | 0.0265 (3) | |
C9B | 0.41162 (10) | 0.63824 (11) | 0.22997 (9) | 0.0285 (3) | |
C3A | 0.37072 (10) | 0.39031 (11) | 0.51303 (9) | 0.0284 (3) | |
C4A | 0.29745 (11) | 0.32888 (12) | 0.53288 (10) | 0.0308 (3) | |
C4B | 0.45728 (10) | 0.55460 (11) | 0.25802 (9) | 0.0269 (3) | |
O5S1 | 0.73581 (16) | 0.15001 (18) | 0.40989 (17) | 0.0438 (6) | 0.666 (3) |
C11B | 0.33426 (11) | 0.78619 (12) | 0.27016 (10) | 0.0312 (3) | |
C8B | 0.40932 (11) | 0.65984 (13) | 0.14555 (10) | 0.0345 (4) | |
H8B | 0.3794 | 0.7152 | 0.1250 | 0.041* | |
C5B | 0.49629 (11) | 0.49735 (13) | 0.20199 (10) | 0.0348 (4) | |
H5B | 0.5262 | 0.4414 | 0.2212 | 0.042* | |
C5A | 0.30263 (12) | 0.23152 (12) | 0.51507 (10) | 0.0349 (4) | |
H5A | 0.3501 | 0.2088 | 0.4875 | 0.042* | |
N10A | 0.21962 (12) | 0.45875 (13) | 0.59054 (14) | 0.0588 (5) | |
C16A | 0.17474 (12) | 0.58519 (13) | 0.67658 (11) | 0.0367 (4) | |
O8S1 | 0.5611 (3) | 0.1715 (4) | 0.3438 (5) | 0.0604 (14) | 0.666 (3) |
C16B | 0.36286 (11) | 0.86224 (12) | 0.32109 (10) | 0.0322 (3) | |
C15A | 0.10932 (12) | 0.64349 (13) | 0.70386 (11) | 0.0388 (4) | |
C6B | 0.49276 (13) | 0.51950 (15) | 0.11960 (11) | 0.0447 (4) | |
H6B | 0.5192 | 0.4792 | 0.0821 | 0.054* | |
C7B | 0.44963 (13) | 0.60229 (15) | 0.09242 (11) | 0.0429 (4) | |
H7B | 0.4481 | 0.6193 | 0.0360 | 0.052* | |
C17A | 0.26827 (12) | 0.60465 (15) | 0.70369 (12) | 0.0441 (4) | |
H17A | 0.2948 | 0.6400 | 0.6605 | 0.066* | |
H17B | 0.2987 | 0.5440 | 0.7139 | 0.066* | |
H17C | 0.2720 | 0.6426 | 0.7543 | 0.066* | |
C6A | 0.24089 (12) | 0.16743 (13) | 0.53636 (11) | 0.0400 (4) | |
H6A | 0.2446 | 0.1018 | 0.5222 | 0.048* | |
C9A | 0.22586 (11) | 0.36315 (13) | 0.57261 (12) | 0.0395 (4) | |
C17B | 0.43678 (13) | 0.85116 (14) | 0.38602 (11) | 0.0418 (4) | |
H17D | 0.4145 | 0.8498 | 0.4404 | 0.063* | |
H17E | 0.4766 | 0.9051 | 0.3830 | 0.063* | |
H17F | 0.4674 | 0.7914 | 0.3770 | 0.063* | |
C11A | 0.15206 (12) | 0.50948 (14) | 0.62317 (13) | 0.0453 (4) | |
C12B | 0.26720 (12) | 0.79882 (15) | 0.20959 (12) | 0.0439 (4) | |
H12B | 0.2476 | 0.7465 | 0.1760 | 0.053* | |
C14A | 0.02351 (12) | 0.62150 (15) | 0.68039 (12) | 0.0447 (4) | |
H14A | −0.0210 | 0.6595 | 0.7002 | 0.054* | |
C18A | 0.13044 (14) | 0.72995 (17) | 0.75676 (13) | 0.0536 (5) | |
H18A | 0.1576 | 0.7096 | 0.8103 | 0.080* | |
H18B | 0.0773 | 0.7651 | 0.7647 | 0.080* | |
H18C | 0.1703 | 0.7714 | 0.7297 | 0.080* | |
C15B | 0.32210 (14) | 0.95162 (14) | 0.30921 (12) | 0.0453 (4) | |
C14B | 0.25653 (16) | 0.96269 (16) | 0.24775 (13) | 0.0561 (6) | |
H14B | 0.2299 | 1.0234 | 0.2395 | 0.067* | |
C7A | 0.17319 (12) | 0.20059 (14) | 0.57892 (11) | 0.0422 (4) | |
H7A | 0.1319 | 0.1567 | 0.5964 | 0.051* | |
C8A | 0.16519 (13) | 0.29586 (15) | 0.59604 (13) | 0.0473 (5) | |
H8A | 0.1177 | 0.3170 | 0.6243 | 0.057* | |
C13B | 0.22881 (14) | 0.88734 (18) | 0.19800 (13) | 0.0561 (6) | |
