Chloro­bis(1,10-phenanthroline)copper(II) perchlorate hemihydrate

The title compound, [CuCl(C₁₂H₈N₂)₂]ClO₄·0.5H₂O, was formed from an aqueous solution of Cu(phen)Cl₂ (phen is 1,10-phenanthroline) containing NaClO₄ and 2,2'-bipyridyl. The Cu atom is five-coordinated by four N atoms from two 1,10-phenanthroline ligands and by a Cl atom, with a slightly distorted trigonal-bipyramidal stereochemistry. There are two cations, two anions and one water molecule in the asymmetric unit.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.013 Å
• R factor = 0.094
• wR factor = 0.210
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT214_ALERT_2_B Atom O7      (Anion/Solvent) ADP max/min Ratio         5.80 prolat
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C4     -   C7      ..       8.78 su
PLAT415_ALERT_2_B Short Inter D-H..H-X       H12    ..  H49A    ..       1.97 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor       O9     -   H49A   ...          ?

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.82 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C40    -   C43     ..       6.15 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C7
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C4
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl3
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl4
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2000); program(s) used to refine structure: SHELXL97 (Sheldrick, 2000); molecular graphics: SHELXTL/PC (Sheldrick, 1999); software used to prepare material for publication: SHELXTL/PC'.

Chlorobis(1,10-phenanthroline)copper(II) perchlorate hemihydrate

Crystal data

[CuCl(C12H8N2)2]ClO4·0.5H2O	F(000) = 2304
Mr = 567.87	Dx = 1.680 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2018 reflections
a = 17.081 (3) Å	θ = 2.2–21.8°
b = 11.298 (2) Å	µ = 1.26 mm^−1
c = 24.554 (4) Å	T = 293 K
β = 108.625 (2)°	Block, blue
V = 4490.2 (13) Å^3	0.20 × 0.20 × 0.10 mm
Z = 8

Data collection

Bruker SMART 1K CCD area-detector diffractometer	7906 independent reflections
Radiation source: fine-focus sealed tube	4670 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.077
φ and ω scans	θmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −20→16
