#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317627.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_4317627
loop_
_publ_author_name
'Jeremy S. L. Yeo'
'Jagadese J. Vittal'
'William Henderson'
'T. S. Andy Hor'
_publ_section_title
;
 Metal Scrambling in the Trinuclear {Pt2Se2M} (M = Pt, Pd, Au) System
 Using an Electrospray Mass Spectrometry (ESMS) Directed Synthetic
 Methodology; Isolation and Crystallographic Characterization of
 {Pt2(μ3-Se)2(PPh3)4[Pt(cod)]}{PF6}2 and
 {Pt(μ3-Se)2(PPh3)2[Pt(cod)]2}{PF6}2 (cod = Cyclo-octa-1,5-diene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1194
_journal_page_last               1198
_journal_paper_doi               10.1021/ic010905t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C82.5 H84 Cl5 F12 O3.5 P6 Pt3 Se2'
_chemical_formula_weight         2465.76
_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                 91.272(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.693(3)
_cell_length_b                   23.952(4)
_cell_length_c                   21.129(4)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.25
_cell_volume                     8952(3)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    5.818
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.3550
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle, cut'
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15750
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                10184
_reflns_number_total             15750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010905t_2.cif
_cod_data_source_block           1050
_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 H84 Cl5 F12 O3.50 P6 Pt3 Se2'
_cod_database_code               4317627
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
Pt1 Pt 0.205354(18) 0.733400(15) 0.677459(15) 0.03341(10) Uani 1 1 d . . .
Pt2 Pt 0.224674(18) 0.725457(15) 0.513939(15) 0.03368(10) Uani 1 1 d . . .
Pt3 Pt 0.21747(2) 0.620225(16) 0.603664(17) 0.04130(10) Uani 1 1 d . . .
Se1 Se 0.12738(5) 0.69590(4) 0.58932(4) 0.0358(2) Uani 1 1 d . . .
Se2 Se 0.30406(5) 0.69901(4) 0.60623(4) 0.0384(2) Uani 1 1 d . . .
P1 P 0.29824(13) 0.75845(11) 0.74950(11) 0.0391(6) Uani 1 1 d . . .
P2 P 0.10301(12) 0.75552(10) 0.73532(11) 0.0360(6) Uani 1 1 d . . .
P3 P 0.12946(13) 0.74014(10) 0.44048(11) 0.0386(6) Uani 1 1 d . . .
P4 P 0.32595(13) 0.74628(10) 0.45366(11) 0.0381(6) Uani 1 1 d . . .
C1 C 0.1347(6) 0.5597(4) 0.6356(5) 0.061(3) Uani 1 1 d . . .
H1 H 0.0853 0.5764 0.6460 0.074 Uiso 1 1 calc R . .
C2 C 0.1438(6) 0.5513(4) 0.5725(5) 0.058(3) Uani 1 1 d . . .
H2 H 0.1000 0.5634 0.5460 0.070 Uiso 1 1 calc R . .
C3 C 0.1876(7) 0.5058(5) 0.5443(6) 0.081(4) Uani 1 1 d . . .
H3A H 0.1621 0.4945 0.5047 0.097 Uiso 1 1 calc R . .
H3B H 0.1868 0.4737 0.5731 0.097 Uiso 1 1 calc R . .
C4 C 0.2669(8) 0.5190(5) 0.5307(6) 0.083(4) Uani 1 1 d . . .
H4A H 0.2694 0.5353 0.4882 0.100 Uiso 1 1 calc R . .
H4B H 0.2963 0.4843 0.5308 0.100 Uiso 1 1 calc R . .
C5 C 0.3024(6) 0.5592(5) 0.5780(6) 0.069(3) Uani 1 1 d . . .
H5 H 0.3506 0.5757 0.5643 0.083 Uiso 1 1 calc R . .
C6 C 0.2941(6) 0.5579(4) 0.6429(6) 0.072(4) Uani 1 1 d . . .
H6 H 0.3376 0.5739 0.6670 0.087 Uiso 1 1 calc R . .
C7 C 0.2492(9) 0.5151(5) 0.6801(6) 0.104(5) Uani 1 1 d . . .
H7A H 0.2561 0.4786 0.6600 0.125 Uiso 1 1 calc R . .
H7B H 0.2719 0.5128 0.7228 0.125 Uiso 1 1 calc R . .
C8 C 0.1676(8) 0.5242(5) 0.6867(6) 0.091(4) Uani 1 1 d . . .
H8A H 0.1586 0.5419 0.7276 0.110 Uiso 1 1 calc R . .
H8B H 0.1418 0.4880 0.6863 0.110 Uiso 1 1 calc R . .
C1A C 0.3497(5) 0.8190(4) 0.7258(4) 0.045(2) Uani 1 1 d . . .
C2A C 0.4060(6) 0.8414(5) 0.7661(5) 0.068(3) Uani 1 1 d . . .
H2A H 0.4165 0.8243 0.8054 0.082 Uiso 1 1 calc R . .
C3A C 0.4452(7) 0.8872(5) 0.7492(6) 0.078(4) Uani 1 1 d . . .
H3A H 0.4829 0.9018 0.7766 0.094 Uiso 1 1 calc R . .
C4A C 0.4299(7) 0.9126(5) 0.6917(7) 0.085(4) Uani 1 1 d . . .
H4A H 0.4589 0.9436 0.6798 0.101 Uiso 1 1 calc R . .
C5A C 0.3719(6) 0.8933(5) 0.6502(6) 0.070(3) Uani 1 1 d . . .
H5A H 0.3601 0.9115 0.6118 0.084 Uiso 1 1 calc R . .
