#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517776.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_1517776
loop_
_publ_author_name
'Mehdi Amirnasr'
'Mahdieh Rasouli'
'Kurt Mereiter'
_publ_section_title
;
 Copper(I) complexes of new N2S2 donor Schiff-base ligands derived from
 1,2-bis-(2-amino-phenylsulfanyl)ethane
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              230
_journal_page_last               235
_journal_volume                  404
_journal_year                    2013
_chemical_formula_moiety         'C80 H66 Cu2 I2 N2 P2 S2'
_chemical_formula_sum            'C80 H66 Cu2 I2 N2 P2 S2'
_chemical_formula_weight         1562.29
_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
_cell_angle_alpha                104.8020(10)
_cell_angle_beta                 93.5370(10)
_cell_angle_gamma                119.1760(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3953(2)
_cell_length_b                   11.5651(2)
_cell_length_c                   15.9616(2)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     1731.95(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32633
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_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)+(0.0470P)²+0.5185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                8953
_reflns_number_total             10079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-230-235-1.cif
_cod_data_source_block           1552-Amir19-R2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517776
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
I1 I 0.466635(11) 0.714595(12) 0.714794(8) 0.02363(4) Uani 1 1 d .
Cu1 Cu 0.70606(2) 0.83218(2) 0.678267(13) 0.01668(5) Uani 1 1 d .
P1 P 0.78581(4) 1.04586(4) 0.66609(3) 0.01606(8) Uani 1 1 d .
S1 S 0.71185(4) 0.67540(4) 0.55356(3) 0.01788(8) Uani 1 1 d .
N1 N 0.86711(15) 0.82702(14) 0.74326(9) 0.0163(3) Uani 1 1 d .
C1 C 0.55716(18) 0.50216(17) 0.52879(12) 0.0213(3) Uani 1 1 d .
H1A H 0.5744 0.4284 0.4969 0.026 Uiso 1 1 calc R
H1B H 0.5307 0.4860 0.5845 0.026 Uiso 1 1 calc R
C2 C 0.83449(17) 0.65037(17) 0.60788(11) 0.0176(3) Uani 1 1 d .
C3 C 0.8626(2) 0.55000(18) 0.56110(12) 0.0226(3) Uani 1 1 d .
H3 H 0.8147 0.4945 0.5013 0.027 Uiso 1 1 calc R
C4 C 0.9602(2) 0.53121(19) 0.60169(12) 0.0241(3) Uani 1 1 d .
H4 H 0.9782 0.4622 0.5698 0.029 Uiso 1 1 calc R
C5 C 1.0318(2) 0.6131(2) 0.68885(12) 0.0236(3) Uani 1 1 d .
H5 H 1.0997 0.6010 0.7161 0.028 Uiso 1 1 calc R
C6 C 1.00424(19) 0.71246(18) 0.73616(11) 0.0205(3) Uani 1 1 d .
H6 H 1.0528 0.7673 0.7959 0.025 Uiso 1 1 calc R
C7 C 0.90510(17) 0.73266(17) 0.69640(11) 0.0172(3) Uani 1 1 d .
C8 C 0.95100(17) 0.92902(17) 0.81488(11) 0.0180(3) Uani 1 1 d .
H8 H 1.0426 0.9499 0.8307 0.022 Uiso 1 1 calc R
C9 C 0.90394(18) 1.00990(17) 0.86992(11) 0.0183(3) Uani 1 1 d .
H9 H 0.8084 0.9769 0.8552 0.022 Uiso 1 1 calc R
C10 C 0.98179(17) 1.12918(17) 0.94109(11) 0.0173(3) Uani 1 1 d .
C11 C 1.13421(18) 1.20505(17) 0.96456(11) 0.0181(3) Uani 1 1 d .
C12 C 1.21219(19) 1.21490(19) 0.89920(12) 0.0231(3) Uani 1 1 d .
H12 H 1.1672 1.1784 0.8384 0.028 Uiso 1 1 calc R
C13 C 1.3545(2) 1.2774(2) 0.92225(15) 0.0312(4) Uani 1 1 d .
H13 H 1.4060 1.2834 0.8772 0.037 Uiso 1 1 calc R
C14 C 1.4213(2) 1.3308(2) 1.01087(16) 0.0335(4) Uani 1 1 d .
H14 H 1.5181 1.3706 1.0265 0.040 Uiso 1 1 calc R
C15 C 1.3462(2) 1.3258(2) 1.07683(14) 0.0286(4) Uani 1 1 d .
H15 H 1.3921 1.3638 1.1376 0.034 Uiso 1 1 calc R
C16 C 1.20467(19) 1.26563(18) 1.05433(12) 0.0219(3) Uani 1 1 d .
