{5-[4′-(2,2,5,5-Tetra­methyl-3-pyrroline-1-oxyl-3-carbon­yl)biphenyl-4-ylethynyl]-2,3,7,8,12,13,17,18-octa­ethyl­porphyrinato}copper(II) benzene solvate

The title compound, C₅₉H₆₄CuN₅O₃·C₆H₆, features an essentially planar porphyrin ring system, with the Cu atom located in the plane and showing equal Cu—N distances. The space between the mol­ecules is occupied by benzene solvent mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.051
• wR factor = 0.119
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.46 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.48 Ratio

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   N2      ..       5.48 su
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.06
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C45    -   C51    ...       1.44 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C52    -   C53    ...       1.44 Ang.

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

{5-[4'-(2,2,5,5-Tetramethyl-3-pyrroline-1-oxyl-3-carbonyl)biphenyl-4-ylethynyl]- 2,3,7,8,12,13,17,18-octaethylporphyrinato}copper(II) benzene solvate

Crystal data

C59H64CuN5O3·C6H6	Z = 2
Mr = 1032.80	F(000) = 1096
Triclinic, P1	Dx = 1.238 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 12.7494 (8) Å	Cell parameters from 28958 reflections
b = 13.1040 (8) Å	θ = 3.5–25.8°
c = 17.4594 (11) Å	µ = 0.45 mm^−1
α = 73.325 (5)°	T = 173 K
β = 82.552 (5)°	Plate, red
γ = 89.157 (5)°	0.24 × 0.13 × 0.08 mm
V = 2769.9 (3) Å^3

Data collection

Stoe IPDS-II two-circle diffractometer	10306 independent reflections
Radiation source: fine-focus sealed tube	7700 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.097
ω scans	θmax = 25.6°, θmin = 3.6°
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995)	h = −15→15
Tmin = 0.901, Tmax = 0.945	k = −15→15
35264 measured reflections	l = −21→21

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.051	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.119	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0613P)^2] where P = (Fo^2 + 2Fc^2)/3
10306 reflections	(Δ/σ)max = 0.001
667 parameters	Δρmax = 0.33 e Å^−3
0 restraints	Δρmin = −0.55 e Å^−3

Special details

Experimental. ;

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.64231 (2)	0.08206 (2)	0.39980 (2)	0.01429 (9)
N1	0.60967 (17)	0.20188 (17)	0.30533 (13)	0.0163 (5)
N2	0.53961 (17)	−0.01615 (17)	0.37673 (14)	0.0182 (5)
N3	0.67927 (17)	−0.03927 (17)	0.49172 (14)	0.0181 (5)
N4	0.74951 (17)	0.17838 (17)	0.42049 (13)	0.0169 (5)
C11	0.6398 (2)	0.3084 (2)	0.28396 (16)	0.0161 (5)
C12	0.5979 (2)	0.3673 (2)	0.20972 (16)	0.0176 (5)
C13	0.5429 (2)	0.2935 (2)	0.18733 (16)	0.0185 (5)
C14	0.5493 (2)	0.1920 (2)	0.24705 (16)	0.0171 (5)
C15	0.4964 (2)	0.0986 (2)	0.24798 (17)	0.0197 (6)
H15	0.4618	0.1014	0.2024	0.024*
C16	0.6102 (2)	0.4836 (2)	0.16235 (17)	0.0218 (6)
H16A	0.6085	0.4902	0.1046	0.026*
H16B	0.6803	0.5105	0.1677	0.026*
C17	0.5242 (3)	0.5535 (2)	0.1897 (2)	0.0325 (7)
H17A	0.5365	0.6276	0.1566	0.049*
H17B	0.5266	0.5490	0.2464	0.049*
H17C	0.4546	0.5284	0.1835	0.049*
C18	0.4859 (2)	0.3123 (2)	0.11333 (18)	0.0251 (6)
H18A	0.4196	0.2689	0.1282	0.030*
H18B	0.4667	0.3882	0.0958	0.030*
C19	0.5514 (3)	0.2847 (3)	0.0432 (2)	0.0389 (8)
H19A	0.5108	0.2989	−0.0026	0.058*
H19B	0.5690	0.2092	0.0595	0.058*
H19C	0.6168	0.3284	0.0273	0.058*
C21	0.4894 (2)	0.0025 (2)	0.30840 (17)	0.0170 (5)
C22	0.4245 (2)	−0.0903 (2)	0.31200 (17)	0.0204 (6)
