#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300076.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_4300076
loop_
_publ_author_name
'Theivanayagam C. Deivaraj'
'Ghee Xiong Lai'
'Jagadese J. Vittal'
_publ_contact_author_address
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
_publ_contact_author_email       chmjjv@nus.edu.sg
_publ_contact_author_fax         '(65) 874 2975'
_publ_contact_author_name        'Jagadese J. Vittal'
_publ_contact_author_phone       '(65) 779 1691'
_publ_section_title
;
Chemistry of Thiocarboxylates: Synthesis and Structures of Neutral
Copper(I) Thiocarboxylates with Triphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1028
_journal_page_last               1034
_journal_paper_doi               10.1021/ic9907314
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C82.5 H67 Cl Cu4 O5 P3 S4'
_chemical_formula_weight         1649.12
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.974(1)
_cell_angle_beta                 95.976(1)
_cell_angle_gamma                100.450(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4413(1)
_cell_length_b                   15.5443(1)
_cell_length_c                   20.4637(3)
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.76
_cell_volume                     3848.09(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker AXS 3-circle CCD system'
_diffrn_measurement_method       '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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long thin rods, cut'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00032(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.4155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                7868
_reflns_number_total             12777
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C82.50 H67 Cl Cu4 O5 P3 S4'
_cod_database_code               4300076
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63593(6) 0.23469(4) 0.30754(3) 0.0477(2) Uani 1 1 d . B .
Cu2 Cu 0.73402(6) 0.20312(4) 0.14422(3) 0.0465(2) Uani 1 1 d . B .
Cu3 Cu 0.76272(6) 0.41441(4) 0.22868(3) 0.0509(2) Uani 1 1 d . B .
Cu4 Cu 0.56293(6) 0.27913(4) 0.18078(3) 0.0471(2) Uani 1 1 d . B .
P1 P 0.61163(12) 0.15364(9) 0.39248(7) 0.0412(4) Uani 1 1 d . . .
P2 P 0.84079(12) 0.12833(9) 0.08809(7) 0.0419(4) Uani 1 1 d . . .
P3 P 0.86975(13) 0.54032(10) 0.27526(8) 0.0527(4) Uani 1 1 d . . .
S1 S 0.47878(12) 0.15961(9) 0.22288(7) 0.0467(4) Uani 1 1 d . . .
S2 S 0.62186(12) 0.27671(9) 0.07770(7) 0.0473(4) Uani 1 1 d . . .
S3 S 0.56835(13) 0.41799(9) 0.22374(7) 0.0522(4) Uani 1 1 d . . .
S4 S 0.78372(11) 0.27522(9) 0.25145(6) 0.0406(3) Uani 1 1 d . . .
O1 O 0.6199(3) 0.0842(2) 0.16095(19) 0.0551(10) Uani 1 1 d . . .
O2 O 0.7713(3) 0.4191(3) 0.12318(18) 0.0579(11) Uani 1 1 d . . .
O3 O 0.5712(4) 0.3506(3) 0.33830(19) 0.0625(12) Uani 1 1 d . . .
O4 O 0.9178(4) 0.2671(5) 0.3567(3) 0.147(3) Uani 1 1 d . . .
C1 C 0.5319(5) 0.0727(4) 0.1852(3) 0.0462(14) Uani 1 1 d . B .
C2 C 0.6992(5) 0.3833(4) 0.0779(3) 0.0452(14) Uani 1 1 d . B .
C3 C 0.5572(5) 0.4140(4) 0.3082(3) 0.0585(16) Uani 1 1 d . A .
C4 C 0.9156(5) 0.2773(4) 0.2991(3) 0.0640(18) Uani 1 1 d . B .
C11 C 0.4680(5) -0.0183(4) 0.1830(3) 0.0511(15) Uani 1 1 d . . .
C12 C 0.3762(5) -0.0403(4) 0.2146(4) 0.073(2) Uani 1 1 d . B .
H12 H 0.3515 0.0032 0.2397 0.088 Uiso 1 1 calc R . .
C13 C 0.3207(7) -0.1255(6) 0.2095(5) 0.114(3) Uani 1 1 d . . .
H13 H 0.2608 -0.1397 0.2328 0.137 Uiso 1 1 calc R B .
C14 C 0.3524(10) -0.1902(6) 0.1705(7) 0.149(5) Uani 1 1 d . B .
H14 H 0.3127 -0.2476 0.1657 0.178 Uiso 1 1 calc R . .
C15 C 0.4442(10) -0.1689(6) 0.1382(6) 0.148(4) Uani 1 1 d . . .
H15 H 0.4665 -0.2124 0.1117 0.178 Uiso 1 1 calc R B .
C16 C 0.5025(7) -0.0846(5) 0.1449(4) 0.103(3) Uani 1 1 d . B .
H16 H 0.5654 -0.0713 0.1240 0.124 Uiso 1 1 calc R . .
