#------------------------------------------------------------------------------
#$Date: 2021-04-14 10:45:17 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561721.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_1561721
loop_
_publ_author_name
'Lago, Ana Belén'
'Carballo, Rosa'
'Lezama, Luis'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 External anion effect on the synthesis of new MOFs based on formate and a
 twisted divergent ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               151
_journal_paper_doi               10.1016/j.jssc.2015.08.022
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'C40 H61 Cl Cu3 N6 O21 S6'
_chemical_formula_weight         1380.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                100.9032(9)
_cell_angle_beta                 91.3590(10)
_cell_angle_gamma                104.3307(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3350(4)
_cell_length_b                   13.3823(5)
_cell_length_c                   22.6623(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2973.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44227
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_min         1.991
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.434
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0668
_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)+(0.0820P)²+14.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9324
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-231-145.cif
_cod_data_source_block           compound1
_cod_database_code               1561721
_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   0.244
_shelx_estimated_absorpt_t_max   0.415
_shelxl_version_number           2013-3
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.5000 0.0000 0.5000 0.0257(2) Uani 1 2 d S . P . .
Cu2 Cu 1.04941(7) 0.54785(6) 0.27955(4) 0.0405(2) Uani 1 1 d . . . . .
Cu3 Cu 0.41825(10) 1.06113(12) 0.04813(4) 0.0717(4) Uani 1 1 d . . . . .
Cu4 Cu 2.0000 0.0000 0.5000 0.0304(2) Uani 1 2 d S . P . .
S1 S 0.66134(11) 0.92606(8) 0.28119(5) 0.0256(2) Uani 1 1 d . . . . .
S2 S 0.50045(11) 0.69706(9) 0.24388(6) 0.0330(3) Uani 1 1 d . . . . .
S11 S 1.60407(11) 0.41311(8) 0.32361(5) 0.0295(3) Uani 1 1 d . . . . .
S12 S 1.45973(11) 0.19175(8) 0.25743(5) 0.0286(2) Uani 1 1 d . . . . .
S21 S -0.05894(12) 0.95000(10) -0.21898(5) 0.0352(3) Uani 1 1 d . . . . .
S22 S 0.07014(14) 1.18146(11) -0.16011(5) 0.0398(3) Uani 1 1 d . . . . .
Cl1 Cl 1.38324(11) -0.20533(8) 0.43846(5) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.5021(5) 1.0225(5) 0.1179(2) 0.0497(13) Uani 1 1 d . . . . .
N2 N 0.8802(4) 0.5919(3) 0.2694(2) 0.0352(9) Uani 1 1 d . . . . .
N11 N 1.2178(4) 0.5048(3) 0.28994(18) 0.0305(8) Uani 1 1 d . . . . .
N12 N 1.5008(4) 0.0520(3) 0.42229(16) 0.0244(7) Uani 1 1 d . . . . .
N21 N 0.3134(6) 1.0975(6) -0.0168(2) 0.0717(19) Uani 1 1 d . . . . .
N22 N -0.0119(4) 0.9855(3) -0.41327(17) 0.0326(9) Uani 1 1 d . . . . .
C1 C 0.4248(5) 0.9484(5) 0.1424(2) 0.0411(13) Uani 1 1 d . . . . .
H1 H 0.3359 0.9173 0.1251 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4664(5) 0.9145(4) 0.1914(2) 0.0301(10) Uani 1 1 d . . . . .
H2 H 0.4073 0.8610 0.2071 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5956(4) 0.9591(4) 0.21770(19) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.6778(5) 1.0370(4) 0.1924(2) 0.0332(10) Uani 1 1 d . . . . .
H4 H 0.7671 1.0693 0.2088 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6278(5) 1.0665(5) 0.1434(2) 0.0473(14) Uani 1 1 d . . . . .
H5 H 0.6841 1.1202 0.1269 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5261(5) 0.8212(4) 0.2958(2) 0.0283(9) Uani 1 1 d . . . . .
H6A H 0.5435 0.8101 0.3369 0.034 Uiso 1 1 calc R U . . .
H6B H 0.4423 0.8442 0.2953 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6491(4) 0.6607(3) 0.2562(2) 0.0298(10) Uani 1 1 d . . . . .
C8 C 0.7316(5) 0.6941(4) 0.3097(2) 0.0336(10) Uani 1 1 d . . . . .
