#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300842.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_4300842
loop_
_publ_author_name
'Tarlok S. Lobana'
'Ritu Sharma'
'Renu Sharma'
'Sheetal Mehra'
'Alfonso Castineiras'
'Peter Turner'
_publ_contact_author_email       TARLOKSLOBANA@YAHOO.CO.IN
_publ_contact_author_name        'Tarlok S. Lobana'
_publ_section_title
;

Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear

Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuILinear Polymers

{Cu6(SC5H4NH)6I6}n.2nCH3CN and {CuI6(SC3H6N2)6X6}n (X = Br, I)

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1914
_journal_page_last               1921
_journal_paper_doi               10.1021/ic0484809
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C83 H77 Cu3 I3 N P6 S'
_chemical_formula_weight         1877.66
_chemical_name_systematic
;

?

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6109(18)
_cell_length_b                   23.191(4)
_cell_length_c                   32.917(5)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.14
_cell_volume                     8864(2)
_computing_cell_refinement       'SMART-Software (Bruker, 1998)'
_computing_data_collection       'SMART-Software (Bruker, 1998)'
_computing_data_reduction        'SAINT-Software (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART CCD-1000 Bruker'
_diffrn_measurement_method       'omega 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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.1976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            18160
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.284
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.00412(19)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         18160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0724
_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)+(0.1093P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                6605
_reflns_number_total             18160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484809si20041104_101328_2.cif
_cod_data_source_block           01il02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14971(15) -0.42198(8) -0.72134(6) 0.0589(5) Uani 1 1 d . . .
Cu2 Cu 0.27137(14) -0.52806(8) -0.76624(5) 0.0543(5) Uani 1 1 d . . .
Cu3 Cu 0.33159(19) -0.58984(9) -0.57668(6) 0.0689(6) Uani 1 1 d . . .
I1 I 0.07742(9) -0.53262(4) -0.71981(3) 0.0596(3) Uani 1 1 d . . .
I2 I 0.37571(8) -0.42844(4) -0.74473(3) 0.0585(3) Uani 1 1 d . . .
I3 I 0.41627(17) -0.63022(7) -0.50551(4) 0.1154(6) Uani 1 1 d . . .
S1 S 0.1384(5) -0.5632(2) -0.56476(16) 0.0855(15) Uani 1 1 d . . .
P11 P 0.0680(4) -0.37566(16) -0.77355(13) 0.0564(10) Uani 1 1 d . . .
P12 P 0.2029(4) -0.51502(17) -0.82983(13) 0.0561(11) Uani 1 1 d . . .
P21 P 0.1575(4) -0.39849(17) -0.65516(14) 0.0595(11) Uani 1 1 d . . .
P22 P 0.4248(4) -0.50726(19) -0.59511(13) 0.0650(11) Uani 1 1 d . . .
P31 P 0.3940(3) -0.60023(16) -0.74974(13) 0.0555(10) Uani 1 1 d . . .
P32 P 0.3314(4) -0.66311(19) -0.62288(13) 0.0622(12) Uani 1 1 d . . .
N131 N 0.1040(19) -0.6593(7) -0.5212(5) 0.118(7) Uani 1 1 d . . .
H131 H 0.1767 -0.6649 -0.5244 0.142 Uiso 1 1 d R . .
C1 C 0.1243(14) -0.3992(5) -0.8209(4) 0.053(4) Uani 1 1 d . . .
H1A H 0.0981 -0.3732 -0.8421 0.063 Uiso 1 1 d R . .
H1B H 0.2077 -0.3971 -0.8200 0.063 Uiso 1 1 d R . .
C2 C 0.0870(13) -0.4640(6) -0.8326(5) 0.067(4) Uani 1 1 d . . .
H2A H 0.0561 -0.4641 -0.8600 0.080 Uiso 1 1 d R . .
H2B H 0.0260 -0.4763 -0.8144 0.080 Uiso 1 1 d R . .
C3 C 0.2271(13) -0.4538(6) -0.6228(4) 0.058(4) Uani 1 1 d . . .
H3A H 0.2210 -0.4422 -0.5945 0.069 Uiso 1 1 d R . .
H3B H 0.1865 -0.4901 -0.6259 0.069 Uiso 1 1 d R . .
C4 C 0.3550(13) -0.4628(7) -0.6335(5) 0.067(5) Uani 1 1 d . . .
H4A H 0.3934 -0.4257 -0.6351 0.080 Uiso 1 1 d R . .
H4B H 0.3612 -0.4813 -0.6598 0.080 Uiso 1 1 d R . .
C5 C 0.4175(14) -0.6131(6) -0.6960(4) 0.061(4) Uani 1 1 d . . .
H5A H 0.4854 -0.6370 -0.6926 0.073 Uiso 1 1 d R . .
H5B H 0.4315 -0.5766 -0.6825 0.073 Uiso 1 1 d R . .
C6 C 0.3143(13) -0.6429(7) -0.6762(4) 0.061(4) Uani 1 1 d . . .
H6A H 0.2969 -0.6774 -0.6916 0.073 Uiso 1 1 d R . .
H6B H 0.2483 -0.6174 -0.6784 0.073 Uiso 1 1 d R . .
C11 C -0.0884(11) -0.3811(6) -0.7815(5) 0.051(4) Uani 1 1 d . . .
C12 C -0.1374(14) -0.3654(7) -0.8168(6) 0.075(5) Uani 1 1 d . . .
H12 H -0.0925 -0.3472 -0.8364 0.090 Uiso 1 1 d R . .
C13 C -0.2536(17) -0.3754(9) -0.8249(7) 0.088(6) Uani 1 1 d . . .
H13 H -0.2867 -0.3689 -0.8502 0.106 Uiso 1 1 d R . .
C14 C -0.3128(16) -0.3952(7) -0.7935(7) 0.082(6) Uani 1 1 d . . .
H14 H -0.3918 -0.3989 -0.7973 0.099 Uiso 1 1 d R . .
C15 C -0.2716(15) -0.4109(8) -0.7555(6) 0.085(6) Uani 1 1 d . . .
H15 H -0.3175 -0.4254 -0.7347 0.102 Uiso 1 1 d R . .
C16 C -0.1526(14) -0.4024(6) -0.7524(5) 0.069(5) Uani 1 1 d . . .
H16 H -0.1168 -0.4124 -0.7281 0.082 Uiso 1 1 d R . .
C21 C 0.0940(15) -0.2973(6) -0.7779(5) 0.065(4) Uani 1 1 d . . .
C22 C 0.2031(13) -0.2800(7) -0.7850(6) 0.074(5) Uani 1 1 d . . .
H22 H 0.2620 -0.3070 -0.7874 0.089 Uiso 1 1 d R . .
C23 C 0.227(2) -0.2216(10) -0.7886(10) 0.144(12) Uani 1 1 d . . .
H23 H 0.2964 -0.2089 -0.7991 0.173 Uiso 1 1 d R . .
C24 C 0.143(3) -0.1827(9) -0.7762(8) 0.128(9) Uani 1 1 d . . .
H24 H 0.1650 -0.1444 -0.7723 0.153 Uiso 1 1 d R . .
C25 C 0.0232(19) -0.1982(7) -0.7689(7) 0.099(7) Uani 1 1 d . . .
H25 H -0.0354 -0.1713 -0.7655 0.119 Uiso 1 1 d R . .
C26 C 0.0052(15) -0.2586(7) -0.7674(5) 0.076(5) Uani 1 1 d . . .
H26 H -0.0661 -0.2730 -0.7594 0.091 Uiso 1 1 d R . .
C31 C 0.1371(13) -0.5769(6) -0.8512(4) 0.052(4) Uani 1 1 d . . .
C32 C 0.0321(14) -0.5996(8) -0.8356(6) 0.078(5) Uani 1 1 d . . .
H32 H -0.0033 -0.5796 -0.8145 0.094 Uiso 1 1 d R . .
C33 C -0.020(2) -0.6479(9) -0.8493(8) 0.116(8) Uani 1 1 d . . .
H33 H -0.0905 -0.6595 -0.8391 0.139 Uiso 1 1 d R . .
C34 C 0.036(3) -0.6798(10) -0.8791(8) 0.114(9) Uani 1 1 d . . .
