#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/59/4305960.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_4305960
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Rongmin Yu'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
A Convergent Approach to the Synthesis of Multimetallic Dithiolene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5570
_journal_page_last               5572
_journal_paper_doi               10.1021/ic800880s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C64 H100 Ni2 P4 Pt S8'
_chemical_formula_weight         1562.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   45.132(12)
_cell_length_b                   45.132(12)
_cell_length_c                   40.629(16)
_cell_measurement_reflns_used    6828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.085
_cell_measurement_theta_min      2.170
_cell_volume                     71670(4)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.2644
_diffrn_reflns_av_sigmaI/netI    0.2860
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            142824
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    0.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14508
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' '
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         20908
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2550
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                6123
_reflns_number_total             20908
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic800880s-file004_1.cif
_cod_data_source_block           '[(dcpe)Ni(S2C6H2S2)Pt(S2C6H2S2)Ni(dcpe)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ-contact_author-phone' replaced with
'_publ_contact_author_phone' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        71668(39)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4305960
loop_
_publ_contact_author_name
_publ_contact_author_address
'Dr. James P. Donahue'
;
  Department of Chemistry
  Tulane University
  6400 Freret Street
  New Orleans, LA 70118-5698
  Unites States of America
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt1 Pt 0.143918(14) -0.152986(13) 1.118213(13) 0.0994(2) Uani 1 1 d . . .
Ni1 Ni 0.33817(4) -0.01471(4) 1.19795(4) 0.1217(7) Uani 1 1 d . A .
Ni2 Ni -0.01987(4) -0.22455(4) 0.98118(3) 0.0862(5) Uani 1 1 d . . .
S1 S 0.28729(9) -0.02947(8) 1.21398(8) 0.1167(13) Uani 1 1 d . . .
S2 S 0.32063(9) -0.05497(9) 1.16206(9) 0.1290(14) Uani 1 1 d . . .
S3 S 0.16093(8) -0.11949(8) 1.16317(8) 0.1041(12) Uani 1 1 d . . .
S4 S 0.19568(8) -0.14660(8) 1.11370(8) 0.1030(12) Uani 1 1 d . . .
S5 S -0.01169(8) -0.20158(8) 1.02928(7) 0.0974(12) Uani 1 1 d . . .
S6 S 0.02209(7) -0.23393(8) 0.98726(7) 0.0922(11) Uani 1 1 d . . .
S7 S 0.09370(7) -0.15477(7) 1.11713(7) 0.0890(11) Uani 1 1 d . . .
S8 S 0.12988(8) -0.18402(8) 1.07239(8) 0.0962(11) Uani 1 1 d . . .
P1 P 0.36034(10) 0.02248(11) 1.23723(9) 0.1187(14) Uani 1 1 d . . .
P2 P 0.38895(10) 0.00668(12) 1.17695(10) 0.1425(17) Uani 1 1 d D . .
P3 P -0.05792(11) -0.21042(11) 0.97248(9) 0.0953(12) Uani 1 1 d . . .
P4 P -0.03319(10) -0.25067(11) 0.93422(9) 0.0984(13) Uani 1 1 d . . .
C1 C 0.2631(3) -0.0632(3) 1.1865(3) 0.093(4) Uiso 1 1 d . . .
C2 C 0.2777(3) -0.0739(3) 1.1644(3) 0.113(5) Uiso 1 1 d . . .
C3 C 0.2049(3) -0.1043(3) 1.1643(3) 0.094(4) Uiso 1 1 d . . .
C4 C 0.2206(3) -0.1154(3) 1.1422(3) 0.095(4) Uiso 1 1 d . . .
C5 C 0.0259(3) -0.1980(3) 1.0421(3) 0.079(4) Uiso 1 1 d . . .
C6 C 0.0418(3) -0.2113(2) 1.0224(2) 0.066(3) Uiso 1 1 d . . .
C7 C 0.0747(3) -0.1761(2) 1.0811(2) 0.066(3) Uiso 1 1 d . . .
C8 C 0.0909(3) -0.1896(2) 1.0621(2) 0.063(3) Uiso 1 1 d . . .
C9 C 0.2264(3) -0.0771(3) 1.1870(3) 0.124(5) Uiso 1 1 d . . .
H9 H 0.2164 -0.0685 1.2021 0.149 Uiso 1 1 calc R . .
C10 C 0.2567(3) -0.1009(3) 1.1423(3) 0.113(5) Uiso 1 1 d . . .
H10 H 0.2670 -0.1093 1.1275 0.136 Uiso 1 1 calc R . .
C11 C 0.0433(3) -0.1804(2) 1.0700(3) 0.090(4) Uiso 1 1 d . . .
H11 H 0.0331 -0.1703 1.0828 0.108 Uiso 1 1 calc R . .
C12 C 0.0733(3) -0.2082(3) 1.0327(3) 0.092(4) Uiso 1 1 d . . .
H12 H 0.0831 -0.2186 1.0199 0.110 Uiso 1 1 calc R . .
