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The asymmetric unit of the title salt, [Cu(C32H30N4)(C2H3N)][Cu(C32H30N4)(C2H3N)2](ClO4)2, contains two per­chlor­ate anions and two crystallographically distinct CuI complexes, viz. [Cu(L1b)(acetonitrile)]+ (A) and [Cu(L1b)(acetonitrile)2]+ (B), where L1b is 2,2′-bis­(1-propyl­benzimidazol-2-yl)biphenyl. The A and B cations exhibit approximate trigonal–planar and tetra­hedral coordination geometries, respectively. In the solid state, the ligand L1b is chiral but the crystal structure is a racemate. The cations form separate, enanti­omerically pure columns along the a-axis direction. Centrosymmetrically related alternating R and S columns of A and of B cations, centered about the planes y = 0 and y = {1 \over 2}, respectively, progress along the c-axis direction. The perchlorate ions, which form columns along the a-axis direction, are linked to the cations by C—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047386/sg2094sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047386/sg2094Isup2.hkl
Contains datablock I

CCDC reference: 630460

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.051
  • wR factor = 0.145
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.24 Ratio PLAT221_ALERT_4_B Large Solvent/Anion O Ueq(max)/Ueq(min) ... 4.03 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.52 Ratio
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.867 1.000 Tmin and Tmax expected: 0.720 0.947 RR = 1.140 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.14 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.13 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.23 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N52 .. 5.53 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N51 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N52 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 47.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.947 Tmax scaled 0.947 Tmin scaled 0.821
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT-Plus (Bruker, 2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-32 (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 2000).

rac-(acetonitrile)[2,2'-bis(1-propyl-1H-benzimidazol-2-yl)biphenyl]copper(I) bis(acetonitrile)[2,2'-bis(1-propyl-1H-benzimidazol-2-yl)biphenyl]copper(I) bis(perchlorate) top
Crystal data top
[Cu(C32H30N4)(C2H3N)][Cu(C32H30N4)(C2H3N)2](ClO4)2Z = 2
Mr = 1390.34F(000) = 1444
Triclinic, P1Dx = 1.389 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.8593 (15) ÅCell parameters from 975 reflections
b = 17.407 (3) Åθ = 5.2–49.9°
c = 22.760 (4) ŵ = 0.78 mm1
α = 71.424 (3)°T = 100 K
β = 87.901 (3)°Plate, colorless
γ = 88.588 (3)°0.43 × 0.38 × 0.07 mm
V = 3324.5 (10) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
11757 independent reflections
Radiation source: fine-focus sealed tube9415 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.1°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Blessing, 1995)
h = 1010
Tmin = 0.867, Tmax = 1.00k = 2020
26871 measured reflectionsl = 2727
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.145H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0813P)2 + 6.3573P]
where P = (Fo2 + 2Fc2)/3
11757 reflections(Δ/σ)max = 0.001
823 parametersΔρmax = 1.14 e Å3
16 restraintsΔρmin = 1.20 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.71596 (5)0.55291 (3)0.222723 (19)0.02283 (12)
N110.8186 (4)0.37040 (17)0.14127 (13)0.0245 (7)
N130.7383 (3)0.45708 (17)0.19026 (13)0.0203 (6)
N410.8808 (3)0.77329 (17)0.10137 (13)0.0211 (6)
N430.8092 (3)0.66157 (16)0.17690 (13)0.0193 (6)
N510.4932 (4)0.5907 (3)0.2175 (2)0.0561 (8)
N520.7795 (6)0.5157 (2)0.31249 (18)0.0554 (7)
