#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012212
loop_
_publ_author_name
'Schatz, Markus'
'Leibold, Michael'
'Foxon, Simon P.'
'Weitzer, Markus'
'Heinemann, Frank W.'
'Hampel, Frank'
'Walter, Olaf'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses and characterization of copper complexes of the ligand
 (2-aminoethyl)bis(2-pyridylmethyl)amine (uns-penp) and derivatives
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1480
_journal_paper_doi               10.1039/b208740e
_journal_year                    2003
_chemical_formula_sum            'C42 H57 Cl6 Cu2 N8 O24.5'
_chemical_formula_weight         1405.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.686(2)
_cell_length_b                   10.4701(8)
_cell_length_c                   24.507(2)
_cell_measurement_temperature    200(2)
_cell_volume                     5780.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.489
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30211
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.100
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         13756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+8.3462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                12482
_reflns_number_total             13756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208740e.txt
_cod_data_source_block           ss19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+8.3462P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+8.3462P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C42 H57 Cl6 Cu2 N8 O24.50'
_cod_database_code               7012212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.289011(19) 0.29397(4) 0.225660(19) 0.02590(10) Uani 1 d . . .
Cu2 Cu 0.19291(2) 0.08404(5) 0.27043(2) 0.02820(11) Uani 1 d . . .
Cl1 Cl 0.19092(4) 0.14819(10) 0.18019(4) 0.03023(19) Uani 1 d . . .
Cl2 Cl 0.30728(5) 0.26099(11) 0.32256(4) 0.0365(2) Uani 1 d . . .
O1 O 0.48976(15) 0.5342(4) 0.06605(18) 0.0481(9) Uani 1 d . . .
H1 H 0.5247 0.5158 0.0856 0.10(2) Uiso 1 calc R . .
O2 O 0.0147(2) -0.1519(5) 0.4402(3) 0.0756(14) Uani 1 d . . .
H2 H -0.0203 -0.1309 0.4258 0.10(2) Uiso 1 calc R . .
O3 O 0.11105(13) -0.0507(3) 0.22017(14) 0.0416(7) Uani 1 d . . .
N1 N 0.28053(13) 0.3366(3) 0.14065(14) 0.0242(6) Uani 1 d . . .
N2 N 0.23637(13) 0.4442(3) 0.21258(15) 0.0276(7) Uani 1 d . . .
N3 N 0.34174(13) 0.1581(3) 0.21852(15) 0.0281(7) Uani 1 d . . .
N4 N 0.38071(13) 0.5537(3) 0.09722(15) 0.0290(7) Uani 1 d . . .
N5 N 0.20897(14) 0.0500(4) 0.35876(15) 0.0293(7) Uani 1 d . . .
N6 N 0.25121(14) -0.0557(4) 0.28384(15) 0.0307(7) Uani 1 d . . .
N7 N 0.14425(14) 0.2237(3) 0.28015(16) 0.0311(7) Uani 1 d . . .
N8 N 0.1196(2) -0.1665(7) 0.4141(2) 0.0730(19) Uani 1 d . . .
C1 C 0.22144(15) 0.3987(4) 0.11030(17) 0.0290(8) Uani 1 d . . .
H1A H 0.1911 0.3340 0.0929 0.036(4) Uiso 1 calc R . .
H1B H 0.2214 0.4534 0.0784 0.036(4) Uiso 1 calc R . .
C2 C 0.20795(15) 0.4769(4) 0.15490(18) 0.0289(8) Uani 1 d . . .
C3 C 0.16514(17) 0.5723(5) 0.1361(2) 0.0382(10) Uani 1 d . . .
H3 H 0.1463 0.5940 0.0958 0.042(7) Uiso 1 calc R . .
C4 C 0.1510(2) 0.6351(5) 0.1792(3) 0.0446(11) Uani 1 d . . .
H4 H 0.1220 0.6983 0.1679 0.042(7) Uiso 1 calc R . .
C5 C 0.1807(2) 0.6016(5) 0.2381(2) 0.0438(11) Uani 1 d . . .
H5 H 0.1722 0.6425 0.2674 0.042(7) Uiso 1 calc R . .
C6 C 0.22325(19) 0.5066(4) 0.2537(2) 0.0354(9) Uani 1 d . . .