H13B | 0.1835 | 0.8962 | 0.1559 | 0.067* | |
C6S1 | 0.6846 (5) | 0.0737 (6) | 0.3762 (5) | 0.0517 (16) | 0.666 (3) |
H6SA | 0.6530 | 0.0435 | 0.4196 | 0.062* | 0.666 (3) |
H6SB | 0.7220 | 0.0247 | 0.3535 | 0.062* | 0.666 (3) |
C13A | 0.00184 (13) | 0.54565 (16) | 0.62903 (15) | 0.0534 (5) | |
H13A | −0.0572 | 0.5313 | 0.6143 | 0.064* | |
C12A | 0.06577 (13) | 0.49027 (16) | 0.59881 (16) | 0.0569 (6) | |
H12A | 0.0509 | 0.4395 | 0.5617 | 0.068* | |
C3S1 | 0.8407 (4) | 0.2105 (3) | 0.5096 (3) | 0.0564 (12) | 0.666 (3) |
H3SA | 0.8808 | 0.1936 | 0.5577 | 0.068* | 0.666 (3) |
H3SB | 0.8753 | 0.2356 | 0.4661 | 0.068* | 0.666 (3) |
C7S1 | 0.6224 (2) | 0.1110 (2) | 0.3099 (2) | 0.0487 (8) | 0.666 (3) |
H7SA | 0.6538 | 0.1472 | 0.2697 | 0.058* | 0.666 (3) |
H7SB | 0.5922 | 0.0570 | 0.2808 | 0.058* | 0.666 (3) |
C18B | 0.3508 (2) | 1.03494 (17) | 0.36428 (18) | 0.0787 (8) | |
H18D | 0.3400 | 1.0200 | 0.4212 | 0.118* | |
H18E | 0.3182 | 1.0922 | 0.3463 | 0.118* | |
H18F | 0.4126 | 1.0464 | 0.3609 | 0.118* | |
C1S1 | 0.8212 (6) | 0.3611 (4) | 0.5730 (4) | 0.0698 (15) | 0.666 (3) |
H1SA | 0.8572 | 0.3952 | 0.5361 | 0.105* | 0.666 (3) |
H1SB | 0.8571 | 0.3400 | 0.6219 | 0.105* | 0.666 (3) |
H1SC | 0.7758 | 0.4037 | 0.5896 | 0.105* | 0.666 (3) |
C4S1 | 0.7934 (3) | 0.1233 (3) | 0.4788 (3) | 0.0558 (10) | 0.666 (3) |
H4SA | 0.8347 | 0.0746 | 0.4623 | 0.067* | 0.666 (3) |
H4SB | 0.7605 | 0.0959 | 0.5226 | 0.067* | 0.666 (3) |
H10C | 0.3857 (14) | 0.6801 (16) | 0.3367 (15) | 0.049 (6)* | |
H10D | 0.2643 (16) | 0.4898 (18) | 0.5786 (15) | 0.057 (7)* | |
H10A | 0.6808 (5) | 0.2953 (16) | 0.4844 (13) | 0.064 (7)* | |
H10B | 0.6103 (14) | 0.2545 (13) | 0.4247 (13) | 0.085 (9)* | |
C9S2 | 0.4948 (9) | 0.2144 (16) | 0.3063 (12) | 0.0550 (15) | 0.31 (3) |
H9SD | 0.4759 | 0.1747 | 0.2586 | 0.082* | 0.31 (3) |
H9SE | 0.4922 | 0.2819 | 0.2903 | 0.082* | 0.31 (3) |
H9SF | 0.4568 | 0.2033 | 0.3503 | 0.082* | 0.31 (3) |
O2S2 | 0.795 (2) | 0.274 (2) | 0.536 (2) | 0.0540 (12) | 0.334 (3) |
C3S2 | 0.8316 (8) | 0.1859 (8) | 0.5313 (7) | 0.0564 (12) | 0.334 (3) |
H3SC | 0.8115 | 0.1445 | 0.5750 | 0.068* | 0.334 (3) |
H3SD | 0.8951 | 0.1922 | 0.5410 | 0.068* | 0.334 (3) |
C1S2 | 0.8244 (13) | 0.3376 (10) | 0.5961 (9) | 0.0698 (15) | 0.334 (3) |
H1SD | 0.7960 | 0.3995 | 0.5862 | 0.105* | 0.334 (3) |
H1SE | 0.8870 | 0.3454 | 0.5949 | 0.105* | 0.334 (3) |
H1SF | 0.8116 | 0.3132 | 0.6500 | 0.105* | 0.334 (3) |
C4S2 | 0.8103 (7) | 0.1404 (7) | 0.4509 (6) | 0.0558 (10) | 0.334 (3) |
H4SC | 0.8281 | 0.1827 | 0.4068 | 0.067* | 0.334 (3) |
H4SD | 0.8426 | 0.0796 | 0.4483 | 0.067* | 0.334 (3) |
O5S2 | 0.7218 (4) | 0.1224 (4) | 0.4386 (3) | 0.0438 (6) | 0.334 (3) |
C6S2 | 0.6944 (11) | 0.0843 (14) | 0.3610 (11) | 0.0517 (16) | 0.334 (3) |
H6SC | 0.7120 | 0.0165 | 0.3589 | 0.062* | 0.334 (3) |
H6SD | 0.7230 | 0.1193 | 0.3180 | 0.062* | 0.334 (3) |
