#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324625.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_4324625
loop_
_publ_author_name
'Yi-Min Jiang'
'Zheng Yin'
'Kun-Huan He'
'Ming-Hua Zeng'
'Mohamedally Kurmoo'
_publ_contact_author_address
'No.15, Yucai Road, GuangXi Normal University, Guilin, China'
_publ_contact_author_email       ZMH@MAILBOX.GXNU.EDU.CN
_publ_contact_author_name        'Ming-Hua Zeng'
_publ_section_title
;
 Reversible Shuttle Action upon Dehydration and Rehydration Processes in
 Cationic Coordinatively-Bonded (4,4) Square-Grid Nets Threaded by
 Supramolecular Bonded Anions,
 {[CuII(4,4'-bpy)2(H2O)][CuII(2-pySO3)3](NO3)}.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2329
_journal_page_last               2333
_journal_paper_doi               10.1021/ic102020g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C35 H32 Cu2 N8 O14 S3'
_chemical_formula_weight         1011.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.584(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.734(5)
_cell_length_b                   15.427(6)
_cell_length_c                   17.592(6)
_cell_measurement_temperature    291(2)
_cell_volume                     3943(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17531
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0418
_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)+(0.0693P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                5052
_reflns_number_total             7287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102020g_si_001_3.cif
_cod_data_source_block           1'
_cod_database_code               4324625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.24053(3) 0.23500(3) 0.09589(3) 0.02004(14) Uani 1 1 d .
Cu2 Cu 0.23660(3) 0.75064(3) 0.39808(2) 0.01415(13) Uani 1 1 d .
S1 S 0.18916(7) 0.43075(7) 0.04740(5) 0.0224(2) Uani 1 1 d .
S2 S 0.13635(7) 0.10082(7) -0.00968(6) 0.0276(3) Uani 1 1 d .
S3 S 0.33723(7) 0.10342(7) 0.22325(6) 0.0251(3) Uani 1 1 d .
O1 O 0.1402(2) 0.34978(19) 0.05558(17) 0.0350(7) Uani 1 1 d .
O2 O 0.1429(2) 0.5065(2) 0.06910(16) 0.0346(7) Uani 1 1 d .
O3 O 0.2216(2) 0.4374(2) -0.02466(15) 0.0360(8) Uani 1 1 d .
O4 O 0.0589(2) 0.1216(2) -0.06849(16) 0.0388(8) Uani 1 1 d .
O5 O 0.1518(2) 0.0108(2) 0.00501(19) 0.0451(9) Uani 1 1 d .
O6 O 0.13634(19) 0.15228(19) 0.06009(15) 0.0296(7) Uani 1 1 d .
O7 O 0.34186(19) 0.13139(18) 0.14497(15) 0.0284(7) Uani 1 1 d .
O8 O 0.3177(2) 0.01302(19) 0.23022(17) 0.0396(8) Uani 1 1 d .
O9 O 0.41491(19) 0.1346(2) 0.27875(16) 0.0352(8) Uani 1 1 d .
N1 N 0.3253(2) 0.3394(2) 0.12928(17) 0.0235(8) Uani 1 1 d .
N2 N 0.2783(2) 0.2077(2) -0.00597(18) 0.0231(8) Uani 1 1 d .
N3 N 0.2043(2) 0.2240(2) 0.20020(17) 0.0189(7) Uani 1 1 d .
N4 N 0.1484(2) 0.66015(19) 0.34763(17) 0.0163(7) Uani 1 1 d .
N5 N 0.3338(2) 0.84055(19) 0.43217(16) 0.0160(7) Uani 1 1 d .
N6 N 0.3296(2) 0.65591(19) 0.43260(17) 0.0169(7) Uani 1 1 d .
N7 N -0.1531(2) 0.34374(19) 0.15552(17) 0.0175(7) Uani 1 1 d .
N8 N 0.3456(3) 0.7581(2) 0.1921(2) 0.0278(8) Uani 1 1 d .
O10 O 0.3489(2) 0.7724(2) 0.26166(16) 0.0362(8) Uani 1 1 d .
O11 O 0.2807(2) 0.7129(2) 0.15740(17) 0.0506(9) Uani 1 1 d .
O12 O 0.4020(2) 0.7889(2) 0.15521(18) 0.0538(10) Uani 1 1 d .
C1 C 0.2922(3) 0.4203(3) 0.1171(2) 0.0206(9) Uani 1 1 d .