H34 H 0.0028 -0.7135 -0.8888 0.137 Uiso 1 1 d R . .
C35 C 0.135(3) -0.6628(9) -0.8935(7) 0.127(10) Uani 1 1 d . . .
H35 H 0.1718 -0.6861 -0.9124 0.152 Uiso 1 1 d R . .
C36 C 0.188(2) -0.6103(8) -0.8817(7) 0.102(7) Uani 1 1 d . . .
H36 H 0.2564 -0.5984 -0.8940 0.122 Uiso 1 1 d R . .
C41 C 0.2941(14) -0.4865(6) -0.8701(5) 0.061(4) Uani 1 1 d . . .
C42 C 0.2626(16) -0.4751(8) -0.9084(5) 0.077(5) Uani 1 1 d . . .
H42 H 0.1867 -0.4821 -0.9160 0.092 Uiso 1 1 d R . .
C43 C 0.338(2) -0.4535(8) -0.9371(7) 0.099(7) Uani 1 1 d . . .
H43 H 0.3118 -0.4466 -0.9634 0.119 Uiso 1 1 d R . .
C44 C 0.445(2) -0.4427(11) -0.9277(8) 0.123(9) Uani 1 1 d . . .
H44 H 0.4927 -0.4244 -0.9466 0.147 Uiso 1 1 d R . .
C45 C 0.4913(18) -0.4584(9) -0.8889(6) 0.097(7) Uani 1 1 d . . .
H45 H 0.5693 -0.4546 -0.8831 0.116 Uiso 1 1 d R . .
C46 C 0.4143(18) -0.4793(7) -0.8606(5) 0.081(5) Uani 1 1 d . . .
H46 H 0.4407 -0.4891 -0.8348 0.097 Uiso 1 1 d R . .
C51 C 0.0214(13) -0.3901(6) -0.6281(5) 0.058(4) Uani 1 1 d . . .
C52 C -0.0431(17) -0.3400(8) -0.6340(7) 0.099(7) Uani 1 1 d . . .
H52 H -0.0145 -0.3098 -0.6496 0.119 Uiso 1 1 d R . .
C53 C -0.151(2) -0.3362(13) -0.6159(11) 0.176(14) Uani 1 1 d . . .
H53 H -0.1992 -0.3062 -0.6235 0.211 Uiso 1 1 d R . .
C54 C -0.1870(17) -0.3732(10) -0.5886(8) 0.102(7) Uani 1 1 d . . .
H54 H -0.2502 -0.3649 -0.5722 0.122 Uiso 1 1 d R . .
C55 C -0.132(2) -0.4214(11) -0.5852(9) 0.143(10) Uani 1 1 d . . .
H55 H -0.1604 -0.4504 -0.5684 0.172 Uiso 1 1 d R . .
C56 C -0.0293(16) -0.4297(10) -0.6069(8) 0.122(9) Uani 1 1 d . . .
H56 H 0.0046 -0.4660 -0.6061 0.147 Uiso 1 1 d R . .
C61 C 0.2280(15) -0.3323(8) -0.6434(6) 0.072(5) Uani 1 1 d . . .
C62 C 0.2527(16) -0.2938(8) -0.6728(6) 0.083(6) Uani 1 1 d . . .
H62 H 0.2379 -0.3028 -0.6998 0.100 Uiso 1 1 d R . .
C63 C 0.300(2) -0.2408(9) -0.6629(7) 0.108(8) Uani 1 1 d . . .
H63 H 0.3065 -0.2132 -0.6833 0.129 Uiso 1 1 d R . .
C64 C 0.338(3) -0.2270(12) -0.6259(11) 0.167(13) Uani 1 1 d . . .
H64 H 0.3788 -0.1932 -0.6213 0.200 Uiso 1 1 d R . .
C65 C 0.314(3) -0.2643(12) -0.5949(9) 0.20(2) Uani 1 1 d . . .
H65 H 0.3326 -0.2544 -0.5684 0.243 Uiso 1 1 d R . .
C66 C 0.258(3) -0.3193(11) -0.6031(8) 0.153(12) Uani 1 1 d . . .
H66 H 0.2437 -0.3453 -0.5822 0.184 Uiso 1 1 d R . .
C71 C 0.4413(16) -0.4540(7) -0.5553(6) 0.073(5) Uani 1 1 d . . .
C72 C 0.505(2) -0.4040(10) -0.5621(7) 0.113(8) Uani 1 1 d . . .
H72 H 0.5420 -0.3989 -0.5869 0.135 Uiso 1 1 d R . .
C73 C 0.515(2) -0.3628(11) -0.5330(9) 0.143(11) Uani 1 1 d . . .
H73 H 0.5558 -0.3293 -0.5384 0.172 Uiso 1 1 d R . .
C74 C 0.466(3) -0.3696(14) -0.4983(10) 0.179(15) Uani 1 1 d . . .
H74 H 0.4868 -0.3453 -0.4771 0.215 Uiso 1 1 d R . .
C75 C 0.381(2) -0.4146(12) -0.4913(8) 0.145(10) Uani 1 1 d . . .
H75 H 0.3312 -0.4149 -0.4691 0.174 Uiso 1 1 d R . .
C76 C 0.381(2) -0.4555(10) -0.5199(6) 0.115(8) Uani 1 1 d . . .
H76 H 0.3366 -0.4880 -0.5151 0.138 Uiso 1 1 d R . .
C81 C 0.5693(15) -0.5177(7) -0.6145(5) 0.069(5) Uani 1 1 d . . .
C82 C 0.6207(18) -0.4856(9) -0.6434(6) 0.090(6) Uani 1 1 d . . .
H82 H 0.5803 -0.4551 -0.6549 0.108 Uiso 1 1 d R . .
C83 C 0.727(2) -0.4961(10) -0.6560(7) 0.115(8) Uani 1 1 d . . .
H83 H 0.7636 -0.4711 -0.6739 0.138 Uiso 1 1 d R . .
C84 C 0.783(2) -0.5451(12) -0.6418(8) 0.122(9) Uani 1 1 d . . .
H84 H 0.8557 -0.5524 -0.6526 0.146 Uiso 1 1 d R . .
C85 C 0.744(2) -0.5829(13) -0.6145(9) 0.138(10) Uani 1 1 d . . .
H85 H 0.7818 -0.6162 -0.6061 0.166 Uiso 1 1 d R . .
C86 C 0.6345(18) -0.5636(10) -0.6004(7) 0.116(8) Uani 1 1 d . . .
H86 H 0.6028 -0.5844 -0.5789 0.139 Uiso 1 1 d R . .
C91 C 0.5356(12) -0.5870(6) -0.7718(5) 0.056(4) Uani 1 1 d . . .
C92 C 0.6307(15) -0.5681(7) -0.7495(7) 0.093(6) Uani 1 1 d . . .
H92 H 0.6262 -0.5681 -0.7213 0.111 Uiso 1 1 d R . .
C93 C 0.7303(19) -0.5495(8) -0.7675(6) 0.087(7) Uani 1 1 d . . .
H93 H 0.7892 -0.5335 -0.7520 0.104 Uiso 1 1 d R . .
C94 C 0.7405(18) -0.5546(8) -0.8063(9) 0.101(8) Uani 1 1 d . . .
H94 H 0.8095 -0.5441 -0.8185 0.121 Uiso 1 1 d R . .
C95 C 0.658(2) -0.5739(9) -0.8287(7) 0.105(7) Uani 1 1 d . . .
H95 H 0.6684 -0.5769 -0.8566 0.126 Uiso 1 1 d R . .
C96 C 0.5534(18) -0.5901(8) -0.8120(6) 0.091(6) Uani 1 1 d . . .
H96 H 0.4949 -0.6035 -0.8288 0.109 Uiso 1 1 d R . .
C101 C 0.3730(16) -0.6750(7) -0.7686(5) 0.067(5) Uani 1 1 d . . .
C102 C 0.2654(18) -0.6837(7) -0.7857(5) 0.080(6) Uani 1 1 d . . .
H102 H 0.2127 -0.6536 -0.7876 0.096 Uiso 1 1 d R . .
