#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102079.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_8102079
loop_
_publ_author_name
'Zheng, X.-F.'
'Wan, X.-S.'
'Liu, W.'
'Niu, C.-Y.'
'Kou, C.-H.'
_publ_contact_author
;
  C. Y. Niu
;
_publ_section_title
;
Crystal structure of bis(2,5-bis(2-pyridyl)-1,3,4-thiadiazole)-bis
(perchlorato)copper(II), Cu(C₁₂H₈N₄S)₂(ClO₄)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               544
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C24 H16 Cl2 Cu N8 O8 S2'
_chemical_formula_structural     Cu(C12H8N4S)2(ClO4)2
_chemical_formula_sum            'C24 H16 Cl2 Cu N8 O8 S2'
_chemical_formula_weight         743.01
_chemical_name_systematic
;
bis(2,5-bis(2-pyridyl)-1,3,4-thiadiazole)bis(perchlorato)copper(II) 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4224(12)
_cell_length_b                   8.9970(7)
_cell_length_c                   19.6360(15)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.36
_cell_volume                     2896.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega/phi
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24855
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+2.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5036
_reflns_number_total             6661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1924.cff
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102079
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26150(2) 0.48653(4) -0.000845(16) 0.03524(13) Uani 1 4 e d U . .
Cl1 Cl 0.14664(5) 0.24510(10) -0.10480(4) 0.0505(2) Uani 1 4 e d U . .
Cl2 Cl 0.34185(6) 0.77061(10) 0.10816(5) 0.0536(2) Uani 1 4 e d U . .
S1 S 0.36793(5) 0.21898(9) 0.17003(4) 0.0426(2) Uani 1 4 e d U . .
S2 S 0.15683(5) 0.75346(9) -0.17247(4) 0.04122(19) Uani 1 4 e d U . .
O1 O 0.2011(2) 0.2660(3) -0.04692(16) 0.0858(10) Uani 1 4 e d U . .
O2 O 0.1396(3) 0.0951(4) -0.1175(2) 0.1242(16) Uani 1 4 e d U . .
O3 O 0.1795(3) 0.3178(5) -0.16055(16) 0.1123(15) Uani 1 4 e d U . .
O4 O 0.0740(3) 0.3070(8) -0.0884(3) 0.190(3) Uani 1 4 e d U . .
O5 O 0.3486(3) 0.6769(4) 0.05288(18) 0.1162(16) Uani 1 4 e d U . .
O6 O 0.3101(4) 0.6969(6) 0.16197(17) 0.162(3) Uani 1 4 e d U . .
O7 O 0.4155(3) 0.8401(5) 0.1250(2) 0.1340(17) Uani 1 4 e d U . .
O8 O 0.2911(4) 0.8844(8) 0.0869(4) 0.225(3) Uani 1 4 e d U . .
N1 N -0.00120(16) 0.8875(3) -0.18168(14) 0.0489(7) Uani 1 4 e d U . .
N2 N 0.11601(16) 0.6887(3) -0.05190(13) 0.0421(6) Uani 1 4 e d U . .
N3 N 0.19104(15) 0.6264(3) -0.05933(11) 0.0374(5) Uani 1 4 e d U . .
N4 N 0.33264(16) 0.5049(3) -0.08231(12) 0.0365(5) Uani 1 4 e d U . .
N5 N 0.19313(15) 0.4724(3) 0.08189(12) 0.0360(5) Uani 1 4 e d U . .
N6 N 0.33255(15) 0.3458(3) 0.05738(12) 0.0382(6) Uani 1 4 e d U . .
N7 N 0.40731(16) 0.2823(3) 0.04908(13) 0.0419(6) Uani 1 4 e d U . .
N8 N 0.52934(17) 0.0905(3) 0.17780(14) 0.0468(6) Uani 1 4 e d U . .
C1 C -0.0688(2) 0.9660(5) -0.1949(2) 0.0639(11) Uani 1 4 e d U . .
H1 H -0.0801 0.9994 -0.2392 0.077 Uiso 1 4 e calc R . .
C2 C -0.1233(3) 1.0006(5) -0.1458(3) 0.0704(12) Uani 1 4 e d U . .
H2 H -0.1690 1.0586 -0.1568 0.084 Uiso 1 4 e calc R . .
C3 C -0.1081(3) 0.9471(5) -0.0801(2) 0.0684(11) Uani 1 4 e d U . .
