#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031858.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_7031858
loop_
_publ_author_name
'Barros, Wdeson P.'
'da Silva, Beatriz C.'
'Reis, Natália V'
'Pereira, Cynthia L. M.'
'Doriguetto, Antônio C'
'Cano, Joan'
'Pirota, Kleber R.'
'Pedroso, Emerson F.'
'Julve, Miguel'
'Stumpf, Humberto O.'
_publ_section_title
;
 Discrete trinuclear copper(ii) compounds as building blocks: the
 influence of the peripheral substituents on the magnetic coupling in
 oxamato-bridged complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14586
_journal_page_last               14595
_journal_paper_doi               10.1039/c4dt01180e
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'Synthetic Product'
_chemical_formula_sum            'C30 H50 Cl2 Cu1.5 N3 O8 S2'
_chemical_formula_weight         811.06
_chemical_name_common            (nBu4N)2[Cu{Cu(Cl2opba)}2](dmso)4
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-02-25T10:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.975(2)
_cell_angle_beta                 76.087(2)
_cell_angle_gamma                69.626(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0700(2)
_cell_length_b                   12.8470(3)
_cell_length_c                   15.5580(4)
_cell_measurement_reflns_used    29232
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1828.87(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997); Mercury (Bruno et al. 2002)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999); enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0717569
_diffrn_orient_matrix_UB_12      -0.045304
_diffrn_orient_matrix_UB_13      -0.0532216
_diffrn_orient_matrix_UB_21      -0.0233436
_diffrn_orient_matrix_UB_22      -0.0671046
_diffrn_orient_matrix_UB_23      0.0223532
_diffrn_orient_matrix_UB_31      -0.0789667
_diffrn_orient_matrix_UB_32      0.0189387
_diffrn_orient_matrix_UB_33      -0.0326347
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             849
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0026(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6812
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01180e2.cif
_cod_data_source_block           cynthia
_cod_depositor_comments
'Adding full bibliography for 7031857--7031858.cif.'
_cod_original_formula_sum        'C30 H50 Cl2 Cu1.50 N3 O8 S2'
_cod_database_code               7031858
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_calc_flag
C1 C 0.4355(3) 0.8302(2) 0.37114(16) 0.0278(5) Uani 1 d
C2 C 0.5757(3) 0.72326(19) 0.35592(15) 0.0238(5) Uani 1 d