C6A C 0.3333(6) 0.8462(4) 0.6691(4) 0.052(3) Uani 1 1 d . . .
H6A H 0.2945 0.8320 0.6426 0.062 Uiso 1 1 calc R . .
C1B C 0.3676(5) 0.7025(4) 0.7541(4) 0.042(2) Uani 1 1 d . . .
C2B C 0.3461(6) 0.6509(4) 0.7738(4) 0.051(3) Uani 1 1 d . . .
H2B H 0.2960 0.6450 0.7861 0.061 Uiso 1 1 calc R . .
C3B C 0.3977(6) 0.6063(5) 0.7760(5) 0.065(3) Uani 1 1 d . . .
H3B H 0.3835 0.5717 0.7931 0.078 Uiso 1 1 calc R . .
C4B C 0.4666(6) 0.6133(5) 0.7538(5) 0.068(3) Uani 1 1 d . . .
H4B H 0.5001 0.5829 0.7526 0.082 Uiso 1 1 calc R . .
C5B C 0.4893(6) 0.6644(5) 0.7328(5) 0.062(3) Uani 1 1 d . . .
H5B H 0.5387 0.6690 0.7181 0.074 Uiso 1 1 calc R . .
C6B C 0.4403(5) 0.7097(4) 0.7328(4) 0.050(3) Uani 1 1 d . . .
H6B H 0.4564 0.7448 0.7185 0.060 Uiso 1 1 calc R . .
C1C C 0.2774(5) 0.7744(4) 0.8314(4) 0.044(2) Uani 1 1 d . . .
C2C C 0.2475(5) 0.8282(5) 0.8443(5) 0.057(3) Uani 1 1 d . . .
H2C H 0.2384 0.8541 0.8116 0.068 Uiso 1 1 calc R . .
C3C C 0.2318(6) 0.8415(5) 0.9077(5) 0.072(3) Uani 1 1 d . . .
H3C H 0.2119 0.8768 0.9172 0.087 Uiso 1 1 calc R . .
C4C C 0.2450(7) 0.8042(6) 0.9556(6) 0.081(4) Uani 1 1 d . . .
H4C H 0.2319 0.8132 0.9973 0.097 Uiso 1 1 calc R . .
C5C C 0.2771(7) 0.7538(6) 0.9430(5) 0.081(4) Uani 1 1 d . . .
H5C H 0.2894 0.7292 0.9763 0.097 Uiso 1 1 calc R . .
C6C C 0.2918(6) 0.7386(5) 0.8807(5) 0.061(3) Uani 1 1 d . . .
H6C H 0.3120 0.7031 0.8724 0.074 Uiso 1 1 calc R . .
C1D C 0.1043(5) 0.7128(4) 0.8067(4) 0.041(2) Uani 1 1 d . . .
C2D C 0.1199(5) 0.6578(4) 0.7987(5) 0.056(3) Uani 1 1 d . . .
H2D H 0.1276 0.6437 0.7578 0.067 Uiso 1 1 calc R . .
C3D C 0.1248(6) 0.6220(5) 0.8509(6) 0.071(3) Uani 1 1 d . . .
H3D H 0.1367 0.5840 0.8456 0.085 Uiso 1 1 calc R . .
C4D C 0.1115(6) 0.6435(6) 0.9108(5) 0.080(4) Uani 1 1 d . . .
H4D H 0.1127 0.6197 0.9461 0.096 Uiso 1 1 calc R . .
C5D C 0.0973(6) 0.6970(6) 0.9185(5) 0.073(4) Uani 1 1 d . . .
H5D H 0.0898 0.7110 0.9594 0.088 Uiso 1 1 calc R . .
C6D C 0.0931(5) 0.7333(5) 0.8669(4) 0.053(3) Uani 1 1 d . . .
H6D H 0.0828 0.7714 0.8730 0.063 Uiso 1 1 calc R . .
C1E C 0.0900(5) 0.8277(4) 0.7530(4) 0.044(2) Uani 1 1 d . . .
C2E C 0.0338(6) 0.8462(4) 0.7915(5) 0.064(3) Uani 1 1 d . . .
H2E H 0.0019 0.8203 0.8111 0.077 Uiso 1 1 calc R . .
C3E C 0.0241(7) 0.9027(5) 0.8014(6) 0.080(4) Uani 1 1 d . . .
H3E H -0.0117 0.9150 0.8305 0.096 Uiso 1 1 calc R . .
C4E C 0.0663(7) 0.9416(5) 0.7690(7) 0.087(4) Uani 1 1 d . . .
H4E H 0.0581 0.9800 0.7752 0.104 Uiso 1 1 calc R . .
C5E C 0.1192(7) 0.9241(5) 0.7287(6) 0.074(4) Uani 1 1 d . . .
H5E H 0.1474 0.9502 0.7058 0.089 Uiso 1 1 calc R . .
C6E C 0.1314(5) 0.8691(4) 0.7213(5) 0.050(3) Uani 1 1 d . . .
H6E H 0.1694 0.8577 0.6937 0.061 Uiso 1 1 calc R . .
C1F C 0.0119(5) 0.7395(4) 0.6954(4) 0.042(2) Uani 1 1 d . . .
C2F C -0.0301(5) 0.6939(4) 0.7091(5) 0.055(3) Uani 1 1 d . . .
H2F H -0.0150 0.6697 0.7421 0.066 Uiso 1 1 calc R . .
C3F C -0.0957(6) 0.6834(5) 0.6740(6) 0.079(4) Uani 1 1 d . . .
H3F H -0.1262 0.6529 0.6849 0.095 Uiso 1 1 calc R . .