C110.6832 (5)0.3409 (2)0.17035 (16)0.0277 (8)
C120.8464 (4)0.4398 (2)0.15476 (15)0.0206 (7)
C130.6343 (4)0.3952 (2)0.20166 (15)0.0231 (7)
C140.5000 (4)0.3819 (2)0.23682 (17)0.0302 (9)
H140.46700.41660.25850.036*
C150.4173 (5)0.3145 (3)0.23808 (18)0.0381 (10)
H150.32690.30430.26110.046*
C160.4655 (6)0.2619 (3)0.20600 (19)0.0458 (12)
H160.40620.21770.20800.055*
C170.5993 (5)0.2736 (2)0.17134 (18)0.0374 (10)
H170.63170.23860.14980.045*
C180.9142 (5)0.3323 (2)0.10389 (18)0.0358 (10)
H18A0.98360.37200.07780.043*
H18B0.85110.31410.07710.043*
C191.0041 (6)0.2600 (2)0.14498 (19)0.0413 (11)
H19A1.07090.27880.17020.050*
H19B0.93480.22180.17270.050*
C1A1.0964 (6)0.2173 (3)0.1074 (2)0.0525 (13)
H1A11.03010.19390.08550.079*
H1A21.15690.17530.13460.079*
H1A31.16100.25560.07820.079*
C210.9698 (4)0.5654 (2)0.08709 (15)0.0184 (7)
C220.9837 (4)0.4883 (2)0.13090 (15)0.0205 (7)
C231.1248 (4)0.4586 (2)0.15218 (17)0.0268 (8)
H231.13340.40770.18180.032*
C241.2527 (4)0.5036 (2)0.12983 (18)0.0297 (8)
H241.34730.48250.14360.036*
C251.2400 (4)0.5800 (2)0.08697 (17)0.0281 (8)
H251.32600.61050.07190.034*
C261.0995 (4)0.6113 (2)0.06645 (16)0.0227 (7)
H261.09140.66340.03860.027*
C310.8228 (4)0.5980 (2)0.05928 (14)0.0183 (7)
C320.7539 (4)0.6661 (2)0.06971 (15)0.0192 (7)
C330.6263 (4)0.7009 (2)0.03717 (16)0.0227 (7)
H330.58110.74640.04370.027*
C340.5658 (4)0.6682 (2)0.00502 (16)0.0247 (8)
H340.48190.69260.02730.030*
C350.6309 (4)0.5994 (2)0.01381 (16)0.0252 (8)
H350.58850.57640.04100.030*
C360.7587 (4)0.5647 (2)0.01780 (15)0.0215 (7)
H360.80240.51880.01140.026*
C410.9202 (4)0.7842 (2)0.15635 (16)0.0204 (7)
C420.8145 (4)0.69924 (19)0.11620 (15)0.0179 (7)
C430.8733 (4)0.7148 (2)0.20305 (15)0.0196 (7)
C440.8912 (4)0.7085 (2)0.26542 (17)0.0280 (8)
H440.85770.66340.29740.034*
C450.9606 (4)0.7717 (2)0.27748 (18)0.0300 (8)
H450.97280.76920.31850.036*
C461.0130 (4)0.8394 (2)0.22983 (19)0.0314 (9)
H461.06260.87980.23990.038*
C470.9929 (4)0.8478 (2)0.16834 (18)0.0265 (8)
H471.02590.89330.13660.032*
C480.9064 (4)0.8320 (2)0.03978 (16)0.0249 (8)
H48A0.89820.80480.00890.030*
H48B1.00830.85230.03670.030*
C490.7952 (4)0.9033 (2)0.02540 (17)0.0273 (8)
H49A0.69310.88360.02710.033*
H49B0.80150.93030.05650.033*
C4A0.8288 (5)0.9634 (2)0.03837 (18)0.0340 (9)
H4A10.93380.97690.04210.051*
H4A20.76851.01160.04370.051*
H4A30.80520.93960.06960.051*
C510.3872 (5)0.6295 (3)0.2042 (3)0.0561 (8)
C520.2523 (5)0.6813 (3)0.1864 (3)0.0561 (8)
H52A0.23960.71480.21260.084*
H52B0.16510.64800.19100.084*
H52C0.26380.71500.14400.084*
C530.8338 (7)0.5010 (3)0.3602 (2)0.0554 (7)
C540.9078 (7)0.4816 (3)0.4198 (2)0.0554 (7)
H54A0.92690.42430.43570.083*
H54B0.84340.49800.44860.083*
H54C1.00170.50990.41400.083*
Cu20.19512 (5)1.04191 (2)0.285046 (19)0.02090 (12)
N530.0065 (4)1.04503 (18)0.24117 (14)0.0268 (7)
N610.3866 (3)0.81477 (17)0.33001 (13)0.0209 (6)
N630.3085 (3)0.94257 (16)0.28742 (12)0.0186 (6)
N910.3282 (3)1.17827 (16)0.39282 (12)0.0175 (6)
N930.2293 (3)1.11581 (16)0.33158 (12)0.0184 (6)
C550.1070 (4)1.0305 (2)0.22664 (17)0.0277 (8)
C560.2544 (5)1.0103 (3)0.2095 (2)0.0421 (10)
H56A0.26770.95270.22540.063*
H56B0.26031.02800.16510.063*
H56C0.33231.03680.22670.063*
C610.4311 (4)0.8373 (2)0.26794 (16)0.0219 (7)
C620.3152 (4)0.8799 (2)0.33911 (15)0.0190 (7)
C630.3802 (4)0.9167 (2)0.24143 (16)0.0210 (7)
C640.4043 (4)0.9578 (2)0.17859 (16)0.0248 (8)
H640.36961.01080.16080.030*
C650.4818 (4)0.9166 (2)0.14375 (17)0.0295 (8)
H650.49930.94210.10150.035*
C660.5345 (4)0.8371 (3)0.17120 (18)0.0323 (9)
H660.58650.81110.14650.039*
C670.5124 (4)0.7959 (2)0.23318 (18)0.0290 (8)
H670.54940.74350.25110.035*
C680.4207 (5)0.7366 (2)0.37663 (18)0.0302 (8)
H68A0.40570.74180.41760.036*
H68B0.52620.72270.37180.036*
C690.3223 (5)0.6677 (3)0.3717 (2)0.0461 (11)
H69A0.21730.67930.37960.055*