C7S2 | 0.6002 (5) | 0.0912 (5) | 0.3437 (5) | 0.0487 (8) | 0.334 (3) |
H7SC | 0.5813 | 0.0560 | 0.2927 | 0.058* | 0.334 (3) |
H7SD | 0.5705 | 0.0637 | 0.3896 | 0.058* | 0.334 (3) |
O8S2 | 0.5806 (7) | 0.1903 (9) | 0.3344 (11) | 0.0604 (14) | 0.334 (3) |
C9S1 | 0.5085 (5) | 0.2183 (6) | 0.2840 (7) | 0.0550 (15) | 0.69 (3) |
H9SA | 0.5442 | 0.2550 | 0.2486 | 0.082* | 0.69 (3) |
H9SB | 0.4697 | 0.2617 | 0.3103 | 0.082* | 0.69 (3) |
H9SC | 0.4743 | 0.1713 | 0.2508 | 0.082* | 0.69 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.03002 (14) | 0.02114 (13) | 0.02236 (13) | 0.00405 (8) | 0.00367 (9) | −0.00087 (8) |
O1B | 0.0443 (6) | 0.0296 (6) | 0.0245 (5) | 0.0110 (5) | 0.0006 (5) | −0.0010 (4) |
O2B | 0.0447 (7) | 0.0288 (6) | 0.0245 (5) | 0.0108 (5) | 0.0040 (5) | 0.0000 (4) |
O1A | 0.0371 (6) | 0.0271 (6) | 0.0420 (6) | 0.0001 (5) | 0.0089 (5) | −0.0062 (5) |
O2A | 0.0346 (6) | 0.0259 (6) | 0.0394 (6) | −0.0001 (5) | 0.0078 (5) | −0.0027 (5) |
O10S | 0.0403 (7) | 0.0311 (6) | 0.0403 (7) | 0.0141 (5) | −0.0020 (5) | −0.0086 (5) |
N10B | 0.0532 (9) | 0.0289 (7) | 0.0262 (7) | 0.0110 (6) | 0.0012 (6) | 0.0013 (6) |
O2S1 | 0.045 (4) | 0.046 (2) | 0.066 (2) | 0.0094 (16) | −0.020 (2) | −0.0047 (19) |
C3B | 0.0281 (7) | 0.0246 (7) | 0.0268 (7) | −0.0014 (6) | 0.0016 (6) | −0.0018 (6) |
C9B | 0.0307 (8) | 0.0270 (8) | 0.0273 (7) | −0.0023 (6) | −0.0005 (6) | −0.0005 (6) |
C3A | 0.0351 (8) | 0.0281 (8) | 0.0213 (7) | 0.0004 (6) | −0.0015 (6) | −0.0016 (6) |
C4A | 0.0350 (8) | 0.0298 (8) | 0.0272 (8) | −0.0032 (6) | 0.0004 (6) | −0.0011 (6) |
C4B | 0.0295 (7) | 0.0265 (7) | 0.0243 (7) | −0.0008 (6) | 0.0000 (6) | −0.0008 (6) |
O5S1 | 0.0477 (11) | 0.0355 (14) | 0.0483 (16) | 0.0125 (10) | 0.0050 (10) | −0.0008 (10) |
C11B | 0.0338 (8) | 0.0309 (8) | 0.0296 (8) | 0.0056 (6) | 0.0063 (6) | 0.0038 (6) |
C8B | 0.0415 (9) | 0.0342 (9) | 0.0269 (8) | 0.0021 (7) | −0.0024 (7) | 0.0022 (7) |
C5B | 0.0409 (9) | 0.0349 (9) | 0.0281 (8) | 0.0064 (7) | 0.0003 (7) | −0.0022 (7) |
C5A | 0.0436 (9) | 0.0321 (8) | 0.0284 (8) | −0.0026 (7) | 0.0001 (7) | −0.0021 (7) |
N10A | 0.0418 (9) | 0.0365 (9) | 0.1029 (16) | −0.0080 (7) | 0.0353 (10) | −0.0175 (9) |
C16A | 0.0372 (9) | 0.0356 (9) | 0.0390 (9) | 0.0052 (7) | 0.0128 (7) | 0.0097 (7) |
O8S1 | 0.057 (2) | 0.045 (2) | 0.075 (2) | 0.0121 (18) | −0.018 (2) | −0.0332 (19) |
C16B | 0.0368 (8) | 0.0312 (8) | 0.0297 (8) | 0.0053 (7) | 0.0099 (7) | 0.0026 (6) |
C15A | 0.0424 (9) | 0.0416 (10) | 0.0337 (9) | 0.0107 (8) | 0.0103 (7) | 0.0103 (7) |
C6B | 0.0567 (11) | 0.0521 (11) | 0.0254 (8) | 0.0160 (9) | 0.0036 (8) | −0.0046 (8) |
C7B | 0.0528 (11) | 0.0512 (11) | 0.0243 (8) | 0.0080 (9) | 0.0001 (7) | 0.0024 (7) |
C17A | 0.0387 (9) | 0.0484 (11) | 0.0462 (11) | 0.0061 (8) | 0.0093 (8) | −0.0007 (9) |
C6A | 0.0521 (10) | 0.0306 (9) | 0.0364 (9) | −0.0079 (8) | −0.0010 (8) | −0.0018 (7) |
