#------------------------------------------------------------------------------
#$Date: 2017-11-07 05:11:08 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229511.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_7229511
loop_
_publ_author_name
'Wei, Mei-Jie'
'Fu, Jia-Qi'
'Wang, Yi-Di'
'Zhang, Yi'
'Zang, Hong-Ying'
'Shao, Kui-Zhan'
'Li, Yang-Guang'
'Su, Zhong-Min'
_publ_section_title
;
 High tuneable proton-conducting coordination polymers derived from
 sulfonate-based ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01589E
_journal_year                    2017
_chemical_formula_sum            'C38 H26 Cl4 Cu2 N8 O7 S2'
_chemical_formula_weight         1039.67
_chemical_name_systematic
;
 ?
;
_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-2014
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.875(5)
_cell_angle_beta                 99.764(5)
_cell_angle_gamma                101.239(5)
_cell_formula_units_Z            2
_cell_length_a                   7.629(5)
_cell_length_b                   15.946(5)
_cell_length_c                   16.469(5)
_cell_measurement_reflns_used    1392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.52
_cell_volume                     1929.4(15)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11605
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.259
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       rod
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0905P)²+1.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4458
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01589e2.cif
_cod_data_source_block           shelx
_cod_database_code               7229511
_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   0.941
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014-3
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
C1 C 0.7289(9) 0.1342(5) 0.2461(4) 0.0276(16) Uani 1 1 d . .
C2 C 0.7615(9) 0.0714(5) 0.3002(4) 0.0321(18) Uani 1 1 d . .
H2 H 0.8461 0.0864 0.3490 0.039 Uiso 1 1 calc R U
C3 C 0.6708(10) -0.0105(5) 0.2818(5) 0.0316(17) Uani 1 1 d . .
C4 C 0.5403(9) -0.0305(5) 0.2089(4) 0.0248(16) Uani 1 1 d . .
C5 C 0.5102(8) 0.0352(4) 0.1587(4) 0.0190(14) Uani 1 1 d . .
C6 C 0.2544(10) 0.0774(5) -0.0343(4) 0.0280(16) Uani 1 1 d . .
C7 C 0.1491(9) -0.0025(5) -0.0676(4) 0.0261(16) Uani 1 1 d . .
C8 C 0.1613(9) -0.0728(5) -0.0234(4) 0.0259(16) Uani 1 1 d . .
C9 C 0.2730(9) -0.0636(4) 0.0539(4) 0.0218(15) Uani 1 1 d . .
C10 C 0.3770(8) 0.0195(4) 0.0821(4) 0.0197(14) Uani 1 1 d . .
C11 C 0.4357(8) -0.1127(4) 0.1788(4) 0.0220(15) Uani 1 1 d . .
C12 C 0.3019(9) -0.1301(4) 0.1062(4) 0.0240(15) Uani 1 1 d . .
C13 C 0.3129(9) -0.2515(4) 0.1608(4) 0.0232(15) Uani 1 1 d . .
C14 C 0.2748(9) -0.3446(4) 0.1695(4) 0.0232(15) Uani 1 1 d . .
C15 C 0.2912(9) -0.3824(5) 0.2447(4) 0.0258(16) Uani 1 1 d . .
C16 C 0.2517(11) -0.4714(5) 0.2451(5) 0.0361(19) Uani 1 1 d . .
H16 H 0.2668 -0.4962 0.2950 0.043 Uiso 1 1 calc R U
C17 C 0.1902(10) -0.5232(5) 0.1721(5) 0.036(2) Uani 1 1 d . .
C18 C 0.1756(9) -0.4878(5) 0.0976(5) 0.0325(18) Uani 1 1 d . .
H18 H 0.1383 -0.5229 0.0484 0.039 Uiso 1 1 calc R U
C19 C 0.2162(9) -0.4002(4) 0.0961(4) 0.0274(16) Uani 1 1 d . .
H19 H 0.2048 -0.3767 0.0454 0.033 Uiso 1 1 calc R U
C20 C 0.9281(10) -0.2905(5) 0.5067(5) 0.0362(19) Uani 1 1 d . .
