#------------------------------------------------------------------------------
#$Date: 2017-12-10 06:34:49 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041052.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_7041052
loop_
_publ_author_name
'Gil-García, Rubén'
'Ugalde, María'
'Busto, Natalia'
'Lozano, Héctor J'
'Leal, José M'
'Pérez, Begoña'
'Madariaga, Gotzon'
'Insausti, Maite'
'Lezama, Luis'
'Sanz, Roberto'
'Gómez-Sainz, Lidia M'
'García, Begoña'
'García-Tojal, Javier'
_publ_section_title
;
 Selectivity of a thiosemicarbazonatocopper(ii) complex towards duplex
 RNA. Relevant noncovalent interactions both in solid state and solution.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18704
_journal_page_last               18718
_journal_paper_doi               10.1039/c6dt02907h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H37 Cl Cu4 N26 O4 S4, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H41 Cl3 Cu4 N26 O14 S4'
_chemical_formula_weight         1574.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-09T09:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.41(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.564(5)
_cell_length_b                   22.845(18)
_cell_length_c                   17.255(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6084(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3732
_diffrn_reflns_Laue_measured_fraction_full 0.96
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43420
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            'dark blue-greenish'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10296
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.3031
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                1928
_reflns_number_total             10296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02907h2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 7041051--7041054.cif.'
_cod_database_code               7041052
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.44590(14) 0.18196(8) 0.67323(12) 0.0704(6) Uani d 1 . . Cu
S1 0.3898(3) 0.09966(17) 0.7219(3) 0.0690(13) Uani d 1 . . S
N11 0.5148(10) 0.2542(5) 0.6561(8) 0.078(4) Uani d 1 . . N
N21 0.5465(8) 0.1640(5) 0.7473(7) 0.063(3) Uani d 1 . . N
N31 0.5549(10) 0.1135(6) 0.7914(8) 0.082(4) Uani d 1 . . N
N41 0.4851(10) 0.0328(6) 0.8202(8) 0.102(5) Uani d 1 . . N
H41A 0.5327 0.0229 0.848 0.153 Uiso calc 1 . . H
H41B 0.4407 0.0101 0.8176 0.153 Uiso calc 1 . . H
C11 0.5003(13) 0.3017(6) 0.6114(10) 0.092(5) Uani d 1 . . C
H11 0.4486 0.3042 0.5779 0.138 Uiso calc 1 . . H
C21 0.5600(18) 0.3486(9) 0.6125(13) 0.118(8) Uani d 1 . . C
H21 0.5476 0.3799 0.5784 0.177 Uiso calc 1 . . H
C31 0.6336(15) 0.3488(9) 0.6614(14) 0.113(7) Uani d 1 . . C
H31 0.6698 0.3814 0.6649 0.17 Uiso calc 1 . . H
C41 0.6555(13) 0.2999(7) 0.7070(11) 0.096(7) Uani d 1 . . C
H41 0.7087 0.2969 0.7381 0.144 Uiso calc 1 . . H
C51 0.5909(13) 0.2532(7) 0.7041(11) 0.080(5) Uani d 1 . . C
C61 0.6074(11) 0.2029(6) 0.7523(8) 0.063(4) Uani d 1 . . C
H61 0.6589 0.1983 0.7855 0.094 Uiso calc 1 . . H
C71 0.4800(13) 0.0825(8) 0.7817(10) 0.074(4) Uani d 1 . . C
Cu2 0.41445(13) 0.06134(8) 0.57224(12) 0.0699(6) Uani d 1 . . Cu
S2 0.5223(3) 0.12439(16) 0.5512(2) 0.0694(13) Uani d 1 . . S
N12 0.3460(10) -0.0121(5) 0.5895(7) 0.067(4) Uani d 1 . . N
N22 0.5083(10) 0.0085(6) 0.6055(7) 0.071(4) Uani d 1 . . N
N32 0.5953(11) 0.0235(6) 0.6123(8) 0.080(4) Uani d 1 . . N
N42 0.6884(10) 0.0994(6) 0.5959(8) 0.091(5) Uani d 1 . . N
H42A 0.7324 0.0786 0.6144 0.137 Uiso calc 1 . . H
H42B 0.6958 0.1348 0.5811 0.137 Uiso calc 1 . . H
C12 0.2599(13) -0.0232(7) 0.5776(9) 0.082(5) Uani d 1 . . C