C4F C -0.1167(6) 0.7164(6) 0.6241(6) 0.079(4) Uani 1 1 d . . .
H4F H -0.1590 0.7070 0.5986 0.095 Uiso 1 1 calc R . .
C5F C -0.0747(6) 0.7639(5) 0.6114(5) 0.062(3) Uani 1 1 d . . .
H5F H -0.0903 0.7887 0.5792 0.075 Uiso 1 1 calc R . .
C6F C -0.0106(5) 0.7739(4) 0.6464(4) 0.049(3) Uani 1 1 d . . .
H6F H 0.0192 0.8051 0.6368 0.059 Uiso 1 1 calc R . .
C1G C 0.0715(5) 0.7996(4) 0.4596(4) 0.043(2) Uani 1 1 d . . .
C2G C 0.0898(5) 0.8336(4) 0.5127(4) 0.047(2) Uani 1 1 d . . .
H2G H 0.1304 0.8232 0.5396 0.056 Uiso 1 1 calc R . .
C3G C 0.0507(6) 0.8804(4) 0.5257(5) 0.057(3) Uani 1 1 d . . .
H3G H 0.0651 0.9033 0.5601 0.069 Uiso 1 1 calc R . .
C4G C -0.0122(6) 0.8940(5) 0.4867(5) 0.070(3) Uani 1 1 d . . .
H4G H -0.0415 0.9256 0.4958 0.083 Uiso 1 1 calc R . .
C5G C -0.0309(6) 0.8607(5) 0.4347(5) 0.072(3) Uani 1 1 d . . .
H5G H -0.0730 0.8701 0.4089 0.086 Uiso 1 1 calc R . .
C6G C 0.0105(6) 0.8152(5) 0.4206(5) 0.062(3) Uani 1 1 d . . .
H6G H -0.0019 0.7939 0.3844 0.074 Uiso 1 1 calc R . .
C1H C 0.0684(5) 0.6784(4) 0.4398(4) 0.044(2) Uani 1 1 d . . .
C2H C -0.0068(6) 0.6807(5) 0.4540(5) 0.071(3) Uani 1 1 d . . .
H2H H -0.0297 0.7149 0.4644 0.085 Uiso 1 1 calc R . .
C3H C -0.0495(7) 0.6302(6) 0.4528(7) 0.094(5) Uani 1 1 d . . .
H3H H -0.1008 0.6310 0.4631 0.113 Uiso 1 1 calc R . .
C4H C -0.0178(8) 0.5816(7) 0.4371(7) 0.102(5) Uani 1 1 d . . .
H4H H -0.0467 0.5487 0.4356 0.123 Uiso 1 1 calc R . .
C5H C 0.0578(9) 0.5804(5) 0.4232(6) 0.090(4) Uani 1 1 d . . .
H5H H 0.0804 0.5464 0.4121 0.108 Uiso 1 1 calc R . .
C6H C 0.1003(6) 0.6279(5) 0.4253(5) 0.062(3) Uani 1 1 d . . .
H6H H 0.1521 0.6260 0.4167 0.074 Uiso 1 1 calc R . .
C1I C 0.1473(5) 0.7515(4) 0.3566(4) 0.041(2) Uani 1 1 d . . .
C2I C 0.1360(6) 0.7114(5) 0.3104(5) 0.059(3) Uani 1 1 d . . .
H2I H 0.1164 0.6763 0.3216 0.070 Uiso 1 1 calc R . .
C3I C 0.1532(6) 0.7219(5) 0.2480(5) 0.065(3) Uani 1 1 d . . .
H3I H 0.1453 0.6942 0.2170 0.078 Uiso 1 1 calc R . .
C4I C 0.1815(6) 0.7727(6) 0.2319(5) 0.071(4) Uani 1 1 d . . .
H4I H 0.1950 0.7795 0.1899 0.086 Uiso 1 1 calc R . .
C5I C 0.1904(6) 0.8132(5) 0.2757(5) 0.059(3) Uani 1 1 d . . .
H5I H 0.2078 0.8486 0.2634 0.071 Uiso 1 1 calc R . .
C6I C 0.1742(5) 0.8036(5) 0.3384(5) 0.056(3) Uani 1 1 d . . .
H6I H 0.1813 0.8320 0.3686 0.068 Uiso 1 1 calc R . .
C1J C 0.3265(5) 0.7014(4) 0.3838(4) 0.040(2) Uani 1 1 d . . .
C2J C 0.3369(5) 0.7201(4) 0.3228(4) 0.046(2) Uani 1 1 d . . .
H2J H 0.3447 0.7583 0.3152 0.055 Uiso 1 1 calc R . .
C3J C 0.3359(6) 0.6831(5) 0.2733(5) 0.068(3) Uani 1 1 d . . .
H3J H 0.3427 0.6961 0.2319 0.081 Uiso 1 1 calc R . .
C4J C 0.3251(6) 0.6280(5) 0.2839(6) 0.069(3) Uani 1 1 d . . .
H4J H 0.3267 0.6029 0.2498 0.083 Uiso 1 1 calc R . .
C5J C 0.3119(6) 0.6083(5) 0.3436(5) 0.065(3) Uani 1 1 d . . .
H5J H 0.3023 0.5703 0.3505 0.078 Uiso 1 1 calc R . .
C6J C 0.3132(5) 0.6454(4) 0.3927(5) 0.051(3) Uani 1 1 d . . .
H6J H 0.3048 0.6323 0.4339 0.062 Uiso 1 1 calc R . .
C1K C 0.4165(5) 0.7335(4) 0.4944(4) 0.042(2) Uani 1 1 d . . .