Tmin = 0.787, Tmax = 0.885	k = −9→13
18006 measured reflections	l = −27→29

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)] = 0.094	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.210	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0722P)^2] where P = (Fo^2 + 2Fc^2)/3
7906 reflections	(Δ/σ)max = 0.001
640 parameters	Δρmax = 0.82 e Å^−3
0 restraints	Δρmin = −0.47 e Å^−3

Special details

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	0.07108 (5)	0.76847 (9)	0.14610 (4)	0.0329 (3)
Cu2	0.43787 (6)	0.24226 (9)	0.35883 (4)	0.0346 (3)
Cl1	0.39572 (16)	0.0509 (2)	0.35348 (9)	0.0570 (7)
Cl2	0.10460 (13)	0.9655 (2)	0.13930 (8)	0.0429 (6)
Cl3	0.43299 (13)	0.2082 (3)	0.10722 (9)	0.0531 (7)
Cl4	0.05524 (17)	0.8737 (3)	0.38505 (11)	0.0593 (7)
O1	0.4123 (5)	0.3050 (9)	0.0673 (4)	0.115 (3)
O2	0.3595 (4)	0.1466 (7)	0.1020 (3)	0.087 (3)
O3	0.4673 (4)	0.2511 (9)	0.1640 (3)	0.113 (4)
O4	0.4892 (4)	0.1413 (9)	0.0924 (3)	0.121 (4)
O5	0.0489 (10)	0.9731 (13)	0.4184 (5)	0.212 (6)
O6	0.0015 (7)	0.8070 (12)	0.3982 (6)	0.200 (6)
O7	0.1278 (6)	0.8495 (16)	0.3983 (5)	0.251 (9)
O8	0.0252 (5)	0.9103 (10)	0.3279 (3)	0.136 (4)
O9	0.0760 (5)	0.5703 (9)	0.4302 (4)	0.131 (4)
H49A	0.0655	0.5696	0.4651	0.157*
H49B	0.0339	0.5891	0.3965	0.157*
N1	−0.0192 (4)	0.7112 (6)	0.1788 (2)	0.0281 (15)
N2	−0.0244 (4)	0.7781 (6)	0.0753 (2)	0.0349 (17)
N3	0.1381 (4)	0.6441 (6)	0.1157 (3)	0.0332 (16)
N4	0.1685 (4)	0.7477 (6)	0.2163 (2)	0.0285 (15)
N5	0.3446 (4)	0.2843 (5)	0.2882 (2)	0.0280 (15)
N6	0.3754 (4)	0.3667 (6)	0.3945 (3)	0.0303 (16)
N7	0.5307 (4)	0.2135 (6)	0.4305 (3)	0.0386 (18)
N8	0.5314 (4)	0.3199 (6)	0.3345 (2)	0.0292 (16)
C1	−0.0147 (5)	0.6774 (7)	0.2316 (3)	0.035 (2)
H1	0.0358	0.6838	0.2608	0.042*
C2	−0.0814 (6)	0.6333 (8)	0.2451 (4)	0.046 (2)
H2	−0.0759	0.6117	0.2827	0.055*
C3	−0.1552 (5)	0.6218 (8)	0.2032 (4)	0.047 (2)
H3	−0.2002	0.5897	0.2116	0.056*
C4	−0.1633 (5)	0.6580 (7)	0.1478 (4)	0.035 (2)
C5	−0.0924 (5)	0.7028 (7)	0.1377 (3)	0.034 (2)
C6	−0.0960 (5)	0.7436 (7)	0.0817 (3)	0.035 (2)
C7	−0.2354 (7)	0.6549 (10)	0.0982 (6)	0.079 (4)
H7	−0.2830	0.6216	0.1022	0.095*
C8	−0.2394 (6)	0.6979 (10)	0.0447 (4)	0.064 (3)
H8	−0.2888	0.6937	0.0145	0.076*
C9	−0.1721 (5)	0.7459 (8)	0.0361 (3)	0.038 (2)