H12 0.223 0.0071 0.5587 0.123 Uiso calc 1 . . H
C22 0.2226(13) -0.0776(7) 0.5920(10) 0.093(6) Uani d 1 . . C
H22 0.1631 -0.0837 0.5841 0.14 Uiso calc 1 . . H
C32 0.2800(14) -0.1211(8) 0.6186(11) 0.094(6) Uani d 1 . . C
H32 0.2592 -0.1579 0.6294 0.141 Uiso calc 1 . . H
C42 0.3637(14) -0.1113(7) 0.6290(12) 0.091(5) Uani d 1 . . C
H42 0.4014 -0.1412 0.6476 0.136 Uiso calc 1 . . H
C52 0.3968(12) -0.0570(7) 0.6125(9) 0.067(5) Uani d 1 . . C
C62 0.4863(13) -0.0466(7) 0.6216(9) 0.082(5) Uani d 1 . . C
H62 0.527 -0.0755 0.6374 0.123 Uiso calc 1 . . H
C72 0.6062(12) 0.0761(7) 0.5902(9) 0.068(5) Uani d 1 . . C
N111 0.2294(11) 0.2753(6) 0.5628(9) 0.079(4) Uani d 1 . . N
N131 0.3380(8) 0.2025(5) 0.6021(7) 0.065(4) Uani d 1 . . N
N161 0.1131(9) 0.2550(5) 0.4634(7) 0.080(4) Uani d 1 . . N
H16A 0.0856 0.2321 0.4291 0.12 Uiso calc 1 . . H
H16B 0.0928 0.2891 0.4713 0.12 Uiso calc 1 . . H
N171 0.2000(9) 0.1389(5) 0.4436(8) 0.075(4) Uani d 1 . . N
H171 0.1569 0.1357 0.4073 0.112 Uiso calc 1 . . H
N191 0.3224(9) 0.1123(5) 0.5258(7) 0.063(3) Uani d 1 . . N
C121 0.3011(13) 0.2531(7) 0.6058(11) 0.087(6) Uani d 1 . . C
H121 0.3281 0.2781 0.6439 0.13 Uiso calc 1 . . H
C141 0.2961(10) 0.1682(6) 0.5453(9) 0.054(3) Uani d 1 . . C
C151 0.2197(12) 0.1858(7) 0.4934(9) 0.069(4) Uani d 1 . . C
C161 0.1895(12) 0.2369(8) 0.5054(11) 0.075(5) Uani d 1 . . C
C181 0.2641(13) 0.0984(7) 0.4645(11) 0.084(5) Uani d 1 . . C
H181 0.2668 0.0633 0.4376 0.125 Uiso calc 1 . . H
Cu3 0.35932(14) 0.44037(8) 1.18986(13) 0.0805(7) Uani d 1 . . Cu
S3 0.2593(3) 0.36880(17) 1.1915(3) 0.0778(14) Uani d 1 . . S
N13 0.4184(11) 0.5194(6) 1.1906(8) 0.085(4) Uani d 1 . . N
N23 0.2599(11) 0.4887(6) 1.1530(8) 0.082(5) Uani d 1 . . N
N33 0.1754(11) 0.4676(6) 1.1337(9) 0.092(5) Uani d 1 . . N
N43 0.0953(10) 0.3855(6) 1.1333(10) 0.106(5) Uani d 1 . . N
H43A 0.052 0.4062 1.1131 0.16 Uiso calc 1 . . H
H43B 0.0886 0.3489 1.1425 0.16 Uiso calc 1 . . H
C13 0.5061(14) 0.5345(8) 1.2049(10) 0.102(6) Uani d 1 . . C
H13 0.5464 0.5051 1.2196 0.153 Uiso calc 1 . . H
C23 0.5347(16) 0.5895(8) 1.1985(12) 0.117(6) Uani d 1 . . C
H23 0.5917 0.5997 1.2164 0.176 Uiso calc 1 . . H
C33 0.4767(15) 0.6306(8) 1.1643(11) 0.106(6) Uani d 1 . . C
H33 0.497 0.6672 1.1516 0.158 Uiso calc 1 . . H
C43 0.3901(14) 0.6189(7) 1.1487(11) 0.099(6) Uani d 1 . . C
H43 0.3504 0.6475 1.1297 0.149 Uiso calc 1 . . H
C53 0.3644(13) 0.5627(8) 1.1625(9) 0.080(5) Uani d 1 . . C
C63 0.2740(12) 0.5440(7) 1.1437(9) 0.084(5) Uani d 1 . . C
H63 0.2298 0.57 1.1263 0.126 Uiso calc 1 . . H
C73 0.1726(12) 0.4101(8) 1.1505(11) 0.087(6) Uani d 1 . . C
Cu4 0.34932(14) 0.34027(8) 1.06180(12) 0.0754(6) Uani d 1 . . Cu
S4 0.4251(3) 0.42356(18) 1.0419(3) 0.0830(15) Uani d 1 . . S
N14 0.2628(9) 0.2719(5) 1.0542(8) 0.074(4) Uani d 1 . . N
N24 0.2623(10) 0.3751(6) 0.9851(7) 0.073(4) Uani d 1 . . N
N34 0.2718(11) 0.4311(7) 0.9542(9) 0.096(4) Uani d 1 . . N
N44 0.3597(11) 0.5081(6) 0.9493(8) 0.114(5) Uani d 1 . . N
H44A 0.3195 0.5251 0.9184 0.17 Uiso calc 1 . . H
H44B 0.4083 0.5255 0.9625 0.17 Uiso calc 1 . . H
C14 0.2625(12) 0.2196(7) 1.0859(11) 0.089(5) Uani d 1 . . C
H14 0.3106 0.2095 1.121 0.133 Uiso calc 1 . . H
C24 0.1983(14) 0.1788(9) 1.0724(12) 0.107(6) Uani d 1 . . C
H24 0.2024 0.1423 1.0966 0.16 Uiso calc 1 . . H
C34 0.1296(15) 0.1941(10) 1.0225(14) 0.122(7) Uani d 1 . . C
H34 0.0842 0.1676 1.0123 0.183 Uiso calc 1 . . H
C44 0.1226(13) 0.2490(9) 0.9842(12) 0.108(6) Uani d 1 . . C
H44 0.0734 0.259 0.9502 0.162 Uiso calc 1 . . H
C54 0.1926(13) 0.2881(8) 0.9994(11) 0.084(5) Uani d 1 . . C
C64 0.1923(12) 0.3457(8) 0.9642(10) 0.084(5) Uani d 1 . . C
H64 0.1462 0.3601 0.9299 0.126 Uiso calc 1 . . H
