#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:16:16 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304751 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720456.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_7720456
loop_
_publ_author_name
'Pillay, Michael N.'
'Li, Min-Chi'
'Ni, Yu-Rong'
'Yen, Wei-Jung'
'Chiu, Tzu-Hao'
'Wang, Xiaoping'
'Saillard, Jean-Yves'
'Liu, C. W.'
_publ_section_title
;
 Solving the P-O/P-OH riddle: direct synthesis and neutron diffraction
 characterization of dianionic dithiophosphonates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1637
_journal_page_last               1641
_journal_paper_doi               10.1039/d5dt02816g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C43 H37 O2 P3 Pt S2, 0.2(H2 O), C H2 Cl2'
_chemical_formula_sum            'C44 H39.4 Cl2 O2.2 P3 Pt S2'
_chemical_formula_weight         1026.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-15
_audit_creation_method
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_audit_update_record
;
2025-12-16 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.3140(10)
_cell_angle_beta                 87.4950(10)
_cell_angle_gamma                76.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   11.16470(10)
_cell_length_b                   13.20840(10)
_cell_length_c                   14.5162(2)
_cell_measurement_reflns_used    49756
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      77.0110
_cell_measurement_theta_min      3.1010
_cell_volume                     2032.11(4)
_computing_data_collection
'CrysAlisPro system (CCD 44.116a 64-bit (release 30-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.120a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78921
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.773
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    10.050
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.129a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+4.5885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8188
_reflns_number_total             8349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02816g2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C44 H39.40 Cl2 O2.20 P3 Pt S2'
_cod_database_code               7720456
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H1M = O3-H2M
 0.82 with sigma of 0.01
 H1M-H2M
 -1.4 with sigma of 0.05
3. Others
 Fixed Sof: O3(0.2) H1M(0.2) H2M(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.57121(2) 0.63364(2) 0.73044(2) 0.01647(6) Uani 1 1 d . . . . .
S1 S 0.37650(7) 0.61710(6) 0.68913(6) 0.02127(16) Uani 1 1 d . . . . .
S2 S 0.46583(8) 0.81414(6) 0.71802(6) 0.02137(16) Uani 1 1 d . . . . .
P1 P 0.31759(8) 0.78108(6) 0.66105(6) 0.02022(16) Uani 1 1 d . . . . .
P2 P 0.64687(7) 0.45525(6) 0.74641(5) 0.01759(16) Uani 1 1 d . . . . .
P3 P 0.74864(8) 0.67979(6) 0.76050(6) 0.02043(17) Uani 1 1 d . . . . .
O1 O 0.1932(2) 0.82231(19) 0.69794(18) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.3079(3) 0.9206(2) 0.24197(18) 0.0383(6) Uani 1 1 d . . . . .
O3 O 1.0944(12) 0.7125(12) 0.8484(10) 0.036(3) Uani 0.2 1 d D . P . .
H1M H 1.09(2) 0.649(6) 0.856(17) 0.054 Uiso 0.2 1 d D U P . .
H2M H 1.140(18) 0.735(15) 0.807(12) 0.054 Uiso 0.2 1 d D U P . .
C1 C 0.3194(3) 0.8286(2) 0.5347(2) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.4018(3) 0.8875(3) 0.4886(2) 0.0228(7) Uani 1 1 d . . . . .
H2 H 0.469932 0.907269 0.530383 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3994(3) 0.9217(3) 0.3907(2) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.464290 0.969138 0.355318 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3152(4) 0.8957(3) 0.3385(2) 0.0281(7) Uani 1 1 d . . . . .
C5 C 0.2292(3) 0.8400(3) 0.3835(3) 0.0292(8) Uani 1 1 d . . . . .
H5 H 0.159380 0.822758 0.341479 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2315(3) 0.8066(3) 0.4807(3) 0.0259(7) Uani 1 1 d . . . . .
H6 H 0.163712 0.762265 0.516012 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4053(5) 0.9637(3) 0.1924(3) 0.0438(10) Uani 1 1 d . . . . .
H7A H 0.392863 0.973526 0.116198 0.066 Uiso 1 1 calc R U . . .
H7B H 0.494195 0.909190 0.214651 0.066 Uiso 1 1 calc R U . . .
H7C H 0.403410 1.041401 0.208641 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7904(3) 0.7728(3) 0.6581(2) 0.0226(7) Uani 1 1 d . . . . .
