#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179935 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023071.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_7023071
loop_
_publ_author_name
'Li, Min'
'Zhao, Shan'
'Peng, Yan-Fen'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 A polythreading array formed by a (3,5)-connected 3D anionic network and
 1D cationic chains: synthesis, structure, and catalytic properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9771
_journal_page_last               9776
_journal_paper_doi               10.1039/c3dt50641j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C64 H82 Cu3 N18 O22 S2'
_chemical_formula_weight         1710.22
_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                106.273(6)
_cell_angle_beta                 100.855(5)
_cell_angle_gamma                105.968(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7970(6)
_cell_length_b                   14.1459(10)
_cell_length_c                   15.7820(9)
_cell_measurement_reflns_used    3128
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.5061
_cell_measurement_theta_min      3.1831
_cell_volume                     1933.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14256
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             887
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0521
_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)+(0.0375P)²+1.0303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                6161
_reflns_number_total             8260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50641j.txt
_cod_data_source_block           Cu-tmtz-SO3bdc
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               7023071
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 -0.19523(4) 0.89383(3) 0.92725(3) 0.01976(12) Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 0.5000 0.02151(15) Uani 1 2 d S
S1 S -0.02188(8) 0.48261(6) 0.70475(6) 0.02220(19) Uani 1 1 d .
O1 O -0.0563(2) 0.85018(18) 0.86639(15) 0.0236(5) Uani 1 1 d .
O2 O 0.1664(2) 0.95440(18) 0.96457(17) 0.0296(6) Uani 1 1 d .
O3 O 0.5944(2) 0.84864(18) 0.92721(16) 0.0242(5) Uani 1 1 d .
O4 O 0.5681(2) 0.7054(2) 0.81173(18) 0.0368(6) Uani 1 1 d .
O5 O -0.1283(3) 0.4568(2) 0.75497(18) 0.0359(6) Uani 1 1 d .
O6 O 0.0649(3) 0.41491(19) 0.69197(18) 0.0347(6) Uani 1 1 d .
O7 O -0.0931(3) 0.4931(2) 0.61876(17) 0.0355(6) Uani 1 1 d .
O8 O 0.5956(3) 0.4478(2) 0.59277(17) 0.0276(6) Uani 1 1 d D
H1W H 0.693(2) 0.463(3) 0.600(2) 0.033 Uiso 1 1 d D
H2W H 0.578(4) 0.465(3) 0.6468(16) 0.033 Uiso 1 1 d D
O9 O 0.5756(3) 0.3981(2) 0.38287(19) 0.0392(7) Uani 1 1 d D
H3W H 0.528(4) 0.361(3) 0.3255(15) 0.047 Uiso 1 1 d D
H4W H 0.662(3) 0.389(3) 0.397(3) 0.047 Uiso 1 1 d D
O10 O 0.8436(3) 0.3655(3) 0.4354(2) 0.0483(8) Uani 1 1 d D
H5W H 0.866(5) 0.403(3) 0.4952(15) 0.058 Uiso 1 1 d D
H6W H 0.902(4) 0.395(3) 0.407(3) 0.058 Uiso 1 1 d D
O11 O 0.6039(6) 0.5049(5) 0.7746(4) 0.0787(17) Uani 0.75 1 d P
O12 O 0.5114(13) 0.4956(9) 0.7491(7) 0.030(2) Uani 0.25 1 d P
N1 N -0.2545(3) 1.0132(2) 0.71910(19) 0.0226(6) Uani 1 1 d .
N2 N -0.3365(3) 1.0571(3) 0.7676(2) 0.0359(8) Uani 1 1 d .
N3 N -0.2415(3) 0.9610(2) 0.8362(2) 0.0241(6) Uani 1 1 d .
N4 N -0.0515(3) 0.7553(2) 1.1075(2) 0.0299(7) Uani 1 1 d .
N5 N -0.0994(4) 0.8218(3) 1.1643(2) 0.0416(9) Uani 1 1 d .
N6 N -0.1379(3) 0.8369(2) 1.02513(19) 0.0239(6) Uani 1 1 d .