C10	−0.1694 (6)	0.7914 (8)	−0.0168 (4)	0.049 (2)
H10	−0.2177	0.7967	−0.0479	0.059*
C11	−0.0967 (6)	0.8273 (8)	−0.0223 (3)	0.051 (3)
H11	−0.0948	0.8580	−0.0570	0.061*
C12	−0.0259 (5)	0.8181 (8)	0.0237 (3)	0.048 (2)
H12	0.0238	0.8407	0.0188	0.057*
C13	0.1217 (5)	0.5888 (8)	0.0650 (3)	0.042 (2)
H13	0.0692	0.5984	0.0385	0.050*
C14	0.1771 (6)	0.5186 (8)	0.0492 (4)	0.047 (2)
H14	0.1628	0.4824	0.0133	0.057*
C15	0.2550 (6)	0.5045 (8)	0.0893 (4)	0.049 (3)
H15	0.2944	0.4590	0.0801	0.059*
C16	0.2745 (5)	0.5578 (7)	0.1428 (3)	0.035 (2)
C17	0.2146 (4)	0.6263 (7)	0.1543 (3)	0.0274 (18)
C18	0.2302 (5)	0.6817 (7)	0.2095 (3)	0.0295 (19)
C19	0.3539 (5)	0.5469 (9)	0.1868 (4)	0.050 (3)
H19	0.3958	0.5033	0.1797	0.060*
C20	0.3670 (5)	0.6003 (9)	0.2380 (4)	0.051 (3)
H20	0.4187	0.5926	0.2656	0.062*
C21	0.3054 (5)	0.6680 (7)	0.2522 (4)	0.037 (2)
C22	0.3165 (5)	0.7279 (8)	0.3037 (3)	0.042 (2)
H22	0.3663	0.7209	0.3334	0.051*
C23	0.2562 (5)	0.7955 (8)	0.3107 (3)	0.040 (2)
H23	0.2635	0.8363	0.3449	0.048*
C24	0.1820 (5)	0.8031 (8)	0.2655 (3)	0.041 (2)
H24	0.1399	0.8497	0.2705	0.050*
C25	0.3295 (5)	0.2386 (8)	0.2358 (3)	0.038 (2)
H25	0.3694	0.1904	0.2289	0.046*
C26	0.2579 (5)	0.2591 (8)	0.1915 (3)	0.040 (2)
H26	0.2495	0.2251	0.1556	0.048*
C27	0.2009 (5)	0.3286 (8)	0.2011 (3)	0.039 (2)
H27	0.1521	0.3432	0.1714	0.046*
C28	0.2127 (5)	0.3803 (7)	0.2548 (3)	0.0313 (19)
C29	0.2857 (5)	0.3538 (7)	0.2978 (3)	0.0277 (19)
C30	0.3017 (5)	0.4002 (7)	0.3544 (3)	0.0276 (18)
C31	0.1531 (5)	0.4500 (8)	0.2716 (4)	0.053 (3)
H31	0.1020	0.4657	0.2444	0.064*
C32	0.1688 (6)	0.4923 (9)	0.3244 (4)	0.053 (3)
H32	0.1292	0.5393	0.3325	0.064*
C33	0.2446 (5)	0.4685 (7)	0.3694 (3)	0.033 (2)
C34	0.2633 (6)	0.5076 (8)	0.4264 (4)	0.048 (2)
H34	0.2260	0.5533	0.4378	0.058*
C35	0.3377 (5)	0.4766 (8)	0.4645 (4)	0.046 (2)
H35	0.3524	0.5035	0.5023	0.055*
C36	0.3915 (5)	0.4056 (7)	0.4477 (3)	0.038 (2)
H36	0.4412	0.3843	0.4750	0.046*
C37	0.5281 (5)	0.1579 (8)	0.4777 (3)	0.046 (2)
H37	0.4776	0.1307	0.4794	0.055*
C38	0.5978 (6)	0.1397 (9)	0.5239 (3)	0.055 (3)
H38	0.5943	0.0995	0.5561	0.066*
C39	0.6715 (5)	0.1802 (8)	0.5225 (3)	0.042 (2)
H39	0.7189	0.1674	0.5536	0.051*
C40	0.6764 (5)	0.2404 (7)	0.4750 (3)	0.035 (2)
C41	0.6041 (5)	0.2571 (7)	0.4293 (3)	0.033 (2)
