#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114164.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_7114164
loop_
_publ_author_name
'Tanaka, Rika'
'Yano, Toshihiro'
'Nishioka, Takanori'
'Nakajo, Kunio'
'Breedlove, Brian K.'
'Kimura, Kentaro'
'Kinoshita, Isamu'
'Isobe, Kiyoshi'
_publ_section_title
;
 Thia-calix[n]pyridines, synthesis and coordination to Cu(i,ii) ions with
 both N and S donor atomsElectronic supplementary information (ESI)
 available: emission spectra of compound 1. See
 http://www.rsc.org/suppdata/cc/b2/b203540e/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1686
_journal_paper_doi               10.1039/b203540e
_journal_year                    2002
_chemical_formula_sum            'C22 H16 Br4 Cl4 Cu3 N4 S4'
_chemical_formula_weight         1116.70
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      137
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3084(7)
_cell_length_b                   13.3084(7)
_cell_length_c                   9.2055(4)
_cell_measurement_reflns_used    21506
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1630.42(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14971
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    7.463
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.977
_refine_ls_number_parameters     65
_refine_ls_number_reflns         641
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                641
_reflns_number_total             1019
_reflns_threshold_expression     F²3.0σ(F²)
_cod_data_source_file            b203540e.txt
_cod_data_source_block           py4s4-cu-cubr2
_cod_original_cell_volume        1630.4(1)
_cod_original_sg_symbol_H-M      P42/nmc
_cod_original_formula_sum        'C22 H16 Br4 Cl4 Cu3 N4 S4 '
_cod_database_code               7114164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,1/2+z
y,1/2-x,1/2+z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,1/2-z
-y,1/2+x,1/2-z
1/2+y,1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
Br(1) Br 0.2500 -0.07951(10) 0.8912(2) 0.0526(4) Uani 1.00 d S
Cu(1) Cu 0.2500 -0.2500 1.2500 0.0320(4) Uani 1.00 d S
Cu(2) Cu 0.2014(4) -0.2500 0.8779(5) 0.090(1) Uani 0.50 d SP
Cl(1) Cl -0.1399(4) -0.2500 1.3961(6) 0.100(2) Uani 1.00 d S
S(1) S 0.0568(2) -0.2500 1.0354(3) 0.0409(8) Uani 1.00 d S