C3 C 0.8264(2) 0.66728(19) 0.26477(15) 0.0224(4) Uani 1 d
C4 C 0.9137(2) 0.70916(18) 0.19726(15) 0.0220(4) Uani 1 d
C5 C 1.0577(2) 0.64294(18) 0.15710(15) 0.0227(4) Uani 1 d
H5 H 1.1157 0.6703 0.111 0.027 Uiso 1 calc
C6 C 1.1144(2) 0.53660(19) 0.18585(16) 0.0244(5) Uani 1 d
C7 C 1.0295(3) 0.49591(19) 0.25313(16) 0.0250(5) Uani 1 d
C8 C 0.8865(3) 0.56073(19) 0.29302(16) 0.0253(5) Uani 1 d
H8 H 0.8298 0.5326 0.3393 0.03 Uiso 1 calc
C9 C 0.7731(2) 1.00276(19) 0.13218(15) 0.0230(5) Uani 1 d
C10 C 0.8886(2) 0.88459(19) 0.12422(15) 0.0223(4) Uani 1 d
C11 C 0.3863(3) 0.7840(3) 0.03368(19) 0.0410(6) Uani 1 d
H11A H 0.4039 0.8376 -0.0099 0.062 Uiso 1 calc
H11B H 0.2886 0.7815 0.0386 0.062 Uiso 1 calc
H11C H 0.4596 0.7101 0.0145 0.062 Uiso 1 calc
C12 C 0.3765(4) 0.7073(3) 0.1964(2) 0.0471(7) Uani 1 d
H12A H 0.3884 0.7117 0.2567 0.071 Uiso 1 calc
H12B H 0.4502 0.6392 0.1649 0.071 Uiso 1 calc
H12C H 0.2787 0.7063 0.1991 0.071 Uiso 1 calc
C13 C 1.1603(3) 1.2491(2) 0.04552(18) 0.0348(6) Uani 1 d
H13A H 1.0773 1.2716 0.018 0.052 Uiso 1 calc
H13B H 1.2514 1.2186 -0.0004 0.052 Uiso 1 calc
H13C H 1.1612 1.3139 0.0765 0.052 Uiso 1 calc
C14 C 1.3158(3) 1.1138(2) 0.1511(2) 0.0431(7) Uani 1 d
H14A H 1.3208 1.0631 0.1998 0.065 Uiso 1 calc
H14B H 1.3251 1.1826 0.1697 0.065 Uiso 1 calc
H14C H 1.3953 1.0784 0.0993 0.065 Uiso 1 calc
C15 C 0.8139(3) 0.4964(2) 0.08372(17) 0.0352(6) Uani 1 d
H15A H 0.8406 0.4968 0.0189 0.053 Uiso 1 calc
H15B H 0.9025 0.4735 0.1059 0.053 Uiso 1 calc
H15C H 0.7503 0.5713 0.1084 0.053 Uiso 1 calc
C16 C 0.7332(3) 0.4150(2) 0.11171(16) 0.0302(5) Uani 1 d
H16A H 0.7926 0.3417 0.0806 0.036 Uiso 1 calc
H16B H 0.6395 0.4421 0.0938 0.036 Uiso 1 calc
C17 C 0.7028(3) 0.4014(2) 0.21202(15) 0.0262(5) Uani 1 d
H17A H 0.7961 0.3664 0.2295 0.031 Uiso 1 calc
H17B H 0.6517 0.4753 0.2437 0.031 Uiso 1 calc
C18 C 0.6089(2) 0.32945(19) 0.23737(15) 0.0236(5) Uani 1 d
H18A H 0.517 0.3657 0.2185 0.028 Uiso 1 calc
H18B H 0.6606 0.2572 0.2032 0.028 Uiso 1 calc
C19 C 0.4767(2) 0.23437(19) 0.34144(15) 0.0243(5) Uani 1 d
H19A H 0.3927 0.2737 0.3158 0.029 Uiso 1 calc
H19B H 0.5354 0.1649 0.3046 0.029 Uiso 1 calc
C20 C 0.4183(3) 0.2036(2) 0.43430(16) 0.0288(5) Uani 1 d
H20A H 0.3727 0.2713 0.4745 0.035 Uiso 1 calc
H20B H 0.4998 0.1516 0.4566 0.035 Uiso 1 calc
C21 C 0.3060(3) 0.1495(2) 0.43413(18) 0.0342(6) Uani 1 d
H21A H 0.2208 0.2043 0.4169 0.041 Uiso 1 calc
H21B H 0.3492 0.0866 0.3892 0.041 Uiso 1 calc
C22 C 0.2545(3) 0.1072(2) 0.52362(19) 0.0415(7) Uani 1 d
H22A H 0.1874 0.0689 0.5191 0.062 Uiso 1 calc
H22B H 0.204 0.17 0.5674 0.062 Uiso 1 calc