C2K C 0.4400(5) 0.7716(4) 0.5399(5) 0.052(3) Uani 1 1 d . . .
H2K H 0.4106 0.8036 0.5471 0.063 Uiso 1 1 calc R . .
C3K C 0.5069(7) 0.7635(6) 0.5756(5) 0.075(4) Uani 1 1 d . . .
H3K H 0.5220 0.7903 0.6058 0.090 Uiso 1 1 calc R . .
C4K C 0.5500(7) 0.7171(6) 0.5670(6) 0.081(4) Uani 1 1 d . . .
H4K H 0.5944 0.7109 0.5912 0.097 Uiso 1 1 calc R . .
C5K C 0.5266(7) 0.6802(6) 0.5222(7) 0.087(4) Uani 1 1 d . . .
H5K H 0.5564 0.6483 0.5155 0.104 Uiso 1 1 calc R . .
C6K C 0.4594(6) 0.6870(5) 0.4847(5) 0.063(3) Uani 1 1 d . . .
H6K H 0.4449 0.6602 0.4542 0.076 Uiso 1 1 calc R . .
C1L C 0.3364(5) 0.8185(4) 0.4300(4) 0.047(2) Uani 1 1 d . . .
C2L C 0.2902(6) 0.8598(4) 0.4546(5) 0.051(3) Uani 1 1 d . . .
H2L H 0.2518 0.8498 0.4826 0.061 Uiso 1 1 calc R . .
C3L C 0.2992(7) 0.9125(5) 0.4395(6) 0.079(4) Uani 1 1 d . . .
H3L H 0.2657 0.9397 0.4543 0.095 Uiso 1 1 calc R . .
C4L C 0.3598(8) 0.9280(5) 0.4007(6) 0.088(4) Uani 1 1 d . . .
H4L H 0.3679 0.9656 0.3905 0.106 Uiso 1 1 calc R . .
C5L C 0.4057(6) 0.8880(5) 0.3785(6) 0.076(4) Uani 1 1 d . . .
H5L H 0.4456 0.8981 0.3521 0.091 Uiso 1 1 calc R . .
C6L C 0.3958(5) 0.8338(5) 0.3931(5) 0.057(3) Uani 1 1 d . . .
H6L H 0.4293 0.8066 0.3781 0.068 Uiso 1 1 calc R . .
P5 P 0.2908(2) 0.41402(15) 0.38776(16) 0.0800(11) Uani 1 1 d D . .
F1 F 0.2095(4) 0.4192(4) 0.4175(4) 0.171(5) Uani 1 1 d D . .
F2 F 0.2822(4) 0.3476(3) 0.3923(3) 0.125(3) Uani 1 1 d D . .
F3 F 0.3697(3) 0.4042(4) 0.3592(4) 0.133(3) Uani 1 1 d D . .
F4 F 0.2961(7) 0.4775(2) 0.3848(4) 0.215(7) Uani 1 1 d D . .
F5 F 0.2523(4) 0.4113(3) 0.3203(3) 0.142(4) Uani 1 1 d D . .
F6 F 0.3265(4) 0.4134(3) 0.4564(3) 0.108(3) Uani 1 1 d D . .
P6 P 0.28930(16) 0.51457(13) 0.91900(14) 0.0623(8) Uani 1 1 d D . .
F7 F 0.3742(3) 0.5126(3) 0.8977(3) 0.084(2) Uani 1 1 d D . .
F8 F 0.2860(3) 0.4486(2) 0.9169(3) 0.086(2) Uani 1 1 d D . .
F9 F 0.2045(3) 0.5161(3) 0.9401(3) 0.089(2) Uani 1 1 d D . .
F10 F 0.2923(3) 0.5797(2) 0.9203(3) 0.089(2) Uani 1 1 d D . .
F11 F 0.3167(4) 0.5123(3) 0.9902(2) 0.095(2) Uani 1 1 d D . .
F12 F 0.2625(3) 0.5169(3) 0.8469(2) 0.087(2) Uani 1 1 d D . .
C1S C 0.1286(5) 0.4858(4) 0.2683(7) 0.1289(15) Uiso 1 1 d D . .
Cl1A Cl 0.1397(5) 0.5474(3) 0.2316(4) 0.1289(15) Uiso 0.50 1 d PD . .
Cl1B Cl 0.0377(4) 0.4690(4) 0.2635(5) 0.1289(15) Uiso 0.50 1 d PD . .
Cl1C Cl 0.1476(5) 0.5500(3) 0.2669(5) 0.1289(15) Uiso 0.50 1 d PD . .
Cl1D Cl 0.0429(5) 0.4708(4) 0.2863(5) 0.1289(15) Uiso 0.50 1 d PD . .
C2S C 0.5970(17) 0.5134(9) 0.8803(10) 0.204(4) Uiso 0.50 1 d PD . .
Cl2A Cl 0.5661(8) 0.4528(6) 0.8584(7) 0.204(4) Uiso 0.50 1 d PD . .
Cl2B Cl 0.6485(8) 0.5356(6) 0.8251(7) 0.204(4) Uiso 0.50 1 d PD . .
C3S C 0.7871(7) 0.3937(6) 0.9209(15) 0.179(2) Uiso 0.70 1 d PD . .
Cl3A Cl 0.7691(5) 0.3280(4) 0.9069(5) 0.179(2) Uiso 0.70 1 d PD . .
Cl3B Cl 0.8784(4) 0.4017(3) 0.9169(4) 0.179(2) Uiso 0.70 1 d PD . .
C4S C 0.7324(14) 0.3275(10) 0.892(3) 0.215(7) Uiso 0.30 1 d PD . .