C23	0.4320 (2)	−0.1632 (2)	0.38470 (17)	0.0188 (6)
C24	0.5054 (2)	−0.1167 (2)	0.42381 (17)	0.0189 (5)
C25	0.5417 (2)	−0.1707 (2)	0.49634 (16)	0.0188 (5)
H25	0.5060	−0.2352	0.5275	0.023*
C26	0.3669 (2)	−0.1032 (2)	0.24413 (19)	0.0268 (6)
H26A	0.3534	−0.0320	0.2083	0.032*
H26B	0.2978	−0.1399	0.2672	0.032*
C27	0.4317 (4)	−0.1672 (4)	0.1951 (3)	0.0685 (15)
H27A	0.3929	−0.1745	0.1520	0.103*
H27B	0.4443	−0.2381	0.2304	0.103*
H27C	0.4997	−0.1303	0.1715	0.103*
C28	0.3804 (2)	−0.2726 (2)	0.41925 (19)	0.0236 (6)
H28A	0.3203	−0.2771	0.3896	0.028*
H28B	0.3515	−0.2817	0.4763	0.028*
C29	0.4552 (3)	−0.3643 (2)	0.4152 (2)	0.0344 (7)
H29A	0.4163	−0.4325	0.4385	0.052*
H29B	0.5139	−0.3620	0.4458	0.052*
H29C	0.4830	−0.3571	0.3589	0.052*
C31	0.6270 (2)	−0.1367 (2)	0.52638 (16)	0.0186 (5)
C32	0.6788 (2)	−0.2015 (2)	0.59283 (16)	0.0199 (6)
C33	0.7652 (2)	−0.1425 (2)	0.59693 (17)	0.0207 (6)
C34	0.7635 (2)	−0.0416 (2)	0.53501 (17)	0.0189 (5)
C35	0.8337 (2)	0.0432 (2)	0.52233 (17)	0.0204 (6)
H35	0.8927	0.0302	0.5517	0.024*
C36	0.6466 (2)	−0.3133 (2)	0.64373 (18)	0.0240 (6)
H36A	0.5696	−0.3239	0.6447	0.029*
H36B	0.6602	−0.3219	0.6998	0.029*
C37	0.7059 (3)	−0.3985 (3)	0.6124 (2)	0.0400 (8)
H37A	0.6825	−0.4693	0.6475	0.060*
H37B	0.7821	−0.3892	0.6122	0.060*
H37C	0.6913	−0.3917	0.5575	0.060*
C38	0.8433 (2)	−0.1705 (2)	0.65758 (18)	0.0251 (6)
H38A	0.9147	−0.1438	0.6302	0.030*
H38B	0.8459	−0.2490	0.6790	0.030*
C39	0.8137 (3)	−0.1228 (3)	0.7280 (2)	0.0386 (8)
H39A	0.8662	−0.1428	0.7657	0.058*
H39B	0.7437	−0.1502	0.7560	0.058*
H39C	0.8123	−0.0450	0.7072	0.058*
C41	0.8265 (2)	0.1450 (2)	0.47114 (16)	0.0178 (5)
C42	0.8963 (2)	0.2334 (2)	0.46698 (17)	0.0190 (5)
C43	0.8602 (2)	0.3220 (2)	0.41515 (17)	0.0193 (6)
C44	0.7680 (2)	0.2871 (2)	0.38547 (16)	0.0155 (5)
C45	0.70780 (19)	0.3509 (2)	0.32704 (16)	0.0153 (5)
C46	0.9872 (2)	0.2246 (2)	0.51652 (18)	0.0249 (6)
H46A	1.0368	0.2859	0.4911	0.030*
H46B	1.0260	0.1588	0.5158	0.030*
C47	0.9515 (3)	0.2221 (3)	0.6046 (2)	0.0350 (7)
H47A	1.0135	0.2168	0.6332	0.052*
H47B	0.9040	0.1604	0.6308	0.052*
H47C	0.9141	0.2876	0.6060	0.052*
C48	0.9116 (2)	0.4323 (2)	0.3936 (2)	0.0305 (7)
H48A	0.8968	0.4738	0.3392	0.037*
H48B	0.9892	0.4255	0.3919	0.037*
C49	0.8704 (3)	0.4925 (3)	0.4548 (2)	0.0449 (10)
H49A	0.9053	0.5630	0.4391	0.067*
H49B	0.8860	0.4522	0.5085	0.067*
H49C	0.7938	0.5008	0.4556	0.067*
C51	0.7150 (2)	0.4650 (2)	0.31069 (16)	0.0183 (5)
C52	0.7174 (2)	0.5603 (2)	0.30094 (17)	0.0209 (6)
C53	0.7293 (2)	0.6741 (2)	0.28496 (18)	0.0209 (6)
C54	0.7354 (2)	0.7210 (2)	0.34747 (18)	0.0230 (6)
H54	0.7255	0.6778	0.4019	0.028*
C55	0.7558 (2)	0.8297 (2)	0.33066 (18)	0.0227 (6)
H55	0.7600	0.8593	0.3739	0.027*
C56	0.7702 (2)	0.8965 (2)	0.25137 (17)	0.0198 (6)
C57	0.7595 (2)	0.8507 (2)	0.18866 (19)	0.0253 (6)
H57	0.7667	0.8946	0.1344	0.030*
C58	0.7387 (2)	0.7418 (2)	0.20564 (18)	0.0246 (6)
H58	0.7306	0.7128	0.1627	0.030*
C61	0.8011 (2)	1.0119 (2)	0.23223 (17)	0.0198 (6)
C62	0.7735 (2)	1.0881 (2)	0.16376 (18)	0.0236 (6)
H62	0.7318	1.0666	0.1296	0.028*
C63	0.8058 (2)	1.1949 (2)	0.14449 (19)	0.0247 (6)
H63	0.7878	1.2454	0.0972	0.030*
C64	0.8646 (2)	1.2253 (2)	0.19591 (18)	0.0215 (6)
C65	0.8919 (2)	1.1534 (2)	0.26516 (18)	0.0227 (6)
H65	0.9316	1.1764	0.2998	0.027*
C66	0.8601 (2)	1.0461 (2)	0.28359 (18)	0.0222 (6)
H66	0.8785	0.9962	0.3310	0.027*
O67	0.89586 (15)	1.33467 (15)	0.17869 (13)	0.0259 (4)
C68	0.9986 (2)	1.3572 (2)	0.14739 (17)	0.0214 (6)
