#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509771
loop_
_publ_author_name
'Liu, Yabing'
'Liao, Wuping'
'Bi, Yanfeng'
'Wang, Xiaofei'
'Zhang, Hongjie'
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_section_title
;
 Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5311
_journal_paper_doi               10.1021/cg900814b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'[Cu(C12H8N2)(C3N2H4)2]2 [Cu(C12H8N2)(C3N2H4)(H2O)2]2 [C42H28S6O24] [H2O]13.25'
_chemical_formula_sum            'C108 H118.5 Cu4 N20 O41.25 S6'
_chemical_formula_weight         2803.25
_chemical_name_common
'[Cu(C12H8N2)(C3N2H4)2]2 [Cu(C12H8N2)(C3N2H4)(H2O)2]2 [C42H28S6O24] [H2O]13.25'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                82.7620(10)
_cell_angle_beta                 82.3900(10)
_cell_angle_gamma                84.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8498(5)
_cell_length_b                   13.3198(5)
_cell_length_c                   17.2996(7)
_cell_measurement_temperature    187(2)
_cell_volume                     2902.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8687
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10165
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.9479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                8041
_reflns_number_total             10165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900814bsup1.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C108 H118.50 Cu4 N20 O41.25 S6'
_cod_database_code               4509771
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.41051(3) 0.46549(3) 0.79709(2) 0.02465(11) Uani 1 1 d .
Cu2 Cu 0.59017(3) 0.00767(3) 0.75929(2) 0.02522(11) Uani 1 1 d .
S1 S 0.46336(6) 0.26115(5) 0.68623(4) 0.02118(16) Uani 1 1 d .
S2 S 0.32726(6) 0.27051(5) 0.23113(4) 0.02287(17) Uani 1 1 d .
S3 S -0.12353(8) 0.21338(7) 0.07875(6) 0.0467(3) Uani 1 1 d .
N1 N 0.3700(2) 0.52585(18) 0.69078(14) 0.0284(6) Uani 1 1 d .
N2 N 0.2557(2) 0.43952(19) 0.81632(14) 0.0260(6) Uani 1 1 d .
N3 N 0.67859(19) 0.00328(17) 0.65446(14) 0.0215(5) Uani 1 1 d .
N4 N 0.49064(19) -0.06248(17) 0.70600(14) 0.0240(6) Uani 1 1 d .
N5 N 0.4417(2) 0.41470(18) 0.90421(14) 0.0265(6) Uani 1 1 d .
N6 N 0.4450(3) 0.3891(2) 1.03034(18) 0.0468(9) Uani 1 1 d .
N7 N 0.6999(2) 0.06673(19) 0.80579(14) 0.0275(6) Uani 1 1 d .
N8 N 0.8199(3) 0.0828(3) 0.8814(2) 0.0527(9) Uani 1 1 d .
N9 N 0.4932(2) 0.00857(19) 0.85806(14) 0.0279(6) Uani 1 1 d .
N10 N 0.3646(3) 0.0527(3) 0.94465(18) 0.0520(9) Uani 1 1 d D
C1 C 0.1573(2) 0.2081(2) 0.71161(16) 0.0214(6) Uani 1 1 d .
C2 C 0.2609(2) 0.2106(2) 0.72347(17) 0.0220(6) Uani 1 1 d .
H2A H 0.2850 0.1754 0.7698 0.026 Uiso 1 1 calc R
C3 C 0.3307(2) 0.2637(2) 0.66873(16) 0.0189(6) Uani 1 1 d .
C4 C 0.2971(2) 0.3138(2) 0.60017(16) 0.0201(6) Uani 1 1 d .
H4A H 0.3451 0.3504 0.5631 0.024 Uiso 1 1 calc R
C5 C 0.1942(2) 0.3110(2) 0.58510(16) 0.0195(6) Uani 1 1 d .
C6 C 0.1581(2) 0.3669(2) 0.50976(16) 0.0211(6) Uani 1 1 d .
