#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324624.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_4324624
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
_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                 99.8770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8167(14)
_cell_length_b                   15.4781(14)
_cell_length_c                   17.7192(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4003.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       17
_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       -21
_diffrn_reflns_number            26157
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.8577
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0459
_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)+(0.0520P)²+4.0106P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                5154
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102020g_si_001_2.cif
_cod_data_source_block           1
_cod_database_code               4324624
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 0.24093(4) 0.23411(3) 0.09608(3) 0.03345(16) Uani 1 1 d .
Cu2 Cu 0.23796(3) 0.75069(3) 0.39556(3) 0.02214(13) Uani 1 1 d .
S1 S 0.18941(8) 0.42918(7) 0.04678(6) 0.0363(3) Uani 1 1 d .
S2 S 0.13646(9) 0.10139(8) -0.01021(7) 0.0448(3) Uani 1 1 d .
S3 S 0.33674(8) 0.10323(7) 0.22305(7) 0.0398(3) Uani 1 1 d .
O1 O 0.1412(2) 0.3482(2) 0.0544(2) 0.0580(10) Uani 1 1 d .
O2 O 0.1419(2) 0.5034(2) 0.0677(2) 0.0583(10) Uani 1 1 d .
O3 O 0.2214(2) 0.4369(2) -0.02432(18) 0.0584(10) Uani 1 1 d .
O4 O 0.0596(2) 0.1230(3) -0.06840(19) 0.0651(11) Uani 1 1 d .
O5 O 0.1508(3) 0.0114(2) 0.0032(2) 0.0738(12) Uani 1 1 d .
O6 O 0.1370(2) 0.1517(2) 0.05989(17) 0.0486(9) Uani 1 1 d .
O7 O 0.3419(2) 0.1311(2) 0.14541(17) 0.0477(9) Uani 1 1 d .
O8 O 0.3162(3) 0.0136(2) 0.2288(2) 0.0620(10) Uani 1 1 d .
O9 O 0.4138(2) 0.1331(2) 0.27879(19) 0.0562(10) Uani 1 1 d .
N1 N 0.3258(2) 0.3389(2) 0.1296(2) 0.0369(9) Uani 1 1 d .
N2 N 0.2786(2) 0.2078(2) -0.00523(19) 0.0354(9) Uani 1 1 d .
N3 N 0.2038(2) 0.2237(2) 0.19903(19) 0.0306(8) Uani 1 1 d .
N4 N 0.1489(2) 0.66001(19) 0.34534(19) 0.0249(8) Uani 1 1 d .
N5 N 0.3347(2) 0.84042(19) 0.43088(17) 0.0229(7) Uani 1 1 d .
N6 N 0.3307(2) 0.65643(19) 0.43072(18) 0.0256(8) Uani 1 1 d .
N7 N -0.1532(2) 0.34402(19) 0.15754(19) 0.0262(8) Uani 1 1 d .
N8 N 0.3462(3) 0.7567(3) 0.1921(2) 0.0452(10) Uani 1 1 d .
O10 O 0.3474(3) 0.7703(2) 0.26080(18) 0.0584(10) Uani 1 1 d .
O11 O 0.2814(3) 0.7134(3) 0.1561(2) 0.0863(14) Uani 1 1 d .
O12 O 0.4023(3) 0.7872(3) 0.1565(2) 0.0858(14) Uani 1 1 d .
C1 C 0.2918(3) 0.4197(3) 0.1172(2) 0.0359(10) Uani 1 1 d .
C2 C 0.3346(3) 0.4920(3) 0.1504(3) 0.0465(12) Uani 1 1 d .
H2 H 0.3081 0.5463 0.1412 0.056 Uiso 1 1 calc R
C3 C 0.4185(3) 0.4822(4) 0.1982(3) 0.0556(14) Uani 1 1 d .
H3 H 0.4493 0.5299 0.2218 0.067 Uiso 1 1 calc R
C4 C 0.4556(3) 0.4007(4) 0.2100(3) 0.0524(14) Uani 1 1 d .
H4 H 0.5125 0.3930 0.2407 0.063 Uiso 1 1 calc R
C5 C 0.4078(3) 0.3310(3) 0.1762(3) 0.0470(12) Uani 1 1 d .