H8 H 0.7101 0.7414 0.3425 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8443(5) 0.6578(4) 0.3144(3) 0.0357(11) Uani 1 1 d . . . . .
H9 H 0.8990 0.6805 0.3512 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8006(5) 0.5585(4) 0.2188(2) 0.0385(12) Uani 1 1 d . . . . .
H10 H 0.8244 0.5109 0.1868 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6848(5) 0.5901(4) 0.2106(2) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.6302 0.5636 0.1739 0.043 Uiso 1 1 calc R U . . .
C12 C 1.2900(5) 0.5350(4) 0.3433(2) 0.0355(11) Uani 1 1 d . . . . .
H12 H 1.2580 0.5765 0.3756 0.043 Uiso 1 1 calc R U . . .
C13 C 1.4073(5) 0.5088(4) 0.3533(2) 0.0337(10) Uani 1 1 d . . . . .
H13 H 1.4555 0.5330 0.3917 0.040 Uiso 1 1 calc R U . . .
C14 C 1.4557(4) 0.4469(3) 0.3074(2) 0.0268(9) Uani 1 1 d . . . . .
C15 C 1.3827(5) 0.4176(3) 0.2519(2) 0.0297(10) Uani 1 1 d . . . . .
H15 H 1.4130 0.3768 0.2186 0.036 Uiso 1 1 calc R U . . .
C16 C 1.2669(5) 0.4480(3) 0.2454(2) 0.0296(10) Uani 1 1 d . . . . .
H16 H 1.2187 0.4274 0.2069 0.036 Uiso 1 1 calc R U . . .
C17 C 1.6011(5) 0.3039(3) 0.2624(2) 0.0286(9) Uani 1 1 d . . . . .
H17A H 1.6021 0.3290 0.2240 0.034 Uiso 1 1 calc R U . . .
H17B H 1.6841 0.2808 0.2670 0.034 Uiso 1 1 calc R U . . .
C18 C 1.4862(4) 0.1419(3) 0.32136(19) 0.0234(9) Uani 1 1 d . . . . .
C19 C 1.6013(4) 0.1730(3) 0.3606(2) 0.0262(9) Uani 1 1 d . . . . .
H19 H 1.6766 0.2257 0.3537 0.031 Uiso 1 1 calc R U . . .
C20 C 1.6042(4) 0.1261(3) 0.4095(2) 0.0256(9) Uani 1 1 d . . . . .
H20 H 1.6835 0.1474 0.4357 0.031 Uiso 1 1 calc R U . . .
C21 C 1.3912(4) 0.0201(3) 0.38323(19) 0.0257(9) Uani 1 1 d . . . . .
H21 H 1.3182 -0.0339 0.3907 0.031 Uiso 1 1 calc R U . . .
C22 C 1.3806(4) 0.0621(3) 0.33326(19) 0.0246(9) Uani 1 1 d . . . . .
H22 H 1.3017 0.0371 0.3068 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1873(6) 1.0415(6) -0.0320(3) 0.0594(18) Uani 1 1 d . . . . .
H23 H 0.1516 0.9851 -0.0124 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1063(6) 1.0619(5) -0.0751(2) 0.0486(15) Uani 1 1 d . . . . .
H24 H 0.0165 1.0207 -0.0845 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1585(6) 1.1443(5) -0.1048(2) 0.0436(13) Uani 1 1 d . . . . .
C26 C 0.2898(6) 1.2030(6) -0.0889(3) 0.0545(16) Uani 1 1 d . . . . .
H26 H 0.3286 1.2596 -0.1079 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3628(7) 1.1775(7) -0.0447(3) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.4521 1.2184 -0.0335 0.084 Uiso 1 1 calc R U . . .
C28 C -0.0792(5) 1.0741(4) -0.1780(2) 0.0374(11) Uani 1 1 d . . . . .
H28A H -0.1445 1.0964 -0.2018 0.045 Uiso 1 1 calc R U . . .
H28B H -0.1189 1.0622 -0.1398 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0330(4) 0.9719(4) -0.2922(2) 0.0298(10) Uani 1 1 d . . . . .
C30 C -0.0282(4) 1.0654(4) -0.3109(2) 0.0273(9) Uani 1 1 d . . . . .
H30 H -0.0321 1.1265 -0.2825 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0177(4) 1.0688(4) -0.3711(2) 0.0269(9) Uani 1 1 d . . . . .