C74 0.3466(15) 0.4555(8) 0.9761(11) 0.091(6) Uani d 1 . . C
N112 0.5575(11) 0.2388(6) 1.1693(11) 0.087(5) Uani d 1 . . N
N132 0.4447(9) 0.3088(5) 1.1370(8) 0.074(4) Uani d 1 . . N
N162 0.6703(11) 0.2540(6) 1.2721(8) 0.104(5) Uani d 1 . . N
H16C 0.697 0.2744 1.3097 0.156 Uiso calc 1 . . H
H16D 0.6923 0.2216 1.2586 0.156 Uiso calc 1 . . H
N172 0.5766(10) 0.3600(6) 1.3154(9) 0.093(5) Uani d 1 . . N
N192 0.4576(10) 0.3905(5) 1.2299(9) 0.081(4) Uani d 1 . . N
C122 0.4903(12) 0.2576(7) 1.1280(11) 0.080(5) Uani d 1 . . C
H122 0.4685 0.2341 1.086 0.12 Uiso calc 1 . . H
C142 0.4819(12) 0.3382(7) 1.2023(11) 0.073(4) Uani d 1 . . C
C152 0.5566(14) 0.3230(9) 1.2527(11) 0.094(5) Uani d 1 . . C
C162 0.5926(15) 0.2733(10) 1.2336(14) 0.102(7) Uani d 1 . . C
C182 0.5150(14) 0.3999(7) 1.2994(12) 0.101(6) Uani d 1 . . C
H182 0.5098 0.432 1.3316 0.151 Uiso calc 1 . . H
Cl1 0.3702(4) 0.2381(2) 0.8762(4) 0.1061(18) Uani d 1 . . Cl
O11 0.4023(8) 0.2771(5) 0.9377(6) 0.125(5) Uani d 1 . . O
O21 0.4027(12) 0.2430(7) 0.8131(10) 0.189(8) Uani d 1 . . O
O31 0.2870(11) 0.2182(10) 0.8720(10) 0.221(11) Uani d 1 . . O
O41 0.415(2) 0.1858(8) 0.9055(13) 0.36(2) Uani d 1 . . O
Cl2 0.3977(5) 0.2333(4) 0.3542(4) 0.148(3) Uani d 1 . . Cl
O12 0.4269(19) 0.2889(9) 0.3950(16) 0.375(16) Uani d 1 . . O
O22 0.3348(14) 0.2047(12) 0.3682(17) 0.405(16) Uani d 1 . . O
O32 0.4695(11) 0.2036(7) 0.3438(14) 0.241(10) Uani d 1 . . O
O42 0.3647(11) 0.2608(9) 0.2846(10) 0.240(9) Uani d 1 . . O
O1W 0.6080(10) -0.0007(7) 0.9549(9) 0.271(11) Uani d 1 . . O
H1W1 0.606(2) 0.0223(8) 0.9935(13) 0.406 Uiso d 1 . . H
H2W1 0.6604(12) -0.0112(17) 0.955(3) 0.406 Uiso d 1 . . H
O2W1 0.422(2) 0.1009(9) 0.0221(15) 0.26(2) Uani d 0.5 . . O
H1W2 0.446(3) 0.0696(7) 0.009(3) 0.388 Uiso d 0.5 . . H
H2W2 0.420(6) 0.1247(11) -0.0159(19) 0.388 Uiso d 0.5 . . H
O2W2 0.3985(17) 0.1095(10) 0.1612(15) 0.34(4) Uani d 0.5 . . O
H3W2 0.362(2) 0.104(3) 0.1931(16) 0.513 Uiso d 0.5 . . H
H4W2 0.396(4) 0.0803(13) 0.1304(17) 0.513 Uiso d 0.5 . . H
Cl4 0.2222(9) 0.0448(6) 0.2440(8) 0.140(4) Uani d 0.5 . . Cl
O14 0.1967(15) 0.0131(11) 0.3132(13) 0.150(10) Uani d 0.5 . . O
O24 0.169(2) 0.0682(12) 0.1938(14) 0.231(15) Uani d 0.5 . . O
O34 0.283(2) 0.0096(15) 0.2148(19) 0.258(14) Uani d 0.5 . . O
O44 0.270(2) 0.0916(14) 0.281(2) 0.294(17) Uani d 0.5 . . O
Cl3 0.5186(16) 0.5045(9) 0.4781(12) 0.219(10) Uani d 0.5 A 1 Cl
O13 0.4448(16) 0.5108(12) 0.4157(17) 0.173(10) Uani d 0.5 A 1 O
O23 0.535(3) 0.5427(15) 0.5277(19) 0.252(13) Uani d 0.5 A 1 O
O33 0.547(2) 0.4489(11) 0.482(2) 0.205(12) Uani d 0.5 A 1 O
O43 0.5802(16) 0.5269(12) 0.4253(15) 0.182(9) Uani d 0.5 A 1 O
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
H H 0 0 '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
N21 Cu1 N131 176.4(5) . .
N21 Cu1 N11 82.5(6) . .
N131 Cu1 N11 97.9(5) . .
N21 Cu1 S1 84.1(4) . .
N131 Cu1 S1 95.0(4) . .
N11 Cu1 S1 165.6(5) . .
C71 S1 Cu1 95.1(7) . .
C71 S1 Cu2 106.9(6) . .
Cu1 S1 Cu2 79.26(14) . .
C11 N11 C51 115.9(16) . .
C11 N11 Cu1 134.4(14) . .
C51 N11 Cu1 109.7(11) . .
C61 N21 N31 121.4(14) . .
C61 N21 Cu1 114.9(11) . .
N31 N21 Cu1 123.7(10) . .
C71 N31 N21 110.5(14) . .
C71 N41 H41A 120 . .
C71 N41 H41B 120 . .
H41A N41 H41B 120 . .
N11 C11 C21 123(2) . .
N11 C11 H11 118.5 . .
C21 C11 H11 118.5 . .
C31 C21 C11 121(2) . .
C31 C21 H21 119.3 . .
C11 C21 H21 119.3 . .
C21 C31 C41 119(2) . .
C21 C31 H31 120.5 . .
C41 C31 H31 120.5 . .
C31 C41 C51 117(2) . .
C31 C41 H41 121.5 . .
C51 C41 H41 121.5 . .
N11 C51 C61 116.6(16) . .
N11 C51 C41 123.5(18) . .
C61 C51 C41 120(2) . .
N21 C61 C51 116.2(16) . .
N21 C61 H61 121.9 . .
C51 C61 H61 121.9 . .
N41 C71 N31 113.3(17) . .
N41 C71 S1 120.2(15) . .