C21 C 0.6744(5) 0.4339(4) 0.0217(3) 0.0498(15) Uani 1 1 d . . .
C22 C 0.5918(6) 0.4038(4) -0.0296(3) 0.075(2) Uani 1 1 d . B .
H22 H 0.5493 0.3478 -0.0308 0.090 Uiso 1 1 calc R . .
C23 C 0.5711(7) 0.4555(6) -0.0794(4) 0.108(3) Uani 1 1 d . . .
H23 H 0.5146 0.4340 -0.1135 0.130 Uiso 1 1 calc R B .
C24 C 0.6326(7) 0.5380(6) -0.0790(4) 0.100(3) Uani 1 1 d . B .
H24 H 0.6186 0.5723 -0.1128 0.120 Uiso 1 1 calc R . .
C25 C 0.7150(7) 0.5694(5) -0.0285(4) 0.094(3) Uani 1 1 d . . .
H25 H 0.7568 0.6257 -0.0274 0.113 Uiso 1 1 calc R B .
C26 C 0.7361(6) 0.5177(4) 0.0210(3) 0.073(2) Uani 1 1 d . B .
H26 H 0.7931 0.5395 0.0547 0.087 Uiso 1 1 calc R . .
C31 C 0.5162(7) 0.4879(5) 0.3465(4) 0.0729(15) Uiso 0.55 1 d PG A 1
C32 C 0.5408(7) 0.5737(6) 0.3303(3) 0.0729(15) Uiso 0.55 1 d PG A 1
H32 H 0.5779 0.5857 0.2939 0.087 Uiso 0.55 1 calc PR A 1
C33 C 0.5101(7) 0.6415(4) 0.3684(4) 0.0729(15) Uiso 0.55 1 d PG A 1
H33 H 0.5266 0.6990 0.3576 0.087 Uiso 0.55 1 calc PR A 1
C34 C 0.4547(7) 0.6236(5) 0.4227(4) 0.0729(15) Uiso 0.55 1 d PG A 1
H34 H 0.4341 0.6690 0.4482 0.087 Uiso 0.55 1 calc PR A 1
C35 C 0.4300(6) 0.5378(5) 0.4389(3) 0.0729(15) Uiso 0.55 1 d PG A 1
H35 H 0.3930 0.5258 0.4753 0.087 Uiso 0.55 1 calc PR A 1
C36 C 0.4608(7) 0.4700(4) 0.4008(4) 0.0729(15) Uiso 0.55 1 d PG A 1
H36 H 0.4443 0.4126 0.4117 0.087 Uiso 0.55 1 calc PR A 1
C31A C 0.5559(10) 0.5016(6) 0.3433(5) 0.086(2) Uiso 0.45 1 d PG A 2
C32A C 0.5659(9) 0.5087(6) 0.4119(5) 0.086(2) Uiso 0.45 1 d PG A 2
H32A H 0.5799 0.4614 0.4341 0.103 Uiso 0.45 1 calc PR A 2
C33A C 0.5550(9) 0.5864(7) 0.4473(4) 0.086(2) Uiso 0.45 1 d PG A 2
H33A H 0.5617 0.5911 0.4933 0.103 Uiso 0.45 1 calc PR A 2
C34A C 0.5340(9) 0.6570(6) 0.4142(5) 0.086(2) Uiso 0.45 1 d PG A 2
H34A H 0.5267 0.7090 0.4379 0.103 Uiso 0.45 1 calc PR A 2
C35A C 0.5240(10) 0.6500(7) 0.3455(5) 0.086(2) Uiso 0.45 1 d PG A 2
H35A H 0.5099 0.6973 0.3233 0.103 Uiso 0.45 1 calc PR A 2
C36A C 0.5349(11) 0.5723(8) 0.3101(4) 0.086(2) Uiso 0.45 1 d PG A 2
H36A H 0.5282 0.5676 0.2642 0.103 Uiso 0.45 1 calc PR A 2
C41 C 1.0186(5) 0.2939(4) 0.2669(3) 0.0511(15) Uani 1 1 d . . .
C42 C 1.0244(5) 0.3262(4) 0.2065(3) 0.0582(16) Uani 1 1 d . B .
H42 H 0.9617 0.3394 0.1839 0.070 Uiso 1 1 calc R . .
C43 C 1.1226(6) 0.3393(5) 0.1793(4) 0.077(2) Uani 1 1 d . . .
H43 H 1.1268 0.3621 0.1389 0.092 Uiso 1 1 calc R B .
C44 C 1.2140(7) 0.3177(5) 0.2131(5) 0.099(3) Uani 1 1 d . B .
H44 H 1.2798 0.3248 0.1946 0.119 Uiso 1 1 calc R . .
C45 C 1.2105(6) 0.2865(6) 0.2726(5) 0.107(3) Uani 1 1 d . . .
H45 H 1.2732 0.2725 0.2948 0.128 Uiso 1 1 calc R B .
