Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl­enedi­amine and non-coordinated benzoate

Qadir, A.M.; Kansiz, S.; Rosair, G.M.; Dege, N.; Iskenderov, T.S.

doi:10.1107/S2056989019016669

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate

A. M. Qadir, S. Kansiz, G. M. Rosair, N. Dege and T. S. Iskenderov

The asymmetric unit of the title compound contains two diaquabis(ethylenediamine)copper(II) cations and four nitrobenzoate anions. These are connected into three-molecule aggregates via N—H

O and O—H

O hydrogen bonds. The anions are disordered and modelled in two orientations. The major conformations have occupancies of 57, 59, 60 and 79%

Keywords: crystal structure; copper(II); ethylenediamine; 2-nitrobenzoate; Hirshfeld surface.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019016669/lh5937sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989019016669/lh5937Isup2.hkl Contains datablock I

CCDC reference: 1909170

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.056
wR factor = 0.138
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.490
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.95 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.8 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.6 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
PLAT314_ALERT_2_C Small Angle for H2O: Metal-O2W      -H2WA      .      82.89 Degree
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0105 Ang.
PLAT355_ALERT_3_C Long   O-H (X0.82,N0.98A)  O2W      - H2WB     .       1.07 Ang.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.134 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage         68 %
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          9 Check
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  1.03A   From N1A            -0.46 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H6H              -0.31 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         96 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         96 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         24 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      37.99 Why ?
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          6 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          5 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          4 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  2  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  3  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  4  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  5  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  7  )       100% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  8  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  6  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  1  )       9.62 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  2  )       9.46 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  3  )      12.70 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  4  )       9.15 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  5  )       6.85 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  6  )       6.38 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  7  )       6.54 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  8  )       3.30 Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         24 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3 Note
              C7 H4 N O4
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4 Note
              C7 H4 N O4
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5 Note
              C7 H4 N O4
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          8 Note
              C7 H4 N O4
PLAT794_ALERT_5_G Tentative Bond Valency for Cu1A      (II)      .       2.04 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cu1B      (II)      .       2.11 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1750 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         34 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          6 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
  16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  38 ALERT level G = General information/check it is not something unexpected

   1 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
  15 ALERT type 3 Indicator that the structure quality may be low
  21 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Diaquabis(ethylenediamine-κ²N,N')copper(II) bis(2-nitrobenzoate) top

Crystal data top

[Cu(C₂H₈N₂)₂(H₂O)₂](C₇H₄NO₄)₂	F(000) = 2296
M_r = 552.00	D_x = 1.559 Mg m⁻³
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
a = 26.7742 (16) Å	Cell parameters from 9966 reflections
b = 20.8916 (14) Å	θ = 3.0–32.0°
c = 8.4254 (5) Å	µ = 0.99 mm⁻¹
β = 93.460 (3)°	T = 100 K
V = 4704.2 (5) Å³	Block, violet
Z = 8	0.52 × 0.32 × 0.3 mm

Data collection top

Bruker APEXII CCD diffractometer	13693 independent reflections
Radiation source: sealed tube	11671 reflections with I > 2σ(I)
Detector resolution: 8 pixels mm^-1	R_int = 0.038
φ and ω scans	θ_max = 32.0°, θ_min = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2013)	h = −36→39
T_min = 0.593, T_max = 0.746	k = −31→30
44253 measured reflections	l = −12→12

Refinement top

Refinement on F²	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.056	w = 1/[σ²(F_o²) + (0.0259P)² + 37.9856P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.138	(Δ/σ)_max = 0.001
S = 1.07	Δρ_max = 0.95 e Å⁻³
13693 reflections	Δρ_min = −0.86 e Å⁻³
1026 parameters	Absolute structure: Refined as an inversion twin
1750 restraints	Absolute structure parameter: 0.49 (2)

