#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011205.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_7011205
loop_
_publ_author_name
'Niu, Yun-Yin'
'Chen, Tian-Niu'
'Liu, Shi-Xiong'
'Song, Ying-Lin'
'Wang, Yu-Xiao'
'Xue, Zi-Ling'
'Xin, Xin-Quan'
_publ_section_title
;
 Reactivity of the [MoS4Cu6Br8]4-- anion toward polyarylphosphorus
 ligands: synthesis, characterization and nonlinear optical properties
 of [MoS4(Cudppf)2]·2DMF·CH3CN and [MoS4Cu2(Ph2PPy)4]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1980
_journal_paper_doi               10.1039/b109103d
_journal_year                    2002
_chemical_formula_moiety         'C68 H56 Cu2 Mo N4 P4 S4'
_chemical_formula_sum            'C68 H56 Cu2 Mo N4 P4 S4'
_chemical_formula_weight         1404.31
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   17.4276(15)
_cell_length_b                   17.4276(15)
_cell_length_c                   21.3445(19)
_cell_measurement_temperature    293(2)
_cell_volume                     6482.8(10)
_computing_cell_refinement       'Texsan V1.10'
_computing_data_reduction        'Texsan V1.10'
_computing_molecular_graphics    'SHELXL V5.01'
_computing_publication_material  'SHELXL V5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku R-AXIS RAPID Weissenberg IP diffractometer
;
_diffrn_measurement_method       'w/ scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   'f/ scan'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.482
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1926
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109103d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7011205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Mo1 Mo 0.0000 0.2500 0.1250 0.04275(14) Uani 1 4 d S . .
Cu1 Cu 0.0000 0.2500 0.25552(2) 0.04922(15) Uani 1 2 d S . .
S1 S -0.08625(4) 0.19623(4) 0.18651(3) 0.0543(2) Uani 1 1 d . . .
P1 P 0.06870(5) 0.16381(5) 0.31505(3) 0.0515(2) Uani 1 1 d . . .
C1 C 0.14001(17) 0.11013(16) 0.26978(13) 0.0524(7) Uani 1 1 d . . .
N1 N 0.20908(19) 0.1001(2) 0.29247(15) 0.0974(12) Uani 1 1 d . . .
C2 C 0.1176(2) 0.07903(19) 0.21370(15) 0.0661(8) Uani 1 1 d . . .
H2A H 0.0693 0.0897 0.1973 0.079 Uiso 1 1 calc R . .
C3 C 0.1675(2) 0.0320(2) 0.18217(18) 0.0818(11) Uani 1 1 d . . .
H3A H 0.1528 0.0089 0.1448 0.098 Uiso 1 1 calc R . .
C4 C 0.2389(2) 0.0194(2) 0.20604(19) 0.0836(11) Uani 1 1 d . . .
H4A H 0.2735 -0.0131 0.1861 0.100 Uiso 1 1 calc R . .
C5 C 0.2575(2) 0.0559(3) 0.2600(2) 0.1130(17) Uani 1 1 d . . .
H5A H 0.3071 0.0499 0.2753 0.136 Uiso 1 1 calc R . .
C6 C 0.02140(19) 0.08566(18) 0.35724(13) 0.0589(8) Uani 1 1 d . . .
C7 C -0.0565(2) 0.0884(2) 0.36757(17) 0.0774(10) Uani 1 1 d . . .
H7A H -0.0848 0.1293 0.3518 0.093 Uiso 1 1 calc R . .
C8 C -0.0934(3) 0.0312(3) 0.4011(2) 0.0970(13) Uani 1 1 d . . .
H8A H -0.1458 0.0347 0.4088 0.116 Uiso 1 1 calc R . .
C9 C -0.0533(4) -0.0296(3) 0.4225(2) 0.1043(15) Uani 1 1 d . . .
H9A H -0.0782 -0.0685 0.4443 0.125 Uiso 1 1 calc R . .
C10 C 0.0234(3) -0.0338(3) 0.4122(2) 0.1089(16) Uani 1 1 d . . .
H10A H 0.0509 -0.0755 0.4274 0.131 Uiso 1 1 calc R . .
C11 C 0.0614(2) 0.0234(2) 0.37920(18) 0.0858(11) Uani 1 1 d . . .
H11A H 0.1139 0.0195 0.3720 0.103 Uiso 1 1 calc R . .
C12 C 0.12465(18) 0.21079(18) 0.37612(14) 0.0566(7) Uani 1 1 d . . .
C13 C 0.1887(2) 0.25351(19) 0.35971(17) 0.0676(9) Uani 1 1 d . . .