H69B0.33190.66450.33000.055*
C6A0.3680 (8)0.5874 (3)0.4173 (3)0.0752 (18)
H6A10.47340.57720.41110.113*
H6A20.30960.54510.41120.113*
H6A30.35020.58900.45880.113*
C710.3148 (4)0.9389 (2)0.42487 (15)0.0184 (7)
C720.2511 (4)0.8847 (2)0.39875 (15)0.0193 (7)
C730.1222 (4)0.8421 (2)0.42624 (16)0.0230 (7)
H730.08110.80560.40920.028*
C740.0550 (4)0.8536 (2)0.47846 (17)0.0267 (8)
H740.03040.82450.49670.032*
C750.1144 (4)0.9086 (2)0.50376 (16)0.0240 (8)
H750.06730.91740.53830.029*
C760.2445 (4)0.9506 (2)0.47749 (15)0.0215 (7)
H760.28510.98680.49500.026*
C810.4605 (4)0.9785 (2)0.40014 (15)0.0189 (7)
C820.4777 (4)1.0623 (2)0.37614 (14)0.0183 (7)
C830.6208 (4)1.0945 (2)0.35752 (16)0.0228 (7)
H830.63201.15040.34170.027*
C840.7458 (4)1.0444 (2)0.36236 (16)0.0249 (8)
H840.84091.06660.35060.030*
C850.7298 (4)0.9606 (2)0.38476 (16)0.0246 (8)
H850.81360.92660.38730.030*
C860.5881 (4)0.9286 (2)0.40313 (15)0.0205 (7)
H860.57730.87260.41780.025*
C910.1932 (4)1.2187 (2)0.37213 (15)0.0204 (7)
C920.3444 (4)1.1175 (2)0.36693 (14)0.0177 (7)
C930.1333 (4)1.1792 (2)0.33386 (15)0.0192 (7)
C940.0017 (4)1.2067 (2)0.30397 (16)0.0248 (8)
H940.04351.18090.27850.030*
C950.0708 (4)1.2736 (2)0.31356 (17)0.0293 (8)
H950.16061.29350.29400.035*
C960.0087 (5)1.3121 (2)0.35193 (18)0.0313 (9)
H960.05871.35720.35730.038*
C970.1235 (4)1.2860 (2)0.38221 (17)0.0273 (8)
H970.16401.31180.40790.033*
C980.4300 (4)1.2006 (2)0.43377 (15)0.0225 (7)
H98A0.50081.15630.45060.027*
H98B0.37141.20880.46820.027*
C990.5176 (4)1.2771 (2)0.40089 (17)0.0270 (8)
H99A0.58191.26810.36820.032*
H99B0.44741.32090.38190.032*
C9A0.6140 (5)1.3014 (3)0.4456 (2)0.0414 (10)
H9A10.55001.31430.47620.062*
H9A20.67221.34800.42330.062*
H9A30.68081.25740.46570.062*
Cl10.31761 (10)0.85586 (5)0.96326 (4)0.0287 (2)
O110.2084 (4)0.91820 (18)0.94188 (15)0.0487 (8)
O120.4367 (5)0.8599 (3)0.9205 (2)0.108 (2)
O130.3775 (9)0.8618 (5)1.0159 (3)0.196 (5)
O140.2509 (5)0.7816 (2)0.9757 (4)0.135 (3)
Cl20.81011 (10)0.67043 (5)0.45767 (4)0.0253 (2)
O210.7709 (3)0.75449 (17)0.44548 (15)0.0388 (7)
O220.7520 (4)0.6424 (2)0.41043 (15)0.0523 (9)
O230.9703 (3)0.66080 (18)0.45839 (17)0.0492 (8)
O240.7479 (4)0.6241 (2)0.51579 (15)0.0513 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0286 (2)0.0189 (2)0.0208 (2)0.00218 (17)0.00206 (17)0.00627 (17)
N110.0400 (18)0.0181 (15)0.0159 (14)0.0033 (13)0.0010 (13)0.0058 (12)
N130.0245 (15)0.0168 (14)0.0186 (14)0.0012 (12)0.0017 (12)0.0041 (11)
N410.0267 (16)0.0176 (14)0.0184 (14)0.0016 (12)0.0007 (12)0.0050 (12)
N430.0233 (15)0.0176 (14)0.0172 (14)0.0001 (12)0.0008 (11)0.0055 (11)
N510.0334 (13)0.0672 (19)0.092 (2)0.0077 (12)0.0118 (14)0.0597 (17)
N520.097 (2)0.0310 (13)0.0408 (14)0.0040 (13)0.0252 (14)0.0125 (11)
C110.043 (2)0.0219 (18)0.0152 (17)0.0068 (16)0.0052 (15)0.0003 (14)
C120.0294 (19)0.0148 (16)0.0164 (16)0.0002 (14)0.0053 (14)0.0029 (13)
C130.0293 (19)0.0214 (18)0.0150 (16)0.0052 (15)0.0063 (14)0.0002 (14)
C140.033 (2)0.031 (2)0.0197 (18)0.0062 (17)0.0056 (15)0.0018 (15)
C150.037 (2)0.043 (2)0.023 (2)0.0167 (19)0.0045 (17)0.0056 (18)
C160.066 (3)0.035 (2)0.029 (2)0.030 (2)0.013 (2)0.0052 (18)
C170.061 (3)0.025 (2)0.024 (2)0.0161 (19)0.0057 (19)0.0039 (16)
C180.062 (3)0.023 (2)0.025 (2)0.0050 (19)0.0093 (19)0.0128 (16)
C190.072 (3)0.024 (2)0.027 (2)0.001 (2)0.008 (2)0.0090 (17)
C1A0.080 (4)0.035 (2)0.043 (3)0.002 (2)0.021 (2)0.014 (2)
C210.0230 (17)0.0205 (17)0.0156 (16)0.0004 (14)0.0018 (13)0.0112 (13)
C220.0276 (18)0.0194 (17)0.0170 (16)0.0001 (14)0.0012 (14)0.0094 (13)
C230.035 (2)0.0224 (18)0.0240 (18)0.0050 (16)0.0021 (15)0.0092 (15)
C240.0246 (19)0.037 (2)0.032 (2)0.0075 (16)0.0041 (16)0.0174 (17)
C250.0229 (19)0.038 (2)0.0263 (19)0.0047 (16)0.0036 (15)0.0137 (17)
C260.0268 (19)0.0245 (18)0.0173 (17)0.0044 (15)0.0046 (14)0.0077 (14)