H20 H 0.9740 -0.2340 0.5285 0.043 Uiso 1 1 calc R U
C21 C 0.8949(11) -0.3530(5) 0.5607(5) 0.039(2) Uani 1 1 d . .
C22 C 0.8214(11) -0.4366(5) 0.5310(5) 0.0362(19) Uani 1 1 d . .
C23 C 0.7843(9) -0.4559(4) 0.4451(4) 0.0253(16) Uani 1 1 d . .
C24 C 0.8292(9) -0.3892(5) 0.3952(4) 0.0248(16) Uani 1 1 d . .
C25 C 0.8016(11) -0.3464(5) 0.1813(4) 0.0341(18) Uani 1 1 d . .
C26 C 0.7244(10) -0.4253(5) 0.1372(4) 0.0301(17) Uani 1 1 d . .
H26 H 0.7012 -0.4302 0.0797 0.036 Uiso 1 1 calc R U
C27 C 0.6834(10) -0.4951(5) 0.1794(4) 0.0318(17) Uani 1 1 d . .
H27 H 0.6331 -0.5486 0.1509 0.038 Uiso 1 1 calc R U
C28 C 0.7171(8) -0.4864(4) 0.2661(4) 0.0223(15) Uani 1 1 d . .
C29 C 0.7903(9) -0.4068(4) 0.3048(4) 0.0221(15) Uani 1 1 d . .
C30 C 0.7065(9) -0.5377(4) 0.4038(4) 0.0231(15) Uani 1 1 d . .
C31 C 0.6739(9) -0.5522(4) 0.3187(4) 0.0258(16) Uani 1 1 d . .
C32 C 0.5681(9) -0.6753(4) 0.3701(4) 0.0261(16) Uani 1 1 d . .
C33 C 0.4972(9) -0.7628(4) 0.3808(4) 0.0254(16) Uani 1 1 d . .
C34 C 0.5646(10) -0.7972(5) 0.4519(5) 0.0343(18) Uani 1 1 d . .
C35 C 0.4946(12) -0.8807(6) 0.4683(5) 0.051(2) Uani 1 1 d . .
H35 H 0.5421 -0.9022 0.5168 0.061 Uiso 1 1 calc R U
C36 C 0.3591(13) -0.9294(6) 0.4141(6) 0.053(3) Uani 1 1 d . .
C37 C 0.2888(11) -0.9005(5) 0.3409(5) 0.042(2) Uani 1 1 d . .
H37 H 0.1980 -0.9371 0.3033 0.051 Uiso 1 1 calc R U
C38 C 0.3512(9) -0.8176(4) 0.3223(4) 0.0247(15) Uani 1 1 d . .
N1 N 0.6070(8) 0.1179(4) 0.1776(3) 0.0262(13) Uani 1 1 d . .
N2 N 0.3668(7) 0.0898(4) 0.0382(3) 0.0241(13) Uani 1 1 d . .
N3 N 0.4347(8) -0.1922(4) 0.2099(3) 0.0282(14) Uani 1 1 d D .
N4 N 0.2321(8) -0.2153(3) 0.0965(3) 0.0244(13) Uani 1 1 d . .
N5 N 0.8977(7) -0.3075(4) 0.4256(3) 0.0218(12) Uani 1 1 d . .
N6 N 0.8399(7) -0.3341(4) 0.2636(3) 0.0265(13) Uani 1 1 d . .
N7 N 0.6410(8) -0.6150(4) 0.4347(3) 0.0258(13) Uani 1 1 d . .
N8 N 0.5895(8) -0.6381(4) 0.3004(4) 0.0263(14) Uani 1 1 d . .
O1 O 0.3681(8) -0.3847(4) 0.4032(3) 0.0479(15) Uani 1 1 d . .
O2 O 0.2342(7) -0.2679(4) 0.3491(3) 0.0421(14) Uani 1 1 d . .
O1W O -0.0518(7) -0.2919(4) -0.0227(3) 0.0441(14) Uiso 1 1 d . .
O3 O 0.5447(6) -0.2718(3) 0.3415(3) 0.0316(12) Uani 1 1 d . .
O4 O 0.3733(6) -0.7495(3) 0.1825(3) 0.0305(12) Uani 1 1 d . .