N31 C71 S1 126.3(14) . .
N22 Cu2 N191 173.0(5) . .
N22 Cu2 N12 80.2(6) . .
N191 Cu2 N12 100.6(6) . .
N22 Cu2 S2 84.1(5) . .
N191 Cu2 S2 94.3(4) . .
N12 Cu2 S2 163.4(4) . .
N22 Cu2 S1 96.3(4) . .
N191 Cu2 S1 90.6(4) . .
N12 Cu2 S1 89.2(4) . .
S2 Cu2 S1 98.10(16) . .
C72 S2 Cu2 93.9(6) . .
C52 N12 C12 116.2(14) . .
C52 N12 Cu2 112.3(12) . .
C12 N12 Cu2 131.4(12) . .
C62 N22 N32 119.1(15) . .
C62 N22 Cu2 116.5(13) . .
N32 N22 Cu2 124.4(11) . .
C72 N32 N22 111.9(15) . .
C72 N42 H42A 120 . .
C72 N42 H42B 120 . .
H42A N42 H42B 120 . .
N12 C12 C22 124.2(17) . .
N12 C12 H12 117.9 . .
C22 C12 H12 117.9 . .
C32 C22 C12 115.6(19) . .
C32 C22 H22 122.2 . .
C12 C22 H22 122.2 . .
C42 C32 C22 120.9(19) . .
C42 C32 H32 119.5 . .
C22 C32 H32 119.5 . .
C32 C42 C52 120.9(19) . .
C32 C42 H42 119.6 . .
C52 C42 H42 119.6 . .
N12 C52 C42 122.1(17) . .
N12 C52 C62 116.6(15) . .
C42 C52 C62 121.2(17) . .
N22 C62 C52 114.3(17) . .
N22 C62 H62 122.9 . .
C52 C62 H62 122.9 . .
N32 C72 N42 120.0(17) . .
N32 C72 S2 125.2(15) . .
N42 C72 S2 114.8(12) . .
C121 N111 C161 114.2(15) . .
C121 N131 C141 112.1(15) . .
C121 N131 Cu1 121.4(13) . .
C141 N131 Cu1 126.4(10) . .
C161 N161 H16A 120 . .
C161 N161 H16B 120 . .
H16A N161 H16B 120 . .
C181 N171 C151 105.3(15) . .
C181 N171 H171 127.4 . .
C151 N171 H171 127.4 . .
C181 N191 C141 102.5(14) . .
C181 N191 Cu2 125.0(12) . .
C141 N191 Cu2 132.4(11) . .
N131 C121 N111 130.2(18) . .
N131 C121 H121 114.9 . .
N111 C121 H121 114.9 . .
N131 C141 N191 125.2(14) . .
N131 C141 C151 124.4(14) . .
N191 C141 C151 110.4(15) . .
C161 C151 N171 138.3(18) . .
C161 C151 C141 116.2(17) . .
N171 C151 C141 105.4(15) . .
C151 C161 N161 119.9(19) . .
C151 C161 N111 122.8(18) . .
N161 C161 N111 117.2(16) . .
N191 C181 N171 116.3(16) . .
N191 C181 H181 121.9 . .
N171 C181 H181 121.9 . .
N23 Cu3 N192 178.0(6) . .
N23 Cu3 N13 80.6(7) . .
N192 Cu3 N13 100.5(6) . .
N23 Cu3 S3 84.0(5) . .
N192 Cu3 S3 94.7(4) . .
N13 Cu3 S3 163.3(5) . .
C73 S3 Cu3 95.9(7) . .
C53 N13 C13 115.6(17) . .
C53 N13 Cu3 112.9(14) . .
C13 N13 Cu3 130.8(13) . .
C63 N23 N33 118.4(15) . .
C63 N23 Cu3 117.1(14) . .
N33 N23 Cu3 124.5(10) . .
C73 N33 N23 109.9(15) . .
C73 N43 H43A 120 . .
C73 N43 H43B 120 . .
H43A N43 H43B 120 . .
C23 C13 N13 123(2) . .
C23 C13 H13 118.6 . .
N13 C13 H13 118.6 . .
C13 C23 C33 118(2) . .
C13 C23 H23 121.1 . .
C33 C23 H23 121.1 . .
C43 C33 C23 122(2) . .
C43 C33 H33 119.1 . .
C23 C33 H33 119.1 . .
C33 C43 C53 117(2) . .
C33 C43 H43 121.6 . .
C53 C43 H43 121.6 . .
N13 C53 C43 124(2) . .
N13 C53 C63 113.7(17) . .
C43 C53 C63 121.7(19) . .
N23 C63 C53 115.4(17) . .
N23 C63 H63 122.3 . .
C53 C63 H63 122.3 . .
N43 C73 N33 114.8(18) . .
N43 C73 S3 120.0(15) . .
N33 C73 S3 125.3(14) . .
N24 Cu4 N132 175.6(6) . .
N24 Cu4 N14 82.8(6) . .
N132 Cu4 N14 101.3(6) . .
N24 Cu4 S4 83.3(5) . .
N132 Cu4 S4 92.5(4) . .
N14 Cu4 S4 165.6(5) . .
C74 S4 Cu4 96.7(7) . .
C14 N14 C54 118.4(15) . .
C14 N14 Cu4 134.6(13) . .
C54 N14 Cu4 107.0(11) . .
C64 N24 N34 119.7(16) . .
C64 N24 Cu4 117.8(14) . .
N34 N24 Cu4 122.4(11) . .
C74 N34 N24 114.5(16) . .
C74 N44 H44A 120 . .
C74 N44 H44B 120 . .
H44A N44 H44B 120 . .
N14 C14 C24 126(2) . .
N14 C14 H14 116.8 . .
C24 C14 H14 116.8 . .
C34 C24 C14 116(2) . .
C34 C24 H24 121.9 . .
C14 C24 H24 121.9 . .