Special details top

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. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
N1A	0.5784 (2)	0.3461 (2)	0.2462 (6)	0.0126 (10)
H1AA	0.598599	0.365256	0.322980	0.015*
H1AB	0.580381	0.302964	0.260497	0.015*
Cu1A	0.50809 (3)	0.37528 (4)	0.26174 (6)	0.01011 (15)
N2A	0.5082 (2)	0.3874 (3)	0.0210 (6)	0.0126 (10)
H2AA	0.479364	0.371858	−0.027100	0.015*
H2AB	0.510626	0.429707	−0.003059	0.015*
N3A	0.4375 (2)	0.4064 (2)	0.2787 (6)	0.0117 (10)
H3AA	0.436302	0.449744	0.268600	0.014*
H3AB	0.417125	0.388898	0.199895	0.014*
N4A	0.5077 (2)	0.3610 (3)	0.4985 (6)	0.0111 (9)
H4AA	0.504922	0.318407	0.519411	0.013*
H4AB	0.536709	0.375501	0.547333	0.013*
C11A	0.5949 (3)	0.3633 (4)	0.0863 (9)	0.0162 (13)
H11A	0.623899	0.336646	0.060565	0.019*
H11B	0.605194	0.408813	0.084818	0.019*
C12A	0.5518 (2)	0.3521 (3)	−0.0344 (7)	0.0118 (10)
H12A	0.560315	0.367889	−0.140232	0.014*
H12B	0.544170	0.305798	−0.042989	0.014*
C13A	0.4207 (3)	0.3872 (4)	0.4358 (9)	0.0145 (12)
H13A	0.409686	0.341955	0.432968	0.017*
H13B	0.392168	0.414162	0.464280	0.017*
C14A	0.4648 (2)	0.3958 (3)	0.5584 (7)	0.0147 (11)
H14A	0.472947	0.441765	0.571734	0.018*
H14B	0.456297	0.378310	0.662588	0.018*
C1D	0.3508 (2)	0.3417 (3)	−0.2268 (7)	0.0171 (4)	0.572 (13)
C2D	0.3305 (5)	0.3975 (4)	−0.2818 (15)	0.0177 (5)	0.572 (13)
C3D	0.2951 (4)	0.4012 (6)	−0.4118 (13)	0.0180 (5)	0.572 (13)
H3D	0.281173	0.441178	−0.445140	0.022*	0.572 (13)
C4D	0.2814 (4)	0.3459 (7)	−0.4887 (12)	0.0179 (6)	0.572 (13)
H4D	0.256900	0.347113	−0.575055	0.021*	0.572 (13)
C5D	0.3017 (4)	0.2907 (6)	−0.4444 (12)	0.0177 (6)	0.572 (13)
H5D	0.292427	0.253116	−0.502416	0.021*	0.572 (13)
C6D	0.3366 (5)	0.2860 (5)	−0.3142 (13)	0.0175 (5)	0.572 (13)
H6D	0.350725	0.245659	−0.284658	0.021*	0.572 (13)
C7D	0.3826 (2)	0.3304 (3)	−0.0777 (7)	0.0165 (4)	0.572 (13)
N8D	0.3502 (4)	0.4560 (4)	−0.2127 (12)	0.0181 (6)	0.572 (13)
O71D	0.4229 (6)	0.2993 (13)	−0.096 (2)	0.0165 (9)	0.572 (13)
O72D	0.3693 (4)	0.3535 (7)	0.0484 (12)	0.0155 (9)	0.572 (13)
O81D	0.3947 (3)	0.4573 (5)	−0.1649 (12)	0.0191 (10)	0.572 (13)
O82D	0.3215 (3)	0.5017 (4)	−0.2149 (12)	0.0208 (10)	0.572 (13)
C1E	0.3508 (2)	0.3417 (3)	−0.2268 (7)	0.0171 (4)	0.428 (13)
C2E	0.3347 (7)	0.4043 (5)	−0.263 (2)	0.0177 (5)	0.428 (13)
C3E	0.3013 (5)	0.4194 (7)	−0.3942 (16)	0.0178 (6)	0.428 (13)
H3E	0.290727	0.462277	−0.412375	0.021*	0.428 (13)
C4E	0.2844 (5)	0.3710 (8)	−0.4958 (15)	0.0179 (6)	0.428 (13)
H4E	0.262588	0.380241	−0.586108	0.021*	0.428 (13)
C5E	0.2989 (5)	0.3119 (8)	−0.4652 (16)	0.0177 (6)	0.428 (13)
H5E	0.286754	0.278559	−0.533919	0.021*	0.428 (13)
C6E	0.3315 (6)	0.2964 (6)	−0.3355 (17)	0.0175 (5)	0.428 (13)
H6E	0.341044	0.252887	−0.320593	0.021*	0.428 (13)
C7E	0.3826 (2)	0.3304 (3)	−0.0777 (7)	0.0165 (4)	0.428 (13)
N8E	0.3549 (5)	0.4602 (6)	−0.1759 (17)	0.0182 (6)	0.428 (13)
O71E	0.4244 (8)	0.3014 (17)	−0.085 (3)	0.0165 (10)	0.428 (13)
O72E	0.3622 (5)	0.3489 (10)	0.0442 (16)	0.0156 (10)	0.428 (13)
O81E	0.3978 (4)	0.4578 (7)	−0.1178 (15)	0.0185 (10)	0.428 (13)
O82E	0.3282 (5)	0.5073 (5)	−0.1606 (16)	0.0203 (10)	0.428 (13)
N1B	0.5666 (2)	0.1555 (3)	0.7183 (6)	0.0148 (10)
H1BA	0.567545	0.199005	0.720657	0.018*
H1BB	0.587203	0.140328	0.799573	0.018*
Cu1B	0.49668 (3)	0.12486 (4)	0.74192 (6)	0.01311 (18)
N2B	0.4957 (2)	0.1094 (3)	0.5015 (6)	0.0140 (10)
H2BA	0.496262	0.066684	0.480538	0.017*
H2BB	0.467456	0.126368	0.452622	0.017*
N3B	0.4264 (2)	0.0950 (3)	0.7658 (6)	0.0141 (10)
H3BA	0.405717	0.111828	0.686888	0.017*
H3BB	0.424948	0.051583	0.758559	0.017*
N4B	0.4984 (2)	0.1396 (3)	0.9805 (6)	0.0136 (10)
H4BA	0.527141	0.123326	1.027803	0.016*
H4BB	0.497220	0.182217	1.001913	0.016*
C11B	0.5830 (3)	0.1318 (3)	0.5646 (9)	0.0154 (13)
H11C	0.591797	0.085852	0.573045	0.019*
H11D	0.612888	0.155762	0.534459	0.019*
C12B	0.5411 (3)	0.1412 (3)	0.4428 (7)	0.0171 (13)
H12C	0.549669	0.122034	0.340388	0.021*
H12D	0.534752	0.187439	0.425888	0.021*
C13B	0.4103 (3)	0.1158 (4)	0.9221 (9)	0.0161 (13)
H13C	0.381676	0.089673	0.953369	0.019*
H13D	0.399889	0.161305	0.917818	0.019*
C14B	0.4548 (3)	0.1071 (4)	1.0404 (8)	0.0221 (14)
H14C	0.447085	0.125292	1.144595	0.027*
H14D	0.462008	0.060904	1.055028	0.027*
C1B	0.6625 (2)	0.4018 (2)	0.7429 (6)	0.0102 (4)	0.591 (19)
C2B	0.6758 (2)	0.3377 (2)	0.7682 (6)	0.0106 (4)	0.591 (19)
C3B	0.7066 (4)	0.3136 (4)	0.8906 (10)	0.0107 (5)	0.591 (19)
H3B	0.713114	0.269087	0.901114	0.013*	0.591 (19)
C4B	0.7276 (4)	0.3579 (5)	0.9978 (10)	0.0108 (5)	0.591 (19)
H4B	0.750458	0.344503	1.081797	0.013*	0.591 (19)
C5B	0.7145 (4)	0.4224 (5)	0.9804 (11)	0.0107 (5)	0.591 (19)
H5B	0.728121	0.452487	1.055735	0.013*	0.591 (19)
C6B	0.6825 (5)	0.4438 (4)	0.8574 (12)	0.0106 (5)	0.591 (19)
H6B	0.674071	0.487955	0.850870	0.013*	0.591 (19)
C7B	0.6310 (7)	0.4229 (13)	0.5960 (10)	0.0102 (5)	0.591 (19)