H5 H 0.4328 0.2762 0.1857 0.056 Uiso 1 1 calc R
C6 C 0.2343(3) 0.1426(3) -0.0446(2) 0.0389(11) Uani 1 1 d .
C7 C 0.2598(4) 0.1082(4) -0.1097(3) 0.0605(15) Uani 1 1 d .
H7 H 0.2268 0.0632 -0.1360 0.073 Uiso 1 1 calc R
C8 C 0.3354(5) 0.1424(4) -0.1347(3) 0.0691(17) Uani 1 1 d .
H8 H 0.3551 0.1199 -0.1777 0.083 Uiso 1 1 calc R
C9 C 0.3809(4) 0.2095(4) -0.0956(3) 0.0637(16) Uani 1 1 d .
H9 H 0.4315 0.2338 -0.1121 0.076 Uiso 1 1 calc R
C10 C 0.3511(3) 0.2410(3) -0.0313(3) 0.0479(13) Uani 1 1 d .
H10 H 0.3824 0.2870 -0.0050 0.057 Uiso 1 1 calc R
C11 C 0.1328(3) 0.2684(3) 0.2179(3) 0.0392(11) Uani 1 1 d .
H11 H 0.1062 0.3118 0.1852 0.047 Uiso 1 1 calc R
C12 C 0.0985(3) 0.2521(3) 0.2837(3) 0.0457(12) Uani 1 1 d .
H12 H 0.0498 0.2844 0.2955 0.055 Uiso 1 1 calc R
C13 C 0.1371(3) 0.1871(3) 0.3321(3) 0.0452(12) Uani 1 1 d .
H13 H 0.1146 0.1750 0.3769 0.054 Uiso 1 1 calc R
C14 C 0.2090(3) 0.1405(3) 0.3135(2) 0.0388(11) Uani 1 1 d .
H14 H 0.2361 0.0965 0.3453 0.047 Uiso 1 1 calc R
C15 C 0.2400(3) 0.1606(3) 0.2466(2) 0.0302(9) Uani 1 1 d .
C16 C 0.1611(3) 0.6251(3) 0.2790(3) 0.0379(11) Uani 1 1 d .
H16 H 0.2118 0.6423 0.2583 0.046 Uiso 1 1 calc R
C17 C 0.1033(3) 0.5654(3) 0.2399(3) 0.0388(11) Uani 1 1 d .
H17 H 0.1140 0.5440 0.1932 0.047 Uiso 1 1 calc R
C18 C 0.0279(3) 0.5369(2) 0.2708(2) 0.0256(9) Uani 1 1 d .
C19 C 0.0154(3) 0.5730(3) 0.3396(2) 0.0324(10) Uani 1 1 d .
H19 H -0.0339 0.5561 0.3624 0.039 Uiso 1 1 calc R
C20 C 0.0764(3) 0.6341(3) 0.3745(3) 0.0343(10) Uani 1 1 d .
H20 H 0.0664 0.6583 0.4204 0.041 Uiso 1 1 calc R
C21 C -0.0358(3) 0.4704(2) 0.2316(2) 0.0259(9) Uani 1 1 d .
C22 C -0.0490(3) 0.4602(3) 0.1521(2) 0.0335(10) Uani 1 1 d .
H22 H -0.0178 0.4952 0.1226 0.040 Uiso 1 1 calc R
C23 C -0.1084(3) 0.3980(2) 0.1179(2) 0.0327(10) Uani 1 1 d .
H23 H -0.1180 0.3932 0.0648 0.039 Uiso 1 1 calc R
C24 C -0.1403(3) 0.3539(3) 0.2341(2) 0.0324(10) Uani 1 1 d .
H24 H -0.1709 0.3166 0.2623 0.039 Uiso 1 1 calc R
C25 C -0.0849(3) 0.4157(3) 0.2724(2) 0.0321(10) Uani 1 1 d .
H25 H -0.0797 0.4213 0.3252 0.039 Uiso 1 1 calc R
C26 C 0.3487(3) 0.9088(2) 0.3888(2) 0.0248(9) Uani 1 1 d .
H26 H 0.3136 0.9142 0.3402 0.030 Uiso 1 1 calc R
C27 C 0.4120(3) 0.9717(2) 0.4133(2) 0.0257(9) Uani 1 1 d .