H6 H 0.2435 0.4851 0.2938 0.042(7) Uiso 1 calc R . .
C7 C 0.28533(17) 0.2096(4) 0.11477(18) 0.0290(8) Uani 1 d . . .
H7A H 0.2962 0.2218 0.0813 0.036(4) Uiso 1 calc R . .
H7B H 0.2473 0.1663 0.1002 0.036(4) Uiso 1 calc R . .
C8 C 0.33157(17) 0.1296(4) 0.16197(19) 0.0281(8) Uani 1 d . . .
C9 C 0.3600(2) 0.0298(4) 0.1477(2) 0.0390(10) Uani 1 d . . .
H9 H 0.3519 0.0111 0.1080 0.065(9) Uiso 1 calc R . .
C10 C 0.4008(2) -0.0414(5) 0.1934(3) 0.0460(12) Uani 1 d . . .
H10 H 0.4204 -0.1092 0.1848 0.065(9) Uiso 1 calc R . .
C11 C 0.4124(2) -0.0116(5) 0.2521(3) 0.0449(11) Uani 1 d . . .
H11 H 0.4398 -0.0588 0.2833 0.065(9) Uiso 1 calc R . .
C12 C 0.38218(17) 0.0904(5) 0.2636(2) 0.0378(9) Uani 1 d . . .
H12 H 0.3901 0.1121 0.3030 0.065(9) Uiso 1 calc R . .
C13 C 0.32988(15) 0.4237(4) 0.14643(17) 0.0253(7) Uani 1 d . . .
H13A H 0.3672 0.3826 0.1708 0.036(4) Uiso 1 calc R . .
H13B H 0.3268 0.5004 0.1671 0.036(4) Uiso 1 calc R . .
C14 C 0.33087(16) 0.4616(4) 0.08667(18) 0.0285(8) Uani 1 d . . .
H14A H 0.3362 0.3861 0.0664 0.036(4) Uiso 1 calc R . .
H14B H 0.2934 0.5009 0.0614 0.036(4) Uiso 1 calc R . .
C15 C 0.37677(17) 0.6133(4) 0.03942(18) 0.0321(9) Uani 1 d . . .
H15A H 0.3792 0.5469 0.0129 0.036(4) Uiso 1 calc R . .
H15B H 0.3388 0.6561 0.0198 0.036(4) Uiso 1 calc R . .
C16 C 0.42589(18) 0.7074(4) 0.05125(18) 0.0307(8) Uani 1 d . . .
C17 C 0.48316(19) 0.6625(5) 0.0651(2) 0.0361(10) Uani 1 d . . .
C18 C 0.52985(18) 0.7474(5) 0.0765(2) 0.0407(11) Uani 1 d . . .
H18 H 0.5681 0.7180 0.0855 0.068(10) Uiso 1 calc R . .
C19 C 0.5179(2) 0.8762(6) 0.0741(2) 0.0474(12) Uani 1 d . . .
H19 H 0.5490 0.9335 0.0819 0.068(10) Uiso 1 calc R . .
C20 C 0.4621(2) 0.9240(5) 0.0607(2) 0.0476(12) Uani 1 d . . .
H20 H 0.4556 1.0117 0.0596 0.068(10) Uiso 1 calc R . .
C21 C 0.4152(2) 0.8388(5) 0.0490(2) 0.0410(10) Uani 1 d . . .
H21 H 0.3771 0.8692 0.0397 0.068(10) Uiso 1 calc R . .
C22 C 0.26994(17) -0.0044(5) 0.38687(19) 0.0360(9) Uani 1 d . . .
H22A H 0.2738 -0.0559 0.4212 0.049(5) Uiso 1 calc R . .
H22B H 0.2988 0.0643 0.4007 0.049(5) Uiso 1 calc R . .
C23 C 0.28201(17) -0.0853(5) 0.34238(19) 0.0338(9) Uani 1 d . . .
C24 C 0.3249(2) -0.1801(6) 0.3593(2) 0.0467(12) Uani 1 d . . .
H24 H 0.3456 -0.2001 0.3996 0.056(8) Uiso 1 calc R . .
C25 C 0.3370(2) -0.2444(6) 0.3169(3) 0.0527(13) Uani 1 d . . .