N(1) N 0.1433(4) -0.1433 1.2500 0.034(1) Uani 1.00 d S
C(1) C 0.0640(5) -0.1482(6) 1.1595(8) 0.033(2) Uani 1.00 d .
C(2) C -0.0099(6) -0.0757(6) 1.1552(9) 0.045(2) Uani 1.00 d .
C(3) C -0.0037(6) 0.0037 1.2500 0.049(2) Uani 1.00 d S
C(4) C -0.2500 -0.2500 1.288(3) 0.19(2) Uani 1.00 d S
H(1) H -0.058(6) -0.083(6) 1.095(8) 0.04(2) Uiso 1.00 calc .
H(2) H -0.049(6) 0.0494 1.2500 0.04(2) Uiso 1.00 calc S
H(3) H -0.2500 -0.1917 1.2325 0.2331 Uiso 1.00 calc S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
Br(1) Cu(2) 2.362(2) . yes
Br(1) Cu(2) 2.362(2) 2_555 yes
Br(1) Cu(2) 2.961(5) 13_556 yes
Cu(1) N(1) 2.009(8) . yes
Cu(1) N(1) 2.009(8) 2_555 yes
Cu(1) N(1) 2.009(8) 3_545 yes
Cu(1) N(1) 2.009(8) 4_545 yes
Cu(1) C(1) 2.943(7) . yes
Cu(1) C(1) 2.943(7) 2_555 yes
Cu(1) C(1) 2.943(7) 3_545 yes
Cu(1) C(1) 2.943(7) 4_545 yes
Cu(1) C(1) 2.943(7) 15_547 yes
Cu(1) C(1) 2.943(7) 16_547 yes
Cu(1) C(1) 2.943(7) 13_557 yes
Cu(1) C(1) 2.943(7) 14_557 yes
Cu(2) Cu(2) 1.29(1) 2_555 yes
Cu(2) Cu(2) 2.527(8) 15_546 yes
Cu(2) Cu(2) 2.527(8) 13_556 yes
Cu(2) S(1) 2.409(6) . yes
Cl(1) Cl(1) 2.93(1) 2_455 yes
Cl(1) C(4) 1.77(2) . yes
S(1) N(1) 2.691(3) . yes
S(1) N(1) 2.691(3) 3_545 yes
S(1) C(1) 1.775(8) . yes
S(1) C(1) 1.775(8) 3_545 yes
S(1) C(2) 2.718(8) . yes
S(1) C(2) 2.718(8) 3_545 yes
N(1) N(1) 2.84(1) 2_555 yes
N(1) N(1) 2.84(1) 3_545 yes
N(1) C(1) 1.346(8) . yes
N(1) C(1) 1.346(8) 13_557 yes
N(1) C(2) 2.39(1) . yes
N(1) C(2) 2.39(1) 13_557 yes
N(1) C(3) 2.77(1) . yes
C(1) C(1) 2.71(2) 3_545 yes
C(1) C(1) 2.30(2) 13_557 yes
C(1) C(2) 1.378(10) . yes
C(1) C(2) 2.71(1) 13_557 yes
C(1) C(3) 2.36(1) . yes
C(2) C(2) 2.37(2) 13_557 yes
C(2) C(3) 1.373(10) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Br(1) Cu(2) 2.961(5) 13_556
Cu(1) C(1) 2.943(7) .
Cu(1) C(1) 2.943(7) 2_555
Cu(1) C(1) 2.943(7) 3_545
Cu(1) C(1) 2.943(7) 4_545
Cu(1) C(1) 2.943(7) 15_547
Cu(1) C(1) 2.943(7) 16_547
Cu(1) C(1) 2.943(7) 13_557
Cu(1) C(1) 2.943(7) 14_557
Cu(2) Cu(2) 2.527(8) 15_546
Cu(2) Cu(2) 2.527(8) 13_556
Cl(1) Cl(1) 2.93(1) 2_455
S(1) N(1) 2.691(3) .
S(1) N(1) 2.691(3) 3_545
S(1) C(2) 2.718(8) .
S(1) C(2) 2.718(8) 3_545
N(1) N(1) 2.84(1) 2_555
N(1) N(1) 2.84(1) 3_545
N(1) C(3) 2.77(1) .
C(1) C(1) 2.71(2) 3_545
C(1) C(2) 2.71(1) 13_557
Cu(1) C(1) 2.943(7) 14_557
Cu(1) C(1) 2.943(7) 15_547
Cu(1) C(1) 2.943(7) 16_547