C24 C34 C44 123(2) . .
C24 C34 H34 118.6 . .
C44 C34 H34 118.6 . .
C54 C44 C34 118(2) . .
C54 C44 H44 121.2 . .
C34 C44 H44 121.2 . .
N14 C54 C44 118.6(19) . .
N14 C54 C64 118.8(17) . .
C44 C54 C64 123(2) . .
N24 C64 C54 113.6(18) . .
N24 C64 H64 123.2 . .
C54 C64 H64 123.2 . .
N34 C74 N44 118(2) . .
N34 C74 S4 122.8(15) . .
N44 C74 S4 119.5(17) . .
C122 N112 C162 117.5(18) . .
C142 N132 C122 109.6(16) . .
C142 N132 Cu4 124.2(11) . .
C122 N132 Cu4 125.8(13) . .
C162 N162 H16C 120 . .
C162 N162 H16D 120 . .
H16C N162 H16D 120 . .
C182 N172 C152 100.0(18) . .
C142 N192 C182 104.9(16) . .
C142 N192 Cu3 128.9(13) . .
C182 N192 Cu3 126.1(12) . .
N112 C122 N132 128.5(19) . .
N112 C122 H122 115.7 . .
N132 C122 H122 115.7 . .
N192 C142 N132 127.7(17) . .
N192 C142 C152 104.2(18) . .
N132 C142 C152 128.0(17) . .
C162 C152 N172 131(2) . .
C162 C152 C142 114(2) . .
N172 C152 C142 114.9(19) . .
C152 C162 N162 122(2) . .
C152 C162 N112 123(2) . .
N162 C162 N112 115(2) . .
N172 C182 N192 115.7(18) . .
N172 C182 H182 122.2 . .
N192 C182 H182 122.2 . .
O21 Cl1 O31 117.8(12) . .
O21 Cl1 O11 116.4(9) . .
O31 Cl1 O11 119.1(9) . .
O21 Cl1 O41 98.6(13) . .
O31 Cl1 O41 98.8(14) . .
O11 Cl1 O41 98.6(12) . .
O22 Cl2 O32 117.2(17) . .
O22 Cl2 O42 101.3(15) . .
O32 Cl2 O42 109.4(14) . .
O22 Cl2 O12 124.2(18) . .
O32 Cl2 O12 106.6(14) . .
O42 Cl2 O12 94.5(13) . .
H1W1 O1W H2W1 108(4) . .
H1W2 O2W1 H2W2 107.4(9) . .
H3W2 O2W2 H4W2 107.2(9) . .
O24 Cl4 O34 115.0(19) . .
O24 Cl4 O44 105(2) . .
O34 Cl4 O44 104.7(19) . .
O24 Cl4 O14 123.1(19) . .
O34 Cl4 O14 106.0(17) . .
O44 Cl4 O14 100.9(16) . .
Cl3 Cl3 O23 74(3) 3_666 .
Cl3 Cl3 O33 89(3) 3_666 .
O23 Cl3 O33 127(2) . .
Cl3 Cl3 O23 60(2) 3_666 3_666
O23 Cl3 O23 133(2) . 3_666
O33 Cl3 O23 57(2) . 3_666
Cl3 Cl3 O13 95(3) 3_666 .
O23 Cl3 O13 121(2) . .
O33 Cl3 O13 110.5(19) . .
O23 Cl3 O13 67(2) 3_666 .
Cl3 Cl3 O43 169(3) 3_666 .
O23 Cl3 O43 95(2) . .
O33 Cl3 O43 97(2) . .
O23 Cl3 O43 132(2) 3_666 .
O13 Cl3 O43 91.3(16) . .
Cl3 Cl3 O33 53(2) 3_666 3_666
O23 Cl3 O33 49(2) . 3_666
O33 Cl3 O33 142.3(16) . 3_666
O23 Cl3 O33 97(2) 3_666 3_666
O13 Cl3 O33 77(2) . 3_666
O43 Cl3 O33 120.2(19) . 3_666
Cl3 Cl3 O13 51(2) 3_666 3_666
O23 Cl3 O13 56.1(19) . 3_666
O33 Cl3 O13 73.7(17) . 3_666
O23 Cl3 O13 91.8(19) 3_666 3_666
O13 Cl3 O13 146.9(17) . 3_666
O43 Cl3 O13 121.3(19) . 3_666
O33 Cl3 O13 80.9(15) 3_666 3_666
Cl3 O13 O23 52.9(19) . 3_666
Cl3 O23 O33 84(3) . 3_666
Cl3 O23 Cl3 47(2) . 3_666
O33 O23 Cl3 61(2) 3_666 3_666
Cl3 O23 O13 84(2) . 3_666
O33 O23 O13 108(3) 3_666 3_666
Cl3 O23 O13 60.0(18) 3_666 3_666
O23 O33 Cl3 62(2) 3_666 .
