#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:48:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006172.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_7006172
loop_
_publ_author_name
'Sokolov, Felix D.'
'Babashkina, Maria G.'
'Safin, Damir A.'
'Rakhmatullin, Aydar I.'
'Fayon, Franck'
'Zabirov, Nail G.'
'Bolte, Michael'
'Brusko, Vasiliy V.'
'Galezowska, Joanna'
'Kozlowski, Henryk'
_publ_section_title
;
 Complexes of N-thiophosphorylthioureas (HL) with copper(I). Crystal
 structures of [Cu3L3] and [Cu(PPh3)2L] chelates.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4693
_journal_page_last               4700
_journal_paper_doi               10.1039/b709551a
_journal_year                    2007
_chemical_formula_sum            'C48 H54 Cu N2 O2 P3 S2'
_chemical_formula_weight         911.50
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.403(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9095(7)
_cell_length_b                   21.2619(8)
_cell_length_c                   17.5378(9)
_cell_measurement_reflns_used    55478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.3
_cell_volume                     4540.4(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0376
_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)+(0.0345P)²+2.5121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                7123
_reflns_number_total             8369
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b709551a.txt
_cod_data_source_block           wbr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/n'
_cod_database_code               7006172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.49357(2) 0.661394(13) 0.258653(16) 0.01759(7) Uani 1 1 d . . .
S1 S 0.41675(5) 0.60260(3) 0.13988(3) 0.02334(13) Uani 1 1 d . . .
P1 P 0.36519(4) 0.52947(3) 0.18754(3) 0.01770(12) Uani 1 1 d . . .
C1 C 0.49364(16) 0.51912(11) 0.34103(13) 0.0184(4) Uani 1 1 d . . .
N1 N 0.44028(15) 0.49630(9) 0.26824(11) 0.0227(4) Uani 1 1 d . . .
S2 S 0.51013(5) 0.59829(3) 0.36896(3) 0.02349(13) Uani 1 1 d . . .
O1 O 0.34087(13) 0.47062(8) 0.12821(9) 0.0238(3) Uani 1 1 d . . .
C1A C 0.2922(2) 0.47591(12) 0.04051(14) 0.0301(6) Uani 1 1 d . . .
H1A H 0.2789 0.5212 0.0247 0.036 Uiso 1 1 calc R . .
C1B C 0.3737(3) 0.44808(19) 0.0050(2) 0.0593(10) Uani 1 1 d . . .
H1B1 H 0.4418 0.4726 0.0230 0.089 Uiso 1 1 calc R . .
H1B2 H 0.3428 0.4491 -0.0541 0.089 Uiso 1 1 calc R . .
H1B3 H 0.3893 0.4044 0.0232 0.089 Uiso 1 1 calc R . .
C1C C 0.1847(2) 0.44063(15) 0.01514(18) 0.0437(7) Uani 1 1 d . . .
H1C1 H 0.1347 0.4603 0.0397 0.066 Uiso 1 1 calc R . .
H1C2 H 0.1978 0.3968 0.0331 0.066 Uiso 1 1 calc R . .
H1C3 H 0.1516 0.4419 -0.0439 0.066 Uiso 1 1 calc R . .
O2 O 0.24867(12) 0.54951(7) 0.19354(9) 0.0214(3) Uani 1 1 d . . .
C2A C 0.17859(18) 0.50497(12) 0.21776(15) 0.0259(5) Uani 1 1 d . . .
H2A H 0.1910 0.4615 0.2008 0.031 Uiso 1 1 calc R . .
C2B C 0.2050(2) 0.50691(16) 0.30845(16) 0.0422(7) Uani 1 1 d . . .
H2B1 H 0.2811 0.4935 0.3351 0.063 Uiso 1 1 calc R . .
H2B2 H 0.1554 0.4786 0.3238 0.063 Uiso 1 1 calc R . .
H2B3 H 0.1956 0.5499 0.3252 0.063 Uiso 1 1 calc R . .