H31 H -0.0145 1.1335 -0.3832 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0121(7) 0.8968(4) -0.3942(3) 0.0500(15) Uani 1 1 d . . . . .
H32 H -0.0046 0.8375 -0.4232 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0223(6) 0.8864(4) -0.3355(2) 0.0455(13) Uani 1 1 d . . . . .
H33 H -0.0220 0.8214 -0.3245 0.055 Uiso 1 1 calc R U . . .
C40 C 1.1585(5) 0.6669(4) 0.1889(2) 0.0343(11) Uani 1 1 d . . . . .
H40 H 1.1742 0.6710 0.1482 0.041 Uiso 1 1 calc R U . . .
C41 C 0.9368(5) 0.4046(4) 0.3546(3) 0.0404(12) Uani 1 1 d . . . . .
H41 H 0.9145 0.3882 0.3927 0.048 Uiso 1 1 calc R U . . .
C42 C 1.7166(5) -0.1004(4) 0.4754(2) 0.0279(10) Uani 1 1 d . . . . .
H42 H 1.6456 -0.1619 0.4625 0.034 Uiso 1 1 calc R U . . .
C43 C 0.7092(6) 1.1645(5) -0.0013(3) 0.0494(14) Uani 1 1 d . . . . .
H43 H 0.7132 1.2308 0.0237 0.059 Uiso 1 1 calc R U . . .
O1 O 1.6851(3) -0.0159(2) 0.49057(14) 0.0287(7) Uani 1 1 d . . . . .
O2 O 1.8321(3) -0.1121(3) 0.47559(16) 0.0354(8) Uani 1 1 d . . . . .
O1W O 1.1459(3) 0.7215(2) 0.33833(15) 0.0323(7) Uani 1 1 d . . . . .
O2W O 2.0910(3) -0.1530(3) 0.48114(15) 0.0371(8) Uani 1 1 d . . . . .
O11 O 0.9880(3) 0.5004(3) 0.35396(17) 0.0383(8) Uani 1 1 d . . . . .
O12 O 0.9129(5) 0.3307(4) 0.3116(3) 0.0764(16) Uani 1 1 d . . . . .
O21 O 1.0982(3) 0.5779(3) 0.19825(16) 0.0348(7) Uani 1 1 d . . . . .
O22 O 1.1999(3) 0.7500(3) 0.22676(16) 0.0370(8) Uani 1 1 d . . . . .
O23 O 0.6081(4) 1.0899(4) 0.00134(17) 0.0501(10) Uani 1 1 d . . . . .
O24 O 0.8030(4) 1.1592(3) -0.03344(17) 0.0471(9) Uani 1 1 d . . . . .
O5W O 0.9162(11) 0.3473(10) 0.1991(6) 0.207(6) Uani 1 1 d . . . . .
O25 O 0.4255(7) 1.1786(10) 0.0882(5) 0.195(6) Uani 1 1 d . . . . .
O26 O 0.2179(8) 1.1163(4) 0.1061(2) 0.0557(13) Uani 0.658(5) 1 d . . P A 1
C44 C 0.2914(12) 1.1880(7) 0.1134(3) 0.0557(13) Uani 0.658(5) 1 d . . P A 1
H44 H 0.2765 1.2526 0.1337 0.067 Uiso 0.658(5) 1 calc R U P A 1
O26' O 0.6492(15) 1.3536(8) 0.1235(4) 0.0557(13) Uani 0.342(5) 1 d . . P A 2
C44' C 0.522(2) 1.2794(13) 0.1066(6) 0.0557(13) Uani 0.342(5) 1 d . . P A 2
H44' H 0.4648 1.3255 0.1089 0.067 Uiso 0.342(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 Cu1 O1 180.0 . 2_856
O1 Cu1 N12 89.34(13) . 2_856
O1 Cu1 N12 90.66(13) 2_856 2_856
O1 Cu1 N12 90.66(13) . .
O1 Cu1 N12 89.34(13) 2_856 .
N12 Cu1 N12 180.0 2_856 .
O11 Cu2 N11 90.17(15) . .
O11 Cu2 N2 89.75(16) . .
N11 Cu2 N2 179.7(2) . .
O11 Cu2 O21 172.65(15) . .
N11 Cu2 O21 90.51(15) . .
N2 Cu2 O21 89.61(15) . .