Cl4A Cl 0.8155(10) 0.3283(9) 0.9227(13) 0.215(7) Uiso 0.30 1 d PD . .
Cl4B Cl 0.6968(11) 0.3883(8) 0.8983(12) 0.215(7) Uiso 0.30 1 d PD . .
O1S O 0.4742(8) 0.4759(6) 0.5602(7) 0.064(4) Uiso 0.50 1 d P . .
O2S O 0.5208(10) 0.4671(7) 0.5367(9) 0.096(6) Uiso 0.50 1 d P . .
O3S O 0.5373(8) 0.4964(6) 0.8690(7) 0.063(4) Uiso 0.50 1 d P . .
O4S O 0.5919(6) 0.4213(5) 0.8650(5) 0.037(3) Uiso 0.50 1 d P . .
O5S O 1.0229(10) 0.4889(8) 0.9639(8) 0.100(6) Uiso 0.50 1 d P . .
O6S O 0.9843(10) 0.4398(7) 0.9556(9) 0.100(6) Uiso 0.50 1 d P . .
O7S O 0.6556(7) 0.5292(5) 0.8002(6) 0.042(3) Uiso 0.50 1 d P . .
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'
Se Se -0.0929 2.2259 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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 Pt1 P1 98.62(8) . . ?
P2 Pt1 Se1 92.99(6) . . ?
P1 Pt1 Se1 167.92(6) . . ?
P2 Pt1 Se2 171.32(6) . . ?
P1 Pt1 Se2 89.18(6) . . ?
Se1 Pt1 Se2 79.02(3) . . ?
P2 Pt1 Pt3 122.25(6) . . ?
P1 Pt1 Pt3 119.99(6) . . ?
Se1 Pt1 Pt3 49.63(2) . . ?
Se2 Pt1 Pt3 49.64(2) . . ?
P4 Pt2 P3 99.40(8) . . ?
P4 Pt2 Se2 93.28(6) . . ?
P3 Pt2 Se2 166.92(6) . . ?
P4 Pt2 Se1 171.97(6) . . ?
P3 Pt2 Se1 88.19(6) . . ?
Se2 Pt2 Se1 79.01(3) . . ?
P4 Pt2 Pt3 123.60(6) . . ?
P3 Pt2 Pt3 119.34(6) . . ?
Se2 Pt2 Pt3 49.37(2) . . ?
Se1 Pt2 Pt3 49.26(2) . . ?
C6 Pt3 C5 37.1(4) . . ?
C6 Pt3 C1 81.0(4) . . ?
C5 Pt3 C1 95.9(5) . . ?
C6 Pt3 C2 87.6(4) . . ?
C5 Pt3 C2 80.1(4) . . ?
C1 Pt3 C2 36.3(4) . . ?
C6 Pt3 Se1 164.7(3) . . ?
C5 Pt3 Se1 157.9(3) . . ?
C1 Pt3 Se1 95.2(3) . . ?
C2 Pt3 Se1 98.1(3) . . ?
C6 Pt3 Se2 97.9(3) . . ?
C5 Pt3 Se2 95.1(3) . . ?
C1 Pt3 Se2 159.6(3) . . ?
C2 Pt3 Se2 163.8(3) . . ?
Se1 Pt3 Se2 80.50(3) . . ?
C6 Pt3 Pt1 117.0(3) . . ?
C5 Pt3 Pt1 139.5(3) . . ?
C1 Pt3 Pt1 111.5(3) . . ?
C2 Pt3 Pt1 138.8(3) . . ?
Se1 Pt3 Pt1 50.59(2) . . ?
Se2 Pt3 Pt1 50.80(2) . . ?
C6 Pt3 Pt2 138.2(3) . . ?
C5 Pt3 Pt2 110.5(3) . . ?
C1 Pt3 Pt2 138.9(3) . . ?
C2 Pt3 Pt2 116.9(3) . . ?
Se1 Pt3 Pt2 50.54(2) . . ?
Se2 Pt3 Pt2 50.20(2) . . ?
Pt1 Pt3 Pt2 67.220(18) . . ?
Pt3 Se1 Pt1 79.79(3) . . ?
Pt3 Se1 Pt2 80.20(3) . . ?
Pt1 Se1 Pt2 89.79(3) . . ?
Pt3 Se2 Pt2 80.43(3) . . ?
Pt3 Se2 Pt1 79.56(3) . . ?
Pt2 Se2 Pt1 89.89(3) . . ?
C1A P1 C1C 102.2(4) . . ?
C1A P1 C1B 105.4(4) . . ?
C1C P1 C1B 104.8(4) . . ?
C1A P1 Pt1 112.8(3) . . ?
C1C P1 Pt1 122.0(3) . . ?
C1B P1 Pt1 108.3(3) . . ?
C1E P2 C1D 111.8(4) . . ?
C1E P2 C1F 100.5(4) . . ?
C1D P2 C1F 104.8(4) . . ?
C1E P2 Pt1 116.5(3) . . ?
C1D P2 Pt1 108.6(3) . . ?
C1F P2 Pt1 113.9(3) . . ?
C1G P3 C1I 102.1(4) . . ?
C1G P3 C1H 107.5(4) . . ?
C1I P3 C1H 103.1(4) . . ?
C1G P3 Pt2 112.5(3) . . ?
C1I P3 Pt2 122.6(3) . . ?
C1H P3 Pt2 107.8(3) . . ?
C1L P4 C1J 109.7(4) . . ?
C1L P4 C1K 101.2(4) . . ?
C1J P4 C1K 105.2(4) . . ?
C1L P4 Pt2 116.8(3) . . ?