C13A C 0.3455(9) 0.0487(8) 1.2416(8) 0.082(6) Uiso 0.45(3) 1 d PD A 1
H13A H 0.3216 0.0349 1.2502 0.099 Uiso 0.45(3) 1 calc PR A 1
C14A C 0.3437(11) 0.0667(10) 1.2102(10) 0.121(6) Uiso 0.45(3) 1 d PD A 1
H14A H 0.3318 0.0494 1.1928 0.145 Uiso 0.45(3) 1 calc PR A 1
H14B H 0.3672 0.0826 1.2024 0.145 Uiso 0.45(3) 1 calc PR A 1
C15A C 0.3248(9) 0.0869(8) 1.2157(10) 0.131(8) Uiso 0.45(3) 1 d PD A 1
H15A H 0.3015 0.0716 1.2242 0.157 Uiso 0.45(3) 1 calc PR A 1
H15B H 0.3231 0.0972 1.1948 0.157 Uiso 0.45(3) 1 calc PR A 1
C16A C 0.3462(9) 0.1149(7) 1.2410(8) 0.111(7) Uiso 0.45(3) 1 d PD A 1
H16A H 0.3693 0.1305 1.2322 0.133 Uiso 0.45(3) 1 calc PR A 1
H16B H 0.3350 0.1285 1.2461 0.133 Uiso 0.45(3) 1 calc PR A 1
C17A C 0.3486(10) 0.0970(7) 1.2723(8) 0.089(6) Uiso 0.45(3) 1 d PD A 1
H17A H 0.3611 0.1146 1.2893 0.107 Uiso 0.45(3) 1 calc PR A 1
H17B H 0.3252 0.0818 1.2806 0.107 Uiso 0.45(3) 1 calc PR A 1
C18A C 0.3664(8) 0.0757(6) 1.2680(7) 0.076(5) Uiso 0.45(3) 1 d PD A 1
H18A H 0.3665 0.0646 1.2890 0.092 Uiso 0.45(3) 1 calc PR A 1
H18B H 0.3904 0.0904 1.2606 0.092 Uiso 0.45(3) 1 calc PR A 1
C13B C 0.3367(7) 0.0500(7) 1.2490(7) 0.082(6) Uiso 0.55(3) 1 d P A 2
H13B H 0.3126 0.0335 1.2556 0.099 Uiso 0.55(3) 1 calc PR A 2
C14B C 0.3360(9) 0.0664(9) 1.2176(9) 0.121(6) Uiso 0.55(3) 1 d P A 2
H14C H 0.3235 0.0489 1.2005 0.145 Uiso 0.55(3) 1 calc PR A 2
H14D H 0.3595 0.0820 1.2097 0.145 Uiso 0.55(3) 1 calc PR A 2
C15B C 0.3167(8) 0.0875(7) 1.2249(9) 0.131(8) Uiso 0.55(3) 1 d P A 2
H15C H 0.3172 0.1001 1.2048 0.157 Uiso 0.55(3) 1 calc PR A 2
H15D H 0.2925 0.0712 1.2302 0.157 Uiso 0.55(3) 1 calc PR A 2
C16B C 0.3322(8) 0.1124(7) 1.2527(7) 0.111(7) Uiso 0.55(3) 1 d P A 2
H16C H 0.3187 0.1239 1.2566 0.133 Uiso 0.55(3) 1 calc PR A 2
H16D H 0.3559 0.1301 1.2470 0.133 Uiso 0.55(3) 1 calc PR A 2
C17B C 0.3323(7) 0.0933(5) 1.2835(6) 0.089(6) Uiso 0.55(3) 1 d P A 2
H17C H 0.3425 0.1095 1.3021 0.107 Uiso 0.55(3) 1 calc PR A 2
H17D H 0.3086 0.0759 1.2895 0.107 Uiso 0.55(3) 1 calc PR A 2
C18B C 0.3534(7) 0.0760(5) 1.2760(6) 0.076(5) Uiso 0.55(3) 1 d P A 2
H18C H 0.3768 0.0935 1.2692 0.092 Uiso 0.55(3) 1 calc PR A 2
H18D H 0.3553 0.0647 1.2961 0.092 Uiso 0.55(3) 1 calc PR A 2
C19 C 0.3618(4) 0.0046(4) 1.2774(3) 0.112(5) Uani 1 1 d . A 2
H19 H 0.3782 0.0233 1.2922 0.134 Uiso 1 1 calc R A 2
C20 C 0.3265(4) -0.0125(4) 1.2922(4) 0.122(5) Uani 1 1 d . A 2
H20A H 0.3102 -0.0302 1.2768 0.147 Uiso 1 1 calc R A 2
H20B H 0.3192 0.0047 1.2953 0.147 Uiso 1 1 calc R A 2
C21 C 0.3253(3) -0.0296(4) 1.3262(4) 0.130(5) Uani 1 1 d . A 2
H21A H 0.3389 -0.0116 1.3426 0.155 Uiso 1 1 calc R A 2
H21B H 0.3014 -0.0425 1.3341 0.155 Uiso 1 1 calc R A 2
C22 C 0.3395(4) -0.0537(4) 1.3230(3) 0.119(5) Uani 1 1 d . A 2
H22A H 0.3419 -0.0613 1.3452 0.143 Uiso 1 1 calc R A 2
H22B H 0.3233 -0.0741 1.3103 0.143 Uiso 1 1 calc R A 2