H3 H -0.1441 0.9672 -0.0464 0.082 Uiso 1 4 e calc R . .
C4 C -0.0385(2) 0.8631(4) -0.06540(19) 0.0553(9) Uani 1 4 e d U . .
H4 H -0.0269 0.8244 -0.0220 0.066 Uiso 1 4 e calc R . .
C5 C 0.01300(19) 0.8391(3) -0.11756(17) 0.0421(7) Uani 1 4 e d U . .
C6 C 0.09036(19) 0.7585(3) -0.10703(15) 0.0361(6) Uani 1 4 e d U . .
C7 C 0.21990(18) 0.6507(3) -0.11876(14) 0.0355(6) Uani 1 4 e d U . .
C8 C 0.29932(18) 0.5887(3) -0.13341(14) 0.0342(6) Uani 1 4 e d U . .
C9 C 0.3363(2) 0.6129(4) -0.19395(15) 0.0439(7) Uani 1 4 e d U . .
H9 H 0.3114 0.6717 -0.2281 0.053 Uiso 1 4 e calc R . .
C10 C 0.4110(2) 0.5479(4) -0.20257(16) 0.0478(8) Uani 1 4 e d U . .
H10 H 0.4377 0.5625 -0.2426 0.057 Uiso 1 4 e calc R . .
C11 C 0.4454(2) 0.4611(4) -0.15112(18) 0.0522(8) Uani 1 4 e d U . .
H11 H 0.4955 0.4154 -0.1561 0.063 Uiso 1 4 e calc R . .
C12 C 0.4048(2) 0.4421(4) -0.09155(17) 0.0486(8) Uani 1 4 e d U . .
H12 H 0.4288 0.3836 -0.0569 0.058 Uiso 1 4 e calc R . .
C13 C 0.1223(2) 0.5394(4) 0.09236(17) 0.0486(8) Uani 1 4 e d U . .
H13 H 0.0977 0.5965 0.0575 0.058 Uiso 1 4 e calc R . .
C14 C 0.0840(2) 0.5268(4) 0.15331(18) 0.0550(9) Uani 1 4 e d U . .
H14 H 0.0356 0.5772 0.1594 0.066 Uiso 1 4 e calc R . .
C15 C 0.1183(2) 0.4395(4) 0.20445(17) 0.0508(8) Uani 1 4 e d U . .
H15 H 0.0930 0.4288 0.2454 0.061 Uiso 1 4 e calc R . .
C16 C 0.1910(2) 0.3678(4) 0.19424(15) 0.0442(7) Uani 1 4 e d U . .
H16 H 0.2154 0.3074 0.2280 0.053 Uiso 1 4 e calc R . .
C17 C 0.22636(18) 0.3878(3) 0.13291(14) 0.0350(6) Uani 1 4 e d U . .
C18 C 0.30454(18) 0.3223(3) 0.11729(14) 0.0359(6) Uani 1 4 e d U . .
C19 C 0.43368(18) 0.2127(3) 0.10404(15) 0.0370(6) Uani 1 4 e d U . .
C20 C 0.51167(19) 0.1341(3) 0.11382(16) 0.0399(7) Uani 1 4 e d U . .
C21 C 0.5619(2) 0.1109(4) 0.06057(18) 0.0527(8) Uani 1 4 e d U . .
H21 H 0.5479 0.1462 0.0170 0.063 Uiso 1 4 e calc R . .
C22 C 0.6335(2) 0.0334(5) 0.0745(2) 0.0629(10) Uani 1 4 e d U . .
H22 H 0.6685 0.0136 0.0399 0.075 Uiso 1 4 e calc R . .
C23 C 0.6525(3) -0.0141(5) 0.1403(2) 0.0666(11) Uani 1 4 e d U . .
H23 H 0.7004 -0.0665 0.1509 0.080 Uiso 1 4 e calc R . .
C24 C 0.5992(3) 0.0174(4) 0.1898(2) 0.0618(10) Uani 1 4 e d U . .
H24 H 0.6127 -0.0140 0.2342 0.074 Uiso 1 4 e calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N3 Cu1 N6 179.67(9) . . ?
N3 Cu1 N5 99.72(10) . . ?
N6 Cu1 N5 80.60(10) . . ?
N3 Cu1 N4 80.75(10) . . ?
N6 Cu1 N4 98.94(10) . . ?