O68	1.05803 (17)	1.29315 (17)	0.12858 (16)	0.0374 (5)
C71	1.0308 (2)	1.4690 (2)	0.13769 (17)	0.0210 (6)
C72	0.9702 (2)	1.5466 (2)	0.15402 (18)	0.0249 (6)
H72	0.8974	1.5370	0.1751	0.030*
C73	1.0307 (2)	1.6510 (2)	0.13522 (19)	0.0265 (6)
N74	1.13712 (19)	1.61827 (19)	0.10616 (17)	0.0301 (6)
O74	1.21643 (19)	1.68318 (19)	0.08179 (18)	0.0493 (7)
C75	1.1450 (2)	1.5053 (2)	0.10581 (18)	0.0239 (6)
C76	0.9904 (3)	1.7391 (3)	0.0672 (2)	0.0377 (8)
H76A	1.0323	1.8047	0.0574	0.057*
H76B	0.9159	1.7520	0.0828	0.057*
H76C	0.9973	1.7167	0.0178	0.057*
C77	1.0364 (3)	1.6889 (3)	0.2107 (2)	0.0377 (8)
H77A	1.0765	1.7566	0.1951	0.057*
H77B	1.0717	1.6353	0.2499	0.057*
H77C	0.9646	1.6989	0.2348	0.057*
C78	1.1789 (3)	1.5003 (3)	0.0199 (2)	0.0432 (9)
H78A	1.2529	1.5245	0.0031	0.065*
H78B	1.1341	1.5465	−0.0166	0.065*
H78C	1.1715	1.4268	0.0180	0.065*
C79	1.2235 (3)	1.4492 (3)	0.1627 (3)	0.0464 (9)
H79A	1.2954	1.4755	0.1390	0.070*
H79B	1.2188	1.3722	0.1707	0.070*
H79C	1.2064	1.4641	0.2147	0.070*
C81	0.8274 (5)	0.9016 (4)	0.9300 (3)	0.0688 (15)
H81	0.8868	0.8704	0.9074	0.083*
C82	0.8316 (4)	1.0068 (4)	0.9282 (3)	0.0622 (12)
H82	0.8946	1.0479	0.9051	0.075*
C83	0.7458 (4)	1.0532 (3)	0.9596 (3)	0.0547 (11)
H83	0.7492	1.1265	0.9572	0.066*
C84	0.6547 (4)	0.9939 (3)	0.9944 (3)	0.0550 (11)
H84	0.5953	1.0259	1.0161	0.066*
C85	0.6503 (4)	0.8868 (4)	0.9976 (3)	0.0673 (14)
H85	0.5882	0.8449	1.0222	0.081*
C86	0.7370 (6)	0.8416 (3)	0.9646 (3)	0.0767 (18)
H86	0.7339	0.7687	0.9658	0.092*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01707 (16)	0.00907 (15)	0.01742 (17)	−0.00112 (11)	−0.00445 (12)	−0.00387 (12)
N1	0.0189 (11)	0.0132 (11)	0.0174 (12)	−0.0007 (8)	−0.0049 (9)	−0.0041 (9)
N2	0.0207 (11)	0.0125 (11)	0.0209 (12)	−0.0005 (8)	−0.0030 (9)	−0.0040 (9)
N3	0.0204 (11)	0.0130 (11)	0.0219 (12)	0.0001 (9)	−0.0053 (9)	−0.0052 (9)
N4	0.0191 (11)	0.0135 (11)	0.0183 (12)	0.0000 (8)	−0.0035 (9)	−0.0043 (9)
C11	0.0150 (12)	0.0129 (12)	0.0195 (13)	0.0013 (9)	0.0002 (10)	−0.0046 (10)
C12	0.0179 (13)	0.0130 (12)	0.0204 (14)	0.0014 (10)	−0.0001 (11)	−0.0033 (11)
C13	0.0200 (13)	0.0172 (13)	0.0184 (14)	0.0023 (10)	−0.0032 (11)	−0.0050 (11)
C14	0.0158 (12)	0.0160 (13)	0.0214 (14)	0.0005 (10)	−0.0040 (10)	−0.0077 (11)
C15	0.0213 (13)	0.0176 (13)	0.0237 (15)	0.0019 (10)	−0.0081 (11)	−0.0093 (11)
C16	0.0285 (15)	0.0159 (13)	0.0196 (14)	0.0001 (11)	−0.0058 (12)	−0.0017 (11)
C17	0.0345 (17)	0.0200 (15)	0.047 (2)	0.0071 (12)	−0.0161 (15)	−0.0122 (14)
C18	0.0302 (15)	0.0192 (14)	0.0249 (15)	0.0005 (11)	−0.0116 (12)	−0.0012 (12)
C19	0.0396 (19)	0.055 (2)	0.0236 (17)	−0.0034 (16)	−0.0078 (14)	−0.0126 (16)
C21	0.0156 (12)	0.0142 (12)	0.0239 (14)	−0.0006 (10)	−0.0041 (11)	−0.0091 (11)
C22	0.0187 (13)	0.0186 (13)	0.0276 (15)	0.0019 (10)	−0.0056 (11)	−0.0114 (12)
C23	0.0170 (13)	0.0147 (13)	0.0263 (15)	−0.0012 (10)	−0.0011 (11)	−0.0092 (11)
C24	0.0178 (13)	0.0155 (13)	0.0245 (15)	−0.0009 (10)	−0.0002 (11)	−0.0088 (11)
C25	0.0218 (13)	0.0124 (12)	0.0201 (14)	−0.0048 (10)	0.0022 (11)	−0.0029 (11)
C26	0.0293 (15)	0.0198 (14)	0.0339 (17)	−0.0021 (11)	−0.0134 (13)	−0.0077 (13)
C27	0.097 (4)	0.080 (3)	0.054 (3)	0.049 (3)	−0.046 (3)	−0.047 (3)
C28	0.0235 (14)	0.0187 (14)	0.0300 (16)	−0.0081 (11)	−0.0003 (12)	−0.0100 (12)
C29	0.0413 (18)	0.0151 (14)	0.047 (2)	−0.0037 (13)	−0.0031 (15)	−0.0098 (14)
C31	0.0238 (14)	0.0135 (12)	0.0182 (14)	0.0001 (10)	−0.0009 (11)	−0.0046 (11)