C2 C 0.3362(3) 0.4928(3) 0.1504(2) 0.0299(10) Uani 1 1 d .
H2 H 0.3100 0.5474 0.1412 0.036 Uiso 1 1 calc R
C3 C 0.4197(3) 0.4828(3) 0.1976(2) 0.0339(11) Uani 1 1 d .
H3 H 0.4509 0.5306 0.2212 0.041 Uiso 1 1 calc R
C4 C 0.4571(3) 0.4002(3) 0.2095(2) 0.0336(11) Uani 1 1 d .
H4 H 0.5143 0.3920 0.2402 0.040 Uiso 1 1 calc R
C5 C 0.4080(3) 0.3308(3) 0.1750(2) 0.0285(10) Uani 1 1 d .
H5 H 0.4329 0.2755 0.1836 0.034 Uiso 1 1 calc R
C6 C 0.2349(3) 0.1419(3) -0.0453(2) 0.0262(10) Uani 1 1 d .
C7 C 0.2597(3) 0.1069(3) -0.1100(2) 0.0387(12) Uani 1 1 d .
H7 H 0.2269 0.0612 -0.1359 0.046 Uiso 1 1 calc R
C8 C 0.3353(4) 0.1419(3) -0.1357(3) 0.0434(13) Uani 1 1 d .
H8 H 0.3546 0.1196 -0.1795 0.052 Uiso 1 1 calc R
C9 C 0.3820(3) 0.2097(3) -0.0967(3) 0.0425(13) Uani 1 1 d .
H9 H 0.4333 0.2336 -0.1132 0.051 Uiso 1 1 calc R
C10 C 0.3511(3) 0.2418(3) -0.0323(2) 0.0301(10) Uani 1 1 d .
H10 H 0.3817 0.2886 -0.0062 0.036 Uiso 1 1 calc R
C11 C 0.1322(3) 0.2684(3) 0.2191(2) 0.0264(10) Uani 1 1 d .
H11 H 0.1054 0.3120 0.1863 0.032 Uiso 1 1 calc R
C12 C 0.0972(3) 0.2513(3) 0.2851(2) 0.0304(10) Uani 1 1 d .
H12 H 0.0479 0.2832 0.2970 0.036 Uiso 1 1 calc R
C13 C 0.1362(3) 0.1860(3) 0.3336(2) 0.0309(10) Uani 1 1 d .
H13 H 0.1135 0.1735 0.3787 0.037 Uiso 1 1 calc R
C14 C 0.2084(3) 0.1402(3) 0.3145(2) 0.0266(10) Uani 1 1 d .
H14 H 0.2358 0.0961 0.3463 0.032 Uiso 1 1 calc R
C15 C 0.2403(3) 0.1606(3) 0.2472(2) 0.0202(9) Uani 1 1 d .
C16 C 0.1613(3) 0.6260(3) 0.2803(2) 0.0238(9) Uani 1 1 d .
H16 H 0.2122 0.6438 0.2595 0.029 Uiso 1 1 calc R
C17 C 0.1030(3) 0.5659(3) 0.2403(2) 0.0265(10) Uani 1 1 d .
H17 H 0.1140 0.5449 0.1931 0.032 Uiso 1 1 calc R
C18 C 0.0279(3) 0.5369(2) 0.2709(2) 0.0184(8) Uani 1 1 d .
C19 C 0.0146(3) 0.5721(3) 0.3410(2) 0.0223(9) Uani 1 1 d .
H19 H -0.0350 0.5546 0.3637 0.027 Uiso 1 1 calc R
C20 C 0.0757(3) 0.6333(2) 0.3764(2) 0.0210(9) Uani 1 1 d .
H20 H 0.0653 0.6569 0.4229 0.025 Uiso 1 1 calc R
C21 C -0.0354(2) 0.4702(2) 0.2311(2) 0.0173(8) Uani 1 1 d .
C22 C -0.0482(3) 0.4604(2) 0.1513(2) 0.0207(9) Uani 1 1 d .
H22 H -0.0167 0.4962 0.1219 0.025 Uiso 1 1 calc R
C23 C -0.1071(3) 0.3983(2) 0.1159(2) 0.0213(9) Uani 1 1 d .
H23 H -0.1156 0.3937 0.0624 0.026 Uiso 1 1 calc R
C24 C -0.1410(3) 0.3534(2) 0.2326(2) 0.0196(9) Uani 1 1 d .