C2C C 0.06161(19) 0.52517(13) 0.17249(16) 0.0333(6) Uani 1 1 d . . .
H2C1 H 0.0480 0.5227 0.1142 0.050 Uiso 1 1 calc R . .
H2C2 H 0.0508 0.5685 0.1872 0.050 Uiso 1 1 calc R . .
H2C3 H 0.0105 0.4973 0.1868 0.050 Uiso 1 1 calc R . .
N11 N 0.53556(16) 0.47572(9) 0.40061(11) 0.0242(4) Uani 1 1 d . . .
C12 C 0.62195(18) 0.48874(12) 0.47774(14) 0.0259(5) Uani 1 1 d . . .
H12A H 0.6052 0.4670 0.5222 0.031 Uiso 1 1 calc R . .
H12B H 0.6258 0.5345 0.4888 0.031 Uiso 1 1 calc R . .
C13 C 0.7318(2) 0.46564(14) 0.47332(16) 0.0355(6) Uani 1 1 d . . .
H13A H 0.7904 0.4735 0.5256 0.043 Uiso 1 1 calc R . .
H13B H 0.7502 0.4892 0.4308 0.043 Uiso 1 1 calc R . .
C14 C 0.7258(2) 0.39545(16) 0.4542(2) 0.0486(8) Uani 1 1 d . . .
H14A H 0.7168 0.3716 0.5000 0.058 Uiso 1 1 calc R . .
H14B H 0.7952 0.3818 0.4468 0.058 Uiso 1 1 calc R . .
C15 C 0.6289(3) 0.38123(14) 0.37693(18) 0.0440(7) Uani 1 1 d . . .
H15A H 0.6433 0.3998 0.3297 0.053 Uiso 1 1 calc R . .
H15B H 0.6213 0.3352 0.3687 0.053 Uiso 1 1 calc R . .
C16 C 0.5233(2) 0.40816(12) 0.38342(15) 0.0299(5) Uani 1 1 d . . .
H16A H 0.4625 0.4011 0.3321 0.036 Uiso 1 1 calc R . .
H16B H 0.5049 0.3864 0.4272 0.036 Uiso 1 1 calc R . .
P2 P 0.40656(4) 0.75282(3) 0.27229(3) 0.01779(12) Uani 1 1 d . . .
C41 C 0.26900(17) 0.75219(11) 0.28125(13) 0.0199(5) Uani 1 1 d . . .
C42 C 0.20901(19) 0.69696(12) 0.26860(17) 0.0323(6) Uani 1 1 d . . .
H42 H 0.2395 0.6591 0.2566 0.039 Uiso 1 1 calc R . .
C43 C 0.1028(2) 0.69737(15) 0.2736(2) 0.0471(8) Uani 1 1 d . . .
H43 H 0.0618 0.6594 0.2660 0.056 Uiso 1 1 calc R . .
C44 C 0.05744(19) 0.75251(14) 0.28953(18) 0.0376(7) Uani 1 1 d . . .
H44 H -0.0151 0.7524 0.2917 0.045 Uiso 1 1 calc R . .
C45 C 0.11654(18) 0.80773(13) 0.30229(15) 0.0284(5) Uani 1 1 d . . .
H45 H 0.0853 0.8456 0.3136 0.034 Uiso 1 1 calc R . .
C46 C 0.22247(18) 0.80757(12) 0.29843(15) 0.0251(5) Uani 1 1 d . . .
H46 H 0.2637 0.8455 0.3076 0.030 Uiso 1 1 calc R . .
C51 C 0.38849(18) 0.80835(11) 0.18914(14) 0.0227(5) Uani 1 1 d . . .
C52 C 0.2844(2) 0.82223(12) 0.13363(15) 0.0306(6) Uani 1 1 d . . .
H52 H 0.2208 0.8071 0.1435 0.037 Uiso 1 1 calc R . .
C53 C 0.2724(3) 0.85749(14) 0.06469(17) 0.0427(7) Uani 1 1 d . . .
H53 H 0.2011 0.8663 0.0280 0.051 Uiso 1 1 calc R . .