C9 C 0.8930(3) 0.8177(3) 0.6581(3) 0.0295(8) Uani 1 1 d . . . . .
H9 H 0.950596 0.797764 0.722234 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9226(3) 0.8866(3) 0.5784(3) 0.0310(8) Uani 1 1 d . . . . .
H10 H 1.003539 0.920924 0.579525 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8508(3) 0.9126(3) 0.4972(3) 0.0267(7) Uani 1 1 d . . . . .
H11 H 0.873205 0.969107 0.434438 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7507(3) 0.8672(3) 0.4953(2) 0.0230(7) Uani 1 1 d . . . . .
H12 H 0.694426 0.886439 0.430581 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7213(3) 0.7972(3) 0.5754(2) 0.0216(6) Uani 1 1 d . . . . .
H13 H 0.642344 0.760660 0.573047 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8913(3) 0.5797(3) 0.7911(2) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.9900(3) 0.5669(3) 0.7288(3) 0.0285(7) Uani 1 1 d . . . . .
H15 H 0.981160 0.616097 0.656363 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0985(4) 0.4932(3) 0.7572(3) 0.0338(8) Uani 1 1 d . . . . .
H16 H 1.176845 0.485446 0.708260 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1090(4) 0.4287(3) 0.8478(3) 0.0377(9) Uani 1 1 d . . . . .
H17 H 1.195726 0.369995 0.870588 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0105(4) 0.4383(3) 0.9091(3) 0.0372(9) Uani 1 1 d . . . . .
H18 H 1.017766 0.385398 0.979864 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9023(4) 0.5145(3) 0.8816(3) 0.0304(8) Uani 1 1 d . . . . .
H19 H 0.825097 0.523509 0.931451 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7317(4) 0.7427(3) 0.8628(2) 0.0273(7) Uani 1 1 d . . . . .
C21 C 0.8273(5) 0.7819(3) 0.8909(3) 0.0400(10) Uani 1 1 d . . . . .
H21 H 0.914061 0.775927 0.850952 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8130(5) 0.8287(3) 0.9695(3) 0.0496(12) Uani 1 1 d . . . . .
H22 H 0.888144 0.860217 0.991061 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7049(6) 0.8355(3) 1.0202(3) 0.0482(12) Uani 1 1 d . . . . .
H23 H 0.693294 0.873818 1.081283 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6114(5) 0.7947(3) 0.9946(3) 0.0408(10) Uani 1 1 d . . . . .
H24 H 0.525998 0.798901 1.036103 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6246(4) 0.7480(3) 0.9164(2) 0.0317(8) Uani 1 1 d . . . . .
H25 H 0.549682 0.714945 0.896732 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6692(3) 0.3807(3) 0.8680(2) 0.0247(7) Uani 1 1 d . . . . .
C27 C 0.7090(4) 0.2692(3) 0.8877(3) 0.0316(8) Uani 1 1 d . . . . .
H27 H 0.723424 0.225767 0.829852 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7301(5) 0.2139(4) 0.9814(3) 0.0476(12) Uani 1 1 d . . . . .
H28 H 0.762441 0.126378 0.997515 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7107(5) 0.2684(4) 1.0546(3) 0.0559(14) Uani 1 1 d . . . . .
H29 H 0.731019 0.224204 1.128053 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6661(5) 0.3777(4) 1.0355(3) 0.0490(12) Uani 1 1 d . . . . .
H30 H 0.647153 0.420348 1.093800 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6452(4) 0.4338(3) 0.9419(3) 0.0336(8) Uani 1 1 d . . . . .
H31 H 0.609460 0.520942 0.926565 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5418(3) 0.3907(2) 0.6991(2) 0.0192(6) Uani 1 1 d . . . . .
C33 C 0.5414(3) 0.3868(2) 0.6038(2) 0.0206(6) Uani 1 1 d . . . . .
H33 H 0.611506 0.416332 0.556295 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4532(3) 0.3460(3) 0.5683(2) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.453061 0.343865 0.492799 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3652(3) 0.3079(3) 0.6282(3) 0.0274(7) Uani 1 1 d . . . . .
H35 H 0.294735 0.276069 0.600271 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3665(3) 0.3101(3) 0.7236(3) 0.0263(7) Uani 1 1 d . . . . .
H36 H 0.298219 0.278104 0.771579 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4529(3) 0.3523(3) 0.7586(2) 0.0244(7) Uani 1 1 d . . . . .