H24 H -0.1720 0.3160 0.2608 0.024 Uiso 1 1 calc R
C25 C -0.0859(3) 0.4150(2) 0.2711(2) 0.0218(9) Uani 1 1 d .
H25 H -0.0817 0.4205 0.3242 0.026 Uiso 1 1 calc R
C26 C 0.3476(3) 0.9092(2) 0.3891(2) 0.0173(8) Uani 1 1 d .
H26 H 0.3127 0.9141 0.3401 0.021 Uiso 1 1 calc R
C27 C 0.4107(2) 0.9726(2) 0.4136(2) 0.0176(8) Uani 1 1 d .
H27 H 0.4172 1.0196 0.3820 0.021 Uiso 1 1 calc R
C28 C 0.4649(2) 0.9664(2) 0.4859(2) 0.0148(8) Uani 1 1 d .
C29 C 0.4513(2) 0.8944(2) 0.5303(2) 0.0170(8) Uani 1 1 d .
H29 H 0.4866 0.8873 0.5789 0.020 Uiso 1 1 calc R
C30 C 0.3858(2) 0.8339(2) 0.5024(2) 0.0178(8) Uani 1 1 d .
H30 H 0.3772 0.7866 0.5331 0.021 Uiso 1 1 calc R
C31 C 0.3211(3) 0.6033(2) 0.4910(2) 0.0252(9) Uani 1 1 d .
H31 H 0.2688 0.6081 0.5139 0.030 Uiso 1 1 calc R
C32 C 0.3859(3) 0.5422(3) 0.5189(2) 0.0257(10) Uani 1 1 d .
H32 H 0.3771 0.5071 0.5601 0.031 Uiso 1 1 calc R
C33 C 0.4639(2) 0.5326(2) 0.4861(2) 0.0190(9) Uani 1 1 d .
C34 C 0.4710(3) 0.5869(3) 0.4248(2) 0.0312(11) Uani 1 1 d .
H34 H 0.5217 0.5825 0.3999 0.037 Uiso 1 1 calc R
C35 C 0.4044(3) 0.6468(3) 0.4004(2) 0.0316(11) Uani 1 1 d .
H35 H 0.4117 0.6828 0.3594 0.038 Uiso 1 1 calc R
O1W O 0.18700(18) 0.75543(17) 0.51069(15) 0.0244(6) Uani 1 1 d D
H1WA H 0.1320 0.7655 0.5124 0.037 Uiso 1 1 d RD
H1WB H 0.2183 0.7637 0.5538 0.037 Uiso 1 1 d RD
O2W O 0.0183(2) 0.7840(2) 0.53892(18) 0.0451(9) Uani 1 1 d D
H2WA H -0.0208 0.8067 0.5038 0.068 Uiso 1 1 d RD
H2WB H 0.0027 0.7342 0.5524 0.068 Uiso 1 1 d RD
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
N3 Cu1 N2 163.02(14) . .
N3 Cu1 O6 85.82(12) . .
N2 Cu1 O6 84.15(12) . .
N3 Cu1 N1 92.67(12) . .
N2 Cu1 N1 99.97(13) . .
O6 Cu1 N1 167.77(13) . .
N3 Cu1 O7 81.37(11) . .
N2 Cu1 O7 85.94(11) . .
O6 Cu1 O7 95.27(12) . .
N1 Cu1 O7 96.49(12) . .
N3 Cu1 O1 95.19(12) . .
N2 Cu1 O1 98.21(12) . .
O6 Cu1 O1 88.55(12) . .
N1 Cu1 O1 79.49(12) . .
O7 Cu1 O1 174.63(10) . .
N4 Cu2 N5 170.39(12) . .
N4 Cu2 N7 89.37(12) . 2
N5 Cu2 N7 89.83(12) . 2
N4 Cu2 N6 89.23(12) . .
N5 Cu2 N6 89.74(12) . .
N7 Cu2 N6 169.07(12) 2 .
N4 Cu2 O1W 97.61(11) . .
N5 Cu2 O1W 91.99(11) . .
N7 Cu2 O1W 97.31(11) 2 .
N6 Cu2 O1W 93.62(11) . .
O3 S1 O2 114.87(18) . .
O3 S1 O1 113.03(19) . .
O2 S1 O1 113.94(19) . .
O3 S1 C1 104.04(18) . .
O2 S1 C1 106.06(18) . .