C103 C 0.237(2) -0.7404(9) -0.8005(7) 0.107(7) Uani 1 1 d . . .
H103 H 0.1646 -0.7483 -0.8111 0.129 Uiso 1 1 d R . .
C104 C 0.325(3) -0.7845(10) -0.7984(7) 0.121(9) Uani 1 1 d . . .
H104 H 0.3103 -0.8216 -0.8080 0.145 Uiso 1 1 d R . .
C105 C 0.424(2) -0.7714(8) -0.7830(8) 0.111(8) Uani 1 1 d . . .
H105 H 0.4814 -0.7992 -0.7827 0.133 Uiso 1 1 d R . .
C106 C 0.4487(16) -0.7154(8) -0.7662(6) 0.095(7) Uani 1 1 d . . .
H106 H 0.5192 -0.7085 -0.7537 0.114 Uiso 1 1 d R . .
C111 C 0.4431(14) -0.7163(7) -0.6249(4) 0.054(4) Uani 1 1 d . . .
C112 C 0.5368(17) -0.7118(11) -0.5982(6) 0.108(8) Uani 1 1 d . . .
H112 H 0.5379 -0.6814 -0.5797 0.130 Uiso 1 1 d R . .
C113 C 0.632(2) -0.7522(12) -0.5982(9) 0.162(13) Uani 1 1 d . . .
H113 H 0.6937 -0.7494 -0.5803 0.195 Uiso 1 1 d R . .
C114 C 0.623(2) -0.7970(9) -0.6281(8) 0.120(9) Uani 1 1 d . . .
H114 H 0.6809 -0.8246 -0.6294 0.144 Uiso 1 1 d R . .
C115 C 0.534(2) -0.8010(10) -0.6546(8) 0.103(8) Uani 1 1 d . . .
H115 H 0.5317 -0.8309 -0.6734 0.124 Uiso 1 1 d R . .
C116 C 0.4486(19) -0.7609(8) -0.6536(7) 0.093(6) Uani 1 1 d . . .
H116 H 0.3904 -0.7633 -0.6729 0.112 Uiso 1 1 d R . .
C121 C 0.2058(14) -0.7095(7) -0.6151(5) 0.061(4) Uani 1 1 d . . .
C122 C 0.2159(19) -0.7570(8) -0.5918(5) 0.082(6) Uani 1 1 d . . .
H122 H 0.2874 -0.7690 -0.5822 0.098 Uiso 1 1 d R . .
C123 C 0.116(2) -0.7878(8) -0.5823(5) 0.080(6) Uani 1 1 d . . .
H123 H 0.1224 -0.8199 -0.5655 0.096 Uiso 1 1 d R . .
C124 C 0.012(2) -0.7735(10) -0.5961(7) 0.095(7) Uani 1 1 d . . .
H124 H -0.0513 -0.7960 -0.5894 0.115 Uiso 1 1 d R . .
C125 C -0.001(2) -0.7263(11) -0.6198(8) 0.109(8) Uani 1 1 d . . .
H125 H -0.0732 -0.7159 -0.6295 0.131 Uiso 1 1 d R . .
C126 C 0.0948(16) -0.6938(8) -0.6292(6) 0.080(5) Uani 1 1 d . . .
H126 H 0.0864 -0.6610 -0.6452 0.097 Uiso 1 1 d R . .
C132 C 0.0643(19) -0.6107(8) -0.5383(5) 0.080(5) Uani 1 1 d . . .
C133 C -0.057(2) -0.6100(11) -0.5333(8) 0.132(9) Uani 1 1 d . . .
H133 H -0.1011 -0.5811 -0.5453 0.159 Uiso 1 1 d R . .
C134 C -0.114(4) -0.656(2) -0.5092(16) 0.29(4) Uani 1 1 d . . .
H134 H -0.1892 -0.6512 -0.4999 0.344 Uiso 1 1 d R . .
C135 C -0.059(5) -0.698(2) -0.5017(17) 0.29(4) Uani 1 1 d . . .
H135 H -0.1012 -0.7322 -0.4975 0.345 Uiso 1 1 d R . .
C136 C 0.049(4) -0.7020(13) -0.4993(9) 0.180(16) Uani 1 1 d . . .
H136 H 0.0871 -0.7302 -0.4844 0.216 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P11 Cu1 P21 130.17(17) . . y
P11 Cu1 I1 109.79(13) . . y
P21 Cu1 I1 102.99(12) . . y
P11 Cu1 I2 102.52(13) . . y
P21 Cu1 I2 104.33(13) . . y
I1 Cu1 I2 104.54(7) . . y
P11 Cu1 Cu2 101.64(13) . . ?
P21 Cu1 Cu2 128.07(13) . . ?
I1 Cu1 Cu2 54.20(5) . . ?
I2 Cu1 Cu2 53.48(5) . . ?
P11 Cu1 Cu3 170.89(12) . . ?
P21 Cu1 Cu3 54.71(11) . . ?
I1 Cu1 Cu3 61.21(5) . . ?
I2 Cu1 Cu3 82.07(5) . . ?
Cu2 Cu1 Cu3 74.60(5) . . ?
P12 Cu2 P31 122.87(17) . . y
P12 Cu2 I2 106.62(12) . . y
P31 Cu2 I2 106.70(12) . . y
P12 Cu2 I1 103.53(13) . . y
P31 Cu2 I1 110.90(12) . . y
I2 Cu2 I1 104.89(7) . . y
P12 Cu2 Cu1 99.76(12) . . ?
P31 Cu2 Cu1 137.36(14) . . ?
I2 Cu2 Cu1 54.52(5) . . ?
I1 Cu2 Cu1 53.53(5) . . ?
P12 Cu2 Cu3 164.91(12) . . ?
P31 Cu2 Cu3 62.27(12) . . ?
I2 Cu2 Cu3 83.56(5) . . ?
I1 Cu2 Cu3 62.45(5) . . ?
Cu1 Cu2 Cu3 76.79(5) . . ?
P32 Cu3 P22 116.65(18) . . y
P32 Cu3 S1 107.8(2) . . y
P22 Cu3 S1 105.97(18) . . y
P32 Cu3 I3 108.64(14) . . y
P22 Cu3 I3 110.38(15) . . y
S1 Cu3 I3 106.98(15) . . y
P32 Cu3 Cu2 61.28(12) . . ?
P22 Cu3 Cu2 66.87(12) . . ?
S1 Cu3 Cu2 89.97(13) . . ?
I3 Cu3 Cu2 162.67(7) . . ?
P32 Cu3 Cu1 87.56(12) . . ?
P22 Cu3 Cu1 57.10(12) . . ?
S1 Cu3 Cu1 69.89(13) . . ?
I3 Cu3 Cu1 163.44(7) . . ?
Cu2 Cu3 Cu1 28.61(2) . . ?
Cu1 I1 Cu2 72.28(6) . . y
Cu1 I1 I2 38.05(4) . . ?
Cu2 I1 I2 37.39(4) . . ?
Cu2 I2 Cu1 72.00(6) . . y
Cu2 I2 I1 37.72(4) . . ?
Cu1 I2 I1 37.42(4) . . ?
C132 S1 Cu3 114.1(8) . . ?
C1 P11 C11 102.6(8) . . ?
C1 P11 C21 100.0(7) . . ?
C11 P11 C21 102.6(7) . . ?
C1 P11 Cu1 111.7(5) . . ?
C11 P11 Cu1 119.7(6) . . ?
C21 P11 Cu1 117.5(5) . . ?
C31 P12 C2 101.0(7) . . ?
C31 P12 C41 104.9(8) . . ?
C2 P12 C41 99.2(7) . . ?
C31 P12 Cu2 114.3(5) . . ?
C2 P12 Cu2 113.5(5) . . ?
C41 P12 Cu2 121.2(6) . . ?
C61 P21 C51 101.5(8) . . ?
C61 P21 C3 105.7(8) . . ?
C51 P21 C3 99.9(7) . . ?
C61 P21 Cu1 116.0(7) . . ?
C51 P21 Cu1 117.6(6) . . ?
C3 P21 Cu1 114.0(5) . . ?
C81 P22 C71 104.3(8) . . ?
C81 P22 C4 104.1(8) . . ?