H22C H 0.3388 0.0553 0.5422 0.062 Uiso 1 calc
C23 C 1.0417(3) -0.0238(2) 0.3156(2) 0.0402(6) Uani 1 d
H23A H 1.1282 -0.05 0.3398 0.06 Uiso 1 calc
H23B H 1.0719 -0.0188 0.2513 0.06 Uiso 1 calc
H23C H 0.9891 -0.0761 0.3284 0.06 Uiso 1 calc
C24 C 0.9418(3) 0.0908(2) 0.35805(18) 0.0324(5) Uani 1 d
H24A H 0.9114 0.0854 0.423 0.039 Uiso 1 calc
H24B H 0.9965 0.1428 0.347 0.039 Uiso 1 calc
C25 C 0.8063(3) 0.1368(2) 0.32128(16) 0.0273(5) Uani 1 d
H25A H 0.8358 0.1465 0.2569 0.033 Uiso 1 calc
H25B H 0.7537 0.0835 0.3297 0.033 Uiso 1 calc
C26 C 0.7059(2) 0.24796(19) 0.36844(15) 0.0244(5) Uani 1 d
H26A H 0.7627 0.2981 0.3633 0.029 Uiso 1 calc
H26B H 0.6746 0.236 0.4322 0.029 Uiso 1 calc
C27 C 0.4870(2) 0.41402(18) 0.39193(15) 0.0235(5) Uani 1 d
H27A H 0.4746 0.3954 0.455 0.028 Uiso 1 calc
H27B H 0.5479 0.4615 0.3811 0.028 Uiso 1 calc
C28 C 0.3381(3) 0.4813(2) 0.37721(17) 0.0294(5) Uani 1 d
H28A H 0.2783 0.4333 0.3823 0.035 Uiso 1 calc
H28B H 0.3493 0.5094 0.3168 0.035 Uiso 1 calc
C29 C 0.2611(3) 0.5791(2) 0.44577(17) 0.0306(5) Uani 1 d
H29A H 0.2524 0.5504 0.506 0.037 Uiso 1 calc
H29B H 0.3213 0.6268 0.44 0.037 Uiso 1 calc
C30 C 0.1095(3) 0.6491(3) 0.4351(2) 0.0454(7) Uani 1 d
H30A H 0.0632 0.7087 0.4819 0.068 Uiso 1 calc
H30B H 0.0499 0.6021 0.4397 0.068 Uiso 1 calc
H30C H 0.1179 0.6817 0.377 0.068 Uiso 1 calc
O1 O 0.57729(19) 0.63761(14) 0.39507(11) 0.0295(4) Uani 1 d
O2 O 0.32864(19) 0.83234(16) 0.42784(11) 0.0328(4) Uani 1 d
O3 O 0.44436(18) 0.91022(14) 0.31923(11) 0.0295(4) Uani 1 d
O4 O 0.64781(18) 1.01977(13) 0.18219(11) 0.0257(3) Uani 1 d
O5 O 1.01151(17) 0.86683(13) 0.07052(11) 0.0248(3) Uani 1 d
O6 O 0.81603(18) 1.07433(13) 0.09009(11) 0.0256(3) Uani 1 d
O7 O 0.55594(19) 0.81480(17) 0.12637(12) 0.0358(4) Uani 1 d
O8 O 1.1595(2) 1.04520(15) 0.06923(13) 0.0353(4) Uani 1 d
N1 N 0.6848(2) 0.74076(17) 0.29680(13) 0.0261(4) Uani 1 d
N2 N 0.8408(2) 0.81844(16) 0.17776(13) 0.0237(4) Uani 1 d
N3 N 0.5699(2) 0.30656(16) 0.33459(12) 0.0226(4) Uani 1 d
Cl1 Cl 1.29344(6) 0.45575(5) 0.13533(4) 0.02869(14) Uani 1 d
Cl2 Cl 1.09659(7) 0.36271(5) 0.28900(4) 0.03096(14) Uani 1 d
Cu1 Cu 0.63502(3) 0.87691(2) 0.23799(2) 0.02407(10) Uani 1 d
Cu2 Cu 1 1 0 0.02354(11) Uani 1 d
S1 S 0.39882(7) 0.82535(5) 0.13904(4) 0.03099(15) Uani 1 d
S2 S 1.14381(7) 1.14562(5) 0.12303(4) 0.02896(14) Uani 1 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 0 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.083
0 -1 0 0.105
0 1 0 0.131
1 0 1 0.086
0 0 -1 0.117
0 0 1 0.202
-1 0 -1 0.1
1 1 0 0.124
-1 -1 0 0.184
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
O2 C1 O3 125.2(2) . .