N(1) C(1) 3.084(8) 14_557
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br(1) Cu(2) Cu(2) Br(1) 173.8(2) . 2_555 3_545 yes
Br(1) Cu(2) Cu(2) Cu(2) -108.4(2) . 2_555 15_546 yes
Br(1) Cu(2) Cu(2) Cu(2) -77.7(1) . 2_555 13_556 yes
Br(1) Cu(2) Cu(2) S(1) 86.9(1) . 2_555 2_555 yes
Br(1) Cu(2) Cu(2) Br(1) -93.82(7) . 15_546 13_556 yes
Br(1) Cu(2) Cu(2) Br(1) 52.9(3) . 15_546 14_556 yes
Br(1) Cu(2) Cu(2) Cu(2) 69.4(2) . 15_546 2_555 yes
Br(1) Cu(2) Cu(2) Cu(2) -16.5(1) . 15_546 13_556 yes
Br(1) Cu(2) Cu(2) S(1) 177.8(1) . 15_546 15_546 yes
Br(1) Cu(2) Cu(2) Br(1) -119.5(2) . 13_556 13_556 yes
Br(1) Cu(2) Cu(2) Br(1) 93.82(7) . 13_556 14_556 yes
Br(1) Cu(2) Cu(2) Cu(2) 77.28(7) . 13_556 2_555 yes
Br(1) Cu(2) Cu(2) Cu(2) 163.3(1) . 13_556 15_546 yes
Br(1) Cu(2) Cu(2) S(1) -31.1(4) . 13_556 13_556 yes
Br(1) Cu(2) S(1) N(1) -45.9(2) . . . yes
Br(1) Cu(2) S(1) N(1) -109.9(2) . . 3_545 yes
Br(1) Cu(2) S(1) C(1) -23.5(3) . . . yes
Br(1) Cu(2) S(1) C(1) -132.3(3) . . 3_545 yes
Br(1) Cu(2) S(1) C(2) 3.6(3) . . . yes
Br(1) Cu(2) S(1) C(2) -159.4(2) . . 3_545 yes
Br(1) Cu(2) Br(1) Cu(2) 11.1(4) 2_555 3_545 . yes
Br(1) Cu(2) Cu(2) Cu(2) 108.4(2) 2_555 . 15_546 yes
Br(1) Cu(2) Cu(2) Cu(2) 77.7(1) 2_555 . 13_556 yes
Br(1) Cu(2) Cu(2) S(1) -86.9(1) 2_555 . . yes
Br(1) Cu(2) Cu(2) Br(1) -52.9(3) 2_555 15_546 13_556 yes
Br(1) Cu(2) Cu(2) Br(1) 93.82(7) 2_555 15_546 14_556 yes
Br(1) Cu(2) Cu(2) Cu(2) -69.4(2) 2_555 15_546 . yes
Br(1) Cu(2) Cu(2) Cu(2) 16.5(1) 2_555 15_546 13_556 yes
Br(1) Cu(2) Cu(2) S(1) -177.8(1) 2_555 15_546 15_546 yes
Br(1) Cu(2) Cu(2) Br(1) -93.82(7) 2_555 13_556 13_556 yes
Br(1) Cu(2) Cu(2) Br(1) 119.5(2) 2_555 13_556 14_556 yes
Br(1) Cu(2) Cu(2) Cu(2) -77.28(7) 2_555 13_556 . yes
Br(1) Cu(2) Cu(2) Cu(2) -163.3(1) 2_555 13_556 15_546 yes
Br(1) Cu(2) Cu(2) S(1) 31.1(4) 2_555 13_556 13_556 yes
Br(1) Cu(2) S(1) C(1) 23.5(3) 2_555 2_555 2_555 yes
Br(1) Cu(2) S(1) C(1) 132.3(3) 2_555 2_555 4_545 yes
Br(1) Cu(2) Br(1) Cu(2) -121.6(1) 13_556 13_556 15_546 yes
Br(1) Cu(2) Br(1) Cu(2) 121.6(1) 13_556 14_556 15_546 yes
Br(1) Cu(2) Cu(2) Cu(2) -77.28(7) 13_556 . 2_555 yes
Br(1) Cu(2) Cu(2) Cu(2) -163.3(1) 13_556 . 15_546 yes
Br(1) Cu(2) Cu(2) S(1) 88.4(2) 13_556 . . yes
Br(1) Cu(2) Cu(2) Br(1) 146.7(3) 13_556 2_555 3_545 yes
Br(1) Cu(2) Cu(2) Cu(2) 77.28(7) 13_556 2_555 . yes