N8B	0.6529 (4)	0.2899 (4)	0.6573 (11)	0.0111 (5)	0.591 (19)
O71B	0.6474 (5)	0.4129 (6)	0.4634 (13)	0.0105 (9)	0.591 (19)
O72B	0.5899 (4)	0.4499 (6)	0.6186 (14)	0.0098 (9)	0.591 (19)
O81B	0.6092 (4)	0.2968 (6)	0.6063 (12)	0.0109 (9)	0.591 (19)
O82B	0.6781 (3)	0.2426 (4)	0.6213 (12)	0.0131 (9)	0.591 (19)
C1G	0.6625 (2)	0.4018 (2)	0.7429 (6)	0.0102 (4)	0.409 (19)
C2G	0.6758 (2)	0.3377 (2)	0.7682 (6)	0.0106 (4)	0.409 (19)
C3G	0.7112 (6)	0.3263 (7)	0.8914 (15)	0.0108 (5)	0.409 (19)
H3G	0.723105	0.283923	0.909890	0.013*	0.409 (19)
C4G	0.7297 (5)	0.3758 (7)	0.9888 (16)	0.0110 (5)	0.409 (19)
H4G	0.754418	0.366033	1.070851	0.013*	0.409 (19)
C5G	0.7137 (6)	0.4388 (7)	0.9714 (16)	0.0108 (5)	0.409 (19)
H5G	0.725074	0.471568	1.042973	0.013*	0.409 (19)
C6G	0.6801 (8)	0.4509 (5)	0.8428 (18)	0.0105 (5)	0.409 (19)
H6G	0.668933	0.493466	0.822825	0.013*	0.409 (19)
C7G	0.6322 (10)	0.4214 (18)	0.5917 (14)	0.0101 (5)	0.409 (19)
N8G	0.6527 (5)	0.2851 (5)	0.6764 (16)	0.0111 (5)	0.409 (19)
O71G	0.6525 (7)	0.4050 (8)	0.4693 (18)	0.0103 (10)	0.409 (19)
O72G	0.5939 (6)	0.4560 (8)	0.603 (2)	0.0097 (10)	0.409 (19)
O81G	0.6082 (5)	0.2910 (9)	0.6290 (18)	0.0112 (10)	0.409 (19)
O82G	0.6783 (4)	0.2361 (5)	0.6735 (18)	0.0128 (10)	0.409 (19)
C1A	0.3417 (2)	0.1623 (2)	0.2578 (6)	0.0152 (4)	0.601 (9)
C2A	0.3179 (5)	0.1062 (4)	0.2068 (14)	0.0158 (5)	0.601 (9)
C3A	0.2819 (4)	0.1031 (5)	0.0828 (11)	0.0157 (6)	0.601 (9)
H3A	0.265887	0.063868	0.053660	0.019*	0.601 (9)
C4A	0.2702 (4)	0.1593 (5)	0.0027 (11)	0.0159 (6)	0.601 (9)
H4A	0.245408	0.159014	−0.083011	0.019*	0.601 (9)
C5A	0.2941 (4)	0.2164 (5)	0.0459 (11)	0.0157 (6)	0.601 (9)
H5A	0.286164	0.254408	−0.012146	0.019*	0.601 (9)
C6A	0.3296 (5)	0.2183 (4)	0.1730 (12)	0.0154 (5)	0.601 (9)
H6A	0.345530	0.257556	0.202300	0.018*	0.601 (9)
C7A	0.3746 (5)	0.1699 (8)	0.4095 (10)	0.0153 (6)	0.601 (9)
N8A	0.3354 (3)	0.0455 (4)	0.2762 (11)	0.0171 (6)	0.601 (9)
O71A	0.3590 (4)	0.1453 (4)	0.5321 (10)	0.0160 (9)	0.601 (9)
O72A	0.4171 (4)	0.1964 (5)	0.3989 (16)	0.0155 (10)	0.601 (9)
O81A	0.3057 (3)	0.0005 (3)	0.2881 (11)	0.0202 (9)	0.601 (9)
O82A	0.3802 (3)	0.0417 (4)	0.3236 (10)	0.0193 (9)	0.601 (9)
C1F	0.3417 (2)	0.1623 (2)	0.2578 (6)	0.0152 (4)	0.399 (9)
C2F	0.3231 (7)	0.1000 (4)	0.225 (2)	0.0159 (5)	0.399 (9)
C3F	0.2893 (6)	0.0852 (7)	0.0989 (16)	0.0159 (6)	0.399 (9)
H3F	0.277381	0.042728	0.083386	0.019*	0.399 (9)
C4F	0.2734 (6)	0.1340 (7)	−0.0043 (16)	0.0159 (6)	0.399 (9)
H4F	0.250795	0.125302	−0.092963	0.019*	0.399 (9)
C5F	0.2910 (6)	0.1957 (7)	0.0244 (16)	0.0157 (6)	0.399 (9)
H5F	0.279348	0.229331	−0.044119	0.019*	0.399 (9)
C6F	0.3252 (7)	0.2097 (6)	0.1502 (17)	0.0154 (6)	0.399 (9)
H6F	0.337521	0.252187	0.163207	0.018*	0.399 (9)
C7F	0.3737 (7)	0.1752 (12)	0.4088 (13)	0.0153 (6)	0.399 (9)
N8F	0.3431 (4)	0.0451 (5)	0.3204 (16)	0.0169 (6)	0.399 (9)
O71F	0.3543 (5)	0.1626 (6)	0.5361 (15)	0.0152 (10)	0.399 (9)
O72F	0.4133 (6)	0.2073 (7)	0.393 (2)	0.0154 (10)	0.399 (9)
O81F	0.3166 (4)	−0.0008 (5)	0.3512 (16)	0.0190 (9)	0.399 (9)
O82F	0.3868 (4)	0.0483 (6)	0.3765 (15)	0.0187 (10)	0.399 (9)
C1C	0.6565 (2)	0.0820 (2)	1.2352 (7)	0.0121 (4)	0.794 (10)
C2C	0.6821 (3)	0.1344 (3)	1.3002 (9)	0.0125 (5)	0.794 (10)
C3C	0.7183 (3)	0.1298 (3)	1.4243 (8)	0.0126 (5)	0.794 (10)
H3C	0.734927	0.167092	1.464820	0.015*	0.794 (10)
C4C	0.7299 (3)	0.0706 (4)	1.4880 (8)	0.0126 (5)	0.794 (10)
H4C	0.755042	0.066097	1.571790	0.015*	0.794 (10)
C5C	0.7036 (3)	0.0167 (3)	1.4261 (8)	0.0124 (5)	0.794 (10)
H5C	0.710592	−0.024318	1.470813	0.015*	0.794 (10)
C6C	0.6679 (4)	0.0225 (3)	1.3015 (9)	0.0121 (5)	0.794 (10)
H6C	0.650997	−0.014499	1.260819	0.014*	0.794 (10)
C7C	0.6219 (4)	0.0840 (7)	1.0855 (12)	0.0123 (5)	0.794 (10)
N8C	0.6677 (3)	0.1993 (3)	1.2447 (8)	0.0133 (5)	0.794 (10)
O71C	0.5823 (3)	0.0503 (3)	1.0884 (10)	0.0129 (9)	0.794 (10)
O72C	0.6380 (3)	0.1118 (3)	0.9677 (8)	0.0142 (9)	0.794 (10)
O81C	0.6224 (2)	0.2084 (2)	1.2129 (7)	0.0151 (8)	0.794 (10)
O82C	0.7004 (2)	0.2407 (2)	1.2412 (7)	0.0172 (8)	0.794 (10)
C1H	0.6565 (2)	0.0820 (2)	1.2352 (7)	0.0121 (4)	0.206 (10)
C2H	0.6740 (11)	0.1416 (6)	1.285 (3)	0.0126 (5)	0.206 (10)
C3H	0.7100 (10)	0.1454 (11)	1.409 (3)	0.0126 (5)	0.206 (10)
H3H	0.725396	0.185376	1.433505	0.015*	0.206 (10)
C4H	0.7237 (10)	0.0926 (12)	1.497 (3)	0.0126 (6)	0.206 (10)
H4H	0.746643	0.096325	1.586691	0.015*	0.206 (10)
C5H	0.7034 (11)	0.0325 (11)	1.451 (3)	0.0124 (6)	0.206 (10)
H5H	0.713171	−0.004612	1.510462	0.015*	0.206 (10)
C6H	0.6692 (15)	0.0272 (8)	1.321 (4)	0.0122 (5)	0.206 (10)
H6H	0.654864	−0.013013	1.291386	0.015*	0.206 (10)
C7H	0.6201 (15)	0.082 (3)	1.088 (4)	0.0124 (5)	0.206 (10)
N8H	0.6538 (8)	0.2019 (8)	1.211 (3)	0.0135 (6)	0.206 (10)
O71H	0.5758 (9)	0.0596 (13)	1.097 (4)	0.0124 (10)	0.206 (10)