C42	0.6043 (5)	0.3175 (7)	0.3775 (3)	0.0297 (19)
C43	0.7477 (6)	0.2927 (9)	0.4700 (4)	0.064 (3)
H43	0.7971	0.2849	0.5000	0.076*
C44	0.7470 (6)	0.3551 (10)	0.4223 (4)	0.063 (3)
H44	0.7956	0.3915	0.4218	0.076*
C45	0.6754 (5)	0.3670 (7)	0.3732 (3)	0.032 (2)
C46	0.6709 (5)	0.4201 (8)	0.3221 (4)	0.043 (2)
H46	0.7180	0.4542	0.3176	0.051*
C47	0.5991 (6)	0.4237 (8)	0.2780 (4)	0.045 (2)
H47	0.5963	0.4599	0.2434	0.054*
C48	0.5291 (5)	0.3713 (7)	0.2860 (3)	0.036 (2)
H48	0.4794	0.3729	0.2559	0.043*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0304 (6)	0.0440 (7)	0.0209 (5)	0.0032 (5)	0.0032 (4)	0.0068 (5)
Cu2	0.0329 (6)	0.0465 (7)	0.0215 (5)	0.0073 (5)	0.0047 (4)	0.0100 (5)
Cl1	0.0952 (19)	0.0446 (15)	0.0238 (12)	−0.0007 (14)	0.0085 (12)	0.0039 (11)
Cl2	0.0541 (14)	0.0425 (14)	0.0328 (12)	0.0079 (11)	0.0149 (11)	0.0040 (10)
Cl3	0.0296 (12)	0.098 (2)	0.0286 (12)	−0.0027 (13)	0.0044 (10)	−0.0050 (14)
Cl4	0.0549 (17)	0.075 (2)	0.0431 (15)	−0.0252 (15)	0.0093 (13)	−0.0026 (14)
O1	0.123 (7)	0.118 (8)	0.096 (7)	−0.001 (6)	0.022 (6)	0.037 (6)
O2	0.047 (4)	0.130 (8)	0.073 (5)	−0.040 (5)	0.006 (4)	−0.003 (5)
O3	0.056 (5)	0.227 (12)	0.051 (5)	−0.031 (6)	0.011 (4)	−0.049 (6)
O4	0.054 (5)	0.224 (12)	0.076 (6)	0.040 (6)	0.010 (4)	−0.061 (6)
O5	0.332 (19)	0.173 (14)	0.122 (10)	0.004 (13)	0.058 (11)	−0.040 (10)
O6	0.150 (10)	0.173 (12)	0.310 (17)	0.000 (9)	0.118 (11)	0.131 (12)
O7	0.062 (6)	0.54 (3)	0.151 (10)	0.144 (11)	0.038 (6)	0.177 (13)
O8	0.103 (7)	0.228 (13)	0.049 (5)	−0.014 (7)	−0.013 (5)	−0.009 (6)
O9	0.070 (6)	0.129 (9)	0.177 (10)	0.015 (6)	0.019 (6)	0.008 (7)
N1	0.032 (4)	0.031 (4)	0.019 (3)	0.004 (3)	0.005 (3)	0.008 (3)
N2	0.038 (4)	0.044 (5)	0.016 (3)	0.011 (4)	0.000 (3)	0.004 (3)
N3	0.034 (4)	0.036 (4)	0.026 (4)	−0.006 (3)	0.005 (3)	−0.002 (3)
N4	0.029 (3)	0.029 (4)	0.020 (3)	0.004 (3)	−0.003 (3)	0.000 (3)
N5	0.032 (4)	0.026 (4)	0.025 (4)	−0.005 (3)	0.007 (3)	−0.002 (3)
N6	0.029 (4)	0.036 (4)	0.024 (4)	−0.003 (3)	0.006 (3)	−0.003 (3)
N7	0.034 (4)	0.050 (5)	0.023 (4)	0.008 (4)	−0.002 (3)	0.017 (4)
N8	0.031 (4)	0.034 (4)	0.022 (4)	0.010 (3)	0.008 (3)	0.008 (3)
C1	0.034 (5)	0.049 (6)	0.020 (4)	0.010 (4)	0.006 (4)	0.006 (4)
C2	0.056 (6)	0.052 (6)	0.040 (5)	0.010 (5)	0.030 (5)	0.010 (5)