C54 C 0.3642(3) 0.87987(14) 0.04943(18) 0.0484(8) Uani 1 1 d . . .
H54 H 0.3562 0.9042 0.0024 0.058 Uiso 1 1 calc R . .
C55 C 0.4671(3) 0.86667(13) 0.1028(2) 0.0462(8) Uani 1 1 d . . .
H55 H 0.5301 0.8818 0.0920 0.055 Uiso 1 1 calc R . .
C56 C 0.4805(2) 0.83131(12) 0.17262(18) 0.0339(6) Uani 1 1 d . . .
H56 H 0.5521 0.8228 0.2090 0.041 Uiso 1 1 calc R . .
C61 C 0.48110(17) 0.79543(12) 0.36553(14) 0.0241(5) Uani 1 1 d . . .
C62 C 0.5191(2) 0.85707(13) 0.36883(18) 0.0345(6) Uani 1 1 d . . .
H62 H 0.5064 0.8804 0.3204 0.041 Uiso 1 1 calc R . .
C63 C 0.5756(2) 0.88448(15) 0.4433(2) 0.0480(8) Uani 1 1 d . . .
H63 H 0.6014 0.9265 0.4450 0.058 Uiso 1 1 calc R . .
C64 C 0.5946(2) 0.85152(16) 0.51456(19) 0.0468(8) Uani 1 1 d . . .
H64 H 0.6337 0.8705 0.5649 0.056 Uiso 1 1 calc R . .
C65 C 0.5558(2) 0.79033(16) 0.51183(16) 0.0395(7) Uani 1 1 d . . .
H65 H 0.5673 0.7676 0.5606 0.047 Uiso 1 1 calc R . .
C66 C 0.50019(19) 0.76237(13) 0.43791(15) 0.0305(6) Uani 1 1 d . . .
H66 H 0.4748 0.7203 0.4365 0.037 Uiso 1 1 calc R . .
P3 P 0.66728(4) 0.68348(3) 0.25443(3) 0.01767(12) Uani 1 1 d . . .
C71 C 0.68340(18) 0.69965(11) 0.15621(14) 0.0205(5) Uani 1 1 d . . .
C72 C 0.59386(19) 0.71999(11) 0.09185(14) 0.0259(5) Uani 1 1 d . . .
H72 H 0.5234 0.7223 0.0978 0.031 Uiso 1 1 calc R . .
C73 C 0.6064(2) 0.73698(13) 0.01892(16) 0.0348(6) Uani 1 1 d . . .
H73 H 0.5447 0.7511 -0.0246 0.042 Uiso 1 1 calc R . .
C74 C 0.7090(2) 0.73345(13) 0.00930(16) 0.0376(7) Uani 1 1 d . . .
H74 H 0.7178 0.7459 -0.0402 0.045 Uiso 1 1 calc R . .
C75 C 0.7982(2) 0.71170(13) 0.07241(16) 0.0348(6) Uani 1 1 d . . .
H75 H 0.8681 0.7085 0.0658 0.042 Uiso 1 1 calc R . .
C76 C 0.78588(19) 0.69461(12) 0.14503(15) 0.0276(5) Uani 1 1 d . . .
H76 H 0.8474 0.6793 0.1878 0.033 Uiso 1 1 calc R . .
C81 C 0.73888(16) 0.74952(11) 0.31723(13) 0.0196(5) Uani 1 1 d . . .
C82 C 0.78278(17) 0.80092(11) 0.28855(14) 0.0224(5) Uani 1 1 d . . .
H82 H 0.7761 0.8032 0.2330 0.027 Uiso 1 1 calc R . .
C83 C 0.83642(19) 0.84889(12) 0.34141(15) 0.0280(5) Uani 1 1 d . . .
H83 H 0.8662 0.8836 0.3217 0.034 Uiso 1 1 calc R . .
C84 C 0.84640(19) 0.84603(13) 0.42275(16) 0.0320(6) Uani 1 1 d . . .