H27 H 0.4194 1.0179 0.3814 0.031 Uiso 1 1 calc R
C28 C 0.4652(2) 0.9666(2) 0.4856(2) 0.0207(8) Uani 1 1 d .
C29 C 0.4504(3) 0.8951(2) 0.5295(2) 0.0285(9) Uani 1 1 d .
H29 H 0.4847 0.8882 0.5783 0.034 Uiso 1 1 calc R
C30 C 0.3862(3) 0.8351(2) 0.5016(2) 0.0291(10) Uani 1 1 d .
H30 H 0.3773 0.7883 0.5325 0.035 Uiso 1 1 calc R
C31 C 0.3221(3) 0.6038(3) 0.4891(3) 0.0377(11) Uani 1 1 d .
H31 H 0.2701 0.6090 0.5117 0.045 Uiso 1 1 calc R
C32 C 0.3858(3) 0.5426(3) 0.5173(3) 0.0383(11) Uani 1 1 d .
H32 H 0.3763 0.5076 0.5579 0.046 Uiso 1 1 calc R
C33 C 0.4642(3) 0.5326(2) 0.4856(2) 0.0251(9) Uani 1 1 d .
C34 C 0.4724(3) 0.5868(3) 0.4252(3) 0.0428(12) Uani 1 1 d .
H34 H 0.5234 0.5826 0.4013 0.051 Uiso 1 1 calc R
C35 C 0.4061(3) 0.6466(3) 0.4005(3) 0.0408(12) Uani 1 1 d .
H35 H 0.4142 0.6825 0.3601 0.049 Uiso 1 1 calc R
O1W O 0.18800(19) 0.75542(17) 0.50847(16) 0.0351(7) Uani 1 1 d D
H1WA H 0.1330 0.7655 0.5102 0.053 Uiso 1 1 d RD
H1WB H 0.2193 0.7637 0.5516 0.053 Uiso 1 1 d RD
O2W O 0.0202(3) 0.7864(3) 0.5392(2) 0.0904(14) Uani 1 1 d D
H2WA H -0.0189 0.8091 0.5041 0.136 Uiso 1 1 d RD
H2WB H 0.0046 0.7366 0.5527 0.136 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 163.65(14) . .
N3 Cu1 O6 85.67(13) . .
N2 Cu1 O6 84.36(14) . .
N3 Cu1 N1 92.89(14) . .
N2 Cu1 N1 99.57(14) . .
O6 Cu1 N1 167.64(14) . .
N3 Cu1 O7 81.81(12) . .
N2 Cu1 O7 86.28(12) . .
O6 Cu1 O7 95.49(13) . .
N1 Cu1 O7 96.45(13) . .
N3 Cu1 O1 95.23(13) . .
N2 Cu1 O1 97.39(14) . .
O6 Cu1 O1 88.30(13) . .
N1 Cu1 O1 79.60(12) . .
O7 Cu1 O1 174.98(12) . .
N5 Cu2 N4 171.33(14) . .
N5 Cu2 N6 89.54(12) . .
N4 Cu2 N6 89.56(12) . .
N5 Cu2 N7 90.23(12) . 2
N4 Cu2 N7 89.14(12) . 2
N6 Cu2 N7 169.90(14) . 2
N5 Cu2 O1W 91.51(12) . .
N4 Cu2 O1W 97.15(12) . .
N6 Cu2 O1W 93.39(12) . .
N7 Cu2 O1W 96.71(12) 2 .
O3 S1 O2 114.5(2) . .
O3 S1 O1 113.3(2) . .
O2 S1 O1 113.3(2) . .
O3 S1 C1 104.5(2) . .
O2 S1 C1 106.3(2) . .
O1 S1 C1 103.56(19) . .
O5 S2 O4 115.1(2) . .
O5 S2 O6 113.6(2) . .
O4 S2 O6 111.8(2) . .
O5 S2 C6 107.4(2) . .
O4 S2 C6 105.2(2) . .
O6 S2 C6 102.3(2) . .
O8 S3 O9 114.4(2) . .
O8 S3 O7 113.6(2) . .
O9 S3 O7 112.7(2) . .