C46 C 1.1126(5) 0.2755(5) 0.3002(4) 0.079(2) Uani 1 1 d . B .
H46 H 1.1102 0.2554 0.3417 0.094 Uiso 1 1 calc R . .
C1A C 0.6724(5) 0.1928(3) 0.4782(3) 0.0464(14) Uani 1 1 d . . .
C2A C 0.6218(5) 0.1662(4) 0.5323(3) 0.0566(16) Uani 1 1 d . . .
H2A H 0.5531 0.1291 0.5261 0.068 Uiso 1 1 calc R . .
C3A C 0.6742(7) 0.1951(5) 0.5961(3) 0.073(2) Uani 1 1 d . . .
H3A H 0.6404 0.1763 0.6321 0.087 Uiso 1 1 calc R . .
C4A C 0.7728(7) 0.2498(6) 0.6062(4) 0.096(3) Uani 1 1 d . . .
H4A H 0.8064 0.2689 0.6491 0.116 Uiso 1 1 calc R . .
C5A C 0.8237(7) 0.2774(6) 0.5530(4) 0.118(3) Uani 1 1 d . . .
H5A H 0.8923 0.3147 0.5600 0.142 Uiso 1 1 calc R . .
C6A C 0.7725(6) 0.2494(5) 0.4882(3) 0.091(3) Uani 1 1 d . . .
H6A H 0.8061 0.2692 0.4523 0.109 Uiso 1 1 calc R . .
C1B C 0.4644(4) 0.1302(4) 0.4012(2) 0.0452(14) Uani 1 1 d . . .
C2B C 0.3974(5) 0.0484(4) 0.3880(3) 0.0604(16) Uani 1 1 d . . .
H2B H 0.4280 -0.0004 0.3768 0.072 Uiso 1 1 calc R . .
C3B C 0.2839(6) 0.0373(5) 0.3911(3) 0.078(2) Uani 1 1 d . . .
H3B H 0.2396 -0.0183 0.3816 0.093 Uiso 1 1 calc R . .
C4B C 0.2385(6) 0.1088(7) 0.4083(4) 0.089(3) Uani 1 1 d . . .
H4B H 0.1633 0.1018 0.4110 0.107 Uiso 1 1 calc R . .
C5B C 0.3044(7) 0.1909(6) 0.4215(4) 0.087(2) Uani 1 1 d . . .
H5B H 0.2740 0.2396 0.4330 0.104 Uiso 1 1 calc R . .
C6B C 0.4159(5) 0.2008(5) 0.4175(3) 0.0663(18) Uani 1 1 d . . .
H6B H 0.4596 0.2568 0.4261 0.080 Uiso 1 1 calc R . .
C1C C 0.6495(4) 0.0463(3) 0.3792(2) 0.0402(13) Uani 1 1 d . . .
C2C C 0.6887(5) 0.0251(4) 0.3193(3) 0.0618(18) Uani 1 1 d . . .
H2C H 0.6962 0.0660 0.2887 0.074 Uiso 1 1 calc R . .
C3C C 0.7160(7) -0.0554(5) 0.3054(3) 0.085(2) Uani 1 1 d . . .
H3C H 0.7420 -0.0684 0.2654 0.102 Uiso 1 1 calc R . .
C4C C 0.7057(6) -0.1168(5) 0.3495(4) 0.080(2) Uani 1 1 d . . .
H4C H 0.7229 -0.1717 0.3392 0.096 Uiso 1 1 calc R . .
C5C C 0.6693(6) -0.0963(4) 0.4093(3) 0.073(2) Uani 1 1 d . . .
H5C H 0.6631 -0.1374 0.4398 0.088 Uiso 1 1 calc R . .
C6C C 0.6426(5) -0.0165(4) 0.4239(3) 0.0562(16) Uani 1 1 d . . .
H6C H 0.6192 -0.0036 0.4646 0.067 Uiso 1 1 calc R . .
C1D C 0.9012(4) 0.1828(4) 0.0208(3) 0.0436(13) Uani 1 1 d . . .
C2D C 0.9223(5) 0.2741(4) 0.0257(3) 0.0574(16) Uani 1 1 d . . .
H2D H 0.9068 0.3060 0.0630 0.069 Uiso 1 1 calc R . .
C3D C 0.9664(6) 0.3182(5) -0.0245(4) 0.083(2) Uani 1 1 d . . .
H3D H 0.9813 0.3794 -0.0208 0.100 Uiso 1 1 calc R . .
C4D C 0.9878(6) 0.2700(5) -0.0802(4) 0.082(2) Uani 1 1 d . . .
H4D H 1.0181 0.2991 -0.1138 0.099 Uiso 1 1 calc R . .
C5D C 0.9650(6) 0.1806(5) -0.0861(3) 0.075(2) Uani 1 1 d . . .
H5D H 0.9784 0.1489 -0.1241 0.090 Uiso 1 1 calc R . .
C6D C 0.9220(5) 0.1365(4) -0.0358(3) 0.0616(17) Uani 1 1 d . . .