H84 H 0.8833 0.8786 0.4586 0.038 Uiso 1 1 calc R . .
C85 C 0.80235(18) 0.79544(13) 0.45141(15) 0.0305(6) Uani 1 1 d . . .
H85 H 0.8093 0.7933 0.5070 0.037 Uiso 1 1 calc R . .
C86 C 0.74800(17) 0.74790(12) 0.39898(14) 0.0242(5) Uani 1 1 d . . .
H86 H 0.7167 0.7139 0.4189 0.029 Uiso 1 1 calc R . .
C91 C 0.76566(18) 0.61871(11) 0.29027(15) 0.0247(5) Uani 1 1 d . . .
C92 C 0.8726(2) 0.62680(14) 0.34317(16) 0.0340(6) Uani 1 1 d . . .
H92 H 0.8961 0.6670 0.3660 0.041 Uiso 1 1 calc R . .
C93 C 0.9450(2) 0.57619(17) 0.3627(2) 0.0481(8) Uani 1 1 d . . .
H93 H 1.0177 0.5819 0.3989 0.058 Uiso 1 1 calc R . .
C94 C 0.9118(3) 0.51790(16) 0.3296(2) 0.0547(10) Uani 1 1 d . . .
H94 H 0.9619 0.4837 0.3421 0.066 Uiso 1 1 calc R . .
C95 C 0.8054(3) 0.50900(15) 0.2781(3) 0.0575(10) Uani 1 1 d . . .
H95 H 0.7825 0.4686 0.2558 0.069 Uiso 1 1 calc R . .
C96 C 0.7320(2) 0.55916(13) 0.2589(2) 0.0400(7) Uani 1 1 d . . .
H96 H 0.6586 0.5527 0.2243 0.048 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P2 Cu1 S2 108.50(2) . . ?
P2 Cu1 P3 110.12(2) . . ?
S2 Cu1 P3 108.90(2) . . ?
P2 Cu1 S1 117.77(2) . . ?
S2 Cu1 S1 109.19(2) . . ?
P3 Cu1 S1 101.99(2) . . ?
P1 S1 Cu1 98.37(3) . . ?
N1 P1 O1 99.37(10) . . ?
N1 P1 O2 111.60(9) . . ?
O1 P1 O2 105.49(9) . . ?
N1 P1 S1 122.17(8) . . ?
O1 P1 S1 111.23(7) . . ?
O2 P1 S1 105.87(6) . . ?
N1 C1 N11 115.9(2) . . ?
N1 C1 S2 126.81(17) . . ?
N11 C1 S2 117.19(16) . . ?
C1 N1 P1 131.54(17) . . ?
C1 S2 Cu1 110.92(7) . . ?
C1A O1 P1 123.43(15) . . ?
O1 C1A C1B 106.8(2) . . ?
O1 C1A C1C 107.7(2) . . ?
C1B C1A C1C 112.5(2) . . ?
O1 C1A H1A 109.9 . . ?
C1B C1A H1A 109.9 . . ?
C1C C1A H1A 109.9 . . ?
C1A C1B H1B1 109.5 . . ?
C1A C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C1A C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1A C1C H1C1 109.5 . . ?
C1A C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C1A C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C2A O2 P1 122.06(14) . . ?
O2 C2A C2B 110.0(2) . . ?
O2 C2A C2C 105.57(19) . . ?
C2B C2A C2C 112.4(2) . . ?
O2 C2A H2A 109.6 . . ?
C2B C2A H2A 109.6 . . ?
C2C C2A H2A 109.6 . . ?
C2A C2B H2B1 109.5 . . ?
C2A C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C2A C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C2A C2C H2C1 109.5 . . ?
C2A C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C2A C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C1 N11 C12 124.5(2) . . ?
C1 N11 C16 121.15(19) . . ?
C12 N11 C16 111.85(19) . . ?
N11 C12 C13 109.1(2) . . ?
N11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 110.3(2) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 110.4(2) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N11 C16 C15 110.3(2) . . ?