N5 Cu1 N4 178.24(10) . . ?
N3 Cu1 O1 95.21(11) . . ?
N6 Cu1 O1 84.68(11) . . ?
N5 Cu1 O1 90.83(11) . . ?
N4 Cu1 O1 90.82(11) . . ?
N3 Cu1 O5 96.38(14) . . ?
N6 Cu1 O5 83.70(14) . . ?
N5 Cu1 O5 92.04(11) . . ?
N4 Cu1 O5 86.22(11) . . ?
O1 Cu1 O5 167.41(16) . . ?
O2 Cl1 O4 112.0(4) . . ?
O2 Cl1 O3 110.3(3) . . ?
O4 Cl1 O3 111.8(3) . . ?
O2 Cl1 O1 108.5(2) . . ?
O4 Cl1 O1 106.0(3) . . ?
O3 Cl1 O1 108.0(2) . . ?
O8 Cl2 O6 110.1(4) . . ?
O8 Cl2 O7 104.1(4) . . ?
O6 Cl2 O7 113.5(3) . . ?
O8 Cl2 O5 106.9(4) . . ?
O6 Cl2 O5 111.1(3) . . ?
O7 Cl2 O5 110.7(3) . . ?
C18 S1 C19 87.04(14) . . ?
C7 S2 C6 86.66(14) . . ?
Cl1 O1 Cu1 130.28(19) . . ?
Cl2 O5 Cu1 134.2(2) . . ?
C1 N1 C5 117.1(3) . . ?
C6 N2 N3 111.1(2) . . ?
C7 N3 N2 113.7(2) . . ?
C7 N3 Cu1 112.8(2) . . ?
N2 N3 Cu1 133.11(19) . . ?
C12 N4 C8 117.5(3) . . ?
C12 N4 Cu1 128.7(2) . . ?
C8 N4 Cu1 113.8(2) . . ?
C17 N5 C13 117.3(3) . . ?
C17 N5 Cu1 114.3(2) . . ?
C13 N5 Cu1 128.4(2) . . ?
C18 N6 N7 113.8(2) . . ?
C18 N6 Cu1 112.8(2) . . ?
N7 N6 Cu1 133.03(19) . . ?
C19 N7 N6 111.1(2) . . ?
C20 N8 C24 116.9(3) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 C6 113.3(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 126.3(3) . . ?
N2 C6 S2 114.6(2) . . ?
C5 C6 S2 119.0(2) . . ?
N3 C7 C8 119.1(3) . . ?
N3 C7 S2 113.9(2) . . ?
C8 C7 S2 127.0(2) . . ?
N4 C8 C9 123.3(3) . . ?
N4 C8 C7 113.3(2) . . ?
C9 C8 C7 123.3(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N4 C12 C11 122.4(3) . . ?
N4 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N5 C13 C14 122.5(3) . . ?
N5 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N5 C17 C16 123.4(3) . . ?
N5 C17 C18 113.2(2) . . ?
C16 C17 C18 123.4(3) . . ?
N6 C18 C17 118.9(3) . . ?
N6 C18 S1 113.7(2) . . ?
C17 C18 S1 127.3(2) . . ?
N7 C19 C20 126.0(3) . . ?
N7 C19 S1 114.3(2) . . ?
C20 C19 S1 119.6(2) . . ?
N8 C20 C21 124.1(3) . . ?
N8 C20 C19 114.0(3) . . ?
C21 C20 C19 121.9(3) . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N8 C24 C23 123.6(4) . . ?
N8 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
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 N3 2.022(2) . ?
Cu1 N6 2.030(2) . ?
Cu1 N5 2.031(2) . ?
Cu1 N4 2.041(2) . ?
Cu1 O1 2.374(3) . ?
Cu1 O5 2.433(3) . ?
Cl1 O2 1.376(4) . ?
Cl1 O4 1.372(4) . ?
Cl1 O3 1.409(4) . ?
Cl1 O1 1.418(3) . ?
Cl2 O8 1.370(5) . ?
Cl2 O6 1.375(4) . ?
Cl2 O7 1.384(4) . ?
Cl2 O5 1.384(3) . ?
S1 C18 1.702(3) . ?
S1 C19 1.735(3) . ?
S2 C7 1.707(3) . ?
S2 C6 1.734(3) . ?
N1 C1 1.328(5) . ?
N1 C5 1.340(4) . ?