H6D H 0.9070 0.0753 -0.0402 0.074 Uiso 1 1 calc R . .
C1E C 0.7698(4) 0.0216(4) 0.0463(2) 0.0425(13) Uani 1 1 d . . .
C2E C 0.8112(5) -0.0550(4) 0.0511(3) 0.0547(15) Uani 1 1 d . . .
H2E H 0.8778 -0.0529 0.0770 0.066 Uiso 1 1 calc R . .
C3E C 0.7545(6) -0.1349(4) 0.0178(3) 0.0719(19) Uani 1 1 d . . .
H3E H 0.7834 -0.1857 0.0214 0.086 Uiso 1 1 calc R . .
C4E C 0.6565(6) -0.1383(5) -0.0201(3) 0.076(2) Uani 1 1 d . . .
H4E H 0.6182 -0.1917 -0.0421 0.091 Uiso 1 1 calc R . .
C5E C 0.6145(6) -0.0636(6) -0.0258(3) 0.079(2) Uani 1 1 d . . .
H5E H 0.5477 -0.0663 -0.0517 0.095 Uiso 1 1 calc R . .
C6E C 0.6712(5) 0.0163(5) 0.0070(3) 0.0625(17) Uani 1 1 d . . .
H6E H 0.6423 0.0669 0.0023 0.075 Uiso 1 1 calc R . .
C1F C 0.9548(4) 0.0987(3) 0.1394(3) 0.0431(13) Uani 1 1 d . . .
C2F C 1.0589(5) 0.0998(4) 0.1218(3) 0.0559(16) Uani 1 1 d . . .
H2F H 1.0755 0.1180 0.0813 0.067 Uiso 1 1 calc R . .
C3F C 1.1388(6) 0.0741(5) 0.1634(4) 0.080(2) Uani 1 1 d . . .
H3F H 1.2089 0.0752 0.1511 0.096 Uiso 1 1 calc R . .
C4F C 1.1141(7) 0.0468(5) 0.2232(4) 0.087(2) Uani 1 1 d . . .
H4F H 1.1675 0.0286 0.2511 0.104 Uiso 1 1 calc R . .
C5F C 1.0119(6) 0.0461(4) 0.2417(3) 0.0683(19) Uani 1 1 d . . .
H5F H 0.9959 0.0280 0.2823 0.082 Uiso 1 1 calc R . .
C6F C 0.9321(5) 0.0724(4) 0.2002(3) 0.0529(15) Uani 1 1 d . . .
H6F H 0.8627 0.0724 0.2133 0.064 Uiso 1 1 calc R . .
C1G C 0.8421(5) 0.6409(4) 0.2412(3) 0.0556(16) Uani 1 1 d . B .
C2G C 0.9145(6) 0.7222(4) 0.2566(3) 0.0677(19) Uani 1 1 d . . .
H2G H 0.9793 0.7271 0.2850 0.081 Uiso 1 1 calc R B .
C3G C 0.8881(8) 0.7953(4) 0.2288(4) 0.088(3) Uani 1 1 d . B .
H3G H 0.9349 0.8497 0.2398 0.106 Uiso 1 1 calc R . .
C4G C 0.7954(9) 0.7890(5) 0.1860(4) 0.093(3) Uani 1 1 d . . .
H4G H 0.7793 0.8387 0.1678 0.112 Uiso 1 1 calc R B .
C5G C 0.7256(7) 0.7095(5) 0.1695(4) 0.088(2) Uani 1 1 d . B .
H5G H 0.6625 0.7052 0.1398 0.105 Uiso 1 1 calc R . .
C6G C 0.7484(6) 0.6350(4) 0.1970(3) 0.0738(19) Uani 1 1 d . . .
H6G H 0.7006 0.5812 0.1856 0.089 Uiso 1 1 calc R B .
C1H C 1.0154(5) 0.5481(4) 0.2665(4) 0.0617(17) Uani 1 1 d . B .
C2H C 1.0916(8) 0.5350(6) 0.3168(4) 0.107(3) Uani 1 1 d . . .
H2H H 1.0715 0.5252 0.3584 0.128 Uiso 1 1 calc R B .
C3H C 1.2014(9) 0.5369(8) 0.3034(7) 0.145(5) Uani 1 1 d . B .
H3H H 1.2532 0.5255 0.3360 0.175 Uiso 1 1 calc R . .
C4H C 1.2317(9) 0.5551(7) 0.2434(8) 0.138(5) Uani 1 1 d . . .
H4H H 1.3053 0.5605 0.2366 0.165 Uiso 1 1 calc R B .
C5H C 1.1571(10) 0.5653(6) 0.1939(7) 0.128(4) Uani 1 1 d . B .
H5H H 1.1775 0.5743 0.1522 0.154 Uiso 1 1 calc R . .
C6H C 1.0505(7) 0.5623(5) 0.2060(5) 0.095(3) Uani 1 1 d . . .