H37 H 0.451661 0.355571 0.833910 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7905(3) 0.4176(2) 0.6843(2) 0.0195(6) Uani 1 1 d . . . . .
C39 C 0.8925(3) 0.3400(2) 0.7240(2) 0.0231(7) Uani 1 1 d . . . . .
H39 H 0.893563 0.302359 0.799810 0.028 Uiso 1 1 calc R U . . .
C40 C 0.9931(3) 0.3099(3) 0.6678(3) 0.0276(7) Uani 1 1 d . . . . .
H40 H 1.074857 0.250264 0.700042 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9916(3) 0.3539(3) 0.5718(3) 0.0287(8) Uani 1 1 d . . . . .
H41 H 1.068921 0.325611 0.527005 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8918(3) 0.4341(3) 0.5324(3) 0.0260(7) Uani 1 1 d . . . . .
H42 H 0.890955 0.470988 0.456416 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7932(3) 0.4677(3) 0.5886(2) 0.0220(6) Uani 1 1 d . . . . .
H43 H 0.716645 0.534239 0.557859 0.026 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00442(12) 1.04595(11) 0.87590(8) 0.0560(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23111(10) 1.05157(9) 0.76927(8) 0.0442(2) Uani 1 1 d . . . . .
C44 C 0.0853(4) 1.0179(4) 0.7742(4) 0.0462(11) Uani 1 1 d . . . . .
H44A H 0.030462 1.063934 0.710344 0.055 Uiso 1 1 calc R U . . .
H44B H 0.098522 0.931789 0.774830 0.055 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt01 S2 82.25(3) . . ?
P2 Pt01 S1 90.72(3) . . ?
P2 Pt01 S2 172.25(3) . . ?
P2 Pt01 P3 98.59(3) . . ?
P3 Pt01 S1 170.33(3) . . ?
P3 Pt01 S2 88.59(3) . . ?
P1 S1 Pt01 89.28(4) . . ?
P1 S2 Pt01 88.87(4) . . ?
S2 P1 S1 97.87(5) . . ?
O1 P1 S1 115.23(11) . . ?
O1 P1 S2 117.38(11) . . ?
O1 P1 C1 109.55(15) . . ?
C1 P1 S1 107.68(11) . . ?
C1 P1 S2 108.25(11) . . ?
C26 P2 Pt01 114.51(12) . . ?
C26 P2 C32 102.58(16) . . ?
C26 P2 C38 107.14(15) . . ?
C32 P2 Pt01 112.61(10) . . ?
C38 P2 Pt01 115.24(10) . . ?
C38 P2 C32 103.43(14) . . ?
C8 P3 Pt01 110.30(11) . . ?
C8 P3 C20 108.52(16) . . ?
C14 P3 Pt01 121.32(11) . . ?
C14 P3 C8 103.48(16) . . ?
C14 P3 C20 100.81(16) . . ?
C20 P3 Pt01 111.42(13) . . ?
C4 O2 C7 116.8(3) . . ?
H1M O3 H2M 116(7) . . ?
C2 C1 P1 123.5(3) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 P1 117.8(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
O2 C4 C3 124.6(4) . . ?
O2 C4 C5 115.0(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P3 122.6(3) . . ?
C13 C8 P3 119.0(3) . . ?
C13 C8 C9 118.4(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 P3 122.9(3) . . ?
C19 C14 P3 118.0(3) . . ?
C19 C14 C15 119.1(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P3 121.0(3) . . ?
C25 C20 P3 120.2(3) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 120.2(3) . . ?
C31 C26 P2 120.1(3) . . ?
C31 C26 C27 119.7(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.5(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P2 121.8(2) . . ?
C33 C32 C37 119.1(3) . . ?
C37 C32 P2 118.9(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 124.5(2) . . ?
C39 C38 C43 119.1(3) . . ?
C43 C38 P2 116.3(2) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
Cl1 C44 Cl2 110.9(2) . . ?
Cl1 C44 H44A 109.5 . . ?
Cl1 C44 H44B 109.5 . . ?
Cl2 C44 H44A 109.5 . . ?
Cl2 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
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
Pt01 S1 2.3503(8) . ?
Pt01 S2 2.3743(8) . ?
Pt01 P2 2.2757(8) . ?
Pt01 P3 2.2880(8) . ?
S1 P1 2.0661(11) . ?
S2 P1 2.0556(12) . ?