H13A H 0.2046 0.2551 0.3181 0.081 Uiso 1 1 calc R . .
C14 C 0.2288(2) 0.2935(2) 0.4045(2) 0.0841(11) Uani 1 1 d . . .
H14A H 0.2722 0.3214 0.3932 0.101 Uiso 1 1 calc R . .
C15 C 0.2053(3) 0.2925(2) 0.4661(2) 0.0970(14) Uani 1 1 d . . .
H15A H 0.2325 0.3196 0.4963 0.116 Uiso 1 1 calc R . .
C16 C 0.1418(3) 0.2515(2) 0.48235(18) 0.0973(14) Uani 1 1 d . . .
H16A H 0.1255 0.2512 0.5238 0.117 Uiso 1 1 calc R . .
C17 C 0.1010(2) 0.2102(2) 0.43775(15) 0.0735(10) Uani 1 1 d . . .
H17A H 0.0579 0.1822 0.4494 0.088 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'
Mo Mo -1.6832 0.6857 '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
S1 Mo1 S1 110.766(19) 6_454 12_666 ?
S1 Mo1 S1 106.91(4) 6_454 . ?
S1 Mo1 S1 110.766(19) 12_666 . ?
S1 Mo1 S1 110.766(19) 6_454 15 ?
S1 Mo1 S1 106.91(4) 12_666 15 ?
S1 Mo1 S1 110.766(19) . 15 ?
S1 Mo1 Cu1 126.545(19) 6_454 12_666 ?
S1 Mo1 Cu1 53.455(19) 12_666 12_666 ?
S1 Mo1 Cu1 126.545(19) . 12_666 ?
S1 Mo1 Cu1 53.455(19) 15 12_666 ?
S1 Mo1 Cu1 53.455(19) 6_454 . ?
S1 Mo1 Cu1 126.545(19) 12_666 . ?
S1 Mo1 Cu1 53.455(19) . . ?
S1 Mo1 Cu1 126.545(19) 15 . ?
Cu1 Mo1 Cu1 180.0 12_666 . ?
S1 Mo1 Cu1 53.455(19) 6_454 6_454 ?
S1 Mo1 Cu1 126.545(19) 12_666 6_454 ?
S1 Mo1 Cu1 53.455(19) . 6_454 ?
S1 Mo1 Cu1 126.545(19) 15 6_454 ?
Cu1 Mo1 Cu1 180.0 12_666 6_454 ?
Cu1 Mo1 Cu1 0.0 . 6_454 ?
Cu1 Cu1 P1 0(10) 6_454 . ?
Cu1 Cu1 P1 0(10) 6_454 6_454 ?
P1 Cu1 P1 113.03(4) . 6_454 ?
Cu1 Cu1 S1 0(10) 6_454 . ?
P1 Cu1 S1 115.26(3) . . ?
P1 Cu1 S1 106.19(3) 6_454 . ?
Cu1 Cu1 S1 0(10) 6_454 6_454 ?
P1 Cu1 S1 106.19(3) . 6_454 ?
P1 Cu1 S1 115.26(3) 6_454 6_454 ?
S1 Cu1 S1 100.50(4) . 6_454 ?
Cu1 Cu1 Mo1 0(10) 6_454 . ?
P1 Cu1 Mo1 123.48(2) . . ?
P1 Cu1 Mo1 123.48(2) 6_454 . ?
S1 Cu1 Mo1 50.25(2) . . ?
S1 Cu1 Mo1 50.25(2) 6_454 . ?
Mo1 S1 Cu1 76.29(3) . 6_454 ?
Mo1 S1 Cu1 76.29(3) . . ?
Cu1 S1 Cu1 0.000(17) 6_454 . ?
C12 P1 C6 102.91(14) . . ?
C12 P1 C1 104.12(14) . . ?
C6 P1 C1 100.68(14) . . ?
C12 P1 Cu1 112.32(10) . 6_454 ?
C6 P1 Cu1 121.54(11) . 6_454 ?
C1 P1 Cu1 113.26(9) . 6_454 ?
C12 P1 Cu1 112.32(10) . . ?
C6 P1 Cu1 121.54(11) . . ?
C1 P1 Cu1 113.26(9) . . ?
Cu1 P1 Cu1 0.000(18) 6_454 . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 P1 119.8(2) . . ?
C2 C1 P1 118.0(2) . . ?
C1 N1 C5 117.8(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
N1 C5 C4 124.1(4) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
C11 C6 C7 118.3(3) . . ?
C11 C6 P1 121.9(3) . . ?
C7 C6 P1 119.8(3) . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C6 C11 C10 119.9(4) . . ?