H25 H 0.3657 -0.3083 0.3277 0.056(8) Uiso 1 calc R . .
C26 C 0.3053(2) -0.2118(5) 0.2570(2) 0.0436(10) Uani 1 d . . .
H26 H 0.3129 -0.2529 0.2273 0.056(8) Uiso 1 calc R . .
C27 C 0.26303(19) -0.1192(4) 0.2426(2) 0.0345(9) Uani 1 d . . .
H27 H 0.2415 -0.0993 0.2024 0.056(8) Uiso 1 calc R . .
C28 C 0.2035(2) 0.1749(5) 0.38379(19) 0.0354(9) Uani 1 d . . .
H28A H 0.2406 0.2214 0.3961 0.049(5) Uiso 1 calc R . .
H28B H 0.1949 0.1624 0.4187 0.049(5) Uiso 1 calc R . .
C29 C 0.15422(19) 0.2505(5) 0.33731(19) 0.0354(9) Uani 1 d . . .
C30 C 0.1216(2) 0.3444(6) 0.3505(3) 0.0485(12) Uani 1 d . . .
H30 H 0.1277 0.3597 0.3900 0.041(7) Uiso 1 calc R . .
C31 C 0.0805(2) 0.4140(6) 0.3055(3) 0.0557(14) Uani 1 d . . .
H31 H 0.0599 0.4796 0.3141 0.041(7) Uiso 1 calc R . .
C32 C 0.0703(2) 0.3862(6) 0.2478(3) 0.0510(13) Uani 1 d . . .
H32 H 0.0416 0.4310 0.2165 0.041(7) Uiso 1 calc R . .
C33 C 0.10264(18) 0.2913(5) 0.2362(2) 0.0384(9) Uani 1 d . . .
H33 H 0.0955 0.2733 0.1967 0.041(7) Uiso 1 calc R . .
C34 C 0.16288(18) -0.0432(5) 0.35796(19) 0.0344(9) Uani 1 d . . .
H34A H 0.1644 -0.1177 0.3351 0.049(5) Uiso 1 calc R . .
H34B H 0.1240 -0.0046 0.3377 0.049(5) Uiso 1 calc R . .
C35 C 0.1706(2) -0.0859(6) 0.4207(2) 0.0475(12) Uani 1 d . . .
H35A H 0.2072 -0.1338 0.4399 0.049(5) Uiso 1 calc R . .
H35B H 0.1723 -0.0121 0.4452 0.049(5) Uiso 1 calc R . .
C36 C 0.1267(2) -0.2380(6) 0.4695(2) 0.0520(14) Uani 1 d . . .
H36A H 0.1281 -0.1784 0.5003 0.049(5) Uiso 1 calc R . .
H36B H 0.1637 -0.2856 0.4842 0.049(5) Uiso 1 calc R . .
C37 C 0.0751(2) -0.3291(6) 0.4556(2) 0.0492(12) Uani 1 d . . .
C38 C 0.0190(2) -0.2845(7) 0.4396(2) 0.0518(14) Uani 1 d . . .
C39 C -0.0287(3) -0.3637(8) 0.4238(2) 0.0594(16) Uani 1 d . . .
H39 H -0.0666 -0.3302 0.4127 0.110(15) Uiso 1 calc R . .
C40 C -0.0204(3) -0.4945(8) 0.4244(3) 0.069(2) Uani 1 d . . .
H40 H -0.0528 -0.5494 0.4123 0.110(15) Uiso 1 calc R . .
C41 C 0.0367(3) -0.5434(8) 0.4430(3) 0.0725(19) Uani 1 d . . .
H41 H 0.0430 -0.6312 0.4459 0.110(15) Uiso 1 calc R . .
C42 C 0.0845(3) -0.4597(7) 0.4573(3) 0.0588(15) Uani 1 d . . .
H42 H 0.1227 -0.4915 0.4679 0.110(15) Uiso 1 calc R . .
Cl3 Cl 0.25425(4) 0.29278(11) -0.06304(4) 0.03213(19) Uani 1 d . . .
O31 O 0.28188(15) 0.3902(4) -0.08363(19) 0.0558(10) Uani 1 d . . .