N7 N 0.1186(3) 0.2679(2) 0.4778(2) 0.0257(6) Uani 1 1 d .
N8 N 0.1172(3) 0.2327(2) 0.3874(2) 0.0273(7) Uani 1 1 d .
N9 N 0.3075(3) 0.3832(2) 0.4678(2) 0.0224(6) Uani 1 1 d .
C1 C -0.3720(3) 1.0171(3) 0.5667(2) 0.0209(7) Uani 1 1 d .
C2 C -0.4662(3) 0.9150(3) 0.5147(2) 0.0212(7) Uani 1 1 d .
C3 C -0.5956(3) 0.8964(3) 0.4467(2) 0.0219(7) Uani 1 1 d .
C4 C -0.2295(3) 1.0350(3) 0.6368(2) 0.0266(8) Uani 1 1 d .
H4A H -0.1789 0.9897 0.6079 0.032 Uiso 1 1 calc R
H4B H -0.1641 1.1080 0.6553 0.032 Uiso 1 1 calc R
C5 C -0.4338(4) 0.8223(3) 0.5326(3) 0.0342(9) Uani 1 1 d .
H5A H -0.3278 0.8412 0.5579 0.051 Uiso 1 1 calc R
H5B H -0.4689 0.7630 0.4752 0.051 Uiso 1 1 calc R
H5C H -0.4840 0.8035 0.5760 0.051 Uiso 1 1 calc R
C6 C -0.6927(4) 0.7841(3) 0.3881(3) 0.0376(9) Uani 1 1 d .
H6A H -0.6428 0.7539 0.3460 0.056 Uiso 1 1 calc R
H6B H -0.7861 0.7831 0.3532 0.056 Uiso 1 1 calc R
H6C H -0.7111 0.7433 0.4276 0.056 Uiso 1 1 calc R
C7 C -0.3259(4) 1.0230(3) 0.8371(3) 0.0357(9) Uani 1 1 d .
H7A H -0.3725 1.0399 0.8832 0.043 Uiso 1 1 calc R
C8 C -0.1987(3) 0.9575(3) 0.7612(2) 0.0231(7) Uani 1 1 d .
H8A H -0.1374 0.9209 0.7407 0.028 Uiso 1 1 calc R
C9 C 0.0105(5) 0.5928(3) 1.0657(3) 0.0389(10) Uani 1 1 d .
C10 C 0.1353(5) 0.5864(3) 1.0375(3) 0.0451(11) Uani 1 1 d .
C11 C 0.1252(5) 0.4921(3) 0.9722(3) 0.0436(11) Uani 1 1 d .
C12 C 0.0199(5) 0.6890(3) 1.1427(3) 0.0418(10) Uani 1 1 d .
H12A H -0.0284 0.6666 1.1863 0.050 Uiso 1 1 calc R
H12B H 0.1242 0.7305 1.1759 0.050 Uiso 1 1 calc R
C13 C 0.2785(6) 0.6789(4) 1.0763(4) 0.0804(17) Uani 1 1 d .
H13A H 0.2569 0.7435 1.0890 0.121 Uiso 1 1 calc R
H13B H 0.3349 0.6752 1.0319 0.121 Uiso 1 1 calc R
H13C H 0.3357 0.6775 1.1329 0.121 Uiso 1 1 calc R
C14 C 0.2609(5) 0.4822(4) 0.9435(4) 0.0602(13) Uani 1 1 d .
H14A H 0.3258 0.4705 0.9910 0.090 Uiso 1 1 calc R
H14B H 0.3131 0.5462 0.9349 0.090 Uiso 1 1 calc R
H14C H 0.2309 0.4234 0.8861 0.090 Uiso 1 1 calc R
C15 C -0.1510(4) 0.8683(3) 1.1111(3) 0.0373(10) Uani 1 1 d .
H15A H -0.1936 0.9192 1.1313 0.045 Uiso 1 1 calc R
C16 C -0.0739(4) 0.7658(3) 1.0258(2) 0.0277(8) Uani 1 1 d .