C9A | 0.0370 (9) | 0.0341 (9) | 0.0478 (10) | −0.0039 (7) | 0.0062 (8) | −0.0050 (8) |
C17B | 0.0481 (10) | 0.0396 (10) | 0.0371 (9) | 0.0009 (8) | −0.0005 (8) | −0.0044 (8) |
C11A | 0.0384 (9) | 0.0359 (9) | 0.0645 (12) | −0.0005 (8) | 0.0205 (9) | −0.0007 (9) |
C12B | 0.0419 (10) | 0.0491 (11) | 0.0396 (10) | 0.0082 (8) | −0.0038 (8) | −0.0009 (8) |
C14A | 0.0396 (10) | 0.0490 (11) | 0.0474 (10) | 0.0120 (8) | 0.0141 (8) | 0.0103 (9) |
C18A | 0.0523 (12) | 0.0632 (13) | 0.0456 (11) | 0.0199 (10) | 0.0059 (9) | −0.0103 (10) |
C15B | 0.0596 (12) | 0.0338 (9) | 0.0444 (10) | 0.0148 (8) | 0.0160 (9) | 0.0014 (8) |
C14B | 0.0713 (14) | 0.0515 (12) | 0.0467 (11) | 0.0362 (11) | 0.0115 (10) | 0.0074 (9) |
C7A | 0.0441 (10) | 0.0414 (10) | 0.0403 (10) | −0.0143 (8) | −0.0004 (8) | 0.0007 (8) |
C8A | 0.0400 (10) | 0.0432 (10) | 0.0604 (12) | −0.0096 (8) | 0.0142 (9) | −0.0069 (9) |
C13B | 0.0518 (12) | 0.0723 (14) | 0.0433 (11) | 0.0313 (11) | −0.0020 (9) | 0.0054 (10) |
C6S1 | 0.071 (2) | 0.033 (2) | 0.051 (3) | 0.0145 (16) | 0.006 (2) | −0.009 (2) |
C13A | 0.0347 (10) | 0.0564 (13) | 0.0707 (14) | −0.0004 (9) | 0.0128 (9) | 0.0044 (11) |
C12A | 0.0415 (10) | 0.0480 (12) | 0.0837 (16) | −0.0075 (9) | 0.0195 (10) | −0.0120 (11) |
C3S1 | 0.0391 (17) | 0.053 (3) | 0.075 (3) | 0.0136 (18) | −0.0069 (19) | 0.0068 (19) |
C7S1 | 0.067 (2) | 0.0370 (16) | 0.042 (2) | 0.0056 (13) | 0.0058 (14) | −0.0119 (14) |
C18B | 0.123 (2) | 0.0385 (12) | 0.0743 (17) | 0.0224 (14) | 0.0046 (16) | −0.0143 (11) |
C1S1 | 0.0702 (18) | 0.057 (3) | 0.076 (4) | 0.001 (3) | −0.032 (3) | −0.005 (2) |
C4S1 | 0.058 (2) | 0.041 (2) | 0.067 (3) | 0.0176 (15) | −0.0042 (19) | 0.0105 (18) |
C9S2 | 0.057 (2) | 0.0484 (16) | 0.059 (4) | 0.0007 (19) | −0.001 (2) | −0.009 (3) |
O2S2 | 0.045 (4) | 0.046 (2) | 0.066 (2) | 0.0094 (16) | −0.020 (2) | −0.0047 (19) |
C3S2 | 0.0391 (17) | 0.053 (3) | 0.075 (3) | 0.0136 (18) | −0.0069 (19) | 0.0068 (19) |
C1S2 | 0.0702 (18) | 0.057 (3) | 0.076 (4) | 0.001 (3) | −0.032 (3) | −0.005 (2) |
C4S2 | 0.058 (2) | 0.041 (2) | 0.067 (3) | 0.0176 (15) | −0.0042 (19) | 0.0105 (18) |
O5S2 | 0.0477 (11) | 0.0355 (14) | 0.0483 (16) | 0.0125 (10) | 0.0050 (10) | −0.0008 (10) |
C6S2 | 0.071 (2) | 0.033 (2) | 0.051 (3) | 0.0145 (16) | 0.006 (2) | −0.009 (2) |
C7S2 | 0.067 (2) | 0.0370 (16) | 0.042 (2) | 0.0056 (13) | 0.0058 (14) | −0.0119 (14) |
O8S2 | 0.057 (2) | 0.045 (2) | 0.075 (2) | 0.0121 (18) | −0.018 (2) | −0.0332 (19) |
C9S1 | 0.057 (2) | 0.0484 (16) | 0.059 (4) | 0.0007 (19) | −0.001 (2) | −0.009 (3) |
Cu1—Cu1i | 2.6126 (4) | C11A—C12A | 1.393 (3) |
Cu1—O1B | 1.9539 (11) | C12B—H12B | 0.9500 |
Cu1—O2Bi | 1.9682 (11) | C12B—C13B | 1.382 (3) |
Cu1—O1A | 1.9608 (12) | C14A—H14A | 0.9500 |
Cu1—O2Ai | 1.9689 (11) | C14A—C13A | 1.377 (3) |
Cu1—O10S | 2.1078 (11) | C18A—H18A | 0.9800 |
O1B—C3B | 1.2624 (19) | C18A—H18B | 0.9800 |
O2B—Cu1i | 1.9682 (11) | C18A—H18C | 0.9800 |