C32	0.0256 (14)	0.0178 (13)	0.0158 (13)	0.0019 (11)	−0.0004 (11)	−0.0051 (11)
C33	0.0237 (14)	0.0173 (13)	0.0206 (14)	0.0033 (10)	−0.0036 (11)	−0.0044 (11)
C34	0.0235 (14)	0.0133 (12)	0.0206 (14)	0.0016 (10)	−0.0047 (11)	−0.0052 (11)
C35	0.0208 (13)	0.0185 (13)	0.0238 (15)	0.0012 (10)	−0.0072 (11)	−0.0072 (11)
C36	0.0271 (15)	0.0183 (14)	0.0223 (15)	−0.0004 (11)	−0.0021 (12)	0.0004 (12)
C37	0.051 (2)	0.0205 (16)	0.045 (2)	−0.0009 (14)	0.0022 (17)	−0.0077 (15)
C38	0.0280 (15)	0.0225 (14)	0.0249 (15)	0.0028 (11)	−0.0092 (12)	−0.0049 (12)
C39	0.0392 (19)	0.051 (2)	0.0297 (18)	0.0106 (15)	−0.0120 (15)	−0.0150 (16)
C41	0.0200 (13)	0.0161 (13)	0.0195 (14)	−0.0006 (10)	−0.0030 (11)	−0.0085 (11)
C42	0.0169 (13)	0.0205 (14)	0.0220 (14)	−0.0023 (10)	−0.0036 (11)	−0.0093 (11)
C43	0.0175 (13)	0.0173 (13)	0.0244 (15)	−0.0035 (10)	−0.0004 (11)	−0.0088 (11)
C44	0.0190 (13)	0.0111 (12)	0.0161 (13)	−0.0031 (9)	0.0010 (10)	−0.0050 (10)
C45	0.0153 (12)	0.0128 (12)	0.0171 (13)	−0.0016 (9)	0.0016 (10)	−0.0047 (10)
C46	0.0200 (14)	0.0248 (15)	0.0320 (16)	−0.0008 (11)	−0.0083 (12)	−0.0093 (13)
C47	0.0380 (18)	0.0418 (19)	0.0315 (18)	−0.0030 (14)	−0.0143 (14)	−0.0161 (15)
C48	0.0257 (15)	0.0183 (14)	0.046 (2)	−0.0082 (11)	−0.0132 (14)	−0.0028 (13)
C49	0.070 (3)	0.0193 (16)	0.055 (2)	0.0031 (15)	−0.033 (2)	−0.0153 (16)
C51	0.0175 (13)	0.0172 (14)	0.0199 (14)	−0.0012 (10)	−0.0019 (11)	−0.0051 (11)
C52	0.0214 (13)	0.0155 (14)	0.0250 (15)	−0.0002 (10)	−0.0046 (11)	−0.0038 (11)
C53	0.0212 (13)	0.0120 (13)	0.0305 (16)	−0.0008 (10)	−0.0039 (11)	−0.0075 (11)
C54	0.0259 (15)	0.0168 (13)	0.0224 (14)	−0.0035 (11)	0.0011 (11)	−0.0014 (11)
C55	0.0261 (14)	0.0155 (13)	0.0281 (15)	−0.0014 (11)	−0.0010 (12)	−0.0098 (12)
C56	0.0189 (13)	0.0136 (13)	0.0279 (15)	0.0008 (10)	−0.0034 (11)	−0.0071 (11)
C57	0.0342 (16)	0.0141 (13)	0.0282 (16)	0.0016 (11)	−0.0089 (13)	−0.0047 (12)
C58	0.0337 (16)	0.0150 (13)	0.0286 (16)	−0.0012 (11)	−0.0081 (13)	−0.0098 (12)
C61	0.0177 (13)	0.0159 (13)	0.0267 (15)	−0.0012 (10)	−0.0007 (11)	−0.0085 (11)
C62	0.0250 (14)	0.0181 (14)	0.0279 (16)	−0.0016 (11)	−0.0070 (12)	−0.0054 (12)
C63	0.0279 (15)	0.0158 (13)	0.0283 (16)	0.0014 (11)	−0.0032 (12)	−0.0032 (12)
C64	0.0181 (13)	0.0116 (12)	0.0340 (16)	−0.0010 (10)	0.0015 (11)	−0.0074 (12)
C65	0.0244 (14)	0.0161 (13)	0.0282 (15)	−0.0034 (11)	−0.0018 (12)	−0.0081 (12)
C66	0.0250 (14)	0.0151 (13)	0.0264 (15)	0.0017 (10)	−0.0049 (12)	−0.0054 (11)
O67	0.0230 (10)	0.0110 (9)	0.0418 (13)	−0.0037 (7)	0.0034 (9)	−0.0075 (9)
C68	0.0221 (14)	0.0176 (13)	0.0230 (15)	−0.0003 (11)	−0.0029 (11)	−0.0033 (11)
O68	0.0304 (12)	0.0213 (11)	0.0585 (16)	−0.0017 (9)	0.0113 (11)	−0.0159 (11)
C71	0.0213 (14)	0.0172 (13)	0.0219 (14)	−0.0034 (10)	−0.0025 (11)	−0.0016 (11)
C72	0.0217 (14)	0.0220 (14)	0.0308 (16)	−0.0017 (11)	0.0001 (12)	−0.0090 (13)
C73	0.0270 (15)	0.0210 (14)	0.0309 (16)	−0.0030 (11)	−0.0012 (13)	−0.0077 (13)
N74	0.0253 (13)	0.0176 (12)	0.0441 (16)	−0.0096 (10)	0.0031 (11)	−0.0068 (11)
O74	0.0348 (13)	0.0313 (13)	0.077 (2)	−0.0190 (10)	0.0136 (13)	−0.0165 (13)
C75	0.0203 (14)	0.0169 (13)	0.0318 (16)	−0.0040 (10)	0.0017 (12)	−0.0049 (12)
C76	0.048 (2)	0.0261 (17)	0.0382 (19)	0.0019 (14)	−0.0053 (16)	−0.0073 (15)
C77	0.046 (2)	0.0303 (17)	0.041 (2)	−0.0087 (14)	−0.0035 (16)	−0.0168 (15)
C78	0.048 (2)	0.040 (2)	0.038 (2)	−0.0122 (16)	0.0170 (16)	−0.0137 (17)
C79	0.0290 (18)	0.037 (2)	0.069 (3)	0.0012 (14)	−0.0165 (18)	−0.0039 (18)