Br(1) Cu(2) Cu(2) Cu(2) 163.3(1) 13_556 2_555 15_546 yes
Br(1) Cu(2) Cu(2) S(1) -88.4(2) 13_556 2_555 2_555 yes
Br(1) Cu(2) Cu(2) Br(1) 93.1(1) 13_556 15_546 13_556 yes
Br(1) Cu(2) Cu(2) Br(1) -93.1(1) 13_556 15_546 14_556 yes
Br(1) Cu(2) Cu(2) Cu(2) 15.3(1) 13_556 15_546 . yes
Br(1) Cu(2) Cu(2) Cu(2) -15.3(1) 13_556 15_546 2_555 yes
Br(1) Cu(2) Cu(2) S(1) 180.0 13_556 15_546 15_546 yes
Cu(1) N(1) N(1) C(1) 85.5(7) . 2_555 2_555 yes
Cu(1) N(1) N(1) C(1) -141.7(3) . 2_555 14_557 yes
Cu(1) N(1) N(1) C(1) -141.7(3) . 3_545 3_545 yes
Cu(1) N(1) N(1) C(1) 85.5(7) . 3_545 15_547 yes
Cu(1) N(1) C(1) C(1) 30.9(2) . . 3_545 yes
Cu(1) N(1) C(1) C(1) 180.0 . . 13_557 yes
Cu(1) N(1) C(1) C(2) -179.1(6) . . . yes
Cu(1) N(1) C(1) C(2) 179.6(3) . . 13_557 yes
Cu(1) N(1) C(1) C(3) 180.0 . . . yes
Cu(1) N(1) C(1) S(1) -1.7(6) . 13_557 13_557 yes
Cu(1) N(1) C(1) C(2) -179.1(6) . 13_557 13_557 yes
Cu(1) N(1) C(2) C(2) -180.0 . . 13_557 yes
Cu(1) N(1) C(2) C(3) -180.0 . . . yes
Cu(1) N(1) C(2) C(1) 1.6(10) . 13_557 13_557 yes
Cu(1) N(1) C(2) C(3) -180.0 . 13_557 . yes
Cu(1) N(1) C(1) S(1) 1.7(6) 2_555 2_555 2_555 yes
Cu(1) N(1) C(1) C(2) 179.1(6) 2_555 2_555 2_555 yes
Cu(1) N(1) C(1) S(1) 1.7(6) 2_555 14_557 13_557 yes
Cu(1) N(1) C(1) C(2) 179.1(6) 2_555 14_557 14_557 yes
Cu(1) N(1) C(1) S(1) 1.7(6) 3_545 3_545 . yes
Cu(1) N(1) C(1) C(2) 179.1(6) 3_545 3_545 3_545 yes
Cu(1) N(1) C(1) S(1) 1.7(6) 3_545 15_547 15_547 yes
Cu(1) N(1) C(1) C(2) 179.1(6) 3_545 15_547 15_547 yes
Cu(1) N(1) C(1) S(1) -1.7(6) 4_545 4_545 2_555 yes
Cu(1) N(1) C(1) C(2) -179.1(6) 4_545 4_545 4_545 yes
Cu(1) N(1) C(1) S(1) -1.7(6) 4_545 16_547 15_547 yes
Cu(1) N(1) C(1) C(2) -179.1(6) 4_545 16_547 16_547 yes
Cu(1) C(1) C(1) S(1) -113.3(4) . 3_545 . yes
Cu(1) C(1) C(1) N(1) 19.7(2) . 3_545 3_545 yes
Cu(1) C(1) C(1) C(2) 163.7(8) . 3_545 3_545 yes
Cu(1) C(1) C(1) S(1) -2(1) . 13_557 13_557 yes
Cu(1) C(1) C(1) N(1) 0.0 . 13_557 . yes
Cu(1) C(1) C(1) C(2) -179.2(5) . 13_557 13_557 yes
Cu(1) C(1) C(2) C(2) -2(1) . . 13_557 yes
Cu(1) C(1) C(2) C(3) -3(1) . . . yes
Cu(1) C(1) C(2) C(1) 0.7(4) . 13_557 13_557 yes
Cu(1) C(1) C(2) C(3) 179.4(4) . 13_557 . yes
Cu(1) C(1) S(1) Cu(2) 60.5(2) 2_555 2_555 2_555 yes
Cu(1) C(1) S(1) C(1) -55.2(3) 2_555 2_555 4_545 yes
Cu(1) C(1) N(1) C(1) -180.0 2_555 2_555 14_557 yes
Cu(1) C(1) C(2) C(3) 3(1) 2_555 2_555 14_557 yes