C3	0.042 (6)	0.040 (6)	0.074 (7)	0.000 (5)	0.041 (6)	−0.003 (5)
C4	0.026 (5)	0.036 (5)	0.038 (5)	0.002 (4)	0.006 (4)	−0.006 (4)
C5	0.042 (5)	0.030 (5)	0.028 (5)	0.012 (4)	0.007 (4)	0.002 (4)
C6	0.043 (5)	0.029 (5)	0.029 (4)	0.008 (4)	0.004 (4)	−0.003 (4)
C7	0.073 (8)	0.075 (9)	0.116 (11)	−0.012 (7)	0.068 (8)	−0.026 (8)
C8	0.048 (6)	0.094 (9)	0.042 (6)	0.011 (6)	0.004 (5)	−0.016 (6)
C9	0.036 (5)	0.040 (6)	0.034 (5)	0.003 (4)	0.006 (4)	−0.001 (4)
C10	0.054 (6)	0.049 (6)	0.032 (5)	0.010 (5)	−0.004 (5)	0.001 (5)
C11	0.070 (7)	0.063 (7)	0.014 (4)	0.012 (6)	0.006 (5)	0.015 (4)
C12	0.045 (5)	0.067 (7)	0.029 (5)	0.006 (5)	0.010 (4)	0.011 (5)
C13	0.044 (5)	0.037 (5)	0.038 (5)	−0.010 (5)	0.006 (4)	0.000 (4)
C14	0.062 (6)	0.040 (6)	0.036 (5)	0.006 (5)	0.010 (5)	−0.002 (5)
C15	0.073 (7)	0.035 (5)	0.054 (6)	0.008 (5)	0.041 (6)	0.011 (5)
C16	0.039 (5)	0.033 (5)	0.032 (5)	0.001 (4)	0.011 (4)	0.003 (4)
C17	0.022 (4)	0.033 (5)	0.027 (4)	−0.002 (4)	0.007 (4)	0.005 (4)
C18	0.032 (5)	0.023 (4)	0.033 (5)	−0.007 (4)	0.009 (4)	0.008 (4)
C19	0.036 (5)	0.062 (7)	0.053 (6)	0.010 (5)	0.014 (5)	0.015 (5)
C20	0.026 (5)	0.059 (7)	0.060 (7)	−0.001 (5)	0.001 (5)	0.028 (6)
C21	0.025 (5)	0.039 (6)	0.041 (5)	−0.001 (4)	0.001 (4)	0.011 (4)
C22	0.033 (5)	0.057 (6)	0.026 (5)	−0.008 (5)	−0.006 (4)	0.008 (5)
C23	0.042 (5)	0.054 (6)	0.015 (4)	0.002 (5)	−0.004 (4)	−0.002 (4)
C24	0.039 (5)	0.049 (6)	0.033 (5)	−0.005 (4)	0.008 (4)	0.004 (5)
C25	0.039 (5)	0.043 (6)	0.030 (5)	0.006 (4)	0.009 (4)	0.014 (4)
C26	0.044 (5)	0.056 (6)	0.016 (4)	−0.001 (5)	0.006 (4)	0.001 (4)
C27	0.038 (5)	0.053 (6)	0.017 (4)	−0.008 (5)	−0.003 (4)	0.012 (4)
C28	0.027 (4)	0.034 (5)	0.031 (5)	0.002 (4)	0.007 (4)	0.008 (4)
C29	0.033 (5)	0.019 (4)	0.027 (4)	−0.007 (4)	0.005 (4)	0.007 (4)
C30	0.029 (4)	0.020 (4)	0.032 (4)	−0.008 (4)	0.007 (4)	0.001 (4)
C31	0.040 (6)	0.054 (7)	0.052 (6)	−0.001 (5)	−0.003 (5)	0.016 (5)
C32	0.049 (6)	0.058 (7)	0.052 (6)	0.020 (5)	0.016 (5)	0.005 (5)
C33	0.033 (5)	0.031 (5)	0.033 (5)	0.006 (4)	0.007 (4)	0.004 (4)
C34	0.061 (6)	0.048 (6)	0.040 (5)	−0.004 (5)	0.020 (5)	−0.020 (5)
C35	0.051 (6)	0.054 (6)	0.029 (5)	0.006 (5)	0.010 (5)	−0.011 (5)
C36	0.049 (5)	0.038 (5)	0.028 (5)	−0.007 (4)	0.014 (4)	0.000 (4)
C37	0.050 (6)	0.054 (6)	0.031 (5)	0.003 (5)	0.008 (4)	0.023 (5)