C81	0.108 (4)	0.059 (3)	0.057 (3)	0.034 (3)	−0.037 (3)	−0.035 (2)
C82	0.092 (4)	0.049 (2)	0.048 (3)	0.004 (2)	−0.016 (2)	−0.015 (2)
C83	0.090 (3)	0.0263 (18)	0.053 (3)	0.010 (2)	−0.031 (2)	−0.0103 (18)
C84	0.074 (3)	0.045 (2)	0.057 (3)	0.018 (2)	−0.037 (2)	−0.020 (2)
C85	0.096 (4)	0.043 (2)	0.070 (3)	−0.012 (2)	−0.045 (3)	−0.012 (2)
C86	0.148 (5)	0.029 (2)	0.077 (3)	0.025 (3)	−0.070 (4)	−0.032 (2)

Geometric parameters (Å, º)

Cu1—N2	2.004 (2)	C43—C48	1.520 (4)
Cu1—N1	2.008 (2)	C44—C45	1.422 (4)
Cu1—N4	2.008 (2)	C45—C51	1.441 (4)
Cu1—N3	2.009 (2)	C46—C47	1.537 (4)
N1—C11	1.384 (3)	C46—H46A	0.9900
N1—C14	1.388 (3)	C46—H46B	0.9900
N2—C24	1.380 (4)	C47—H47A	0.9800
N2—C21	1.385 (3)	C47—H47B	0.9800
N3—C31	1.384 (3)	C47—H47C	0.9800
N3—C34	1.387 (3)	C48—C49	1.538 (5)
N4—C41	1.388 (3)	C48—H48A	0.9900
N4—C44	1.390 (3)	C48—H48B	0.9900
C11—C45	1.432 (3)	C49—H49A	0.9800
C11—C12	1.468 (4)	C49—H49B	0.9800
C12—C13	1.374 (4)	C49—H49C	0.9800
C12—C16	1.510 (4)	C51—C52	1.211 (4)
C13—C14	1.444 (4)	C52—C53	1.443 (4)
C13—C18	1.521 (4)	C53—C58	1.405 (4)
C14—C15	1.401 (3)	C53—C54	1.409 (4)
C15—C21	1.387 (4)	C54—C55	1.391 (4)
C15—H15	0.9500	C54—H54	0.9500
C16—C17	1.534 (4)	C55—C56	1.400 (4)
C16—H16A	0.9900	C55—H55	0.9500
C16—H16B	0.9900	C56—C57	1.412 (4)
C17—H17A	0.9800	C56—C61	1.500 (4)
C17—H17B	0.9800	C57—C58	1.394 (4)
C17—H17C	0.9800	C57—H57	0.9500
C18—C19	1.519 (5)	C58—H58	0.9500
C18—H18A	0.9900	C61—C62	1.401 (4)
C18—H18B	0.9900	C61—C66	1.410 (4)
C19—H19A	0.9800	C62—C63	1.397 (4)
C19—H19B	0.9800	C62—H62	0.9500
C19—H19C	0.9800	C63—C64	1.385 (4)
C21—C22	1.463 (3)	C63—H63	0.9500
C22—C23	1.365 (4)	C64—C65	1.384 (4)
C22—C26	1.522 (4)	C64—O67	1.429 (3)
C23—C24	1.461 (3)	C65—C66	1.402 (4)
C23—C28	1.510 (4)	C65—H65	0.9500
C24—C25	1.395 (4)	C66—H66	0.9500
C25—C31	1.397 (4)	O67—C68	1.354 (3)
C25—H25	0.9500	C68—O68	1.209 (3)
C26—C27	1.526 (5)	C68—C71	1.483 (4)
C26—H26A	0.9900	C71—C72	1.341 (4)
C26—H26B	0.9900	C71—C75	1.520 (4)
C27—H27A	0.9800	C72—C73	1.510 (4)
C27—H27B	0.9800	C72—H72	0.9500
C27—H27C	0.9800	C73—N74	1.487 (4)
C28—C29	1.535 (4)	C73—C76	1.537 (4)
C28—H28A	0.9900	C73—C77	1.545 (4)
C28—H28B	0.9900	N74—O74	1.278 (3)
C29—H29A	0.9800	N74—C75	1.483 (4)
C29—H29B	0.9800	C75—C78	1.527 (5)
C29—H29C	0.9800	C75—C79	1.531 (4)
C31—C32	1.456 (4)	C76—H76A	0.9800
C32—C33	1.376 (4)	C76—H76B	0.9800
C32—C36	1.510 (4)	C76—H76C	0.9800
C33—C34	1.450 (4)	C77—H77A	0.9800
C33—C38	1.512 (4)	C77—H77B	0.9800
C34—C35	1.386 (4)	C77—H77C	0.9800
C35—C41	1.386 (4)	C78—H78A	0.9800
C35—H35	0.9500	C78—H78B	0.9800
C36—C37	1.529 (4)	C78—H78C	0.9800
C36—H36A	0.9900	C79—H79A	0.9800
C36—H36B	0.9900	C79—H79B	0.9800
C37—H37A	0.9800	C79—H79C	0.9800
C37—H37B	0.9800	C81—C82	1.371 (6)
C37—H37C	0.9800	C81—C86	1.373 (8)
C38—C39	1.536 (4)	C81—H81	0.9500
C38—H38A	0.9900	C82—C83	1.373 (7)
C38—H38B	0.9900	C82—H82	0.9500
C39—H39A	0.9800	C83—C84	1.376 (7)
C39—H39B	0.9800	C83—H83	0.9500
C39—H39C	0.9800	C84—C85	1.391 (6)
C41—C42	1.451 (3)	C84—H84	0.9500
C42—C43	1.366 (4)	C85—C86	1.384 (8)
C42—C46	1.518 (3)	C85—H85	0.9500
C43—C44	1.474 (3)	C86—H86	0.9500
N2—Cu1—N1	91.49 (9)	C41—C42—C46	124.0 (2)
N2—Cu1—N4	177.88 (10)	C42—C43—C44	106.6 (2)
N1—Cu1—N4	88.66 (9)	C42—C43—C48	124.1 (2)
N2—Cu1—N3	88.59 (9)	C44—C43—C48	129.3 (2)
N1—Cu1—N3	177.93 (10)	N4—C44—C45	123.4 (2)
N4—Cu1—N3	91.18 (9)	N4—C44—C43	109.8 (2)
C11—N1—C14	105.7 (2)	C45—C44—C43	126.8 (2)
C11—N1—Cu1	129.20 (16)	C44—C45—C11	123.8 (2)