C71 P22 C4 99.3(8) . . ?
C81 P22 Cu3 114.8(6) . . ?
C71 P22 Cu3 115.5(7) . . ?
C4 P22 Cu3 116.7(6) . . ?
C5 P31 C91 106.3(7) . . ?
C5 P31 C101 101.0(7) . . ?
C91 P31 C101 98.2(7) . . ?
C5 P31 Cu2 116.8(5) . . ?
C91 P31 Cu2 110.3(5) . . ?
C101 P31 Cu2 121.9(6) . . ?
C111 P32 C6 102.7(7) . . ?
C111 P32 C121 100.2(8) . . ?
C6 P32 C121 101.4(8) . . ?
C111 P32 Cu3 122.5(5) . . ?
C6 P32 Cu3 116.7(6) . . ?
C121 P32 Cu3 110.3(5) . . ?
C132 N131 C136 131(3) . . ?
C132 N131 H131 114.2 . . ?
C136 N131 H131 114.3 . . ?
C2 C1 P11 113.4(10) . . ?
C2 C1 H1A 108.9 . . ?
P11 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
P11 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 P12 113.7(11) . . ?
C1 C2 H2A 108.8 . . ?
P12 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
P12 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 P21 112.5(11) . . ?
C4 C3 H3A 109.1 . . ?
P21 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
P21 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 P22 110.3(11) . . ?
C3 C4 H4A 109.6 . . ?
P22 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
P22 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 P31 111.9(11) . . ?
C6 C5 H5A 109.2 . . ?
P31 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
P31 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 P32 116.2(11) . . ?
C5 C6 H6A 108.2 . . ?
P32 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
P32 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C16 C11 C12 119.6(15) . . ?
C16 C11 P11 118.9(14) . . ?
C12 C11 P11 121.5(12) . . ?
C11 C12 C13 122.0(18) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 114.2(19) . . ?
C14 C13 H13 122.9 . . ?
C12 C13 H13 122.9 . . ?
C13 C14 C15 128.1(19) . . ?
C13 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C14 C15 C16 111.6(17) . . ?
C14 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C11 C16 C15 124.1(18) . . ?
C11 C16 H16 117.9 . . ?
C15 C16 H16 118.0 . . ?
C22 C21 C26 122.8(15) . . ?
C22 C21 P11 117.3(13) . . ?
C26 C21 P11 119.1(13) . . ?
C21 C22 C23 119.3(18) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 118(2) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 124(2) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 113.1(18) . . ?
C26 C25 H25 123.5 . . ?
C24 C25 H25 123.5 . . ?
C21 C26 C25 120.8(16) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 C31 C32 114.7(16) . . ?
C36 C31 P12 123.4(14) . . ?
C32 C31 P12 121.6(13) . . ?
C33 C32 C31 124.5(19) . . ?
C33 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 120(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 123(3) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.5 . . ?
C31 C36 C35 119(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.6 . . ?
C42 C41 C46 116.5(16) . . ?
C42 C41 P12 126.7(14) . . ?
C46 C41 P12 116.7(13) . . ?
C41 C42 C43 122.9(19) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 117(2) . . ?
C46 C45 H45 121.6 . . ?
C44 C45 H45 121.6 . . ?
C45 C46 C41 121.5(18) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.3 . . ?
C56 C51 C52 114.9(16) . . ?
C56 C51 P21 125.4(14) . . ?
C52 C51 P21 119.1(13) . . ?
C53 C52 C51 118(2) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 C52 123(2) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.5 . . ?
C55 C54 C53 118(2) . . ?
C55 C54 H54 121.2 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 120(2) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 124(2) . . ?
C51 C56 H56 117.8 . . ?
C55 C56 H56 117.9 . . ?
C62 C61 C66 118.9(19) . . ?
C62 C61 P21 120.7(15) . . ?
C66 C61 P21 120.4(17) . . ?
C61 C62 C63 120.1(19) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 124(2) . . ?
C64 C63 H63 118.0 . . ?
C62 C63 H63 118.1 . . ?
C63 C64 C65 118(3) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.1 . . ?
C64 C65 C66 121(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 118(2) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.9 . . ?
C76 C71 C72 115.6(18) . . ?
C76 C71 P22 123.3(16) . . ?
C72 C71 P22 120.5(16) . . ?
C73 C72 C71 121(2) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 120(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 122(3) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 H74 119.1 . . ?
C76 C75 C74 113(2) . . ?
C76 C75 H75 123.5 . . ?
C74 C75 H75 123.5 . . ?
C75 C76 C71 126(2) . . ?
C75 C76 H76 116.9 . . ?
C71 C76 H76 116.9 . . ?
C82 C81 C86 114.7(18) . . ?
C82 C81 P22 125.8(15) . . ?
C86 C81 P22 119.4(15) . . ?
C83 C82 C81 122(2) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C82 C83 C84 119(2) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C85 C84 C83 127(3) . . ?
C85 C84 H84 116.5 . . ?
C83 C84 H84 116.4 . . ?
C84 C85 C86 108(3) . . ?
C84 C85 H85 125.8 . . ?
C86 C85 H85 125.8 . . ?
C81 C86 C85 128(2) . . ?
C81 C86 H86 115.8 . . ?
C85 C86 H86 115.9 . . ?
C96 C91 C92 114.4(16) . . ?
C96 C91 P31 121.5(13) . . ?
C92 C91 P31 123.9(14) . . ?
C93 C92 C91 123(2) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 119(2) . . ?
C94 C93 H93 120.8 . . ?
C92 C93 H93 120.7 . . ?
C93 C94 C95 122(2) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 H94 119.1 . . ?
C94 C95 C96 121(2) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.4 . . ?
C91 C96 C95 121(2) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 H96 119.5 . . ?
C106 C101 C102 122.3(18) . . ?
C106 C101 P31 124.8(16) . . ?
C102 C101 P31 112.9(14) . . ?
C101 C102 C103 118.4(19) . . ?
C101 C102 H102 120.8 . . ?
C103 C102 H102 120.8 . . ?
C102 C103 C104 118(2) . . ?
C102 C103 H103 121.0 . . ?
C104 C103 H103 121.0 . . ?
C105 C104 C103 119(2) . . ?
C105 C104 H104 120.7 . . ?
C103 C104 H104 120.8 . . ?
C104 C105 C106 123(2) . . ?
C104 C105 H105 118.6 . . ?
C106 C105 H105 118.6 . . ?
C101 C106 C105 120(2) . . ?
C101 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C116 C111 C112 116.2(17) . . ?
C116 C111 P32 124.4(14) . . ?
C112 C111 P32 119.2(14) . . ?
C111 C112 C113 123(2) . . ?
C111 C112 H112 118.5 . . ?
C113 C112 H112 118.6 . . ?
C114 C113 C112 114(2) . . ?
C114 C113 H113 122.8 . . ?
C112 C113 H113 122.9 . . ?
C115 C114 C113 123(2) . . ?
C115 C114 H114 118.3 . . ?
C113 C114 H114 118.4 . . ?
C114 C115 C116 119(2) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C111 124(2) . . ?
C115 C116 H116 118.2 . . ?
C111 C116 H116 118.1 . . ?
C122 C121 C126 118.4(17) . . ?
C122 C121 P32 119.4(15) . . ?
C126 C121 P32 121.9(13) . . ?
C121 C122 C123 118.2(19) . . ?
C121 C122 H122 120.9 . . ?
C123 C122 H122 120.9 . . ?
C124 C123 C122 123.2(19) . . ?
C124 C123 H123 118.4 . . ?
C122 C123 H123 118.4 . . ?
C123 C124 C125 120(2) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 119(2) . . ?
C124 C125 H125 120.7 . . ?
C126 C125 H125 120.7 . . ?
C125 C126 C121 121(2) . . ?
C125 C126 H126 119.3 . . ?
C121 C126 H126 119.4 . . ?
N131 C132 C133 107.6(19) . . ?
N131 C132 S1 127.2(18) . . ?
C133 C132 S1 124.9(19) . . ?
C132 C133 C134 120(3) . . ?
C132 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C135 C134 C133 118(4) . . ?
C135 C134 H134 121.1 . . ?