O23 O33 Cl3 46.4(16) 3_666 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N21 . 1.933(12)
Cu1 N131 . 2.003(13)
Cu1 N11 . 2.010(14)
Cu1 S1 . 2.279(5)
S1 C71 . 1.680(19)
S1 Cu2 . 2.799(5)
N11 C11 . 1.334(18)
N11 C51 . 1.36(2)
N21 C61 . 1.295(16)
N21 N31 . 1.379(15)
N31 C71 . 1.36(2)
N41 C71 . 1.313(17)
N41 H41A . 0.86
N41 H41B . 0.86
C11 C21 . 1.42(3)
C11 H11 . 0.93
C21 C31 . 1.33(3)
C21 H21 . 0.93
C31 C41 . 1.38(2)
C31 H31 . 0.93
C41 C51 . 1.46(2)
C41 H41 . 0.93
C51 C61 . 1.42(2)
C61 H61 . 0.93
Cu2 N22 . 1.924(14)
Cu2 N191 . 1.938(13)
Cu2 N12 . 2.029(12)
Cu2 S2 . 2.276(5)
S2 C72 . 1.775(18)
N12 C52 . 1.325(18)
N12 C12 . 1.353(19)
N22 C62 . 1.343(17)
N22 N32 . 1.386(17)
N32 C72 . 1.279(17)
N42 C72 . 1.377(19)
N42 H42A . 0.86
N42 H42B . 0.86
C12 C22 . 1.41(2)
C12 H12 . 0.93
C22 C32 . 1.37(2)
C22 H22 . 0.93
C32 C42 . 1.31(2)
C32 H32 . 0.93
C42 C52 . 1.387(19)
C42 H42 . 0.93
C52 C62 . 1.40(2)
C62 H62 . 0.93
N111 C121 . 1.36(2)
N111 C161 . 1.41(2)
N131 C121 . 1.295(17)
N131 C141 . 1.356(17)
N161 C161 . 1.37(2)
N161 H16A . 0.86
N161 H16B . 0.86
N171 C181 . 1.37(2)
N171 C151 . 1.383(19)
N171 H171 . 0.86
N191 C181 . 1.34(2)
N191 C141 . 1.394(16)
C121 H121 . 0.93
C141 C151 . 1.45(2)
C151 C161 . 1.28(2)
C181 H181 . 0.93
Cu3 N23 . 1.940(15)
Cu3 N192 . 1.961(15)
Cu3 N13 . 2.025(15)
Cu3 S3 . 2.260(5)
S3 C73 . 1.72(2)
N13 C53 . 1.35(2)
N13 C13 . 1.40(2)
N23 C63 . 1.294(17)
N23 N33 . 1.401(18)
N33 C73 . 1.347(19)
N43 C73 . 1.33(2)
N43 H43A . 0.86
N43 H43B . 0.86
C13 C23 . 1.34(2)
C13 H13 . 0.93
C23 C33 . 1.38(3)
C23 H23 . 0.93
C33 C43 . 1.37(2)
C33 H33 . 0.93
C43 C53 . 1.37(2)
C43 H43 . 0.93
C53 C63 . 1.47(2)
C63 H63 . 0.93
Cu4 N24 . 1.938(14)
Cu4 N132 . 1.977(14)
Cu4 N14 . 2.054(13)
Cu4 S4 . 2.288(5)
S4 C74 . 1.72(2)
N14 C14 . 1.315(17)
N14 C54 . 1.40(2)
N24 C64 . 1.291(19)
N24 N34 . 1.400(18)
N34 C74 . 1.30(2)
N44 C74 . 1.312(19)
N44 H44A . 0.86
N44 H44B . 0.86
C14 C24 . 1.36(2)
C14 H14 . 0.93
C24 C34 . 1.33(3)
C24 H24 . 0.93
C34 C44 . 1.42(3)
C34 H34 . 0.93
C44 C54 . 1.41(2)
C44 H44 . 0.93
C54 C64 . 1.45(2)
C64 H64 . 0.93
N112 C122 . 1.26(2)
N112 C162 . 1.41(2)
N132 C142 . 1.37(2)
N132 C122 . 1.387(18)
N162 C162 . 1.37(2)
N162 H16C . 0.86
N162 H16D . 0.86
N172 C182 . 1.33(2)
N172 C152 . 1.38(2)
N192 C142 . 1.359(18)
N192 C182 . 1.42(2)
C122 H122 . 0.93
C142 C152 . 1.40(2)
C152 C162 . 1.33(2)
C182 H182 . 0.93
Cl1 O21 . 1.263(12)
Cl1 O31 . 1.365(13)
Cl1 O11 . 1.426(9)
Cl1 O41 . 1.439(15)
Cl2 O22 . 1.226(15)
Cl2 O32 . 1.341(14)
Cl2 O42 . 1.393(14)
Cl2 O12 . 1.494(16)
O1W H1W1 . 0.85(3)
O1W H2W1 . 0.85(3)
O2W1 H1W2 . 0.850(5)
O2W1 H2W2 . 0.850(5)
O2W2 H3W2 . 0.850(5)
O2W2 H4W2 . 0.851(5)
Cl4 O24 . 1.239(17)
Cl4 O34 . 1.389(17)
Cl4 O44 . 1.407(18)
Cl4 O14 . 1.492(16)
Cl3 Cl3 3_666 1.03(4)
Cl3 O23 . 1.227(18)
Cl3 O33 . 1.344(18)
Cl3 O23 3_666 1.36(5)
Cl3 O13 . 1.477(18)
Cl3 O43 . 1.494(19)
Cl3 O33 3_666 1.69(4)
Cl3 O13 3_666 1.88(4)
O13 O23 3_666 1.57(5)
O13 Cl3 3_666 1.88(4)
O23 O33 3_666 1.28(5)
O23 Cl3 3_666 1.36(5)
O23 O13 3_666 1.57(5)
O33 O23 3_666 1.28(5)
O33 Cl3 3_666 1.69(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N41 H41A O1W 0.86 2.12 2.91(2) 153 .
N41 H41B N33 0.86 2.3 3.10(2) 154 2_547
C21 H21 O13 0.93 2.5 3.25(4) 138 3_666
C21 H21 O33 0.93 2.29 3.20(4) 166 .
C41 H41 O31 0.93 2.49 3.31(3) 147 4_665
N42 H42A O14 0.86 2.61 3.40(2) 153 3_656
N42 H42B N111 0.86 2.15 3.004(19) 170 4_665
C22 H22 O23 0.93 2.3 3.09(4) 143 4_565
C42 H42 O32 0.93 2.45 3.33(3) 157 3_656
N161 H16A O12 0.86 2.51 3.15(3) 132 4_565
N161 H16B S2 0.86 2.72 3.528(13) 157 4_565
N171 H171 N172 0.86 1.89 2.736(19) 167 4_564
C181 H181 O14 0.93 2.55 3.32(3) 140 .