C38	0.071 (7)	0.067 (7)	0.019 (5)	0.000 (6)	0.004 (5)	0.018 (5)
C39	0.042 (5)	0.057 (6)	0.022 (5)	0.008 (5)	0.004 (4)	0.002 (4)
C40	0.037 (5)	0.041 (5)	0.024 (4)	−0.005 (4)	0.004 (4)	−0.008 (4)
C41	0.037 (5)	0.040 (5)	0.022 (4)	0.001 (4)	0.009 (4)	−0.007 (4)
C42	0.039 (5)	0.036 (5)	0.014 (4)	0.009 (4)	0.008 (4)	−0.002 (4)
C43	0.072 (7)	0.066 (8)	0.040 (6)	0.010 (6)	0.000 (5)	−0.002 (6)
C44	0.069 (7)	0.087 (9)	0.043 (6)	0.025 (6)	0.031 (6)	0.001 (6)
C45	0.029 (5)	0.043 (5)	0.023 (4)	0.002 (4)	0.004 (4)	−0.003 (4)
C46	0.039 (5)	0.049 (6)	0.041 (5)	0.001 (5)	0.014 (5)	−0.007 (5)
C47	0.066 (6)	0.047 (6)	0.039 (5)	0.015 (5)	0.041 (5)	0.011 (5)
C48	0.042 (5)	0.045 (6)	0.021 (4)	0.012 (4)	0.009 (4)	0.009 (4)

Geometric parameters (Å, º)

Cu1—N2	1.971 (6)	C14—C15	1.389 (11)
Cu1—N4	1.992 (5)	C14—H14	0.9300
Cu1—N1	2.057 (6)	C15—C16	1.387 (11)
Cu1—N3	2.095 (7)	C15—H15	0.9300
Cu1—Cl2	2.317 (3)	C16—C17	1.382 (10)
Cu2—N7	1.983 (6)	C16—C19	1.443 (10)
Cu2—N5	2.001 (6)	C17—C18	1.438 (10)
Cu2—N8	2.071 (6)	C18—C21	1.384 (10)
Cu2—N6	2.116 (6)	C19—C20	1.348 (12)
Cu2—Cl1	2.269 (3)	C19—H19	0.9300
Cl3—O4	1.360 (7)	C20—C21	1.431 (12)
Cl3—O2	1.404 (6)	C20—H20	0.9300
Cl3—O3	1.414 (7)	C21—C22	1.392 (11)
Cl3—O1	1.435 (9)	C22—C23	1.337 (11)
Cl4—O7	1.208 (8)	C22—H22	0.9300
Cl4—O6	1.306 (9)	C23—C24	1.396 (10)
Cl4—O8	1.394 (8)	C23—H23	0.9300
Cl4—O5	1.413 (12)	C24—H24	0.9300
O9—H49A	0.9300	C25—C26	1.371 (10)
O9—H49B	0.9300	C25—H25	0.9300
N1—C1	1.331 (8)	C26—C27	1.330 (11)
N1—C5	1.336 (9)	C26—H26	0.9300
N2—C12	1.338 (9)	C27—C28	1.397 (10)
N2—C6	1.340 (10)	C27—H27	0.9300
N3—C13	1.340 (9)	C28—C29	1.385 (10)
N3—C17	1.363 (8)	C28—C31	1.448 (11)
N4—C24	1.314 (9)	C29—C30	1.429 (10)
N4—C18	1.344 (9)	C30—C33	1.382 (10)
N5—C25	1.335 (9)	C31—C32	1.327 (12)
N5—C29	1.355 (9)	C31—H31	0.9300
N6—C36	1.321 (9)	C32—C33	1.434 (11)
N6—C30	1.381 (9)	C32—H32	0.9300
N7—C37	1.330 (9)	C33—C34	1.404 (10)
N7—C41	1.356 (9)	C34—C35	1.362 (11)
N8—C48	1.314 (9)	C34—H34	0.9300
N8—C42	1.352 (9)	C35—C36	1.378 (11)
C1—C2	1.378 (10)	C35—H35	0.9300
C1—H1	0.9300	C36—H36	0.9300
C2—C3	1.356 (11)	C37—C38	1.373 (11)
C2—H2	0.9300	C37—H37	0.9300
C3—C4	1.385 (11)	C38—C39	1.350 (11)
C3—H3	0.9300	C38—H38	0.9300
C4—C5	1.405 (11)	C39—C40	1.376 (11)