C310.0235 (17)0.0171 (16)0.0124 (15)0.0039 (13)0.0043 (13)0.0025 (13)
C320.0238 (18)0.0199 (17)0.0136 (16)0.0031 (14)0.0033 (13)0.0049 (13)
C330.0235 (18)0.0222 (18)0.0219 (18)0.0010 (14)0.0028 (14)0.0068 (14)
C340.0209 (18)0.031 (2)0.0216 (18)0.0002 (15)0.0035 (14)0.0076 (15)
C350.0268 (19)0.031 (2)0.0207 (18)0.0076 (15)0.0016 (14)0.0124 (15)
C360.0262 (18)0.0202 (17)0.0195 (17)0.0025 (14)0.0028 (14)0.0088 (14)
C410.0224 (17)0.0187 (17)0.0216 (17)0.0023 (14)0.0018 (14)0.0084 (14)
C420.0185 (16)0.0154 (16)0.0208 (17)0.0009 (13)0.0006 (13)0.0074 (13)
C430.0215 (17)0.0182 (17)0.0209 (17)0.0008 (13)0.0037 (13)0.0087 (14)
C440.039 (2)0.0237 (19)0.0218 (18)0.0031 (16)0.0065 (16)0.0067 (15)
C450.035 (2)0.034 (2)0.0253 (19)0.0029 (17)0.0094 (16)0.0150 (17)
C460.033 (2)0.026 (2)0.042 (2)0.0006 (16)0.0092 (17)0.0185 (18)
C470.028 (2)0.0199 (18)0.032 (2)0.0031 (15)0.0009 (16)0.0090 (15)
C480.032 (2)0.0219 (18)0.0207 (18)0.0028 (15)0.0033 (15)0.0067 (14)
C490.033 (2)0.0224 (19)0.0245 (19)0.0017 (15)0.0015 (15)0.0051 (15)
C4A0.044 (2)0.028 (2)0.027 (2)0.0047 (18)0.0051 (17)0.0048 (17)
C510.0334 (13)0.0672 (19)0.092 (2)0.0077 (12)0.0118 (14)0.0597 (17)
C520.0334 (13)0.0672 (19)0.092 (2)0.0077 (12)0.0118 (14)0.0597 (17)
C530.097 (2)0.0310 (13)0.0408 (14)0.0040 (13)0.0252 (14)0.0125 (11)
C540.097 (2)0.0310 (13)0.0408 (14)0.0040 (13)0.0252 (14)0.0125 (11)
Cu20.0244 (2)0.0187 (2)0.0207 (2)0.00103 (17)0.00305 (17)0.00762 (17)
N530.0282 (18)0.0246 (16)0.0308 (17)0.0022 (13)0.0083 (14)0.0126 (13)
N610.0246 (15)0.0195 (15)0.0201 (15)0.0013 (12)0.0022 (12)0.0081 (12)
N630.0206 (14)0.0202 (15)0.0166 (14)0.0001 (12)0.0029 (11)0.0079 (12)
N910.0234 (15)0.0167 (14)0.0125 (13)0.0015 (11)0.0017 (11)0.0046 (11)
N930.0231 (15)0.0155 (14)0.0158 (14)0.0030 (11)0.0000 (11)0.0037 (11)
C550.033 (2)0.0257 (19)0.0266 (19)0.0015 (16)0.0061 (16)0.0104 (16)
C560.034 (2)0.052 (3)0.046 (3)0.002 (2)0.0145 (19)0.022 (2)
C610.0206 (17)0.0254 (18)0.0219 (18)0.0005 (14)0.0027 (14)0.0104 (15)
C620.0197 (17)0.0188 (17)0.0201 (17)0.0015 (13)0.0032 (13)0.0080 (14)
C630.0183 (17)0.0280 (19)0.0199 (17)0.0008 (14)0.0033 (13)0.0119 (14)
C640.0247 (19)0.030 (2)0.0196 (17)0.0009 (15)0.0033 (14)0.0081 (15)
C650.0263 (19)0.043 (2)0.0208 (18)0.0008 (17)0.0007 (15)0.0124 (17)
C660.027 (2)0.045 (2)0.032 (2)0.0061 (17)0.0034 (16)0.0232 (18)
C670.028 (2)0.029 (2)0.033 (2)0.0047 (16)0.0041 (16)0.0134 (17)
C680.040 (2)0.0218 (19)0.028 (2)0.0054 (16)0.0042 (17)0.0063 (16)
C690.045 (3)0.025 (2)0.062 (3)0.0043 (19)0.000 (2)0.004 (2)
C6A0.102 (5)0.035 (3)0.081 (4)0.011 (3)0.008 (4)0.006 (3)
C710.0217 (17)0.0177 (16)0.0144 (16)0.0016 (13)0.0025 (13)0.0030 (13)
C720.0231 (17)0.0176 (17)0.0169 (16)0.0004 (13)0.0018 (13)0.0050 (13)
C730.0264 (19)0.0218 (18)0.0214 (18)0.0037 (14)0.0043 (14)0.0073 (14)
C740.0236 (19)0.031 (2)0.0235 (18)0.0077 (15)0.0006 (14)0.0046 (15)
C750.0242 (18)0.031 (2)0.0157 (17)0.0002 (15)0.0028 (14)0.0068 (15)
C760.0264 (18)0.0199 (17)0.0190 (17)0.0002 (14)0.0035 (14)0.0070 (14)
C810.0230 (18)0.0223 (18)0.0135 (16)0.0023 (14)0.0036 (13)0.0082 (13)
C820.0232 (17)0.0212 (17)0.0125 (15)0.0005 (14)0.0020 (13)0.0079 (13)
C830.0265 (19)0.0223 (18)0.0201 (17)0.0061 (14)0.0005 (14)0.0074 (14)
C840.0213 (18)0.034 (2)0.0211 (18)0.0060 (15)0.0020 (14)0.0106 (15)
C850.0233 (18)0.031 (2)0.0223 (18)0.0054 (15)0.0056 (14)0.0128 (15)
C860.0265 (18)0.0194 (17)0.0167 (16)0.0017 (14)0.0038 (14)0.0069 (13)
C910.0238 (18)0.0189 (17)0.0172 (16)0.0020 (14)0.0022 (13)0.0038 (13)
C920.0224 (17)0.0175 (16)0.0114 (15)0.0029 (13)0.0004 (13)0.0018 (13)
C930.0223 (17)0.0167 (16)0.0172 (16)0.0028 (13)0.0029 (13)0.0038 (13)
C940.0280 (19)0.0214 (18)0.0225 (18)0.0031 (15)0.0029 (15)0.0031 (14)
C950.029 (2)0.027 (2)0.029 (2)0.0046 (16)0.0036 (16)0.0033 (16)