N11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C51 P2 C41 101.67(10) . . ?
C51 P2 C61 106.35(11) . . ?
C41 P2 C61 99.39(10) . . ?
C51 P2 Cu1 113.59(7) . . ?
C41 P2 Cu1 121.58(8) . . ?
C61 P2 Cu1 112.36(7) . . ?
C42 C41 C46 119.4(2) . . ?
C42 C41 P2 119.92(17) . . ?
C46 C41 P2 120.63(17) . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 117.7(2) . . ?
C56 C51 P2 119.83(19) . . ?
C52 C51 P2 121.82(18) . . ?
C53 C52 C51 121.5(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 C66 118.8(2) . . ?
C62 C61 P2 125.0(2) . . ?
C66 C61 P2 116.23(19) . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 119.3(3) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C81 P3 C71 103.21(10) . . ?
C81 P3 C91 102.44(11) . . ?
C71 P3 C91 100.40(10) . . ?
C81 P3 Cu1 115.86(7) . . ?
C71 P3 Cu1 118.74(7) . . ?
C91 P3 Cu1 113.82(7) . . ?
C72 C71 C76 118.6(2) . . ?
C72 C71 P3 119.85(17) . . ?
C76 C71 P3 121.51(18) . . ?
C71 C72 C73 120.6(2) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C72 C73 C74 120.3(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 119.5(2) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C76 C75 C74 120.3(2) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 120.7(2) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C86 C81 C82 118.8(2) . . ?
C86 C81 P3 116.77(17) . . ?
C82 C81 P3 124.45(17) . . ?
C83 C82 C81 120.1(2) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 120.4(2) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 119.8(2) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.1(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.8(2) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C96 C91 C92 119.0(2) . . ?
C96 C91 P3 117.23(19) . . ?
C92 C91 P3 123.7(2) . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C94 C93 C92 120.2(3) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 120.1(3) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C96 120.1(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.3(3) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
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 P2 2.2970(6) . ?
Cu1 S2 2.3051(6) . ?
Cu1 P3 2.3162(6) . ?
Cu1 S1 2.3479(6) . ?
S1 P1 1.9821(8) . ?
P1 N1 1.5901(19) . ?
P1 O1 1.5907(17) . ?
P1 O2 1.6001(15) . ?
C1 N1 1.325(3) . ?
C1 N11 1.364(3) . ?
C1 S2 1.746(2) . ?
O1 C1A 1.460(3) . ?
C1A C1B 1.510(4) . ?
C1A C1C 1.509(4) . ?
C1A H1A 1.0000 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
O2 C2A 1.467(3) . ?
C2A C2B 1.512(4) . ?
C2A C2C 1.516(3) . ?
C2A H2A 1.0000 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
N11 C12 1.466(3) . ?
N11 C16 1.466(3) . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.538(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P2 C51 1.830(2) . ?
P2 C41 1.834(2) . ?
P2 C61 1.837(2) . ?
C41 C42 1.383(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.403(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.400(3) . ?
C51 C52 1.404(3) . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.394(4) . ?
C61 C66 1.399(4) . ?
C62 C63 1.394(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
P3 C81 1.834(2) . ?
P3 C71 1.835(2) . ?
P3 C91 1.837(2) . ?
C71 C72 1.389(3) . ?
C71 C76 1.405(3) . ?
C72 C73 1.390(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.399(3) . ?
C81 C82 1.399(3) . ?
C82 C83 1.397(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.390(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.391(4) . ?
C91 C92 1.395(3) . ?
C92 C93 1.391(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.375(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(4) . ?
C95 H95 0.9500 . ?
C96 H96 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Cu1 S1 P1 -110.58(3) . . . . ?
S2 Cu1 S1 P1 13.69(3) . . . . ?
P3 Cu1 S1 P1 128.81(3) . . . . ?
Cu1 S1 P1 N1 -45.80(9) . . . . ?
Cu1 S1 P1 O1 -162.59(7) . . . . ?
Cu1 S1 P1 O2 83.32(7) . . . . ?