H16 H 1.1547 1.2652 1.0999 0.026 Uiso 1 1 calc R
C17 C 0.90790(18) 1.18218(18) 0.99757(11) 0.0188(3) Uani 1 1 d .
C18 C 0.9569(2) 1.32589(19) 1.03060(11) 0.0231(3) Uani 1 1 d .
H18 H 1.0417 1.3914 1.0204 0.028 Uiso 1 1 calc R
C19 C 0.8813(2) 1.3729(2) 1.07844(12) 0.0287(4) Uani 1 1 d .
H19 H 0.9139 1.4703 1.0993 0.034 Uiso 1 1 calc R
C20 C 0.7592(2) 1.2789(2) 1.09587(13) 0.0314(4) Uani 1 1 d .
H20 H 0.7082 1.3117 1.1284 0.038 Uiso 1 1 calc R
C21 C 0.7115(2) 1.1362(2) 1.06543(13) 0.0291(4) Uani 1 1 d .
H21 H 0.6290 1.0716 1.0783 0.035 Uiso 1 1 calc R
C22 C 0.78494(19) 1.0883(2) 1.01622(12) 0.0232(3) Uani 1 1 d .
H22 H 0.7513 0.9907 0.9950 0.028 Uiso 1 1 calc R
C23 C 0.74384(17) 1.16635(17) 0.73676(11) 0.0181(3) Uani 1 1 d .
C24 C 0.67872(18) 1.13056(19) 0.80532(12) 0.0210(3) Uani 1 1 d .
H24 H 0.6549 1.0438 0.8135 0.025 Uiso 1 1 calc R
C25 C 0.64840(19) 1.2220(2) 0.86204(13) 0.0249(4) Uani 1 1 d .
H25 H 0.6042 1.1973 0.9086 0.030 Uiso 1 1 calc R
C26 C 0.68268(19) 1.3481(2) 0.85030(13) 0.0261(4) Uani 1 1 d .
H26 H 0.6628 1.4102 0.8893 0.031 Uiso 1 1 calc R
C27 C 0.74603(19) 1.38463(19) 0.78179(14) 0.0262(4) Uani 1 1 d .
H27 H 0.7689 1.4712 0.7737 0.031 Uiso 1 1 calc R
C28 C 0.77586(18) 1.29372(18) 0.72494(12) 0.0219(3) Uani 1 1 d .
H28 H 0.8183 1.3183 0.6777 0.026 Uiso 1 1 calc R
C29 C 0.72837(19) 1.03509(19) 0.55347(11) 0.0213(3) Uani 1 1 d .
C30 C 0.8049(2) 1.1368(2) 0.51499(13) 0.0292(4) Uani 1 1 d .
H30 H 0.8928 1.2150 0.5473 0.035 Uiso 1 1 calc R
C31 C 0.7532(3) 1.1245(3) 0.42978(14) 0.0389(5) Uani 1 1 d .
H31 H 0.8049 1.1953 0.4047 0.047 Uiso 1 1 calc R
C32 C 0.6263(3) 1.0088(3) 0.38140(14) 0.0400(5) Uani 1 1 d .
H32 H 0.5908 1.0005 0.3233 0.048 Uiso 1 1 calc R
C33 C 0.5515(2) 0.9058(3) 0.41781(14) 0.0358(5) Uani 1 1 d .
H33 H 0.4655 0.8258 0.3841 0.043 Uiso 1 1 calc R
C34 C 0.60143(19) 0.9183(2) 0.50366(13) 0.0255(4) Uani 1 1 d .
H34 H 0.5490 0.8473 0.5284 0.031 Uiso 1 1 calc R
C35 C 0.97279(17) 1.15009(17) 0.68079(11) 0.0177(3) Uani 1 1 d .
C36 C 1.03386(19) 1.08513(19) 0.63122(13) 0.0247(4) Uani 1 1 d .
H36 H 0.9788 0.9896 0.5950 0.030 Uiso 1 1 calc R
C37 C 1.1744(2) 1.1589(2) 0.63437(14) 0.0302(4) Uani 1 1 d .
H37 H 1.2145 1.1139 0.5996 0.036 Uiso 1 1 calc R
C38 C 1.2563(2) 1.2979(2) 0.68805(14) 0.0290(4) Uani 1 1 d .
H38 H 1.3522 1.3484 0.6896 0.035 Uiso 1 1 calc R
C39 C 1.1981(2) 1.3628(2) 0.73921(14) 0.0280(4) Uani 1 1 d .