C960.041 (2)0.0234 (19)0.029 (2)0.0087 (17)0.0001 (17)0.0090 (16)
C970.036 (2)0.0250 (19)0.0231 (18)0.0021 (16)0.0017 (16)0.0104 (15)
C980.0288 (19)0.0241 (18)0.0158 (17)0.0010 (15)0.0055 (14)0.0076 (14)
C990.033 (2)0.028 (2)0.0226 (18)0.0034 (16)0.0010 (15)0.0111 (15)
C9A0.039 (2)0.050 (3)0.041 (2)0.011 (2)0.0057 (19)0.021 (2)
Cl10.0284 (5)0.0251 (5)0.0350 (5)0.0003 (4)0.0011 (4)0.0131 (4)
O110.0493 (19)0.0329 (17)0.057 (2)0.0112 (14)0.0063 (15)0.0068 (15)
O120.089 (3)0.061 (3)0.132 (4)0.028 (2)0.065 (3)0.019 (3)
O130.204 (7)0.285 (9)0.191 (7)0.195 (7)0.161 (6)0.204 (7)
O140.047 (2)0.037 (2)0.303 (9)0.0066 (19)0.040 (4)0.032 (4)
Cl20.0293 (5)0.0249 (4)0.0235 (4)0.0016 (4)0.0026 (3)0.0102 (3)
O210.0386 (16)0.0266 (15)0.0529 (18)0.0063 (12)0.0061 (13)0.0149 (13)
O220.069 (2)0.058 (2)0.0453 (19)0.0239 (17)0.0256 (16)0.0379 (17)
O230.0318 (16)0.0325 (16)0.077 (2)0.0047 (13)0.0049 (15)0.0085 (16)
O240.068 (2)0.0460 (19)0.0379 (17)0.0154 (17)0.0133 (16)0.0106 (15)
Geometric parameters (Å, º) top
Cu1—N432.026 (3)Cu2—N631.965 (3)
Cu1—N132.031 (3)Cu2—N531.969 (3)
Cu1—N522.033 (4)N53—C551.128 (5)
Cu1—N512.061 (4)N61—C621.354 (4)
N11—C121.368 (4)N61—C611.385 (4)
N11—C111.377 (5)N61—C681.467 (5)
N11—C181.470 (5)N63—C621.327 (4)
N13—C121.321 (5)N63—C631.393 (4)
N13—C131.390 (4)N91—C921.367 (4)
N41—C421.366 (4)N91—C911.391 (4)
N41—C411.382 (4)N91—C981.464 (4)
N41—C481.462 (4)N93—C921.328 (4)
N43—C421.327 (4)N93—C931.389 (4)
N43—C431.392 (4)C55—C561.460 (5)
N51—C511.135 (6)C56—H56A0.9600
N52—C531.154 (6)C56—H56B0.9600
C11—C171.397 (5)C56—H56C0.9600
C11—C131.405 (5)C61—C631.391 (5)
C12—C221.483 (5)C61—C671.400 (5)
C13—C141.391 (5)C62—C721.478 (5)
C14—C151.390 (6)C63—C641.392 (5)
C14—H140.9300C64—C651.383 (5)
C15—C161.393 (7)C64—H640.9300
C15—H150.9300C65—C661.402 (6)
C16—C171.382 (7)C65—H650.9300
C16—H160.9300C66—C671.373 (6)
C17—H170.9300C66—H660.9300
C18—C191.533 (6)C67—H670.9300
C18—H18A0.9700C68—C691.535 (6)
C18—H18B0.9700C68—H68A0.9700
C19—C1A1.508 (6)C68—H68B0.9700
C19—H19A0.9700C69—C6A1.507 (7)
C19—H19B0.9700C69—H69A0.9700
C1A—H1A10.9600C69—H69B0.9700
C1A—H1A20.9600C6A—H6A10.9600
C1A—H1A30.9600C6A—H6A20.9600
C21—C261.395 (5)C6A—H6A30.9600
C21—C221.399 (5)C71—C761.400 (5)
C21—C311.488 (5)C71—C721.405 (5)
C22—C231.384 (5)C71—C811.483 (5)
C23—C241.380 (6)C72—C731.392 (5)
C23—H230.9300C73—C741.379 (5)
C24—C251.381 (6)C73—H730.9300
C24—H240.9300C74—C751.387 (5)
C25—C261.382 (5)C74—H740.9300
C25—H250.9300C75—C761.390 (5)
C26—H260.9300C75—H750.9300
C31—C361.398 (5)C76—H760.9300
C31—C321.403 (5)C81—C821.395 (5)
C32—C331.391 (5)C81—C861.400 (5)
C32—C421.479 (5)C82—C831.394 (5)
C33—C341.390 (5)C82—C921.481 (5)
C33—H330.9300C83—C841.378 (5)
C34—C351.385 (5)C83—H830.9300
C34—H340.9300C84—C851.392 (5)
C35—C361.383 (5)C84—H840.9300
C35—H350.9300C85—C861.382 (5)
C36—H360.9300C85—H850.9300
C41—C431.391 (5)C86—H860.9300
C41—C471.399 (5)C91—C971.390 (5)
C43—C441.403 (5)C91—C931.395 (5)
C44—C451.378 (5)C93—C941.395 (5)
C44—H440.9300C94—C951.376 (5)
C45—C461.400 (6)C94—H940.9300
C45—H450.9300C95—C961.393 (6)
C46—C471.378 (5)C95—H950.9300
C46—H460.9300C96—C971.374 (6)
C47—H470.9300C96—H960.9300
C48—C491.524 (5)C97—H970.9300
C48—H48A0.9700C98—C991.520 (5)
C48—H48B0.9700C98—H98A0.9700
C49—C4A1.518 (5)C98—H98B0.9700
C49—H49A0.9700C99—C9A1.517 (5)
C49—H49B0.9700C99—H99A0.9700
C4A—H4A10.9600C99—H99B0.9700
C4A—H4A20.9600C9A—H9A10.9600
C4A—H4A30.9600C9A—H9A20.9600
C51—C521.468 (7)C9A—H9A30.9600
C52—H52A0.9600Cl1—O131.363 (4)
C52—H52B0.9600Cl1—O141.376 (4)
C52—H52C0.9600Cl1—O121.396 (3)
C53—C541.464 (6)Cl1—O111.413 (3)
C54—H54A0.9600Cl2—O241.412 (3)
C54—H54B0.9600Cl2—O231.425 (3)
C54—H54C0.9600Cl2—O221.431 (3)
Cu2—N931.944 (3)Cl2—O211.436 (3)
N43—Cu1—N13121.78 (11)N93—Cu2—N53121.74 (12)