N43 H43A O2W1 0.86 2.4 3.12(3) 141 4_566
N43 H43B N112 0.86 2.13 2.98(2) 173 4_565
N44 H44A Cl4 0.86 2.83 3.514(19) 138 2_556
N44 H44A O24 0.86 2.2 2.81(3) 128 2_556
N44 H44B S4 0.86 2.85 3.681(17) 163 3_667
C24 H24 O24 0.93 2.49 3.35(4) 155 1_556
N162 H16C O22 0.86 2.3 3.02(3) 141 4_666
N162 H16D S3 0.86 2.65 3.496(14) 170 4_665
C182 H182 O13 0.93 2.6 3.49(3) 162 1_556
O1W H1W1 N33 0.85(3) 2.53(3) 3.22(2) 139(3) 4_665
O1W H2W1 N34 0.85(3) 2.52(4) 3.01(2) 117(3) 4_665
O2W1 H2W2 O41 0.850(5) 1.94(3) 2.79(3) 174(4) 1_554
O2W2 H3W2 Cl4 0.850(5) 2.80(4) 3.57(3) 153(4) .
O2W2 H3W2 O34 0.850(5) 2.53(7) 3.12(5) 127(5) .
O2W2 H3W2 O44 0.850(5) 2.23(3) 3.08(3) 177(4) .
O2W2 H4W2 O1W 0.851(5) 2.34(3) 3.19(3) 178(6) 3_656
O2W2 H4W2 O2W1 0.851(5) 2.02(4) 2.48(3) 113(4) .
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
_geom_torsion_site_symmetry_4
C61 N21 N31 C71 174.1(15) . .
Cu1 N21 N31 C71 -6.8(17) . .
C51 N11 C11 C21 0(2) . .
Cu1 N11 C11 C21 177.4(13) . .
N11 C11 C21 C31 -3(3) . .
C11 C21 C31 C41 6(3) . .
C21 C31 C41 C51 -6(3) . .
C11 N11 C51 C61 179.9(12) . .
Cu1 N11 C51 C61 2.2(18) . .
C11 N11 C51 C41 -1(2) . .
Cu1 N11 C51 C41 -179.0(12) . .
C31 C41 C51 N11 4(2) . .
C31 C41 C51 C61 -177.0(15) . .
N31 N21 C61 C51 -179.7(13) . .
Cu1 N21 C61 C51 1.1(17) . .
N11 C51 C61 N21 -2(2) . .
C41 C51 C61 N21 178.9(14) . .
N21 N31 C71 N41 177.7(13) . .
N21 N31 C71 S1 3(2) . .
Cu1 S1 C71 N41 -173.3(13) . .
Cu2 S1 C71 N41 -93.0(14) . .
Cu1 S1 C71 N31 1.2(16) . .
Cu2 S1 C71 N31 81.6(15) . .
C62 N22 N32 C72 175.6(14) . .
Cu2 N22 N32 C72 -3.1(17) . .
C52 N12 C12 C22 4(2) . .
Cu2 N12 C12 C22 179.2(12) . .
N12 C12 C22 C32 -1(3) . .
C12 C22 C32 C42 0(3) . .
C22 C32 C42 C52 -1(3) . .
C12 N12 C52 C42 -5(2) . .
Cu2 N12 C52 C42 178.9(13) . .
C12 N12 C52 C62 177.2(14) . .
Cu2 N12 C52 C62 0.7(17) . .
C32 C42 C52 N12 3(3) . .
C32 C42 C52 C62 -178.4(18) . .
N32 N22 C62 C52 -179.7(13) . .
Cu2 N22 C62 C52 -0.9(17) . .
N12 C52 C62 N22 0(2) . .
C42 C52 C62 N22 -178.1(16) . .
N22 N32 C72 N42 177.3(13) . .
N22 N32 C72 S2 -2.6(19) . .
Cu2 S2 C72 N32 5.5(14) . .
Cu2 S2 C72 N42 -174.4(11) . .
C141 N131 C121 N111 0(2) . .
Cu1 N131 C121 N111 179.1(14) . .
C161 N111 C121 N131 0(3) . .
C121 N131 C141 N191 177.7(13) . .
Cu1 N131 C141 N191 -1(2) . .
C121 N131 C141 C151 1(2) . .
Cu1 N131 C141 C151 -177.8(10) . .
C181 N191 C141 N131 -176.4(14) . .
Cu2 N191 C141 N131 6(2) . .
C181 N191 C141 C151 0.7(16) . .
Cu2 N191 C141 C151 -177.0(10) . .
C181 N171 C151 C161 179(2) . .
C181 N171 C151 C141 -2.3(16) . .
N131 C141 C151 C161 -3(2) . .
N191 C141 C151 C161 -179.7(14) . .
N131 C141 C151 N171 178.2(13) . .
N191 C141 C151 N171 1.1(16) . .
N171 C151 C161 N161 4(3) . .
C141 C151 C161 N161 -174.4(13) . .
N171 C151 C161 N111 -178.3(17) . .
C141 C151 C161 N111 3(2) . .
C121 N111 C161 C151 -2(2) . .
C121 N111 C161 N161 175.6(14) . .
C141 N191 C181 N171 -2.3(19) . .
Cu2 N191 C181 N171 175.5(10) . .
C151 N171 C181 N191 3(2) . .
C63 N23 N33 C73 -177.2(16) . .
Cu3 N23 N33 C73 5.0(19) . .
C53 N13 C13 C23 6(3) . .
Cu3 N13 C13 C23 176.0(14) . .
N13 C13 C23 C33 -11(3) . .
C13 C23 C33 C43 10(3) . .
C23 C33 C43 C53 -5(3) . .
C13 N13 C53 C43 -1(2) . .
Cu3 N13 C53 C43 -172.5(12) . .
C13 N13 C53 C63 176.4(14) . .
Cu3 N13 C53 C63 4.6(17) . .