H16A H -0.0483 0.7283 0.9757 0.033 Uiso 1 1 calc R
C17 C 0.0048(4) 0.1006(3) 0.5037(3) 0.0281(8) Uani 1 1 d .
C18 C 0.1104(4) 0.0886(3) 0.5695(3) 0.0280(8) Uani 1 1 d .
C19 C 0.1047(4) -0.0130(3) 0.5665(3) 0.0302(8) Uani 1 1 d .
C20 C 0.0043(4) 0.2100(3) 0.5116(3) 0.0327(9) Uani 1 1 d .
H20A H -0.0934 0.2042 0.4766 0.039 Uiso 1 1 calc R
H20B H 0.0198 0.2504 0.5764 0.039 Uiso 1 1 calc R
C21 C 0.2293(4) 0.1827(3) 0.6448(3) 0.0416(10) Uani 1 1 d .
H21A H 0.2101 0.1873 0.7036 0.062 Uiso 1 1 calc R
H21B H 0.2290 0.2460 0.6323 0.062 Uiso 1 1 calc R
H21C H 0.3253 0.1753 0.6467 0.062 Uiso 1 1 calc R
C22 C 0.2173(4) -0.0258(3) 0.6388(3) 0.0432(10) Uani 1 1 d .
H22A H 0.1773 -0.0939 0.6443 0.065 Uiso 1 1 calc R
H22B H 0.2391 0.0291 0.6977 0.065 Uiso 1 1 calc R
H22C H 0.3076 -0.0206 0.6207 0.065 Uiso 1 1 calc R
C23 C 0.2326(3) 0.3051(3) 0.3855(2) 0.0250(8) Uani 1 1 d .
H23A H 0.2610 0.3030 0.3315 0.030 Uiso 1 1 calc R
C24 C 0.2311(4) 0.3569(3) 0.5235(3) 0.0253(8) Uani 1 1 d .
H24A H 0.2535 0.3959 0.5865 0.030 Uiso 1 1 calc R
C25 C 0.1425(3) 0.7899(2) 0.8604(2) 0.0176(7) Uani 1 1 d .
C26 C 0.2955(3) 0.8128(3) 0.8793(2) 0.0201(7) Uani 1 1 d .
H26A H 0.3606 0.8809 0.9166 0.024 Uiso 1 1 calc R
C27 C 0.3517(3) 0.7357(3) 0.8434(2) 0.0204(7) Uani 1 1 d .
C28 C 0.2559(3) 0.6342(3) 0.7897(2) 0.0208(7) Uani 1 1 d .
H28A H 0.2939 0.5818 0.7651 0.025 Uiso 1 1 calc R
C29 C 0.1039(3) 0.6109(2) 0.7726(2) 0.0182(7) Uani 1 1 d .
C30 C 0.0478(3) 0.6888(2) 0.8064(2) 0.0182(7) Uani 1 1 d .
H30A H -0.0554 0.6731 0.7925 0.022 Uiso 1 1 calc R
C31 C 0.0821(3) 0.8738(3) 0.9013(2) 0.0196(7) Uani 1 1 d .
C32 C 0.5175(3) 0.7643(3) 0.8617(2) 0.0237(8) Uani 1 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 0.0000 0.0000 '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'
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'
N N 0.0061 0.0033 '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 O3 142.68(10) . 1_455
O1 Cu1 N3 89.47(10) . .
O3 Cu1 N3 90.39(10) 1_455 .
O1 Cu1 N6 91.03(10) . .
O3 Cu1 N6 91.82(10) 1_455 .
N3 Cu1 N6 175.66(13) . .
O1 Cu1 O2 130.82(9) . 2_577
O3 Cu1 O2 86.38(9) 1_455 2_577
N3 Cu1 O2 86.31(11) . 2_577
N6 Cu1 O2 90.10(10) . 2_577
N9 Cu2 N9 180.0(2) . 2_666
N9 Cu2 O8 90.93(10) . .
N9 Cu2 O8 89.07(10) 2_666 .