N43—Cu1—N52109.74 (14)N63—Cu2—N53108.74 (12)
N13—Cu1—N52108.01 (13)C55—N53—Cu2164.1 (3)
N43—Cu1—N5197.69 (16)C62—N61—C61106.8 (3)
N13—Cu1—N51108.88 (13)C62—N61—C68127.7 (3)
N52—Cu1—N51110.1 (2)C61—N61—C68125.5 (3)
C12—N11—C11107.1 (3)C62—N63—C63105.7 (3)
C12—N11—C18127.5 (3)C62—N63—Cu2121.4 (2)
C11—N11—C18125.4 (3)C63—N63—Cu2132.6 (2)
C12—N13—C13105.7 (3)C92—N91—C91106.9 (3)
C12—N13—Cu1129.8 (2)C92—N91—C98128.9 (3)
C13—N13—Cu1124.5 (2)C91—N91—C98124.2 (3)
C42—N41—C41107.2 (3)C92—N93—C93105.9 (3)
C42—N41—C48127.9 (3)C92—N93—Cu2128.9 (2)
C41—N41—C48124.9 (3)C93—N93—Cu2125.2 (2)
C42—N43—C43105.3 (3)N53—C55—C56178.5 (5)
C42—N43—Cu1127.6 (2)C55—C56—H56A109.5
C43—N43—Cu1126.9 (2)C55—C56—H56B109.5
C51—N51—Cu1161.8 (5)H56A—C56—H56B109.5
C53—N52—Cu1170.2 (5)C55—C56—H56C109.5
N11—C11—C17131.8 (4)H56A—C56—H56C109.5
N11—C11—C13105.8 (3)H56B—C56—H56C109.5
C17—C11—C13122.4 (4)N61—C61—C63106.4 (3)
N13—C12—N11112.3 (3)N61—C61—C67131.9 (3)
N13—C12—C22125.6 (3)C63—C61—C67121.7 (3)
N11—C12—C22122.1 (3)N63—C62—N61112.4 (3)
N13—C13—C14130.6 (3)N63—C62—C72121.5 (3)
N13—C13—C11109.1 (3)N61—C62—C72126.0 (3)
C14—C13—C11120.3 (3)C61—C63—C64121.3 (3)
C15—C14—C13117.1 (4)C61—C63—N63108.7 (3)
C15—C14—H14121.5C64—C63—N63129.9 (3)
C13—C14—H14121.5C65—C64—C63117.2 (3)
C14—C15—C16122.1 (4)C65—C64—H64121.4
C14—C15—H15118.9C63—C64—H64121.4
C16—C15—H15118.9C64—C65—C66120.9 (3)
C17—C16—C15121.6 (4)C64—C65—H65119.5
C17—C16—H16119.2C66—C65—H65119.5
C15—C16—H16119.2C67—C66—C65122.5 (3)
C16—C17—C11116.4 (4)C67—C66—H66118.7
C16—C17—H17121.8C65—C66—H66118.7
C11—C17—H17121.8C66—C67—C61116.3 (4)
N11—C18—C19111.4 (3)C66—C67—H67121.8
N11—C18—H18A109.3C61—C67—H67121.8
C19—C18—H18A109.3N61—C68—C69113.0 (3)
N11—C18—H18B109.3N61—C68—H68A109.0
C19—C18—H18B109.3C69—C68—H68A109.0
H18A—C18—H18B108.0N61—C68—H68B109.0
C1A—C19—C18112.1 (4)C69—C68—H68B109.0
C1A—C19—H19A109.2H68A—C68—H68B107.8
C18—C19—H19A109.2C6A—C69—C68111.3 (4)
C1A—C19—H19B109.2C6A—C69—H69A109.4
C18—C19—H19B109.2C68—C69—H69A109.4
H19A—C19—H19B107.9C6A—C69—H69B109.4
C19—C1A—H1A1109.5C68—C69—H69B109.4
C19—C1A—H1A2109.5H69A—C69—H69B108.0
H1A1—C1A—H1A2109.5C69—C6A—H6A1109.5
C19—C1A—H1A3109.5C69—C6A—H6A2109.5
H1A1—C1A—H1A3109.5H6A1—C6A—H6A2109.5
H1A2—C1A—H1A3109.5C69—C6A—H6A3109.5
C26—C21—C22118.8 (3)H6A1—C6A—H6A3109.5
C26—C21—C31119.0 (3)H6A2—C6A—H6A3109.5
C22—C21—C31122.2 (3)C76—C71—C72118.9 (3)
C23—C22—C21119.9 (3)C76—C71—C81120.2 (3)
C23—C22—C12120.6 (3)C72—C71—C81120.7 (3)
C21—C22—C12119.4 (3)C73—C72—C71119.8 (3)
C24—C23—C22120.7 (3)C73—C72—C62121.4 (3)
C24—C23—H23119.7C71—C72—C62118.6 (3)
C22—C23—H23119.7C74—C73—C72120.6 (3)
C23—C24—C25119.8 (4)C74—C73—H73119.7
C23—C24—H24120.1C72—C73—H73119.7
C25—C24—H24120.1C73—C74—C75120.1 (3)
C24—C25—C26120.1 (3)C73—C74—H74119.9
C24—C25—H25120.0C75—C74—H74119.9
C26—C25—H25120.0C74—C75—C76120.0 (3)
C25—C26—C21120.7 (3)C74—C75—H75120.0
C25—C26—H26119.7C76—C75—H75120.0
C21—C26—H26119.7C75—C76—C71120.4 (3)
C36—C31—C32119.2 (3)C75—C76—H76119.8
C36—C31—C21119.5 (3)C71—C76—H76119.8
C32—C31—C21121.1 (3)C82—C81—C86118.6 (3)
C33—C32—C31119.6 (3)C82—C81—C71123.7 (3)
C33—C32—C42120.3 (3)C86—C81—C71117.6 (3)
C31—C32—C42120.0 (3)C83—C82—C81119.8 (3)
C34—C33—C32120.5 (3)C83—C82—C92119.4 (3)
C34—C33—H33119.7C81—C82—C92120.7 (3)
C32—C33—H33119.7C84—C83—C82120.7 (3)
C35—C34—C33119.9 (3)C84—C83—H83119.6
C35—C34—H34120.1C82—C83—H83119.6
C33—C34—H34120.1C83—C84—C85120.1 (3)
C36—C35—C34120.1 (3)C83—C84—H84120.0
C36—C35—H35120.0C85—C84—H84120.0
C34—C35—H35120.0C86—C85—C84119.3 (3)
C35—C36—C31120.6 (3)C86—C85—H85120.3
C35—C36—H36119.7C84—C85—H85120.3
C31—C36—H36119.7C85—C86—C81121.4 (3)
N41—C41—C43105.7 (3)C85—C86—H86119.3
N41—C41—C47131.5 (3)C81—C86—H86119.3
C43—C41—C47122.8 (3)C97—C91—N91131.7 (3)
N43—C42—N41112.1 (3)C97—C91—C93122.5 (3)