N11 C1 N1 P1 169.24(17) . . . . ?
S2 C1 N1 P1 -7.7(3) . . . . ?
O1 P1 N1 C1 176.3(2) . . . . ?
O2 P1 N1 C1 -72.8(2) . . . . ?
S1 P1 N1 C1 53.8(2) . . . . ?
N1 C1 S2 Cu1 -24.0(2) . . . . ?
N11 C1 S2 Cu1 159.08(14) . . . . ?
P2 Cu1 S2 C1 143.64(7) . . . . ?
P3 Cu1 S2 C1 -96.49(8) . . . . ?
S1 Cu1 S2 C1 14.10(8) . . . . ?
N1 P1 O1 C1A -167.55(18) . . . . ?
O2 P1 O1 C1A 76.80(19) . . . . ?
S1 P1 O1 C1A -37.54(19) . . . . ?
P1 O1 C1A C1B 120.5(2) . . . . ?
P1 O1 C1A C1C -118.4(2) . . . . ?
N1 P1 O2 C2A -51.81(19) . . . . ?
O1 P1 O2 C2A 55.13(18) . . . . ?
S1 P1 O2 C2A 173.12(15) . . . . ?
P1 O2 C2A C2B 90.5(2) . . . . ?
P1 O2 C2A C2C -148.10(17) . . . . ?
N1 C1 N11 C12 161.6(2) . . . . ?
S2 C1 N11 C12 -21.2(3) . . . . ?
N1 C1 N11 C16 1.2(3) . . . . ?
S2 C1 N11 C16 178.43(17) . . . . ?
C1 N11 C12 C13 -99.8(3) . . . . ?
C16 N11 C12 C13 62.2(3) . . . . ?
N11 C12 C13 C14 -58.1(3) . . . . ?
C12 C13 C14 C15 54.4(3) . . . . ?
C13 C14 C15 C16 -53.0(3) . . . . ?
C1 N11 C16 C15 101.2(3) . . . . ?
C12 N11 C16 C15 -61.5(3) . . . . ?
C14 C15 C16 N11 55.7(3) . . . . ?
S2 Cu1 P2 C51 179.47(8) . . . . ?
P3 Cu1 P2 C51 60.37(9) . . . . ?
S1 Cu1 P2 C51 -55.92(9) . . . . ?
S2 Cu1 P2 C41 -58.69(9) . . . . ?
P3 Cu1 P2 C41 -177.79(9) . . . . ?
S1 Cu1 P2 C41 65.92(9) . . . . ?
S2 Cu1 P2 C61 58.69(9) . . . . ?
P3 Cu1 P2 C61 -60.42(9) . . . . ?
S1 Cu1 P2 C61 -176.70(9) . . . . ?
C51 P2 C41 C42 118.3(2) . . . . ?
C61 P2 C41 C42 -132.7(2) . . . . ?
Cu1 P2 C41 C42 -9.0(2) . . . . ?
C51 P2 C41 C46 -59.8(2) . . . . ?
C61 P2 C41 C46 49.2(2) . . . . ?
Cu1 P2 C41 C46 172.89(16) . . . . ?
C46 C41 C42 C43 -0.3(4) . . . . ?
P2 C41 C42 C43 -178.4(2) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
P2 C41 C46 C45 177.59(19) . . . . ?
C41 P2 C51 C56 168.1(2) . . . . ?
C61 P2 C51 C56 64.6(2) . . . . ?
Cu1 P2 C51 C56 -59.5(2) . . . . ?
C41 P2 C51 C52 -21.0(2) . . . . ?
C61 P2 C51 C52 -124.6(2) . . . . ?
Cu1 P2 C51 C52 111.32(19) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
P2 C51 C52 C53 -171.1(2) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C51 0.4(4) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
P2 C51 C56 C55 171.1(2) . . . . ?
C51 P2 C61 C62 -2.6(2) . . . . ?
C41 P2 C61 C62 -107.8(2) . . . . ?
Cu1 P2 C61 C62 122.28(19) . . . . ?