H6A H 0.2046 0.4224 0.4913 0.025 Uiso 1 1 calc R
H6B H 0.0862 0.3988 0.5229 0.025 Uiso 1 1 calc R
C7 C 0.1559(2) 0.3048(2) 0.44130(16) 0.0184(6) Uani 1 1 d .
C8 C 0.2364(2) 0.3088(2) 0.37889(16) 0.0203(6) Uani 1 1 d .
H8A H 0.2956 0.3456 0.3811 0.024 Uiso 1 1 calc R
C9 C 0.2313(2) 0.2598(2) 0.31382(16) 0.0189(6) Uani 1 1 d .
C10 C 0.1440(2) 0.2067(2) 0.30902(16) 0.0214(6) Uani 1 1 d .
H10A H 0.1406 0.1742 0.2637 0.026 Uiso 1 1 calc R
C11 C 0.0635(2) 0.2013(2) 0.36934(16) 0.0188(6) Uani 1 1 d .
C12 C -0.0334(2) 0.1455(2) 0.36916(18) 0.0277(7) Uani 1 1 d .
H12A H -0.0959 0.1922 0.3829 0.033 Uiso 1 1 calc R
H12B H -0.0331 0.0882 0.4115 0.033 Uiso 1 1 calc R
C13 C -0.0478(2) 0.1039(2) 0.29417(17) 0.0242(7) Uani 1 1 d .
C14 C -0.0702(2) 0.1690(2) 0.22827(18) 0.0290(7) Uani 1 1 d .
H14A H -0.0691 0.2402 0.2283 0.035 Uiso 1 1 calc R
C15 C -0.0942(3) 0.1306(2) 0.16232(18) 0.0319(8) Uani 1 1 d .
C16 C -0.0997(3) 0.0265(2) 0.16353(18) 0.0305(7) Uani 1 1 d .
H16A H -0.1198 0.0011 0.1193 0.037 Uiso 1 1 calc R
C17 C -0.0764(2) -0.0408(2) 0.22795(17) 0.0242(7) Uani 1 1 d .
C18 C 0.0798(2) 0.1542(2) 0.77372(17) 0.0262(7) Uani 1 1 d .
H18A H 0.0970 0.1652 0.8260 0.031 Uiso 1 1 calc R
H18B H 0.0084 0.1870 0.7683 0.031 Uiso 1 1 calc R
C19 C 0.1229(2) 0.2587(2) 0.64116(16) 0.0208(6) Uani 1 1 d .
C20 C 0.0705(2) 0.2496(2) 0.43646(16) 0.0188(6) Uani 1 1 d .
C21 C -0.0471(2) -0.0010(2) 0.29272(16) 0.0221(6) Uani 1 1 d .
C22 C 0.4292(3) 0.5626(2) 0.62745(19) 0.0365(8) Uani 1 1 d .
H22A H 0.5029 0.5617 0.6288 0.044 Uiso 1 1 calc R
C23 C 0.3880(3) 0.6030(3) 0.5580(2) 0.0440(9) Uani 1 1 d .
H23A H 0.4334 0.6272 0.5130 0.053 Uiso 1 1 calc R
C24 C 0.2829(3) 0.6072(2) 0.5558(2) 0.0444(10) Uani 1 1 d .
H24A H 0.2539 0.6355 0.5094 0.053 Uiso 1 1 calc R
C25 C 0.1057(3) 0.5684(3) 0.6242(2) 0.0440(10) Uani 1 1 d .
H25A H 0.0724 0.5980 0.5799 0.053 Uiso 1 1 calc R
C26 C 0.0469(3) 0.5256(3) 0.6886(2) 0.0469(10) Uani 1 1 d .
H26A H -0.0271 0.5261 0.6889 0.056 Uiso 1 1 calc R
C27 C 0.0402(3) 0.4280(3) 0.8226(2) 0.0489(10) Uani 1 1 d .
H27A H -0.0339 0.4251 0.8261 0.059 Uiso 1 1 calc R
C28 C 0.0930(3) 0.3820(3) 0.8821(2) 0.0440(9) Uani 1 1 d .