P1 O1 1.492(2) . ?
P1 C1 1.805(3) . ?
P2 C26 1.819(3) . ?
P2 C32 1.834(3) . ?
P2 C38 1.826(3) . ?
P3 C8 1.827(3) . ?
P3 C14 1.821(4) . ?
P3 C20 1.838(3) . ?
O2 C4 1.369(4) . ?
O2 C7 1.436(5) . ?
O3 H1M 0.820(10) . ?
O3 H2M 0.820(10) . ?
C1 C2 1.395(5) . ?
C1 C6 1.400(5) . ?
C2 H2 1.1030 . ?
C2 C3 1.392(5) . ?
C3 H3 1.1030 . ?
C3 C4 1.379(5) . ?
C4 C5 1.396(5) . ?
C5 H5 1.1030 . ?
C5 C6 1.383(5) . ?
C6 H6 1.1030 . ?
C7 H7A 1.0970 . ?
C7 H7B 1.0970 . ?
C7 H7C 1.0970 . ?
C8 C9 1.405(5) . ?
C8 C13 1.392(5) . ?
C9 H9 1.1030 . ?
C9 C10 1.385(5) . ?
C10 H10 1.1030 . ?
C10 C11 1.389(6) . ?
C11 H11 1.1030 . ?
C11 C12 1.389(5) . ?
C12 H12 1.1030 . ?
C12 C13 1.395(5) . ?
C13 H13 1.1030 . ?
C14 C15 1.398(5) . ?
C14 C19 1.397(5) . ?
C15 H15 1.1030 . ?
C15 C16 1.382(5) . ?
C16 H16 1.1030 . ?
C16 C17 1.394(6) . ?
C17 H17 1.1030 . ?
C17 C18 1.385(6) . ?
C18 H18 1.1030 . ?
C18 C19 1.391(5) . ?
C19 H19 1.1030 . ?
C20 C21 1.400(6) . ?
C20 C25 1.394(6) . ?
C21 H21 1.1030 . ?
C21 C22 1.400(6) . ?
C22 H22 1.1030 . ?
C22 C23 1.380(8) . ?
C23 H23 1.1030 . ?
C23 C24 1.378(7) . ?
C24 H24 1.1030 . ?
C24 C25 1.393(5) . ?
C25 H25 1.1030 . ?
C26 C27 1.405(5) . ?
C26 C31 1.391(5) . ?
C27 H27 1.1030 . ?
C27 C28 1.397(5) . ?
C28 H28 1.1030 . ?
C28 C29 1.392(7) . ?
C29 H29 1.1030 . ?
C29 C30 1.384(7) . ?
C30 H30 1.1030 . ?
C30 C31 1.398(5) . ?
C31 H31 1.1030 . ?
C32 C33 1.396(4) . ?
C32 C37 1.397(4) . ?
C33 H33 1.1030 . ?
C33 C34 1.392(5) . ?
C34 H34 1.1030 . ?
C34 C35 1.391(5) . ?
C35 H35 1.1030 . ?
C35 C36 1.392(5) . ?
C36 H36 1.1030 . ?
C36 C37 1.383(5) . ?
C37 H37 1.1030 . ?
C38 C39 1.393(5) . ?
C38 C43 1.403(4) . ?
C39 H39 1.1030 . ?
C39 C40 1.394(5) . ?
C40 H40 1.1030 . ?
C40 C41 1.386(5) . ?
C41 H41 1.1030 . ?
C41 C42 1.391(5) . ?
C42 H42 1.1030 . ?
C42 C43 1.389(5) . ?
C43 H43 1.1030 . ?
Cl1 C44 1.761(5) . ?
Cl2 C44 1.779(5) . ?
C44 H44A 1.1110 . ?
C44 H44B 1.1110 . ?
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
Pt01 P2 C26 C27 176.5(3) . . . . ?
Pt01 P2 C26 C31 -2.6(4) . . . . ?
Pt01 P2 C32 C33 85.5(3) . . . . ?
Pt01 P2 C32 C37 -89.0(3) . . . . ?
Pt01 P2 C38 C39 133.0(3) . . . . ?
Pt01 P2 C38 C43 -50.5(3) . . . . ?
Pt01 P3 C8 C9 177.5(3) . . . . ?
Pt01 P3 C8 C13 -5.2(3) . . . . ?
Pt01 P3 C14 C15 106.8(3) . . . . ?