O5 O 0.1663(7) -0.7101(4) 0.2640(3) 0.0409(14) Uani 1 1 d . .
O6 O 0.1067(7) -0.8526(4) 0.1899(3) 0.0467(15) Uani 1 1 d . .
S1 S 0.3633(2) -0.32106(12) 0.34245(10) 0.0278(4) Uani 1 1 d . .
S2 S 0.2368(2) -0.78063(12) 0.23232(11) 0.0273(4) Uani 1 1 d . .
Cu1 Cu 0.53383(11) 0.19975(5) 0.09359(5) 0.0265(2) Uani 1 1 d . .
Cu2 Cu 0.93631(12) -0.22278(6) 0.33729(5) 0.0288(3) Uani 1 1 d . .
Cl1 Cl 0.7817(2) 0.30300(12) 0.14201(13) 0.0416(5) Uani 1 1 d . .
Cl2 Cl 0.4379(3) 0.27882(13) -0.00821(12) 0.0396(5) Uani 1 1 d . .
Cl3 Cl 0.9567(3) -0.14345(13) 0.22894(13) 0.0481(6) Uani 1 1 d . .
Cl4 Cl 0.9934(3) -0.10936(13) 0.42888(14) 0.0542(6) Uani 1 1 d . .
H1 H 0.814(9) 0.194(5) 0.257(4) 0.030(19) Uiso 1 1 d . .
H3 H 0.700(8) -0.055(4) 0.322(4) 0.027(18) Uiso 1 1 d . .
H6 H 0.236(9) 0.121(5) -0.070(4) 0.029(19) Uiso 1 1 d . .
H7 H 0.054(10) -0.011(5) -0.127(5) 0.05(2) Uiso 1 1 d . .
H8 H 0.094(9) -0.117(5) -0.046(4) 0.02(2) Uiso 1 1 d . .
H9 H 0.526(9) -0.668(5) 0.253(4) 0.03(2) Uiso 1 1 d . .
H17 H 0.174(11) -0.579(6) 0.174(5) 0.05(3) Uiso 1 1 d . .
H21 H 0.893(9) -0.341(4) 0.607(4) 0.02(2) Uiso 1 1 d . .
H22 H 0.805(8) -0.473(4) 0.567(4) 0.016(17) Uiso 1 1 d . .
H25 H 0.876(11) -0.296(6) 0.159(5) 0.06(3) Uiso 1 1 d . .
H34 H 0.661(9) -0.762(4) 0.487(4) 0.023(18) Uiso 1 1 d . .
H36 H 0.313(9) -0.981(5) 0.419(4) 0.021(18) Uiso 1 1 d . .
H3A H 0.503(9) -0.209(5) 0.255(3) 0.05(3) Uiso 1 1 d D .
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'
S S 0.1246 0.1234 '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_3
N1 C1 C2 122.9(7) .
N1 C1 H1 118(4) .
C2 C1 H1 119(4) .
C3 C2 C1 120.3(7) .
C3 C2 H2 119.8 .
C1 C2 H2 119.8 .
C2 C3 C4 118.4(7) .
C2 C3 H3 118(4) .
C4 C3 H3 123(4) .
C5 C4 C3 118.7(7) .
C5 C4 C11 115.0(6) .
C3 C4 C11 126.3(7) .
N1 C5 C4 122.1(6) .
N1 C5 C10 116.0(6) .
C4 C5 C10 122.0(6) .
N2 C6 C7 123.5(7) .
N2 C6 H6 125(4) .
C7 C6 H6 112(4) .
C8 C7 C6 118.9(7) .
C8 C7 H7 119(4) .
C6 C7 H7 123(4) .
C7 C8 C9 120.3(7) .
C7 C8 H8 114(5) .
C9 C8 H8 126(5) .
C8 C9 C10 117.0(6) .
C8 C9 C12 126.8(6) .
C10 C9 C12 116.1(6) .
N2 C10 C9 123.0(6) .
N2 C10 C5 115.2(6) .
C9 C10 C5 121.7(6) .
N3 C11 C12 104.4(6) .
N3 C11 C4 130.9(6) .
C12 C11 C4 124.7(6) .