O8 S3 C15 106.0(2) . .
O9 S3 C15 104.5(2) . .
O7 S3 C15 104.32(18) . .
S1 O1 Cu1 112.59(18) . .
S2 O6 Cu1 119.88(19) . .
S3 O7 Cu1 115.83(17) . .
C5 N1 C1 116.9(4) . .
C5 N1 Cu1 122.8(3) . .
C1 N1 Cu1 119.1(3) . .
C6 N2 C10 117.5(4) . .
C6 N2 Cu1 115.7(3) . .
C10 N2 Cu1 126.2(3) . .
C15 N3 C11 117.6(4) . .
C15 N3 Cu1 119.4(3) . .
C11 N3 Cu1 122.2(3) . .
C20 N4 C16 117.4(3) . .
C20 N4 Cu2 123.1(3) . .
C16 N4 Cu2 119.5(3) . .
C26 N5 C30 116.8(3) . .
C26 N5 Cu2 123.0(2) . .
C30 N5 Cu2 120.2(3) . .
C35 N6 C31 116.1(3) . .
C35 N6 Cu2 122.1(3) . .
C31 N6 Cu2 121.7(3) . .
C23 N7 C24 117.4(3) . .
C23 N7 Cu2 121.5(3) . 2_545
C24 N7 Cu2 121.0(3) . 2_545
O12 N8 O10 123.3(4) . .
O12 N8 O11 118.2(4) . .
O10 N8 O11 118.4(5) . .
N1 C1 C2 123.6(4) . .
N1 C1 S1 115.8(3) . .
C2 C1 S1 120.4(4) . .
C1 C2 C3 118.3(5) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 119.1(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 122.6(5) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 C7 123.3(5) . .
N2 C6 S2 116.5(3) . .
C7 C6 S2 120.2(4) . .
C6 C7 C8 118.3(5) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C9 C8 C7 119.2(6) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 119.4(6) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N2 C10 C9 122.4(5) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
N3 C11 C12 122.3(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 119.3(4) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 118.4(4) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
N3 C15 C14 123.3(4) . .
N3 C15 S3 117.5(3) . .
C14 C15 S3 119.1(3) . .
N4 C16 C17 123.6(4) . .
N4 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C19 C18 C17 117.0(4) . .
C19 C18 C21 121.5(4) . .
C17 C18 C21 121.5(4) . .
C20 C19 C18 119.8(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N4 C20 C19 122.9(4) . .
N4 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C25 C21 C22 117.2(3) . .
C25 C21 C18 121.6(4) . .
C22 C21 C18 121.2(4) . .
C23 C22 C21 119.5(4) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N7 C23 C22 123.0(4) . .
N7 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
N7 C24 C25 123.4(4) . .
N7 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C24 C25 C21 119.4(4) . .
C24 C25 H25 120.3 . .
C21 C25 H25 120.3 . .
N5 C26 C27 123.4(3) . .
N5 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
C26 C27 C28 120.2(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 116.2(3) . .
C27 C28 C28 121.9(4) . 3_676
C29 C28 C28 121.9(4) . 3_676
C30 C29 C28 120.5(3) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
N5 C30 C29 122.9(4) . .
N5 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
N6 C31 C32 123.4(4) . .
N6 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C31 C32 C33 120.3(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 116.0(4) . .
C32 C33 C33 122.4(4) . 3_666
C34 C33 C33 121.6(5) . 3_666
C35 C34 C33 120.4(4) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
N6 C35 C34 123.8(4) . .
N6 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
Cu2 O1W H1WA 120.6 . .
Cu2 O1W H1WB 127.1 . .
H1WA O1W H1WB 109.4 . .
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 2.000(3) .
Cu1 N2 2.011(4) .
Cu1 O6 2.018(3) .
Cu1 N1 2.076(4) .
Cu1 O7 2.258(3) .
Cu1 O1 2.340(3) .
Cu2 N5 2.017(3) .
Cu2 N4 2.025(3) .
Cu2 N6 2.028(3) .
Cu2 N7 2.036(3) 2
Cu2 O1W 2.250(3) .
S1 O3 1.425(3) .
S1 O2 1.429(3) .
S1 O1 1.460(3) .
S1 C1 1.797(4) .
S2 O5 1.423(4) .