C6 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 P1 121.3(3) . . ?
C13 C12 P1 119.4(2) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
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
Mo1 S1 2.2047(7) 6_454 ?
Mo1 S1 2.2047(7) 12_666 ?
Mo1 S1 2.2047(7) . ?
Mo1 S1 2.2047(7) 15 ?
Mo1 Cu1 2.7859(5) 12_666 ?
Mo1 Cu1 2.7859(5) . ?
Mo1 Cu1 2.7859(5) 6_454 ?
Cu1 Cu1 0.0000(9) 6_454 ?
Cu1 P1 2.3031(8) . ?
Cu1 P1 2.3031(8) 6_454 ?
Cu1 S1 2.3038(8) . ?
Cu1 S1 2.3038(8) 6_454 ?
S1 Cu1 2.3038(8) 6_454 ?
P1 C12 1.822(3) . ?
P1 C6 1.829(3) . ?
P1 C1 1.831(3) . ?
P1 Cu1 2.3031(8) 6_454 ?
C1 N1 1.309(4) . ?
C1 C2 1.371(4) . ?
N1 C5 1.336(4) . ?
C2 C3 1.372(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.362(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C11 1.372(5) . ?
C6 C7 1.376(5) . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.348(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.357(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C17 1.379(4) . ?
C12 C13 1.387(5) . ?
C13 C14 1.375(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.363(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 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
S1 Mo1 Cu1 Cu1 0(15) 6_454 . . 6_454 ?
S1 Mo1 Cu1 Cu1 0(16) 12_666 . . 6_454 ?
S1 Mo1 Cu1 Cu1 0(30) . . . 6_454 ?
S1 Mo1 Cu1 Cu1 0.0(4) 15 . . 6_454 ?
Cu1 Mo1 Cu1 Cu1 0.0 12_666 . . 6_454 ?
S1 Mo1 Cu1 P1 -83.38(4) 6_454 . . . ?
S1 Mo1 Cu1 P1 6.62(4) 12_666 . . . ?
S1 Mo1 Cu1 P1 96.62(4) . . . . ?
S1 Mo1 Cu1 P1 -173.38(4) 15 . . . ?
Cu1 Mo1 Cu1 P1 0(19) 12_666 . . . ?
Cu1 Mo1 Cu1 P1 0(4) 6_454 . . . ?
S1 Mo1 Cu1 P1 96.62(4) 6_454 . . 6_454 ?
S1 Mo1 Cu1 P1 -173.38(4) 12_666 . . 6_454 ?
S1 Mo1 Cu1 P1 -83.38(4) . . . 6_454 ?
S1 Mo1 Cu1 P1 6.62(4) 15 . . 6_454 ?
Cu1 Mo1 Cu1 P1 0(4) 12_666 . . 6_454 ?
Cu1 Mo1 Cu1 P1 0(19) 6_454 . . 6_454 ?
S1 Mo1 Cu1 S1 180.0 6_454 . . . ?
S1 Mo1 Cu1 S1 -90.0 12_666 . . . ?
S1 Mo1 Cu1 S1 90.0 15 . . . ?
Cu1 Mo1 Cu1 S1 0(5) 12_666 . . . ?
Cu1 Mo1 Cu1 S1 0(11) 6_454 . . . ?
S1 Mo1 Cu1 S1 90.0 12_666 . . 6_454 ?
S1 Mo1 Cu1 S1 180.0 . . . 6_454 ?
S1 Mo1 Cu1 S1 -90.0 15 . . 6_454 ?
Cu1 Mo1 Cu1 S1 0(11) 12_666 . . 6_454 ?
Cu1 Mo1 Cu1 S1 0(5) 6_454 . . 6_454 ?
S1 Mo1 S1 Cu1 0.0 6_454 . . 6_454 ?
S1 Mo1 S1 Cu1 120.772(11) 12_666 . . 6_454 ?
S1 Mo1 S1 Cu1 -120.772(11) 15 . . 6_454 ?
Cu1 Mo1 S1 Cu1 180.0 12_666 . . 6_454 ?
Cu1 Mo1 S1 Cu1 0.0 . . . 6_454 ?
S1 Mo1 S1 Cu1 0.0 6_454 . . . ?
S1 Mo1 S1 Cu1 120.772(11) 12_666 . . . ?
S1 Mo1 S1 Cu1 -120.772(11) 15 . . . ?
Cu1 Mo1 S1 Cu1 180.0 12_666 . . . ?
Cu1 Mo1 S1 Cu1 0.0 6_454 . . . ?
Cu1 Cu1 S1 Mo1 0(31) 6_454 . . . ?