O1 S1 C1 103.37(17) . .
O5 S2 O4 115.5(2) . .
O5 S2 O6 113.55(19) . .
O4 S2 O6 111.75(18) . .
O5 S2 C6 107.1(2) . .
O4 S2 C6 105.10(19) . .
O6 S2 C6 102.41(18) . .
O8 S3 O7 114.27(18) . .
O8 S3 O9 114.21(19) . .
O7 S3 O9 112.39(18) . .
O8 S3 C15 106.29(18) . .
O7 S3 C15 104.00(17) . .
O9 S3 C15 104.39(18) . .
S1 O1 Cu1 112.33(16) . .
S2 O6 Cu1 119.99(16) . .
S3 O7 Cu1 116.07(15) . .
C1 N1 C5 117.0(4) . .
C1 N1 Cu1 119.5(3) . .
C5 N1 Cu1 122.5(3) . .
C6 N2 C10 117.5(4) . .
C6 N2 Cu1 116.3(3) . .
C10 N2 Cu1 125.5(3) . .
C15 N3 C11 117.9(3) . .
C15 N3 Cu1 119.4(3) . .
C11 N3 Cu1 121.6(3) . .
C20 N4 C16 117.2(3) . .
C20 N4 Cu2 123.5(3) . .
C16 N4 Cu2 119.2(2) . .
C26 N5 C30 117.6(3) . .
C26 N5 Cu2 123.0(2) . .
C30 N5 Cu2 119.3(2) . .
C35 N6 C31 117.2(3) . .
C35 N6 Cu2 121.1(3) . .
C31 N6 Cu2 121.6(3) . .
C24 N7 C23 117.4(3) . .
C24 N7 Cu2 121.1(2) . 2_545
C23 N7 Cu2 121.5(3) . 2_545
O12 N8 O10 122.2(4) . .
O12 N8 O11 119.0(3) . .
O10 N8 O11 118.8(4) . .
N1 C1 C2 123.7(4) . .
N1 C1 S1 115.9(3) . .
C2 C1 S1 120.3(3) . .
C1 C2 C3 118.5(4) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 118.7(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 122.9(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N2 C6 C7 124.3(4) . .
N2 C6 S2 115.8(3) . .
C7 C6 S2 119.9(4) . .
C6 C7 C8 117.5(5) . .
C6 C7 H7 121.2 . .
C8 C7 H7 121.2 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 118.6(4) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N2 C10 C9 122.2(4) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N3 C11 C12 122.2(4) . .
N3 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 119.2(4) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 119.0(4) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 118.9(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N3 C15 C14 122.8(4) . .
N3 C15 S3 117.8(3) . .
C14 C15 S3 119.3(3) . .
N4 C16 C17 123.4(4) . .
N4 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C16 C17 C18 119.4(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C17 C18 C19 117.3(3) . .
C17 C18 C21 121.4(3) . .
C19 C18 C21 121.3(3) . .
C20 C19 C18 119.4(4) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
N4 C20 C19 123.3(3) . .
N4 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C22 C21 C25 116.6(3) . .
C22 C21 C18 121.3(3) . .
C25 C21 C18 122.0(3) . .
C23 C22 C21 120.2(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
N7 C23 C22 122.5(4) . .
N7 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
N7 C24 C25 123.2(4) . .
N7 C24 H24 118.4 . .
C25 C24 H24 118.4 . .
C24 C25 C21 120.1(4) . .
C24 C25 H25 120.0 . .
C21 C25 H25 120.0 . .
N5 C26 C27 123.1(3) . .
N5 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C26 C27 C28 119.8(3) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C29 117.0(3) . .
C27 C28 C28 121.2(4) . 3_676
C29 C28 C28 121.7(4) . 3_676
C30 C29 C28 120.0(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
N5 C30 C29 122.4(3) . .
N5 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
N6 C31 C32 123.0(4) . .
N6 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
C31 C32 C33 120.2(4) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 116.0(4) . .
C32 C33 C33 122.4(4) . 3_666
C34 C33 C33 121.6(4) . 3_666
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
N6 C35 C34 122.8(4) . .
N6 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
Cu2 O1W H1WA 120.4 . .
Cu2 O1W H1WB 127.2 . .
H1WA O1W H1WB 109.7 . .
H2WA O2W H2WB 113.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.002(3) .
Cu1 N2 2.007(3) .
Cu1 O6 2.015(3) .