C1J P4 Pt2 110.0(3) . . ?
C1K P4 Pt2 113.1(3) . . ?
C2 C1 C8 125.0(11) . . ?
C2 C1 Pt3 72.5(6) . . ?
C8 C1 Pt3 110.5(8) . . ?
C1 C2 C3 125.6(11) . . ?
C1 C2 Pt3 71.2(6) . . ?
C3 C2 Pt3 111.4(7) . . ?
C2 C3 C4 115.7(10) . . ?
C3 C4 C5 113.0(10) . . ?
C6 C5 C4 126.1(12) . . ?
C6 C5 Pt3 71.3(6) . . ?
C4 C5 Pt3 108.3(8) . . ?
C5 C6 C7 126.4(12) . . ?
C5 C6 Pt3 71.6(6) . . ?
C7 C6 Pt3 109.3(8) . . ?
C8 C7 C6 118.2(10) . . ?
C7 C8 C1 112.8(11) . . ?
C6A C1A C2A 118.4(9) . . ?
C6A C1A P1 121.6(7) . . ?
C2A C1A P1 120.0(8) . . ?
C3A C2A C1A 120.8(11) . . ?
C2A C3A C4A 119.9(11) . . ?
C3A C4A C5A 121.9(11) . . ?
C6A C5A C4A 116.4(11) . . ?
C5A C6A C1A 122.5(10) . . ?
C2B C1B C6B 118.7(9) . . ?
C2B C1B P1 119.6(7) . . ?
C6B C1B P1 121.5(8) . . ?
C1B C2B C3B 121.1(10) . . ?
C4B C3B C2B 119.5(11) . . ?
C3B C4B C5B 120.5(10) . . ?
C4B C5B C6B 120.8(10) . . ?
C1B C6B C5B 119.2(10) . . ?
C6C C1C C2C 119.1(9) . . ?
C6C C1C P1 123.7(8) . . ?
C2C C1C P1 117.2(7) . . ?
C3C C2C C1C 118.0(10) . . ?
C4C C3C C2C 121.4(12) . . ?
C5C C4C C3C 119.9(12) . . ?
C4C C5C C6C 120.2(12) . . ?
C1C C6C C5C 121.2(11) . . ?
C2D C1D C6D 119.6(9) . . ?
C2D C1D P2 116.2(7) . . ?
C6D C1D P2 124.2(8) . . ?
C1D C2D C3D 120.4(10) . . ?
C4D C3D C2D 118.7(12) . . ?
C5D C4D C3D 120.7(11) . . ?
C4D C5D C6D 121.2(11) . . ?
C1D C6D C5D 119.4(10) . . ?
C2E C1E C6E 116.5(9) . . ?
C2E C1E P2 122.3(8) . . ?
C6E C1E P2 120.8(7) . . ?
C1E C2E C3E 120.0(10) . . ?
C2E C3E C4E 121.0(11) . . ?
C5E C4E C3E 119.6(11) . . ?
C6E C5E C4E 119.6(12) . . ?
C5E C6E C1E 123.2(10) . . ?
C2F C1F C6F 119.5(9) . . ?
C2F C1F P2 123.2(7) . . ?
C6F C1F P2 117.0(7) . . ?
C1F C2F C3F 119.2(10) . . ?
C4F C3F C2F 121.3(11) . . ?
C3F C4F C5F 119.1(10) . . ?
C6F C5F C4F 118.8(11) . . ?
C5F C6F C1F 121.8(10) . . ?
C6G C1G C2G 118.2(9) . . ?
C6G C1G P3 121.1(8) . . ?
C2G C1G P3 120.6(7) . . ?
C3G C2G C1G 122.1(9) . . ?
C2G C3G C4G 118.3(10) . . ?
C5G C4G C3G 120.0(10) . . ?
C6G C5G C4G 121.1(10) . . ?
C5G C6G C1G 120.2(10) . . ?
C2H C1H C6H 119.3(10) . . ?
C2H C1H P3 122.7(9) . . ?
C6H C1H P3 118.0(7) . . ?
C1H C2H C3H 118.5(12) . . ?
C4H C3H C2H 121.3(13) . . ?
C3H C4H C5H 119.0(14) . . ?
C6H C5H C4H 120.9(14) . . ?
C5H C6H C1H 121.0(11) . . ?
C2I C1I C6I 118.3(9) . . ?
C2I C1I P3 123.7(8) . . ?
C6I C1I P3 117.9(7) . . ?
C1I C2I C3I 121.0(10) . . ?
C4I C3I C2I 119.3(11) . . ?
C5I C4I C3I 120.7(10) . . ?
C4I C5I C6I 120.9(11) . . ?
C5I C6I C1I 119.6(10) . . ?
C6J C1J C2J 118.2(9) . . ?
C6J C1J P4 117.3(7) . . ?
C2J C1J P4 124.5(7) . . ?
C3J C2J C1J 120.1(10) . . ?
C4J C3J C2J 120.3(10) . . ?
C3J C4J C5J 121.0(11) . . ?
C6J C5J C4J 118.3(10) . . ?
C5J C6J C1J 122.0(10) . . ?
C6K C1K C2K 118.9(9) . . ?
C6K C1K P4 123.4(8) . . ?
C2K C1K P4 117.6(8) . . ?
C1K C2K C3K 121.3(10) . . ?
C4K C3K C2K 120.6(12) . . ?
C5K C4K C3K 117.6(12) . . ?
C4K C5K C6K 123.6(12) . . ?
C1K C6K C5K 118.0(11) . . ?
C6L C1L C2L 119.1(9) . . ?
C6L C1L P4 119.8(8) . . ?