C4—C7	1.430 (13)	C39—H39	0.9300
C5—C6	1.433 (10)	C40—C41	1.390 (10)
C6—C9	1.420 (10)	C40—C43	1.394 (12)
C7—C8	1.381 (13)	C41—C42	1.444 (10)
C7—H7	0.9300	C42—C45	1.372 (10)
C8—C9	1.346 (12)	C43—C44	1.364 (12)
C8—H8	0.9300	C43—H43	0.9300
C9—C10	1.412 (11)	C44—C45	1.423 (11)
C10—C11	1.354 (11)	C44—H44	0.9300
C10—H10	0.9300	C45—C46	1.370 (11)
C11—C12	1.369 (11)	C46—C47	1.352 (11)
C11—H11	0.9300	C46—H46	0.9300
C12—H12	0.9300	C47—C48	1.404 (11)
C13—C14	1.382 (11)	C47—H47	0.9300
C13—H13	0.9300	C48—H48	0.9300
N2—Cu1—N4	176.2 (3)	C14—C15—H15	119.7
N2—Cu1—N1	81.3 (3)	C17—C16—C15	117.9 (8)
N4—Cu1—N1	98.5 (2)	C17—C16—C19	118.4 (8)
N2—Cu1—N3	96.6 (3)	C15—C16—C19	123.7 (8)
N4—Cu1—N3	80.1 (2)	N3—C17—C16	123.3 (7)
N1—Cu1—N3	119.4 (3)	N3—C17—C18	116.1 (7)
N2—Cu1—Cl2	92.2 (2)	C16—C17—C18	120.7 (7)
N4—Cu1—Cl2	91.05 (19)	N4—C18—C21	122.9 (7)
N1—Cu1—Cl2	124.30 (19)	N4—C18—C17	116.2 (7)
N3—Cu1—Cl2	116.29 (18)	C21—C18—C17	120.9 (8)
N7—Cu2—N5	175.6 (3)	C20—C19—C16	119.7 (8)
N7—Cu2—N8	81.6 (3)	C20—C19—H19	120.2
N5—Cu2—N8	97.1 (2)	C16—C19—H19	120.2
N7—Cu2—N6	96.2 (3)	C19—C20—C21	123.5 (8)
N5—Cu2—N6	80.4 (2)	C19—C20—H20	118.3
N8—Cu2—N6	112.0 (2)	C21—C20—H20	118.3
N7—Cu2—Cl1	92.5 (2)	C18—C21—C22	117.2 (8)
N5—Cu2—Cl1	91.50 (19)	C18—C21—C20	116.8 (8)
N8—Cu2—Cl1	130.28 (19)	C22—C21—C20	125.8 (8)
N6—Cu2—Cl1	117.67 (18)	C23—C22—C21	120.5 (7)
O4—Cl3—O2	112.8 (6)	C23—C22—H22	119.7
O4—Cl3—O3	110.4 (5)	C21—C22—H22	119.7
O2—Cl3—O3	109.6 (5)	C22—C23—C24	118.3 (8)
O4—Cl3—O1	106.4 (6)	C22—C23—H23	120.9
O2—Cl3—O1	107.3 (5)	C24—C23—H23	120.9
O3—Cl3—O1	110.2 (6)	N4—C24—C23	123.3 (8)
O7—Cl4—O6	123.0 (9)	N4—C24—H24	118.3
O7—Cl4—O8	110.7 (6)	C23—C24—H24	118.3
O6—Cl4—O8	111.0 (7)	N5—C25—C26	123.2 (8)
O7—Cl4—O5	106.6 (10)	N5—C25—H25	118.4
O6—Cl4—O5	97.2 (9)	C26—C25—H25	118.4
O8—Cl4—O5	106.0 (7)	C27—C26—C25	118.6 (8)
H49A—O9—H49B	120.0	C27—C26—H26	120.7
C1—N1—C5	117.6 (7)	C25—C26—H26	120.7
C1—N1—Cu1	130.8 (5)	C26—C27—C28	121.3 (7)
C5—N1—Cu1	111.5 (5)	C26—C27—H27	119.3
C12—N2—C6	117.9 (7)	C28—C27—H27	119.3
C12—N2—Cu1	127.9 (6)	C29—C28—C27	116.9 (8)
C6—N2—Cu1	114.2 (5)	C29—C28—C31	116.4 (7)
C13—N3—C17	116.6 (7)	C27—C28—C31	126.4 (8)
C13—N3—Cu1	131.9 (6)	N5—C29—C28	122.1 (7)
C17—N3—Cu1	111.2 (5)	N5—C29—C30	117.4 (7)
C24—N4—C18	117.7 (7)	C28—C29—C30	120.5 (7)