Cu1 N1 2.062(3) .
Cu1 O7 2.258(3) .
Cu1 O1 2.339(3) .
Cu2 N4 2.010(3) .
Cu2 N5 2.012(3) .
Cu2 N7 2.020(3) 2
Cu2 N6 2.027(3) .
Cu2 O1W 2.224(3) .
S1 O3 1.431(3) .
S1 O2 1.435(3) .
S1 O1 1.461(3) .
S1 C1 1.792(4) .
S2 O5 1.423(3) .
S2 O4 1.443(3) .
S2 O6 1.462(3) .
S2 C6 1.790(4) .
S3 O8 1.433(3) .
S3 O7 1.456(3) .
S3 O9 1.457(3) .
S3 C15 1.788(4) .
N1 C1 1.345(5) .
N1 C5 1.351(5) .
N2 C6 1.331(5) .
N2 C10 1.345(5) .
N3 C15 1.333(5) .
N3 C11 1.351(5) .
N4 C20 1.326(5) .
N4 C16 1.339(5) .
N5 C26 1.338(4) .
N5 C30 1.345(4) .
N6 C35 1.327(5) .
N6 C31 1.332(5) .
N7 C24 1.346(4) .
N7 C23 1.346(5) .
N7 Cu2 2.020(3) 2_545
N8 O12 1.232(4) .
N8 O10 1.237(4) .
N8 O11 1.256(4) .
C1 C2 1.374(6) .
C2 C3 1.374(6) .
C2 H2 0.9300 .
C3 C4 1.391(6) .
C3 H3 0.9300 .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.364(6) .
C7 C8 1.380(6) .
C7 H7 0.9300 .
C8 C9 1.372(7) .
C8 H8 0.9300 .
C9 C10 1.381(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.371(6) .
C11 H11 0.9300 .
C12 C13 1.382(6) .
C12 H12 0.9300 .
C13 C14 1.365(6) .
C13 H13 0.9300 .
C14 C15 1.381(5) .
C14 H14 0.9300 .
C16 C17 1.374(5) .
C16 H16 0.9300 .
C17 C18 1.383(5) .
C17 H17 0.9300 .
C18 C19 1.391(5) .
C18 C21 1.484(5) .
C19 C20 1.379(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.393(5) .
C21 C25 1.396(5) .
C22 C23 1.371(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.356(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.368(5) .
C26 H26 0.9300 .
C27 C28 1.388(5) .
C27 H27 0.9300 .
C28 C29 1.391(5) .
C28 C28 1.490(7) 3_676
C29 C30 1.373(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.374(5) .
C31 H31 0.9300 .
C32 C33 1.377(5) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 C33 1.487(7) 3_666
C34 C35 1.364(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
O1W H1WA 0.8305 .
O1W H1WB 0.8292 .
O2W H2WA 0.8471 .
O2W H2WB 0.8464 .
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
O1W H1WA O2W 0.83 1.83 2.651(4) 167.4 .
O1W H1WB O11 0.83 1.93 2.761(4) 174.5 4_576
O2W H2WA O1 0.85 2.01 2.821(4) 161.6 2
O2W H2WB O4 0.85 2.00 2.835(5) 167.7 2
O2W H2WB S2 0.85 2.91 3.613(4) 141.3 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
_geom_torsion_site_symmetry_4
O3 S1 O1 Cu1 82.4(2) . .
O2 S1 O1 Cu1 -144.10(16) . .
C1 S1 O1 Cu1 -29.5(2) . .
N3 Cu1 O1 S1 111.62(19) . .
N2 Cu1 O1 S1 -78.82(19) . .
O6 Cu1 O1 S1 -162.70(18) . .
N1 Cu1 O1 S1 19.87(17) . .
O7 Cu1 O1 S1 61.7(12) . .
O5 S2 O6 Cu1 109.9(2) . .
O4 S2 O6 Cu1 -117.2(2) . .
C6 S2 O6 Cu1 -5.2(2) . .
N3 Cu1 O6 S2 -157.4(2) . .
N2 Cu1 O6 S2 8.9(2) . .
N1 Cu1 O6 S2 119.3(5) . .
O7 Cu1 O6 S2 -76.5(2) . .
O1 Cu1 O6 S2 107.3(2) . .
O8 S3 O7 Cu1 120.2(2) . .
O9 S3 O7 Cu1 -107.59(19) . .
C15 S3 O7 Cu1 4.7(2) . .