H28A H 0.0565 0.3455 0.9266 0.053 Uiso 1 1 calc R
C29 C 0.2018(3) 0.3887(2) 0.87729(19) 0.0345(8) Uani 1 1 d .
H29A H 0.2382 0.3559 0.9190 0.041 Uiso 1 1 calc R
C30 C 0.2030(3) 0.4820(2) 0.75565(18) 0.0286(7) Uani 1 1 d .
C31 C 0.0944(3) 0.4796(3) 0.7561(2) 0.0367(8) Uani 1 1 d .
C32 C 0.2168(3) 0.5697(2) 0.6219(2) 0.0368(9) Uani 1 1 d .
C33 C 0.2647(3) 0.5284(2) 0.68833(18) 0.0276(7) Uani 1 1 d .
C34 C 0.7698(2) 0.0411(2) 0.62964(18) 0.0284(7) Uani 1 1 d .
H34A H 0.8021 0.0743 0.6647 0.034 Uiso 1 1 calc R
C35 C 0.8210(3) 0.0344(3) 0.55383(18) 0.0319(8) Uani 1 1 d .
H35A H 0.8862 0.0636 0.5375 0.038 Uiso 1 1 calc R
C36 C 0.7765(3) -0.0144(2) 0.50371(18) 0.0309(7) Uani 1 1 d .
H36A H 0.8117 -0.0214 0.4526 0.037 Uiso 1 1 calc R
C37 C 0.6230(3) -0.1033(2) 0.47846(18) 0.0318(8) Uani 1 1 d .
H37A H 0.6537 -0.1116 0.4264 0.038 Uiso 1 1 calc R
C38 C 0.5284(3) -0.1379(2) 0.50426(19) 0.0340(8) Uani 1 1 d .
H38A H 0.4938 -0.1708 0.4704 0.041 Uiso 1 1 calc R
C39 C 0.3773(3) -0.1557(2) 0.6129(2) 0.0364(8) Uani 1 1 d .
H39A H 0.3378 -0.1882 0.5819 0.044 Uiso 1 1 calc R
C40 C 0.3366(3) -0.1379(3) 0.6869(2) 0.0383(8) Uani 1 1 d .
H40A H 0.2682 -0.1573 0.7077 0.046 Uiso 1 1 calc R
C41 C 0.3948(3) -0.0912(2) 0.7323(2) 0.0345(8) Uani 1 1 d .
H41A H 0.3651 -0.0794 0.7839 0.041 Uiso 1 1 calc R
C42 C 0.5318(2) -0.0795(2) 0.63190(17) 0.0218(6) Uani 1 1 d .
C43 C 0.4784(3) -0.1259(2) 0.58229(19) 0.0285(7) Uani 1 1 d .
C44 C 0.6790(2) -0.0544(2) 0.52713(17) 0.0252(7) Uani 1 1 d .
C45 C 0.6328(2) -0.0433(2) 0.60386(16) 0.0219(6) Uani 1 1 d .
C46 C 0.3939(3) 0.4369(3) 0.97202(19) 0.0364(8) Uani 1 1 d .
H46A H 0.3316 0.4809 0.9790 0.044 Uiso 1 1 calc R
C47 C 0.5275(3) 0.3508(2) 0.9204(2) 0.0352(8) Uani 1 1 d .
H47A H 0.5776 0.3221 0.8822 0.042 Uiso 1 1 calc R
C48 C 0.5309(3) 0.3345(3) 0.9984(2) 0.0438(9) Uani 1 1 d .
H48A H 0.5824 0.2935 1.0253 0.053 Uiso 1 1 calc R
C49 C 0.7075(3) 0.1666(3) 0.8106(2) 0.0404(9) Uani 1 1 d .
H49A H 0.6670 0.2209 0.7848 0.048 Uiso 1 1 calc R
C50 C 0.7795(3) 0.1774(3) 0.8565(2) 0.0409(9) Uani 1 1 d .
H50A H 0.7992 0.2396 0.8696 0.049 Uiso 1 1 calc R
C51 C 0.7706(3) 0.0175(3) 0.84983(19) 0.0351(8) Uani 1 1 d .