O32 O 0.22781(14) 0.3505(4) -0.02642(16) 0.0487(9) Uani 1 d . . .
O33 O 0.29730(16) 0.2006(4) -0.02726(16) 0.0525(9) Uani 1 d . . .
O34 O 0.20866(16) 0.2309(4) -0.11283(15) 0.0491(9) Uani 1 d . . .
Cl4 Cl -0.02264(4) -0.24378(10) 0.14219(5) 0.0338(2) Uani 1 d . . .
O41 O -0.02076(15) -0.1215(3) 0.16981(15) 0.0450(8) Uani 1 d . . .
O42 O 0.01408(14) -0.2447(4) 0.10995(17) 0.0479(8) Uani 1 d . . .
O43 O -0.08263(14) -0.2702(4) 0.10170(16) 0.0484(8) Uani 1 d . . .
O44 O -0.00190(18) -0.3384(4) 0.18828(17) 0.0557(9) Uani 1 d . . .
Cl5 Cl -0.03442(5) 0.10326(13) 0.27272(5) 0.0482(3) Uani 1 d . . .
O51 O -0.02696(19) 0.1961(5) 0.31837(19) 0.0691(13) Uani 1 d . . .
O52 O -0.0706(2) 0.1551(5) 0.21719(19) 0.0805(15) Uani 1 d . . .
O53 O 0.02185(19) 0.0695(7) 0.2742(3) 0.098(2) Uani 1 d . . .
O54 O -0.0627(3) -0.0121(6) 0.2823(2) 0.0893(16) Uani 1 d . . .
Cl6 Cl 0.24920(6) 0.58393(17) 0.43110(6) 0.0575(3) Uani 1 d . . .
O61 O 0.2796(3) 0.4973(7) 0.4111(3) 0.104(2) Uani 1 d . . .
O62 O 0.2248(2) 0.5210(8) 0.4671(3) 0.112(3) Uani 1 d . . .
O63 O 0.2885(3) 0.6785(6) 0.4671(2) 0.0905(17) Uani 1 d . . .
O64 O 0.2015(3) 0.6422(6) 0.3807(2) 0.0888(16) Uani 1 d . . .
O4 O 0.10063(13) -0.0601(4) 0.09926(15) 0.0465(8) Uani 1 d . . .
O5 O -0.0781(2) -0.2498(5) -0.01786(18) 0.0710(13) Uani 1 d . . .
O6 O 0.0341(3) -0.2286(6) 0.3056(2) 0.0929(17) Uani 1 d . . .
O7 O 0.0775(3) 0.0980(7) 0.4219(3) 0.1065(19) Uani 1 d . . .
O8 O -0.0898(2) -0.0374(6) 0.3878(3) 0.105(2) Uani 1 d . . .
O9 O 0.4343(6) -0.3493(9) 0.4742(3) 0.096(4) Uani 0.50 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 164.97(13) . . ?
N2 Cu1 N1 82.85(13) . . ?
N3 Cu1 N1 82.23(13) . . ?
N2 Cu1 Cl2 97.32(10) . . ?
N3 Cu1 Cl2 97.31(10) . . ?
N1 Cu1 Cl2 173.69(9) . . ?
N2 Cu1 Cl1 87.92(10) . . ?
N3 Cu1 Cl1 93.92(10) . . ?
N1 Cu1 Cl1 90.12(9) . . ?
Cl2 Cu1 Cl1 96.19(4) . . ?
N7 Cu2 N6 164.96(14) . . ?
N7 Cu2 N5 82.32(14) . . ?
N6 Cu2 N5 83.33(14) . . ?
N7 Cu2 Cl1 97.23(11) . . ?
N6 Cu2 Cl1 95.95(10) . . ?
N5 Cu2 Cl1 168.68(10) . . ?
N7 Cu2 O3 94.16(13) . . ?
N6 Cu2 O3 93.11(13) . . ?
N5 Cu2 O3 101.56(12) . . ?
Cl1 Cu2 O3 89.76(8) . . ?
Cu2 Cl1 Cu1 96.10(4) . . ?
C13 N1 C1 112.2(3) . . ?
C13 N1 C7 112.5(3) . . ?
C1 N1 C7 114.0(3) . . ?