C133 C134 H134 121.2 . . ?
C134 C135 C136 126(6) . . ?
C134 C135 H135 116.8 . . ?
C136 C135 H135 117.0 . . ?
C135 C136 N131 113(4) . . ?
C135 C136 H136 123.6 . . ?
N131 C136 H136 123.9 . . ?
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 P11 2.238(5) . y
Cu1 P21 2.247(5) . y
Cu1 I1 2.700(2) . y
Cu1 I2 2.739(2) . y
Cu1 Cu2 3.199(3) . y
Cu1 Cu3 6.503(3) . y
Cu2 P12 2.260(5) . y
Cu2 P31 2.263(4) . y
Cu2 I2 2.703(2) . y
Cu2 I1 2.723(2) . y
Cu2 Cu3 6.440(3) . y
Cu3 P32 2.281(5) . y
Cu3 P22 2.282(5) . y
Cu3 S1 2.359(6) . y
Cu3 I3 2.708(2) . y
I1 I2 4.3018(14) . y
S1 C132 1.648(18) . ?
P11 C1 1.777(13) . ?
P11 C11 1.839(14) . ?
P11 C21 1.849(15) . ?
P12 C31 1.772(14) . ?
P12 C2 1.793(15) . ?
P12 C41 1.820(17) . ?
P21 C61 1.783(18) . ?
P21 C51 1.823(15) . ?
P21 C3 1.854(14) . ?
P22 C81 1.811(18) . ?
P22 C71 1.810(17) . ?
P22 C4 1.820(15) . ?
P31 C5 1.813(15) . ?
P31 C91 1.823(15) . ?
P31 C101 1.858(17) . ?
P32 C111 1.791(15) . ?
P32 C6 1.827(14) . ?
P32 C121 1.830(17) . ?
N131 C132 1.34(2) . ?
N131 C136 1.38(3) . ?
N131 H131 0.8600 . ?
C1 C2 1.611(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9699 . ?
C2 H2B 0.9700 . ?
C3 C4 1.54(2) . ?
C3 H3A 0.9701 . ?
C3 H3B 0.9699 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9698 . ?
C5 C6 1.53(2) . ?
C5 H5A 0.9701 . ?
C5 H5B 0.9699 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 C16 1.311(19) . ?
C11 C12 1.34(2) . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.32(2) . ?
C13 H13 0.9301 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9301 . ?
C16 H16 0.9298 . ?
C21 C22 1.35(2) . ?
C21 C26 1.41(2) . ?
C22 C23 1.39(3) . ?
C22 H22 0.9301 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9301 . ?
C24 C25 1.46(3) . ?
C24 H24 0.9301 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9301 . ?
C31 C36 1.40(2) . ?
C31 C32 1.42(2) . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9301 . ?
C34 C35 1.30(3) . ?
C34 H34 0.9299 . ?
C35 C36 1.42(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.34(2) . ?
C41 C46 1.44(2) . ?
C42 C43 1.38(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.31(3) . ?
C43 H43 0.9299 . ?
C44 C45 1.43(3) . ?
C44 H44 0.9299 . ?
C45 C46 1.38(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9301 . ?
C51 C56 1.30(2) . ?
C51 C52 1.40(2) . ?
C52 C53 1.39(3) . ?
C52 H52 0.9301 . ?
C53 C54 1.31(3) . ?
C53 H53 0.9299 . ?
C54 C55 1.29(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.40(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9301 . ?
C61 C62 1.35(2) . ?
C61 C66 1.40(3) . ?
C62 C63 1.39(3) . ?
C62 H62 0.9299 . ?
C63 C64 1.33(3) . ?
C63 H63 0.9299 . ?
C64 C65 1.37(4) . ?
C64 H64 0.9299 . ?
C65 C66 1.45(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9301 . ?
C71 C76 1.36(2) . ?
C71 C72 1.39(2) . ?
C72 C73 1.36(3) . ?
C72 H72 0.9297 . ?
C73 C74 1.28(3) . ?
C73 H73 0.9299 . ?
C74 C75 1.46(3) . ?
C74 H74 0.9301 . ?
C75 C76 1.34(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9301 . ?
C81 C82 1.35(2) . ?
C81 C86 1.39(2) . ?
C82 C83 1.32(3) . ?
C82 H82 0.9299 . ?
C83 C84 1.39(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.34(3) . ?
C84 H84 0.9301 . ?
C85 C86 1.43(3) . ?
C85 H85 0.9299 . ?
C86 H86 0.9301 . ?
C91 C96 1.34(2) . ?
C91 C92 1.40(2) . ?
C92 C93 1.37(2) . ?
C92 H92 0.9304 . ?
C93 C94 1.29(3) . ?
C93 H93 0.9299 . ?
C94 C95 1.29(3) . ?
C94 H94 0.9301 . ?
C95 C96 1.38(3) . ?
C95 H95 0.9299 . ?
C96 H96 0.9300 . ?
C101 C106 1.29(2) . ?
C101 C102 1.39(2) . ?
C102 C103 1.44(2) . ?
C102 H102 0.9301 . ?
C103 C104 1.45(3) . ?
C103 H103 0.9301 . ?
C104 C105 1.29(3) . ?
C104 H104 0.9300 . ?
C105 C106 1.44(2) . ?
C105 H105 0.9299 . ?
C106 H106 0.9300 . ?
C111 C116 1.40(2) . ?
C111 C112 1.40(2) . ?
C112 C113 1.45(3) . ?
C112 H112 0.9299 . ?
C113 C114 1.43(3) . ?
C113 H113 0.9301 . ?
C114 C115 1.35(3) . ?
C114 H114 0.9300 . ?
C115 C116 1.36(3) . ?
C115 H115 0.9302 . ?
C116 H116 0.9301 . ?
C121 C122 1.35(2) . ?
C121 C126 1.42(2) . ?
C122 C123 1.40(3) . ?
C122 H122 0.9301 . ?
C123 C124 1.33(3) . ?
C123 H123 0.9301 . ?
C124 C125 1.35(3) . ?
C124 H124 0.9300 . ?
C125 C126 1.38(3) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C132 C133 1.42(3) . ?
C133 C134 1.48(5) . ?
C133 H133 0.9300 . ?
C134 C135 1.21(9) . ?
C134 H134 0.9302 . ?
C135 C136 1.26(6) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
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
N131 H131 I3 0.86 2.96 3.72(2) 148.8 .
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
P11 Cu1 Cu2 P12 -6.46(17) . . . . ?
P21 Cu1 Cu2 P12 177.37(19) . . . . ?
I1 Cu1 Cu2 P12 99.67(13) . . . . ?
I2 Cu1 Cu2 P12 -103.52(13) . . . . ?
Cu3 Cu1 Cu2 P12 165.01(12) . . . . ?
P11 Cu1 Cu2 P31 172.4(2) . . . . ?
P21 Cu1 Cu2 P31 -3.8(3) . . . . ?
I1 Cu1 Cu2 P31 -81.49(18) . . . . ?
I2 Cu1 Cu2 P31 75.33(18) . . . . ?
Cu3 Cu1 Cu2 P31 -16.15(17) . . . . ?
P11 Cu1 Cu2 I2 97.06(12) . . . . ?
P21 Cu1 Cu2 I2 -79.11(16) . . . . ?
I1 Cu1 Cu2 I2 -156.82(8) . . . . ?
Cu3 Cu1 Cu2 I2 -91.48(5) . . . . ?
P11 Cu1 Cu2 I1 -106.13(13) . . . . ?
P21 Cu1 Cu2 I1 77.70(16) . . . . ?
I2 Cu1 Cu2 I1 156.82(8) . . . . ?
Cu3 Cu1 Cu2 I1 65.34(5) . . . . ?
P11 Cu1 Cu2 Cu3 -171.47(12) . . . . ?
P21 Cu1 Cu2 Cu3 12.36(16) . . . . ?
I1 Cu1 Cu2 Cu3 -65.34(5) . . . . ?
I2 Cu1 Cu2 Cu3 91.48(5) . . . . ?
P12 Cu2 Cu3 P32 76.2(5) . . . . ?
P31 Cu2 Cu3 P32 -37.73(18) . . . . ?