C23 C 0.3737(4) -0.0367(4) 1.3061(4) 0.137(6) Uani 1 1 d . A 2
H23A H 0.3813 -0.0537 1.3030 0.165 Uiso 1 1 calc R A 2
H23B H 0.3906 -0.0182 1.3204 0.165 Uiso 1 1 calc R A 2
C24 C 0.3731(4) -0.0216(4) 1.2728(4) 0.147(7) Uani 1 1 d . A 2
H24A H 0.3571 -0.0400 1.2578 0.176 Uiso 1 1 calc R A 2
H24B H 0.3962 -0.0106 1.2628 0.176 Uiso 1 1 calc R A 2
C25A C 0.3823(14) 0.0347(9) 1.1503(10) 0.148(8) Uiso 0.297(12) 1 d PD A 1
H25A H 0.4057 0.0442 1.1405 0.177 Uiso 0.297(12) 1 calc PR A 1
C26A C 0.3862(13) 0.0706(9) 1.1525(10) 0.191(8) Uiso 0.297(12) 1 d PD A 1
H26A H 0.3715 0.0697 1.1710 0.229 Uiso 0.297(12) 1 calc PR A 1
H26B H 0.4101 0.0863 1.1594 0.229 Uiso 0.297(12) 1 calc PR A 1
C27A C 0.3789(15) 0.0883(10) 1.1237(10) 0.220(11) Uiso 0.297(12) 1 d PD A 1
H27A H 0.4013 0.1060 1.1148 0.263 Uiso 0.297(12) 1 calc PR A 1
H27B H 0.3678 0.1006 1.1330 0.263 Uiso 0.297(12) 1 calc PR A 1
C28A C 0.3569(11) 0.0668(12) 1.0945(11) 0.190(10) Uiso 0.297(12) 1 d PD A 1
H28A H 0.3326 0.0592 1.0990 0.228 Uiso 0.297(12) 1 calc PR A 1
H28B H 0.3638 0.0812 1.0745 0.228 Uiso 0.297(12) 1 calc PR A 1
C29A C 0.3608(13) 0.0352(10) 1.0882(10) 0.172(9) Uiso 0.297(12) 1 d PD A 1
H29A H 0.3404 0.0184 1.0758 0.206 Uiso 0.297(12) 1 calc PR A 1
H29B H 0.3808 0.0424 1.0737 0.206 Uiso 0.297(12) 1 calc PR A 1
C30A C 0.3651(13) 0.0164(9) 1.1179(11) 0.168(9) Uiso 0.297(12) 1 d PD A 1
H30A H 0.3780 0.0054 1.1099 0.202 Uiso 0.297(12) 1 calc PR A 1
H30B H 0.3420 -0.0023 1.1238 0.202 Uiso 0.297(12) 1 calc PR A 1
C25B C 0.3992(5) 0.0323(4) 1.1402(3) 0.148(8) Uiso 0.703(12) 1 d PD A 2
H25B H 0.4246 0.0472 1.1381 0.177 Uiso 0.703(12) 1 calc PR A 2
C26B C 0.3821(6) 0.0543(6) 1.1398(5) 0.191(8) Uiso 0.703(12) 1 d PD A 2
H26C H 0.3853 0.0661 1.1611 0.229 Uiso 0.703(12) 1 calc PR A 2
H26D H 0.3573 0.0401 1.1352 0.229 Uiso 0.703(12) 1 calc PR A 2
C27B C 0.4005(6) 0.0804(6) 1.1118(5) 0.220(11) Uiso 0.703(12) 1 d PD A 2
H27C H 0.4018 0.1027 1.1158 0.263 Uiso 0.703(12) 1 calc PR A 2
H27D H 0.4235 0.0838 1.1068 0.263 Uiso 0.703(12) 1 calc PR A 2
C28B C 0.3738(6) 0.0589(5) 1.0855(5) 0.190(10) Uiso 0.703(12) 1 d PD A 2
H28C H 0.3748 0.0722 1.0658 0.228 Uiso 0.703(12) 1 calc PR A 2
H28D H 0.3502 0.0461 1.0943 0.228 Uiso 0.703(12) 1 calc PR A 2
C29B C 0.3899(5) 0.0362(4) 1.0799(4) 0.172(9) Uiso 0.703(12) 1 d PD A 2
H29C H 0.4148 0.0512 1.0764 0.206 Uiso 0.703(12) 1 calc PR A 2
H29D H 0.3801 0.0227 1.0596 0.206 Uiso 0.703(12) 1 calc PR A 2
C30B C 0.3845(5) 0.0114(4) 1.1084(4) 0.168(9) Uiso 0.703(12) 1 d PD A 2
H30C H 0.3962 -0.0017 1.1034 0.202 Uiso 0.703(12) 1 calc PR A 2
H30D H 0.3598 -0.0051 1.1112 0.202 Uiso 0.703(12) 1 calc PR A 2
C31A C 0.4003(5) -0.0264(4) 1.1744(6) 0.131(6) Uiso 0.477(18) 1 d PD A 3
H31A H 0.3855 -0.0415 1.1563 0.157 Uiso 0.477(18) 1 calc PR A 3
C32A C 0.4369(5) -0.0131(4) 1.1618(6) 0.168(9) Uiso 0.477(18) 1 d PD A 3
H32A H 0.4413 0.0022 1.1427 0.201 Uiso 0.477(18) 1 calc PR A 3