O2B—C3B | 1.2715 (19) | C15B—C14B | 1.378 (3) |
O1A—C3A | 1.260 (2) | C15B—C18B | 1.517 (3) |
O2A—Cu1i | 1.9690 (11) | C14B—H14B | 0.9500 |
O2A—C3A | 1.278 (2) | C14B—C13B | 1.378 (3) |
O10S—H10A | 0.956 (3) | C7A—H7A | 0.9500 |
O10S—H10B | 0.956 (3) | C7A—C8A | 1.371 (3) |
N10B—C9B | 1.377 (2) | C8A—H8A | 0.9500 |
N10B—C11B | 1.414 (2) | C13B—H13B | 0.9500 |
N10B—H10C | 0.88 (2) | C6S1—H6SA | 0.9900 |
O2S1—C3S1 | 1.401 (10) | C6S1—H6SB | 0.9900 |
O2S1—C1S1 | 1.404 (10) | C6S1—C7S1 | 1.484 (8) |
C3B—C4B | 1.487 (2) | C13A—H13A | 0.9500 |
C9B—C4B | 1.425 (2) | C13A—C12A | 1.383 (3) |
C9B—C8B | 1.408 (2) | C12A—H12A | 0.9500 |
C3A—C4A | 1.484 (2) | C3S1—H3SA | 0.9900 |
C4A—C5A | 1.397 (2) | C3S1—H3SB | 0.9900 |
C4A—C9A | 1.418 (2) | C3S1—C4S1 | 1.490 (7) |
C4B—C5B | 1.392 (2) | C7S1—H7SA | 0.9900 |
O5S1—C6S1 | 1.416 (8) | C7S1—H7SB | 0.9900 |
O5S1—C4S1 | 1.428 (5) | C18B—H18D | 0.9800 |
C11B—C16B | 1.400 (2) | C18B—H18E | 0.9800 |
C11B—C12B | 1.387 (2) | C18B—H18F | 0.9800 |
C8B—H8B | 0.9500 | C1S1—H1SA | 0.9800 |
C8B—C7B | 1.373 (3) | C1S1—H1SB | 0.9800 |
C5B—H5B | 0.9500 | C1S1—H1SC | 0.9800 |
C5B—C6B | 1.377 (2) | C4S1—H4SA | 0.9900 |
C5A—H5A | 0.9500 | C4S1—H4SB | 0.9900 |
C5A—C6A | 1.379 (3) | C9S2—H9SD | 0.9800 |
N10A—C9A | 1.375 (2) | C9S2—H9SE | 0.9800 |
N10A—C11A | 1.409 (2) | C9S2—H9SF | 0.9800 |
N10A—H10D | 0.86 (2) | C9S2—O8S2 | 1.414 (14) |
C16A—C15A | 1.405 (2) | O2S2—C3S2 | 1.369 (19) |
C16A—C17A | 1.509 (3) | O2S2—C1S2 | 1.37 (2) |
C16A—C11A | 1.399 (3) | C3S2—H3SC | 0.9900 |
O8S1—C7S1 | 1.421 (7) | C3S2—H3SD | 0.9900 |
O8S1—C9S1 | 1.383 (8) | C3S2—C4S2 | 1.471 (15) |
C16B—C17B | 1.505 (2) | C1S2—H1SD | 0.9800 |
C16B—C15B | 1.409 (2) | C1S2—H1SE | 0.9800 |
C15A—C14A | 1.391 (3) | C1S2—H1SF | 0.9800 |
C15A—C18A | 1.507 (3) | C4S2—H4SC | 0.9900 |
C6B—H6B | 0.9500 | C4S2—H4SD | 0.9900 |
C6B—C7B | 1.393 (3) | C4S2—O5S2 | 1.397 (12) |
C7B—H7B | 0.9500 | O5S2—C6S2 | 1.407 (17) |
C17A—H17A | 0.9800 | C6S2—H6SC | 0.9900 |
C17A—H17B | 0.9800 | C6S2—H6SD | 0.9900 |
C17A—H17C | 0.9800 | C6S2—C7S2 | 1.471 (17) |
C6A—H6A | 0.9500 | C7S2—H7SC | 0.9900 |
C6A—C7A | 1.388 (3) | C7S2—H7SD | 0.9900 |
C9A—C8A | 1.408 (3) | C7S2—O8S2 | 1.426 (14) |
C17B—H17D | 0.9800 | C9S1—H9SA | 0.9800 |
C17B—H17E | 0.9800 | C9S1—H9SB | 0.9800 |
C17B—H17F | 0.9800 | C9S1—H9SC | 0.9800 |
O1B—Cu1—Cu1i | 89.34 (3) | H18A—C18A—H18C | 109.5 |
O1B—Cu1—O2Bi | 168.92 (5) | H18B—C18A—H18C | 109.5 |
O1B—Cu1—O1A | 90.57 (5) | C16B—C15B—C18B | 119.69 (19) |
O1B—Cu1—O2Ai | 87.70 (5) | C14B—C15B—C16B | 119.80 (19) |
O1B—Cu1—O10S | 97.42 (5) | C14B—C15B—C18B | 120.51 (19) |
O2Bi—Cu1—Cu1i | 79.58 (3) | C15B—C14B—H14B | 119.4 |
O2Bi—Cu1—O2Ai | 90.74 (5) | C15B—C14B—C13B | 121.24 (18) |
O2Bi—Cu1—O10S | 93.65 (5) | C13B—C14B—H14B | 119.4 |
O1A—Cu1—Cu1i | 88.07 (3) | C6A—C7A—H7A | 119.6 |
O1A—Cu1—O2Bi | 88.85 (5) | C8A—C7A—C6A | 120.85 (17) |