I2 Cu2 Cu3 P32 -150.44(15) . . . . ?
I1 Cu2 Cu3 P32 99.04(15) . . . . ?
Cu1 Cu2 Cu3 P32 154.55(15) . . . . ?
P12 Cu2 Cu3 P22 -141.6(5) . . . . ?
P31 Cu2 Cu3 P22 104.47(18) . . . . ?
I2 Cu2 Cu3 P22 -8.23(14) . . . . ?
I1 Cu2 Cu3 P22 -118.75(14) . . . . ?
Cu1 Cu2 Cu3 P22 -63.24(14) . . . . ?
P12 Cu2 Cu3 S1 -34.2(5) . . . . ?
P31 Cu2 Cu3 S1 -148.11(18) . . . . ?
I2 Cu2 Cu3 S1 99.18(14) . . . . ?
I1 Cu2 Cu3 S1 -11.33(13) . . . . ?
Cu1 Cu2 Cu3 S1 44.18(14) . . . . ?
P12 Cu2 Cu3 I3 134.0(5) . . . . ?
P31 Cu2 Cu3 I3 20.1(3) . . . . ?
I2 Cu2 Cu3 I3 -92.6(3) . . . . ?
I1 Cu2 Cu3 I3 156.9(3) . . . . ?
Cu1 Cu2 Cu3 I3 -147.6(3) . . . . ?
P12 Cu2 Cu3 Cu1 -78.4(5) . . . . ?
P31 Cu2 Cu3 Cu1 167.71(14) . . . . ?
I2 Cu2 Cu3 Cu1 55.01(5) . . . . ?
I1 Cu2 Cu3 Cu1 -55.51(5) . . . . ?
P11 Cu1 Cu3 P32 44.5(8) . . . . ?
P21 Cu1 Cu3 P32 169.76(19) . . . . ?
I1 Cu1 Cu3 P32 35.09(13) . . . . ?
I2 Cu1 Cu3 P32 -76.36(14) . . . . ?
Cu2 Cu1 Cu3 P32 -22.16(13) . . . . ?
P11 Cu1 Cu3 P22 168.7(8) . . . . ?
P21 Cu1 Cu3 P22 -66.0(2) . . . . ?
I1 Cu1 Cu3 P22 159.30(15) . . . . ?
I2 Cu1 Cu3 P22 47.85(15) . . . . ?
Cu2 Cu1 Cu3 P22 102.06(15) . . . . ?
P11 Cu1 Cu3 S1 -65.4(8) . . . . ?
P21 Cu1 Cu3 S1 59.8(2) . . . . ?
I1 Cu1 Cu3 S1 -74.84(15) . . . . ?
I2 Cu1 Cu3 S1 173.70(15) . . . . ?
Cu2 Cu1 Cu3 S1 -132.09(15) . . . . ?
P11 Cu1 Cu3 I3 -147.4(8) . . . . ?
P21 Cu1 Cu3 I3 -22.1(3) . . . . ?
I1 Cu1 Cu3 I3 -156.8(3) . . . . ?
I2 Cu1 Cu3 I3 91.8(3) . . . . ?
Cu2 Cu1 Cu3 I3 146.0(3) . . . . ?
P11 Cu1 Cu3 Cu2 66.7(8) . . . . ?
P21 Cu1 Cu3 Cu2 -168.08(16) . . . . ?
I1 Cu1 Cu3 Cu2 57.25(5) . . . . ?
I2 Cu1 Cu3 Cu2 -54.21(5) . . . . ?
P11 Cu1 I1 Cu2 90.27(14) . . . . ?
P21 Cu1 I1 Cu2 -127.87(14) . . . . ?
I2 Cu1 I1 Cu2 -19.08(6) . . . . ?
Cu3 Cu1 I1 Cu2 -91.31(5) . . . . ?
P11 Cu1 I1 I2 109.35(15) . . . . ?
P21 Cu1 I1 I2 -108.79(14) . . . . ?
Cu2 Cu1 I1 I2 19.08(6) . . . . ?
Cu3 Cu1 I1 I2 -72.23(6) . . . . ?
P12 Cu2 I1 Cu1 -92.24(13) . . . . ?
P31 Cu2 I1 Cu1 134.19(14) . . . . ?
I2 Cu2 I1 Cu1 19.37(6) . . . . ?
Cu3 Cu2 I1 Cu1 93.73(5) . . . . ?
P12 Cu2 I1 I2 -111.61(14) . . . . ?
P31 Cu2 I1 I2 114.82(15) . . . . ?
Cu1 Cu2 I1 I2 -19.37(6) . . . . ?
Cu3 Cu2 I1 I2 74.36(6) . . . . ?
P12 Cu2 I2 Cu1 90.26(13) . . . . ?
P31 Cu2 I2 Cu1 -136.83(14) . . . . ?
I1 Cu2 I2 Cu1 -19.12(6) . . . . ?
Cu3 Cu2 I2 Cu1 -78.35(5) . . . . ?
P12 Cu2 I2 I1 109.38(14) . . . . ?
P31 Cu2 I2 I1 -117.71(15) . . . . ?
Cu1 Cu2 I2 I1 19.12(6) . . . . ?
Cu3 Cu2 I2 I1 -59.23(5) . . . . ?
P11 Cu1 I2 Cu2 -95.32(13) . . . . ?
P21 Cu1 I2 Cu2 127.07(13) . . . . ?
I1 Cu1 I2 Cu2 19.26(6) . . . . ?
Cu3 Cu1 I2 Cu2 76.68(5) . . . . ?
P11 Cu1 I2 I1 -114.58(14) . . . . ?
P21 Cu1 I2 I1 107.81(14) . . . . ?
Cu2 Cu1 I2 I1 -19.26(6) . . . . ?
Cu3 Cu1 I2 I1 57.42(6) . . . . ?
Cu1 I1 I2 Cu2 -149.16(10) . . . . ?
Cu2 I1 I2 Cu1 149.16(10) . . . . ?
P32 Cu3 S1 C132 71.8(7) . . . . ?
P22 Cu3 S1 C132 -162.7(7) . . . . ?
I3 Cu3 S1 C132 -44.9(7) . . . . ?
Cu2 Cu3 S1 C132 131.5(7) . . . . ?
Cu1 Cu3 S1 C132 152.3(7) . . . . ?
P21 Cu1 P11 C1 161.1(5) . . . . ?
I1 Cu1 P11 C1 -70.9(6) . . . . ?
I2 Cu1 P11 C1 39.8(6) . . . . ?
Cu2 Cu1 P11 C1 -15.0(6) . . . . ?
Cu3 Cu1 P11 C1 -79.6(10) . . . . ?
P21 Cu1 P11 C11 -79.1(6) . . . . ?
I1 Cu1 P11 C11 48.9(5) . . . . ?
I2 Cu1 P11 C11 159.6(5) . . . . ?
Cu2 Cu1 P11 C11 104.8(5) . . . . ?
Cu3 Cu1 P11 C11 40.2(10) . . . . ?
P21 Cu1 P11 C21 46.3(7) . . . . ?
I1 Cu1 P11 C21 174.4(7) . . . . ?
I2 Cu1 P11 C21 -75.0(7) . . . . ?
Cu2 Cu1 P11 C21 -129.7(7) . . . . ?
Cu3 Cu1 P11 C21 165.6(9) . . . . ?
P31 Cu2 P12 C31 53.4(7) . . . . ?
I2 Cu2 P12 C31 176.8(6) . . . . ?
I1 Cu2 P12 C31 -72.9(6) . . . . ?
Cu1 Cu2 P12 C31 -127.5(6) . . . . ?
Cu3 Cu2 P12 C31 -52.1(8) . . . . ?
P31 Cu2 P12 C2 168.6(6) . . . . ?
I2 Cu2 P12 C2 -68.1(6) . . . . ?
I1 Cu2 P12 C2 42.3(6) . . . . ?
Cu1 Cu2 P12 C2 -12.4(6) . . . . ?
Cu3 Cu2 P12 C2 63.0(8) . . . . ?
P31 Cu2 P12 C41 -73.6(6) . . . . ?
I2 Cu2 P12 C41 49.8(6) . . . . ?