P1 Cu1 S1 Mo1 -113.64(3) . . . . ?
P1 Cu1 S1 Mo1 120.38(3) 6_454 . . . ?
S1 Cu1 S1 Mo1 0.0 6_454 . . . ?
P1 Cu1 S1 Cu1 0(33) . . . 6_454 ?
P1 Cu1 S1 Cu1 0(38) 6_454 . . 6_454 ?
S1 Cu1 S1 Cu1 0(31) 6_454 . . 6_454 ?
Mo1 Cu1 S1 Cu1 0(31) . . . 6_454 ?
Cu1 Cu1 P1 C12 0.000(14) 6_454 . . . ?
P1 Cu1 P1 C12 -49.03(11) 6_454 . . . ?
S1 Cu1 P1 C12 -171.42(12) . . . . ?
S1 Cu1 P1 C12 78.29(12) 6_454 . . . ?
Mo1 Cu1 P1 C12 130.97(11) . . . . ?
Cu1 Cu1 P1 C6 0.000(5) 6_454 . . . ?
P1 Cu1 P1 C6 73.34(12) 6_454 . . . ?
S1 Cu1 P1 C6 -49.05(12) . . . . ?
S1 Cu1 P1 C6 -159.34(12) 6_454 . . . ?
Mo1 Cu1 P1 C6 -106.66(12) . . . . ?
Cu1 Cu1 P1 C1 0.000(12) 6_454 . . . ?
P1 Cu1 P1 C1 -166.64(11) 6_454 . . . ?
S1 Cu1 P1 C1 70.98(11) . . . . ?
S1 Cu1 P1 C1 -39.32(11) 6_454 . . . ?
Mo1 Cu1 P1 C1 13.36(11) . . . . ?
P1 Cu1 P1 Cu1 0(29) 6_454 . . 6_454 ?
S1 Cu1 P1 Cu1 0(44) . . . 6_454 ?
S1 Cu1 P1 Cu1 0(10) 6_454 . . 6_454 ?
Mo1 Cu1 P1 Cu1 0(39) . . . 6_454 ?
C12 P1 C1 N1 13.7(3) . . . . ?
C6 P1 C1 N1 -92.7(3) . . . . ?
Cu1 P1 C1 N1 136.0(3) 6_454 . . . ?
Cu1 P1 C1 N1 136.0(3) . . . . ?
C12 P1 C1 C2 -168.9(3) . . . . ?
C6 P1 C1 C2 84.7(3) . . . . ?
Cu1 P1 C1 C2 -46.6(3) 6_454 . . . ?
Cu1 P1 C1 C2 -46.6(3) . . . . ?
C2 C1 N1 C5 -2.0(6) . . . . ?
P1 C1 N1 C5 175.3(4) . . . . ?
N1 C1 C2 C3 4.1(6) . . . . ?
P1 C1 C2 C3 -173.3(3) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C1 N1 C5 C4 -1.9(8) . . . . ?
C3 C4 C5 N1 3.6(8) . . . . ?
C12 P1 C6 C11 -70.3(3) . . . . ?
C1 P1 C6 C11 37.0(3) . . . . ?
Cu1 P1 C6 C11 163.0(3) 6_454 . . . ?
Cu1 P1 C6 C11 163.0(3) . . . . ?
C12 P1 C6 C7 109.8(3) . . . . ?
C1 P1 C6 C7 -142.9(3) . . . . ?
Cu1 P1 C6 C7 -16.9(3) 6_454 . . . ?
Cu1 P1 C6 C7 -16.9(3) . . . . ?
C11 C6 C7 C8 2.1(6) . . . . ?
P1 C6 C7 C8 -178.0(3) . . . . ?
C6 C7 C8 C9 -2.0(7) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C7 C6 C11 C10 -1.5(6) . . . . ?
P1 C6 C11 C10 178.6(3) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
C6 P1 C12 C17 -29.3(3) . . . . ?
C1 P1 C12 C17 -134.0(3) . . . . ?
Cu1 P1 C12 C17 103.1(3) 6_454 . . . ?
Cu1 P1 C12 C17 103.1(3) . . . . ?
C6 P1 C12 C13 156.3(3) . . . . ?
C1 P1 C12 C13 51.6(3) . . . . ?
Cu1 P1 C12 C13 -71.4(3) 6_454 . . . ?
Cu1 P1 C12 C13 -71.4(3) . . . . ?
C17 C12 C13 C14 1.2(5) . . . . ?
P1 C12 C13 C14 175.8(3) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
P1 C12 C17 C16 -175.0(3) . . . . ?
C15 C16 C17 C12 -0.4(6) . . . . ?