H32B H 0.4535 0.0003 1.1793 0.201 Uiso 0.477(18) 1 calc PR A 3
C33A C 0.4420(6) -0.0430(7) 1.1515(7) 0.156(8) Uiso 0.477(18) 1 d PD A 3
H33A H 0.4269 -0.0551 1.1325 0.188 Uiso 0.477(18) 1 calc PR A 3
H33B H 0.4659 -0.0341 1.1444 0.188 Uiso 0.477(18) 1 calc PR A 3
C34A C 0.4337(6) -0.0683(6) 1.1800(8) 0.176(9) Uiso 0.477(18) 1 d PD A 3
H34A H 0.4504 -0.0568 1.1980 0.211 Uiso 0.477(18) 1 calc PR A 3
H34B H 0.4358 -0.0880 1.1723 0.211 Uiso 0.477(18) 1 calc PR A 3
C35A C 0.3974(6) -0.0812(4) 1.1930(7) 0.181(9) Uiso 0.477(18) 1 d PD A 3
H35A H 0.3931 -0.0965 1.2121 0.217 Uiso 0.477(18) 1 calc PR A 3
H35B H 0.3805 -0.0945 1.1756 0.217 Uiso 0.477(18) 1 calc PR A 3
C36A C 0.3927(5) -0.0510(5) 1.2035(6) 0.118(7) Uiso 0.477(18) 1 d PD A 3
H36A H 0.4084 -0.0386 1.2220 0.141 Uiso 0.477(18) 1 calc PR A 3
H36B H 0.3689 -0.0598 1.2112 0.141 Uiso 0.477(18) 1 calc PR A 3
C31B C 0.4052(6) -0.0192(5) 1.1597(6) 0.131(6) Uiso 0.523(18) 1 d PD A 4
H31B H 0.3888 -0.0325 1.1416 0.157 Uiso 0.523(18) 1 calc PR A 4
C32B C 0.4398(6) 0.0027(6) 1.1421(7) 0.168(9) Uiso 0.523(18) 1 d PD A 4
H32C H 0.4565 0.0215 1.1563 0.201 Uiso 0.523(18) 1 calc PR A 4
H32D H 0.4372 0.0121 1.1210 0.201 Uiso 0.523(18) 1 calc PR A 4
C33B C 0.4494(7) -0.0253(7) 1.1369(6) 0.156(8) Uiso 0.523(18) 1 d PD A 4
H33C H 0.4381 -0.0363 1.1159 0.188 Uiso 0.523(18) 1 calc PR A 4
H33D H 0.4742 -0.0124 1.1320 0.188 Uiso 0.523(18) 1 calc PR A 4
C34B C 0.4450(7) -0.0553(8) 1.1585(8) 0.176(9) Uiso 0.523(18) 1 d PD A 4
H34C H 0.4493 -0.0711 1.1451 0.211 Uiso 0.523(18) 1 calc PR A 4
H34D H 0.4618 -0.0466 1.1767 0.211 Uiso 0.523(18) 1 calc PR A 4
C35B C 0.4085(7) -0.0746(6) 1.1726(8) 0.181(9) Uiso 0.523(18) 1 d PD A 4
H35C H 0.3918 -0.0887 1.1554 0.217 Uiso 0.523(18) 1 calc PR A 4
H35D H 0.4070 -0.0897 1.1910 0.217 Uiso 0.523(18) 1 calc PR A 4
C36B C 0.4015(7) -0.0464(6) 1.1847(7) 0.118(7) Uiso 0.523(18) 1 d PD A 4
H36C H 0.4172 -0.0345 1.2033 0.141 Uiso 0.523(18) 1 calc PR A 4
H36D H 0.3779 -0.0576 1.1936 0.141 Uiso 0.523(18) 1 calc PR A 4
C37 C 0.4050(3) 0.0527(3) 1.2271(3) 0.131(5) Uani 1 1 d . A .
H37A H 0.4064 0.0721 1.2144 0.157 Uiso 1 1 calc R . .
H37B H 0.4184 0.0619 1.2476 0.157 Uiso 1 1 calc R . .
C38 C 0.4201(3) 0.0347(4) 1.2066(3) 0.157(7) Uani 1 1 d . A .
H38A H 0.4265 0.0212 1.2213 0.189 Uiso 1 1 calc R . .
H38B H 0.4410 0.0519 1.1951 0.189 Uiso 1 1 calc R . .
C39 C -0.0443(4) -0.1665(5) 0.9631(4) 0.155(8) Uani 1 1 d . . .
H39 H -0.0633 -0.1645 0.9528 0.186 Uiso 1 1 calc R . .
C40 C -0.0295(3) -0.1425(4) 0.9921(4) 0.144(6) Uani 1 1 d . . .
H40A H -0.0110 -0.1453 1.0021 0.173 Uiso 1 1 calc R . .
H40B H -0.0476 -0.1490 1.0090 0.173 Uiso 1 1 calc R . .
C41 C -0.0147(5) -0.1038(4) 0.9828(4) 0.175(7) Uani 1 1 d . . .
H41A H -0.0324 -0.1010 0.9710 0.210 Uiso 1 1 calc R . .
H41B H -0.0083 -0.0897 1.0030 0.210 Uiso 1 1 calc R . .