H51A H 0.7839 -0.0542 0.8576 0.042 Uiso 1 1 calc R
C52 C 0.4289(3) 0.0841(3) 0.88091(19) 0.0387(9) Uani 1 1 d .
H52A H 0.4282 0.1517 0.8557 0.046 Uiso 1 1 calc R
C53 C 0.3902(3) -0.0469(3) 0.9649(2) 0.0463(10) Uani 1 1 d .
H53A H 0.3582 -0.0891 1.0083 0.056 Uiso 1 1 calc R
C54 C 0.4699(3) -0.0743(3) 0.9115(2) 0.0418(9) Uani 1 1 d .
H54A H 0.5047 -0.1403 0.9107 0.050 Uiso 1 1 calc R
O1 O 0.02299(16) 0.25426(15) 0.62947(11) 0.0249(5) Uani 1 1 d .
O2 O -0.01314(16) 0.24190(15) 0.49263(11) 0.0259(5) Uani 1 1 d .
H2B H 0.0061 0.2468 0.5365 0.039 Uiso 1 1 calc R
O3 O -0.01779(17) -0.06060(16) 0.35646(11) 0.0291(5) Uani 1 1 d .
H3A H -0.0243 -0.1216 0.3516 0.044 Uiso 1 1 calc R
O4 O 0.46419(16) 0.30727(15) 0.75842(11) 0.0263(5) Uani 1 1 d .
O5 O 0.50209(17) 0.15513(15) 0.69607(13) 0.0316(5) Uani 1 1 d .
O6 O 0.51765(17) 0.31800(17) 0.61795(12) 0.0322(5) Uani 1 1 d .
O7 O 0.42408(16) 0.29369(16) 0.25838(13) 0.0314(5) Uani 1 1 d .
O8 O 0.28827(17) 0.35432(15) 0.17644(12) 0.0310(5) Uani 1 1 d .
O9 O 0.33729(16) 0.17432(15) 0.19796(12) 0.0284(5) Uani 1 1 d .
O10 O -0.0801(2) 0.3088(2) 0.08588(16) 0.0621(9) Uani 1 1 d .
O11 O -0.2363(2) 0.2242(2) 0.08028(17) 0.0574(8) Uani 1 1 d .
O12 O -0.0704(3) 0.1654(2) 0.01090(16) 0.0702(9) Uani 1 1 d .
O13 O 0.55996(17) 0.49998(16) 0.76975(12) 0.0344(5) Uani 1 1 d .
H13A H 0.5705 0.5627 0.7619 0.041 Uiso 1 1 d R
H13B H 0.5967 0.4789 0.7296 0.041 Uiso 1 1 d R
O14 O 0.3790(2) 0.64437(19) 0.83108(15) 0.0548(7) Uani 1 1 d .
H14B H 0.3325 0.6761 0.8606 0.066 Uiso 1 1 d R
H14C H 0.4234 0.6832 0.8052 0.066 Uiso 1 1 d R
O1W O 0.66574(19) 0.44501(18) 0.63773(14) 0.0429(6) Uani 1 1 d .
H1WA H 0.6247 0.4018 0.6300 0.052 Uiso 1 1 d R
H1WB H 0.7231 0.4101 0.6451 0.052 Uiso 1 1 d R
O2W O 0.8352(2) 0.45416(18) 0.97493(14) 0.0477(7) Uani 1 1 d .
H2WA H 0.8599 0.4252 1.0160 0.057 Uiso 1 1 d R
H2WB H 0.8544 0.5143 0.9691 0.057 Uiso 1 1 d R
O3W O 0.1311(2) 0.3417(2) 0.07763(17) 0.0691(9) Uani 1 1 d .
H3WA H 0.0668 0.3326 0.0932 0.083 Uiso 1 1 d R
H3WB H 0.1783 0.3352 0.1084 0.083 Uiso 1 1 d R
O4W O 0.8482(2) 0.3675(3) 0.68329(18) 0.0773(10) Uani 1 1 d .