S2 O4 1.439(3) .
S2 O6 1.465(3) .
S2 C6 1.785(5) .
S3 O8 1.427(3) .
S3 O9 1.451(3) .
S3 O7 1.456(3) .
S3 C15 1.796(4) .
N1 C5 1.353(5) .
N1 C1 1.353(5) .
N2 C6 1.334(5) .
N2 C10 1.343(6) .
N3 C15 1.340(5) .
N3 C11 1.349(5) .
N4 C20 1.332(5) .
N4 C16 1.334(5) .
N5 C26 1.332(5) .
N5 C30 1.353(5) .
N6 C35 1.328(5) .
N6 C31 1.340(5) .
N7 C23 1.338(5) .
N7 C24 1.346(5) .
N7 Cu2 2.036(3) 2_545
N8 O12 1.222(5) .
N8 O10 1.232(5) .
N8 O11 1.251(5) .
C1 C2 1.368(6) .
C2 C3 1.387(7) .
C2 H2 0.9300 .
C3 C4 1.377(7) .
C3 H3 0.9300 .
C4 C5 1.370(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.379(7) .
C7 C8 1.379(8) .
C7 H7 0.9300 .
C8 C9 1.359(8) .
C8 H8 0.9300 .
C9 C10 1.380(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.374(6) .
C11 H11 0.9300 .
C12 C13 1.381(6) .
C12 H12 0.9300 .
C13 C14 1.372(6) .
C13 H13 0.9300 .
C14 C15 1.378(6) .
C14 H14 0.9300 .
C16 C17 1.365(5) .
C16 H16 0.9300 .
C17 C18 1.398(6) .
C17 H17 0.9300 .
C18 C19 1.382(6) .
C18 C21 1.485(5) .
C19 C20 1.378(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C25 1.396(6) .
C21 C22 1.398(6) .
C22 C23 1.373(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.364(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.370(5) .
C26 H26 0.9300 .
C27 C28 1.387(5) .
C27 H27 0.9300 .
C28 C29 1.392(5) .
C28 C28 1.487(7) 3_676
C29 C30 1.361(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.370(5) .
C31 H31 0.9300 .
C32 C33 1.382(6) .
C32 H32 0.9300 .
C33 C34 1.382(6) .
C33 C33 1.489(7) 3_666
C34 C35 1.366(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
O1W H1WA 0.8352 .
O1W H1WB 0.8327 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
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 0.84 1.86 2.678(5) 166.2 .
O1W H1WB O11 0.83 1.95 2.784(5) 174.2 4_576
O2W H2WA O1 0.85 2.02 2.833(5) 159.8 2
O2W H2WB O4 0.85 2.04 2.875(6) 167.0 2
O2W H2WB S2 0.85 2.96 3.666(5) 141.5 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 83.3(2) . .
O2 S1 O1 Cu1 -144.0(2) . .
C1 S1 O1 Cu1 -29.3(3) . .
N3 Cu1 O1 S1 111.3(2) . .
N2 Cu1 O1 S1 -79.1(2) . .
O6 Cu1 O1 S1 -163.2(2) . .
N1 Cu1 O1 S1 19.3(2) . .
O7 Cu1 O1 S1 57.7(15) . .
O5 S2 O6 Cu1 110.8(3) . .
O4 S2 O6 Cu1 -116.8(3) . .
C6 S2 O6 Cu1 -4.7(3) . .
N3 Cu1 O6 S2 -158.7(2) . .
N2 Cu1 O6 S2 8.3(2) . .
N1 Cu1 O6 S2 117.6(6) . .
O7 Cu1 O6 S2 -77.4(2) . .
O1 Cu1 O6 S2 105.9(2) . .
O8 S3 O7 Cu1 119.4(2) . .
O9 S3 O7 Cu1 -108.4(2) . .
C15 S3 O7 Cu1 4.4(3) . .
N3 Cu1 O7 S3 0.5(2) . .
N2 Cu1 O7 S3 -168.2(2) . .
O6 Cu1 O7 S3 -84.3(2) . .
N1 Cu1 O7 S3 92.6(2) . .
O1 Cu1 O7 S3 54.7(15) . .
N3 Cu1 N1 C5 73.9(4) . .