O1A—Cu1—O2Ai | 168.82 (5) | C8A—C7A—H7A | 119.6 |
O1A—Cu1—O10S | 95.82 (5) | C9A—C8A—H8A | 119.3 |
O2Ai—Cu1—Cu1i | 80.87 (3) | C7A—C8A—C9A | 121.44 (18) |
O2Ai—Cu1—O10S | 95.36 (5) | C7A—C8A—H8A | 119.3 |
O10S—Cu1—Cu1i | 172.15 (4) | C12B—C13B—H13B | 120.1 |
C3B—O1B—Cu1 | 118.18 (10) | C14B—C13B—C12B | 119.72 (19) |
C3B—O2B—Cu1i | 128.64 (10) | C14B—C13B—H13B | 120.1 |
C3A—O1A—Cu1 | 119.63 (10) | O5S1—C6S1—H6SA | 109.8 |
C3A—O2A—Cu1i | 127.34 (10) | O5S1—C6S1—H6SB | 109.8 |
Cu1—O10S—H10A | 128.2 (12) | O5S1—C6S1—C7S1 | 109.2 (6) |
Cu1—O10S—H10B | 126.1 (13) | H6SA—C6S1—H6SB | 108.3 |
H10A—O10S—H10B | 104.9 (7) | C7S1—C6S1—H6SA | 109.8 |
C9B—N10B—C11B | 128.08 (14) | C7S1—C6S1—H6SB | 109.8 |
C9B—N10B—H10C | 113.6 (14) | C14A—C13A—H13A | 119.9 |
C11B—N10B—H10C | 116.1 (15) | C14A—C13A—C12A | 120.19 (19) |
C3S1—O2S1—C1S1 | 116.0 (10) | C12A—C13A—H13A | 119.9 |
O1B—C3B—O2B | 123.71 (14) | C11A—C12A—H12A | 120.2 |
O1B—C3B—C4B | 117.85 (13) | C13A—C12A—C11A | 119.6 (2) |
O2B—C3B—C4B | 118.43 (13) | C13A—C12A—H12A | 120.2 |
N10B—C9B—C4B | 120.34 (14) | O2S1—C3S1—H3SA | 109.4 |
N10B—C9B—C8B | 122.13 (15) | O2S1—C3S1—H3SB | 109.4 |
C8B—C9B—C4B | 117.53 (15) | O2S1—C3S1—C4S1 | 111.3 (7) |
O1A—C3A—O2A | 123.41 (15) | H3SA—C3S1—H3SB | 108.0 |
O1A—C3A—C4A | 118.05 (14) | C4S1—C3S1—H3SA | 109.4 |
O2A—C3A—C4A | 118.53 (14) | C4S1—C3S1—H3SB | 109.4 |
C5A—C4A—C3A | 117.47 (15) | O8S1—C7S1—C6S1 | 110.1 (5) |
C5A—C4A—C9A | 119.10 (16) | O8S1—C7S1—H7SA | 109.6 |
C9A—C4A—C3A | 123.33 (15) | O8S1—C7S1—H7SB | 109.6 |
C9B—C4B—C3B | 123.03 (14) | C6S1—C7S1—H7SA | 109.6 |
C5B—C4B—C3B | 117.28 (14) | C6S1—C7S1—H7SB | 109.6 |
C5B—C4B—C9B | 119.64 (14) | H7SA—C7S1—H7SB | 108.1 |
C6S1—O5S1—C4S1 | 113.8 (4) | C15B—C18B—H18D | 109.5 |
C16B—C11B—N10B | 118.49 (15) | C15B—C18B—H18E | 109.5 |
C12B—C11B—N10B | 120.86 (16) | C15B—C18B—H18F | 109.5 |
C12B—C11B—C16B | 120.58 (16) | H18D—C18B—H18E | 109.5 |
C9B—C8B—H8B | 119.5 | H18D—C18B—H18F | 109.5 |
C7B—C8B—C9B | 121.08 (16) | H18E—C18B—H18F | 109.5 |
C7B—C8B—H8B | 119.5 | O2S1—C1S1—H1SA | 109.5 |
C4B—C5B—H5B | 119.1 | O2S1—C1S1—H1SB | 109.5 |
C6B—C5B—C4B | 121.86 (16) | O2S1—C1S1—H1SC | 109.5 |
C6B—C5B—H5B | 119.1 | H1SA—C1S1—H1SB | 109.5 |
C4A—C5A—H5A | 119.0 | H1SA—C1S1—H1SC | 109.5 |
C6A—C5A—C4A | 121.92 (17) | H1SB—C1S1—H1SC | 109.5 |
C6A—C5A—H5A | 119.0 | O5S1—C4S1—C3S1 | 108.0 (4) |
C9A—N10A—C11A | 129.73 (17) | O5S1—C4S1—H4SA | 110.1 |
C9A—N10A—H10D | 111.9 (16) | O5S1—C4S1—H4SB | 110.1 |
C11A—N10A—H10D | 118.3 (16) | C3S1—C4S1—H4SA | 110.1 |
C15A—C16A—C17A | 120.49 (17) | C3S1—C4S1—H4SB | 110.1 |
C11A—C16A—C15A | 119.10 (17) | H4SA—C4S1—H4SB | 108.4 |
C11A—C16A—C17A | 120.41 (16) | H9SD—C9S2—H9SE | 109.5 |
C9S1—O8S1—C7S1 | 112.6 (8) | H9SD—C9S2—H9SF | 109.5 |
C11B—C16B—C17B | 121.71 (15) | H9SE—C9S2—H9SF | 109.5 |
C11B—C16B—C15B | 118.49 (16) | O8S2—C9S2—H9SD | 109.5 |
C15B—C16B—C17B | 119.78 (17) | O8S2—C9S2—H9SE | 109.5 |