C14—N1—Cu1	125.07 (17)	C44—C45—C51	118.1 (2)
C24—N2—C21	105.3 (2)	C11—C45—C51	118.1 (2)
C24—N2—Cu1	127.97 (17)	C42—C46—C47	113.4 (2)
C21—N2—Cu1	126.71 (18)	C42—C46—H46A	108.9
C31—N3—C34	105.2 (2)	C47—C46—H46A	108.9
C31—N3—Cu1	128.41 (17)	C42—C46—H46B	108.9
C34—N3—Cu1	126.40 (17)	C47—C46—H46B	108.9
C41—N4—C44	105.8 (2)	H46A—C46—H46B	107.7
C41—N4—Cu1	124.93 (17)	C46—C47—H47A	109.5
C44—N4—Cu1	129.12 (17)	C46—C47—H47B	109.5
N1—C11—C45	123.3 (2)	H47A—C47—H47B	109.5
N1—C11—C12	110.4 (2)	C46—C47—H47C	109.5
C45—C11—C12	126.2 (2)	H47A—C47—H47C	109.5
C13—C12—C11	105.9 (2)	H47B—C47—H47C	109.5
C13—C12—C16	123.7 (2)	C43—C48—C49	111.7 (3)
C11—C12—C16	130.4 (2)	C43—C48—H48A	109.3
C12—C13—C14	107.5 (2)	C49—C48—H48A	109.3
C12—C13—C18	127.4 (2)	C43—C48—H48B	109.3
C14—C13—C18	125.1 (2)	C49—C48—H48B	109.3
N1—C14—C15	125.2 (2)	H48A—C48—H48B	107.9
N1—C14—C13	110.5 (2)	C48—C49—H49A	109.5
C15—C14—C13	124.3 (2)	C48—C49—H49B	109.5
C21—C15—C14	126.8 (2)	H49A—C49—H49B	109.5
C21—C15—H15	116.6	C48—C49—H49C	109.5
C14—C15—H15	116.6	H49A—C49—H49C	109.5
C12—C16—C17	113.5 (2)	H49B—C49—H49C	109.5
C12—C16—H16A	108.9	C52—C51—C45	176.4 (3)
C17—C16—H16A	108.9	C51—C52—C53	174.9 (3)
C12—C16—H16B	108.9	C58—C53—C54	117.6 (2)
C17—C16—H16B	108.9	C58—C53—C52	120.8 (2)
H16A—C16—H16B	107.7	C54—C53—C52	121.6 (3)
C16—C17—H17A	109.5	C55—C54—C53	121.0 (3)
C16—C17—H17B	109.5	C55—C54—H54	119.5
H17A—C17—H17B	109.5	C53—C54—H54	119.5
C16—C17—H17C	109.5	C54—C55—C56	121.4 (3)
H17A—C17—H17C	109.5	C54—C55—H55	119.3
H17B—C17—H17C	109.5	C56—C55—H55	119.3
C19—C18—C13	113.4 (2)	C55—C56—C57	117.9 (2)
C19—C18—H18A	108.9	C55—C56—C61	121.7 (2)
C13—C18—H18A	108.9	C57—C56—C61	120.3 (3)
C19—C18—H18B	108.9	C58—C57—C56	120.6 (3)
C13—C18—H18B	108.9	C58—C57—H57	119.7
H18A—C18—H18B	107.7	C56—C57—H57	119.7
C18—C19—H19A	109.5	C57—C58—C53	121.4 (3)
C18—C19—H19B	109.5	C57—C58—H58	119.3
H19A—C19—H19B	109.5	C53—C58—H58	119.3
C18—C19—H19C	109.5	C62—C61—C66	118.3 (2)
H19A—C19—H19C	109.5	C62—C61—C56	121.8 (2)
H19B—C19—H19C	109.5	C66—C61—C56	119.9 (2)
N2—C21—C15	123.7 (2)	C63—C62—C61	121.7 (2)
N2—C21—C22	110.5 (2)	C63—C62—H62	119.2
C15—C21—C22	125.7 (2)	C61—C62—H62	119.2
C23—C22—C21	106.8 (2)	C64—C63—C62	118.4 (3)
C23—C22—C26	127.9 (2)	C64—C63—H63	120.8
C21—C22—C26	125.2 (3)	C62—C63—H63	120.8
C22—C23—C24	106.3 (2)	C65—C64—C63	122.0 (2)
C22—C23—C28	128.7 (2)	C65—C64—O67	118.6 (2)
C24—C23—C28	124.9 (2)	C63—C64—O67	119.4 (3)
N2—C24—C25	124.8 (2)	C64—C65—C66	119.2 (2)
N2—C24—C23	111.1 (2)	C64—C65—H65	120.4
C25—C24—C23	124.0 (2)	C66—C65—H65	120.4
C24—C25—C31	124.7 (2)	C65—C66—C61	120.4 (3)
C24—C25—H25	117.7	C65—C66—H66	119.8
C31—C25—H25	117.7	C61—C66—H66	119.8
C22—C26—C27	111.1 (3)	C68—O67—C64	114.7 (2)
C22—C26—H26A	109.4	O68—C68—O67	123.6 (2)
C27—C26—H26A	109.4	O68—C68—C71	123.2 (3)
C22—C26—H26B	109.4	O67—C68—C71	113.2 (2)
C27—C26—H26B	109.4	C72—C71—C68	127.7 (3)
H26A—C26—H26B	108.0	C72—C71—C75	113.0 (2)
C26—C27—H27A	109.5	C68—C71—C75	119.4 (2)
C26—C27—H27B	109.5	C71—C72—C73	112.5 (3)
H27A—C27—H27B	109.5	C71—C72—H72	123.8
C26—C27—H27C	109.5	C73—C72—H72	123.8
H27A—C27—H27C	109.5	N74—C73—C72	99.8 (2)
H27B—C27—H27C	109.5	N74—C73—C76	109.4 (3)
C23—C28—C29	114.1 (2)	C72—C73—C76	112.9 (2)
C23—C28—H28A	108.7	N74—C73—C77	109.9 (2)
C29—C28—H28A	108.7	C72—C73—C77	112.9 (3)
C23—C28—H28B	108.7	C76—C73—C77	111.3 (3)
C29—C28—H28B	108.7	O74—N74—C75	121.9 (3)
H28A—C28—H28B	107.6	O74—N74—C73	122.5 (2)
C28—C29—H29A	109.5	C75—N74—C73	115.6 (2)