N2 Cu1 N1 C5 -95.5(4) . .
O6 Cu1 N1 C5 156.8(5) . .
O7 Cu1 N1 C5 -8.2(4) . .
O1 Cu1 N1 C5 168.7(4) . .
N3 Cu1 N1 C1 -93.0(3) . .
N2 Cu1 N1 C1 97.6(3) . .
O6 Cu1 N1 C1 -10.0(8) . .
O7 Cu1 N1 C1 -175.1(3) . .
O1 Cu1 N1 C1 1.8(3) . .
N3 Cu1 N2 C6 42.3(7) . .
O6 Cu1 N2 C6 -10.3(3) . .
N1 Cu1 N2 C6 -178.5(3) . .
O7 Cu1 N2 C6 85.6(3) . .
O1 Cu1 N2 C6 -97.9(3) . .
N3 Cu1 N2 C10 -127.9(5) . .
O6 Cu1 N2 C10 179.4(4) . .
N1 Cu1 N2 C10 11.2(4) . .
O7 Cu1 N2 C10 -84.7(4) . .
O1 Cu1 N2 C10 91.8(4) . .
N2 Cu1 N3 C15 36.0(7) . .
O6 Cu1 N3 C15 88.5(3) . .
N1 Cu1 N3 C15 -103.8(3) . .
O7 Cu1 N3 C15 -7.7(3) . .
O1 Cu1 N3 C15 176.4(3) . .
N2 Cu1 N3 C11 -132.9(5) . .
O6 Cu1 N3 C11 -80.3(3) . .
N1 Cu1 N3 C11 87.4(3) . .
O7 Cu1 N3 C11 -176.5(3) . .
O1 Cu1 N3 C11 7.6(3) . .
N5 Cu2 N4 C20 -170.8(7) . .
N6 Cu2 N4 C20 105.1(3) . .
N7 Cu2 N4 C20 -84.9(3) 2 .
O1W Cu2 N4 C20 11.7(3) . .
N5 Cu2 N4 C16 7.7(10) . .
N6 Cu2 N4 C16 -76.4(3) . .
N7 Cu2 N4 C16 93.5(3) 2 .
O1W Cu2 N4 C16 -169.8(3) . .
N4 Cu2 N5 C26 50.2(9) . .
N6 Cu2 N5 C26 134.3(3) . .
N7 Cu2 N5 C26 -35.6(3) 2 .
O1W Cu2 N5 C26 -132.3(3) . .
N4 Cu2 N5 C30 -132.9(7) . .
N6 Cu2 N5 C30 -48.8(3) . .
N7 Cu2 N5 C30 141.3(3) 2 .
O1W Cu2 N5 C30 44.6(3) . .
N5 Cu2 N6 C35 -62.3(3) . .
N4 Cu2 N6 C35 109.1(3) . .
N7 Cu2 N6 C35 26.5(9) 2 .
O1W Cu2 N6 C35 -153.8(3) . .
N5 Cu2 N6 C31 113.6(3) . .
N4 Cu2 N6 C31 -75.1(3) . .
N7 Cu2 N6 C31 -157.7(6) 2 .
O1W Cu2 N6 C31 22.1(3) . .
C5 N1 C1 C2 -1.6(7) . .
Cu1 N1 C1 C2 166.0(4) . .
C5 N1 C1 S1 173.3(3) . .
Cu1 N1 C1 S1 -19.1(4) . .
O3 S1 C1 N1 -86.1(4) . .
O2 S1 C1 N1 152.4(3) . .
O1 S1 C1 N1 32.8(4) . .
O3 S1 C1 C2 89.0(4) . .
O2 S1 C1 C2 -32.5(4) . .
O1 S1 C1 C2 -152.1(4) . .
N1 C1 C2 C3 1.5(7) . .
S1 C1 C2 C3 -173.2(4) . .
C1 C2 C3 C4 0.3(7) . .
C2 C3 C4 C5 -1.7(8) . .
C1 N1 C5 C4 0.0(7) . .
Cu1 N1 C5 C4 -167.1(4) . .
C3 C4 C5 N1 1.6(8) . .
C10 N2 C6 C7 0.4(6) . .
Cu1 N2 C6 C7 -170.8(4) . .