C2L C1L P4 120.7(8) . . ?
C3L C2L C1L 121.1(10) . . ?
C2L C3L C4L 119.4(11) . . ?
C5L C4L C3L 119.2(11) . . ?
C6L C5L C4L 121.5(11) . . ?
C5L C6L C1L 119.6(10) . . ?
F4 P5 F3 94.4(5) . . ?
F4 P5 F5 91.7(4) . . ?
F3 P5 F5 90.9(4) . . ?
F4 P5 F6 91.3(4) . . ?
F3 P5 F6 90.6(4) . . ?
F5 P5 F6 176.4(5) . . ?
F4 P5 F1 89.8(5) . . ?
F3 P5 F1 175.8(5) . . ?
F5 P5 F1 89.1(4) . . ?
F6 P5 F1 89.1(4) . . ?
F4 P5 F2 177.8(6) . . ?
F3 P5 F2 87.7(4) . . ?
F5 P5 F2 88.5(4) . . ?
F6 P5 F2 88.4(4) . . ?
F1 P5 F2 88.1(5) . . ?
F10 P6 F11 90.5(4) . . ?
F10 P6 F9 90.3(3) . . ?
F11 P6 F9 90.3(4) . . ?
F10 P6 F7 90.2(3) . . ?
F11 P6 F7 89.8(3) . . ?
F9 P6 F7 179.6(4) . . ?
F10 P6 F8 179.4(4) . . ?
F11 P6 F8 90.2(3) . . ?
F9 P6 F8 89.8(3) . . ?
F7 P6 F8 89.8(3) . . ?
F10 P6 F12 89.5(3) . . ?
F11 P6 F12 179.5(4) . . ?
F9 P6 F12 90.2(3) . . ?
F7 P6 F12 89.6(3) . . ?
F8 P6 F12 89.9(3) . . ?
Cl1C C1S Cl1D 115.1(7) . . ?
Cl1C C1S Cl1B 116.3(8) . . ?
Cl1D C1S Cl1B 17.2(6) . . ?
Cl1C C1S Cl1A 26.7(5) . . ?
Cl1D C1S Cl1A 115.2(7) . . ?
Cl1B C1S Cl1A 108.0(6) . . ?
Cl1C Cl1A C1S 68.8(8) . . ?
Cl1A Cl1C C1S 84.6(9) . . ?
O3S C2S Cl2B 120(2) . . ?
O3S C2S Cl2A 47.2(9) . . ?
Cl2B C2S Cl2A 106.7(9) . . ?
O4S Cl2A O3S 160(2) . . ?
O4S Cl2A C2S 123(2) . . ?
O3S Cl2A C2S 45.5(13) . . ?
O7S Cl2B C2S 137(2) . . ?
Cl3A C3S Cl3B 107.1(8) . . ?
Cl3A C3S Cl4A 31.1(8) . . ?
Cl3B C3S Cl4A 79.1(9) . . ?
Cl3A C3S Cl4B 72.0(9) . . ?
Cl3B C3S Cl4B 160(2) . . ?
Cl4A C3S Cl4B 102.9(12) . . ?
Cl3A C3S C4S 20.8(8) . . ?
Cl3B C3S C4S 124.3(13) . . ?
Cl4A C3S C4S 51.9(7) . . ?
Cl4B C3S C4S 51.6(6) . . ?
C4S Cl3A Cl4A 176(6) . . ?
C4S Cl3A C3S 105(2) . . ?
Cl4A Cl3A C3S 75.4(17) . . ?
C4S Cl3A Cl4B 51.7(16) . . ?
Cl4A Cl3A Cl4B 129.8(19) . . ?
C3S Cl3A Cl4B 54.8(9) . . ?
C3S Cl3B Cl4A 50.8(7) . . ?
Cl3A C4S Cl4B 108(2) . . ?
Cl3A C4S Cl4A 2(3) . . ?
Cl4B C4S Cl4A 108.4(9) . . ?
Cl3A C4S C3S 53.7(17) . . ?
Cl4B C4S C3S 54.9(9) . . ?
Cl4A C4S C3S 54.2(9) . . ?
Cl3A Cl4A C4S 2(3) . . ?
Cl3A Cl4A C3S 73.5(14) . . ?
C4S Cl4A C3S 73.9(10) . . ?
Cl3A Cl4A Cl3B 119(2) . . ?
C4S Cl4A Cl3B 118.2(16) . . ?
C3S Cl4A Cl3B 50.2(8) . . ?
C4S Cl4B C3S 73.6(10) . . ?
C4S Cl4B Cl3A 20.7(8) . . ?
C3S Cl4B Cl3A 53.3(6) . . ?
C4S Cl4B O4S 130.9(14) . . ?
C3S Cl4B O4S 153.4(15) . . ?
Cl3A Cl4B O4S 151.7(13) . . ?
C2S O3S Cl2A 87.4(15) . . ?
Cl2A O4S Cl4B 143.9(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
Pt1 P2 2.270(2) . ?
Pt1 P1 2.295(2) . ?
Pt1 Se1 2.4625(9) . ?
Pt1 Se2 2.4719(10) . ?
Pt1 Pt3 3.1369(7) . ?
Pt2 P4 2.277(2) . ?
Pt2 P3 2.292(2) . ?
Pt2 Se2 2.4607(10) . ?
Pt2 Se1 2.4744(9) . ?
Pt2 Pt3 3.1581(7) . ?
Pt3 C6 2.169(10) . ?
Pt3 C5 2.173(10) . ?
Pt3 C1 2.178(10) . ?
Pt3 C2 2.195(9) . ?
Pt3 Se1 2.4283(10) . ?