I1 Cu2 P12 C41 160.1(6) . . . . ?
Cu1 Cu2 P12 C41 105.5(6) . . . . ?
Cu3 Cu2 P12 C41 -179.1(6) . . . . ?
P11 Cu1 P21 C61 -60.9(7) . . . . ?
I1 Cu1 P21 C61 168.6(7) . . . . ?
I2 Cu1 P21 C61 59.6(7) . . . . ?
Cu2 Cu1 P21 C61 114.2(7) . . . . ?
Cu3 Cu1 P21 C61 128.8(7) . . . . ?
P11 Cu1 P21 C51 59.5(6) . . . . ?
I1 Cu1 P21 C51 -71.0(6) . . . . ?
I2 Cu1 P21 C51 -180.0(6) . . . . ?
Cu2 Cu1 P21 C51 -125.4(6) . . . . ?
Cu3 Cu1 P21 C51 -110.8(6) . . . . ?
P11 Cu1 P21 C3 175.9(6) . . . . ?
I1 Cu1 P21 C3 45.4(6) . . . . ?
I2 Cu1 P21 C3 -63.5(6) . . . . ?
Cu2 Cu1 P21 C3 -9.0(6) . . . . ?
Cu3 Cu1 P21 C3 5.7(5) . . . . ?
P32 Cu3 P22 C81 -49.9(6) . . . . ?
S1 Cu3 P22 C81 -169.8(6) . . . . ?
I3 Cu3 P22 C81 74.7(6) . . . . ?
Cu2 Cu3 P22 C81 -86.9(6) . . . . ?
Cu1 Cu3 P22 C81 -117.5(6) . . . . ?
P32 Cu3 P22 C71 -171.5(6) . . . . ?
S1 Cu3 P22 C71 68.6(7) . . . . ?
I3 Cu3 P22 C71 -46.9(7) . . . . ?
Cu2 Cu3 P22 C71 151.6(7) . . . . ?
Cu1 Cu3 P22 C71 120.9(7) . . . . ?
P32 Cu3 P22 C4 72.3(6) . . . . ?
S1 Cu3 P22 C4 -47.6(6) . . . . ?
I3 Cu3 P22 C4 -163.1(6) . . . . ?
Cu2 Cu3 P22 C4 35.4(6) . . . . ?
Cu1 Cu3 P22 C4 4.8(6) . . . . ?
P12 Cu2 P31 C5 -168.0(6) . . . . ?
I2 Cu2 P31 C5 68.7(6) . . . . ?
I1 Cu2 P31 C5 -45.0(6) . . . . ?
Cu1 Cu2 P31 C5 13.3(7) . . . . ?
Cu3 Cu2 P31 C5 -4.5(6) . . . . ?
P12 Cu2 P31 C91 70.6(6) . . . . ?
I2 Cu2 P31 C91 -52.7(6) . . . . ?
I1 Cu2 P31 C91 -166.4(6) . . . . ?
Cu1 Cu2 P31 C91 -108.0(6) . . . . ?
Cu3 Cu2 P31 C91 -125.9(6) . . . . ?
P12 Cu2 P31 C101 -43.6(6) . . . . ?
I2 Cu2 P31 C101 -166.9(6) . . . . ?
I1 Cu2 P31 C101 79.4(6) . . . . ?
Cu1 Cu2 P31 C101 137.8(6) . . . . ?
Cu3 Cu2 P31 C101 120.0(6) . . . . ?
P22 Cu3 P32 C111 88.8(6) . . . . ?
S1 Cu3 P32 C111 -152.3(6) . . . . ?
I3 Cu3 P32 C111 -36.7(6) . . . . ?
Cu2 Cu3 P32 C111 127.9(6) . . . . ?
Cu1 Cu3 P32 C111 139.8(6) . . . . ?
P22 Cu3 P32 C6 -39.0(6) . . . . ?
S1 Cu3 P32 C6 80.0(6) . . . . ?
I3 Cu3 P32 C6 -164.4(6) . . . . ?
Cu2 Cu3 P32 C6 0.1(5) . . . . ?
Cu1 Cu3 P32 C6 12.0(6) . . . . ?
P22 Cu3 P32 C121 -153.9(6) . . . . ?
S1 Cu3 P32 C121 -35.0(7) . . . . ?
I3 Cu3 P32 C121 80.6(6) . . . . ?
Cu2 Cu3 P32 C121 -114.8(6) . . . . ?
Cu1 Cu3 P32 C121 -103.0(6) . . . . ?
C11 P11 C1 C2 -59.9(12) . . . . ?
C21 P11 C1 C2 -165.3(11) . . . . ?
Cu1 P11 C1 C2 69.6(12) . . . . ?
P11 C1 C2 P12 -109.1(11) . . . . ?
C31 P12 C2 C1 -171.9(10) . . . . ?
C41 P12 C2 C1 -64.6(12) . . . . ?
Cu2 P12 C2 C1 65.3(11) . . . . ?
C61 P21 C3 C4 -64.7(13) . . . . ?
C51 P21 C3 C4 -169.7(11) . . . . ?
Cu1 P21 C3 C4 63.9(11) . . . . ?
P21 C3 C4 P22 169.6(7) . . . . ?
C81 P22 C4 C3 175.7(11) . . . . ?
C71 P22 C4 C3 -76.8(12) . . . . ?
Cu3 P22 C4 C3 48.0(12) . . . . ?
C91 P31 C5 C6 -162.2(11) . . . . ?
C101 P31 C5 C6 -60.2(12) . . . . ?
Cu2 P31 C5 C6 74.3(11) . . . . ?
P31 C5 C6 P32 175.6(8) . . . . ?
C111 P32 C6 C5 -65.0(13) . . . . ?
C121 P32 C6 C5 -168.4(12) . . . . ?
Cu3 P32 C6 C5 71.8(12) . . . . ?
C1 P11 C11 C16 137.6(12) . . . . ?
C21 P11 C11 C16 -119.0(13) . . . . ?
Cu1 P11 C11 C16 13.3(14) . . . . ?
C1 P11 C11 C12 -40.5(14) . . . . ?
C21 P11 C11 C12 63.0(14) . . . . ?
Cu1 P11 C11 C12 -164.8(11) . . . . ?
C16 C11 C12 C13 -6(3) . . . . ?
P11 C11 C12 C13 172.5(14) . . . . ?
C11 C12 C13 C14 8(3) . . . . ?
C12 C13 C14 C15 -6(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C12 C11 C16 C15 1(3) . . . . ?
P11 C11 C16 C15 -177.2(13) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C1 P11 C21 C22 -56.2(16) . . . . ?
C11 P11 C21 C22 -161.6(15) . . . . ?
Cu1 P11 C21 C22 64.9(16) . . . . ?
C1 P11 C21 C26 133.8(14) . . . . ?
C11 P11 C21 C26 28.3(15) . . . . ?
Cu1 P11 C21 C26 -105.2(13) . . . . ?
C26 C21 C22 C23 -11(3) . . . . ?
P11 C21 C22 C23 179.7(18) . . . . ?
C21 C22 C23 C24 14(4) . . . . ?
C22 C23 C24 C25 -16(4) . . . . ?
C23 C24 C25 C26 13(4) . . . . ?
C22 C21 C26 C25 8(3) . . . . ?
P11 C21 C26 C25 177.7(15) . . . . ?
C24 C25 C26 C21 -8(3) . . . . ?
C2 P12 C31 C36 131.4(15) . . . . ?
C41 P12 C31 C36 28.7(16) . . . . ?
Cu2 P12 C31 C36 -106.3(14) . . . . ?
C2 P12 C31 C32 -54.8(14) . . . . ?
C41 P12 C31 C32 -157.6(13) . . . . ?
Cu2 P12 C31 C32 67.4(14) . . . . ?
C36 C31 C32 C33 -3(3) . . . . ?
P12 C31 C32 C33 -176.9(17) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C32 C33 C34 C35 -1(4) . . . . ?
C33 C34 C35 C36 -3(4) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
P12 C31 C36 C35 172.9(16) . . . . ?
C34 C35 C36 C31 4(4) . . . . ?
C31 P12 C41 C42 51.2(17) . . . . ?