Cu(1) C(1) S(1) N(1) -33.7(2) 3_545 . . yes
Cu(1) C(1) S(1) N(1) 1.0(3) 3_545 . 3_545 yes
Cu(1) C(1) S(1) C(1) -55.2(3) 3_545 . . yes
Cu(1) C(1) S(1) C(2) -78.4(3) 3_545 . . yes
Cu(1) C(1) S(1) C(2) 178.5(7) 3_545 . 3_545 yes
Cu(1) C(1) N(1) C(1) -180.0 3_545 3_545 15_547 yes
Cu(1) C(1) C(2) C(3) 3(1) 3_545 3_545 3_545 yes
Cu(1) C(1) S(1) Cu(2) -60.5(2) 4_545 2_555 2_555 yes
Cu(1) C(1) S(1) C(1) 55.2(3) 4_545 2_555 2_555 yes
Cu(1) C(1) N(1) C(1) 180.0 4_545 4_545 16_547 yes
Cu(1) C(1) S(1) Cu(2) 60.5(2) 15_547 15_547 15_547 yes
Cu(1) C(1) S(1) C(1) -55.2(3) 15_547 15_547 16_547 yes
Cu(1) C(1) N(1) C(1) -180.0 15_547 3_545 3_545 yes
Cu(1) C(1) C(2) C(3) 3(1) 15_547 15_547 15_547 yes
Cu(1) C(1) S(1) Cu(2) -60.5(2) 16_547 15_547 15_547 yes
Cu(1) C(1) S(1) C(1) 55.2(3) 16_547 15_547 15_547 yes
Cu(1) C(1) N(1) C(1) 180.0 16_547 4_545 4_545 yes
Cu(1) C(1) S(1) Cu(2) -60.5(2) 13_557 13_557 13_557 yes
Cu(1) C(1) S(1) C(1) 55.2(3) 13_557 13_557 14_557 yes
Cu(1) C(1) N(1) N(1) -30.9(2) 13_557 . 2_555 yes
Cu(1) C(1) N(1) N(1) 55.6(5) 13_557 . 3_545 yes
Cu(1) C(1) N(1) C(1) 180.0 13_557 . . yes
Cu(1) C(1) N(1) C(2) -179.6(3) 13_557 . . yes
Cu(1) C(1) N(1) C(2) 179.1(6) 13_557 . 13_557 yes
Cu(1) C(1) N(1) C(3) 180.0000(1) 13_557 . . yes
Cu(1) C(1) C(2) C(3) -3(1) 13_557 13_557 . yes
Cu(1) C(1) S(1) Cu(2) 60.5(2) 14_557 13_557 13_557 yes
Cu(1) C(1) S(1) C(1) -55.2(3) 14_557 13_557 13_557 yes
Cu(1) C(1) N(1) C(1) -180.0 14_557 2_555 2_555 yes
Cu(1) C(1) C(2) C(3) 3(1) 14_557 14_557 2_555 yes
Cu(2) Cu(2) Cu(2) Cu(2) 85.98(7) 2_555 15_546 13_556 yes
Cu(2) Cu(2) Cu(2) S(1) -108.3(3) 2_555 15_546 15_546 yes
Cu(2) Cu(2) Cu(2) Cu(2) -85.98(7) 2_555 13_556 15_546 yes
Cu(2) Cu(2) Cu(2) S(1) 108.3(3) 2_555 13_556 13_556 yes
Cu(2) Cu(2) S(1) C(1) -54.4(3) 2_555 2_555 2_555 yes
Cu(2) Cu(2) S(1) C(1) 54.4(3) 2_555 2_555 4_545 yes
Cu(2) Cu(2) Cu(2) Cu(2) -85.98(7) 15_546 2_555 13_556 yes
Cu(2) Cu(2) Cu(2) S(1) 165.7(2) 15_546 2_555 2_555 yes
Cu(2) Cu(2) Cu(2) Cu(2) 30.7(3) 15_546 13_556 2_555 yes
Cu(2) Cu(2) Cu(2) S(1) -164.7(1) 15_546 13_556 13_556 yes
Cu(2) Cu(2) Cu(2) Cu(2) 85.98(7) 13_556 2_555 15_546 yes
Cu(2) Cu(2) Cu(2) S(1) -165.7(2) 13_556 2_555 2_555 yes
Cu(2) Cu(2) Cu(2) Cu(2) -30.7(3) 13_556 15_546 2_555 yes
Cu(2) Cu(2) Cu(2) S(1) 164.7(1) 13_556 15_546 15_546 yes
