#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205411.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_7205411
loop_
_publ_author_name
'Zhang, Liang'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Cleaving the framework of CuX with a tetrapyrazolyl-based ligand to
 construct [CuX]n-based coordination polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1400
_journal_paper_doi               10.1039/c0ce00513d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C25 H32 Cu2 N10 S2'
_chemical_formula_sum            'C25 H32 Cu2 N10 S2'
_chemical_formula_weight         663.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.747(4)
_cell_length_b                   8.0550(16)
_cell_length_c                   20.321(4)
_cell_measurement_reflns_used    12340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      3.0102
_cell_volume                     2907.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16148
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.6388
_exptl_absorpt_correction_T_min  0.3929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5337
_reflns_number_total             6523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00513D.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2907.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.620092(18) 0.34714(4) 0.334269(17) 0.04059(13) Uani 1 1 d . . .
Cu2 Cu 0.357621(18) 0.23846(4) 0.161481(16) 0.03823(12) Uani 1 1 d . . .
C10 C 0.12224(14) 0.2411(3) 0.10526(13) 0.0335(5) Uani 1 1 d . . .
C12 C 0.35831(17) -0.1412(3) 0.13605(14) 0.0396(6) Uani 1 1 d . . .
C14 C 0.20666(13) 0.1107(3) 0.04315(11) 0.0249(5) Uani 1 1 d . . .
H14 H 0.1592 0.0623 0.0137 0.030 Uiso 1 1 calc R . .
C15 C 0.46380(15) 0.2151(3) 0.31167(13) 0.0336(5) Uani 1 1 d . . .
C16 C 0.50983(15) 0.3876(3) 0.18665(14) 0.0362(6) Uani 1 1 d . . .
C17 C 0.78176(13) 0.3790(3) 0.45489(12) 0.0266(5) Uani 1 1 d . . .
H17 H 0.8331 0.3975 0.4862 0.032 Uiso 1 1 calc R . .
C18 C 0.13662(16) 0.3472(3) 0.16056(14) 0.0375(6) Uani 1 1 d . . .
H18 H 0.1018 0.3889 0.1802 0.045 Uiso 1 1 calc R . .
C19 C 0.43961(19) -0.1549(4) 0.17774(17) 0.0581(9) Uani 1 1 d . . .
H19A H 0.4682 -0.0765 0.1608 0.087 Uiso 1 1 calc R . .
H19B H 0.4570 -0.2652 0.1736 0.087 Uiso 1 1 calc R . .
H19C H 0.4459 -0.1317 0.2256 0.087 Uiso 1 1 calc R . .
C20 C 0.84957(16) 0.2159(4) 0.38510(15) 0.0408(6) Uani 1 1 d . . .
C21 C 0.66455(17) 0.7118(3) 0.37440(14) 0.0389(6) Uani 1 1 d . . .
C22 C 0.23713(16) -0.1889(3) 0.08042(14) 0.0360(6) Uani 1 1 d . . .
C23 C 0.25900(18) 0.4825(4) 0.24234(14) 0.0475(7) Uani 1 1 d . . .
H23A H 0.3108 0.4826 0.2442 0.071 Uiso 1 1 calc R . .
H23B H 0.2550 0.4358 0.2845 0.071 Uiso 1 1 calc R . .
H23C H 0.2403 0.5943 0.2372 0.071 Uiso 1 1 calc R . .
C24 C 0.74590(19) 0.1498(3) 0.29993(14) 0.0410(7) Uani 1 1 d . . .
C25 C 0.05062(16) 0.1610(4) 0.06367(17) 0.0513(8) Uani 1 1 d . . .
H25A H 0.0456 0.1675 0.0152 0.077 Uiso 1 1 calc R . .
H25B H 0.0091 0.2171 0.0718 0.077 Uiso 1 1 calc R . .
H25C H 0.0509 0.0467 0.0771 0.077 Uiso 1 1 calc R . .