Pt01 P3 C14 C19 -74.3(3) . . . . ?
Pt01 P3 C20 C21 -176.9(3) . . . . ?
Pt01 P3 C20 C25 5.9(3) . . . . ?
S1 P1 C1 C2 -111.1(3) . . . . ?
S1 P1 C1 C6 70.2(3) . . . . ?
S2 P1 C1 C2 -6.3(3) . . . . ?
S2 P1 C1 C6 175.0(2) . . . . ?
P1 C1 C2 C3 179.7(3) . . . . ?
P1 C1 C6 C5 -179.4(3) . . . . ?
P2 C26 C27 C28 177.5(3) . . . . ?
P2 C26 C31 C30 -177.8(4) . . . . ?
P2 C32 C33 C34 -174.1(2) . . . . ?
P2 C32 C37 C36 175.3(3) . . . . ?
P2 C38 C39 C40 173.6(3) . . . . ?
P2 C38 C43 C42 -171.3(3) . . . . ?
P3 C8 C9 C10 178.9(3) . . . . ?
P3 C8 C13 C12 -179.5(3) . . . . ?
P3 C14 C15 C16 176.8(3) . . . . ?
P3 C14 C19 C18 -178.7(3) . . . . ?
P3 C20 C21 C22 -179.4(3) . . . . ?
P3 C20 C25 C24 179.4(3) . . . . ?
O1 P1 C1 C2 122.8(3) . . . . ?
O1 P1 C1 C6 -55.9(3) . . . . ?
O2 C4 C5 C6 177.1(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
C2 C3 C4 O2 -176.9(3) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C3 C4 C5 C6 -2.8(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C7 O2 C4 C3 8.8(5) . . . . ?
C7 O2 C4 C5 -171.1(3) . . . . ?
C8 P3 C14 C15 -17.5(3) . . . . ?
C8 P3 C14 C19 161.4(3) . . . . ?
C8 P3 C20 C21 -55.2(3) . . . . ?
C8 P3 C20 C25 127.5(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C8 C13 C12 -2.1(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 C8 0.8(5) . . . . ?
C13 C8 C9 C10 1.7(5) . . . . ?
C14 P3 C8 C9 -51.3(3) . . . . ?
C14 P3 C8 C13 126.0(3) . . . . ?
C14 P3 C20 C21 53.1(3) . . . . ?
C14 P3 C20 C25 -124.2(3) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C17 C18 C19 C14 1.8(6) . . . . ?
C19 C14 C15 C16 -2.1(5) . . . . ?
C20 P3 C8 C9 55.2(3) . . . . ?
C20 P3 C8 C13 -127.6(3) . . . . ?
C20 P3 C14 C15 -129.7(3) . . . . ?
C20 P3 C14 C19 49.2(3) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C20 C25 C24 2.1(5) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C25 C20 C21 C22 -2.1(6) . . . . ?
C26 P2 C32 C33 -150.9(3) . . . . ?
C26 P2 C32 C37 34.6(3) . . . . ?
C26 P2 C38 C39 4.3(3) . . . . ?
C26 P2 C38 C43 -179.3(2) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C26 C31 C30 3.1(6) . . . . ?
C27 C28 C29 C30 2.3(8) . . . . ?
C28 C29 C30 C31 -2.5(8) . . . . ?
C29 C30 C31 C26 -0.2(7) . . . . ?
C31 C26 C27 C28 -3.4(6) . . . . ?
C32 P2 C26 C27 54.2(3) . . . . ?
C32 P2 C26 C31 -124.9(3) . . . . ?
C32 P2 C38 C39 -103.7(3) . . . . ?
C32 P2 C38 C43 72.8(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C32 C37 C36 0.6(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C35 C36 C37 C32 -1.6(5) . . . . ?
C37 C32 C33 C34 0.5(5) . . . . ?
C38 P2 C26 C27 -54.4(3) . . . . ?
C38 P2 C26 C31 126.6(3) . . . . ?
C38 P2 C32 C33 -39.5(3) . . . . ?
C38 P2 C32 C37 145.9(3) . . . . ?
C38 C39 C40 C41 -2.0(5) . . . . ?
C39 C38 C43 C42 5.4(5) . . . . ?
C39 C40 C41 C42 4.2(5) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C41 C42 C43 C38 -3.3(5) . . . . ?
C43 C38 C39 C40 -2.7(5) . . . . ?