H6H H 0.9992 0.5703 0.1718 0.113 Uiso 1 1 calc R B .
C1I C 0.8639(11) 0.5613(9) 0.3619(5) 0.084(3) Uiso 0.45 1 d PG B 3
C2I C 0.8468(11) 0.6418(8) 0.3897(6) 0.084(3) Uiso 0.45 1 d PG B 3
H2I H 0.8325 0.6845 0.3627 0.101 Uiso 0.45 1 calc PR B 3
C3I C 0.8509(10) 0.6583(7) 0.4579(6) 0.084(3) Uiso 0.45 1 d PG B 3
H3I H 0.8394 0.7121 0.4765 0.101 Uiso 0.45 1 calc PR B 3
C4I C 0.8722(10) 0.5944(8) 0.4983(5) 0.084(3) Uiso 0.45 1 d PG B 3
H4I H 0.8749 0.6054 0.5439 0.101 Uiso 0.45 1 calc PR B 3
C5I C 0.8893(10) 0.5139(7) 0.4705(6) 0.084(3) Uiso 0.45 1 d PG B 3
H5I H 0.9035 0.4711 0.4975 0.101 Uiso 0.45 1 calc PR B 3
C6I C 0.8852(10) 0.4974(7) 0.4023(6) 0.084(3) Uiso 0.45 1 d PG B 3
H6I H 0.8966 0.4435 0.3837 0.101 Uiso 0.45 1 calc PR B 3
C1I' C 0.8605(8) 0.5596(7) 0.3667(4) 0.080(2) Uiso 0.55 1 d PG B 4
C2I' C 0.8307(8) 0.4842(6) 0.3976(4) 0.080(2) Uiso 0.55 1 d PG B 4
H2I' H 0.8178 0.4291 0.3734 0.096 Uiso 0.55 1 calc PR B 4
C3I' C 0.8202(8) 0.4912(5) 0.4647(5) 0.080(2) Uiso 0.55 1 d PG B 4
H3I' H 0.8003 0.4408 0.4855 0.096 Uiso 0.55 1 calc PR B 4
C4I' C 0.8394(8) 0.5736(6) 0.5009(4) 0.080(2) Uiso 0.55 1 d PG B 4
H4I' H 0.8324 0.5783 0.5458 0.096 Uiso 0.55 1 calc PR B 4
C5I' C 0.8692(8) 0.6490(5) 0.4699(5) 0.080(2) Uiso 0.55 1 d PG B 4
H5I' H 0.8821 0.7041 0.4941 0.096 Uiso 0.55 1 calc PR B 4
C6I' C 0.8797(9) 0.6420(6) 0.4028(5) 0.080(2) Uiso 0.55 1 d PG B 4
H6I' H 0.8996 0.6924 0.3821 0.096 Uiso 0.55 1 calc PR B 4
C1S C 0.9626(19) 0.0655(13) 0.5021(6) 0.1319(13) Uiso 0.50 1 d PD C 5
H1S1 H 0.8887 0.0332 0.5040 0.158 Uiso 0.50 1 calc PR C 5
H1S2 H 1.0051 0.0223 0.4879 0.158 Uiso 0.50 1 calc PR C 5
Cl1 Cl 0.9534(5) 0.1235(4) 0.4456(3) 0.1319(13) Uiso 0.50 1 d PD C 5
Cl2 Cl 1.0093(5) 0.0997(5) 0.5722(3) 0.1319(13) Uiso 0.50 1 d PD C 5
O1S O 0.9844(8) 0.1078(7) 0.6011(5) 0.076(3) Uiso 0.50 1 d P D 6
O2S O 1.032(2) 0.0275(18) 0.5541(12) 0.116(8) Uiso 0.25 1 d P D 6
O3S O 0.8949(15) 0.0846(12) 0.5165(8) 0.070(5) Uiso 0.25 1 d P E 6
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O3 Cu1 P1 102.47(11) . . ?
O3 Cu1 S4 109.35(12) . . ?
P1 Cu1 S4 132.56(6) . . ?
O3 Cu1 S1 98.78(12) . . ?
P1 Cu1 S1 102.02(6) . . ?
S4 Cu1 S1 106.71(5) . . ?
O3 Cu1 Cu4 81.15(11) . . ?
P1 Cu1 Cu4 150.85(5) . . ?
S4 Cu1 Cu4 70.10(4) . . ?
S1 Cu1 Cu4 49.16(4) . . ?
O1 Cu2 P2 94.07(10) . . ?
O1 Cu2 S4 102.15(11) . . ?
P2 Cu2 S4 125.10(6) . . ?
O1 Cu2 S2 103.15(11) . . ?
P2 Cu2 S2 114.34(6) . . ?
S4 Cu2 S2 112.24(5) . . ?
O1 Cu2 Cu4 80.89(10) . . ?
P2 Cu2 Cu4 163.80(5) . . ?
S4 Cu2 Cu4 71.09(4) . . ?