O11 Cu2 O1W 89.30(13) . .
N11 Cu2 O1W 92.00(14) . .
N2 Cu2 O1W 87.69(15) . .
O21 Cu2 O1W 97.98(13) . .
O25 Cu3 N1 90.7(2) . .
O25 Cu3 N21 87.6(3) . .
N1 Cu3 N21 173.0(2) . .
O25 Cu3 O23 175.1(3) . 2_675
N1 Cu3 O23 90.5(2) . 2_675
N21 Cu3 O23 90.6(2) . 2_675
O25 Cu3 O23 102.2(3) . .
N1 Cu3 O23 93.55(16) . .
N21 Cu3 O23 93.40(18) . .
O23 Cu3 O23 82.47(16) 2_675 .
O2 Cu4 O2 180.0 . 2_956
O2 Cu4 N22 88.63(16) . 2_765
O2 Cu4 N22 91.37(16) 2_956 2_765
O2 Cu4 N22 91.37(16) . 1_746
O2 Cu4 N22 88.63(16) 2_956 1_746
N22 Cu4 N22 180.0 2_765 1_746
O2 Cu4 O2W 99.63(12) . 2_956
O2 Cu4 O2W 80.37(12) 2_956 2_956
N22 Cu4 O2W 88.55(14) 2_765 2_956
N22 Cu4 O2W 91.45(14) 1_746 2_956
O2 Cu4 O2W 80.37(12) . .
O2 Cu4 O2W 99.63(12) 2_956 .
N22 Cu4 O2W 91.45(14) 2_765 .
N22 Cu4 O2W 88.55(14) 1_746 .
O2W Cu4 O2W 180.0 2_956 .
C3 S1 C6 102.5(2) . .
C7 S2 C6 102.7(2) . .
C14 S11 C17 102.6(2) . .
C18 S12 C17 103.7(2) . .
C29 S21 C28 103.7(2) . .
C25 S22 C28 103.0(3) . .
C1 N1 C5 117.3(4) . .
C1 N1 Cu3 116.4(4) . .
C5 N1 Cu3 126.3(4) . .
C10 N2 C9 117.9(4) . .
C10 N2 Cu2 122.2(3) . .
C9 N2 Cu2 119.9(4) . .
C16 N11 C12 116.7(4) . .
C16 N11 Cu2 123.1(3) . .
C12 N11 Cu2 120.2(3) . .
C20 N12 C21 117.2(4) . .
C20 N12 Cu1 122.1(3) . .
C21 N12 Cu1 120.5(3) . .
C23 N21 C27 118.1(5) . .
C23 N21 Cu3 118.6(5) . .
C27 N21 Cu3 123.3(5) . .
C32 N22 C31 116.7(4) . .
C32 N22 Cu4 123.8(3) . 1_364
C31 N22 Cu4 119.5(3) . 1_364
N1 C1 C2 123.6(5) . .
C1 C2 C3 119.3(5) . .
C2 C3 C4 117.6(4) . .
C2 C3 S1 124.5(4) . .
C4 C3 S1 117.9(4) . .
C5 C4 C3 119.2(5) . .
N1 C5 C4 123.0(5) . .
S2 C6 S1 115.5(2) . .
C11 C7 C8 117.4(4) . .
C11 C7 S2 117.7(4) . .
C8 C7 S2 124.9(4) . .
C9 C8 C7 119.4(5) . .
N2 C9 C8 122.9(5) . .
N2 C10 C11 122.9(5) . .
C10 C11 C7 119.5(5) . .
N11 C12 C13 123.2(4) . .
C12 C13 C14 119.9(5) . .
C13 C14 C15 117.0(4) . .
C13 C14 S11 117.8(4) . .
C15 C14 S11 125.2(4) . .
C16 C15 C14 119.5(4) . .
N11 C16 C15 123.7(4) . .
S12 C17 S11 115.1(2) . .
C19 C18 C22 117.6(4) . .
C19 C18 S12 126.7(3) . .
C22 C18 S12 115.7(3) . .
C20 C19 C18 118.9(4) . .
N12 C20 C19 123.6(4) . .
N12 C21 C22 122.9(4) . .
C21 C22 C18 119.8(4) . .
N21 C23 C24 122.9(6) . .
C23 C24 C25 118.9(6) . .
C26 C25 C24 118.2(5) . .