N4 C12 C11 108.2(6) .
N4 C12 C9 131.2(6) .
C11 C12 C9 120.4(6) .
N3 C13 N4 109.5(6) .
N3 C13 C14 126.9(6) .
N4 C13 C14 123.5(6) .
C15 C14 C19 117.3(6) .
C15 C14 C13 125.2(6) .
C19 C14 C13 117.4(6) .
C16 C15 C14 120.0(6) .
C16 C15 S1 117.3(5) .
C14 C15 S1 122.7(5) .
C17 C16 C15 120.7(7) .
C17 C16 H16 119.6 .
C15 C16 H16 119.6 .
C18 C17 C16 120.3(7) .
C18 C17 H17 121(6) .
C16 C17 H17 119(6) .
C17 C18 C19 119.6(7) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C18 C19 C14 121.9(6) .
C18 C19 H19 119.0 .
C14 C19 H19 119.0 .
N5 C20 C21 123.0(7) .
N5 C20 H20 118.5 .
C21 C20 H20 118.5 .
C22 C21 C20 120.4(7) .
C22 C21 H21 116(5) .
C20 C21 H21 121(5) .
C21 C22 C23 117.7(7) .
C21 C22 H22 117(4) .
C23 C22 H22 126(4) .
C24 C23 C22 118.0(6) .
C24 C23 C30 116.6(6) .
C22 C23 C30 125.4(7) .
N5 C24 C23 123.2(6) .
N5 C24 C29 117.1(6) .
C23 C24 C29 119.5(6) .
N6 C25 C26 124.3(7) .
N6 C25 H25 108(5) .
C26 C25 H25 125(5) .
C27 C26 C25 118.9(7) .
C27 C26 H26 120.5 .
C25 C26 H26 120.5 .
C26 C27 C28 119.7(7) .
C26 C27 H27 120.1 .
C28 C27 H27 120.1 .
C29 C28 C27 117.9(6) .
C29 C28 C31 115.6(6) .
C27 C28 C31 126.4(6) .
C28 C29 N6 124.0(6) .
C28 C29 C24 123.0(6) .
N6 C29 C24 112.9(6) .
C31 C30 N7 107.1(6) .
C31 C30 C23 122.4(6) .
N7 C30 C23 130.5(6) .
C30 C31 N8 106.3(6) .
C30 C31 C28 122.8(6) .
N8 C31 C28 130.9(6) .
N8 C32 N7 107.7(6) .
N8 C32 C33 129.3(6) .
N7 C32 C33 122.9(6) .
C34 C33 C32 119.0(6) .
C34 C33 C38 117.5(6) .
C32 C33 C38 123.4(6) .
C33 C34 C35 121.9(7) .
C33 C34 H34 116(4) .
C35 C34 H34 122(4) .
C36 C35 C34 119.5(8) .
C36 C35 H35 120.2 .
C34 C35 H35 120.2 .
C35 C36 C37 121.8(8) .
C35 C36 H36 125(5) .
C37 C36 H36 113(5) .
C36 C37 C38 120.9(8) .
C36 C37 H37 119.5 .
C38 C37 H37 119.5 .
C37 C38 C33 118.3(7) .
C37 C38 S2 118.4(5) .
C33 C38 S2 123.1(5) .
C1 N1 C5 117.6(6) .
C1 N1 Cu1 129.0(5) .
C5 N1 Cu1 113.4(4) .
C6 N2 C10 117.3(6) .
C6 N2 Cu1 128.6(5) .
C10 N2 Cu1 114.1(4) .
C13 N3 C11 109.7(6) .
C13 N3 H3A 119(5) .
C11 N3 H3A 132(5) .
C13 N4 C12 108.3(5) .
C20 N5 C24 117.6(6) .
C20 N5 Cu2 127.9(5) .
C24 N5 Cu2 114.4(4) .
C25 N6 C29 115.1(6) .
C25 N6 Cu2 129.2(5) .
C29 N6 Cu2 115.3(4) .
C32 N7 C30 108.8(5) .
C32 N8 C31 110.2(6) .
C32 N8 H9 116(5) .
C31 N8 H9 132(5) .