N43—C42—C32124.3 (3)N91—C91—C93105.8 (3)
N41—C42—C32123.5 (3)N93—C92—N91112.0 (3)
C41—C43—N43109.7 (3)N93—C92—C82124.7 (3)
C41—C43—C44119.9 (3)N91—C92—C82123.3 (3)
N43—C43—C44130.4 (3)N93—C93—C94130.4 (3)
C45—C44—C43117.4 (3)N93—C93—C91109.4 (3)
C45—C44—H44121.3C94—C93—C91120.2 (3)
C43—C44—H44121.3C95—C94—C93117.5 (3)
C44—C45—C46121.9 (3)C95—C94—H94121.2
C44—C45—H45119.0C93—C94—H94121.2
C46—C45—H45119.0C94—C95—C96121.3 (4)
C47—C46—C45121.6 (3)C94—C95—H95119.4
C47—C46—H46119.2C96—C95—H95119.4
C45—C46—H46119.2C97—C96—C95122.4 (3)
C46—C47—C41116.3 (3)C97—C96—H96118.8
C46—C47—H47121.9C95—C96—H96118.8
C41—C47—H47121.9C96—C97—C91116.0 (3)
N41—C48—C49113.1 (3)C96—C97—H97122.0
N41—C48—H48A109.0C91—C97—H97122.0
C49—C48—H48A109.0N91—C98—C99112.8 (3)
N41—C48—H48B109.0N91—C98—H98A109.0
C49—C48—H48B109.0C99—C98—H98A109.0
H48A—C48—H48B107.8N91—C98—H98B109.0
C4A—C49—C48111.0 (3)C99—C98—H98B109.0
C4A—C49—H49A109.4H98A—C98—H98B107.8
C48—C49—H49A109.4C9A—C99—C98111.3 (3)
C4A—C49—H49B109.4C9A—C99—H99A109.4
C48—C49—H49B109.4C98—C99—H99A109.4
H49A—C49—H49B108.0C9A—C99—H99B109.4
C49—C4A—H4A1109.5C98—C99—H99B109.4
C49—C4A—H4A2109.5H99A—C99—H99B108.0
H4A1—C4A—H4A2109.5C99—C9A—H9A1109.5
C49—C4A—H4A3109.5C99—C9A—H9A2109.5
H4A1—C4A—H4A3109.5H9A1—C9A—H9A2109.5
H4A2—C4A—H4A3109.5C99—C9A—H9A3109.5
N51—C51—C52178.8 (7)H9A1—C9A—H9A3109.5
C51—C52—H52A109.5H9A2—C9A—H9A3109.5
C51—C52—H52B109.5O13—Cl1—O14109.7 (6)
H52A—C52—H52B109.5O13—Cl1—O12107.5 (5)
C51—C52—H52C109.5O14—Cl1—O12107.8 (3)
H52A—C52—H52C109.5O13—Cl1—O11109.0 (3)
H52B—C52—H52C109.5O14—Cl1—O11109.7 (3)
N52—C53—C54177.9 (7)O12—Cl1—O11113.2 (2)
C53—C54—H54A109.5O24—Cl2—O23109.1 (2)
C53—C54—H54B109.5O24—Cl2—O22109.1 (2)
H54A—C54—H54B109.5O23—Cl2—O22109.6 (2)
C53—C54—H54C109.5O24—Cl2—O21110.0 (2)
H54A—C54—H54C109.5O23—Cl2—O21109.47 (18)
H54B—C54—H54C109.5O22—Cl2—O21109.63 (19)
N93—Cu2—N63128.26 (11)
N43—Cu1—N13—C1227.1 (3)C41—N41—C48—C4975.9 (4)
N52—Cu1—N13—C12101.1 (3)N41—C48—C49—C4A178.7 (3)
N51—Cu1—N13—C12139.4 (3)N93—Cu2—N53—C55109.1 (11)
N43—Cu1—N13—C13151.8 (2)N63—Cu2—N53—C5559.1 (11)
N52—Cu1—N13—C1380.0 (3)N93—Cu2—N63—C6261.9 (3)
N51—Cu1—N13—C1339.6 (3)N53—Cu2—N63—C62105.3 (3)
N13—Cu1—N43—C4240.8 (3)N93—Cu2—N63—C63125.6 (3)
N52—Cu1—N43—C42168.3 (3)N53—Cu2—N63—C6367.2 (3)
N51—Cu1—N43—C4277.1 (3)N63—Cu2—N93—C928.9 (3)
N13—Cu1—N43—C43143.4 (3)N53—Cu2—N93—C92174.7 (3)
N52—Cu1—N43—C4315.9 (3)N63—Cu2—N93—C93171.1 (2)
N51—Cu1—N43—C4398.7 (3)N53—Cu2—N93—C935.4 (3)
N43—Cu1—N51—C5110.0 (13)C62—N61—C61—C631.3 (4)
N13—Cu1—N51—C51117.4 (12)C68—N61—C61—C63177.7 (3)
N52—Cu1—N51—C51124.4 (12)C62—N61—C61—C67177.7 (4)
C12—N11—C11—C17178.3 (4)C68—N61—C61—C671.3 (6)
C18—N11—C11—C172.7 (6)C63—N63—C62—N610.0 (4)
C12—N11—C11—C130.6 (4)Cu2—N63—C62—N61174.3 (2)
C18—N11—C11—C13178.5 (3)C63—N63—C62—C72179.5 (3)
C13—N13—C12—N110.9 (4)Cu2—N63—C62—C726.3 (4)
Cu1—N13—C12—N11178.2 (2)C61—N61—C62—N630.8 (4)
C13—N13—C12—C22179.4 (3)C68—N61—C62—N63177.1 (3)
Cu1—N13—C12—C221.5 (5)C61—N61—C62—C72178.6 (3)
C11—N11—C12—N130.2 (4)C68—N61—C62—C722.3 (6)
C18—N11—C12—N13179.2 (3)N61—C61—C63—C64179.0 (3)
C11—N11—C12—C22179.9 (3)C67—C61—C63—C641.9 (5)
C18—N11—C12—C221.1 (5)N61—C61—C63—N631.3 (4)
C12—N13—C13—C14179.0 (4)C67—C61—C63—N63177.8 (3)
Cu1—N13—C13—C141.8 (5)C62—N63—C63—C610.9 (4)
C12—N13—C13—C111.3 (4)Cu2—N63—C63—C61174.2 (2)
Cu1—N13—C13—C11177.9 (2)C62—N63—C63—C64179.5 (4)
N11—C11—C13—N131.1 (4)Cu2—N63—C63—C646.2 (6)
C17—C11—C13—N13177.9 (3)C61—C63—C64—C650.5 (5)
N11—C11—C13—C14179.1 (3)N63—C63—C64—C65179.1 (3)
C17—C11—C13—C141.9 (5)C63—C64—C65—C660.5 (5)
N13—C13—C14—C15178.4 (3)C64—C65—C66—C670.1 (6)
C11—C13—C14—C151.3 (5)C65—C66—C67—C611.2 (6)
C13—C14—C15—C160.2 (6)N61—C61—C67—C66179.0 (4)
C14—C15—C16—C170.4 (6)C63—C61—C67—C662.2 (5)
C15—C16—C17—C110.1 (6)C62—N61—C68—C69107.9 (4)