C42 C 0.0163(4) -0.0921(4) 0.9611(5) 0.168(7) Uani 1 1 d . . .
H42A H 0.0259 -0.0679 0.9545 0.201 Uiso 1 1 calc R . .
H42B H 0.0343 -0.0947 0.9724 0.201 Uiso 1 1 calc R . .
C43 C 0.0023(4) -0.1158(6) 0.9315(3) 0.166(7) Uani 1 1 d . . .
H43A H 0.0212 -0.1103 0.9159 0.199 Uiso 1 1 calc R . .
H43B H -0.0146 -0.1115 0.9200 0.199 Uiso 1 1 calc R . .
C44 C -0.0149(4) -0.1537(4) 0.9407(4) 0.130(6) Uani 1 1 d . . .
H44A H -0.0226 -0.1673 0.9201 0.156 Uiso 1 1 calc R . .
H44B H 0.0025 -0.1579 0.9509 0.156 Uiso 1 1 calc R . .
C45 C -0.0888(3) -0.2195(4) 1.0058(3) 0.102(5) Uani 1 1 d . . .
H45 H -0.0756 -0.2053 1.0252 0.122 Uiso 1 1 calc R . .
C46 C -0.1042(3) -0.2565(3) 1.0159(3) 0.113(5) Uani 1 1 d . . .
H46A H -0.0859 -0.2617 1.0216 0.135 Uiso 1 1 calc R . .
H46B H -0.1179 -0.2717 0.9976 0.135 Uiso 1 1 calc R . .
C47 C -0.1282(3) -0.2623(3) 1.0474(3) 0.126(5) Uani 1 1 d . . .
H47A H -0.1395 -0.2867 1.0541 0.152 Uiso 1 1 calc R . .
H47B H -0.1138 -0.2484 1.0660 0.152 Uiso 1 1 calc R . .
C48 C -0.1535(3) -0.2533(4) 1.0409(3) 0.150(7) Uani 1 1 d . . .
H48A H -0.1669 -0.2565 1.0612 0.180 Uiso 1 1 calc R . .
H48B H -0.1694 -0.2692 1.0241 0.180 Uiso 1 1 calc R . .
C49 C -0.1394(4) -0.2166(4) 1.0288(3) 0.140(6) Uani 1 1 d . . .
H49A H -0.1262 -0.2002 1.0465 0.169 Uiso 1 1 calc R . .
H49B H -0.1583 -0.2128 1.0221 0.169 Uiso 1 1 calc R . .
C50 C -0.1158(3) -0.2116(3) 0.9990(3) 0.112(5) Uani 1 1 d . . .
H50A H -0.1301 -0.2263 0.9807 0.134 Uiso 1 1 calc R . .
H50B H -0.1051 -0.1875 0.9916 0.134 Uiso 1 1 calc R . .
C51 C 0.0014(4) -0.2392(4) 0.9061(3) 0.106(5) Uani 1 1 d . . .
H51 H 0.0168 -0.2469 0.9160 0.127 Uiso 1 1 calc R . .
C52 C 0.0227(4) -0.2000(4) 0.9020(3) 0.126(5) Uani 1 1 d . . .
H52A H 0.0082 -0.1916 0.8924 0.151 Uiso 1 1 calc R . .
H52B H 0.0304 -0.1893 0.9240 0.151 Uiso 1 1 calc R . .
C53 C 0.0539(4) -0.1892(4) 0.8801(4) 0.160(7) Uani 1 1 d . . .
H53A H 0.0696 -0.1957 0.8906 0.192 Uiso 1 1 calc R . .
H53B H 0.0663 -0.1640 0.8774 0.192 Uiso 1 1 calc R . .
C54 C 0.0426(4) -0.2067(5) 0.8460(4) 0.171(7) Uani 1 1 d . . .
H54A H 0.0291 -0.1980 0.8346 0.205 Uiso 1 1 calc R . .
H54B H 0.0631 -0.2006 0.8325 0.205 Uiso 1 1 calc R . .
C55 C 0.0219(4) -0.2441(4) 0.8488(3) 0.138(6) Uani 1 1 d . . .
H55A H 0.0365 -0.2533 0.8566 0.165 Uiso 1 1 calc R . .
H55B H 0.0128 -0.2541 0.8268 0.165 Uiso 1 1 calc R . .
C56 C -0.0085(3) -0.2548(3) 0.8733(4) 0.120(5) Uani 1 1 d . . .
H56A H -0.0248 -0.2486 0.8635 0.144 Uiso 1 1 calc R . .
H56B H -0.0207 -0.2800 0.8758 0.144 Uiso 1 1 calc R . .
C57 C -0.0555(4) -0.2966(3) 0.9351(3) 0.094(5) Uani 1 1 d . . .
H57 H -0.0664 -0.3054 0.9131 0.112 Uiso 1 1 calc R . .
C58 C -0.0830(4) -0.3098(3) 0.9610(3) 0.106(5) Uani 1 1 d . . .
H58A H -0.0724 -0.3005 0.9827 0.127 Uiso 1 1 calc R . .
H58B H -0.0992 -0.3017 0.9562 0.127 Uiso 1 1 calc R . .
C59 C -0.1023(3) -0.3483(4) 0.9627(3) 0.131(6) Uani 1 1 d . . .