C16A—C15A—C18A | 121.28 (17) | O8S2—C9S2—H9SF | 109.5 |
C14A—C15A—C16A | 119.14 (18) | C3S2—O2S2—C1S2 | 121 (2) |
C14A—C15A—C18A | 119.57 (17) | O2S2—C3S2—H3SC | 109.1 |
C5B—C6B—H6B | 120.7 | O2S2—C3S2—H3SD | 109.1 |
C5B—C6B—C7B | 118.52 (17) | O2S2—C3S2—C4S2 | 112.4 (15) |
C7B—C6B—H6B | 120.7 | H3SC—C3S2—H3SD | 107.9 |
C8B—C7B—C6B | 121.35 (16) | C4S2—C3S2—H3SC | 109.1 |
C8B—C7B—H7B | 119.3 | C4S2—C3S2—H3SD | 109.1 |
C6B—C7B—H7B | 119.3 | O2S2—C1S2—H1SD | 109.5 |
C16A—C17A—H17A | 109.5 | O2S2—C1S2—H1SE | 109.5 |
C16A—C17A—H17B | 109.5 | O2S2—C1S2—H1SF | 109.5 |
C16A—C17A—H17C | 109.5 | H1SD—C1S2—H1SE | 109.5 |
H17A—C17A—H17B | 109.5 | H1SD—C1S2—H1SF | 109.5 |
H17A—C17A—H17C | 109.5 | H1SE—C1S2—H1SF | 109.5 |
H17B—C17A—H17C | 109.5 | C3S2—C4S2—H4SC | 109.5 |
C5A—C6A—H6A | 120.6 | C3S2—C4S2—H4SD | 109.5 |
C5A—C6A—C7A | 118.74 (17) | H4SC—C4S2—H4SD | 108.1 |
C7A—C6A—H6A | 120.6 | O5S2—C4S2—C3S2 | 110.6 (9) |
N10A—C9A—C4A | 119.92 (16) | O5S2—C4S2—H4SC | 109.5 |
N10A—C9A—C8A | 122.18 (17) | O5S2—C4S2—H4SD | 109.5 |
C8A—C9A—C4A | 117.82 (17) | C4S2—O5S2—C6S2 | 114.8 (10) |
C16B—C17B—H17D | 109.5 | O5S2—C6S2—H6SC | 109.3 |
C16B—C17B—H17E | 109.5 | O5S2—C6S2—H6SD | 109.3 |
C16B—C17B—H17F | 109.5 | O5S2—C6S2—C7S2 | 111.7 (14) |
H17D—C17B—H17E | 109.5 | H6SC—C6S2—H6SD | 107.9 |
H17D—C17B—H17F | 109.5 | C7S2—C6S2—H6SC | 109.3 |
H17E—C17B—H17F | 109.5 | C7S2—C6S2—H6SD | 109.3 |
C16A—C11A—N10A | 117.43 (17) | C6S2—C7S2—H7SC | 110.4 |
C12A—C11A—N10A | 121.68 (19) | C6S2—C7S2—H7SD | 110.4 |
C12A—C11A—C16A | 120.71 (18) | H7SC—C7S2—H7SD | 108.6 |
C11B—C12B—H12B | 119.9 | O8S2—C7S2—C6S2 | 106.5 (10) |
C13B—C12B—C11B | 120.15 (19) | O8S2—C7S2—H7SC | 110.4 |
C13B—C12B—H12B | 119.9 | O8S2—C7S2—H7SD | 110.4 |
C15A—C14A—H14A | 119.4 | C9S2—O8S2—C7S2 | 117.0 (13) |
C13A—C14A—C15A | 121.22 (18) | O8S1—C9S1—H9SA | 109.5 |
C13A—C14A—H14A | 119.4 | O8S1—C9S1—H9SB | 109.5 |
C15A—C18A—H18A | 109.5 | O8S1—C9S1—H9SC | 109.5 |
C15A—C18A—H18B | 109.5 | H9SA—C9S1—H9SB | 109.5 |
C15A—C18A—H18C | 109.5 | H9SA—C9S1—H9SC | 109.5 |
H18A—C18A—H18B | 109.5 | H9SB—C9S1—H9SC | 109.5 |
Cu1—O1B—C3B—O2B | −8.6 (2) | C5B—C6B—C7B—C8B | −1.7 (3) |
Cu1—O1B—C3B—C4B | 170.41 (10) | C5A—C4A—C9A—N10A | −179.92 (18) |
Cu1i—O2B—C3B—O1B | 9.2 (2) | C5A—C4A—C9A—C8A | 3.2 (3) |
Cu1i—O2B—C3B—C4B | −169.80 (10) | C5A—C6A—C7A—C8A | 3.2 (3) |
Cu1—O1A—C3A—O2A | 10.2 (2) | N10A—C9A—C8A—C7A | −178.9 (2) |
Cu1—O1A—C3A—C4A | −168.37 (10) | N10A—C11A—C12A—C13A | −176.3 (2) |
Cu1i—O2A—C3A—O1A | −8.7 (2) | C16A—C15A—C14A—C13A | −2.0 (3) |
Cu1i—O2A—C3A—C4A | 169.93 (10) | C16A—C11A—C12A—C13A | −1.2 (3) |
O1B—C3B—C4B—C9B | 179.72 (14) | C16B—C11B—C12B—C13B | 1.1 (3) |
O1B—C3B—C4B—C5B | −3.1 (2) | C16B—C15B—C14B—C13B | 1.0 (3) |
O2B—C3B—C4B—C9B | −1.2 (2) | C15A—C16A—C11A—N10A | 173.66 (18) |
O2B—C3B—C4B—C5B | 176.01 (15) | C15A—C16A—C11A—C12A | −1.6 (3) |