C51 P2 C61 C66 177.46(17) . . . . ?
C41 P2 C61 C66 72.26(18) . . . . ?
Cu1 P2 C61 C66 -57.67(18) . . . . ?
C66 C61 C62 C63 0.5(4) . . . . ?
P2 C61 C62 C63 -179.5(2) . . . . ?
C61 C62 C63 C64 -0.2(4) . . . . ?
C62 C63 C64 C65 -0.6(4) . . . . ?
C63 C64 C65 C66 1.1(4) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C62 C61 C66 C65 0.1(3) . . . . ?
P2 C61 C66 C65 -179.95(18) . . . . ?
P2 Cu1 P3 C81 34.75(9) . . . . ?
S2 Cu1 P3 C81 -84.11(9) . . . . ?
S1 Cu1 P3 C81 160.56(8) . . . . ?
P2 Cu1 P3 C71 -89.00(9) . . . . ?
S2 Cu1 P3 C71 152.14(9) . . . . ?
S1 Cu1 P3 C71 36.80(9) . . . . ?
P2 Cu1 P3 C91 153.15(9) . . . . ?
S2 Cu1 P3 C91 34.29(9) . . . . ?
S1 Cu1 P3 C91 -81.05(9) . . . . ?
C81 P3 C71 C72 -107.44(19) . . . . ?
C91 P3 C71 C72 147.01(19) . . . . ?
Cu1 P3 C71 C72 22.3(2) . . . . ?
C81 P3 C71 C76 69.7(2) . . . . ?
C91 P3 C71 C76 -35.8(2) . . . . ?
Cu1 P3 C71 C76 -160.48(16) . . . . ?
C76 C71 C72 C73 -2.1(4) . . . . ?
P3 C71 C72 C73 175.1(2) . . . . ?
C71 C72 C73 C74 0.4(4) . . . . ?
C72 C73 C74 C75 1.3(4) . . . . ?
C73 C74 C75 C76 -1.1(4) . . . . ?
C74 C75 C76 C71 -0.7(4) . . . . ?
C72 C71 C76 C75 2.3(4) . . . . ?
P3 C71 C76 C75 -174.91(19) . . . . ?
C71 P3 C81 C86 -175.30(17) . . . . ?
C91 P3 C81 C86 -71.31(18) . . . . ?
Cu1 P3 C81 C86 53.19(18) . . . . ?
C71 P3 C81 C82 5.6(2) . . . . ?
C91 P3 C81 C82 109.60(19) . . . . ?
Cu1 P3 C81 C82 -125.90(16) . . . . ?
C86 C81 C82 C83 1.2(3) . . . . ?
P3 C81 C82 C83 -179.72(17) . . . . ?
C81 C82 C83 C84 -0.1(3) . . . . ?
C82 C83 C84 C85 -0.3(4) . . . . ?
C83 C84 C85 C86 -0.3(4) . . . . ?
C84 C85 C86 C81 1.4(3) . . . . ?
C82 C81 C86 C85 -1.8(3) . . . . ?
P3 C81 C86 C85 179.02(17) . . . . ?
C81 P3 C91 C96 174.70(19) . . . . ?
C71 P3 C91 C96 -79.1(2) . . . . ?
Cu1 P3 C91 C96 48.8(2) . . . . ?
C81 P3 C91 C92 -8.8(2) . . . . ?
C71 P3 C91 C92 97.4(2) . . . . ?
Cu1 P3 C91 C92 -134.63(19) . . . . ?
C96 C91 C92 C93 1.5(4) . . . . ?
P3 C91 C92 C93 -175.0(2) . . . . ?
C91 C92 C93 C94 0.3(4) . . . . ?
C92 C93 C94 C95 -1.4(5) . . . . ?
C93 C94 C95 C96 0.6(5) . . . . ?
C92 C91 C96 C95 -2.2(4) . . . . ?
P3 C91 C96 C95 174.5(2) . . . . ?
C94 C95 C96 C91 1.1(5) . . . . ?