O72H	0.6288 (10)	0.1206 (12)	0.978 (3)	0.0128 (10)	0.206 (10)
O81H	0.6090 (8)	0.2047 (10)	1.160 (3)	0.0144 (10)	0.206 (10)
O82H	0.6831 (9)	0.2480 (9)	1.210 (3)	0.0151 (9)	0.206 (10)
O1W	0.47408 (19)	0.2612 (2)	0.1831 (6)	0.0168 (10)
H1WA	0.461064	0.235558	0.247176	0.025*
H1WB	0.452828	0.270177	0.107484	0.025*
O2W	0.52864 (19)	0.0129 (2)	0.8172 (6)	0.0156 (9)
H2WA	0.551709	0.034405	0.872122	0.023*
H2WB	0.555603	−0.004257	0.739509	0.023*
O3W	0.47048 (19)	0.2395 (2)	0.6668 (6)	0.0154 (9)
H3WA	0.457633	0.266081	0.728823	0.023*
H3WB	0.443693	0.236396	0.608247	0.023*
O4W	0.53815 (18)	0.4895 (2)	0.3438 (5)	0.0133 (9)
H4WA	0.553913	0.480466	0.431416	0.020*
H4WB	0.558611	0.503253	0.278334	0.020*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
N1A	0.017 (3)	0.013 (2)	0.009 (2)	0.0022 (18)	0.0027 (17)	0.0001 (16)
Cu1A	0.0101 (4)	0.0129 (3)	0.0077 (3)	0.0029 (2)	0.0033 (3)	0.00127 (19)
N2A	0.012 (2)	0.014 (2)	0.012 (2)	0.000 (2)	0.0029 (18)	0.0035 (19)
N3A	0.013 (2)	0.013 (2)	0.009 (2)	0.0027 (17)	0.0003 (17)	−0.0020 (16)
N4A	0.010 (2)	0.012 (2)	0.012 (2)	0.0010 (19)	0.0023 (17)	0.0009 (18)
C11A	0.015 (3)	0.019 (3)	0.015 (3)	−0.001 (2)	0.003 (2)	0.003 (2)
C12A	0.008 (2)	0.019 (3)	0.008 (2)	0.004 (2)	0.0043 (18)	−0.001 (2)
C13A	0.011 (3)	0.017 (3)	0.016 (3)	−0.003 (2)	0.007 (2)	−0.002 (2)
C14A	0.012 (3)	0.022 (3)	0.010 (2)	−0.002 (2)	0.0011 (19)	−0.002 (2)
C1D	0.0134 (7)	0.0233 (8)	0.0143 (7)	−0.0031 (7)	−0.0007 (7)	−0.0010 (7)
C2D	0.0137 (9)	0.0239 (9)	0.0151 (9)	−0.0026 (9)	−0.0010 (9)	−0.0005 (9)
C3D	0.0137 (10)	0.0243 (11)	0.0157 (10)	−0.0028 (10)	−0.0012 (9)	−0.0008 (10)
C4D	0.0134 (11)	0.0242 (11)	0.0158 (11)	−0.0031 (11)	−0.0016 (10)	−0.0011 (11)
C5D	0.0134 (10)	0.0241 (11)	0.0154 (10)	−0.0030 (10)	−0.0016 (10)	−0.0010 (10)
C6D	0.0134 (10)	0.0239 (10)	0.0149 (10)	−0.0031 (9)	−0.0011 (9)	−0.0010 (9)
C7D	0.0137 (8)	0.0219 (8)	0.0135 (8)	−0.0031 (7)	−0.0007 (7)	−0.0014 (7)
N8D	0.0145 (11)	0.0238 (11)	0.0158 (12)	−0.0016 (10)	−0.0010 (11)	0.0003 (11)
O71D	0.0142 (16)	0.0215 (17)	0.0137 (17)	−0.0022 (15)	0.0000 (15)	−0.0023 (16)
O72D	0.0141 (18)	0.0201 (17)	0.0121 (15)	−0.0014 (17)	−0.0014 (15)	−0.0031 (14)
O81D	0.0166 (17)	0.0225 (17)	0.0177 (19)	−0.0033 (16)	−0.0034 (18)	0.0004 (18)
O82D	0.0174 (17)	0.0260 (17)	0.0187 (19)	0.0022 (16)	−0.0016 (17)	−0.0008 (18)
C1E	0.0134 (7)	0.0233 (8)	0.0143 (7)	−0.0031 (7)	−0.0007 (7)	−0.0010 (7)
C2E	0.0137 (9)	0.0239 (9)	0.0152 (9)	−0.0026 (9)	−0.0010 (9)	−0.0005 (9)
C3E	0.0135 (10)	0.0242 (11)	0.0156 (10)	−0.0027 (10)	−0.0013 (10)	−0.0008 (10)
C4E	0.0134 (11)	0.0244 (11)	0.0156 (11)	−0.0028 (11)	−0.0015 (10)	−0.0008 (11)
C5E	0.0134 (10)	0.0241 (11)	0.0153 (10)	−0.0031 (10)	−0.0014 (9)	−0.0009 (10)
C6E	0.0134 (10)	0.0239 (10)	0.0148 (10)	−0.0031 (10)	−0.0010 (9)	−0.0009 (10)
C7E	0.0137 (8)	0.0219 (8)	0.0135 (8)	−0.0031 (7)	−0.0007 (7)	−0.0014 (7)
N8E	0.0146 (11)	0.0238 (11)	0.0160 (12)	−0.0017 (10)	−0.0009 (11)	0.0000 (11)
O71E	0.0143 (17)	0.0215 (17)	0.0136 (18)	−0.0022 (16)	0.0001 (16)	−0.0021 (16)
O72E	0.0142 (18)	0.0201 (17)	0.0122 (16)	−0.0024 (17)	−0.0009 (16)	−0.0027 (15)
O81E	0.0157 (18)	0.0229 (17)	0.016 (2)	−0.0028 (17)	−0.0025 (19)	0.0005 (19)
O82E	0.0169 (18)	0.0256 (18)	0.0181 (19)	0.0017 (17)	−0.0011 (18)	−0.0008 (19)
N1B	0.022 (3)	0.012 (2)	0.012 (2)	0.0015 (19)	0.0041 (19)	0.0002 (16)
Cu1B	0.0176 (5)	0.0136 (3)	0.0087 (4)	−0.0001 (2)	0.0056 (3)	0.0000 (2)
N2B	0.018 (3)	0.016 (2)	0.008 (2)	0.001 (2)	0.0033 (18)	−0.0025 (19)
N3B	0.017 (3)	0.013 (2)	0.014 (2)	−0.0024 (18)	0.0077 (18)	−0.0003 (17)
N4B	0.021 (3)	0.011 (2)	0.009 (2)	0.003 (2)	0.0010 (18)	0.0019 (18)
C11B	0.018 (3)	0.016 (3)	0.013 (3)	0.000 (2)	0.007 (2)	−0.003 (2)
C12B	0.031 (4)	0.011 (3)	0.010 (2)	0.000 (2)	0.008 (2)	0.001 (2)
C13B	0.017 (3)	0.019 (3)	0.014 (3)	−0.003 (2)	0.008 (2)	−0.002 (2)
C14B	0.033 (4)	0.020 (3)	0.015 (3)	0.003 (3)	0.012 (3)	0.002 (2)
C1B	0.0092 (7)	0.0119 (7)	0.0095 (7)	0.0040 (6)	0.0003 (6)	0.0026 (6)
C2B	0.0096 (7)	0.0119 (7)	0.0101 (7)	0.0043 (6)	0.0003 (6)	0.0026 (6)
C3B	0.0097 (9)	0.0118 (10)	0.0106 (9)	0.0041 (9)	0.0001 (8)	0.0031 (9)
C4B	0.0099 (9)	0.0118 (11)	0.0106 (9)	0.0041 (10)	−0.0002 (9)	0.0035 (10)
C5B	0.0097 (9)	0.0119 (10)	0.0104 (9)	0.0043 (10)	−0.0001 (9)	0.0034 (10)
C6B	0.0095 (9)	0.0120 (10)	0.0101 (9)	0.0041 (9)	0.0004 (8)	0.0029 (9)
C7B	0.0092 (10)	0.0118 (10)	0.0094 (9)	0.0036 (9)	0.0002 (9)	0.0025 (9)
N8B	0.0108 (9)	0.0120 (10)	0.0105 (10)	0.0040 (9)	0.0006 (9)	0.0026 (9)
O71B	0.0099 (18)	0.0122 (18)	0.0094 (15)	0.0045 (15)	0.0008 (15)	0.0018 (15)
O72B	0.0082 (16)	0.0122 (17)	0.0086 (17)	0.0032 (15)	−0.0018 (15)	0.0031 (15)
O81B	0.0097 (15)	0.0121 (17)	0.0108 (18)	0.0013 (14)	−0.0018 (15)	0.0034 (16)
O82B	0.0140 (16)	0.0132 (16)	0.0122 (18)	0.0065 (14)	0.0010 (17)	0.0018 (16)
C1G	0.0092 (7)	0.0119 (7)	0.0095 (7)	0.0040 (6)	0.0003 (6)	0.0026 (6)