C13 N1 Cu1 107.3(2) . . ?
C1 N1 Cu1 105.9(2) . . ?
C7 N1 Cu1 104.1(2) . . ?
C2 N2 C6 118.9(4) . . ?
C2 N2 Cu1 113.5(3) . . ?
C6 N2 Cu1 127.4(3) . . ?
C8 N3 C12 119.7(4) . . ?
C8 N3 Cu1 113.5(3) . . ?
C12 N3 Cu1 126.6(3) . . ?
C14 N4 C15 111.7(3) . . ?
C28 N5 C22 113.2(3) . . ?
C28 N5 C34 112.7(3) . . ?
C22 N5 C34 112.2(4) . . ?
C28 N5 Cu2 105.8(3) . . ?
C22 N5 Cu2 106.0(2) . . ?
C34 N5 Cu2 106.3(2) . . ?
C27 N6 C23 119.0(4) . . ?
C27 N6 Cu2 127.5(3) . . ?
C23 N6 Cu2 113.5(3) . . ?
C33 N7 C29 118.5(4) . . ?
C33 N7 Cu2 126.8(3) . . ?
C29 N7 Cu2 114.8(3) . . ?
C35 N8 C36 114.2(4) . . ?
N1 C1 C2 109.7(3) . . ?
N2 C2 C3 122.2(4) . . ?
N2 C2 C1 116.8(3) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 118.4(4) . . ?
C5 C4 C3 118.9(4) . . ?
C4 C5 C6 119.5(4) . . ?
N2 C6 C5 122.1(4) . . ?
N1 C7 C8 109.6(3) . . ?
N3 C8 C9 122.1(4) . . ?
N3 C8 C7 115.8(3) . . ?
C9 C8 C7 122.1(4) . . ?
C10 C9 C8 118.7(4) . . ?
C9 C10 C11 119.7(4) . . ?
C10 C11 C12 118.9(4) . . ?
N3 C12 C11 120.9(4) . . ?
N1 C13 C14 113.8(3) . . ?
N4 C14 C13 109.6(3) . . ?
C16 C15 N4 110.7(3) . . ?
C17 C16 C21 119.9(4) . . ?
C17 C16 C15 119.1(4) . . ?
C21 C16 C15 121.0(4) . . ?
O1 C17 C18 123.2(4) . . ?
O1 C17 C16 116.3(4) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 118.2(4) . . ?
C20 C19 C18 122.9(5) . . ?
C19 C20 C21 118.9(5) . . ?
C20 C21 C16 119.6(5) . . ?
N5 C22 C23 110.0(3) . . ?
N6 C23 C24 120.7(4) . . ?
N6 C23 C22 116.5(4) . . ?
C24 C23 C22 122.7(4) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 118.4(5) . . ?
C27 C26 C25 119.4(5) . . ?
N6 C27 C26 122.5(4) . . ?
N5 C28 C29 109.6(4) . . ?
N7 C29 C30 120.8(4) . . ?
N7 C29 C28 115.1(4) . . ?
C30 C29 C28 124.1(4) . . ?
C31 C30 C29 119.9(5) . . ?
C32 C31 C30 119.1(5) . . ?
C31 C32 C33 119.4(5) . . ?
N7 C33 C32 122.2(4) . . ?
N5 C34 C35 113.3(4) . . ?
N8 C35 C34 107.9(4) . . ?
N8 C36 C37 109.6(4) . . ?
C38 C37 C42 119.2(6) . . ?
C38 C37 C36 120.9(6) . . ?
C42 C37 C36 119.9(5) . . ?
C37 C38 C39 122.2(7) . . ?
C37 C38 O2 114.4(6) . . ?
C39 C38 O2 123.4(6) . . ?
C38 C39 C40 119.6(6) . . ?
C39 C40 C41 119.6(6) . . ?
C40 C41 C42 119.4(8) . . ?
C37 C42 C41 119.9(6) . . ?
O31 Cl3 O34 110.2(2) . . ?
O31 Cl3 O33 110.7(2) . . ?
O34 Cl3 O33 110.0(3) . . ?
O31 Cl3 O32 108.9(3) . . ?
O34 Cl3 O32 108.8(2) . . ?
O33 Cl3 O32 108.2(2) . . ?