C26 C 0.92770(18) 0.2426(5) 0.43275(18) 0.0616(10) Uani 1 1 d . . .
H26A H 0.9404 0.3581 0.4328 0.092 Uiso 1 1 calc R . .
H26B H 0.9622 0.1779 0.4172 0.092 Uiso 1 1 calc R . .
H26C H 0.9308 0.2091 0.4789 0.092 Uiso 1 1 calc R . .
C27 C 0.30325(18) -0.2651(3) 0.11709(15) 0.0436(7) Uani 1 1 d . . .
H27 H 0.3102 -0.3776 0.1274 0.052 Uiso 1 1 calc R . .
C28 C 0.78607(16) 0.6894(3) 0.43397(13) 0.0371(6) Uani 1 1 d . . .
C29 C 0.21370(15) 0.3808(3) 0.18179(12) 0.0320(5) Uani 1 1 d . . .
C30 C 0.1604(2) -0.2582(4) 0.04963(18) 0.0519(8) Uani 1 1 d . . .
H30A H 0.1621 -0.3767 0.0548 0.078 Uiso 1 1 calc R . .
H30B H 0.1416 -0.2304 0.0012 0.078 Uiso 1 1 calc R . .
H30C H 0.1277 -0.2124 0.0729 0.078 Uiso 1 1 calc R . .
C31 C 0.5889(2) 0.7705(4) 0.33096(18) 0.0591(9) Uani 1 1 d . . .
H31A H 0.5903 0.7993 0.2855 0.089 Uiso 1 1 calc R . .
H31B H 0.5750 0.8663 0.3522 0.089 Uiso 1 1 calc R . .
H31C H 0.5526 0.6839 0.3271 0.089 Uiso 1 1 calc R . .
C32 C 0.73226(19) 0.7999(3) 0.40001(15) 0.0460(7) Uani 1 1 d . . .
H32 H 0.7390 0.9129 0.3947 0.055 Uiso 1 1 calc R . .
C33 C 0.82393(19) 0.1338(3) 0.32327(16) 0.0487(8) Uani 1 1 d . . .
H33 H 0.8530 0.0778 0.3010 0.058 Uiso 1 1 calc R . .
C34 C 0.6905(2) 0.0835(4) 0.23469(16) 0.0629(10) Uani 1 1 d . . .
H34A H 0.6403 0.0999 0.2361 0.094 Uiso 1 1 calc R . .
H34B H 0.6993 -0.0330 0.2308 0.094 Uiso 1 1 calc R . .
H34C H 0.6964 0.1409 0.1954 0.094 Uiso 1 1 calc R . .
C35 C 0.86874(18) 0.7114(4) 0.46807(17) 0.0555(8) Uani 1 1 d . . .
H35A H 0.8837 0.6598 0.5130 0.083 Uiso 1 1 calc R . .
H35B H 0.8804 0.8277 0.4731 0.083 Uiso 1 1 calc R . .
H35C H 0.8953 0.6608 0.4400 0.083 Uiso 1 1 calc R . .
C40 C 0.73873(13) 0.2845(3) 0.49610(11) 0.0247(4) Uani 1 1 d . . .
H40A H 0.6974 0.2253 0.4633 0.030 Uiso 1 1 calc R . .
H40B H 0.7723 0.2020 0.5247 0.030 Uiso 1 1 calc R . .
N1 N 0.72257(12) 0.2350(2) 0.34549(10) 0.0317(5) Uani 1 1 d . . .
N2 N 0.78734(12) 0.2757(3) 0.39770(10) 0.0312(4) Uani 1 1 d . . .
N3 N 0.67537(11) 0.5518(2) 0.39222(10) 0.0300(4) Uani 1 1 d . . .
N4 N 0.75040(11) 0.5399(2) 0.42907(10) 0.0276(4) Uani 1 1 d . . .
N5 N 0.32888(11) 0.0064(3) 0.11189(10) 0.0317(4) Uani 1 1 d . . .