C2G	0.0096 (7)	0.0119 (7)	0.0101 (7)	0.0043 (6)	0.0003 (6)	0.0026 (6)
C3G	0.0099 (9)	0.0118 (10)	0.0107 (9)	0.0043 (9)	0.0001 (8)	0.0030 (9)
C4G	0.0100 (10)	0.0120 (11)	0.0108 (9)	0.0043 (10)	0.0000 (9)	0.0034 (10)
C5G	0.0098 (10)	0.0119 (11)	0.0105 (9)	0.0043 (10)	0.0000 (9)	0.0034 (10)
C6G	0.0095 (9)	0.0120 (10)	0.0101 (9)	0.0042 (9)	0.0003 (8)	0.0031 (9)
C7G	0.0092 (10)	0.0118 (10)	0.0094 (9)	0.0037 (9)	0.0002 (9)	0.0025 (9)
N8G	0.0107 (9)	0.0120 (10)	0.0106 (10)	0.0041 (9)	0.0004 (9)	0.0026 (9)
O71G	0.0098 (18)	0.0120 (19)	0.0091 (16)	0.0047 (17)	0.0008 (16)	0.0021 (16)
O72G	0.0078 (17)	0.0124 (18)	0.0086 (18)	0.0028 (16)	−0.0013 (16)	0.0028 (16)
O81G	0.0105 (16)	0.0123 (18)	0.0101 (19)	0.0023 (16)	−0.0030 (17)	0.0037 (17)
O82G	0.0135 (17)	0.0127 (17)	0.0120 (19)	0.0061 (16)	−0.0003 (18)	0.0025 (17)
C1A	0.0139 (8)	0.0167 (9)	0.0152 (8)	0.0021 (8)	0.0027 (7)	0.0013 (8)
C2A	0.0145 (10)	0.0171 (10)	0.0162 (10)	0.0021 (9)	0.0028 (9)	0.0010 (9)
C3A	0.0141 (11)	0.0174 (11)	0.0158 (10)	0.0023 (10)	0.0025 (10)	0.0011 (10)
C4A	0.0143 (11)	0.0177 (12)	0.0158 (11)	0.0025 (11)	0.0027 (10)	0.0014 (11)
C5A	0.0142 (11)	0.0174 (12)	0.0158 (11)	0.0024 (11)	0.0028 (10)	0.0016 (10)
C6A	0.0140 (10)	0.0170 (11)	0.0153 (10)	0.0023 (10)	0.0029 (9)	0.0015 (10)
C7A	0.0143 (11)	0.0167 (12)	0.0150 (10)	0.0018 (10)	0.0023 (9)	0.0014 (10)
N8A	0.0159 (11)	0.0176 (11)	0.0180 (12)	0.0019 (10)	0.0022 (10)	0.0006 (11)
O71A	0.0163 (17)	0.0181 (19)	0.0137 (15)	0.0012 (17)	0.0013 (15)	0.0026 (17)
O72A	0.0138 (17)	0.0167 (19)	0.0160 (16)	0.0003 (17)	0.0017 (15)	0.0011 (17)
O81A	0.0197 (18)	0.0190 (16)	0.0218 (18)	−0.0011 (16)	0.0009 (17)	0.0018 (17)
O82A	0.0178 (16)	0.0184 (15)	0.0215 (17)	0.0037 (15)	−0.0005 (16)	0.0005 (16)
C1F	0.0139 (8)	0.0167 (9)	0.0152 (8)	0.0021 (8)	0.0027 (7)	0.0013 (8)
C2F	0.0145 (10)	0.0172 (10)	0.0161 (10)	0.0020 (9)	0.0027 (9)	0.0009 (9)
C3F	0.0145 (11)	0.0175 (11)	0.0160 (11)	0.0019 (10)	0.0028 (10)	0.0011 (10)
C4F	0.0144 (11)	0.0175 (12)	0.0159 (11)	0.0020 (11)	0.0027 (10)	0.0013 (11)
C5F	0.0143 (11)	0.0174 (12)	0.0156 (11)	0.0022 (11)	0.0028 (10)	0.0014 (11)
C6F	0.0141 (10)	0.0170 (11)	0.0154 (10)	0.0021 (10)	0.0028 (9)	0.0014 (10)
C7F	0.0143 (11)	0.0167 (12)	0.0150 (10)	0.0019 (10)	0.0023 (9)	0.0013 (10)
N8F	0.0158 (12)	0.0174 (11)	0.0177 (12)	0.0018 (10)	0.0025 (11)	0.0006 (11)
O71F	0.0152 (18)	0.017 (2)	0.0137 (16)	0.0029 (18)	0.0028 (16)	0.0014 (18)
O72F	0.0139 (18)	0.016 (2)	0.0159 (17)	0.0012 (18)	0.0017 (16)	0.0013 (18)
O81F	0.0180 (17)	0.0185 (16)	0.0206 (18)	0.0004 (16)	0.0024 (16)	0.0011 (17)
O82F	0.0183 (18)	0.0184 (18)	0.0196 (19)	0.0045 (17)	0.0023 (18)	0.0002 (18)
C1C	0.0137 (8)	0.0106 (7)	0.0120 (7)	0.0051 (7)	0.0002 (7)	0.0010 (6)
C2C	0.0139 (10)	0.0106 (8)	0.0129 (9)	0.0055 (8)	−0.0003 (8)	0.0009 (8)
C3C	0.0138 (10)	0.0109 (10)	0.0128 (9)	0.0057 (9)	−0.0002 (9)	0.0004 (9)
C4C	0.0137 (11)	0.0112 (10)	0.0129 (10)	0.0055 (10)	−0.0001 (9)	0.0004 (9)
C5C	0.0134 (10)	0.0111 (10)	0.0126 (10)	0.0052 (10)	0.0001 (9)	0.0006 (9)
C6C	0.0134 (10)	0.0107 (9)	0.0120 (9)	0.0048 (9)	0.0000 (9)	0.0009 (9)
C7C	0.0146 (11)	0.0105 (10)	0.0116 (9)	0.0048 (9)	0.0001 (9)	0.0011 (9)
N8C	0.0143 (11)	0.0110 (10)	0.0141 (10)	0.0056 (9)	−0.0020 (9)	0.0008 (9)
O71C	0.0163 (17)	0.0111 (17)	0.0112 (15)	0.0028 (14)	−0.0004 (14)	0.0008 (14)
O72C	0.0175 (18)	0.0132 (16)	0.0120 (14)	0.0039 (14)	0.0018 (14)	0.0032 (13)
O81C	0.0155 (16)	0.0121 (13)	0.0169 (15)	0.0071 (13)	−0.0051 (14)	0.0013 (13)
O82C	0.0166 (17)	0.0137 (14)	0.0206 (16)	0.0035 (14)	−0.0049 (14)	0.0030 (13)
C1H	0.0137 (8)	0.0106 (7)	0.0120 (7)	0.0051 (7)	0.0002 (7)	0.0010 (6)
C2H	0.0139 (10)	0.0108 (9)	0.0130 (9)	0.0055 (8)	−0.0005 (8)	0.0009 (8)
C3H	0.0139 (11)	0.0109 (10)	0.0129 (10)	0.0055 (10)	−0.0002 (9)	0.0007 (9)
C4H	0.0138 (11)	0.0110 (11)	0.0129 (10)	0.0054 (10)	−0.0001 (10)	0.0005 (10)
C5H	0.0136 (11)	0.0109 (10)	0.0125 (10)	0.0052 (10)	0.0000 (9)	0.0007 (10)
C6H	0.0135 (10)	0.0107 (10)	0.0122 (10)	0.0050 (9)	0.0001 (9)	0.0008 (9)
C7H	0.0145 (11)	0.0107 (10)	0.0117 (10)	0.0048 (9)	0.0003 (9)	0.0012 (9)
N8H	0.0144 (12)	0.0112 (10)	0.0145 (11)	0.0054 (10)	−0.0015 (10)	0.0010 (10)
O71H	0.0151 (19)	0.0105 (19)	0.0114 (17)	0.0045 (18)	0.0002 (17)	0.0007 (17)
O72H	0.0153 (19)	0.0113 (18)	0.0118 (17)	0.0051 (18)	0.0017 (18)	0.0016 (17)
O81H	0.0151 (19)	0.0116 (18)	0.0159 (19)	0.0066 (18)	−0.0030 (18)	0.0004 (18)
O82H	0.0154 (18)	0.0126 (16)	0.0167 (17)	0.0047 (16)	−0.0033 (16)	0.0022 (16)
O1W	0.013 (2)	0.019 (2)	0.018 (2)	0.0011 (17)	−0.0015 (17)	0.0087 (16)
O2W	0.018 (2)	0.014 (2)	0.015 (2)	0.0025 (17)	0.0007 (17)	−0.0002 (15)
O3W	0.014 (2)	0.014 (2)	0.018 (2)	0.0018 (16)	−0.0006 (16)	−0.0010 (15)
O4W	0.011 (2)	0.017 (2)	0.0113 (18)	−0.0006 (16)	−0.0011 (15)	0.0043 (15)