N3 Cu1 O7 S3 0.45(19) . .
N2 Cu1 O7 S3 -168.2(2) . .
O6 Cu1 O7 S3 -84.50(19) . .
N1 Cu1 O7 S3 92.17(19) . .
O1 Cu1 O7 S3 50.9(12) . .
N3 Cu1 N1 C1 -93.8(3) . .
N2 Cu1 N1 C1 97.6(3) . .
O6 Cu1 N1 C1 -11.2(7) . .
O7 Cu1 N1 C1 -175.4(3) . .
O1 Cu1 N1 C1 1.0(3) . .
N3 Cu1 N1 C5 74.3(3) . .
N2 Cu1 N1 C5 -94.3(3) . .
O6 Cu1 N1 C5 156.9(5) . .
O7 Cu1 N1 C5 -7.3(3) . .
O1 Cu1 N1 C5 169.1(3) . .
N3 Cu1 N2 C6 43.2(6) . .
O6 Cu1 N2 C6 -10.9(3) . .
N1 Cu1 N2 C6 -179.2(3) . .
O7 Cu1 N2 C6 84.9(3) . .
O1 Cu1 N2 C6 -98.6(3) . .
N3 Cu1 N2 C10 -127.0(5) . .
O6 Cu1 N2 C10 178.9(3) . .
N1 Cu1 N2 C10 10.5(4) . .
O7 Cu1 N2 C10 -85.4(3) . .
O1 Cu1 N2 C10 91.2(3) . .
N2 Cu1 N3 C15 34.0(6) . .
O6 Cu1 N3 C15 88.0(3) . .
N1 Cu1 N3 C15 -104.2(3) . .
O7 Cu1 N3 C15 -8.0(3) . .
O1 Cu1 N3 C15 176.1(3) . .
N2 Cu1 N3 C11 -133.5(4) . .
O6 Cu1 N3 C11 -79.6(3) . .
N1 Cu1 N3 C11 88.2(3) . .
O7 Cu1 N3 C11 -175.6(3) . .
O1 Cu1 N3 C11 8.6(3) . .
N5 Cu2 N4 C20 -171.0(6) . .
N7 Cu2 N4 C20 -85.7(3) 2 .
N6 Cu2 N4 C20 105.1(3) . .
O1W Cu2 N4 C20 11.5(3) . .
N5 Cu2 N4 C16 7.2(9) . .
N7 Cu2 N4 C16 92.4(3) 2 .
N6 Cu2 N4 C16 -76.7(3) . .
O1W Cu2 N4 C16 -170.3(3) . .
N4 Cu2 N5 C26 50.3(8) . .
N7 Cu2 N5 C26 -34.9(3) 2 .
N6 Cu2 N5 C26 134.2(3) . .
O1W Cu2 N5 C26 -132.2(3) . .
N4 Cu2 N5 C30 -132.0(7) . .
N7 Cu2 N5 C30 142.8(3) 2 .
N6 Cu2 N5 C30 -48.1(3) . .
O1W Cu2 N5 C30 45.5(3) . .
N4 Cu2 N6 C35 108.1(3) . .
N5 Cu2 N6 C35 -62.4(3) . .
N7 Cu2 N6 C35 25.4(8) 2 .
O1W Cu2 N6 C35 -154.3(3) . .
N4 Cu2 N6 C31 -75.5(3) . .
N5 Cu2 N6 C31 114.1(3) . .
N7 Cu2 N6 C31 -158.2(6) 2 .
O1W Cu2 N6 C31 22.1(3) . .
C5 N1 C1 C2 -2.3(5) . .
Cu1 N1 C1 C2 166.5(3) . .
C5 N1 C1 S1 173.0(3) . .
Cu1 N1 C1 S1 -18.3(4) . .
O3 S1 C1 N1 -85.8(3) . .
O2 S1 C1 N1 152.7(3) . .
O1 S1 C1 N1 32.5(3) . .
O3 S1 C1 C2 89.6(3) . .
O2 S1 C1 C2 -31.9(4) . .
O1 S1 C1 C2 -152.1(3) . .
N1 C1 C2 C3 1.5(6) . .
S1 C1 C2 C3 -173.5(3) . .
C1 C2 C3 C4 0.5(6) . .
C2 C3 C4 C5 -1.5(6) . .
C1 N1 C5 C4 1.1(5) . .
Cu1 N1 C5 C4 -167.3(3) . .