N6 N 0.25485(11) -0.0250(2) 0.07745(10) 0.0276(4) Uani 1 1 d . . .
N7 N 0.24630(11) 0.3031(2) 0.14094(10) 0.0279(4) Uani 1 1 d . . .
N8 N 0.18900(11) 0.2181(2) 0.09385(10) 0.0263(4) Uani 1 1 d . . .
N9 N 0.55932(13) 0.3929(3) 0.23748(12) 0.0476(6) Uani 1 1 d . . .
N10 N 0.41310(14) 0.2134(3) 0.26136(12) 0.0455(6) Uani 1 1 d . . .
S3 S 0.43782(4) 0.38171(9) 0.11383(3) 0.04256(18) Uani 1 1 d . . .
S4 S 0.53723(4) 0.21630(10) 0.38344(3) 0.04278(19) 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N9 Cu1 N1 114.36(10) . . ?
N9 Cu1 N3 115.99(10) . . ?
N1 Cu1 N3 90.39(8) . . ?
N9 Cu1 S4 105.03(7) . . ?
N1 Cu1 S4 118.33(6) . . ?
N3 Cu1 S4 112.90(6) . . ?
N10 Cu2 N7 113.63(10) . . ?
N10 Cu2 N5 111.75(10) . . ?
N7 Cu2 N5 92.29(8) . . ?
N10 Cu2 S3 106.24(7) . . ?
N7 Cu2 S3 122.39(6) . . ?
N5 Cu2 S3 109.84(6) . . ?
N8 C10 C18 106.0(2) . . ?
N8 C10 C25 124.0(2) . . ?
C18 C10 C25 130.0(2) . . ?
N5 C12 C27 110.6(2) . . ?
N5 C12 C19 120.1(3) . . ?
C27 C12 C19 129.3(3) . . ?
N6 C14 N8 110.78(18) . . ?
N6 C14 C40 114.01(18) . 4_565 ?
N8 C14 C40 109.62(18) . 4_565 ?
N6 C14 H14 107.4 . . ?
N8 C14 H14 107.4 . . ?
C40 C14 H14 107.4 4_565 . ?
N10 C15 S4 179.3(3) . . ?
N9 C16 S3 179.2(3) . . ?
N4 C17 N2 110.20(18) . . ?
N4 C17 C40 114.63(18) . . ?
N2 C17 C40 109.59(18) . . ?
N4 C17 H17 107.4 . . ?
N2 C17 H17 107.4 . . ?
C40 C17 H17 107.4 . . ?
C10 C18 C29 106.7(2) . . ?
C10 C18 H18 126.7 . . ?
C29 C18 H18 126.7 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C33 105.9(3) . . ?
N2 C20 C26 123.4(3) . . ?
C33 C20 C26 130.7(3) . . ?
N3 C21 C32 110.3(2) . . ?
N3 C21 C31 120.0(3) . . ?
C32 C21 C31 129.6(3) . . ?
N6 C22 C27 105.4(2) . . ?
N6 C22 C30 124.2(2) . . ?
C27 C22 C30 130.4(2) . . ?
C29 C23 H23A 109.5 . . ?
C29 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C29 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C33 110.7(3) . . ?
N1 C24 C34 120.7(3) . . ?
C33 C24 C34 128.6(3) . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C12 106.9(2) . . ?
C22 C27 H27 126.6 . . ?
C12 C27 H27 126.6 . . ?
C32 C28 N4 105.9(2) . . ?
C32 C28 C35 130.6(3) . . ?
N4 C28 C35 123.4(3) . . ?
N7 C29 C18 110.6(2) . . ?
N7 C29 C23 121.1(2) . . ?
C18 C29 C23 128.3(2) . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C21 107.1(2) . . ?
C28 C32 H32 126.4 . . ?
C21 C32 H32 126.4 . . ?
C20 C33 C24 106.9(2) . . ?
C20 C33 H33 126.5 . . ?
C24 C33 H33 126.5 . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C40 C17 116.44(18) 4_666 . ?