O2 C1 C2 119.1(2) . .
O3 C1 C2 115.7(2) . .
O1 C2 N1 127.9(2) . .
O1 C2 C1 122.1(2) . .
N1 C2 C1 110.0(2) . .
N1 C3 C8 126.3(2) . .
N1 C3 C4 114.2(2) . .
C8 C3 C4 119.5(2) . .
N2 C4 C5 126.3(2) . .
N2 C4 C3 113.3(2) . .
C5 C4 C3 120.5(2) . .
C6 C5 C4 118.9(2) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 120.8(2) . .
C5 C6 Cl1 118.19(18) . .
C7 C6 Cl1 121.04(18) . .
C8 C7 C6 120.8(2) . .
C8 C7 Cl2 117.52(19) . .
C6 C7 Cl2 121.70(18) . .
C7 C8 C3 119.6(2) . .
C7 C8 H8 120.2 . .
C3 C8 H8 120.2 . .
O6 C9 O4 125.9(2) . .
O6 C9 C10 115.6(2) . .
O4 C9 C10 118.4(2) . .
O5 C10 N2 130.3(2) . .
O5 C10 C9 118.0(2) . .
N2 C10 C9 111.7(2) . .
S1 C11 H11A 109.5 . .
S1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
S1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
S1 C12 H12A 109.5 . .
S1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
S2 C13 H13A 109.5 . .
S2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
S2 C14 H14A 109.5 . .
S2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C15 C16 C17 112.0(2) . .
C15 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
C17 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 109.73(19) . .
C18 C17 H17A 109.7 . .
C16 C17 H17A 109.7 . .
C18 C17 H17B 109.7 . .
C16 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N3 C18 C17 116.57(18) . .
N3 C18 H18A 108.2 . .
C17 C18 H18A 108.2 . .
N3 C18 H18B 108.2 . .
C17 C18 H18B 108.2 . .
H18A C18 H18B 107.3 . .
C20 C19 N3 115.78(18) . .
C20 C19 H19A 108.3 . .
N3 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
N3 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
C19 C20 C21 110.5(2) . .
C19 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C22 C21 C20 112.7(2) . .
C22 C21 H21A 109.1 . .
C20 C21 H21A 109.1 . .
C22 C21 H21B 109.1 . .
C20 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C23 111.7(2) . .
C25 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
C25 C24 H24B 109.3 . .
C23 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
C26 C25 C24 110.2(2) . .
C26 C25 H25A 109.6 . .
C24 C25 H25A 109.6 . .
C26 C25 H25B 109.6 . .
C24 C25 H25B 109.6 . .
H25A C25 H25B 108.1 . .
C25 C26 N3 115.78(18) . .
C25 C26 H26A 108.3 . .
N3 C26 H26A 108.3 . .
C25 C26 H26B 108.3 . .
N3 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
C28 C27 N3 115.87(18) . .
C28 C27 H27A 108.3 . .
N3 C27 H27A 108.3 . .
C28 C27 H27B 108.3 . .
N3 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
C27 C28 C29 110.09(19) . .
C27 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.2 . .
C30 C29 C28 112.6(2) . .
C30 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1 O3 Cu1 113.18(15) . .
C9 O4 Cu1 110.57(14) . .
C10 O5 Cu2 108.21(14) . .
C9 O6 Cu2 109.59(14) . .
S1 O7 Cu1 121.08(10) . .
S2 O8 Cu2 133.18(11) . .
C2 N1 C3 128.2(2) . .
C2 N1 Cu1 116.12(16) . .
C3 N1 Cu1 115.25(15) . .
C10 N2 C4 130.1(2) . .