H59A H -0.1147 -0.3577 0.9418 0.157 Uiso 1 1 calc R . .
H59B H -0.1194 -0.3559 0.9807 0.157 Uiso 1 1 calc R . .
C60 C -0.0777(4) -0.3619(3) 0.9689(3) 0.128(5) Uani 1 1 d . . .
H60A H -0.0678 -0.3552 0.9912 0.154 Uiso 1 1 calc R . .
H60B H -0.0904 -0.3871 0.9676 0.154 Uiso 1 1 calc R . .
C61 C -0.0486(4) -0.3472(5) 0.9432(3) 0.140(7) Uani 1 1 d . . .
H61A H -0.0319 -0.3546 0.9487 0.168 Uiso 1 1 calc R . .
H61B H -0.0582 -0.3566 0.9212 0.168 Uiso 1 1 calc R . .
C62 C -0.0306(4) -0.3091(3) 0.9418(3) 0.135(7) Uani 1 1 d . . .
H62A H -0.0130 -0.3009 0.9242 0.162 Uiso 1 1 calc R . .
H62B H -0.0188 -0.2996 0.9630 0.162 Uiso 1 1 calc R . .
C63 C -0.0833(3) -0.2313(3) 0.9368(3) 0.091(4) Uani 1 1 d . . .
H63A H -0.1046 -0.2523 0.9434 0.109 Uiso 1 1 calc R . .
H63B H -0.0896 -0.2159 0.9253 0.109 Uiso 1 1 calc R . .
C64 C -0.0623(3) -0.2406(3) 0.9139(3) 0.094(4) Uani 1 1 d . . .
H64A H -0.0491 -0.2212 0.8987 0.113 Uiso 1 1 calc R . .
H64B H -0.0783 -0.2605 0.9004 0.113 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
S4 Pt1 S8 87.85(12) . . ?
S4 Pt1 S7 172.47(12) . . ?
S8 Pt1 S7 89.80(11) . . ?
S4 Pt1 S3 89.79(12) . . ?
S8 Pt1 S3 176.75(13) . . ?
S7 Pt1 S3 92.27(11) . . ?
S2 Ni1 S1 93.36(14) . . ?
S2 Ni1 P1 171.15(18) . . ?
S1 Ni1 P1 91.43(16) . . ?
S2 Ni1 P2 88.28(17) . . ?
S1 Ni1 P2 170.39(18) . . ?
P1 Ni1 P2 88.23(17) . . ?
P3 Ni2 S6 174.00(16) . . ?
P3 Ni2 S5 88.66(14) . . ?
S6 Ni2 S5 91.98(12) . . ?
P3 Ni2 P4 88.33(15) . . ?
S6 Ni2 P4 91.49(14) . . ?
S5 Ni2 P4 174.49(16) . . ?
C1 S1 Ni1 100.5(5) . . ?
C2 S2 Ni1 103.6(5) . . ?
C3 S3 Pt1 103.0(5) . . ?
C4 S4 Pt1 105.3(5) . . ?
C5 S5 Ni2 104.2(4) . . ?
C6 S6 Ni2 102.9(4) . . ?
C7 S7 Pt1 104.5(4) . . ?
C8 S8 Pt1 104.3(4) . . ?
C13A P1 C37 100.6(14) . . ?
C13A P1 C19 109.8(14) . . ?
C37 P1 C19 105.1(7) . . ?
C37 P1 C13B 108.3(9) . . ?
C19 P1 C13B 101.7(10) . . ?
C13A P1 Ni1 116.3(9) . . ?
C37 P1 Ni1 108.8(4) . . ?
C19 P1 Ni1 114.7(5) . . ?
C13B P1 Ni1 117.4(7) . . ?
C38 P2 C31B 106.7(10) . . ?
C38 P2 C25A 104.8(15) . . ?
C31B P2 C25A 119.0(19) . . ?
C38 P2 C25B 104.2(8) . . ?
C31B P2 C25B 92.0(10) . . ?
C38 P2 C31A 99.9(9) . . ?
C25A P2 C31A 139.6(18) . . ?
C25B P2 C31A 113.2(11) . . ?
C38 P2 Ni1 109.3(5) . . ?
C31B P2 Ni1 123.1(8) . . ?
C25A P2 Ni1 92.3(19) . . ?
C25B P2 Ni1 119.2(7) . . ?
C31A P2 Ni1 109.1(7) . . ?
C63 P3 C39 100.6(6) . . ?
C63 P3 C45 105.4(6) . . ?
C39 P3 C45 101.9(7) . . ?
C63 P3 Ni2 111.9(4) . . ?
C39 P3 Ni2 118.7(5) . . ?
C45 P3 Ni2 116.3(5) . . ?
C64 P4 C51 106.1(6) . . ?
C64 P4 C57 104.0(6) . . ?
C51 P4 C57 104.5(7) . . ?
C64 P4 Ni2 107.9(4) . . ?
C51 P4 Ni2 116.1(5) . . ?
C57 P4 Ni2 117.1(5) . . ?
C2 C1 C9 120.9(13) . . ?
C2 C1 S1 122.2(12) . . ?
C9 C1 S1 116.7(10) . . ?
C1 C2 C10 119.7(14) . . ?
C1 C2 S2 120.2(12) . . ?
C10 C2 S2 120.1(12) . . ?