C3 C4 C5 N1 0.7(6) . .
C10 N2 C6 C7 0.3(6) . .
Cu1 N2 C6 C7 -170.8(3) . .
C10 N2 C6 S2 -178.2(3) . .
Cu1 N2 C6 S2 10.7(4) . .
O5 S2 C6 N2 -123.3(3) . .
O4 S2 C6 N2 113.3(3) . .
O6 S2 C6 N2 -3.6(3) . .
O5 S2 C6 C7 58.1(4) . .
O4 S2 C6 C7 -65.3(4) . .
O6 S2 C6 C7 177.8(3) . .
N2 C6 C7 C8 0.5(7) . .
S2 C6 C7 C8 179.0(4) . .
C6 C7 C8 C9 -0.4(7) . .
C7 C8 C9 C10 -0.5(7) . .
C6 N2 C10 C9 -1.2(6) . .
Cu1 N2 C10 C9 168.9(3) . .
C8 C9 C10 N2 1.4(7) . .
C15 N3 C11 C12 1.4(6) . .
Cu1 N3 C11 C12 169.1(3) . .
N3 C11 C12 C13 -0.6(6) . .
C11 C12 C13 C14 -0.1(6) . .
C12 C13 C14 C15 0.0(6) . .
C11 N3 C15 C14 -1.5(6) . .
Cu1 N3 C15 C14 -169.5(3) . .
C11 N3 C15 S3 -178.7(3) . .
Cu1 N3 C15 S3 13.3(4) . .
C13 C14 C15 N3 0.8(6) . .
C13 C14 C15 S3 178.0(3) . .
O8 S3 C15 N3 -132.3(3) . .
O7 S3 C15 N3 -11.4(4) . .
O9 S3 C15 N3 106.6(3) . .
O8 S3 C15 C14 50.4(4) . .
O7 S3 C15 C14 171.3(3) . .
O9 S3 C15 C14 -70.7(4) . .
C20 N4 C16 C17 0.5(6) . .
Cu2 N4 C16 C17 -177.8(3) . .
N4 C16 C17 C18 -1.5(6) . .
C16 C17 C18 C19 1.2(6) . .
C16 C17 C18 C21 -178.2(4) . .
C17 C18 C19 C20 -0.1(6) . .
C21 C18 C19 C20 179.3(4) . .
C16 N4 C20 C19 0.8(6) . .
Cu2 N4 C20 C19 179.0(3) . .
C18 C19 C20 N4 -1.0(6) . .
C17 C18 C21 C22 -27.7(6) . .
C19 C18 C21 C22 152.9(4) . .
C17 C18 C21 C25 153.1(4) . .
C19 C18 C21 C25 -26.2(6) . .
C25 C21 C22 C23 -0.8(5) . .
C18 C21 C22 C23 -180.0(4) . .
C24 N7 C23 C22 1.5(5) . .
Cu2 N7 C23 C22 -178.2(3) 2_545 .
C21 C22 C23 N7 -1.3(6) . .
C23 N7 C24 C25 0.4(5) . .
Cu2 N7 C24 C25 -179.9(3) 2_545 .
N7 C24 C25 C21 -2.5(6) . .
C22 C21 C25 C24 2.6(6) . .
C18 C21 C25 C24 -178.2(4) . .
C30 N5 C26 C27 -0.9(5) . .
Cu2 N5 C26 C27 176.8(3) . .
N5 C26 C27 C28 1.0(6) . .
C26 C27 C28 C29 -0.1(5) . .
C26 C27 C28 C28 179.2(4) . 3_676
C27 C28 C29 C30 -0.8(5) . .
C28 C28 C29 C30 179.9(4) 3_676 .
C26 N5 C30 C29 0.0(5) . .
Cu2 N5 C30 C29 -177.9(3) . .
C28 C29 C30 N5 0.9(6) . .
C35 N6 C31 C32 0.8(6) . .
Cu2 N6 C31 C32 -175.7(3) . .
N6 C31 C32 C33 -0.5(7) . .
C31 C32 C33 C34 -0.5(6) . .
C31 C32 C33 C33 -179.9(4) . 3_666
C32 C33 C34 C35 1.1(6) . .
C33 C33 C34 C35 -179.5(5) 3_666 .
C31 N6 C35 C34 -0.2(6) . .
Cu2 N6 C35 C34 176.4(3) . .
C33 C34 C35 N6 -0.8(7) . .