N11—C11—C17—C16179.9 (4)C61—N61—C68—C6976.4 (5)
C13—C11—C17—C161.2 (6)N61—C68—C69—C6A176.0 (4)
C12—N11—C18—C19101.2 (4)C76—C71—C72—C731.6 (5)
C11—N11—C18—C1977.7 (5)C81—C71—C72—C73173.8 (3)
N11—C18—C19—C1A176.9 (4)C76—C71—C72—C62172.8 (3)
C26—C21—C22—C231.0 (5)C81—C71—C72—C6211.7 (5)
C31—C21—C22—C23175.5 (3)N63—C62—C72—C73110.0 (4)
C26—C21—C22—C12178.2 (3)N61—C62—C72—C7370.6 (5)
C31—C21—C22—C125.3 (5)N63—C62—C72—C7164.4 (4)
N13—C12—C22—C23111.3 (4)N61—C62—C72—C71115.0 (4)
N11—C12—C22—C2369.0 (4)C71—C72—C73—C741.0 (5)
N13—C12—C22—C2167.8 (5)C62—C72—C73—C74173.3 (3)
N11—C12—C22—C21111.9 (4)C72—C73—C74—C750.7 (6)
C21—C22—C23—C241.1 (5)C73—C74—C75—C761.8 (6)
C12—C22—C23—C24179.7 (3)C74—C75—C76—C711.1 (5)
C22—C23—C24—C251.7 (5)C72—C71—C76—C750.6 (5)
C23—C24—C25—C260.1 (5)C81—C71—C76—C75174.9 (3)
C24—C25—C26—C212.0 (5)C76—C71—C81—C8264.1 (4)
C22—C21—C26—C252.6 (5)C72—C71—C81—C82120.5 (4)
C31—C21—C26—C25174.1 (3)C76—C71—C81—C86113.7 (4)
C26—C21—C31—C36106.4 (4)C72—C71—C81—C8661.7 (4)
C22—C21—C31—C3670.1 (4)C86—C81—C82—C831.9 (5)
C26—C21—C31—C3268.1 (4)C71—C81—C82—C83175.9 (3)
C22—C21—C31—C32115.5 (4)C86—C81—C82—C92174.7 (3)
C36—C31—C32—C332.2 (5)C71—C81—C82—C927.5 (5)
C21—C31—C32—C33172.3 (3)C81—C82—C83—C840.2 (5)
C36—C31—C32—C42176.3 (3)C92—C82—C83—C84176.4 (3)
C21—C31—C32—C429.3 (5)C82—C83—C84—C851.4 (5)
C31—C32—C33—C340.7 (5)C83—C84—C85—C861.3 (5)
C42—C32—C33—C34177.8 (3)C84—C85—C86—C810.5 (5)
C32—C33—C34—C351.5 (5)C82—C81—C86—C852.1 (5)
C33—C34—C35—C362.1 (5)C71—C81—C86—C85175.9 (3)
C34—C35—C36—C310.6 (5)C92—N91—C91—C97177.9 (4)
C32—C31—C36—C351.5 (5)C98—N91—C91—C971.2 (6)
C21—C31—C36—C35173.0 (3)C92—N91—C91—C930.0 (3)
C42—N41—C41—C430.6 (4)C98—N91—C91—C93179.1 (3)
C48—N41—C41—C43179.0 (3)C93—N93—C92—N910.6 (4)
C42—N41—C41—C47178.7 (4)Cu2—N93—C92—N91179.4 (2)
C48—N41—C41—C471.7 (6)C93—N93—C92—C82177.6 (3)
C43—N43—C42—N411.1 (4)Cu2—N93—C92—C822.4 (5)
Cu1—N43—C42—N41177.6 (2)C91—N91—C92—N930.4 (4)
C43—N43—C42—C32178.0 (3)C98—N91—C92—N93179.4 (3)
Cu1—N43—C42—C321.5 (5)C91—N91—C92—C82177.8 (3)
C41—N41—C42—N430.3 (4)C98—N91—C92—C821.2 (5)
C48—N41—C42—N43179.8 (3)C83—C82—C92—N93118.2 (4)
C41—N41—C42—C32178.8 (3)C81—C82—C92—N9358.4 (4)
C48—N41—C42—C320.8 (5)C83—C82—C92—N9159.8 (4)
C33—C32—C42—N43110.4 (4)C81—C82—C92—N91123.6 (3)
C31—C32—C42—N4368.1 (4)C92—N93—C93—C94177.8 (3)
C33—C32—C42—N4168.6 (4)Cu2—N93—C93—C942.2 (5)
C31—C32—C42—N41113.0 (4)C92—N93—C93—C910.6 (4)
N41—C41—C43—N431.3 (4)Cu2—N93—C93—C91179.5 (2)
C47—C41—C43—N43178.1 (3)C97—C91—C93—N93178.5 (3)
N41—C41—C43—C44177.2 (3)N91—C91—C93—N930.3 (4)
C47—C41—C43—C443.4 (5)C97—C91—C93—C940.1 (5)
C42—N43—C43—C411.4 (4)N91—C91—C93—C94178.2 (3)
Cu1—N43—C43—C41178.0 (2)N93—C93—C94—C95177.8 (3)
C42—N43—C43—C44176.8 (4)C91—C93—C94—C950.4 (5)
Cu1—N43—C43—C440.3 (5)C93—C94—C95—C960.3 (5)
C41—C43—C44—C452.1 (5)C94—C95—C96—C970.0 (6)
N43—C43—C44—C45179.8 (4)C95—C96—C97—C910.3 (6)
C43—C44—C45—C460.7 (6)N91—C91—C97—C96177.3 (4)
C44—C45—C46—C472.5 (6)C93—C91—C97—C960.3 (5)
C45—C46—C47—C411.3 (6)C92—N91—C98—C99105.0 (4)
N41—C41—C47—C46179.1 (4)C91—N91—C98—C9973.9 (4)
C43—C41—C47—C461.6 (5)N91—C98—C99—C9A176.3 (3)
C42—N41—C48—C49103.6 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C18—H18B···O14i0.972.543.461 (7)158
C26—H26···O14ii0.932.533.308 (7)142
C34—H34···O14iii0.932.553.337 (6)143
C54—H54A···O23iv0.962.583.272 (6)129
C54—H54B···O220.962.513.039 (7)115
C56—H56B···O11v0.962.353.283 (5)165
C68—H68B···O220.972.443.320 (6)151
C86—H86···O210.932.583.279 (5)132
C97—H97···O24vi0.932.503.425 (5)174
C98—H98B···O21vi0.972.543.503 (5)174
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z1; (iii) x, y, z1; (iv) x+2, y+1, z+1; (v) x, y+2, z+1; (vi) x+1, y+2, z+1.
 

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