N2 C6 1.301(4) . ?
N2 N3 1.369(4) . ?
N3 C7 1.303(4) . ?
N4 C12 1.334(4) . ?
N4 C8 1.346(4) . ?
N5 C17 1.348(4) . ?
N5 C13 1.337(4) . ?
N6 C18 1.305(4) . ?
N6 N7 1.372(4) . ?
N7 C19 1.300(4) . ?
N8 C20 1.332(4) . ?
N8 C24 1.332(5) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(4) . ?
C7 C8 1.462(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.461(4) . ?
C19 C20 1.466(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
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
O2 Cl1 O1 Cu1 170.0(3) . . . . ?
O4 Cl1 O1 Cu1 -69.5(4) . . . . ?
O3 Cl1 O1 Cu1 50.4(4) . . . . ?
N3 Cu1 O1 Cl1 11.0(3) . . . . ?
N6 Cu1 O1 Cl1 -168.7(3) . . . . ?
N5 Cu1 O1 Cl1 110.8(3) . . . . ?
N4 Cu1 O1 Cl1 -69.8(3) . . . . ?
O5 Cu1 O1 Cl1 -146.0(4) . . . . ?
O8 Cl2 O5 Cu1 -78.1(5) . . . . ?
O6 Cl2 O5 Cu1 42.0(6) . . . . ?
O7 Cl2 O5 Cu1 169.1(4) . . . . ?
N3 Cu1 O5 Cl2 83.6(4) . . . . ?
N6 Cu1 O5 Cl2 -96.8(4) . . . . ?
N5 Cu1 O5 Cl2 -16.5(4) . . . . ?
N4 Cu1 O5 Cl2 163.8(4) . . . . ?
O1 Cu1 O5 Cl2 -119.5(6) . . . . ?
C6 N2 N3 C7 0.2(4) . . . . ?
C6 N2 N3 Cu1 -172.3(2) . . . . ?
N6 Cu1 N3 C7 -15(20) . . . . ?
N5 Cu1 N3 C7 -177.3(2) . . . . ?
N4 Cu1 N3 C7 4.4(2) . . . . ?
O1 Cu1 N3 C7 -85.6(2) . . . . ?
O5 Cu1 N3 C7 89.5(2) . . . . ?
N6 Cu1 N3 N2 158(20) . . . . ?
N5 Cu1 N3 N2 -4.8(3) . . . . ?
N4 Cu1 N3 N2 177.0(3) . . . . ?
O1 Cu1 N3 N2 87.0(3) . . . . ?
O5 Cu1 N3 N2 -97.9(3) . . . . ?
N3 Cu1 N4 C12 179.2(3) . . . . ?
N6 Cu1 N4 C12 -0.9(3) . . . . ?
N5 Cu1 N4 C12 74(3) . . . . ?
O1 Cu1 N4 C12 -85.6(3) . . . . ?
O5 Cu1 N4 C12 82.1(3) . . . . ?
N3 Cu1 N4 C8 -2.9(2) . . . . ?
N6 Cu1 N4 C8 177.0(2) . . . . ?
N5 Cu1 N4 C8 -108(3) . . . . ?
O1 Cu1 N4 C8 92.2(2) . . . . ?
O5 Cu1 N4 C8 -100.0(2) . . . . ?
N3 Cu1 N5 C17 -177.9(2) . . . . ?
N6 Cu1 N5 C17 2.2(2) . . . . ?
N4 Cu1 N5 C17 -73(3) . . . . ?
O1 Cu1 N5 C17 86.7(2) . . . . ?
O5 Cu1 N5 C17 -81.0(2) . . . . ?
N3 Cu1 N5 C13 -0.3(3) . . . . ?
N6 Cu1 N5 C13 179.8(3) . . . . ?
N4 Cu1 N5 C13 105(3) . . . . ?
O1 Cu1 N5 C13 -95.7(3) . . . . ?
O5 Cu1 N5 C13 96.5(3) . . . . ?
N3 Cu1 N6 C18 -166(74) . . . . ?
N5 Cu1 N6 C18 -3.5(2) . . . . ?
N4 Cu1 N6 C18 174.8(2) . . . . ?
O1 Cu1 N6 C18 -95.2(2) . . . . ?
O5 Cu1 N6 C18 89.7(2) . . . . ?
N3 Cu1 N6 N7 21(20) . . . . ?