S2 O4 Cu1 140.2(3) 1_545
O2 S1 O3 112.8(3) .
O2 S1 O1 114.1(4) .
O3 S1 O1 111.2(3) .
O2 S1 C15 107.0(3) .
O3 S1 C15 106.1(3) .
O1 S1 C15 104.9(3) .
O6 S2 O5 116.8(4) .
O6 S2 O4 111.0(3) .
O5 S2 O4 110.5(3) .
O6 S2 C38 106.7(3) .
O5 S2 C38 104.0(3) .
O4 S2 C38 107.1(3) .
N2 Cu1 N1 81.2(2) .
N2 Cu1 Cl1 162.89(16) .
N1 Cu1 Cl1 93.37(17) .
N2 Cu1 Cl2 93.16(16) .
N1 Cu1 Cl2 174.23(17) .
Cl1 Cu1 Cl2 91.70(8) .
N2 Cu1 O4 104.1(2) 1_565
N1 Cu1 O4 89.1(2) 1_565
Cl1 Cu1 O4 92.00(14) 1_565
Cl2 Cu1 O4 93.50(14) 1_565
N6 Cu2 N5 80.0(2) .
N6 Cu2 Cl4 168.65(17) .
N5 Cu2 Cl4 92.77(16) .
N6 Cu2 Cl3 92.93(17) .
N5 Cu2 Cl3 172.72(16) .
Cl4 Cu2 Cl3 93.91(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.313(8) .
C1 C2 1.405(10) .
C1 H1 1.03(7) .
C2 C3 1.346(10) .
C2 H2 0.9300 .
C3 C4 1.402(10) .
C3 H3 1.02(7) .
C4 C5 1.397(9) .
C4 C11 1.412(9) .
C5 N1 1.373(8) .
C5 C10 1.456(8) .
C6 N2 1.328(8) .
C6 C7 1.397(10) .
C6 H6 0.94(7) .
C7 C8 1.376(10) .
C7 H7 1.10(7) .
C8 C9 1.391(9) .
C8 H8 0.82(7) .
C9 C10 1.417(9) .
C9 C12 1.426(9) .
C10 N2 1.371(8) .
C11 N3 1.389(9) .
C11 C12 1.411(9) .
C12 N4 1.350(8) .
C13 N3 1.318(8) .
C13 N4 1.347(8) .
C13 C14 1.474(9) .
C14 C15 1.402(9) .
C14 C19 1.414(9) .
C15 C16 1.392(10) .
C15 S1 1.784(7) .
C16 C17 1.381(10) .
C16 H16 0.9300 .
C17 C18 1.373(10) .
C17 H17 0.88(8) .
C18 C19 1.373(10) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N5 1.321(9) .
C20 C21 1.383(11) .
C20 H20 0.9300 .
C21 C22 1.372(11) .
C21 H21 0.79(7) .
C22 C23 1.401(9) .
C22 H22 0.85(7) .
C23 C24 1.401(9) .
C23 C30 1.411(9) .
C24 N5 1.342(9) .
C24 C29 1.470(9) .
C25 N6 1.335(9) .
C25 C26 1.390(10) .
C25 H25 1.01(9) .
C26 C27 1.354(10) .
C26 H26 0.9300 .
C27 C28 1.403(9) .
C27 H27 0.9300 .
C28 C29 1.361(9) .
C28 C31 1.419(9) .
C29 N6 1.393(8) .
C30 C31 1.380(9) .
C30 N7 1.392(8) .
C31 N8 1.390(9) .
C32 N8 1.337(8) .
C32 N7 1.362(8) .
C32 C33 1.426(9) .
C33 C34 1.381(10) .
C33 C38 1.451(9) .
C34 C35 1.392(11) .
C34 H34 0.93(7) .
C35 C36 1.332(12) .
C35 H35 0.9300 .
C36 C37 1.375(12) .
C36 H36 0.84(7) .
C37 C38 1.383(10) .
C37 H37 0.9300 .
C38 S2 1.775(7) .
N1 Cu1 2.033(6) .
N2 Cu1 2.026(6) .
N3 H3A 0.912(10) .
N5 Cu2 2.052(6) .
N6 Cu2 2.034(6) .