C33 C43 C53 N13 1(3) . .
C33 C43 C53 C63 -176.4(16) . .
N33 N23 C63 C53 -178.0(13) . .
Cu3 N23 C63 C53 0.0(19) . .
N13 C53 C63 N23 -3(2) . .
C43 C53 C63 N23 174.0(15) . .
N23 N33 C73 N43 -179.1(15) . .
N23 N33 C73 S3 1(2) . .
Cu3 S3 C73 N43 175.3(14) . .
Cu3 S3 C73 N33 -5.1(16) . .
C64 N24 N34 C74 -176.6(17) . .
Cu4 N24 N34 C74 6(2) . .
C54 N14 C14 C24 -2(3) . .
Cu4 N14 C14 C24 -178.6(14) . .
N14 C14 C24 C34 0(3) . .
C14 C24 C34 C44 1(3) . .
C24 C34 C44 C54 1(3) . .
C14 N14 C54 C44 4(2) . .
Cu4 N14 C54 C44 -178.8(12) . .
C14 N14 C54 C64 179.9(14) . .
Cu4 N14 C54 C64 -2.5(18) . .
C34 C44 C54 N14 -3(3) . .
C34 C44 C54 C64 -179.4(17) . .
N34 N24 C64 C54 178.6(13) . .
Cu4 N24 C64 C54 -3.5(18) . .
N14 C54 C64 N24 4(2) . .
C44 C54 C64 N24 -179.9(16) . .
N24 N34 C74 N44 -180.0(15) . .
N24 N34 C74 S4 -4(2) . .
Cu4 S4 C74 N34 0.5(17) . .
Cu4 S4 C74 N44 176.9(14) . .
C162 N112 C122 N132 0(3) . .
C142 N132 C122 N112 -2(2) . .
Cu4 N132 C122 N112 171.3(14) . .
C182 N192 C142 N132 178.1(17) . .
Cu3 N192 C142 N132 3(3) . .
C182 N192 C142 C152 -5.4(18) . .
Cu3 N192 C142 C152 179.3(12) . .
C122 N132 C142 N192 178.4(15) . .
Cu4 N132 C142 N192 5(2) . .
C122 N132 C142 C152 3(2) . .
Cu4 N132 C142 C152 -170.7(14) . .
C182 N172 C152 C162 -179(2) . .
C182 N172 C152 C142 -3(2) . .
N192 C142 C152 C162 -177.8(16) . .
N132 C142 C152 C162 -1(3) . .
N192 C142 C152 N172 6(2) . .
N132 C142 C152 N172 -177.6(15) . .
N172 C152 C162 N162 -10(4) . .
C142 C152 C162 N162 174.2(17) . .
N172 C152 C162 N112 174.4(18) . .
C142 C152 C162 N112 -1(3) . .
C122 N112 C162 C152 2(3) . .
C122 N112 C162 N162 -173.8(16) . .
C152 N172 C182 N192 0(2) . .
C142 N192 C182 N172 4(2) . .
Cu3 N192 C182 N172 179.4(12) . .
Cl3 Cl3 O13 O23 -54(2) 3_666 3_666
O23 Cl3 O13 O23 -128(3) . 3_666
O33 Cl3 O13 O23 37(2) . 3_666
O43 Cl3 O13 O23 135(2) . 3_666
O33 Cl3 O13 O23 -104(2) 3_666 3_666
O13 Cl3 O13 O23 -54(2) 3_666 3_666
O23 Cl3 O13 Cl3 -74(3) . 3_666
O33 Cl3 O13 Cl3 91(3) . 3_666
O23 Cl3 O13 Cl3 54(2) 3_666 3_666
O43 Cl3 O13 Cl3 -171(3) . 3_666
O33 Cl3 O13 Cl3 -50(2) 3_666 3_666
O13 Cl3 O13 Cl3 -0.005(3) 3_666 3_666
Cl3 Cl3 O23 O33 -55(3) 3_666 3_666
O33 Cl3 O23 O33 -131(2) . 3_666
O23 Cl3 O23 O33 -55(3) 3_666 3_666
O13 Cl3 O23 O33 32(3) . 3_666
O43 Cl3 O23 O33 126(3) . 3_666
O13 Cl3 O23 O33 -109(3) 3_666 3_666
O33 Cl3 O23 Cl3 -76(3) . 3_666
O23 Cl3 O23 Cl3 0.003(6) 3_666 3_666
O13 Cl3 O23 Cl3 87(4) . 3_666
O43 Cl3 O23 Cl3 -179(4) . 3_666
O33 Cl3 O23 Cl3 55(3) 3_666 3_666
O13 Cl3 O23 Cl3 -54(3) 3_666 3_666
Cl3 Cl3 O23 O13 54(3) 3_666 3_666
O33 Cl3 O23 O13 -22(3) . 3_666
O23 Cl3 O23 O13 54(3) 3_666 3_666
O13 Cl3 O23 O13 141(2) . 3_666
O43 Cl3 O23 O13 -125(2) . 3_666
O33 Cl3 O23 O13 109(3) 3_666 3_666
Cl3 Cl3 O33 O23 54(3) 3_666 3_666
O23 Cl3 O33 O23 122(3) . 3_666
O13 Cl3 O33 O23 -42(3) . 3_666
O43 Cl3 O33 O23 -136(3) . 3_666
O33 Cl3 O33 O23 54(3) 3_666 3_666
O13 Cl3 O33 O23 103(2) 3_666 3_666
O23 Cl3 O33 Cl3 69(4) . 3_666
O23 Cl3 O33 Cl3 -54(3) 3_666 3_666
O13 Cl3 O33 Cl3 -96(4) . 3_666
O43 Cl3 O33 Cl3 170(4) . 3_666
O33 Cl3 O33 Cl3 -0.002(10) 3_666 3_666
O13 Cl3 O33 Cl3 50(2) 3_666 3_666