N5 Cu1 N6 N7 -176.1(3) . . . . ?
N4 Cu1 N6 N7 2.1(3) . . . . ?
O1 Cu1 N6 N7 92.1(3) . . . . ?
O5 Cu1 N6 N7 -83.0(3) . . . . ?
C18 N6 N7 C19 -0.3(4) . . . . ?
Cu1 N6 N7 C19 172.3(2) . . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
N1 C1 C2 C3 -2.0(7) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C1 N1 C5 C4 1.3(5) . . . . ?
C1 N1 C5 C6 -177.8(3) . . . . ?
C3 C4 C5 N1 -2.2(6) . . . . ?
C3 C4 C5 C6 176.8(4) . . . . ?
N3 N2 C6 C5 -179.6(3) . . . . ?
N3 N2 C6 S2 -0.2(3) . . . . ?
N1 C5 C6 N2 -173.6(3) . . . . ?
C4 C5 C6 N2 7.3(5) . . . . ?
N1 C5 C6 S2 7.0(4) . . . . ?
C4 C5 C6 S2 -172.1(3) . . . . ?
C7 S2 C6 N2 0.0(3) . . . . ?
C7 S2 C6 C5 179.5(3) . . . . ?
N2 N3 C7 C8 -179.3(3) . . . . ?
Cu1 N3 C7 C8 -5.3(3) . . . . ?
N2 N3 C7 S2 -0.2(3) . . . . ?
Cu1 N3 C7 S2 173.87(14) . . . . ?
C6 S2 C7 N3 0.1(2) . . . . ?
C6 S2 C7 C8 179.2(3) . . . . ?
C12 N4 C8 C9 -0.4(5) . . . . ?
Cu1 N4 C8 C9 -178.5(2) . . . . ?
C12 N4 C8 C7 179.2(3) . . . . ?
Cu1 N4 C8 C7 1.1(3) . . . . ?
N3 C7 C8 N4 2.8(4) . . . . ?
S2 C7 C8 N4 -176.2(2) . . . . ?
N3 C7 C8 C9 -177.6(3) . . . . ?
S2 C7 C8 C9 3.4(4) . . . . ?
N4 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C8 N4 C12 C11 0.2(5) . . . . ?
Cu1 N4 C12 C11 177.9(3) . . . . ?
C10 C11 C12 N4 0.4(6) . . . . ?
C17 N5 C13 C14 1.4(5) . . . . ?
Cu1 N5 C13 C14 -176.1(3) . . . . ?
N5 C13 C14 C15 -1.9(6) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C13 N5 C17 C16 0.0(5) . . . . ?
Cu1 N5 C17 C16 177.9(2) . . . . ?
C13 N5 C17 C18 -178.6(3) . . . . ?
Cu1 N5 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 N5 -0.9(5) . . . . ?
C15 C16 C17 C18 177.6(3) . . . . ?
N7 N6 C18 C17 178.4(3) . . . . ?
Cu1 N6 C18 C17 4.2(3) . . . . ?
N7 N6 C18 S1 0.1(3) . . . . ?
Cu1 N6 C18 S1 -174.07(14) . . . . ?
N5 C17 C18 N6 -2.3(4) . . . . ?
C16 C17 C18 N6 179.0(3) . . . . ?
N5 C17 C18 S1 175.6(2) . . . . ?
C16 C17 C18 S1 -3.0(4) . . . . ?
C19 S1 C18 N6 0.1(2) . . . . ?
C19 S1 C18 C17 -178.0(3) . . . . ?
N6 N7 C19 C20 -179.0(3) . . . . ?
N6 N7 C19 S1 0.4(3) . . . . ?
C18 S1 C19 N7 -0.3(3) . . . . ?
C18 S1 C19 C20 179.1(3) . . . . ?
C24 N8 C20 C21 -1.4(5) . . . . ?
C24 N8 C20 C19 179.5(3) . . . . ?
N7 C19 C20 N8 170.8(3) . . . . ?
S1 C19 C20 N8 -8.6(4) . . . . ?
N7 C19 C20 C21 -8.3(5) . . . . ?
S1 C19 C20 C21 172.3(3) . . . . ?
N8 C20 C21 C22 2.1(6) . . . . ?
C19 C20 C21 C22 -178.9(3) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C20 N8 C24 C23 -0.1(6) . . . . ?
C22 C23 C24 N8 0.7(7) . . . . ?