C28—C29—H29B	109.5	N74—C75—C71	99.2 (2)
H29A—C29—H29B	109.5	N74—C75—C78	109.5 (3)
C28—C29—H29C	109.5	C71—C75—C78	113.5 (2)
H29A—C29—H29C	109.5	N74—C75—C79	109.3 (2)
H29B—C29—H29C	109.5	C71—C75—C79	113.1 (3)
N3—C31—C25	123.8 (2)	C78—C75—C79	111.4 (3)
N3—C31—C32	111.0 (2)	C73—C76—H76A	109.5
C25—C31—C32	125.0 (2)	C73—C76—H76B	109.5
C33—C32—C31	106.2 (2)	H76A—C76—H76B	109.5
C33—C32—C36	127.3 (2)	C73—C76—H76C	109.5
C31—C32—C36	126.4 (2)	H76A—C76—H76C	109.5
C32—C33—C34	106.8 (2)	H76B—C76—H76C	109.5
C32—C33—C38	128.0 (3)	C73—C77—H77A	109.5
C34—C33—C38	125.1 (2)	C73—C77—H77B	109.5
C35—C34—N3	124.1 (2)	H77A—C77—H77B	109.5
C35—C34—C33	125.0 (2)	C73—C77—H77C	109.5
N3—C34—C33	110.9 (2)	H77A—C77—H77C	109.5
C34—C35—C41	126.5 (2)	H77B—C77—H77C	109.5
C34—C35—H35	116.7	C75—C78—H78A	109.5
C41—C35—H35	116.7	C75—C78—H78B	109.5
C32—C36—C37	112.7 (3)	H78A—C78—H78B	109.5
C32—C36—H36A	109.1	C75—C78—H78C	109.5
C37—C36—H36A	109.1	H78A—C78—H78C	109.5
C32—C36—H36B	109.1	H78B—C78—H78C	109.5
C37—C36—H36B	109.1	C75—C79—H79A	109.5
H36A—C36—H36B	107.8	C75—C79—H79B	109.5
C36—C37—H37A	109.5	H79A—C79—H79B	109.5
C36—C37—H37B	109.5	C75—C79—H79C	109.5
H37A—C37—H37B	109.5	H79A—C79—H79C	109.5
C36—C37—H37C	109.5	H79B—C79—H79C	109.5
H37A—C37—H37C	109.5	C82—C81—C86	119.7 (5)
H37B—C37—H37C	109.5	C82—C81—H81	120.1
C33—C38—C39	112.2 (2)	C86—C81—H81	120.1
C33—C38—H38A	109.2	C81—C82—C83	120.7 (5)
C39—C38—H38A	109.2	C81—C82—H82	119.6
C33—C38—H38B	109.2	C83—C82—H82	119.6
C39—C38—H38B	109.2	C82—C83—C84	120.1 (4)
H38A—C38—H38B	107.9	C82—C83—H83	120.0
C38—C39—H39A	109.5	C84—C83—H83	120.0
C38—C39—H39B	109.5	C83—C84—C85	119.6 (5)
H39A—C39—H39B	109.5	C83—C84—H84	120.2
C38—C39—H39C	109.5	C85—C84—H84	120.2
H39A—C39—H39C	109.5	C86—C85—C84	119.6 (5)
H39B—C39—H39C	109.5	C86—C85—H85	120.2
C35—C41—N4	125.5 (2)	C84—C85—H85	120.2
C35—C41—C42	123.8 (2)	C81—C86—C85	120.3 (4)
N4—C41—C42	110.6 (2)	C81—C86—H86	119.9
C43—C42—C41	107.2 (2)	C85—C86—H86	119.9
C43—C42—C46	128.8 (2)
N2—Cu1—N1—C11	170.4 (2)	C34—C33—C38—C39	79.7 (4)
N4—Cu1—N1—C11	−11.7 (2)	C34—C35—C41—N4	−3.2 (5)
N2—Cu1—N1—C14	−9.2 (2)	C34—C35—C41—C42	173.1 (3)
N4—Cu1—N1—C14	168.6 (2)	C44—N4—C41—C35	175.5 (3)
N1—Cu1—N2—C24	−171.2 (2)	Cu1—N4—C41—C35	−8.2 (4)
N3—Cu1—N2—C24	10.9 (2)	C44—N4—C41—C42	−1.2 (3)
N1—Cu1—N2—C21	10.3 (2)	Cu1—N4—C41—C42	175.14 (18)
N3—Cu1—N2—C21	−167.6 (2)	C35—C41—C42—C43	−175.2 (3)
N2—Cu1—N3—C31	−12.4 (2)	N4—C41—C42—C43	1.6 (3)
N4—Cu1—N3—C31	169.7 (2)	C35—C41—C42—C46	1.6 (4)
N2—Cu1—N3—C34	168.6 (2)	N4—C41—C42—C46	178.4 (2)
N4—Cu1—N3—C34	−9.2 (2)	C41—C42—C43—C44	−1.2 (3)
N1—Cu1—N4—C41	−166.1 (2)	C46—C42—C43—C44	−177.9 (3)
N3—Cu1—N4—C41	11.8 (2)	C41—C42—C43—C48	−179.8 (3)
N1—Cu1—N4—C44	9.3 (2)	C46—C42—C43—C48	3.6 (5)
N3—Cu1—N4—C44	−172.7 (2)	C41—N4—C44—C45	177.7 (2)
C14—N1—C11—C45	−177.0 (2)	Cu1—N4—C44—C45	1.5 (4)
Cu1—N1—C11—C45	3.3 (4)	C41—N4—C44—C43	0.4 (3)
C14—N1—C11—C12	−0.4 (3)	Cu1—N4—C44—C43	−175.71 (18)
Cu1—N1—C11—C12	179.86 (18)	C42—C43—C44—N4	0.5 (3)
N1—C11—C12—C13	−0.4 (3)	C48—C43—C44—N4	179.0 (3)
C45—C11—C12—C13	176.1 (3)	C42—C43—C44—C45	−176.6 (3)
N1—C11—C12—C16	−179.0 (3)	C48—C43—C44—C45	1.9 (5)
C45—C11—C12—C16	−2.6 (5)	N4—C44—C45—C11	−15.4 (4)
C11—C12—C13—C14	1.0 (3)	C43—C44—C45—C11	161.4 (3)
C16—C12—C13—C14	179.8 (2)	N4—C44—C45—C51	164.1 (2)
C11—C12—C13—C18	−178.5 (3)	C43—C44—C45—C51	−19.1 (4)
C16—C12—C13—C18	0.3 (4)	N1—C11—C45—C44	12.9 (4)
C11—N1—C14—C15	−175.5 (3)	C12—C11—C45—C44	−163.1 (3)