N8 H9 0.91(7) .
O1 S1 1.462(5) .
O2 S1 1.433(5) .
O3 S1 1.454(5) .
O4 S2 1.460(5) .
O4 Cu1 2.275(5) 1_545
O5 S2 1.449(5) .
O6 S2 1.424(5) .
Cu1 Cl1 2.251(2) .
Cu1 Cl2 2.257(2) .
Cu1 O4 2.275(5) 1_565
Cu2 Cl4 2.221(2) .
Cu2 Cl3 2.248(2) .
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
N1 C1 C2 C3 2.3(11) .
C1 C2 C3 C4 -1.8(11) .
C2 C3 C4 C5 0.0(10) .
C2 C3 C4 C11 178.4(7) .
C3 C4 C5 N1 1.6(10) .
C11 C4 C5 N1 -177.1(6) .
C3 C4 C5 C10 -179.9(6) .
C11 C4 C5 C10 1.4(9) .
N2 C6 C7 C8 0.0(11) .
C6 C7 C8 C9 1.7(10) .
C7 C8 C9 C10 -2.7(10) .
C7 C8 C9 C12 -179.0(7) .
C8 C9 C10 N2 2.2(10) .
C12 C9 C10 N2 178.9(6) .
C8 C9 C10 C5 -174.5(6) .
C12 C9 C10 C5 2.2(9) .
N1 C5 C10 N2 0.6(8) .
C4 C5 C10 N2 -178.0(6) .
N1 C5 C10 C9 177.6(6) .
C4 C5 C10 C9 -1.1(10) .
C5 C4 C11 N3 177.1(7) .
C3 C4 C11 N3 -1.4(12) .
C5 C4 C11 C12 -3.3(10) .
C3 C4 C11 C12 178.2(7) .
N3 C11 C12 N4 -1.0(7) .
C4 C11 C12 N4 179.3(6) .
N3 C11 C12 C9 -175.6(6) .
C4 C11 C12 C9 4.6(10) .
C8 C9 C12 N4 -0.7(12) .
C10 C9 C12 N4 -177.0(7) .
C8 C9 C12 C11 172.5(7) .
C10 C9 C12 C11 -3.8(9) .
N3 C13 C14 C15 32.0(11) .
N4 C13 C14 C15 -152.4(7) .
N3 C13 C14 C19 -148.4(7) .
N4 C13 C14 C19 27.3(9) .
C19 C14 C15 C16 0.5(10) .
C13 C14 C15 C16 -179.9(6) .
C19 C14 C15 S1 -180.0(5) .
C13 C14 C15 S1 -0.3(10) .
C14 C15 C16 C17 -2.2(11) .
S1 C15 C16 C17 178.2(6) .
C15 C16 C17 C18 3.1(12) .
C16 C17 C18 C19 -2.3(12) .
C17 C18 C19 C14 0.6(11) .
C15 C14 C19 C18 0.3(10) .
C13 C14 C19 C18 -179.3(6) .
N5 C20 C21 C22 -2.3(13) .
C20 C21 C22 C23 0.8(13) .
C21 C22 C23 C24 1.7(11) .
C21 C22 C23 C30 -179.0(7) .
C22 C23 C24 N5 -3.2(11) .
C30 C23 C24 N5 177.5(6) .
C22 C23 C24 C29 -179.3(6) .
C30 C23 C24 C29 1.4(9) .
N6 C25 C26 C27 0.4(12) .
C25 C26 C27 C28 0.8(11) .
C26 C27 C28 C29 0.2(10) .
C26 C27 C28 C31 176.8(7) .
C27 C28 C29 N6 -2.5(10) .
C31 C28 C29 N6 -179.4(6) .
C27 C28 C29 C24 179.0(6) .
C31 C28 C29 C24 2.1(9) .
N5 C24 C29 C28 -178.6(6) .
C23 C24 C29 C28 -2.3(10) .
N5 C24 C29 N6 2.8(8) .
C23 C24 C29 N6 179.1(6) .
C24 C23 C30 C31 -0.6(10) .
C22 C23 C30 C31 -179.9(7) .
C24 C23 C30 N7 -176.9(7) .