S2 Cu2 Cu4 52.90(4) . . ?
O2 Cu3 P3 104.05(11) . . ?
O2 Cu3 S4 106.77(11) . . ?
P3 Cu3 S4 125.70(6) . . ?
O2 Cu3 S3 95.84(11) . . ?
P3 Cu3 S3 112.83(6) . . ?
S4 Cu3 S3 107.21(5) . . ?
O2 Cu3 Cu4 82.57(10) . . ?
P3 Cu3 Cu4 160.68(6) . . ?
S4 Cu3 Cu4 67.52(4) . . ?
S3 Cu3 Cu4 47.96(4) . . ?
S3 Cu4 S1 123.99(6) . . ?
S3 Cu4 S2 110.69(6) . . ?
S1 Cu4 S2 124.17(6) . . ?
S3 Cu4 Cu2 128.44(5) . . ?
S1 Cu4 Cu2 94.54(4) . . ?
S2 Cu4 Cu2 54.74(4) . . ?
S3 Cu4 Cu1 90.28(4) . . ?
S1 Cu4 Cu1 57.70(4) . . ?
S2 Cu4 Cu1 137.12(5) . . ?
Cu2 Cu4 Cu1 82.75(3) . . ?
S3 Cu4 Cu3 53.19(4) . . ?
S1 Cu4 Cu3 132.96(5) . . ?
S2 Cu4 Cu3 87.72(4) . . ?
Cu2 Cu4 Cu3 75.77(3) . . ?
Cu1 Cu4 Cu3 75.34(2) . . ?
C1C P1 C1B 105.1(3) . . ?
C1C P1 C1A 103.1(2) . . ?
C1B P1 C1A 101.5(2) . . ?
C1C P1 Cu1 113.49(17) . . ?
C1B P1 Cu1 108.35(17) . . ?
C1A P1 Cu1 123.39(18) . . ?
C1E P2 C1F 102.0(2) . . ?
C1E P2 C1D 102.5(2) . . ?
C1F P2 C1D 106.2(2) . . ?
C1E P2 Cu2 114.58(18) . . ?
C1F P2 Cu2 114.51(17) . . ?
C1D P2 Cu2 115.43(18) . . ?
C1I P3 C1H 105.4(5) . . ?
C1I P3 C1G 104.5(5) . . ?
C1H P3 C1G 101.4(3) . . ?
C1I P3 C1I' 1.6(7) . . ?
C1H P3 C1I' 106.4(4) . . ?
C1G P3 C1I' 105.4(4) . . ?
C1I P3 Cu3 113.9(4) . . ?
C1H P3 Cu3 114.3(2) . . ?
C1G P3 Cu3 116.0(2) . . ?
C1I' P3 Cu3 112.2(3) . . ?
C1 S1 Cu4 103.91(19) . . ?
C1 S1 Cu1 102.57(19) . . ?
Cu4 S1 Cu1 73.13(5) . . ?
C2 S2 Cu4 103.34(18) . . ?
C2 S2 Cu2 105.38(19) . . ?
Cu4 S2 Cu2 72.36(4) . . ?
C3 S3 Cu4 106.4(2) . . ?
C3 S3 Cu3 97.5(2) . . ?
Cu4 S3 Cu3 78.85(5) . . ?
C4 S4 Cu1 113.9(2) . . ?
C4 S4 Cu3 111.5(2) . . ?
Cu1 S4 Cu3 101.19(6) . . ?
C4 S4 Cu2 123.0(2) . . ?
Cu1 S4 Cu2 105.95(6) . . ?
Cu3 S4 Cu2 98.23(5) . . ?
C1 O1 Cu2 132.6(4) . . ?
C2 O2 Cu3 126.4(3) . . ?
C3 O3 Cu1 130.2(4) . . ?
O1 C1 C11 119.0(5) . . ?
O1 C1 S1 122.9(4) . . ?
C11 C1 S1 118.1(4) . . ?
O2 C2 C21 118.4(5) . . ?
O2 C2 S2 123.3(4) . . ?
C21 C2 S2 118.3(4) . . ?
O3 C3 C31A 122.0(7) . . ?
O3 C3 C31 116.5(6) . . ?
C31A C3 C31 19.6(6) . . ?
O3 C3 S3 123.8(4) . . ?
C31A C3 S3 112.7(6) . . ?
C31 C3 S3 119.4(5) . . ?
O4 C4 C41 121.6(6) . . ?
O4 C4 S4 118.6(5) . . ?
C41 C4 S4 119.8(4) . . ?
C12 C11 C16 118.6(6) . . ?
C12 C11 C1 124.2(6) . . ?
C16 C11 C1 117.3(6) . . ?
C13 C12 C11 120.8(7) . . ?
C12 C13 C14 120.7(8) . . ?
C13 C14 C15 119.1(8) . . ?
C16 C15 C14 120.6(9) . . ?
C15 C16 C11 120.2(8) . . ?