Cu1—N1—C14—C15	4.2 (4)	N1—C11—C45—C51	−166.5 (2)
C11—N1—C14—C13	1.0 (3)	C12—C11—C45—C51	17.5 (4)
Cu1—N1—C14—C13	−179.22 (18)	C43—C42—C46—C47	98.5 (4)
C12—C13—C14—N1	−1.3 (3)	C41—C42—C46—C47	−77.6 (3)
C18—C13—C14—N1	178.2 (2)	C42—C43—C48—C49	−86.1 (3)
C12—C13—C14—C15	175.3 (3)	C44—C43—C48—C49	95.7 (4)
C18—C13—C14—C15	−5.3 (4)	C58—C53—C54—C55	−3.4 (4)
N1—C14—C15—C21	4.2 (5)	C52—C53—C54—C55	174.5 (3)
C13—C14—C15—C21	−171.9 (3)	C53—C54—C55—C56	0.5 (4)
C13—C12—C16—C17	91.9 (3)	C54—C55—C56—C57	2.3 (4)
C11—C12—C16—C17	−89.6 (3)	C54—C55—C56—C61	−174.8 (2)
C12—C13—C18—C19	96.9 (3)	C55—C56—C57—C58	−2.0 (4)
C14—C13—C18—C19	−82.5 (4)	C61—C56—C57—C58	175.1 (3)
C24—N2—C21—C15	175.1 (3)	C56—C57—C58—C53	−1.0 (4)
Cu1—N2—C21—C15	−6.1 (4)	C54—C53—C58—C57	3.7 (4)
C24—N2—C21—C22	−1.7 (3)	C52—C53—C58—C57	−174.2 (3)
Cu1—N2—C21—C22	177.09 (18)	C55—C56—C61—C62	−152.4 (3)
C14—C15—C21—N2	−3.2 (5)	C57—C56—C61—C62	30.6 (4)
C14—C15—C21—C22	173.1 (3)	C55—C56—C61—C66	28.0 (4)
N2—C21—C22—C23	2.8 (3)	C57—C56—C61—C66	−149.0 (3)
C15—C21—C22—C23	−173.9 (3)	C66—C61—C62—C63	2.0 (4)
N2—C21—C22—C26	−173.5 (2)	C56—C61—C62—C63	−177.6 (3)
C15—C21—C22—C26	9.8 (4)	C61—C62—C63—C64	−1.4 (4)
C21—C22—C23—C24	−2.6 (3)	C62—C63—C64—C65	−0.1 (4)
C26—C22—C23—C24	173.6 (3)	C62—C63—C64—O67	−178.2 (3)
C21—C22—C23—C28	179.8 (3)	C63—C64—C65—C66	0.8 (4)
C26—C22—C23—C28	−4.0 (5)	O67—C64—C65—C66	178.9 (2)
C21—N2—C24—C25	175.5 (3)	C64—C65—C66—C61	−0.1 (4)
Cu1—N2—C24—C25	−3.2 (4)	C62—C61—C66—C65	−1.3 (4)
C21—N2—C24—C23	0.1 (3)	C56—C61—C66—C65	178.3 (3)
Cu1—N2—C24—C23	−178.71 (17)	C65—C64—O67—C68	78.2 (3)
C22—C23—C24—N2	1.7 (3)	C63—C64—O67—C68	−103.6 (3)
C28—C23—C24—N2	179.4 (2)	C64—O67—C68—O68	6.1 (4)
C22—C23—C24—C25	−173.8 (3)	C64—O67—C68—C71	−174.4 (2)
C28—C23—C24—C25	3.9 (4)	O68—C68—C71—C72	177.5 (3)
N2—C24—C25—C31	−8.5 (4)	O67—C68—C71—C72	−2.0 (4)
C23—C24—C25—C31	166.4 (3)	O68—C68—C71—C75	−2.6 (4)
C23—C22—C26—C27	−78.9 (4)	O67—C68—C71—C75	178.0 (2)
C21—C22—C26—C27	96.7 (4)	C68—C71—C72—C73	−179.1 (3)
C22—C23—C28—C29	103.0 (3)	C75—C71—C72—C73	0.9 (4)
C24—C23—C28—C29	−74.2 (4)	C71—C72—C73—N74	−0.7 (3)
C34—N3—C31—C25	−174.5 (3)	C71—C72—C73—C76	115.4 (3)
Cu1—N3—C31—C25	6.4 (4)	C71—C72—C73—C77	−117.2 (3)
C34—N3—C31—C32	0.2 (3)	C72—C73—N74—O74	179.1 (3)
Cu1—N3—C31—C32	−178.95 (18)	C76—C73—N74—O74	60.4 (4)
C24—C25—C31—N3	6.9 (4)	C77—C73—N74—O74	−62.1 (4)
C24—C25—C31—C32	−167.1 (3)	C72—C73—N74—C75	0.2 (3)
N3—C31—C32—C33	−1.2 (3)	C76—C73—N74—C75	−118.5 (3)
C25—C31—C32—C33	173.4 (3)	C77—C73—N74—C75	119.0 (3)
N3—C31—C32—C36	−178.4 (3)	O74—N74—C75—C71	−178.6 (3)
C25—C31—C32—C36	−3.8 (4)	C73—N74—C75—C71	0.3 (3)
C31—C32—C33—C34	1.7 (3)	O74—N74—C75—C78	−59.5 (4)
C36—C32—C33—C34	178.9 (3)	C73—N74—C75—C78	119.4 (3)
C31—C32—C33—C38	177.0 (3)	O74—N74—C75—C79	62.8 (4)
C36—C32—C33—C38	−5.9 (5)	C73—N74—C75—C79	−118.2 (3)
C31—N3—C34—C35	−176.8 (3)	C72—C71—C75—N74	−0.7 (3)
Cu1—N3—C34—C35	2.3 (4)	C68—C71—C75—N74	179.3 (2)
C31—N3—C34—C33	0.9 (3)	C72—C71—C75—C78	−116.8 (3)
Cu1—N3—C34—C33	−179.93 (18)	C68—C71—C75—C78	63.2 (4)
C32—C33—C34—C35	176.0 (3)	C72—C71—C75—C79	114.9 (3)
C38—C33—C34—C35	0.5 (5)	C68—C71—C75—C79	−65.0 (4)
C32—C33—C34—N3	−1.7 (3)	C86—C81—C82—C83	−1.0 (7)
C38—C33—C34—N3	−177.2 (3)	C81—C82—C83—C84	1.0 (6)
N3—C34—C35—C41	6.4 (5)	C82—C83—C84—C85	−0.1 (6)
C33—C34—C35—C41	−171.0 (3)	C83—C84—C85—C86	−1.0 (6)
C33—C32—C36—C37	−82.6 (4)	C82—C81—C86—C85	0.0 (7)
C31—C32—C36—C37	94.0 (3)	C84—C85—C86—C81	1.0 (6)
C32—C33—C38—C39	−94.8 (4)