Geometric parameters (Å, º) top

N1A—H1AA	0.9100	C4B—C5B	1.399 (8)
N1A—H1AB	0.9100	C5B—H5B	0.9500
N1A—Cu1A	1.991 (6)	C5B—C6B	1.379 (8)
N1A—C11A	1.487 (9)	C6B—H6B	0.9500
Cu1A—N2A	2.044 (5)	C7B—O71B	1.242 (8)
Cu1A—N3A	2.012 (6)	C7B—O72B	1.261 (8)
Cu1A—N4A	2.017 (5)	N8B—O81B	1.231 (8)
Cu1A—O1W	2.621 (5)	N8B—O82B	1.244 (8)
Cu1A—O4W	2.599 (5)	C1G—C2G	1.400 (5)
N2A—H2AA	0.9100	C1G—C6G	1.391 (8)
N2A—H2AB	0.9100	C1G—C7G	1.524 (9)
N2A—C12A	1.480 (9)	C2G—C3G	1.383 (8)
N3A—H3AA	0.9100	C2G—N8G	1.459 (9)
N3A—H3AB	0.9100	C3G—H3G	0.9500
N3A—C13A	1.479 (9)	C3G—C4G	1.393 (9)
N4A—H4AA	0.9100	C4G—H4G	0.9500
N4A—H4AB	0.9100	C4G—C5G	1.389 (10)
N4A—C14A	1.474 (9)	C5G—H5G	0.9500
C11A—H11A	0.9900	C5G—C6G	1.389 (9)
C11A—H11B	0.9900	C6G—H6G	0.9500
C11A—C12A	1.510 (9)	C7G—O71G	1.243 (9)
C12A—H12A	0.9900	C7G—O72G	1.263 (9)
C12A—H12B	0.9900	N8G—O81G	1.239 (9)
C13A—H13A	0.9900	N8G—O82G	1.235 (9)
C13A—H13B	0.9900	C1A—C2A	1.390 (8)
C13A—C14A	1.531 (9)	C1A—C6A	1.400 (8)
C14A—H14A	0.9900	C1A—C7A	1.517 (8)
C14A—H14B	0.9900	C2A—C3A	1.379 (9)
C1D—C2D	1.357 (10)	C2A—N8A	1.463 (9)
C1D—C6D	1.416 (10)	C3A—H3A	0.9500
C1D—C7D	1.492 (8)	C3A—C4A	1.382 (10)
C2D—C3D	1.407 (10)	C4A—H4A	0.9500
C2D—N8D	1.439 (11)	C4A—C5A	1.393 (10)
C3D—H3D	0.9500	C5A—H5A	0.9500
C3D—C4D	1.366 (14)	C5A—C6A	1.387 (9)
C4D—H4D	0.9500	C6A—H6A	0.9500
C4D—C5D	1.319 (14)	C7A—O71A	1.249 (8)
C5D—H5D	0.9500	C7A—O72A	1.271 (8)
C5D—C6D	1.402 (11)	N8A—O81A	1.239 (8)
C6D—H6D	0.9500	N8A—O82A	1.244 (8)
C7D—O71D	1.277 (10)	C1F—C2F	1.414 (9)
C7D—O72D	1.238 (9)	C1F—C6F	1.398 (9)
N8D—O81D	1.234 (9)	C1F—C7F	1.514 (9)
N8D—O82D	1.225 (9)	C2F—C3F	1.390 (10)
C1E—C2E	1.405 (11)	C2F—N8F	1.480 (10)
C1E—C6E	1.395 (11)	C3F—H3F	0.9500
C1E—C7E	1.492 (8)	C3F—C4F	1.390 (11)
C2E—C3E	1.414 (12)	C4F—H4F	0.9500
C2E—N8E	1.467 (12)	C4F—C5F	1.389 (12)
C3E—H3E	0.9500	C5F—H5F	0.9500
C3E—C4E	1.385 (15)	C5F—C6F	1.389 (10)
C4E—H4E	0.9500	C6F—H6F	0.9500
C4E—C5E	1.315 (16)	C7F—O71F	1.247 (9)
C5E—H5E	0.9500	C7F—O72F	1.268 (9)
C5E—C6E	1.395 (13)	N8F—O81F	1.231 (10)
C6E—H6E	0.9500	N8F—O82F	1.238 (10)
C7E—O71E	1.277 (11)	C1C—C2C	1.386 (8)
C7E—O72E	1.252 (11)	C1C—C6C	1.388 (7)
N8E—O81E	1.223 (11)	C1C—C7C	1.519 (8)
N8E—O82E	1.226 (11)	C2C—C3C	1.386 (9)
N1B—H1BA	0.9100	C2C—N8C	1.479 (8)
N1B—H1BB	0.9100	C3C—H3C	0.9500
N1B—Cu1B	1.999 (6)	C3C—C4C	1.377 (9)
N1B—C11B	1.478 (9)	C4C—H4C	0.9500
Cu1B—N2B	2.050 (5)	C4C—C5C	1.411 (10)
Cu1B—N3B	2.004 (6)	C5C—H5C	0.9500
Cu1B—N4B	2.031 (5)	C5C—C6C	1.382 (8)
Cu1B—O2W	2.557 (5)	C6C—H6C	0.9500
Cu1B—O3W	2.564 (5)	C7C—O71C	1.275 (8)
N2B—H2BA	0.9100	C7C—O72C	1.249 (8)
N2B—H2BB	0.9100	N8C—O81C	1.239 (8)
N2B—C12B	1.497 (9)	N8C—O82C	1.233 (8)
N3B—H3BA	0.9100	C1H—C2H	1.386 (13)
N3B—H3BB	0.9100	C1H—C6H	1.385 (13)
N3B—C13B	1.475 (9)	C1H—C7H	1.529 (13)
N4B—H4BA	0.9100	C2H—C3H	1.380 (14)
N4B—H4BB	0.9100	C2H—N8H	1.490 (14)
N4B—C14B	1.468 (10)	C3H—H3H	0.9500
C11B—H11C	0.9900	C3H—C4H	1.366 (16)
C11B—H11D	0.9900	C4H—H4H	0.9500
C11B—C12B	1.487 (10)	C4H—C5H	1.412 (15)
C12B—H12C	0.9900	C5H—H5H	0.9500
C12B—H12D	0.9900	C5H—C6H	1.393 (14)
C13B—H13C	0.9900	C6H—H6H	0.9500
C13B—H13D	0.9900	C7H—O71H	1.281 (14)
C13B—C14B	1.517 (11)	C7H—O72H	1.260 (14)
C14B—H14C	0.9900	N8H—O81H	1.251 (15)
C14B—H14D	0.9900	N8H—O82H	1.242 (14)
C1B—C2B	1.400 (5)	O1W—H1WA	0.8505
C1B—C6B	1.388 (7)	O1W—H1WB	0.8491
C1B—C7B	1.521 (8)	O2W—H2WA	0.8734
C2B—C3B	1.375 (7)	O2W—H2WB	1.0656
C2B—N8B	1.475 (8)	O3W—H3WA	0.8500
C3B—H3B	0.9500	O3W—H3WB	0.8478
C3B—C4B	1.387 (8)	O4W—H4WA	0.8497
C4B—H4B	0.9500	O4W—H4WB	0.8500