C14 C40 H40A 108.2 4_666 . ?
C17 C40 H40A 108.2 . . ?
C14 C40 H40B 108.2 4_666 . ?
C17 C40 H40B 108.2 . . ?
H40A C40 H40B 107.3 . . ?
C24 N1 N2 104.7(2) . . ?
C24 N1 Cu1 130.4(2) . . ?
N2 N1 Cu1 122.80(15) . . ?
C20 N2 N1 111.7(2) . . ?
C20 N2 C17 129.5(2) . . ?
N1 N2 C17 118.73(19) . . ?
C21 N3 N4 104.8(2) . . ?
C21 N3 Cu1 126.95(18) . . ?
N4 N3 Cu1 119.26(14) . . ?
C28 N4 N3 111.8(2) . . ?
C28 N4 C17 129.0(2) . . ?
N3 N4 C17 119.14(18) . . ?
C12 N5 N6 104.9(2) . . ?
C12 N5 Cu2 126.89(18) . . ?
N6 N5 Cu2 118.16(15) . . ?
N5 N6 C22 112.2(2) . . ?
N5 N6 C14 118.90(18) . . ?
C22 N6 C14 128.9(2) . . ?
C29 N7 N8 104.82(19) . . ?
C29 N7 Cu2 128.97(17) . . ?
N8 N7 Cu2 122.11(14) . . ?
C10 N8 N7 111.84(19) . . ?
C10 N8 C14 129.1(2) . . ?
N7 N8 C14 118.93(18) . . ?
C16 N9 Cu1 159.4(2) . . ?
C15 N10 Cu2 157.8(2) . . ?
C16 S3 Cu2 95.31(9) . . ?
C15 S4 Cu1 96.00(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N9 1.967(2) . ?
Cu1 N1 2.068(2) . ?
Cu1 N3 2.097(2) . ?
Cu1 S4 2.3485(9) . ?
Cu2 N10 1.972(2) . ?
Cu2 N7 2.060(2) . ?
Cu2 N5 2.110(2) . ?
Cu2 S3 2.3370(9) . ?
C10 N8 1.356(3) . ?
C10 C18 1.368(4) . ?
C10 C25 1.485(4) . ?
C12 N5 1.336(3) . ?
C12 C27 1.398(4) . ?
C12 C19 1.492(4) . ?
C14 N6 1.447(3) . ?
C14 N8 1.462(3) . ?
C14 C40 1.535(3) 4_565 ?
C14 H14 0.9800 . ?
C15 N10 1.152(3) . ?
C15 S4 1.654(3) . ?
C16 N9 1.147(3) . ?
C16 S3 1.654(3) . ?
C17 N4 1.451(3) . ?
C17 N2 1.460(3) . ?
C17 C40 1.538(3) . ?
C17 H17 0.9800 . ?
C18 C29 1.396(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.360(3) . ?
C20 C33 1.364(4) . ?
C20 C26 1.490(4) . ?
C21 N3 1.337(3) . ?
C21 C32 1.401(4) . ?
C21 C31 1.488(4) . ?
C22 N6 1.368(3) . ?
C22 C27 1.370(4) . ?
C22 C30 1.482(4) . ?
C23 C29 1.496(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.334(3) . ?
C24 C33 1.392(5) . ?
C24 C34 1.497(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 C32 1.357(4) . ?
C28 N4 1.365(3) . ?
C28 C35 1.492(4) . ?
C29 N7 1.334(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C40 C14 1.535(3) 4_666 ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N1 N2 1.372(3) . ?
N3 N4 1.369(3) . ?
N5 N6 1.363(3) . ?
N7 N8 1.372(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C10 C18 C29 -1.6(3) . . . . ?
C25 C10 C18 C29 178.0(3) . . . . ?
N6 C22 C27 C12 1.2(3) . . . . ?
C30 C22 C27 C12 -178.0(3) . . . . ?