C22 C21 C26 117.3(6) . . ?
C22 C21 C2 124.1(6) . . ?
C26 C21 C2 118.6(5) . . ?
C21 C22 C23 121.0(7) . . ?
C24 C23 C22 120.7(7) . . ?
C25 C24 C23 119.3(7) . . ?
C24 C25 C26 120.0(7) . . ?
C25 C26 C21 121.7(6) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C3 120.4(6) . . ?
C36 C31 C3 119.4(6) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C3 117.2(8) . . ?
C36A C31A C3 122.5(8) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C42 C41 C46 118.9(6) . . ?
C42 C41 C4 123.7(5) . . ?
C46 C41 C4 117.3(6) . . ?
C41 C42 C43 120.7(6) . . ?
C44 C43 C42 118.7(7) . . ?
C45 C44 C43 121.7(8) . . ?
C44 C45 C46 119.2(8) . . ?
C41 C46 C45 120.7(7) . . ?
C6A C1A C2A 119.4(5) . . ?
C6A C1A P1 118.0(4) . . ?
C2A C1A P1 122.5(4) . . ?
C1A C2A C3A 119.9(6) . . ?
C4A C3A C2A 121.1(7) . . ?
C3A C4A C5A 119.8(7) . . ?
C4A C5A C6A 120.3(8) . . ?
C1A C6A C5A 119.5(7) . . ?
C2B C1B C6B 117.7(6) . . ?
C2B C1B P1 124.8(5) . . ?
C6B C1B P1 117.3(5) . . ?
C1B C2B C3B 121.1(6) . . ?
C4B C3B C2B 119.7(7) . . ?
C3B C4B C5B 119.7(7) . . ?
C4B C5B C6B 119.9(7) . . ?
C1B C6B C5B 121.9(7) . . ?
C6C C1C C2C 117.2(5) . . ?
C6C C1C P1 125.2(4) . . ?
C2C C1C P1 117.5(4) . . ?
C3C C2C C1C 120.6(6) . . ?
C4C C3C C2C 120.8(6) . . ?
C3C C4C C5C 119.3(6) . . ?
C6C C5C C4C 120.4(6) . . ?
C5C C6C C1C 121.5(5) . . ?
C6D C1D C2D 118.8(5) . . ?
C6D C1D P2 122.6(5) . . ?
C2D C1D P2 118.6(4) . . ?
C1D C2D C3D 120.7(6) . . ?
C4D C3D C2D 119.2(7) . . ?
C5D C4D C3D 120.5(6) . . ?
C4D C5D C6D 120.3(6) . . ?
C1D C6D C5D 120.4(6) . . ?
C6E C1E C2E 117.9(5) . . ?
C6E C1E P2 119.0(5) . . ?
C2E C1E P2 123.0(4) . . ?
C1E C2E C3E 121.1(6) . . ?
C4E C3E C2E 119.7(7) . . ?
C3E C4E C5E 120.2(7) . . ?
C4E C5E C6E 120.2(7) . . ?
C1E C6E C5E 120.9(6) . . ?
C2F C1F C6F 118.8(5) . . ?
C2F C1F P2 125.2(4) . . ?
C6F C1F P2 116.0(4) . . ?
C3F C2F C1F 120.8(6) . . ?
C4F C3F C2F 119.6(6) . . ?
C5F C4F C3F 120.4(6) . . ?
C4F C5F C6F 120.1(6) . . ?
C5F C6F C1F 120.3(6) . . ?
C6G C1G C2G 119.2(6) . . ?
C6G C1G P3 118.5(5) . . ?
C2G C1G P3 122.4(5) . . ?
C3G C2G C1G 119.1(7) . . ?
C4G C3G C2G 121.3(8) . . ?
C3G C4G C5G 119.9(7) . . ?
C4G C5G C6G 120.4(8) . . ?
C1G C6G C5G 120.1(7) . . ?
C6H C1H C2H 118.0(7) . . ?
C6H C1H P3 119.0(6) . . ?
C2H C1H P3 122.9(6) . . ?
C1H C2H C3H 118.4(9) . . ?
C4H C3H C2H 120.7(11) . . ?
C5H C4H C3H 121.0(12) . . ?
C4H C5H C6H 118.6(12) . . ?
C5H C6H C1H 123.3(9) . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I P3 121.5(8) . . ?
C6I C1I P3 118.4(8) . . ?
C1I C2I C3I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C2I' C1I' C6I' 120.0 . . ?
C2I' C1I' P3 115.4(6) . . ?
C6I' C1I' P3 124.6(6) . . ?
C3I' C2I' C1I' 120.0 . . ?
C2I' C3I' C4I' 120.0 . . ?
C5I' C4I' C3I' 120.0 . . ?
C4I' C5I' C6I' 120.0 . . ?
C5I' C6I' C1I' 120.0 . . ?
Cl2 C1S Cl1 124.3(15) . . ?
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 O3 2.174(4) . ?