C10 N2 Cu1 115.78(16) . .
C4 N2 Cu1 114.11(15) . .
C18 N3 C19 105.74(16) . .
C18 N3 C26 111.51(17) . .
C19 N3 C26 111.07(17) . .
C18 N3 C27 111.46(17) . .
C19 N3 C27 111.03(17) . .
C26 N3 C27 106.14(16) . .
N1 Cu1 O3 84.50(8) . .
N1 Cu1 N2 82.58(8) . .
O3 Cu1 N2 166.23(8) . .
N1 Cu1 O4 160.56(8) . .
O3 Cu1 O4 108.58(7) . .
N2 Cu1 O4 82.83(7) . .
N1 Cu1 O7 97.05(8) . .
O3 Cu1 O7 91.20(7) . .
N2 Cu1 O7 95.10(7) . .
O4 Cu1 O7 96.98(7) . .
O6 Cu2 O6 180 . 2_775
O6 Cu2 O5 94.88(6) . 2_775
O6 Cu2 O5 85.12(6) 2_775 2_775
O6 Cu2 O5 85.12(6) . .
O6 Cu2 O5 94.88(6) 2_775 .
O5 Cu2 O5 180 2_775 .
O6 Cu2 O8 97.66(7) . .
O6 Cu2 O8 82.34(7) 2_775 .
O5 Cu2 O8 88.20(6) 2_775 .
O5 Cu2 O8 91.80(6) . .
O6 Cu2 O8 82.34(7) . 2_775
O6 Cu2 O8 97.66(7) 2_775 2_775
O5 Cu2 O8 91.80(6) 2_775 2_775
O5 Cu2 O8 88.20(6) . 2_775
O8 Cu2 O8 180 . 2_775
O7 S1 C12 107.19(14) . .
O7 S1 C11 105.02(12) . .
C12 S1 C11 96.97(15) . .
O8 S2 C13 106.10(12) . .
O8 S2 C14 105.17(12) . .
C13 S2 C14 98.11(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.209(3) .
C1 O3 1.299(3) .
C1 C2 1.565(3) .
C2 O1 1.236(3) .
C2 N1 1.332(3) .
C3 N1 1.388(3) .
C3 C8 1.393(3) .
C3 C4 1.418(3) .
C4 N2 1.400(3) .
C4 C5 1.400(3) .
C5 C6 1.389(3) .
C5 H5 0.95 .
C6 C7 1.394(3) .
C6 Cl1 1.738(2) .
C7 C8 1.387(3) .
C7 Cl2 1.733(2) .
C8 H8 0.95 .
C9 O6 1.249(3) .
C9 O4 1.262(3) .
C9 C10 1.545(3) .
C10 O5 1.265(3) .
C10 N2 1.300(3) .
C11 S1 1.787(3) .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 S1 1.787(3) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 S2 1.787(3) .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 S2 1.793(3) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.528(4) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 C17 1.532(3) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.519(3) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 N3 1.514(3) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 C20 1.517(3) .
C19 N3 1.518(3) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 C21 1.520(3) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.516(4) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 C24 1.528(4) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 C25 1.526(3) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 C26 1.521(3) .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 N3 1.523(3) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 C28 1.516(3) .
C27 N3 1.525(3) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 C29 1.529(3) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 C30 1.523(4) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
O3 Cu1 1.9406(17) .
O4 Cu1 2.0339(16) .
O5 Cu2 1.9835(16) .
O6 Cu2 1.9806(16) .
O7 S1 1.5043(18) .
O7 Cu1 2.3436(18) .
O8 S2 1.5036(18) .
O8 Cu2 2.3668(17) .
N1 Cu1 1.909(2) .
N2 Cu1 1.941(2) .
Cu2 O6 1.9806(17) 2_775
Cu2 O5 1.9835(16) 2_775
Cu2 O8 2.3668(17) 2_775