H4WA H 0.9097 0.3434 0.6672 0.093 Uiso 1 1 d R
H4WB H 0.8361 0.3767 0.7315 0.093 Uiso 1 1 d R
O5W O 0.7737(2) 0.4126(2) 0.83768(17) 0.0656(9) Uani 1 1 d .
H5WA H 0.7893 0.4319 0.8795 0.079 Uiso 1 1 d R
H5WB H 0.7209 0.4556 0.8341 0.079 Uiso 1 1 d R
O6WA O 0.8307(4) -0.1590(3) 1.0027(2) 0.078(2) Uiso 0.789(10) 1 d P
O6WB O 0.7349(6) -0.2062(6) 0.9548(5) 0.071(3) Uiso 0.407(9) 1 d P
O6WC O 0.9024(11) -0.0765(10) 0.9968(8) 0.151(8) Uiso 0.426(14) 1 d P
H6 H 0.416(4) 0.397(3) 1.077(3) 0.073(15) Uiso 1 1 d .
H8 H 0.867(5) 0.073(4) 0.917(3) 0.11(2) Uiso 1 1 d .
H10 H 0.320(3) 0.094(3) 0.968(2) 0.084(16) 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'
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
N5 Cu1 O13 88.95(10) . .
N5 Cu1 N1 175.47(10) . .
O13 Cu1 N1 93.24(10) . .
N5 Cu1 N2 95.94(10) . .
O13 Cu1 N2 174.79(10) . .
N1 Cu1 N2 81.76(10) . .
N5 Cu1 O4 89.52(9) . .
O13 Cu1 O4 87.55(8) . .
N1 Cu1 O4 94.54(9) . .
N2 Cu1 O4 94.26(9) . .
N9 Cu2 N7 91.56(10) . .
N9 Cu2 N3 175.08(10) . .
N7 Cu2 N3 93.32(10) . .
N9 Cu2 N4 93.20(10) . .
N7 Cu2 N4 173.80(10) . .
N3 Cu2 N4 81.98(10) . .
N9 Cu2 O5 93.87(9) . .
N7 Cu2 O5 102.06(9) . .
N3 Cu2 O5 84.46(8) . .
N4 Cu2 O5 81.59(8) . .
O5 S1 O6 112.80(14) . .
O5 S1 O4 110.70(12) . .
O6 S1 O4 112.73(12) . .
O5 S1 C3 106.45(13) . .
O6 S1 C3 106.28(13) . .
O4 S1 C3 107.43(13) . .
O9 S2 O7 113.17(13) . .
O9 S2 O8 111.56(13) . .
O7 S2 O8 111.01(13) . .
O9 S2 C9 107.06(12) . .
O7 S2 C9 106.99(13) . .
O8 S2 C9 106.65(13) . .
O11 S3 O10 112.48(18) . .
O11 S3 O12 112.63(18) . .
O10 S3 O12 111.98(19) . .
O11 S3 C15 107.51(16) . .
O10 S3 C15 105.73(15) . .
O12 S3 C15 105.94(17) . .
C22 N1 C33 118.1(3) . .
C22 N1 Cu1 129.9(2) . .
C33 N1 Cu1 112.0(2) . .
C29 N2 C30 118.0(3) . .
C29 N2 Cu1 129.9(2) . .
C30 N2 Cu1 112.1(2) . .
C34 N3 C45 118.3(3) . .
C34 N3 Cu2 129.0(2) . .
C45 N3 Cu2 112.64(19) . .
C41 N4 C42 118.1(3) . .
C41 N4 Cu2 130.0(2) . .
C42 N4 Cu2 111.92(19) . .
C46 N5 C47 105.9(3) . .
C46 N5 Cu1 130.1(2) . .
C47 N5 Cu1 123.8(2) . .
C46 N6 C48 108.3(3) . .
C51 N7 C49 105.1(3) . .
C51 N7 Cu2 127.5(2) . .
C49 N7 Cu2 126.7(2) . .
C51 N8 C50 107.1(3) . .
C52 N9 C54 106.0(3) . .
C52 N9 Cu2 127.2(2) . .