H39 H 1.2543 1.4576 0.7767 0.034 Uiso 1 1 calc R
C40 C 1.05656(19) 1.28925(18) 0.73587(13) 0.0234(3) Uani 1 1 d .
H40 H 1.0171 1.3343 0.7713 0.028 Uiso 1 1 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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
N1 Cu1 P1 109.44(4) .
N1 Cu1 S1 84.63(4) .
P1 Cu1 S1 112.579(17) .
N1 Cu1 I1 120.28(4) .
P1 Cu1 I1 116.348(14) .
S1 Cu1 I1 109.298(13) .
C29 P1 C35 101.15(8) .
C29 P1 C23 103.91(8) .
C35 P1 C23 104.06(8) .
C29 P1 Cu1 111.62(6) .
C35 P1 Cu1 114.36(5) .
C23 P1 Cu1 119.65(6) .
C2 S1 C1 100.05(8) .
C2 S1 Cu1 97.66(5) .
C1 S1 Cu1 108.88(6) .
C8 N1 C7 119.55(14) .
C8 N1 Cu1 120.03(11) .
C7 N1 Cu1 118.34(10) .
C1 C1 S1 107.54(16) 2_666
C1 C1 H1A 110.2 2_666
S1 C1 H1A 110.2 .
C1 C1 H1B 110.2 2_666
S1 C1 H1B 110.2 .
H1A C1 H1B 108.5 .
C3 C2 C7 120.07(16) .
C3 C2 S1 119.42(13) .
C7 C2 S1 120.49(12) .
C4 C3 C2 120.26(16) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C3 C4 C5 120.17(16) .
C3 C4 H4 119.9 .
C5 C4 H4 119.9 .
C6 C5 C4 120.12(17) .
C6 C5 H5 119.9 .
C4 C5 H5 119.9 .
C5 C6 C7 120.62(16) .
C5 C6 H6 119.7 .
C7 C6 H6 119.7 .
C2 C7 C6 118.75(15) .
C2 C7 N1 118.21(15) .
C6 C7 N1 122.94(15) .
N1 C8 C9 119.39(15) .
N1 C8 H8 120.3 .
C9 C8 H8 120.3 .
C10 C9 C8 126.93(16) .
C10 C9 H9 116.5 .
C8 C9 H9 116.5 .
C9 C10 C11 122.99(15) .
C9 C10 C17 117.53(15) .
C11 C10 C17 119.47(14) .
C12 C11 C16 118.12(16) .
C12 C11 C10 121.66(15) .
C16 C11 C10 120.18(16) .
C13 C12 C11 120.93(18) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C14 C13 C12 120.1(2) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C15 119.82(19) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
C16 C15 C14 120.35(18) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C15 C16 C11 120.61(18) .
C15 C16 H16 119.7 .
C11 C16 H16 119.7 .
C18 C17 C22 118.75(16) .
C18 C17 C10 120.89(16) .
C22 C17 C10 120.33(15) .
C19 C18 C17 120.06(18) .
C19 C18 H18 120.0 .
C17 C18 H18 120.0 .
C20 C19 C18 120.65(18) .
C20 C19 H19 119.7 .
C18 C19 H19 119.7 .
C19 C20 C21 119.69(18) .
C19 C20 H20 120.2 .
C21 C20 H20 120.2 .
C22 C21 C20 119.97(19) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C21 C22 C17 120.84(18) .
C21 C22 H22 119.6 .
C17 C22 H22 119.6 .
C24 C23 C28 118.86(16) .
C24 C23 P1 118.82(13) .
C28 C23 P1 122.31(13) .
C23 C24 C25 120.28(17) .
C23 C24 H24 119.9 .
C25 C24 H24 119.9 .
C26 C25 C24 120.06(18) .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C25 C26 C27 120.42(17) .
C25 C26 H26 119.8 .
C27 C26 H26 119.8 .
C26 C27 C28 119.72(17) .
C26 C27 H27 120.1 .
C28 C27 H27 120.1 .
C27 C28 C23 120.63(17) .
C27 C28 H28 119.7 .
C23 C28 H28 119.7 .
C34 C29 C30 118.84(17) .
C34 C29 P1 117.72(14) .
C30 C29 P1 123.44(14) .
C31 C30 C29 120.6(2) .
C31 C30 H30 119.7 .
C29 C30 H30 119.7 .
C32 C31 C30 120.0(2) .
C32 C31 H31 120.0 .
C30 C31 H31 120.0 .
C33 C32 C31 119.93(19) .
C33 C32 H32 120.0 .
C31 C32 H32 120.0 .
C32 C33 C34 120.5(2) .