C24—N4—Cu1	126.3 (6)	N6—C30—C33	121.6 (7)
C18—N4—Cu1	115.4 (5)	N6—C30—C29	116.1 (7)
C25—N5—C29	117.8 (6)	C33—C30—C29	122.2 (7)
C25—N5—Cu2	126.8 (5)	C32—C31—C28	122.2 (8)
C29—N5—Cu2	114.7 (5)	C32—C31—H31	118.9
C36—N6—C30	117.8 (7)	C28—C31—H31	118.9
C36—N6—Cu2	131.1 (6)	C31—C32—C33	122.6 (9)
C30—N6—Cu2	110.7 (5)	C31—C32—H32	118.7
C37—N7—C41	118.5 (7)	C33—C32—H32	118.7
C37—N7—Cu2	127.6 (6)	C30—C33—C34	119.1 (7)
C41—N7—Cu2	113.8 (5)	C30—C33—C32	116.0 (7)
C48—N8—C42	118.1 (7)	C34—C33—C32	124.9 (8)
C48—N8—Cu2	130.2 (5)	C35—C34—C33	118.0 (8)
C42—N8—Cu2	111.6 (5)	C35—C34—H34	121.0
N1—C1—C2	122.9 (7)	C33—C34—H34	121.0
N1—C1—H1	118.5	C34—C35—C36	120.6 (8)
C2—C1—H1	118.5	C34—C35—H35	119.7
C3—C2—C1	119.5 (8)	C36—C35—H35	119.7
C3—C2—H2	120.2	N6—C36—C35	122.9 (8)
C1—C2—H2	120.2	N6—C36—H36	118.6
C2—C3—C4	119.6 (8)	C35—C36—H36	118.6
C2—C3—H3	120.2	N7—C37—C38	122.0 (8)
C4—C3—H3	120.2	N7—C37—H37	119.0
C3—C4—C5	117.3 (8)	C38—C37—H37	119.0
C3—C4—C7	128.2 (9)	C39—C38—C37	119.7 (8)
C5—C4—C7	114.5 (8)	C39—C38—H38	120.1
N1—C5—C4	123.0 (7)	C37—C38—H38	120.1
N1—C5—C6	116.4 (7)	C38—C39—C40	120.0 (8)
C4—C5—C6	120.6 (7)	C38—C39—H39	120.0
N2—C6—C9	122.8 (7)	C40—C39—H39	120.0
N2—C6—C5	116.5 (7)	C39—C40—C41	118.1 (8)
C9—C6—C5	120.7 (8)	C39—C40—C43	125.1 (8)
C8—C7—C4	124.7 (10)	C41—C40—C43	116.6 (8)
C8—C7—H7	117.6	N7—C41—C40	121.5 (7)
C4—C7—H7	117.6	N7—C41—C42	116.9 (7)
C9—C8—C7	120.3 (9)	C40—C41—C42	121.5 (7)
C9—C8—H8	119.8	N8—C42—C45	123.2 (7)
C7—C8—H8	119.8	N8—C42—C41	115.9 (7)
C8—C9—C10	124.8 (8)	C45—C42—C41	120.9 (7)
C8—C9—C6	118.8 (8)	C44—C43—C40	121.7 (9)
C10—C9—C6	116.2 (8)	C44—C43—H43	119.2
C11—C10—C9	120.1 (8)	C40—C43—H43	119.2
C11—C10—H10	119.9	C43—C44—C45	123.2 (10)
C9—C10—H10	119.9	C43—C44—H44	118.4
C10—C11—C12	119.5 (8)	C45—C44—H44	118.4
C10—C11—H11	120.3	C46—C45—C42	117.2 (7)
C12—C11—H11	120.3	C46—C45—C44	126.8 (8)
N2—C12—C11	123.4 (8)	C42—C45—C44	115.9 (8)
N2—C12—H12	118.3	C47—C46—C45	121.2 (8)
C11—C12—H12	118.3	C47—C46—H46	119.4
N3—C13—C14	124.7 (8)	C45—C46—H46	119.4
N3—C13—H13	117.6	C46—C47—C48	118.1 (8)
C14—C13—H13	117.6	C46—C47—H47	120.9
C13—C14—C15	117.0 (8)	C48—C47—H47	120.9
C13—C14—H14	121.5	N8—C48—C47	122.1 (7)
C15—C14—H14	121.5	N8—C48—H48	118.9
C16—C15—C14	120.5 (8)	C47—C48—H48	118.9
C16—C15—H15	119.7