C54 N9 Cu2 126.3(2) . .
C52 N10 C53 108.3(3) . .
C2 C1 C19 119.0(3) . .
C2 C1 C18 120.8(3) . .
C19 C1 C18 120.2(3) . .
C1 C2 C3 121.0(3) . .
C4 C3 C2 120.0(3) . .
C4 C3 S1 121.1(2) . .
C2 C3 S1 118.8(2) . .
C5 C4 C3 120.7(3) . .
C4 C5 C19 119.3(3) . .
C4 C5 C6 120.2(3) . .
C19 C5 C6 120.4(3) . .
C5 C6 C7 117.5(2) . .
C8 C7 C20 118.1(2) . .
C8 C7 C6 120.2(2) . .
C20 C7 C6 121.5(2) . .
C9 C8 C7 120.8(3) . .
C8 C9 C10 120.4(3) . .
C8 C9 S2 121.9(2) . .
C10 C9 S2 117.5(2) . .
C11 C10 C9 120.3(3) . .
C10 C11 C20 118.9(3) . .
C10 C11 C12 123.8(3) . .
C20 C11 C12 117.2(2) . .
C11 C12 C13 117.7(2) . .
C14 C13 C21 119.3(3) . .
C14 C13 C12 120.5(3) . .
C21 C13 C12 120.0(3) . .
C13 C14 C15 120.3(3) . .
C14 C15 C16 119.7(3) . .
C14 C15 S3 120.3(2) . .
C16 C15 S3 119.9(2) . .
C17 C16 C15 121.4(3) . .
C16 C17 C21 118.1(3) . .
C16 C17 C18 120.0(3) . 2_556
C21 C17 C18 121.9(3) . 2_556
C17 C18 C1 116.6(2) 2_556 .
O1 C19 C5 121.5(3) . .
O1 C19 C1 118.6(3) . .
C5 C19 C1 119.8(3) . .
O2 C20 C7 123.5(2) . .
O2 C20 C11 115.1(2) . .
C7 C20 C11 121.4(2) . .
O3 C21 C13 116.5(3) . .
O3 C21 C17 122.5(3) . .
C13 C21 C17 121.0(3) . .
N1 C22 C23 122.7(4) . .
C24 C23 C22 119.3(3) . .
C23 C24 C32 120.0(3) . .
C26 C25 C32 120.8(3) . .
C25 C26 C31 121.2(3) . .
C28 C27 C31 120.3(3) . .
C27 C28 C29 119.5(3) . .
N2 C29 C28 122.1(3) . .
N2 C30 C31 123.4(3) . .
N2 C30 C33 116.5(3) . .
C31 C30 C33 120.0(3) . .
C30 C31 C27 116.6(3) . .
C30 C31 C26 118.8(3) . .
C27 C31 C26 124.6(3) . .
C24 C32 C33 117.1(3) . .
C24 C32 C25 123.8(3) . .
C33 C32 C25 119.1(3) . .
N1 C33 C32 122.8(3) . .
N1 C33 C30 117.1(3) . .
C32 C33 C30 120.0(3) . .
N3 C34 C35 122.6(3) . .
C36 C35 C34 119.2(3) . .
C35 C36 C44 120.2(3) . .
C38 C37 C44 121.8(3) . .
C37 C38 C43 121.0(3) . .
C40 C39 C43 119.6(3) . .
C39 C40 C41 120.0(3) . .
N4 C41 C40 122.3(3) . .
N4 C42 C43 123.3(3) . .
N4 C42 C45 116.8(3) . .
C43 C42 C45 119.8(3) . .
C42 C43 C39 116.6(3) . .
C42 C43 C38 118.6(3) . .
C39 C43 C38 124.7(3) . .
C36 C44 C45 116.8(3) . .
C36 C44 C37 125.0(3) . .
C45 C44 C37 118.3(3) . .
N3 C45 C44 123.0(3) . .
N3 C45 C42 116.6(3) . .
C44 C45 C42 120.4(3) . .
N5 C46 N6 110.4(3) . .