C4 C3 C9 118.0(12) . . ?
C4 C3 S3 121.9(11) . . ?
C9 C3 S3 119.8(11) . . ?
C3 C4 C10 120.6(13) . . ?
C3 C4 S4 119.0(11) . . ?
C10 C4 S4 120.4(11) . . ?
C6 C5 C11 116.6(11) . . ?
C6 C5 S5 119.2(9) . . ?
C11 C5 S5 123.9(10) . . ?
C5 C6 C12 119.6(11) . . ?
C5 C6 S6 120.2(9) . . ?
C12 C6 S6 120.0(9) . . ?
C8 C7 C11 118.2(11) . . ?
C8 C7 S7 119.3(9) . . ?
C11 C7 S7 122.5(9) . . ?
C7 C8 C12 116.9(10) . . ?
C7 C8 S8 121.9(9) . . ?
C12 C8 S8 121.2(9) . . ?
C3 C9 C1 119.8(12) . . ?
C2 C10 C4 120.9(13) . . ?
C5 C11 C7 126.1(11) . . ?
C6 C12 C8 122.4(10) . . ?
C14A C13A C18A 109(3) . . ?
C14A C13A P1 116(2) . . ?
C18A C13A P1 110(2) . . ?
C13A C14A C15A 112(3) . . ?
C14A C15A C16A 106(3) . . ?
C17A C16A C15A 107(3) . . ?
C18A C17A C16A 116(2) . . ?
C17A C18A C13A 106(2) . . ?
C14B C13B C18B 111(3) . . ?
C14B C13B P1 104.6(17) . . ?
C18B C13B P1 115.6(17) . . ?
C13B C14B C15B 107(3) . . ?
C16B C15B C14B 114(3) . . ?
C15B C16B C17B 109(2) . . ?
C18B C17B C16B 107.6(18) . . ?
C13B C18B C17B 110(2) . . ?
C20 C19 C24 109.5(13) . . ?
C20 C19 P1 108.6(11) . . ?
C24 C19 P1 109.5(13) . . ?
C19 C20 C21 111.6(12) . . ?
C22 C21 C20 110.7(12) . . ?
C23 C22 C21 111.5(14) . . ?
C22 C23 C24 113.1(13) . . ?
C23 C24 C19 109.1(14) . . ?
C30A C25A C26A 112.2(5) . . ?
C30A C25A P2 111(3) . . ?
C26A C25A P2 137(3) . . ?
C27A C26A C25A 124(2) . . ?
C26A C27A C28A 120(3) . . ?
C29A C28A C27A 112.1(5) . . ?
C30A C29A C28A 119(3) . . ?
C29A C30A C25A 123(3) . . ?
C26B C25B C30B 100.6(14) . . ?
C26B C25B P2 111.9(11) . . ?
C30B C25B P2 114.1(11) . . ?
C25B C26B C27B 104.4(16) . . ?
C28B C27B C26B 94.4(16) . . ?
C27B C28B C29B 92.4(15) . . ?
C28B C29B C30B 114.6(16) . . ?
C29B C30B C25B 108.7(12) . . ?
C32A C31A C36A 110.2(4) . . ?
C32A C31A P2 113.0(13) . . ?
C36A C31A P2 120.0(13) . . ?
C33A C32A C31A 110.6(5) . . ?
C34A C33A C32A 111.0(5) . . ?
C33A C34A C35A 111.0(5) . . ?
C34A C35A C36A 110.7(5) . . ?
C35A C36A C31A 110.2(4) . . ?
C36B C31B C32B 119.2(17) . . ?
C36B C31B P2 110.0(13) . . ?
C32B C31B P2 112.0(13) . . ?
C31B C32B C33B 98.5(14) . . ?
C34B C33B C32B 133(2) . . ?
C35B C34B C33B 110(2) . . ?
C36B C35B C34B 105(2) . . ?
C35B C36B C31B 117.6(18) . . ?
C38 C37 P1 110.1(9) . . ?
C37 C38 P2 109.5(9) . . ?
C44 C39 C40 102.3(14) . . ?
C44 C39 P3 108.1(13) . . ?
C40 C39 P3 114.2(12) . . ?
C39 C40 C41 113.4(13) . . ?
C42 C41 C40 109.6(13) . . ?
C43 C42 C41 103.1(14) . . ?
C42 C43 C44 113.1(14) . . ?
C39 C44 C43 116.4(15) . . ?
C50 C45 C46 110.1(11) . . ?
C50 C45 P3 116.0(11) . . ?
C46 C45 P3 108.9(10) . . ?
C45 C46 C47 107.1(11) . . ?
C48 C47 C46 112.1(11) . . ?
C47 C48 C49 114.3(13) . . ?
C48 C49 C50 107.0(11) . . ?
C45 C50 C49 114.3(11) . . ?
C56 C51 C52 108.6(12) . . ?
C56 C51 P4 115.3(12) . . ?
C52 C51 P4 110.8(10) . . ?
C53 C52 C51 112.2(12) . . ?
C52 C53 C54 110.0(12) . . ?
C55 C54 C53 111.9(14) . . ?
C54 C55 C56 111.0(13) . . ?
C51 C56 C55 114.8(12) . . ?
C62 C57 C58 110.1(12) . . ?