O1A—C3A—C4A—C5A | −5.4 (2) | C15A—C14A—C13A—C12A | −0.8 (3) |
O1A—C3A—C4A—C9A | 171.06 (16) | C17A—C16A—C15A—C14A | −177.50 (17) |
O2A—C3A—C4A—C5A | 175.93 (14) | C17A—C16A—C15A—C18A | 3.5 (3) |
O2A—C3A—C4A—C9A | −7.6 (2) | C17A—C16A—C11A—N10A | −5.6 (3) |
N10B—C9B—C4B—C3B | −3.1 (2) | C17A—C16A—C11A—C12A | 179.1 (2) |
N10B—C9B—C4B—C5B | 179.74 (15) | C6A—C7A—C8A—C9A | −1.2 (3) |
N10B—C9B—C8B—C7B | 179.34 (17) | C9A—C4A—C5A—C6A | −1.2 (3) |
N10B—C11B—C16B—C17B | 4.4 (2) | C9A—N10A—C11A—C16A | 144.7 (2) |
N10B—C11B—C16B—C15B | −177.08 (16) | C9A—N10A—C11A—C12A | −40.0 (4) |
N10B—C11B—C12B—C13B | 177.97 (18) | C17B—C16B—C15B—C14B | 177.61 (19) |
O2S1—C3S1—C4S1—O5S1 | 58.7 (11) | C17B—C16B—C15B—C18B | −2.4 (3) |
C3B—C4B—C5B—C6B | −176.76 (17) | C11A—N10A—C9A—C4A | 174.3 (2) |
C9B—N10B—C11B—C16B | −124.92 (18) | C11A—N10A—C9A—C8A | −8.9 (4) |
C9B—N10B—C11B—C12B | 58.1 (3) | C11A—C16A—C15A—C14A | 3.2 (3) |
C9B—C4B—C5B—C6B | 0.5 (3) | C11A—C16A—C15A—C18A | −175.80 (18) |
C9B—C8B—C7B—C6B | 1.3 (3) | C12B—C11B—C16B—C17B | −178.61 (17) |
C3A—C4A—C5A—C6A | 175.39 (15) | C12B—C11B—C16B—C15B | −0.1 (3) |
C3A—C4A—C9A—N10A | 3.7 (3) | C14A—C13A—C12A—C11A | 2.4 (4) |
C3A—C4A—C9A—C8A | −173.24 (17) | C18A—C15A—C14A—C13A | 177.00 (19) |
C4A—C5A—C6A—C7A | −2.0 (3) | C15B—C14B—C13B—C12B | 0.0 (4) |
C4A—C9A—C8A—C7A | −2.0 (3) | C6S1—O5S1—C4S1—C3S1 | −178.1 (5) |
C4B—C9B—C8B—C7B | 0.0 (3) | C18B—C15B—C14B—C13B | −179.0 (2) |
C4B—C5B—C6B—C7B | 0.8 (3) | C1S1—O2S1—C3S1—C4S1 | 171.1 (12) |
O5S1—C6S1—C7S1—O8S1 | −67.3 (7) | C4S1—O5S1—C6S1—C7S1 | 175.2 (4) |
C11B—N10B—C9B—C4B | 171.23 (16) | O2S2—C3S2—C4S2—O5S2 | −64 (2) |
C11B—N10B—C9B—C8B | −8.1 (3) | C3S2—C4S2—O5S2—C6S2 | 176.1 (11) |
C11B—C16B—C15B—C14B | −0.9 (3) | C1S2—O2S2—C3S2—C4S2 | −163 (3) |
C11B—C16B—C15B—C18B | 179.1 (2) | C4S2—O5S2—C6S2—C7S2 | −164.7 (10) |
C11B—C12B—C13B—C14B | −1.0 (3) | O5S2—C6S2—C7S2—O8S2 | 68.1 (17) |
C8B—C9B—C4B—C3B | 176.22 (15) | C6S2—C7S2—O8S2—C9S2 | 171.6 (16) |
C8B—C9B—C4B—C5B | −0.9 (2) | C9S1—O8S1—C7S1—C6S1 | 172.0 (6) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
N10A—H10D···O2A | 0.86 (3) | 1.86 (3) | 2.604 (2) | 143 (2) |
N10B—H10C···O2B | 0.89 (2) | 1.87 (2) | 2.6065 (18) | 139 (2) |
Coordinates are unavailable for entry MPANCU10. There are two values per structure, corresponding to the two mefenamate units in the asymmetric unit as denoted A and B in our atom-numbering scheme. |
This work | MPANCU20 | SUTPIG | ||||
Space group | P21/n | P21/c | P1 | |||
O1—C3—C4—C9 | 171.1 (2) | 179.7 (1) | 170.98 | 179.70 | 153 (1) | 180 (1) |
C4—C9—N10—C11 | 174.3 (2) | 171.2 (2) | -166.40 | 171.56 | 171 (1) | 172 (1) |
C9—N10—C11—C16 | 144.7 (2) | -124.9 (2) | -155.25 | -109.34 | -107 (2) | 135 (2) |
Cu—Omefenamate | 1.961 (1) | 1.954 (1) | 1.9737 | 1.9605 | 1.972 (7) | 1.949 (7) |
Cu—Osolvent | 2.108 (1) | 2.1561 | 2.17 (1) | |||
Cu···Cu | 2.6126 (4) | 2.6120 | 2.627 (3) |