C2 P12 C41 C42 -52.9(17) . . . . ?
Cu2 P12 C41 C42 -177.7(13) . . . . ?
C31 P12 C41 C46 -123.9(13) . . . . ?
C2 P12 C41 C46 132.0(13) . . . . ?
Cu2 P12 C41 C46 7.2(15) . . . . ?
C46 C41 C42 C43 -5(3) . . . . ?
P12 C41 C42 C43 -179.9(15) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C42 C43 C44 C45 7(4) . . . . ?
C43 C44 C45 C46 -7(4) . . . . ?
C44 C45 C46 C41 2(3) . . . . ?
C42 C41 C46 C45 4(3) . . . . ?
P12 C41 C46 C45 179.6(15) . . . . ?
C61 P21 C51 C56 -137(2) . . . . ?
C3 P21 C51 C56 -29(2) . . . . ?
Cu1 P21 C51 C56 95(2) . . . . ?
C61 P21 C51 C52 51.1(17) . . . . ?
C3 P21 C51 C52 159.5(15) . . . . ?
Cu1 P21 C51 C52 -76.6(16) . . . . ?
C56 C51 C52 C53 2(3) . . . . ?
P21 C51 C52 C53 175(2) . . . . ?
C51 C52 C53 C54 11(5) . . . . ?
C52 C53 C54 C55 -16(5) . . . . ?
C53 C54 C55 C56 7(4) . . . . ?
C52 C51 C56 C55 -10(4) . . . . ?
P21 C51 C56 C55 178(2) . . . . ?
C54 C55 C56 C51 6(4) . . . . ?
C51 P21 C61 C62 -115.5(17) . . . . ?
C3 P21 C61 C62 140.7(16) . . . . ?
Cu1 P21 C61 C62 13.3(18) . . . . ?
C51 P21 C61 C66 64(2) . . . . ?
C3 P21 C61 C66 -39(2) . . . . ?
Cu1 P21 C61 C66 -166.9(18) . . . . ?
C66 C61 C62 C63 -4(3) . . . . ?
P21 C61 C62 C63 175.5(17) . . . . ?
C61 C62 C63 C64 9(4) . . . . ?
C62 C63 C64 C65 -9(5) . . . . ?
C63 C64 C65 C66 6(6) . . . . ?
C62 C61 C66 C65 1(4) . . . . ?
P21 C61 C66 C65 -179(2) . . . . ?
C64 C65 C66 C61 -2(5) . . . . ?
C81 P22 C71 C76 -141.9(17) . . . . ?
C4 P22 C71 C76 110.8(18) . . . . ?
Cu3 P22 C71 C76 -14.8(19) . . . . ?
C81 P22 C71 C72 47.5(18) . . . . ?
C4 P22 C71 C72 -59.7(18) . . . . ?
Cu3 P22 C71 C72 174.6(15) . . . . ?
C76 C71 C72 C73 6(3) . . . . ?
P22 C71 C72 C73 177(2) . . . . ?
C71 C72 C73 C74 1(5) . . . . ?
C72 C73 C74 C75 -13(6) . . . . ?
C73 C74 C75 C76 17(5) . . . . ?
C74 C75 C76 C71 -9(4) . . . . ?
C72 C71 C76 C75 -2(4) . . . . ?
P22 C71 C76 C75 -173(2) . . . . ?
C71 P22 C81 C82 -85.8(18) . . . . ?
C4 P22 C81 C82 17.9(18) . . . . ?
Cu3 P22 C81 C82 146.7(15) . . . . ?
C71 P22 C81 C86 96.9(17) . . . . ?
C4 P22 C81 C86 -159.4(16) . . . . ?
Cu3 P22 C81 C86 -30.6(17) . . . . ?
C86 C81 C82 C83 -3(3) . . . . ?
P22 C81 C82 C83 180.0(18) . . . . ?
C81 C82 C83 C84 7(4) . . . . ?
C82 C83 C84 C85 -4(4) . . . . ?
C83 C84 C85 C86 -2(4) . . . . ?
C82 C81 C86 C85 -5(3) . . . . ?
P22 C81 C86 C85 173(2) . . . . ?
C84 C85 C86 C81 7(4) . . . . ?
C5 P31 C91 C96 163.1(14) . . . . ?
C101 P31 C91 C96 59.0(15) . . . . ?
Cu2 P31 C91 C96 -69.5(15) . . . . ?
C5 P31 C91 C92 -22.7(15) . . . . ?
C101 P31 C91 C92 -126.8(14) . . . . ?
Cu2 P31 C91 C92 104.7(13) . . . . ?
C96 C91 C92 C93 6(3) . . . . ?
P31 C91 C92 C93 -169.1(14) . . . . ?
C91 C92 C93 C94 -7(3) . . . . ?
C92 C93 C94 C95 4(3) . . . . ?
C93 C94 C95 C96 0(4) . . . . ?
C92 C91 C96 C95 -2(3) . . . . ?
P31 C91 C96 C95 172.9(15) . . . . ?
C94 C95 C96 C91 -1(3) . . . . ?
C5 P31 C101 C106 -61.0(17) . . . . ?
C91 P31 C101 C106 47.4(17) . . . . ?
Cu2 P31 C101 C106 167.6(14) . . . . ?
C5 P31 C101 C102 118.7(13) . . . . ?
C91 P31 C101 C102 -132.9(12) . . . . ?
Cu2 P31 C101 C102 -12.7(14) . . . . ?
C106 C101 C102 C103 1(3) . . . . ?
P31 C101 C102 C103 -178.4(14) . . . . ?
C101 C102 C103 C104 -3(3) . . . . ?
C102 C103 C104 C105 1(4) . . . . ?
C103 C104 C105 C106 3(4) . . . . ?
C102 C101 C106 C105 2(3) . . . . ?
P31 C101 C106 C105 -178.2(15) . . . . ?
C104 C105 C106 C101 -4(4) . . . . ?
C6 P32 C111 C116 -44.2(17) . . . . ?
C121 P32 C111 C116 60.1(16) . . . . ?
Cu3 P32 C111 C116 -177.8(13) . . . . ?
C6 P32 C111 C112 131.0(15) . . . . ?
C121 P32 C111 C112 -124.7(15) . . . . ?
Cu3 P32 C111 C112 -2.6(17) . . . . ?
C116 C111 C112 C113 -3(3) . . . . ?
P32 C111 C112 C113 -178.9(19) . . . . ?
C111 C112 C113 C114 1(4) . . . . ?
C112 C113 C114 C115 1(4) . . . . ?
C113 C114 C115 C116 0(4) . . . . ?
C114 C115 C116 C111 -3(3) . . . . ?
C112 C111 C116 C115 5(3) . . . . ?
P32 C111 C116 C115 180.0(16) . . . . ?
C111 P32 C121 C122 36.3(15) . . . . ?
C6 P32 C121 C122 141.6(14) . . . . ?
Cu3 P32 C121 C122 -94.1(14) . . . . ?
C111 P32 C121 C126 -150.9(14) . . . . ?
C6 P32 C121 C126 -45.5(16) . . . . ?
Cu3 P32 C121 C126 78.8(15) . . . . ?
C126 C121 C122 C123 -1(3) . . . . ?
P32 C121 C122 C123 172.3(13) . . . . ?
C121 C122 C123 C124 2(3) . . . . ?
C122 C123 C124 C125 -2(3) . . . . ?
C123 C124 C125 C126 0(3) . . . . ?
C124 C125 C126 C121 1(3) . . . . ?
C122 C121 C126 C125 -1(3) . . . . ?
P32 C121 C126 C125 -173.5(15) . . . . ?
C136 N131 C132 C133 -5(3) . . . . ?
C136 N131 C132 S1 -179(2) . . . . ?
Cu3 S1 C132 N131 5(2) . . . . ?
Cu3 S1 C132 C133 -168.1(17) . . . . ?
N131 C132 C133 C134 5(3) . . . . ?
S1 C132 C133 C134 179(2) . . . . ?
C132 C133 C134 C135 -15(7) . . . . ?
C133 C134 C135 C136 26(9) . . . . ?
C134 C135 C136 N131 -24(8) . . . . ?
C132 N131 C136 C135 13(5) . . . . ?