C48 C47 N5 110.1(3) . .
C47 C48 N6 105.2(3) . .
C50 C49 N7 110.2(3) . .
C49 C50 N8 107.0(3) . .
N8 C51 N7 110.6(3) . .
N9 C52 N10 110.4(3) . .
C54 C53 N10 106.1(3) . .
C53 C54 N9 109.2(3) . .
S1 O4 Cu1 134.31(12) . .
S1 O5 Cu2 155.19(13) . .
O6WC O6WA O6WB 143.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.970(2) .
Cu1 O13 1.998(2) .
Cu1 N1 2.026(3) .
Cu1 N2 2.027(3) .
Cu1 O4 2.308(2) .
Cu2 N9 1.978(2) .
Cu2 N7 1.980(3) .
Cu2 N3 2.013(2) .
Cu2 N4 2.028(2) .
Cu2 O5 2.389(2) .
S1 O5 1.449(2) .
S1 O6 1.453(2) .
S1 O4 1.461(2) .
S1 C3 1.766(3) .
S2 O9 1.457(2) .
S2 O7 1.459(2) .
S2 O8 1.465(2) .
S2 C9 1.761(3) .
S3 O11 1.439(3) .
S3 O10 1.460(3) .
S3 O12 1.465(3) .
S3 C15 1.764(3) .
N1 C22 1.317(4) .
N1 C33 1.356(4) .
N2 C29 1.329(4) .
N2 C30 1.360(4) .
N3 C34 1.317(4) .
N3 C45 1.356(4) .
N4 C41 1.329(4) .
N4 C42 1.358(4) .
N5 C46 1.305(4) .
N5 C47 1.365(4) .
N6 C46 1.338(5) .
N6 C48 1.358(5) .
N7 C51 1.335(4) .
N7 C49 1.357(4) .
N8 C51 1.330(5) .
N8 C50 1.357(5) .
N9 C52 1.307(4) .
N9 C54 1.376(4) .
N10 C52 1.335(5) .
N10 C53 1.350(5) .
C1 C2 1.378(4) .
C1 C19 1.420(4) .
C1 C18 1.523(4) .
C2 C3 1.388(4) .
C3 C4 1.386(4) .
C4 C5 1.385(4) .
C5 C19 1.407(4) .
C5 C6 1.523(4) .
C6 C7 1.532(4) .
C7 C8 1.392(4) .
C7 C20 1.394(4) .
C8 C9 1.382(4) .
C9 C10 1.397(4) .
C10 C11 1.369(4) .
C11 C20 1.414(4) .
C11 C12 1.509(4) .
C12 C13 1.513(4) .
C13 C14 1.388(4) .
C13 C21 1.400(4) .
C14 C15 1.389(4) .
C15 C16 1.392(4) .
C16 C17 1.386(4) .
C17 C21 1.406(4) .
C17 C18 1.519(4) 2_556
C18 C17 1.519(4) 2_556
C19 O1 1.333(3) .
C20 O2 1.352(3) .
C21 O3 1.349(3) .
C22 C23 1.402(5) .
C23 C24 1.352(5) .
C24 C32 1.398(5) .
C25 C26 1.354(5) .
C25 C32 1.425(5) .
C26 C31 1.432(5) .
C27 C28 1.358(5) .
C27 C31 1.399(5) .
C28 C29 1.399(5) .
C30 C31 1.398(5) .
C30 C33 1.426(4) .
C32 C33 1.402(4) .
C34 C35 1.397(4) .
C35 C36 1.358(5) .
C36 C44 1.397(4) .
C37 C38 1.342(5) .
C37 C44 1.427(4) .
C38 C43 1.437(4) .
C39 C40 1.360(5) .
C39 C43 1.410(5) .
C40 C41 1.388(5) .
C42 C43 1.399(4) .
C42 C45 1.430(4) .
C44 C45 1.400(4) .
C47 C48 1.345(5) .
C49 C50 1.326(5) .
C53 C54 1.342(5) .
O6WA O6WC 1.485(14) .
O6WA O6WB 1.773(9) .