C10 N2 C6 S2 -178.4(3) . .
Cu1 N2 C6 S2 10.4(4) . .
O5 S2 C6 N2 -123.7(4) . .
O4 S2 C6 N2 113.2(3) . .
O6 S2 C6 N2 -3.8(4) . .
O5 S2 C6 C7 57.5(5) . .
O4 S2 C6 C7 -65.6(4) . .
O6 S2 C6 C7 177.4(4) . .
N2 C6 C7 C8 0.7(8) . .
S2 C6 C7 C8 179.5(4) . .
C6 C7 C8 C9 -1.3(8) . .
C7 C8 C9 C10 0.9(8) . .
C6 N2 C10 C9 -0.8(7) . .
Cu1 N2 C10 C9 169.3(4) . .
C8 C9 C10 N2 0.2(8) . .
C15 N3 C11 C12 1.0(6) . .
Cu1 N3 C11 C12 170.0(3) . .
N3 C11 C12 C13 -0.7(7) . .
C11 C12 C13 C14 0.2(7) . .
C12 C13 C14 C15 -0.1(7) . .
C11 N3 C15 C14 -0.9(6) . .
Cu1 N3 C15 C14 -170.2(3) . .
C11 N3 C15 S3 -178.1(3) . .
Cu1 N3 C15 S3 12.5(4) . .
C13 C14 C15 N3 0.4(7) . .
C13 C14 C15 S3 177.7(3) . .
O8 S3 C15 N3 -130.9(3) . .
O9 S3 C15 N3 107.9(3) . .
O7 S3 C15 N3 -10.6(4) . .
O8 S3 C15 C14 51.7(4) . .
O9 S3 C15 C14 -69.5(4) . .
O7 S3 C15 C14 172.0(3) . .
C20 N4 C16 C17 0.5(6) . .
Cu2 N4 C16 C17 -178.1(3) . .
N4 C16 C17 C18 -1.5(7) . .
C16 C17 C18 C19 1.3(6) . .
C16 C17 C18 C21 -178.4(4) . .
C17 C18 C19 C20 -0.1(6) . .
C21 C18 C19 C20 179.6(4) . .
C16 N4 C20 C19 0.8(6) . .
Cu2 N4 C20 C19 179.3(3) . .
C18 C19 C20 N4 -1.0(6) . .
C19 C18 C21 C25 -27.4(6) . .
C17 C18 C21 C25 152.3(4) . .
C19 C18 C21 C22 152.7(4) . .
C17 C18 C21 C22 -27.7(6) . .
C25 C21 C22 C23 0.0(6) . .
C18 C21 C22 C23 180.0(4) . .
C24 N7 C23 C22 1.9(6) . .
Cu2 N7 C23 C22 -178.3(3) 2_545 .
C21 C22 C23 N7 -2.1(6) . .
C23 N7 C24 C25 0.2(6) . .
Cu2 N7 C24 C25 -179.5(3) 2_545 .
N7 C24 C25 C21 -2.2(6) . .
C22 C21 C25 C24 2.0(6) . .
C18 C21 C25 C24 -178.0(4) . .
C30 N5 C26 C27 0.7(6) . .
Cu2 N5 C26 C27 177.7(3) . .
N5 C26 C27 C28 -0.6(6) . .
C26 C27 C28 C29 0.5(6) . .
C26 C27 C28 C28 179.9(4) . 3_676
C27 C28 C29 C30 -0.6(6) . .
C28 C28 C29 C30 -180.0(4) 3_676 .
C26 N5 C30 C29 -0.8(6) . .
Cu2 N5 C30 C29 -177.9(3) . .
C28 C29 C30 N5 0.8(6) . .
C35 N6 C31 C32 -0.2(6) . .
Cu2 N6 C31 C32 -176.2(3) . .
N6 C31 C32 C33 0.2(7) . .
C31 C32 C33 C34 -0.4(6) . .
C31 C32 C33 C33 179.7(5) . 3_666
C32 C33 C34 C35 0.7(7) . .
C33 C33 C34 C35 -179.4(5) 3_666 .
C31 N6 C35 C34 0.5(7) . .
Cu2 N6 C35 C34 176.5(4) . .
C33 C34 C35 N6 -0.8(8) . .