C32 C33 H33 119.8 .
C34 C33 H33 119.8 .
C33 C34 C29 120.2(2) .
C33 C34 H34 119.9 .
C29 C34 H34 119.9 .
C36 C35 C40 118.62(16) .
C36 C35 P1 116.69(13) .
C40 C35 P1 124.67(13) .
C37 C36 C35 120.65(17) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C38 C37 C36 120.24(18) .
C38 C37 H37 119.9 .
C36 C37 H37 119.9 .
C39 C38 C37 119.86(18) .
C39 C38 H38 120.1 .
C37 C38 H38 120.1 .
C38 C39 C40 120.08(18) .
C38 C39 H39 120.0 .
C40 C39 H39 120.0 .
C35 C40 C39 120.51(17) .
C35 C40 H40 119.7 .
C39 C40 H40 119.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5724(2) .
Cu1 N1 2.0859(14) .
Cu1 P1 2.2468(5) .
Cu1 S1 2.3544(4) .
P1 C29 1.8265(18) .
P1 C35 1.8269(18) .
P1 C23 1.8320(17) .
S1 C2 1.7781(17) .
S1 C1 1.8286(18) .
N1 C8 1.300(2) .
N1 C7 1.422(2) .
C1 C1 1.520(3) 2_666
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.399(2) .
C2 C7 1.406(2) .
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 C5 1.390(3) .
C4 H4 0.9500 .
C5 C6 1.388(2) .
C5 H5 0.9500 .
C6 C7 1.407(2) .
C6 H6 0.9500 .
C8 C9 1.436(2) .
C8 H8 0.9500 .
C9 C10 1.365(2) .
C9 H9 0.9500 .
C10 C11 1.481(2) .
C10 C17 1.487(2) .
C11 C12 1.403(2) .
C11 C16 1.409(2) .
C12 C13 1.392(3) .
C12 H12 0.9500 .
C13 C14 1.387(3) .
C13 H13 0.9500 .
C14 C15 1.393(3) .
C14 H14 0.9500 .
C15 C16 1.386(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.401(2) .
C17 C22 1.401(3) .
C18 C19 1.395(3) .
C18 H18 0.9500 .
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 C21 1.393(3) .
C20 H20 0.9500 .
C21 C22 1.390(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.397(2) .
C23 C28 1.402(2) .
C24 C25 1.401(2) .
C24 H24 0.9500 .
C25 C26 1.381(3) .
C25 H25 0.9500 .
C26 C27 1.390(3) .
C26 H26 0.9500 .
C27 C28 1.394(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.398(3) .
C29 C30 1.399(3) .
C30 C31 1.392(3) .
C30 H30 0.9500 .
C31 C32 1.388(4) .
C31 H31 0.9500 .
C32 C33 1.382(4) .
C32 H32 0.9500 .
C33 C34 1.394(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.396(2) .
C35 C40 1.396(2) .
C36 C37 1.389(3) .
C36 H36 0.9500 .
C37 C38 1.387(3) .
C37 H37 0.9500 .
C38 C39 1.382(3) .
C38 H38 0.9500 .
C39 C40 1.398(3) .
C39 H39 0.9500 .
C40 H40 0.9500 .
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_4
N1 Cu1 P1 C29 132.30(8) .
S1 Cu1 P1 C29 40.05(7) .
I1 Cu1 P1 C29 -87.21(6) .
N1 Cu1 P1 C35 18.23(7) .
S1 Cu1 P1 C35 -74.02(6) .
I1 Cu1 P1 C35 158.72(6) .
N1 Cu1 P1 C23 -106.15(7) .
S1 Cu1 P1 C23 161.60(6) .
I1 Cu1 P1 C23 34.35(7) .
N1 Cu1 S1 C2 6.39(7) .
P1 Cu1 S1 C2 115.23(6) .
I1 Cu1 S1 C2 -113.86(6) .
N1 Cu1 S1 C1 109.81(7) .
P1 Cu1 S1 C1 -141.35(6) .
I1 Cu1 S1 C1 -10.44(6) .
P1 Cu1 N1 C8 45.94(13) .
S1 Cu1 N1 C8 158.01(13) .
I1 Cu1 N1 C8 -92.75(13) .
P1 Cu1 N1 C7 -117.55(11) .
S1 Cu1 N1 C7 -5.48(11) .
I1 Cu1 N1 C7 103.76(11) .
C2 S1 C1 C1 -173.08(16) 2_666
Cu1 S1 C1 C1 85.16(17) 2_666
C1 S1 C2 C3 62.37(15) .
Cu1 S1 C2 C3 173.19(13) .