N5 C12 C27 C22 -0.7(3) . . . . ?
C19 C12 C27 C22 178.5(3) . . . . ?
C10 C18 C29 N7 1.5(3) . . . . ?
C10 C18 C29 C23 -176.5(2) . . . . ?
N4 C28 C32 C21 -0.7(3) . . . . ?
C35 C28 C32 C21 176.4(3) . . . . ?
N3 C21 C32 C28 0.5(3) . . . . ?
C31 C21 C32 C28 -177.1(3) . . . . ?
N2 C20 C33 C24 1.0(3) . . . . ?
C26 C20 C33 C24 -178.7(3) . . . . ?
N1 C24 C33 C20 -1.4(3) . . . . ?
C34 C24 C33 C20 179.8(3) . . . . ?
N4 C17 C40 C14 -37.4(3) . . . 4_666 ?
N2 C17 C40 C14 -161.95(19) . . . 4_666 ?
C33 C24 N1 N2 1.1(3) . . . . ?
C34 C24 N1 N2 -179.9(2) . . . . ?
C33 C24 N1 Cu1 164.50(18) . . . . ?
C34 C24 N1 Cu1 -16.5(4) . . . . ?
N9 Cu1 N1 C24 -20.3(3) . . . . ?
N3 Cu1 N1 C24 -139.2(2) . . . . ?
S4 Cu1 N1 C24 104.3(2) . . . . ?
N9 Cu1 N1 N2 140.51(18) . . . . ?
N3 Cu1 N1 N2 21.55(18) . . . . ?
S4 Cu1 N1 N2 -94.92(17) . . . . ?
C33 C20 N2 N1 -0.3(3) . . . . ?
C26 C20 N2 N1 179.4(3) . . . . ?
C33 C20 N2 C17 -177.0(2) . . . . ?
C26 C20 N2 C17 2.7(4) . . . . ?
C24 N1 N2 C20 -0.5(3) . . . . ?
Cu1 N1 N2 C20 -165.47(17) . . . . ?
C24 N1 N2 C17 176.6(2) . . . . ?
Cu1 N1 N2 C17 11.6(3) . . . . ?
N4 C17 N2 C20 114.6(3) . . . . ?
C40 C17 N2 C20 -118.3(3) . . . . ?
N4 C17 N2 N1 -61.9(3) . . . . ?
C40 C17 N2 N1 65.1(3) . . . . ?
C32 C21 N3 N4 -0.1(3) . . . . ?
C31 C21 N3 N4 177.8(2) . . . . ?
C32 C21 N3 Cu1 -146.42(19) . . . . ?
C31 C21 N3 Cu1 31.5(4) . . . . ?
N9 Cu1 N3 C21 11.4(2) . . . . ?
N1 Cu1 N3 C21 128.9(2) . . . . ?
S4 Cu1 N3 C21 -109.9(2) . . . . ?
N9 Cu1 N3 N4 -130.66(17) . . . . ?
N1 Cu1 N3 N4 -13.13(17) . . . . ?
S4 Cu1 N3 N4 108.07(16) . . . . ?
C32 C28 N4 N3 0.7(3) . . . . ?
C35 C28 N4 N3 -176.7(2) . . . . ?
C32 C28 N4 C17 178.4(2) . . . . ?
C35 C28 N4 C17 1.0(4) . . . . ?
C21 N3 N4 C28 -0.3(3) . . . . ?
Cu1 N3 N4 C28 149.11(16) . . . . ?
C21 N3 N4 C17 -178.3(2) . . . . ?
Cu1 N3 N4 C17 -28.9(3) . . . . ?
N2 C17 N4 C28 -104.7(3) . . . . ?
C40 C17 N4 C28 131.1(2) . . . . ?
N2 C17 N4 N3 72.9(2) . . . . ?
C40 C17 N4 N3 -51.3(3) . . . . ?
C27 C12 N5 N6 -0.1(3) . . . . ?
C19 C12 N5 N6 -179.4(2) . . . . ?