Cu(2) S(1) N(1) N(1) -20.7(1) . . 2_555 yes
Cu(2) S(1) N(1) N(1) -93.6(1) . . 3_545 yes
Cu(2) S(1) N(1) C(1) 125.6(5) . . . yes
Cu(2) S(1) N(1) C(1) 122.4(6) . . 13_557 yes
Cu(2) S(1) N(1) C(2) 124.2(2) . . . yes
Cu(2) S(1) N(1) C(2) 124.1(2) . . 13_557 yes
Cu(2) S(1) N(1) C(3) 124.19(8) . . . yes
Cu(2) S(1) N(1) C(1) -125.6(5) . 3_545 3_545 yes
Cu(2) S(1) N(1) C(1) -122.4(6) . 3_545 15_547 yes
Cu(2) S(1) C(1) C(1) -115.7(3) . . 3_545 yes
Cu(2) S(1) C(1) C(1) -57(1) . . 13_557 yes
Cu(2) S(1) C(1) C(2) 118.0(6) . . . yes
Cu(2) S(1) C(1) C(2) 48(18) . . 13_557 yes
Cu(2) S(1) C(1) C(3) 117.3(6) . . . yes
Cu(2) S(1) C(1) N(1) 59.5(5) . 3_545 3_545 yes
Cu(2) S(1) C(1) C(2) -118.0(6) . 3_545 3_545 yes
Cu(2) S(1) C(2) C(2) -72.3(7) . . 13_557 yes
Cu(2) S(1) C(2) C(3) -72(1) . . . yes
Cu(2) S(1) C(2) C(1) 73.7(7) . 3_545 3_545 yes
Cu(2) S(1) C(2) C(3) 72(1) . 3_545 3_545 yes
S(1) N(1) N(1) C(1) 31.2(6) . 2_555 2_555 yes
S(1) N(1) N(1) C(1) 164.0(4) . 2_555 14_557 yes
S(1) N(1) N(1) C(1) -21.5(3) . 3_545 3_545 yes
S(1) N(1) N(1) C(1) -154.3(7) . 3_545 15_547 yes
S(1) N(1) C(1) C(1) 32.5(4) . . 3_545 yes
S(1) N(1) C(1) C(1) -178.3(6) . . 13_557 yes
S(1) N(1) C(1) C(2) -177(1) . . . yes
S(1) N(1) C(1) C(2) -178.8(5) . . 13_557 yes
S(1) N(1) C(1) C(3) -178.3(6) . . . yes
S(1) N(1) C(1) C(2) 3(1) . 13_557 13_557 yes
S(1) N(1) C(2) C(2) -179.9(4) . . 13_557 yes
S(1) N(1) C(2) C(3) -179.9(4) . . . yes
S(1) N(1) C(2) C(1) -178.3(7) . 13_557 13_557 yes
S(1) N(1) C(2) C(3) 0.1(5) . 13_557 . yes
S(1) N(1) Cu(1) N(1) 47.38(6) 3_545 . . yes
S(1) N(1) Cu(1) N(1) -132.62(6) 3_545 . 4_545 yes
S(1) N(1) Cu(1) C(1) 30.3(2) 3_545 . . yes
S(1) N(1) Cu(1) C(1) -86.2(3) 3_545 . 2_555 yes
S(1) N(1) Cu(1) C(1) 1.0(3) 3_545 . 3_545 yes
S(1) N(1) Cu(1) C(1) -115.5(2) 3_545 . 4_545 yes
S(1) N(1) Cu(1) C(1) -179.0(3) 3_545 . 15_547 yes
S(1) N(1) Cu(1) C(1) -149.7(2) 3_545 . 16_547 yes
S(1) N(1) Cu(1) C(1) 64.5(2) 3_545 . 13_557 yes
S(1) N(1) Cu(1) C(1) 93.8(3) 3_545 . 14_557 yes
S(1) N(1) C(1) C(2) 177(1) 3_545 3_545 3_545 yes
S(1) N(1) C(1) C(2) -3(1) 3_545 15_547 15_547 yes
S(1) C(1) C(1) N(1) 133.0(6) . 3_545 3_545 yes
S(1) C(1) C(1) C(2) -82.9(8) . 3_545 3_545 yes
S(1) C(1) C(1) S(1) -5(2) . 13_557 13_557 yes
S(1) C(1) C(1) N(1) -2(1) . 13_557 . yes
S(1) C(1) C(1) C(2) 177.9(8) . 13_557 13_557 yes
S(1) C(1) C(2) C(2) -178.8(4) . . 13_557 yes