N9 Cu2 O8 89.07(10) . 2_666
N9 Cu2 O8 90.93(10) 2_666 2_666
O8 Cu2 O8 180.000(1) . 2_666
N9 Cu2 O9 88.39(11) . 2_666
N9 Cu2 O9 91.61(11) 2_666 2_666
O8 Cu2 O9 88.83(10) . 2_666
O8 Cu2 O9 91.17(10) 2_666 2_666
N9 Cu2 O9 91.61(11) . .
N9 Cu2 O9 88.39(11) 2_666 .
O8 Cu2 O9 91.17(10) . .
O8 Cu2 O9 88.83(10) 2_666 .
O9 Cu2 O9 180.000(1) 2_666 .
O6 S1 O5 114.19(15) . .
O6 S1 O7 113.45(16) . .
O5 S1 O7 110.96(15) . .
O6 S1 C29 106.82(14) . .
O5 S1 C29 106.26(15) . .
O7 S1 C29 104.31(14) . .
C31 O1 Cu1 127.4(2) . .
C31 O2 Cu1 148.1(2) . 2_577
C32 O3 Cu1 111.69(19) . 1_655
Cu2 O8 H1W 113(2) . .
Cu2 O8 H2W 116(2) . .
H1W O8 H2W 110(3) . .
Cu2 O9 H3W 130(3) . .
Cu2 O9 H4W 120(3) . .
H3W O9 H4W 110(4) . .
H5W O10 H6W 114(4) . .
C8 N1 N2 109.9(3) . .
C8 N1 C4 128.4(3) . .
N2 N1 C4 121.6(2) . .
C7 N2 N1 102.7(3) . .
C8 N3 C7 103.3(3) . .
C8 N3 Cu1 129.2(2) . .
C7 N3 Cu1 127.5(2) . .
C16 N4 N5 110.0(3) . .
C16 N4 C12 130.3(3) . .
N5 N4 C12 119.7(3) . .
C15 N5 N4 102.4(3) . .
C16 N6 C15 103.0(3) . .
C16 N6 Cu1 130.9(2) . .
C15 N6 Cu1 126.0(2) . .
C24 N7 N8 109.8(3) . .
C24 N7 C20 128.9(3) . .
N8 N7 C20 121.2(3) . .
C23 N8 N7 102.4(3) . .
C24 N9 C23 103.2(3) . .
C24 N9 Cu2 128.3(2) . .
C23 N9 Cu2 128.1(2) . .
C2 C1 C3 121.0(3) . 2_476
C2 C1 C4 119.2(3) . .
C3 C1 C4 119.8(3) 2_476 .
C1 C2 C3 120.3(3) . .
C1 C2 C5 120.6(3) . .
C3 C2 C5 119.1(3) . .
C2 C3 C1 118.7(3) . 2_476
C2 C3 C6 119.1(3) . .
C1 C3 C6 122.2(3) 2_476 .
N1 C4 C1 112.9(3) . .
N1 C4 H4A 109.0 . .
C1 C4 H4A 109.0 . .
N1 C4 H4B 109.0 . .
C1 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 N3 114.0(3) . .
N2 C7 H7A 123.0 . .
N3 C7 H7A 123.0 . .
N3 C8 N1 110.1(3) . .
N3 C8 H8A 124.9 . .
N1 C8 H8A 124.9 . .
C10 C9 C11 121.1(4) . 2_567
C10 C9 C12 120.7(4) . .
C11 C9 C12 118.1(4) 2_567 .
C9 C10 C11 118.7(4) . .
C9 C10 C13 120.7(4) . .
C11 C10 C13 120.5(4) . .
C10 C11 C9 120.1(4) . 2_567
C10 C11 C14 119.5(4) . .
C9 C11 C14 120.4(4) 2_567 .
N4 C12 C9 111.9(3) . .
N4 C12 H12A 109.2 . .
C9 C12 H12A 109.2 . .
N4 C12 H12B 109.2 . .
C9 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C15 N6 114.6(3) . .
N5 C15 H15A 122.7 . .
N6 C15 H15A 122.7 . .
N4 C16 N6 110.0(3) . .
N4 C16 H16A 125.0 . .
N6 C16 H16A 125.0 . .
C19 C17 C18 121.0(3) 2_556 .