H1AA—N1A—H1AB	108.4	H13C—C13B—H13D	108.6
Cu1A—N1A—H1AA	110.0	C14B—C13B—H13C	110.3
Cu1A—N1A—H1AB	110.0	C14B—C13B—H13D	110.3
C11A—N1A—H1AA	110.0	N4B—C14B—C13B	109.1 (6)
C11A—N1A—H1AB	110.0	N4B—C14B—H14C	109.9
C11A—N1A—Cu1A	108.6 (4)	N4B—C14B—H14D	109.9
N1A—Cu1A—N2A	85.1 (2)	C13B—C14B—H14C	109.9
N1A—Cu1A—N3A	178.9 (2)	C13B—C14B—H14D	109.9
N1A—Cu1A—N4A	94.7 (2)	H14C—C14B—H14D	108.3
N1A—Cu1A—O1W	91.18 (19)	C2B—C1B—C7B	121.7 (11)
N1A—Cu1A—O4W	91.14 (19)	C6B—C1B—C2B	114.5 (5)
N2A—Cu1A—O1W	83.3 (2)	C6B—C1B—C7B	123.7 (11)
N2A—Cu1A—O4W	97.5 (2)	C1B—C2B—N8B	117.3 (5)
N3A—Cu1A—N2A	95.1 (2)	C3B—C2B—C1B	126.8 (6)
N3A—Cu1A—N4A	85.2 (2)	C3B—C2B—N8B	115.8 (6)
N3A—Cu1A—O1W	89.89 (19)	C2B—C3B—H3B	121.8
N3A—Cu1A—O4W	87.80 (19)	C2B—C3B—C4B	116.5 (7)
N4A—Cu1A—N2A	178.6 (3)	C4B—C3B—H3B	121.8
N4A—Cu1A—O1W	95.3 (2)	C3B—C4B—H4B	120.5
N4A—Cu1A—O4W	83.9 (2)	C3B—C4B—C5B	119.0 (8)
O4W—Cu1A—O1W	177.6 (2)	C5B—C4B—H4B	120.5
Cu1A—N2A—H2AA	110.2	C4B—C5B—H5B	118.9
Cu1A—N2A—H2AB	110.2	C6B—C5B—C4B	122.1 (8)
H2AA—N2A—H2AB	108.5	C6B—C5B—H5B	118.9
C12A—N2A—Cu1A	107.4 (4)	C1B—C6B—H6B	119.5
C12A—N2A—H2AA	110.2	C5B—C6B—C1B	120.9 (7)
C12A—N2A—H2AB	110.2	C5B—C6B—H6B	119.5
Cu1A—N3A—H3AA	110.0	O71B—C7B—C1B	118.3 (9)
Cu1A—N3A—H3AB	110.0	O71B—C7B—O72B	124.7 (9)
H3AA—N3A—H3AB	108.4	O72B—C7B—C1B	117.0 (9)
C13A—N3A—Cu1A	108.3 (4)	O81B—N8B—C2B	119.5 (8)
C13A—N3A—H3AA	110.0	O81B—N8B—O82B	121.7 (9)
C13A—N3A—H3AB	110.0	O82B—N8B—C2B	118.8 (7)
Cu1A—N4A—H4AA	110.0	C2G—C1G—C7G	120.1 (14)
Cu1A—N4A—H4AB	110.0	C6G—C1G—C2G	122.7 (6)
H4AA—N4A—H4AB	108.4	C6G—C1G—C7G	116.9 (15)
C14A—N4A—Cu1A	108.4 (4)	C1G—C2G—N8G	122.9 (6)
C14A—N4A—H4AA	110.0	C3G—C2G—C1G	115.8 (7)
C14A—N4A—H4AB	110.0	C3G—C2G—N8G	121.2 (7)
N1A—C11A—H11A	110.0	C2G—C3G—H3G	119.4
N1A—C11A—H11B	110.0	C2G—C3G—C4G	121.2 (10)
N1A—C11A—C12A	108.4 (6)	C4G—C3G—H3G	119.4
H11A—C11A—H11B	108.4	C3G—C4G—H4G	118.5
C12A—C11A—H11A	110.0	C5G—C4G—C3G	123.1 (11)
C12A—C11A—H11B	110.0	C5G—C4G—H4G	118.5
N2A—C12A—C11A	107.2 (5)	C4G—C5G—H5G	122.1
N2A—C12A—H12A	110.3	C4G—C5G—C6G	115.8 (11)
N2A—C12A—H12B	110.3	C6G—C5G—H5G	122.1
C11A—C12A—H12A	110.3	C1G—C6G—H6G	119.4
C11A—C12A—H12B	110.3	C5G—C6G—C1G	121.2 (10)
H12A—C12A—H12B	108.5	C5G—C6G—H6G	119.4
N3A—C13A—H13A	110.1	O71G—C7G—C1G	112.5 (12)
N3A—C13A—H13B	110.1	O71G—C7G—O72G	128.1 (12)
N3A—C13A—C14A	107.9 (6)	O72G—C7G—C1G	119.0 (13)
H13A—C13A—H13B	108.4	O81G—N8G—C2G	117.8 (11)
C14A—C13A—H13A	110.1	O82G—N8G—C2G	114.6 (10)
C14A—C13A—H13B	110.1	O82G—N8G—O81G	126.9 (12)
N4A—C14A—C13A	107.2 (5)	C2A—C1A—C6A	117.3 (6)
N4A—C14A—H14A	110.3	C2A—C1A—C7A	125.6 (7)
N4A—C14A—H14B	110.3	C6A—C1A—C7A	116.6 (8)
C13A—C14A—H14A	110.3	C1A—C2A—N8A	118.5 (6)
C13A—C14A—H14B	110.3	C3A—C2A—C1A	124.1 (7)
H14A—C14A—H14B	108.5	C3A—C2A—N8A	117.0 (7)
C2D—C1D—C6D	116.1 (7)	C2A—C3A—H3A	121.4
C2D—C1D—C7D	128.2 (6)	C2A—C3A—C4A	117.3 (8)
C6D—C1D—C7D	115.5 (6)	C4A—C3A—H3A	121.4
C1D—C2D—C3D	123.4 (8)	C3A—C4A—H4A	119.6
C1D—C2D—N8D	117.6 (7)	C3A—C4A—C5A	120.8 (8)
C3D—C2D—N8D	118.8 (8)	C5A—C4A—H4A	119.6
C2D—C3D—H3D	120.9	C4A—C5A—H5A	119.7
C4D—C3D—C2D	118.2 (10)	C6A—C5A—C4A	120.6 (8)
C4D—C3D—H3D	120.9	C6A—C5A—H5A	119.7
C3D—C4D—H4D	119.6	C1A—C6A—H6A	120.1
C5D—C4D—C3D	120.7 (9)	C5A—C6A—C1A	119.8 (8)
C5D—C4D—H4D	119.6	C5A—C6A—H6A	120.1
C4D—C5D—H5D	119.1	O71A—C7A—C1A	116.5 (8)
C4D—C5D—C6D	121.8 (10)	O71A—C7A—O72A	125.7 (9)
C6D—C5D—H5D	119.1	O72A—C7A—C1A	117.5 (9)
C1D—C6D—H6D	120.2	O81A—N8A—C2A	119.9 (8)
C5D—C6D—C1D	119.7 (9)	O81A—N8A—O82A	122.5 (8)
C5D—C6D—H6D	120.2	O82A—N8A—C2A	117.6 (7)
O71D—C7D—C1D	115.1 (10)	C2F—C1F—C7F	120.1 (10)
O72D—C7D—C1D	118.9 (8)	C6F—C1F—C2F	115.7 (7)
O72D—C7D—O71D	126.0 (11)	C6F—C1F—C7F	124.0 (11)
O81D—N8D—C2D	118.2 (9)	C1F—C2F—N8F	119.8 (8)
O82D—N8D—C2D	116.1 (8)	C3F—C2F—C1F	124.0 (9)
O82D—N8D—O81D	125.6 (9)	C3F—C2F—N8F	116.1 (9)
C2E—C1E—C7E	118.8 (7)	C2F—C3F—H3F	120.7
C6E—C1E—C2E	113.1 (8)	C2F—C3F—C4F	118.5 (11)
C6E—C1E—C7E	128.0 (8)	C4F—C3F—H3F	120.7
C1E—C2E—C3E	123.3 (10)	C3F—C4F—H4F	120.5
C1E—C2E—N8E	122.3 (9)	C5F—C4F—C3F	118.9 (11)
C3E—C2E—N8E	114.2 (9)	C5F—C4F—H4F	120.5
C2E—C3E—H3E	120.4	C4F—C5F—H5F	119.0
C4E—C3E—C2E	119.3 (12)	C4F—C5F—C6F	122.0 (11)
C4E—C3E—H3E	120.4	C6F—C5F—H5F	119.0
C3E—C4E—H4E	120.6	C1F—C6F—H6F	119.6
C5E—C4E—C3E	118.8 (11)	C5F—C6F—C1F	120.9 (11)
C5E—C4E—H4E	120.6	C5F—C6F—H6F	119.6
C4E—C5E—H5E	118.8	O71F—C7F—C1F	116.2 (11)
C4E—C5E—C6E	122.4 (12)	O71F—C7F—O72F	126.6 (14)
C6E—C5E—H5E	118.8	O72F—C7F—C1F	116.1 (12)
C1E—C6E—C5E	123.2 (11)	O81F—N8F—C2F	121.7 (11)
C1E—C6E—H6E	118.4	O81F—N8F—O82F	120.4 (11)
C5E—C6E—H6E	118.4	O82F—N8F—C2F	117.8 (11)
O71E—C7E—C1E	119.3 (12)	C2C—C1C—C6C	117.1 (5)
O72E—C7E—C1E	112.8 (10)	C2C—C1C—C7C	124.6 (7)
O72E—C7E—O71E	127.8 (15)	C6C—C1C—C7C	117.8 (7)
O81E—N8E—C2E	118.5 (11)	C1C—C2C—C3C	123.4 (6)
O81E—N8E—O82E	122.1 (12)	C1C—C2C—N8C	119.1 (5)
O82E—N8E—C2E	119.4 (11)	C3C—C2C—N8C	117.3 (5)
H1BA—N1B—H1BB	108.4	C2C—C3C—H3C	120.4
Cu1B—N1B—H1BA	110.1	C4C—C3C—C2C	119.1 (6)
Cu1B—N1B—H1BB	110.1	C4C—C3C—H3C	120.4
C11B—N1B—H1BA	110.1	C3C—C4C—H4C	120.7
C11B—N1B—H1BB	110.1	C3C—C4C—C5C	118.5 (6)
C11B—N1B—Cu1B	108.1 (4)	C5C—C4C—H4C	120.7
N1B—Cu1B—N2B	84.8 (2)	C4C—C5C—H5C	119.4
N1B—Cu1B—N3B	179.5 (3)	C6C—C5C—C4C	121.1 (6)
N1B—Cu1B—N4B	94.8 (2)	C6C—C5C—H5C	119.4
N1B—Cu1B—O2W	90.9 (2)	C1C—C6C—H6C	119.7
N1B—Cu1B—O3W	85.4 (2)	C5C—C6C—C1C	120.7 (6)
N2B—Cu1B—O2W	94.9 (2)	C5C—C6C—H6C	119.7
N2B—Cu1B—O3W	85.2 (2)	O71C—C7C—C1C	115.8 (7)
N3B—Cu1B—N2B	95.4 (2)	O72C—C7C—C1C	116.8 (7)
N3B—Cu1B—N4B	85.0 (2)	O72C—C7C—O71C	126.8 (7)
N3B—Cu1B—O2W	89.6 (2)	O81C—N8C—C2C	116.2 (6)
N3B—Cu1B—O3W	94.1 (2)	O82C—N8C—C2C	118.7 (6)
N4B—Cu1B—N2B	179.3 (3)	O82C—N8C—O81C	125.0 (6)
N4B—Cu1B—O2W	84.6 (2)	C2H—C1H—C7H	116 (2)
N4B—Cu1B—O3W	95.3 (2)	C6H—C1H—C2H	121.2 (12)
O2W—Cu1B—O3W	176.3 (2)	C6H—C1H—C7H	123 (2)
Cu1B—N2B—H2BA	110.3	C1H—C2H—N8H	121.7 (14)
Cu1B—N2B—H2BB	110.3	C3H—C2H—C1H	119.2 (14)
H2BA—N2B—H2BB	108.5	C3H—C2H—N8H	119.1 (14)
C12B—N2B—Cu1B	107.1 (4)	C2H—C3H—H3H	119.4
C12B—N2B—H2BA	110.3	C4H—C3H—C2H	121.2 (18)
C12B—N2B—H2BB	110.3	C4H—C3H—H3H	119.4
Cu1B—N3B—H3BA	109.9	C3H—C4H—H4H	120.5
Cu1B—N3B—H3BB	109.9	C3H—C4H—C5H	119.0 (18)
H3BA—N3B—H3BB	108.3	C5H—C4H—H4H	120.5
C13B—N3B—Cu1B	108.9 (4)	C4H—C5H—H5H	119.7
C13B—N3B—H3BA	109.9	C6H—C5H—C4H	120.6 (19)
C13B—N3B—H3BB	109.9	C6H—C5H—H5H	119.7
Cu1B—N4B—H4BA	110.2	C1H—C6H—C5H	118.3 (17)
Cu1B—N4B—H4BB	110.2	C1H—C6H—H6H	120.8
H4BA—N4B—H4BB	108.5	C5H—C6H—H6H	120.8
C14B—N4B—Cu1B	107.4 (4)	O71H—C7H—C1H	120 (2)
C14B—N4B—H4BA	110.2	O72H—C7H—C1H	117.4 (19)
C14B—N4B—H4BB	110.2	O72H—C7H—O71H	119 (3)
N1B—C11B—H11C	110.1	O81H—N8H—C2H	119.9 (17)
N1B—C11B—H11D	110.1	O82H—N8H—C2H	116.5 (17)
N1B—C11B—C12B	108.0 (6)	O82H—N8H—O81H	123.5 (18)
H11C—C11B—H11D	108.4	Cu1A—O1W—H1WA	124.2
C12B—C11B—H11C	110.1	Cu1A—O1W—H1WB	101.4
C12B—C11B—H11D	110.1	H1WA—O1W—H1WB	109.5
N2B—C12B—H12C	110.1	Cu1B—O2W—H2WA	82.9
N2B—C12B—H12D	110.1	Cu1B—O2W—H2WB	112.6
C11B—C12B—N2B	107.9 (5)	H2WA—O2W—H2WB	90.8
C11B—C12B—H12C	110.1	Cu1B—O3W—H3WA	125.0
C11B—C12B—H12D	110.1	Cu1B—O3W—H3WB	106.4
H12C—C12B—H12D	108.4	H3WA—O3W—H3WB	92.7
N3B—C13B—H13C	110.3	Cu1A—O4W—H4WA	99.0
N3B—C13B—H13D	110.3	Cu1A—O4W—H4WB	109.8
N3B—C13B—C14B	106.9 (6)	H4WA—O4W—H4WB	109.5