Pt3 Se2 2.4305(11) . ?
P1 C1A 1.789(9) . ?
P1 C1C 1.818(9) . ?
P1 C1B 1.818(10) . ?
P2 C1E 1.785(9) . ?
P2 C1D 1.823(9) . ?
P2 C1F 1.843(9) . ?
P3 C1G 1.805(10) . ?
P3 C1I 1.828(9) . ?
P3 C1H 1.830(9) . ?
P4 C1L 1.811(10) . ?
P4 C1J 1.827(9) . ?
P4 C1K 1.828(9) . ?
C1 C2 1.362(14) . ?
C1 C8 1.483(15) . ?
C2 C3 1.470(14) . ?
C3 C4 1.473(16) . ?
C4 C5 1.514(15) . ?
C5 C6 1.383(15) . ?
C6 C7 1.525(17) . ?
C7 C8 1.470(17) . ?
C1A C6A 1.390(12) . ?
C1A C2A 1.402(13) . ?
C2A C3A 1.352(14) . ?
C3A C4A 1.380(16) . ?
C4A C5A 1.413(15) . ?
C5A C6A 1.383(13) . ?
C1B C2B 1.360(13) . ?
C1B C6B 1.384(12) . ?
C2B C3B 1.405(14) . ?
C3B C4B 1.328(14) . ?
C4B C5B 1.364(14) . ?
C5B C6B 1.389(13) . ?
C1C C6C 1.369(13) . ?
C1C C2C 1.422(13) . ?
C2C C3C 1.410(14) . ?
C3C C4C 1.367(16) . ?
C4C C5C 1.364(17) . ?
C5C C6C 1.395(15) . ?
C1D C2D 1.357(13) . ?
C1D C6D 1.382(12) . ?
C2D C3D 1.399(14) . ?
C3D C4D 1.391(16) . ?
C4D C5D 1.317(16) . ?
C5D C6D 1.394(15) . ?
C1E C2E 1.372(13) . ?
C1E C6E 1.410(12) . ?
C2E C3E 1.382(14) . ?
C3E C4E 1.384(16) . ?
C4E C5E 1.346(16) . ?
C5E C6E 1.344(14) . ?
C1F C2F 1.356(12) . ?
C1F C6F 1.375(12) . ?
C2F C3F 1.385(14) . ?
C3F C4F 1.363(16) . ?
C4F C5F 1.389(15) . ?
C5F C6F 1.362(13) . ?
C1G C6G 1.394(12) . ?
C1G C2G 1.419(12) . ?
C2G C3G 1.348(12) . ?
C3G C4G 1.409(14) . ?
C4G C5G 1.392(15) . ?
C5G C6G 1.351(14) . ?
C1H C2H 1.372(13) . ?
C1H C6H 1.372(13) . ?
C2H C3H 1.428(16) . ?
C3H C4H 1.336(18) . ?
C4H C5H 1.375(17) . ?
C5H C6H 1.364(14) . ?
C1I C2I 1.381(13) . ?
C1I C6I 1.392(13) . ?
C2I C3I 1.383(14) . ?
C3I C4I 1.362(15) . ?
C4I C5I 1.348(15) . ?
C5I C6I 1.381(13) . ?
C1J C6J 1.374(13) . ?
C1J C2J 1.380(12) . ?
C2J C3J 1.370(14) . ?
C3J C4J 1.352(15) . ?
C4J C5J 1.371(15) . ?
C5J C6J 1.366(13) . ?
C1K C6K 1.367(13) . ?
C1K C2K 1.384(13) . ?
C2K C3K 1.402(14) . ?
C3K C4K 1.365(16) . ?
C4K C5K 1.353(17) . ?
C5K C6K 1.424(15) . ?
C1L C6L 1.372(13) . ?
C1L C2L 1.392(13) . ?
C2L C3L 1.314(14) . ?
C3L C4L 1.413(16) . ?
C4L C5L 1.347(15) . ?
C5L C6L 1.347(14) . ?
P5 F4 1.525(6) . ?
P5 F3 1.552(6) . ?
P5 F5 1.567(6) . ?
P5 F6 1.569(6) . ?
P5 F1 1.587(7) . ?
P5 F2 1.602(7) . ?
P6 F10 1.560(6) . ?
P6 F11 1.571(6) . ?
P6 F9 1.575(5) . ?
P6 F7 1.579(5) . ?
P6 F8 1.582(6) . ?
P6 F12 1.586(5) . ?
C1S Cl1C 1.573(8) . ?
C1S Cl1D 1.611(9) . ?
C1S Cl1B 1.658(9) . ?
C1S Cl1A 1.680(9) . ?
Cl1A Cl1C 0.757(13) . ?
C2S O3S 1.15(3) . ?
C2S Cl2B 1.588(10) . ?
C2S Cl2A 1.615(10) . ?
Cl2A O4S 0.892(16) . ?
Cl2A O3S 1.185(17) . ?
Cl2B O7S 0.57(2) . ?
C3S Cl3A 1.631(10) . ?
C3S Cl3B 1.632(9) . ?
C3S Cl4A 1.65(2) . ?
C3S Cl4B 1.66(2) . ?
C3S C4S 1.95(2) . ?
Cl3A C4S 0.72(2) . ?
Cl3A Cl4A 0.879(19) . ?
Cl3A Cl4B 1.936(19) . ?
Cl3B Cl4A 2.09(2) . ?
C4S Cl4B 1.594(10) . ?
C4S Cl4A 1.597(10) . ?
Cl4B O4S 2.12(2) . ?
O1S O2S 1.00(2) . ?
O5S O6S 1.37(2) . ?