C19 C17 C20 119.5(3) 2_556 .
C18 C17 C20 119.4(3) . .
C17 C18 C19 119.7(3) . .
C17 C18 C21 121.2(3) . .
C19 C18 C21 119.1(3) . .
C17 C19 C18 119.3(3) 2_556 .
C17 C19 C22 121.1(3) 2_556 .
C18 C19 C22 119.6(3) . .
N7 C20 C17 113.6(3) . .
N7 C20 H20A 108.9 . .
C17 C20 H20A 108.9 . .
N7 C20 H20B 108.9 . .
C17 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 N9 114.4(3) . .
N8 C23 H23A 122.8 . .
N9 C23 H23A 122.8 . .
N9 C24 N7 110.2(3) . .
N9 C24 H24A 124.9 . .
N7 C24 H24A 124.9 . .
C30 C25 C26 119.2(3) . .
C30 C25 C31 120.7(3) . .
C26 C25 C31 120.0(3) . .
C27 C26 C25 120.3(3) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C26 C27 C28 120.1(3) . .
C26 C27 C32 118.9(3) . .
C28 C27 C32 121.0(3) . .
C29 C28 C27 119.6(3) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C30 C29 C28 120.2(3) . .
C30 C29 S1 118.7(2) . .
C28 C29 S1 121.0(2) . .
C29 C30 C25 120.5(3) . .
C29 C30 H30A 119.8 . .
C25 C30 H30A 119.8 . .
O2 C31 O1 127.0(3) . .
O2 C31 C25 118.9(3) . .
O1 C31 C25 114.1(3) . .
O4 C32 O3 125.1(3) . .
O4 C32 C27 119.4(3) . .
O3 C32 C27 115.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.944(2) .
Cu1 O3 1.982(2) 1_455
Cu1 N3 1.982(3) .
Cu1 N6 1.992(3) .
Cu1 O2 2.244(2) 2_577
Cu2 N9 2.000(3) .
Cu2 N9 2.000(3) 2_666
Cu2 O8 2.009(2) .
Cu2 O8 2.009(2) 2_666
Cu2 O9 2.378(3) 2_666
Cu2 O9 2.378(3) .
S1 O6 1.444(2) .
S1 O5 1.453(3) .
S1 O7 1.471(2) .
S1 C29 1.773(3) .
O1 C31 1.273(4) .
O2 C31 1.229(4) .
O2 Cu1 2.244(2) 2_577
O3 C32 1.257(4) .
O3 Cu1 1.982(2) 1_655
O4 C32 1.253(4) .
O8 H1W 0.893(18) .
O8 H2W 0.881(18) .
O9 H3W 0.867(19) .
O9 H4W 0.885(18) .
O10 H5W 0.893(19) .
O10 H6W 0.880(19) .
O11 O12 0.876(10) .
N1 C8 1.324(4) .
N1 N2 1.363(4) .
N1 C4 1.464(4) .
N2 C7 1.314(4) .
N3 C8 1.322(4) .
N3 C7 1.360(4) .
N4 C16 1.322(4) .
N4 N5 1.357(4) .
N4 C12 1.478(4) .
N5 C15 1.314(4) .
N6 C16 1.326(4) .
N6 C15 1.346(4) .
N7 C24 1.323(4) .
N7 N8 1.370(4) .
N7 C20 1.475(4) .
N8 C23 1.312(4) .
N9 C24 1.323(4) .
N9 C23 1.356(4) .
C1 C2 1.389(5) .
C1 C3 1.406(4) 2_476
C1 C4 1.518(4) .
C2 C3 1.405(4) .
C2 C5 1.517(4) .
C3 C1 1.406(4) 2_476
C3 C6 1.516(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 H7A 0.9400 .
C8 H8A 0.9400 .
C9 C10 1.395(6) .
C9 C11 1.410(6) 2_567
C9 C12 1.516(5) .
C10 C11 1.403(6) .
C10 C13 1.507(7) .
C11 C9 1.410(6) 2_567
C11 C14 1.513(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 C19 1.402(5) 2_556
C17 C18 1.403(5) .