S(1) C(1) C(2) C(3) -179.2(5) . . . yes
S(1) C(1) C(2) C(1) -108(18) . 13_557 13_557 yes
S(1) C(1) C(2) C(3) 70(18) . 13_557 . yes
S(1) C(1) N(1) C(1) -178.3(6) 3_545 3_545 15_547 yes
S(1) C(1) C(2) C(3) 179.2(5) 3_545 3_545 3_545 yes
S(1) C(2) C(2) C(1) 0.6(9) . 13_557 13_557 yes
S(1) C(2) C(2) C(3) 179.9(5) . 13_557 . yes
S(1) C(2) C(1) N(1) -177(1) 3_545 3_545 3_545 yes
N(1) N(1) Cu(1) C(1) 17.1(2) 2_555 . . yes
N(1) N(1) Cu(1) C(1) 133.6(3) 2_555 . 2_555 yes
N(1) N(1) Cu(1) C(1) 46.4(3) 2_555 . 3_545 yes
N(1) N(1) Cu(1) C(1) 162.9(2) 2_555 . 4_545 yes
N(1) N(1) Cu(1) C(1) -133.6(3) 2_555 . 15_547 yes
N(1) N(1) Cu(1) C(1) -162.9(2) 2_555 . 16_547 yes
N(1) N(1) Cu(1) C(1) -17.1(2) 2_555 . 13_557 yes
N(1) N(1) Cu(1) C(1) -46.4(3) 2_555 . 14_557 yes
N(1) N(1) C(1) C(2) 123.5(7) 2_555 2_555 2_555 yes
N(1) N(1) C(1) C(2) -150.1(7) 2_555 14_557 14_557 yes
N(1) N(1) Cu(1) C(1) -17.1(2) 3_545 . . yes
N(1) N(1) Cu(1) C(1) -133.6(3) 3_545 . 2_555 yes
N(1) N(1) Cu(1) C(1) -46.4(3) 3_545 . 3_545 yes
N(1) N(1) Cu(1) C(1) -162.9(2) 3_545 . 4_545 yes
N(1) N(1) Cu(1) C(1) 133.6(3) 3_545 . 15_547 yes
N(1) N(1) Cu(1) C(1) 162.9(2) 3_545 . 16_547 yes
N(1) N(1) Cu(1) C(1) 17.1(2) 3_545 . 13_557 yes
N(1) N(1) Cu(1) C(1) 46.4(3) 3_545 . 14_557 yes
N(1) N(1) C(1) C(2) -150.1(7) 3_545 3_545 3_545 yes
N(1) N(1) C(1) C(2) 123.5(7) 3_545 15_547 15_547 yes
N(1) C(1) C(1) N(1) 0.0 . 3_545 3_545 yes
N(1) C(1) C(1) C(2) 144.0(9) . 3_545 3_545 yes
N(1) C(1) C(1) C(2) -179.2(5) . 13_557 13_557 yes
N(1) C(1) C(2) C(2) -1.4(8) . . 13_557 yes
N(1) C(1) C(2) C(3) -1(1) . . . yes
N(1) C(1) C(2) C(1) 0.4(3) . 13_557 13_557 yes
N(1) C(1) C(2) C(3) 179.1(5) . 13_557 . yes
N(1) C(1) S(1) C(1) 56.2(6) 13_557 13_557 14_557 yes
N(1) C(1) C(2) C(3) -1(1) 13_557 13_557 . yes
N(1) C(2) C(2) C(1) 0.7(5) . 13_557 13_557 yes
N(1) C(2) C(2) C(3) 180.0 . 13_557 . yes
C(1) C(1) S(1) C(2) -23.2(3) 3_545 . . yes
C(1) C(1) S(1) C(2) -126.2(6) 3_545 . 3_545 yes
C(1) C(1) C(2) C(3) -133.9(5) 3_545 3_545 3_545 yes
C(1) C(1) N(1) C(2) 0.4(3) 13_557 . . yes
C(1) C(1) N(1) C(2) -0.9(6) 13_557 . 13_557 yes
C(1) C(1) N(1) C(3) 0.0 13_557 . . yes
C(1) C(1) C(2) C(3) -1.3(8) 13_557 13_557 . yes
C(1) C(2) C(2) C(1) 1.5(9) . 13_557 13_557 yes
C(1) C(2) C(2) C(3) -179.3(5) . 13_557 . yes
C(1) C(2) C(2) C(3) -179.3(5) . 13_557 . yes