Cu1 P1 2.2474(14) . ?
Cu1 S4 2.2889(14) . ?
Cu1 S1 2.5105(16) . ?
Cu1 Cu4 2.8423(9) . ?
Cu2 O1 2.193(4) . ?
Cu2 P2 2.2544(15) . ?
Cu2 S4 2.3437(15) . ?
Cu2 S2 2.3584(15) . ?
Cu2 Cu4 2.7526(9) . ?
Cu3 O2 2.179(4) . ?
Cu3 P3 2.2314(16) . ?
Cu3 S4 2.3067(15) . ?
Cu3 S3 2.4208(17) . ?
Cu3 Cu4 2.9664(10) . ?
Cu4 S3 2.2455(16) . ?
Cu4 S1 2.2471(15) . ?
Cu4 S2 2.3037(16) . ?
P1 C1C 1.820(5) . ?
P1 C1B 1.832(5) . ?
P1 C1A 1.842(5) . ?
P2 C1E 1.824(6) . ?
P2 C1F 1.827(5) . ?
P2 C1D 1.834(5) . ?
P3 C1I 1.787(10) . ?
P3 C1H 1.822(7) . ?
P3 C1G 1.840(6) . ?
P3 C1I' 1.887(8) . ?
S1 C1 1.763(6) . ?
S2 C2 1.758(6) . ?
S3 C3 1.754(6) . ?
S4 C4 1.813(6) . ?
O1 C1 1.238(6) . ?
O2 C2 1.237(6) . ?
O3 C3 1.236(6) . ?
O4 C4 1.202(7) . ?
C1 C11 1.487(7) . ?
C2 C21 1.486(7) . ?
C3 C31A 1.486(10) . ?
C3 C31 1.528(8) . ?
C4 C41 1.492(8) . ?
C11 C12 1.375(8) . ?
C11 C16 1.394(9) . ?
C12 C13 1.368(10) . ?
C13 C14 1.369(12) . ?
C14 C15 1.381(13) . ?
C15 C16 1.366(10) . ?
C21 C22 1.375(8) . ?
C21 C26 1.389(8) . ?
C22 C23 1.384(8) . ?
C23 C24 1.367(10) . ?
C24 C25 1.367(10) . ?
C25 C26 1.379(8) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C41 C42 1.378(8) . ?
C41 C46 1.380(8) . ?
C42 C43 1.385(8) . ?
C43 C44 1.379(10) . ?
C44 C45 1.351(10) . ?
C45 C46 1.385(9) . ?
C1A C6A 1.373(8) . ?
C1A C2A 1.387(7) . ?
C2A C3A 1.393(8) . ?
C3A C4A 1.345(10) . ?
C4A C5A 1.377(10) . ?
C5A C6A 1.408(10) . ?
C1B C2B 1.377(8) . ?
C1B C6B 1.377(8) . ?
C2B C3B 1.400(8) . ?
C3B C4B 1.371(10) . ?
C4B C5B 1.374(11) . ?
C5B C6B 1.379(9) . ?
C1C C6C 1.393(7) . ?
C1C C2C 1.400(7) . ?
C2C C3C 1.369(8) . ?
C3C C4C 1.368(9) . ?
C4C C5C 1.380(8) . ?
C5C C6C 1.358(8) . ?
C1D C6D 1.383(7) . ?
C1D C2D 1.388(7) . ?
C2D C3D 1.389(8) . ?
C3D C4D 1.385(9) . ?
C4D C5D 1.359(9) . ?
C5D C6D 1.386(8) . ?
C1E C6E 1.381(7) . ?
C1E C2E 1.387(7) . ?
C2E C3E 1.393(8) . ?
C3E C4E 1.365(9) . ?
C4E C5E 1.365(9) . ?
C5E C6E 1.388(9) . ?
C1F C2F 1.378(7) . ?
C1F C6F 1.385(7) . ?
C2F C3F 1.378(8) . ?
C3F C4F 1.376(9) . ?
C4F C5F 1.363(9) . ?
C5F C6F 1.380(8) . ?
C1G C6G 1.383(9) . ?
C1G C2G 1.403(8) . ?
C2G C3G 1.389(9) . ?
C3G C4G 1.357(11) . ?
C4G C5G 1.369(11) . ?
C5G C6G 1.391(9) . ?
C1H C6H 1.378(9) . ?
C1H C2H 1.379(10) . ?
C2H C3H 1.416(13) . ?
C3H C4H 1.360(14) . ?
C4H C5H 1.342(14) . ?
C5H C6H 1.368(11) . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1I' C2I' 1.3900 . ?
C1I' C6I' 1.3900 . ?
C2I' C3I' 1.3900 . ?
C3I' C4I' 1.3900 . ?
C4I' C5I' 1.3900 . ?
C5I' C6I' 1.3900 . ?
C1S Cl2 1.505(14) . ?
C1S Cl1 1.533(13) . ?
O1S O2S 1.73(3) . ?