C17 C20 1.518(5) .
C18 C19 1.410(5) .
C18 C21 1.510(5) .
C19 C17 1.402(5) 2_556
C19 C22 1.518(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 C30 1.386(4) .
C25 C26 1.397(4) .
C25 C31 1.509(4) .
C26 C27 1.384(4) .
C26 H26A 0.9400 .
C27 C28 1.392(4) .
C27 C32 1.511(4) .
C28 C29 1.388(4) .
C28 H28A 0.9400 .
C29 C30 1.384(4) .
C30 H30A 0.9400 .
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
O8 H1W O7 0.893(18) 1.970(19) 2.862(3) 178(3) 1_655
O8 H2W O11 0.881(18) 1.88(2) 2.733(6) 162(3) .
O8 H2W O12 0.881(18) 1.84(2) 2.713(10) 171(3) .
O9 H3W O4 0.867(19) 2.02(2) 2.877(4) 171(4) 2_666
O9 H4W O10 0.885(18) 1.919(19) 2.803(4) 175(4) .
O10 H5W O7 0.893(19) 1.90(2) 2.793(4) 174(4) 1_655
O10 H6W O7 0.880(19) 2.28(2) 3.123(4) 161(4) 2_666
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 Cu1 O1 C31 -149.6(2) 1_455 .
N3 Cu1 O1 C31 120.4(3) . .
N6 Cu1 O1 C31 -55.3(3) . .
O2 Cu1 O1 C31 35.7(3) 2_577 .
C8 N1 N2 C7 -0.8(4) . .
C4 N1 N2 C7 -176.9(3) . .
O1 Cu1 N3 C8 7.2(3) . .
O3 Cu1 N3 C8 -135.5(3) 1_455 .
O2 Cu1 N3 C8 138.2(3) 2_577 .
O1 Cu1 N3 C7 -172.4(3) . .
O3 Cu1 N3 C7 44.9(3) 1_455 .
O2 Cu1 N3 C7 -41.4(3) 2_577 .
C16 N4 N5 C15 0.9(4) . .
C12 N4 N5 C15 178.3(4) . .
O1 Cu1 N6 C16 -20.9(3) . .
O3 Cu1 N6 C16 121.8(3) 1_455 .
O2 Cu1 N6 C16 -151.8(3) 2_577 .
O1 Cu1 N6 C15 155.7(3) . .
O3 Cu1 N6 C15 -61.5(3) 1_455 .
O2 Cu1 N6 C15 24.9(3) 2_577 .
C24 N7 N8 C23 0.2(3) . .
C20 N7 N8 C23 179.1(3) . .
O8 Cu2 N9 C24 54.3(3) . .
O8 Cu2 N9 C24 -125.7(3) 2_666 .
O9 Cu2 N9 C24 -34.5(3) 2_666 .
O9 Cu2 N9 C24 145.5(3) . .
O8 Cu2 N9 C23 -117.6(3) . .
O8 Cu2 N9 C23 62.4(3) 2_666 .
O9 Cu2 N9 C23 153.5(3) 2_666 .
O9 Cu2 N9 C23 -26.5(3) . .
C3 C1 C2 C3 0.6(5) 2_476 .
C4 C1 C2 C3 -177.3(3) . .
C3 C1 C2 C5 -177.3(3) 2_476 .
C4 C1 C2 C5 4.7(5) . .
C1 C2 C3 C1 -0.6(5) . 2_476
C5 C2 C3 C1 177.4(3) . 2_476
C1 C2 C3 C6 177.2(3) . .
C5 C2 C3 C6 -4.8(5) . .
C8 N1 C4 C1 132.9(3) . .
N2 N1 C4 C1 -51.8(4) . .
C2 C1 C4 N1 -73.7(4) . .
C3 C1 C4 N1 108.3(3) 2_476 .
N1 N2 C7 N3 0.5(5) . .
C8 N3 C7 N2 -0.1(5) . .
Cu1 N3 C7 N2 179.6(3) . .
C7 N3 C8 N1 -0.5(4) . .
Cu1 N3 C8 N1 179.8(2) . .