C27 C12 N5 Cu2 144.0(2) . . . . ?
C19 C12 N5 Cu2 -35.3(4) . . . . ?
N10 Cu2 N5 C12 -16.7(2) . . . . ?
N7 Cu2 N5 C12 -133.3(2) . . . . ?
S3 Cu2 N5 C12 101.0(2) . . . . ?
N10 Cu2 N5 N6 123.28(17) . . . . ?
N7 Cu2 N5 N6 6.67(17) . . . . ?
S3 Cu2 N5 N6 -119.08(15) . . . . ?
C12 N5 N6 C22 0.9(3) . . . . ?
Cu2 N5 N6 C22 -146.97(16) . . . . ?
C12 N5 N6 C14 -178.5(2) . . . . ?
Cu2 N5 N6 C14 33.6(2) . . . . ?
C27 C22 N6 N5 -1.3(3) . . . . ?
C30 C22 N6 N5 177.9(2) . . . . ?
C27 C22 N6 C14 178.0(2) . . . . ?
C30 C22 N6 C14 -2.8(4) . . . . ?
N8 C14 N6 N5 -74.4(2) . . . . ?
C40 C14 N6 N5 49.8(3) 4_565 . . . ?
N8 C14 N6 C22 106.3(3) . . . . ?
C40 C14 N6 C22 -129.5(2) 4_565 . . . ?
C18 C29 N7 N8 -0.7(3) . . . . ?
C23 C29 N7 N8 177.4(2) . . . . ?
C18 C29 N7 Cu2 -157.78(18) . . . . ?
C23 C29 N7 Cu2 20.3(3) . . . . ?
N10 Cu2 N7 C29 24.4(2) . . . . ?
N5 Cu2 N7 C29 139.4(2) . . . . ?
S3 Cu2 N7 C29 -105.3(2) . . . . ?
N10 Cu2 N7 N8 -129.24(17) . . . . ?
N5 Cu2 N7 N8 -14.26(17) . . . . ?
S3 Cu2 N7 N8 101.05(16) . . . . ?
C18 C10 N8 N7 1.3(3) . . . . ?
C25 C10 N8 N7 -178.3(2) . . . . ?
C18 C10 N8 C14 177.0(2) . . . . ?
C25 C10 N8 C14 -2.7(4) . . . . ?
C29 N7 N8 C10 -0.4(3) . . . . ?
Cu2 N7 N8 C10 158.70(16) . . . . ?
C29 N7 N8 C14 -176.56(19) . . . . ?
Cu2 N7 N8 C14 -17.5(3) . . . . ?
N6 C14 N8 C10 -111.4(3) . . . . ?
C40 C14 N8 C10 121.9(2) 4_565 . . . ?
N6 C14 N8 N7 64.0(2) . . . . ?
C40 C14 N8 N7 -62.7(2) 4_565 . . . ?
S3 C16 N9 Cu1 79(21) . . . . ?
N1 Cu1 N9 C16 118.3(8) . . . . ?
N3 Cu1 N9 C16 -138.5(8) . . . . ?
S4 Cu1 N9 C16 -13.1(8) . . . . ?
S4 C15 N10 Cu2 -50(24) . . . . ?
N7 Cu2 N10 C15 -150.0(7) . . . . ?
N5 Cu2 N10 C15 107.2(7) . . . . ?
S3 Cu2 N10 C15 -12.6(7) . . . . ?
N9 C16 S3 Cu2 -70(21) . . . . ?
N10 Cu2 S3 C16 3.57(14) . . . . ?
N7 Cu2 S3 C16 136.35(12) . . . . ?
N5 Cu2 S3 C16 -117.45(12) . . . . ?
N10 C15 S4 Cu1 59(24) . . . . ?
N9 Cu1 S4 C15 2.07(13) . . . . ?
N1 Cu1 S4 C15 -126.97(12) . . . . ?
N3 Cu1 S4 C15 129.37(11) . . . . ?