O42 Cl4 O44 109.3(2) . . ?
O42 Cl4 O43 109.0(2) . . ?
O44 Cl4 O43 110.4(2) . . ?
O42 Cl4 O41 111.1(2) . . ?
O44 Cl4 O41 108.2(2) . . ?
O43 Cl4 O41 108.8(2) . . ?
O52 Cl5 O53 110.6(4) . . ?
O52 Cl5 O51 108.8(3) . . ?
O53 Cl5 O51 109.7(3) . . ?
O52 Cl5 O54 108.7(3) . . ?
O53 Cl5 O54 108.5(4) . . ?
O51 Cl5 O54 110.6(3) . . ?
O61 Cl6 O63 110.2(4) . . ?
O61 Cl6 O62 110.2(5) . . ?
O63 Cl6 O62 107.2(4) . . ?
O61 Cl6 O64 110.0(4) . . ?
O63 Cl6 O64 110.4(4) . . ?
O62 Cl6 O64 108.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.981(3) . ?
Cu1 N3 1.984(3) . ?
Cu1 N1 2.056(3) . ?
Cu1 Cl2 2.2551(11) . ?
Cu1 Cl1 2.6883(11) . ?
Cu2 N7 1.968(3) . ?
Cu2 N6 1.983(4) . ?
Cu2 N5 2.066(3) . ?
Cu2 Cl1 2.2925(10) . ?
Cu2 O3 2.357(3) . ?
O1 C17 1.352(6) . ?
O2 C38 1.392(8) . ?
N1 C13 1.481(4) . ?
N1 C1 1.488(5) . ?
N1 C7 1.499(5) . ?
N2 C2 1.340(5) . ?
N2 C6 1.346(5) . ?
N3 C8 1.337(5) . ?
N3 C12 1.348(5) . ?
N4 C14 1.500(5) . ?
N4 C15 1.514(5) . ?
N5 C28 1.474(6) . ?
N5 C22 1.488(5) . ?
N5 C34 1.493(5) . ?
N6 C27 1.339(6) . ?
N6 C23 1.357(5) . ?
N7 C33 1.345(5) . ?
N7 C29 1.349(6) . ?
N8 C35 1.468(7) . ?
N8 C36 1.496(7) . ?
C1 C2 1.508(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.405(7) . ?
C4 C5 1.371(7) . ?
C5 C6 1.383(6) . ?
C7 C8 1.504(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.379(7) . ?
C10 C11 1.382(8) . ?
C11 C12 1.397(7) . ?
C13 C14 1.527(5) . ?
C15 C16 1.496(5) . ?
C16 C17 1.394(6) . ?
C16 C21 1.398(7) . ?
C17 C18 1.391(6) . ?
C18 C19 1.377(8) . ?
C19 C20 1.375(8) . ?
C20 C21 1.394(7) . ?
C22 C23 1.504(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.371(8) . ?
C25 C26 1.394(8) . ?
C26 C27 1.360(7) . ?
C28 C29 1.506(6) . ?
C29 C30 1.390(7) . ?
C30 C31 1.364(8) . ?
C31 C32 1.361(8) . ?
C32 C33 1.376(7) . ?
C34 C35 1.537(6) . ?
C36 C37 1.515(8) . ?
C37 C38 1.359(8) . ?
C37 C42 1.384(10) . ?
C38 C39 1.360(9) . ?
C39 C40 1.385(11) . ?
C40 C41 1.390(10) . ?
C41 C42 1.394(9) . ?
Cl3 O31 1.429(4) . ?
Cl3 O34 1.433(3) . ?
Cl3 O33 1.438(4) . ?
Cl3 O32 1.441(3) . ?
Cl4 O42 1.425(3) . ?
Cl4 O44 1.430(4) . ?
Cl4 O43 1.433(3) . ?
Cl4 O41 1.441(4) . ?
Cl5 O52 1.397(4) . ?
Cl5 O53 1.419(4) . ?
Cl5 O51 1.436(4) . ?
Cl5 O54 1.461(6) . ?
Cl6 O61 1.387(6) . ?
Cl6 O63 1.414(6) . ?
Cl6 O62 1.419(6) . ?
Cl6 O64 1.447(5) . ?