N1A—C11A—C12A—N2A	53.3 (7)	C6G—C1G—C7G—O71G	118 (3)
Cu1A—N1A—C11A—C12A	−39.2 (6)	C6G—C1G—C7G—O72G	−56 (4)
Cu1A—N2A—C12A—C11A	−40.7 (6)	C7G—C1G—C2G—C3G	167.7 (17)
Cu1A—N3A—C13A—C14A	39.2 (6)	C7G—C1G—C2G—N8G	−14.9 (17)
Cu1A—N4A—C14A—C13A	40.1 (6)	C7G—C1G—C6G—C5G	−170.9 (19)
N3A—C13A—C14A—N4A	−52.8 (7)	N8G—C2G—C3G—C4G	−173.8 (14)
C1D—C2D—C3D—C4D	−2 (2)	C1A—C2A—C3A—C4A	1.8 (19)
C1D—C2D—N8D—O81D	31.0 (18)	C1A—C2A—N8A—O81A	150.2 (11)
C1D—C2D—N8D—O82D	−153.0 (12)	C1A—C2A—N8A—O82A	−28.7 (16)
C2D—C1D—C6D—C5D	−2.9 (17)	C2A—C1A—C6A—C5A	1.4 (16)
C2D—C1D—C7D—O71D	−130.2 (19)	C2A—C1A—C7A—O71A	−44 (2)
C2D—C1D—C7D—O72D	47.0 (15)	C2A—C1A—C7A—O72A	130.7 (14)
C2D—C3D—C4D—C5D	−1.6 (19)	C2A—C3A—C4A—C5A	0.4 (16)
C3D—C2D—N8D—O81D	−143.0 (13)	C3A—C2A—N8A—O81A	−36.2 (17)
C3D—C2D—N8D—O82D	33.1 (18)	C3A—C2A—N8A—O82A	144.9 (11)
C3D—C4D—C5D—C6D	2.4 (19)	C3A—C4A—C5A—C6A	−1.5 (16)
C4D—C5D—C6D—C1D	0.0 (19)	C4A—C5A—C6A—C1A	0.6 (17)
C6D—C1D—C2D—C3D	4 (2)	C6A—C1A—C2A—C3A	−2.7 (18)
C6D—C1D—C2D—N8D	−170.0 (12)	C6A—C1A—C2A—N8A	170.4 (10)
C6D—C1D—C7D—O71D	55.8 (19)	C6A—C1A—C7A—O71A	127.6 (14)
C6D—C1D—C7D—O72D	−127.0 (11)	C6A—C1A—C7A—O72A	−57.6 (18)
C7D—C1D—C2D—C3D	−170.2 (11)	C7A—C1A—C2A—C3A	168.9 (12)
C7D—C1D—C2D—N8D	16.1 (19)	C7A—C1A—C2A—N8A	−17.9 (18)
C7D—C1D—C6D—C5D	171.8 (10)	C7A—C1A—C6A—C5A	−171.0 (11)
N8D—C2D—C3D—C4D	172.0 (12)	N8A—C2A—C3A—C4A	−171.4 (10)
C1E—C2E—C3E—C4E	−2 (3)	C1F—C2F—C3F—C4F	1 (3)
C1E—C2E—N8E—O81E	29 (3)	C1F—C2F—N8F—O81F	146.7 (16)
C1E—C2E—N8E—O82E	−149.5 (17)	C1F—C2F—N8F—O82F	−29 (2)
C2E—C1E—C6E—C5E	−1 (2)	C2F—C1F—C6F—C5F	3 (2)
C2E—C1E—C7E—O71E	−127 (3)	C2F—C1F—C7F—O71F	−58 (3)
C2E—C1E—C7E—O72E	57.0 (16)	C2F—C1F—C7F—O72F	133 (2)
C2E—C3E—C4E—C5E	1 (2)	C2F—C3F—C4F—C5F	−1 (3)
C3E—C2E—N8E—O81E	−145.5 (16)	C3F—C2F—N8F—O81F	−38 (2)
C3E—C2E—N8E—O82E	36 (2)	C3F—C2F—N8F—O82F	145.7 (17)
C3E—C4E—C5E—C6E	−1 (2)	C3F—C4F—C5F—C6F	2 (3)
C4E—C5E—C6E—C1E	1 (3)	C4F—C5F—C6F—C1F	−3 (3)
C6E—C1E—C2E—C3E	1 (2)	C6F—C1F—C2F—C3F	−2 (3)
C6E—C1E—C2E—N8E	−172.6 (17)	C6F—C1F—C2F—N8F	172.5 (16)
C6E—C1E—C7E—O71E	58 (3)	C6F—C1F—C7F—O71F	116 (2)
C6E—C1E—C7E—O72E	−118.5 (15)	C6F—C1F—C7F—O72F	−52 (3)
C7E—C1E—C2E—C3E	−174.9 (15)	C7F—C1F—C2F—C3F	172.9 (18)
C7E—C1E—C2E—N8E	11 (2)	C7F—C1F—C2F—N8F	−13 (2)
C7E—C1E—C6E—C5E	174.8 (12)	C7F—C1F—C6F—C5F	−172.0 (16)
N8E—C2E—C3E—C4E	172.7 (15)	N8F—C2F—C3F—C4F	−173.4 (16)
N1B—C11B—C12B—N2B	−54.4 (7)	C1C—C2C—C3C—C4C	−0.1 (12)
Cu1B—N1B—C11B—C12B	43.4 (6)	C1C—C2C—N8C—O81C	36.2 (10)
Cu1B—N2B—C12B—C11B	38.0 (6)	C1C—C2C—N8C—O82C	−147.5 (7)
Cu1B—N3B—C13B—C14B	−39.8 (6)	C2C—C1C—C6C—C5C	−0.5 (13)
Cu1B—N4B—C14B—C13B	−39.0 (7)	C2C—C1C—C7C—O71C	−140.6 (11)
N3B—C13B—C14B—N4B	52.7 (7)	C2C—C1C—C7C—O72C	48 (2)
C1B—C2B—C3B—C4B	−1.7 (14)	C2C—C3C—C4C—C5C	−1.2 (11)
C1B—C2B—N8B—O81B	−36.9 (11)	C3C—C2C—N8C—O81C	−139.0 (7)
C1B—C2B—N8B—O82B	145.1 (8)	C3C—C2C—N8C—O82C	37.3 (11)
C2B—C1B—C6B—C5B	2.6 (16)	C3C—C4C—C5C—C6C	1.7 (11)
C2B—C1B—C7B—O71B	−60 (3)	C4C—C5C—C6C—C1C	−0.8 (14)
C2B—C1B—C7B—O72B	120 (2)	C6C—C1C—C2C—C3C	1.0 (13)
C2B—C3B—C4B—C5B	3.2 (15)	C6C—C1C—C2C—N8C	−173.9 (8)
C3B—C2B—N8B—O81B	140.4 (10)	C6C—C1C—C7C—O71C	47.3 (18)
C3B—C2B—N8B—O82B	−37.5 (12)	C6C—C1C—C7C—O72C	−124.6 (13)
C3B—C4B—C5B—C6B	−1.9 (16)	C7C—C1C—C2C—C3C	−171.2 (10)
C4B—C5B—C6B—C1B	−1.2 (19)	C7C—C1C—C2C—N8C	13.9 (14)
C6B—C1B—C2B—C3B	−1.2 (12)	C7C—C1C—C6C—C5C	172.3 (10)
C6B—C1B—C2B—N8B	175.8 (9)	N8C—C2C—C3C—C4C	174.8 (7)
C6B—C1B—C7B—O71B	116 (2)	C1H—C2H—C3H—C4H	−9 (5)
C6B—C1B—C7B—O72B	−63 (3)	C1H—C2H—N8H—O81H	32 (4)
C7B—C1B—C2B—C3B	175.6 (12)	C1H—C2H—N8H—O82H	−150 (3)
C7B—C1B—C2B—N8B	−7.5 (13)	C2H—C1H—C6H—C5H	−5 (5)
C7B—C1B—C6B—C5B	−174.1 (13)	C2H—C1H—C7H—O71H	−120 (5)
N8B—C2B—C3B—C4B	−178.7 (9)	C2H—C1H—C7H—O72H	39 (6)
C1G—C2G—C3G—C4G	3.7 (19)	C2H—C3H—C4H—C5H	5 (5)
C1G—C2G—N8G—O81G	−32.4 (17)	C3H—C2H—N8H—O81H	−145 (3)
C1G—C2G—N8G—O82G	156.9 (11)	C3H—C2H—N8H—O82H	32 (4)
C2G—C1G—C6G—C5G	2 (3)	C3H—C4H—C5H—C6H	−1 (5)
C2G—C1G—C7G—O71G	−56 (4)	C4H—C5H—C6H—C1H	1 (5)
C2G—C1G—C7G—O72G	131 (3)	C6H—C1H—C2H—C3H	9 (4)
C2G—C3G—C4G—C5G	1 (3)	C6H—C1H—C2H—N8H	−169 (3)
C3G—C2G—N8G—O81G	144.9 (14)	C6H—C1H—C7H—O71H	56 (7)
C3G—C2G—N8G—O82G	−25.7 (18)	C6H—C1H—C7H—O72H	−145 (5)
C3G—C4G—C5G—C6G	−4 (2)	C7H—C1H—C2H—C3H	−175 (3)
C4G—C5G—C6G—C1G	2 (3)	C7H—C1H—C2H—N8H	7 (4)
C6G—C1G—C2G—C3G	−5.5 (16)	C7H—C1H—C6H—C5H	179 (4)
C6G—C1G—C2G—N8G	172.0 (14)	N8H—C2H—C3H—C4H	169 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1AA···O71B	0.91	1.98	2.881 (14)	172
N3A—H3AB···O72D	0.91	1.90	2.809 (11)	174
N1B—H1BB···O72C	0.91	1.99	2.902 (8)	174
N1B—H1BB···O72H	0.91	1.86	2.77 (2)	172
N2B—H2BB···O72A	0.91	2.02	2.874 (12)	155
N3B—H3BA···O71A	0.91	1.89	2.795 (10)	176
N4B—H4BA···O71H	0.91	1.93	2.79 (3)	158
O1W—H1WA···O72A	0.85	1.97	2.794 (13)	164
O1W—H1WA···O72F	0.85	1.92	2.719 (18)	156
O1W—H1WB···O71D	0.85	1.94	2.763 (19)	162
O1W—H1WB···O71E	0.85	1.87	2.69 (3)	162
O2W—H2WA···O71C	0.87	1.98	2.739 (9)	145
O2W—H2WA···O71H	0.87	2.03	2.78 (3)	143
O2W—H2WB···O71Cⁱ	1.07	1.78	2.803 (10)	160
O2W—H2WB···O71Hⁱ	1.07	1.78	2.76 (3)	152
O3W—H3WA···O71Dⁱⁱ	0.85	1.92	2.739 (15)	160
O3W—H3WA···O71Eⁱⁱ	0.85	1.99	2.808 (19)	161
O3W—H3WB···O72A	0.85	2.04	2.750 (13)	141
O3W—H3WB···O72F	0.85	2.04	2.774 (19)	145
O4W—H4WA···O72B	0.85	1.91	2.753 (12)	173
O4W—H4WA···O72G	0.85	1.82	2.662 (17)	172
O4W—H4WB···O72Bⁱⁱⁱ	0.85	1.90	2.726 (13)	164
O4W—H4WB···O72Gⁱⁱⁱ	0.85	1.99	2.829 (17)	168

Symmetry codes: (i) x, −y, z−1/2; (ii) x, y, z+1; (iii) x, −y+1, z−1/2.

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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl­enedi­amine and non-coordinated benzoate

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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate