#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:58:55 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229318.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_7229318
loop_
_publ_author_name
'Usman, Mohammad'
'Arjmand, Farukh'
'Khan, Rais Ahmad'
'Alsalme, Ali'
'Ahmad, Musheer'
'Tabassum, Sartaj'
_publ_section_title
;
 Biological evaluation of dinuclear copper complex/dichloroacetic acid
 cocrystal against human breast cancer: design, synthesis,
 characterization, DFT studies and cytotoxicity assays
;
_journal_issue                   76
_journal_name_full               'RSC Adv.'
_journal_page_first              47920
_journal_paper_doi               10.1039/C7RA08262B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C88 H100 Cl9 Cu4 N12 O24'
_chemical_formula_weight         2283.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.079(5)
_cell_angle_beta                 91.480(5)
_cell_angle_gamma                114.551(5)
_cell_formula_units_Z            1
_cell_length_a                   12.790(5)
_cell_length_b                   14.351(5)
_cell_length_c                   15.034(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2329.8(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    1.241
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.220
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0829
_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)+(0.0912P)²+32.7936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7323
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08262b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2329.8(14)
_cod_database_code               7229318
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.836
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3190(6) -0.2148(6) 0.5975(4) 0.0160(13) Uani 1 1 d . U .
C2 C 0.3925(6) -0.2411(6) 0.5358(5) 0.0172(13) Uani 1 1 d . U .
C3 C 0.3585(6) -0.3524(6) 0.4768(5) 0.0204(14) Uani 1 1 d . U .
H3 H 0.405963 -0.369308 0.435005 0.025 Uiso 1 1 calc R U .
C4 C 0.2578(7) -0.4348(6) 0.4805(5) 0.0270(17) Uani 1 1 d . U .
H4 H 0.236733 -0.507422 0.441034 0.032 Uiso 1 1 calc R U .
C5 C 0.1852(7) -0.4109(6) 0.5436(5) 0.0267(16) Uani 1 1 d . U .
H5 H 0.116470 -0.467735 0.545999 0.032 Uiso 1 1 calc R U .
C6 C 0.2158(6) -0.3041(6) 0.6014(5) 0.0198(14) Uani 1 1 d . U .
C7 C 0.0542(8) -0.3563(7) 0.6798(6) 0.040(2) Uani 1 1 d . U .
H7A H -0.005029 -0.393915 0.622967 0.061 Uiso 1 1 calc R U .
H7B H 0.024012 -0.324933 0.733277 0.061 Uiso 1 1 calc R U .
H7C H 0.076779 -0.407687 0.691901 0.061 Uiso 1 1 calc R U .
C8 C 0.5049(6) -0.1608(5) 0.5342(4) 0.0150(13) Uani 1 1 d . U .
H8 H 0.550966 -0.186740 0.496720 0.018 Uiso 1 1 calc R U .
C9 C 0.6684(5) 0.0121(5) 0.5729(4) 0.0077(12) Uiso 1 1 d . U .
H9A H 0.670579 0.071936 0.555066 0.009 Uiso 1 1 calc R U .
H9B H 0.693052 -0.032692 0.522943 0.009 Uiso 1 1 calc R U .
C10 C 0.7536(5) 0.0601(5) 0.6680(4) 0.0114(12) Uani 1 1 d . U .
H10A H 0.828533 0.114392 0.664181 0.014 Uiso 1 1 calc R U .
H10B H 0.723672 0.097484 0.719096 0.014 Uiso 1 1 calc R U .
C11 C 0.8590(6) 0.0211(6) 0.7820(4) 0.0144(13) Uani 1 1 d . U .
H11A H 0.917164 0.094163 0.788792 0.017 Uiso 1 1 calc R U .
H11B H 0.898827 -0.024749 0.775694 0.017 Uiso 1 1 calc R U .
C12 C 0.8070(6) 0.0292(5) 0.8725(5) 0.0143(13) Uani 1 1 d . U .
H12A H 0.753399 -0.044534 0.867753 0.017 Uiso 1 1 calc R U .
H12B H 0.869615 0.059678 0.926825 0.017 Uiso 1 1 calc R U .
C13 C 0.8086(5) 0.2029(5) 0.9333(4) 0.0124(12) Uani 1 1 d . U .
H13 H 0.888829 0.226654 0.947215 0.015 Uiso 1 1 calc R U .
C14 C 0.7701(6) 0.2864(5) 0.9608(4) 0.0127(12) Uani 1 1 d . U .
C15 C 0.8553(6) 0.3973(5) 1.0045(5) 0.0158(13) Uani 1 1 d . U .
H15 H 0.934021 0.413380 1.013539 0.019 Uiso 1 1 calc R U .
C16 C 0.8246(6) 0.4812(6) 1.0338(5) 0.0203(14) Uani 1 1 d . U .
H16 H 0.881842 0.553787 1.063082 0.024 Uiso 1 1 calc R U .
C17 C 0.7066(6) 0.4576(5) 1.0197(5) 0.0170(13) Uani 1 1 d . U .
H17 H 0.685652 0.515032 1.038982 0.020 Uiso 1 1 calc R U .
C18 C 0.6211(6) 0.3509(6) 0.9778(5) 0.0145(13) Uani 1 1 d . U .
C19 C 0.6492(6) 0.2599(5) 0.9478(4) 0.0114(12) Uani 1 1 d . U .
C20 C 0.4584(12) 0.359(2) 1.0255(15) 0.29(2) Uani 1 1 d . U .
H20A H 0.376325 0.328973 1.001585 0.432 Uiso 1 1 calc R U .
H20B H 0.469038 0.339317 1.079165 0.432 Uiso 1 1 calc R U .
H20C H 0.493849 0.437773 1.045462 0.432 Uiso 1 1 calc R U .
C21 C 0.4933(6) -0.2087(5) 0.7659(4) 0.0150(13) Uani 1 1 d . U .
C22 C 0.5143(7) -0.2966(6) 0.7052(5) 0.0205(14) Uani 1 1 d . U .
C23 C 0.4424(8) -0.4036(6) 0.6923(5) 0.0285(17) Uani 1 1 d . U .
H23 H 0.457541 -0.459761 0.652699 0.034 Uiso 1 1 calc R U .
C24 C 0.3468(8) -0.4294(6) 0.7376(6) 0.0322(18) Uani 1 1 d . U .
H24 H 0.299207 -0.502525 0.728900 0.039 Uiso 1 1 calc R U .
C25 C 0.3224(7) -0.3487(6) 0.7944(5) 0.0274(17) Uani 1 1 d . U .
H25 H 0.257761 -0.367119 0.823932 0.033 Uiso 1 1 calc R U .
C26 C 0.3941(6) -0.2363(5) 0.8093(4) 0.0166(13) Uani 1 1 d . U .
C27 C 0.6352(10) -0.3451(7) 0.6002(7) 0.048(3) Uani 1 1 d . U .
H27A H 0.572618 -0.390693 0.545657 0.071 Uiso 1 1 calc R U .
H27B H 0.642769 -0.389431 0.633462 0.071 Uiso 1 1 calc R U .
H27C H 0.707008 -0.311506 0.579228 0.071 Uiso 1 1 calc R U .
C28 C 0.3570(6) -0.1574(5) 0.8628(4) 0.0155(13) Uani 1 1 d . U .
H28 H 0.286172 -0.184672 0.883097 0.019 Uiso 1 1 calc R U .
C29 C 0.3502(5) 0.0127(5) 0.9353(4) 0.0072(11) Uani 1 1 d . U .
H29A H 0.403250 0.074571 0.991392 0.009 Uiso 1 1 calc R U .
H29B H 0.284292 -0.033587 0.956508 0.009 Uiso 1 1 calc R U .
C30 C 0.3070(5) 0.0550(5) 0.8696(4) 0.0129(13) Uani 1 1 d . U .
H30A H 0.275389 0.103528 0.905726 0.016 Uiso 1 1 calc R U .
H30B H 0.372227 0.097570 0.845276 0.016 Uiso 1 1 calc R U .
C31 C 0.1605(6) -0.0002(6) 0.7257(5) 0.0212(15) Uani 1 1 d . U .
H31A H 0.163778 0.070094 0.764812 0.025 Uiso 1 1 calc R U .
H31B H 0.078696 -0.052846 0.701699 0.025 Uiso 1 1 calc R U .
C32 C 0.2200(6) 0.0127(6) 0.6411(5) 0.0161(13) Uani 1 1 d . U .
H32A H 0.205819 -0.059691 0.596810 0.019 Uiso 1 1 calc R U .
H32B H 0.184292 0.042898 0.607760 0.019 Uiso 1 1 calc R U .
C33 C 0.3796(6) 0.1892(5) 0.6968(4) 0.0136(12) Uani 1 1 d . U .
H33 H 0.320269 0.210966 0.700947 0.016 Uiso 1 1 calc R U .
C34 C 0.4969(6) 0.2755(5) 0.7237(4) 0.0131(12) Uani 1 1 d . U .
C35 C 0.5128(6) 0.3855(6) 0.7545(5) 0.0188(14) Uani 1 1 d . U .
H35 H 0.447972 0.399485 0.757153 0.023 Uiso 1 1 calc R U .
C36 C 0.6222(7) 0.4711(6) 0.7804(5) 0.0205(14) Uani 1 1 d . U .
H36 H 0.631429 0.543066 0.801177 0.025 Uiso 1 1 calc R U .
C37 C 0.7215(6) 0.4519(6) 0.7760(5) 0.0181(14) Uani 1 1 d . U .
H37 H 0.796009 0.510844 0.793809 0.022 Uiso 1 1 calc R U .
C38 C 0.7079(6) 0.3456(5) 0.7453(5) 0.0150(13) Uani 1 1 d . U .
C39 C 0.5954(6) 0.2544(5) 0.7183(4) 0.0110(12) Uani 1 1 d . U .
C40 C 0.9109(6) 0.4028(6) 0.7560(7) 0.0310(19) Uani 1 1 d . U .
H40A H 0.914991 0.440887 0.713339 0.047 Uiso 1 1 calc R U .
H40B H 0.966317 0.373056 0.746463 0.047 Uiso 1 1 calc R U .
H40C H 0.928826 0.453321 0.821096 0.047 Uiso 1 1 calc R U .
C41 C -0.0525(6) -0.1768(6) 0.4332(5) 0.0195(14) Uani 1 1 d . U .
H41 H 0.014928 -0.105754 0.444554 0.023 Uiso 1 1 calc R U .
C42 C -0.1420(6) -0.1549(6) 0.4930(5) 0.0196(14) Uani 1 1 d . U .
C43 C 0.8914(7) -0.1718(7) 0.9426(8) 0.038(2) Uani 1 1 d . U .
C44 C 1.0032(8) -0.1381(11) 0.9009(6) 0.051(3) Uani 1 1 d . U .
N1 N 0.3468(5) 0.0840(4) 0.6673(4) 0.0126(11) Uani 1 1 d . U .
N2 N 0.5487(5) -0.0553(4) 0.5799(4) 0.0115(10) Uani 1 1 d . U .
N3 N 0.2142(5) -0.0380(5) 0.7869(4) 0.0179(12) Uani 1 1 d . U .
N4 N 0.7714(5) -0.0255(5) 0.6922(4) 0.0132(11) Uani 1 1 d . U .
N5 N 0.4114(5) -0.0517(4) 0.8860(4) 0.0119(10) Uani 1 1 d . U .
N6 N 0.7443(5) 0.0974(4) 0.8910(4) 0.0098(10) Uani 1 1 d . U .
O1 O 0.3407(4) -0.1146(4) 0.6528(3) 0.0140(9) Uani 1 1 d . U .
O2 O 0.1538(4) -0.2705(4) 0.6670(3) 0.0247(12) Uani 1 1 d . U .
O3 O 0.5894(4) 0.1555(4) 0.6871(3) 0.0148(9) Uani 1 1 d . U .
O4 O 0.7979(4) 0.3168(4) 0.7374(4) 0.0196(10) Uani 1 1 d . U .
O5 O 0.5645(4) 0.1607(4) 0.9115(3) 0.0131(9) Uani 1 1 d . U .
O6 O 0.5035(4) 0.3222(4) 0.9636(3) 0.0195(10) Uani 1 1 d . U .
O7 O 0.5673(4) -0.1074(4) 0.7770(3) 0.0152(9) Uani 1 1 d . U .
O8 O 0.6103(5) -0.2613(4) 0.6630(4) 0.0253(12) Uani 1 1 d . U .
O9 O 1.0282(6) -0.0564(10) 0.8830(5) 0.073(3) Uani 1 1 d . U .
H9 H 0.980312 -0.032719 0.898390 0.110 Uiso 1 1 calc R U .
O10 O 1.0543(8) -0.1969(10) 0.8880(6) 0.112(4) Uani 1 1 d . U .
O11 O -0.0937(5) -0.0787(5) 0.5730(4) 0.0271(12) Uani 1 1 d . U .
H11 H -0.022490 -0.055783 0.579090 0.041 Uiso 1 1 calc R U .
O12 O -0.2476(4) -0.2092(5) 0.4585(4) 0.0255(11) Uani 1 1 d . U .
Cu1 Cu 0.45681(6) 0.01838(6) 0.64855(5) 0.0095(2) Uani 1 1 d . U .
Cu2 Cu 0.57167(6) 0.02540(6) 0.86407(5) 0.0095(2) Uani 1 1 d . U .
Cl1 Cl 0.10880(16) 0.24360(16) 0.69241(12) 0.0255(4) Uani 1 1 d . . .
Cl2 Cl -0.0032(2) -0.25774(18) 0.47298(15) 0.0371(5) Uani 1 1 d . U .
Cl3 Cl 0.7808(3) -0.2378(3) 0.8221(4) 0.0232(8) Uani 0.5 1 d . U P
Cl4 Cl 1.1266(4) 0.2405(4) 0.9578(3) 0.0293(9) Uani 0.5 1 d . U P
Cl31 Cl 0.7578(3) -0.2272(3) 0.8778(4) 0.0268(8) Uani 0.5 1 d . U P
Cl41 Cl 1.1213(3) 0.2745(3) 1.0211(3) 0.0758(10) Uani 1 1 d . U .
H43 H 0.892(6) -0.111(6) 0.990(5) 0.002(15) Uiso 1 1 d . . .
H3A H 0.228(6) -0.080(6) 0.759(5) 0.002 Uiso 1 1 d . U .
H4A H 0.716(6) -0.071(6) 0.694(5) 0.002 Uiso 1 1 d . U .
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 C1 C2 124.5(6) . .
O1 C1 C6 118.0(6) . .
C2 C1 C6 117.5(6) . .
C1 C2 C3 119.7(6) . .
C1 C2 C8 122.9(6) . .
C3 C2 C8 117.3(6) . .
C4 C3 C2 121.0(7) . .
C3 C4 C5 120.3(7) . .
C6 C5 C4 119.9(7) . .
C5 C6 O2 125.5(6) . .
C5 C6 C1 121.5(7) . .
O2 C6 C1 113.1(6) . .
N2 C8 C2 126.1(6) . .
N2 C9 C10 111.5(5) . .
N4 C10 C9 112.8(5) . .
N4 C11 C12 114.3(5) . .
N6 C12 C11 114.3(5) . .
N6 C13 C14 127.3(6) . .
C15 C14 C19 120.2(6) . .
C15 C14 C13 118.2(6) . .
C19 C14 C13 121.5(6) . .
C16 C15 C14 121.3(6) . .
C15 C16 C17 119.6(6) . .
C18 C17 C16 120.8(6) . .
C17 C18 O6 123.6(6) . .
C17 C18 C19 121.5(6) . .
O6 C18 C19 114.9(6) . .
O5 C19 C14 124.8(6) . .
O5 C19 C18 118.7(6) . .
C14 C19 C18 116.5(6) . .
O7 C21 C26 124.3(6) . .
O7 C21 C22 117.8(6) . .
C26 C21 C22 117.8(6) . .
C23 C22 O8 125.9(6) . .
C23 C22 C21 120.8(7) . .
O8 C22 C21 113.3(6) . .
C22 C23 C24 120.7(7) . .
C25 C24 C23 120.4(7) . .
C24 C25 C26 120.9(7) . .
C21 C26 C25 119.3(7) . .
C21 C26 C28 123.0(6) . .
C25 C26 C28 117.6(7) . .
N5 C28 C26 126.8(6) . .
N5 C29 C30 111.3(5) . .
N3 C30 C29 111.4(5) . .
N3 C31 C32 113.6(6) . .
N1 C32 C31 114.3(5) . .
N1 C33 C34 127.2(6) . .
C39 C34 C35 119.6(6) . .
C39 C34 C33 122.5(6) . .
C35 C34 C33 117.8(6) . .
C36 C35 C34 120.6(6) . .
C35 C36 C37 120.7(6) . .
C38 C37 C36 119.7(6) . .
O4 C38 C37 124.9(6) . .
O4 C38 C39 113.9(6) . .
C37 C38 C39 121.2(6) . .
O3 C39 C34 124.1(6) . .
O3 C39 C38 117.7(6) . .
C34 C39 C38 118.2(6) . .
C42 C41 Cl2 109.2(5) . .
C42 C41 Cl1 113.5(5) . 2_556
Cl2 C41 Cl1 109.5(4) . 2_556
O12 C42 O11 128.2(7) . .
O12 C42 C41 119.5(6) . .
O11 C42 C41 112.3(6) . .
C44 C43 Cl31 123.4(8) . .
C44 C43 Cl41 107.8(7) . 2_757
Cl31 C43 Cl41 100.0(4) . 2_757
C44 C43 Cl3 97.0(7) . .
Cl31 C43 Cl3 26.7(2) . .
Cl41 C43 Cl3 107.5(5) 2_757 .
C44 C43 Cl4 121.4(7) . 2_757
Cl31 C43 Cl4 105.9(5) . 2_757
Cl41 C43 Cl4 27.5(2) 2_757 2_757
Cl3 C43 Cl4 124.0(4) . 2_757
O9 C44 O10 128.5(12) . .
O9 C44 C43 113.3(8) . .
O10 C44 C43 118.2(13) . .
C33 N1 C32 116.1(6) . .
C33 N1 Cu1 123.5(5) . .
C32 N1 Cu1 120.2(4) . .
C8 N2 C9 117.4(5) . .
C8 N2 Cu1 123.1(5) . .
C9 N2 Cu1 119.3(4) . .
C31 N3 C30 113.4(6) . .
C10 N4 C11 113.2(5) . .
C28 N5 C29 116.8(5) . .
C28 N5 Cu2 123.2(5) . .
C29 N5 Cu2 120.0(4) . .
C13 N6 C12 116.0(5) . .
C13 N6 Cu2 124.1(4) . .
C12 N6 Cu2 119.6(4) . .
C1 O1 Cu1 126.6(4) . .
C6 O2 C7 116.0(6) . .
C39 O3 Cu1 128.8(4) . .
C38 O4 C40 116.6(6) . .
C19 O5 Cu2 129.2(4) . .
C20 O6 C18 122.1(8) . .
C21 O7 Cu2 126.9(4) . .
C22 O8 C27 116.3(6) . .
O3 Cu1 O1 160.2(2) . .
O3 Cu1 N1 93.6(2) . .
O1 Cu1 N1 90.9(2) . .
O3 Cu1 N2 90.2(2) . .
O1 Cu1 N2 92.7(2) . .
N1 Cu1 N2 158.6(2) . .
O5 Cu2 O7 161.0(2) . .
O5 Cu2 N6 92.9(2) . .
O7 Cu2 N6 91.2(2) . .
O5 Cu2 N5 90.4(2) . .
O7 Cu2 N5 92.9(2) . .
N6 Cu2 N5 157.2(2) . .
Cl31 Cl3 C43 58.3(4) . .
Cl41 Cl4 C43 56.0(4) . 2_757
Cl3 Cl31 C43 95.0(6) . .
Cl4 Cl41 C43 96.6(6) . 2_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.308(8) .
C1 C2 1.413(10) .
C1 C6 1.427(9) .
C2 C3 1.415(10) .
C2 C8 1.429(10) .
C3 C4 1.356(11) .
C4 C5 1.406(11) .
C5 C6 1.368(11) .
C6 O2 1.372(9) .
C7 O2 1.428(9) .
C8 N2 1.294(9) .
C9 N2 1.462(8) .
C9 C10 1.537(8) .
C10 N4 1.487(8) .
C11 N4 1.495(8) .
C11 C12 1.522(9) .
C12 N6 1.471(8) .
C13 N6 1.296(8) .
C13 C14 1.423(9) .
C14 C15 1.411(9) .
C14 C19 1.422(9) .
C15 C16 1.362(10) .
C16 C17 1.396(10) .
C17 C18 1.372(10) .
C18 O6 1.374(8) .
C18 C19 1.432(9) .
C19 O5 1.295(8) .
C20 O6 1.199(13) .
C21 O7 1.314(8) .
C21 C26 1.410(10) .
C21 C22 1.427(9) .
C22 C23 1.365(11) .
C22 O8 1.379(9) .
C23 C24 1.388(12) .
C24 C25 1.355(12) .
C25 C26 1.419(10) .
C26 C28 1.424(10) .
C27 O8 1.424(9) .
C28 N5 1.292(9) .
C29 N5 1.483(8) .
C29 C30 1.514(9) .
C30 N3 1.503(8) .
C31 N3 1.490(10) .
C31 C32 1.523(9) .
C32 N1 1.469(8) .
C33 N1 1.295(9) .
C33 C34 1.430(9) .
C34 C39 1.411(9) .
C34 C35 1.414(9) .
C35 C36 1.359(11) .
C36 C37 1.406(10) .
C37 C38 1.372(10) .
C38 O4 1.371(8) .
C38 C39 1.417(9) .
C39 O3 1.309(8) .
C40 O4 1.400(8) .
C41 C42 1.545(9) .
C41 Cl2 1.773(7) .
C41 Cl1 1.782(7) 2_556
C42 O12 1.235(9) .
C42 O11 1.251(9) .
C43 C44 1.530(14) .
C43 Cl31 1.666(9) .
C43 Cl41 1.682(9) 2_757
C43 Cl3 1.952(11) .
C43 Cl4 2.016(11) 2_757
C44 O9 1.204(15) .
C44 O10 1.239(13) .
N1 Cu1 1.973(5) .
N2 Cu1 1.986(5) .
N5 Cu2 1.981(5) .
N6 Cu2 1.973(5) .
O1 Cu1 1.892(4) .
O3 Cu1 1.875(4) .
O5 Cu2 1.879(4) .
O7 Cu2 1.904(4) .
Cl3 Cl31 0.882(5) .
Cl4 Cl41 0.936(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 C1 C2 C3 -178.2(6) .
C6 C1 C2 C3 3.7(10) .
O1 C1 C2 C8 6.1(10) .
C6 C1 C2 C8 -172.0(6) .
C1 C2 C3 C4 -1.8(11) .
C8 C2 C3 C4 174.2(7) .
C2 C3 C4 C5 -0.3(12) .
C3 C4 C5 C6 0.3(12) .
C4 C5 C6 O2 -178.7(7) .
C4 C5 C6 C1 1.8(12) .
O1 C1 C6 C5 178.0(7) .
C2 C1 C6 C5 -3.8(10) .
O1 C1 C6 O2 -1.6(9) .
C2 C1 C6 O2 176.6(6) .
C1 C2 C8 N2 -7.1(11) .
C3 C2 C8 N2 177.0(6) .
N2 C9 C10 N4 68.9(6) .
N4 C11 C12 N6 -58.8(8) .
N6 C13 C14 C15 -178.7(6) .
N6 C13 C14 C19 3.3(10) .
C19 C14 C15 C16 -1.0(10) .
C13 C14 C15 C16 -179.1(6) .
C14 C15 C16 C17 -0.6(11) .
C15 C16 C17 C18 0.8(11) .
C16 C17 C18 O6 178.8(6) .
C16 C17 C18 C19 0.5(10) .
C15 C14 C19 O5 -177.5(6) .
C13 C14 C19 O5 0.4(10) .
C15 C14 C19 C18 2.3(9) .
C13 C14 C19 C18 -179.8(6) .
C17 C18 C19 O5 177.8(6) .
O6 C18 C19 O5 -0.6(9) .
C17 C18 C19 C14 -2.0(9) .
O6 C18 C19 C14 179.6(5) .
O7 C21 C22 C23 178.5(7) .
C26 C21 C22 C23 -1.9(10) .
O7 C21 C22 O8 -2.3(9) .
C26 C21 C22 O8 177.3(6) .
O8 C22 C23 C24 -178.9(7) .
C21 C22 C23 C24 0.2(12) .
C22 C23 C24 C25 1.0(13) .
C23 C24 C25 C26 -0.5(13) .
O7 C21 C26 C25 -178.0(6) .
C22 C21 C26 C25 2.4(10) .
O7 C21 C26 C28 6.5(10) .
C22 C21 C26 C28 -173.1(6) .
C24 C25 C26 C21 -1.3(11) .
C24 C25 C26 C28 174.4(7) .
C21 C26 C28 N5 -6.4(11) .
C25 C26 C28 N5 178.1(7) .
N5 C29 C30 N3 65.4(6) .
N3 C31 C32 N1 -54.0(8) .
N1 C33 C34 C39 2.0(10) .
N1 C33 C34 C35 -179.7(6) .
C39 C34 C35 C36 -1.1(10) .
C33 C34 C35 C36 -179.5(6) .
C34 C35 C36 C37 0.7(11) .
C35 C36 C37 C38 0.0(11) .
C36 C37 C38 O4 179.5(6) .
C36 C37 C38 C39 -0.3(10) .
C35 C34 C39 O3 -177.2(6) .
C33 C34 C39 O3 1.2(10) .
C35 C34 C39 C38 0.7(9) .
C33 C34 C39 C38 179.1(6) .
O4 C38 C39 O3 -1.8(8) .
C37 C38 C39 O3 178.0(6) .
O4 C38 C39 C34 -179.9(5) .
C37 C38 C39 C34 -0.1(9) .
Cl2 C41 C42 O12 -101.7(7) .
Cl1 C41 C42 O12 20.8(8) 2_556
Cl2 C41 C42 O11 79.8(7) .
Cl1 C41 C42 O11 -157.7(5) 2_556
Cl31 C43 C44 O9 72.8(10) .
Cl41 C43 C44 O9 -171.7(7) 2_757
Cl3 C43 C44 O9 77.4(8) .
Cl4 C43 C44 O9 -145.3(8) 2_757
Cl31 C43 C44 O10 -105.8(9) .
Cl41 C43 C44 O10 9.7(10) 2_757
Cl3 C43 C44 O10 -101.2(8) .
Cl4 C43 C44 O10 36.1(11) 2_757
C34 C33 N1 C32 -177.9(6) .
C34 C33 N1 Cu1 -2.3(9) .
C31 C32 N1 C33 -82.0(7) .
C31 C32 N1 Cu1 102.2(6) .
C2 C8 N2 C9 176.5(6) .
C2 C8 N2 Cu1 -8.9(9) .
C10 C9 N2 C8 -109.7(6) .
C10 C9 N2 Cu1 75.6(6) .
C32 C31 N3 C30 92.6(7) .
C29 C30 N3 C31 174.2(5) .
C9 C10 N4 C11 176.9(5) .
C12 C11 N4 C10 90.4(7) .
C26 C28 N5 C29 175.1(6) .
C26 C28 N5 Cu2 -7.7(9) .
C30 C29 N5 C28 -107.4(6) .
C30 C29 N5 Cu2 75.3(6) .
C14 C13 N6 C12 -178.8(6) .
C14 C13 N6 Cu2 -5.6(9) .
C11 C12 N6 C13 -83.0(7) .
C11 C12 N6 Cu2 103.5(6) .
C2 C1 O1 Cu1 12.0(9) .
C6 C1 O1 Cu1 -170.0(5) .
C5 C6 O2 C7 5.0(11) .
C1 C6 O2 C7 -175.4(7) .
C34 C39 O3 Cu1 -3.6(9) .
C38 C39 O3 Cu1 178.4(4) .
C37 C38 O4 C40 -4.6(10) .
C39 C38 O4 C40 175.2(6) .
C14 C19 O5 Cu2 -1.1(9) .
C18 C19 O5 Cu2 179.0(4) .
C17 C18 O6 C20 -47(2) .
C19 C18 O6 C20 131(2) .
C26 C21 O7 Cu2 8.2(9) .
C22 C21 O7 Cu2 -172.2(5) .
C23 C22 O8 C27 0.1(11) .
C21 C22 O8 C27 -179.0(7) .
C39 O3 Cu1 O1 -100.0(7) .
C39 O3 Cu1 N1 2.7(5) .
C39 O3 Cu1 N2 161.6(5) .
C1 O1 Cu1 O3 -118.6(7) .
C1 O1 Cu1 N1 138.2(5) .
C1 O1 Cu1 N2 -20.7(5) .
C19 O5 Cu2 O7 -102.8(7) .
C19 O5 Cu2 N6 -0.6(5) .
C19 O5 Cu2 N5 156.9(5) .
C44 C43 Cl31 Cl3 10.2(10) .
Cl41 C43 Cl31 Cl3 -109.0(6) 2_757
Cl4 C43 Cl31 Cl3 -136.6(5) 2_757