C22 C23 C30 N7 3.8(12) .
N7 C30 C31 N8 -0.1(7) .
C23 C30 C31 N8 -177.2(6) .
N7 C30 C31 C28 177.6(6) .
C23 C30 C31 C28 0.5(11) .
C29 C28 C31 C30 -1.3(10) .
C27 C28 C31 C30 -177.9(7) .
C29 C28 C31 N8 175.8(7) .
C27 C28 C31 N8 -0.8(12) .
N8 C32 C33 C34 147.9(8) .
N7 C32 C33 C34 -26.7(10) .
N8 C32 C33 C38 -34.9(12) .
N7 C32 C33 C38 150.5(7) .
C32 C33 C34 C35 176.4(7) .
C38 C33 C34 C35 -0.9(12) .
C33 C34 C35 C36 0.2(14) .
C34 C35 C36 C37 1.7(15) .
C35 C36 C37 C38 -2.9(15) .
C36 C37 C38 C33 2.1(12) .
C36 C37 C38 S2 -172.9(7) .
C34 C33 C38 C37 -0.2(10) .
C32 C33 C38 C37 -177.4(7) .
C34 C33 C38 S2 174.5(6) .
C32 C33 C38 S2 -2.7(10) .
C2 C1 N1 C5 -0.8(10) .
C2 C1 N1 Cu1 177.8(5) .
C4 C5 N1 C1 -1.1(9) .
C10 C5 N1 C1 -179.7(6) .
C4 C5 N1 Cu1 -179.9(5) .
C10 C5 N1 Cu1 1.5(7) .
C7 C6 N2 C10 -0.5(10) .
C7 C6 N2 Cu1 178.0(5) .
C9 C10 N2 C6 -0.6(9) .
C5 C10 N2 C6 176.3(6) .
C9 C10 N2 Cu1 -179.3(5) .
C5 C10 N2 Cu1 -2.4(7) .
N4 C13 N3 C11 0.9(8) .
C14 C13 N3 C11 177.0(6) .
C12 C11 N3 C13 0.1(8) .
C4 C11 N3 C13 179.8(7) .
N3 C13 N4 C12 -1.5(8) .
C14 C13 N4 C12 -177.8(6) .
C11 C12 N4 C13 1.6(7) .
C9 C12 N4 C13 175.4(7) .
C21 C20 N5 C24 0.9(11) .
C21 C20 N5 Cu2 179.2(6) .
C23 C24 N5 C20 1.9(10) .
C29 C24 N5 C20 178.0(6) .
C23 C24 N5 Cu2 -176.6(5) .
C29 C24 N5 Cu2 -0.5(7) .
C26 C25 N6 C29 -2.4(11) .
C26 C25 N6 Cu2 -175.5(5) .
C28 C29 N6 C25 3.6(10) .
C24 C29 N6 C25 -177.9(6) .
C28 C29 N6 Cu2 177.6(5) .
C24 C29 N6 Cu2 -3.8(7) .
N8 C32 N7 C30 1.1(8) .
C33 C32 N7 C30 176.7(6) .
C31 C30 N7 C32 -0.6(8) .
C23 C30 N7 C32 176.1(7) .
N7 C32 N8 C31 -1.2(8) .
C33 C32 N8 C31 -176.4(7) .
C30 C31 N8 C32 0.8(8) .
C28 C31 N8 C32 -176.7(7) .
C16 C15 S1 O2 -119.9(6) .
C14 C15 S1 O2 60.5(7) .
C16 C15 S1 O3 119.4(6) .
C14 C15 S1 O3 -60.2(6) .
C16 C15 S1 O1 1.6(7) .
C14 C15 S1 O1 -177.9(6) .
Cu1 O4 S2 O6 -37.7(6) 1_545
Cu1 O4 S2 O5 -168.9(4) 1_545
Cu1 O4 S2 C38 78.5(5) 1_545
C37 C38 S2 O6 -6.6(7) .
C33 C38 S2 O6 178.6(6) .
C37 C38 S2 O5 117.4(6) .
C33 C38 S2 O5 -57.3(6) .
C37 C38 S2 O4 -125.6(6) .
C33 C38 S2 O4 59.7(6) .