C62 C57 P4 110.0(11) . . ?
C58 C57 P4 110.3(10) . . ?
C59 C58 C57 112.2(12) . . ?
C58 C59 C60 110.4(12) . . ?
C61 C60 C59 110.5(12) . . ?
C62 C61 C60 112.0(12) . . ?
C61 C62 C57 111.0(13) . . ?
C64 C63 P3 108.5(8) . . ?
C63 C64 P4 114.9(8) . . ?
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
Pt1 S4 2.214(3) . ?
Pt1 S8 2.223(3) . ?
Pt1 S7 2.228(3) . ?
Pt1 S3 2.247(3) . ?
Ni1 S2 2.149(4) . ?
Ni1 S1 2.147(4) . ?
Ni1 P1 2.165(4) . ?
Ni1 P2 2.168(4) . ?
Ni2 P3 2.139(4) . ?
Ni2 S6 2.152(3) . ?
Ni2 S5 2.156(3) . ?
Ni2 P4 2.164(4) . ?
S1 C1 1.757(11) . ?
S2 C2 1.685(13) . ?
S3 C3 1.745(11) . ?
S4 C4 1.734(12) . ?
S5 C5 1.701(11) . ?
S6 C6 1.722(10) . ?
S7 C7 1.725(10) . ?
S8 C8 1.700(10) . ?
P1 C13A 1.63(4) . ?
P1 C37 1.828(12) . ?
P1 C19 1.836(13) . ?
P1 C13B 2.06(3) . ?
P2 C38 1.804(11) . ?
P2 C31B 1.802(5) . ?
P2 C25A 1.802(5) . ?
P2 C25B 1.802(5) . ?
P2 C31A 1.805(5) . ?
P3 C63 1.795(10) . ?
P3 C39 1.797(18) . ?
P3 C45 1.837(12) . ?
P4 C64 1.793(10) . ?
P4 C51 1.790(13) . ?
P4 C57 1.796(12) . ?
C1 C2 1.340(13) . ?
C1 C9 1.448(13) . ?
C2 C10 1.425(13) . ?
C3 C4 1.384(12) . ?
C3 C9 1.450(13) . ?
C4 C10 1.419(13) . ?
C5 C6 1.397(11) . ?
C5 C11 1.382(11) . ?
C6 C12 1.416(11) . ?
C7 C8 1.399(11) . ?
C7 C11 1.405(11) . ?
C8 C12 1.446(11) . ?
C13A C14A 1.540(5) . ?
C13A C18A 1.541(5) . ?
C14A C15A 1.540(5) . ?
C15A C16A 1.540(5) . ?
C16A C17A 1.540(5) . ?
C17A C18A 1.539(5) . ?
C13B C14B 1.48(2) . ?
C13B C18B 1.51(2) . ?
C14B C15B 1.60(3) . ?
C15B C16B 1.50(2) . ?
C16B C17B 1.52(2) . ?
C17B C18B 1.54(2) . ?
C19 C20 1.506(14) . ?
C19 C24 1.516(15) . ?
C20 C21 1.571(14) . ?
C21 C22 1.519(14) . ?
C22 C23 1.502(14) . ?
C23 C24 1.520(15) . ?
C25A C30A 1.540(5) . ?
C25A C26A 1.541(5) . ?
C26A C27A 1.543(5) . ?
C27A C28A 1.541(5) . ?
C28A C29A 1.542(5) . ?
C29A C30A 1.541(5) . ?
C25B C26B 1.534(5) . ?
C25B C30B 1.541(5) . ?
C26B C27B 1.546(5) . ?
C27B C28B 1.535(5) . ?
C28B C29B 1.539(5) . ?
C29B C30B 1.541(5) . ?
C31A C32A 1.539(5) . ?
C31A C36A 1.540(5) . ?
C32A C33A 1.535(5) . ?
C33A C34A 1.534(5) . ?
C34A C35A 1.535(5) . ?
C35A C36A 1.538(5) . ?
C31B C36B 1.539(5) . ?
C31B C32B 1.542(5) . ?
C32B C33B 1.543(5) . ?
C33B C34B 1.541(5) . ?
C34B C35B 1.539(5) . ?
C35B C36B 1.540(5) . ?
C37 C38 1.541(13) . ?
C39 C44 1.467(17) . ?
C39 C40 1.515(16) . ?
C40 C41 1.571(14) . ?
C41 C42 1.510(16) . ?
C42 C43 1.521(15) . ?
C43 C44 1.532(16) . ?
C45 C50 1.458(12) . ?
C45 C46 1.510(12) . ?
C46 C47 1.614(13) . ?
C47 C48 1.416(12) . ?
C48 C49 1.529(14) . ?
C49 C50 1.551(13) . ?
C51 C56 1.470(13) . ?
C51 C52 1.541(14) . ?
C52 C53 1.523(14) . ?
C53 C54 1.552(15) . ?
C54 C55 1.469(14) . ?
C55 C56 1.564(14) . ?
C57 C62 1.516(15) . ?
C57 C58 1.506(13) . ?
C58 C59 1.504(14) . ?
C59 C60 1.536(14) . ?
C60 C61 1.544(14) . ?
C61 C62 1.491(15) . ?
C63 C64 1.526(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.009 -0.005 -0.001 44544.2 6234.8