N2 N1 C8 N3 0.8(4) . .
C4 N1 C8 N3 176.6(3) . .
C11 C9 C10 C11 -1.9(6) 2_567 .
C12 C9 C10 C11 174.1(3) . .
C11 C9 C10 C13 178.0(4) 2_567 .
C12 C9 C10 C13 -6.0(6) . .
C9 C10 C11 C9 1.9(6) . 2_567
C13 C10 C11 C9 -178.0(4) . 2_567
C9 C10 C11 C14 -177.7(3) . .
C13 C10 C11 C14 2.5(6) . .
C16 N4 C12 C9 -25.9(6) . .
N5 N4 C12 C9 157.3(4) . .
C10 C9 C12 N4 106.2(4) . .
C11 C9 C12 N4 -77.6(4) 2_567 .
N4 N5 C15 N6 -0.7(5) . .
C16 N6 C15 N5 0.2(5) . .
Cu1 N6 C15 N5 -177.2(3) . .
N5 N4 C16 N6 -0.8(4) . .
C12 N4 C16 N6 -177.9(4) . .
C15 N6 C16 N4 0.4(4) . .
Cu1 N6 C16 N4 177.6(2) . .
C19 C17 C18 C19 -1.4(5) 2_556 .
C20 C17 C18 C19 175.3(3) . .
C19 C17 C18 C21 179.5(3) 2_556 .
C20 C17 C18 C21 -3.8(5) . .
C17 C18 C19 C17 1.4(5) . 2_556
C21 C18 C19 C17 -179.5(3) . 2_556
C17 C18 C19 C22 -178.9(3) . .
C21 C18 C19 C22 0.2(5) . .
C24 N7 C20 C17 -118.3(4) . .
N8 N7 C20 C17 63.0(4) . .
C19 C17 C20 N7 -104.0(4) 2_556 .
C18 C17 C20 N7 79.1(4) . .
N7 N8 C23 N9 0.3(3) . .
C24 N9 C23 N8 -0.7(3) . .
Cu2 N9 C23 N8 172.8(2) . .
C23 N9 C24 N7 0.8(3) . .
Cu2 N9 C24 N7 -172.7(2) . .
N8 N7 C24 N9 -0.7(3) . .
C20 N7 C24 N9 -179.5(3) . .
C30 C25 C26 C27 0.9(5) . .
C31 C25 C26 C27 178.8(3) . .
C25 C26 C27 C28 -1.3(5) . .
C25 C26 C27 C32 177.3(3) . .
C26 C27 C28 C29 -0.2(5) . .
C32 C27 C28 C29 -178.8(3) . .
C27 C28 C29 C30 2.1(5) . .
C27 C28 C29 S1 -179.9(2) . .
O6 S1 C29 C30 -170.9(2) . .
O5 S1 C29 C30 -48.6(3) . .
O7 S1 C29 C30 68.7(3) . .
O6 S1 C29 C28 11.1(3) . .
O5 S1 C29 C28 133.3(3) . .
O7 S1 C29 C28 -109.3(3) . .
C28 C29 C30 C25 -2.5(5) . .
S1 C29 C30 C25 179.4(2) . .
C26 C25 C30 C29 1.0(5) . .
C31 C25 C30 C29 -176.9(3) . .
Cu1 O2 C31 O1 5.3(7) 2_577 .
Cu1 O2 C31 C25 -172.5(3) 2_577 .
Cu1 O1 C31 O2 -29.2(5) . .
Cu1 O1 C31 C25 148.7(2) . .
C30 C25 C31 O2 163.7(3) . .
C26 C25 C31 O2 -14.1(4) . .
C30 C25 C31 O1 -14.3(4) . .
C26 C25 C31 O1 167.8(3) . .
Cu1 O3 C32 O4 11.6(4) 1_655 .
Cu1 O3 C32 C27 -167.4(2) 1_655 .
C26 C27 C32 O4 -161.5(3) . .
C28 C27 C32 O4 17.1(5) . .
C26 C27 C32 O3 17.5(4) . .
C28 C27 C32 O3 -163.9(3) . .