C1 S1 C2 C7 -119.08(14) .
Cu1 S1 C2 C7 -8.26(14) .
C7 C2 C3 C4 0.0(3) .
S1 C2 C3 C4 178.52(14) .
C2 C3 C4 C5 -0.7(3) .
C3 C4 C5 C6 1.1(3) .
C4 C5 C6 C7 -0.7(3) .
C3 C2 C7 C6 0.4(2) .
S1 C2 C7 C6 -178.14(13) .
C3 C2 C7 N1 -176.04(15) .
S1 C2 C7 N1 5.4(2) .
C5 C6 C7 C2 0.0(3) .
C5 C6 C7 N1 176.24(16) .
C8 N1 C7 C2 -161.93(15) .
Cu1 N1 C7 C2 1.65(19) .
C8 N1 C7 C6 21.8(2) .
Cu1 N1 C7 C6 -174.63(13) .
C7 N1 C8 C9 -169.87(14) .
Cu1 N1 C8 C9 26.8(2) .
N1 C8 C9 C10 -172.02(16) .
C8 C9 C10 C11 9.0(3) .
C8 C9 C10 C17 -169.94(16) .
C9 C10 C11 C12 36.1(2) .
C17 C10 C11 C12 -144.94(17) .
C9 C10 C11 C16 -141.71(17) .
C17 C10 C11 C16 37.3(2) .
C16 C11 C12 C13 2.7(3) .
C10 C11 C12 C13 -175.10(17) .
C11 C12 C13 C14 0.1(3) .
C12 C13 C14 C15 -2.1(3) .
C13 C14 C15 C16 1.1(3) .
C14 C15 C16 C11 1.8(3) .
C12 C11 C16 C15 -3.7(3) .
C10 C11 C16 C15 174.16(16) .
C9 C10 C17 C18 -139.29(17) .
C11 C10 C17 C18 41.7(2) .
C9 C10 C17 C22 38.5(2) .
C11 C10 C17 C22 -140.48(17) .
C22 C17 C18 C19 -2.2(3) .
C10 C17 C18 C19 175.68(16) .
C17 C18 C19 C20 1.7(3) .
C18 C19 C20 C21 0.1(3) .
C19 C20 C21 C22 -1.3(3) .
C20 C21 C22 C17 0.8(3) .
C18 C17 C22 C21 0.9(3) .
C10 C17 C22 C21 -176.94(17) .
C29 P1 C23 C24 133.89(14) .
C35 P1 C23 C24 -120.59(14) .
Cu1 P1 C23 C24 8.59(16) .
C29 P1 C23 C28 -46.67(16) .
C35 P1 C23 C28 58.85(16) .
Cu1 P1 C23 C28 -171.97(12) .
C28 C23 C24 C25 -1.1(3) .
P1 C23 C24 C25 178.34(14) .
C23 C24 C25 C26 0.1(3) .
C24 C25 C26 C27 0.7(3) .
C25 C26 C27 C28 -0.4(3) .
C26 C27 C28 C23 -0.7(3) .
C24 C23 C28 C27 1.4(3) .
P1 C23 C28 C27 -178.04(14) .
C35 P1 C29 C34 152.27(14) .
C23 P1 C29 C34 -100.03(15) .
Cu1 P1 C29 C34 30.25(15) .
C35 P1 C29 C30 -27.47(18) .
C23 P1 C29 C30 80.23(17) .
Cu1 P1 C29 C30 -149.49(15) .
C34 C29 C30 C31 2.3(3) .
P1 C29 C30 C31 -177.98(16) .
C29 C30 C31 C32 -1.6(3) .
C30 C31 C32 C33 -0.2(3) .
C31 C32 C33 C34 1.3(3) .
C32 C33 C34 C29 -0.5(3) .
C30 C29 C34 C33 -1.3(3) .
P1 C29 C34 C33 178.99(14) .
C29 P1 C35 C36 -70.13(15) .
C23 P1 C35 C36 -177.71(14) .
Cu1 P1 C35 C36 49.97(15) .
C29 P1 C35 C40 108.27(16) .
C23 P1 C35 C40 0.69(17) .
Cu1 P1 C35 C40 -131.63(14) .
C40 C35 C36 C37 -2.1(3) .
P1 C35 C36 C37 176.37(16) .
C35 C36 C37 C38 1.0(3) .
C36 C37 C38 C39 0.6(3) .
C37 C38 C39 C40 -1.0(3) .
C36 C35 C40 C39 1.8(3) .
P1 C35 C40 C39 -176.60(15) .
C38 C39 C40 C35 -0.2(3) .