C26 C25 S22 116.7(5) . .
C24 C25 S22 125.0(5) . .
C27 C26 C25 118.7(6) . .
N21 C27 C26 123.1(7) . .
S22 C28 S21 116.7(3) . .
C30 C29 C33 117.5(4) . .
C30 C29 S21 125.7(4) . .
C33 C29 S21 116.8(4) . .
C31 C30 C29 119.3(4) . .
N22 C31 C30 123.3(4) . .
N22 C32 C33 123.9(5) . .
C32 C33 C29 119.3(5) . .
O22 C40 O21 127.5(5) . .
O12 C41 O11 127.2(6) . .
O2 C42 O1 126.2(4) . .
O24 C43 O23 126.1(6) . .
C42 O1 Cu1 125.9(3) . .
C42 O2 Cu4 126.5(3) . .
C41 O11 Cu2 122.0(4) . .
C40 O21 Cu2 124.5(3) . .
C43 O23 Cu3 123.1(4) . 2_675
C43 O23 Cu3 139.4(4) . .
Cu3 O23 Cu3 97.53(16) 2_675 .
C44' O25 Cu3 138.6(12) . .
C44 O25 Cu3 113.0(5) . .
O26 C44 O25 113.6(10) . .
O26' C44' O25 158.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.989(3) .
Cu1 O1 1.989(3) 2_856
Cu1 N12 2.011(4) 2_856
Cu1 N12 2.011(4) .
Cu2 O11 1.976(3) .
Cu2 N11 1.986(4) .
Cu2 N2 2.001(4) .
Cu2 O21 2.008(3) .
Cu2 O1W 2.406(3) .
Cu3 O25 1.643(15) .
Cu3 N1 1.996(4) .
Cu3 N21 2.008(5) .
Cu3 O23 2.067(5) 2_675
Cu3 O23 2.236(4) .
Cu4 O2 1.980(3) .
Cu4 O2 1.980(3) 2_956
Cu4 N22 2.015(4) 2_765
Cu4 N22 2.015(4) 1_746
Cu4 O2W 2.429(3) 2_956
Cu4 O2W 2.429(3) .
S1 C3 1.752(4) .
S1 C6 1.805(5) .
S2 C7 1.754(4) .
S2 C6 1.801(5) .
S11 C14 1.752(4) .
S11 C17 1.808(5) .
S12 C18 1.748(4) .
S12 C17 1.801(5) .
S21 C29 1.754(4) .
S21 C28 1.807(5) .
S22 C25 1.749(5) .
S22 C28 1.806(6) .
N1 C1 1.329(8) .
N1 C5 1.351(8) .
N2 C10 1.332(7) .
N2 C9 1.339(7) .
N11 C16 1.335(6) .
N11 C12 1.343(7) .
N12 C20 1.345(6) .
N12 C21 1.349(6) .
N21 C23 1.333(9) .
N21 C27 1.343(10) .
N22 C32 1.338(7) .
N22 C31 1.338(6) .
N22 Cu4 2.015(4) 1_364
C1 C2 1.375(7) .
C2 C3 1.389(7) .
C3 C4 1.395(7) .
C4 C5 1.376(7) .
C7 C11 1.385(7) .
C7 C8 1.397(7) .
C8 C9 1.378(7) .
C10 C11 1.384(7) .
C12 C13 1.368(7) .
C13 C14 1.386(7) .
C14 C15 1.389(7) .
C15 C16 1.370(7) .
C18 C19 1.395(6) .
C18 C22 1.396(6) .
C19 C20 1.376(6) .
C21 C22 1.370(6) .
C23 C24 1.379(7) .
C24 C25 1.403(8) .
C25 C26 1.389(9) .
C26 C27 1.382(8) .
C29 C30 1.385(7) .
C29 C33 1.388(7) .
C30 C31 1.380(6) .
C32 C33 1.368(8) .
C40 O22 1.241(6) .
C40 O21 1.260(6) .
C41 O12 1.221(7) .
C41 O11 1.263(6) .
C42 O2 1.241(6) .
C42 O1 1.242(5) .
C43 O24 1.234(7) .
C43 O23 1.265(7) .
O23 Cu3 2.067(5) 2_675
O25 C44' 1.446(19) .
O25 C44 1.536(16) .
O26 C44 1.047(11) .
O26' C44' 1.43(2) .
