#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:38:47 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705014.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_7705014
loop_
_publ_author_name
'Mews, N. M.'
'Reimann, M.'
'Hörner, G'
'Kaupp, M.'
'Schubert, H.'
'Berkefeld, A.'
_publ_section_title
;
 A four-parameter system for rationalising the electronic properties of
 transition metal-radical ligand complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9735
_journal_page_last               9742
_journal_paper_doi               10.1039/d0dt02237c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C52 H59 P Pt S2'
_chemical_formula_weight         974.17
_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   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.179(2)
_cell_angle_beta                 94.527(2)
_cell_angle_gamma                99.208(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4924(3)
_cell_length_b                   13.2351(4)
_cell_length_c                   15.9600(5)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.68
_cell_volume                     2281.76(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43232
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.389
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.251
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         12944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+1.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10843
_reflns_number_total             12944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02237c3.cif
_cod_data_source_block           shelx_CCDC7
_cod_database_code               7705014
_shelx_shelxl_version_number     2018/1
_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_min   0.565
_shelx_estimated_absorpt_t_max   0.830
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
Pt1 Pt 0.17641(2) 0.12676(2) 0.48150(2) 0.01713(3) Uani 1 1 d . . . . .
S1 S 0.19864(7) 0.27221(6) 0.60905(4) 0.02826(16) Uani 1 1 d . . . . .
S2 S 0.12902(6) 0.00419(5) 0.33721(4) 0.01922(13) Uani 1 1 d . . . . .
P1 P 0.19960(6) 0.24132(5) 0.40158(4) 0.01671(13) Uani 1 1 d . . . . .
C1 C 0.1573(2) -0.0449(2) 0.50343(16) 0.0198(5) Uani 1 1 d . . . . .
H44 H 0.083080 -0.074116 0.467211 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1625(2) 0.0306(2) 0.58477(16) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.092419 0.054126 0.603547 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2736(2) 0.0728(2) 0.63999(16) 0.0207(6) Uani 1 1 d . . . . .
C4 C 0.2724(3) 0.1600(2) 0.72082(16) 0.0234(6) Uani 1 1 d . . . . .
C5 C 0.3119(3) 0.1480(2) 0.80176(17) 0.0269(6) Uani 1 1 d . . . . .
H21 H 0.343167 0.086265 0.803509 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3062(3) 0.2250(2) 0.87947(17) 0.0282(7) Uani 1 1 d . . . . .
C7 C 0.3520(3) 0.2160(3) 0.96991(18) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.3920(5) 0.1103(4) 0.9633(2) 0.0749(15) Uani 1 1 d . . . . .
H2 H 0.419643 0.108013 1.022297 0.112 Uiso 1 1 calc R U . . .
H4 H 0.457084 0.103905 0.927102 0.112 Uiso 1 1 calc R U . . .
H3 H 0.325228 0.050855 0.936182 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4593(4) 0.3062(4) 1.0116(2) 0.0626(13) Uani 1 1 d . . . . .
H7 H 0.488608 0.301507 1.069445 0.094 Uiso 1 1 calc R U . . .
H5 H 0.435481 0.375634 1.018296 0.094 Uiso 1 1 calc R U . . .
H6 H 0.522358 0.299235 0.973640 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2560(3) 0.2264(4) 1.0301(2) 0.0578(12) Uani 1 1 d . . . . .
H8 H 0.187438 0.168282 1.004256 0.087 Uiso 1 1 calc R U . . .
H9 H 0.231472 0.295541 1.037188 0.087 Uiso 1 1 calc R U . . .
H10 H 0.287138 0.221975 1.087656 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2583(3) 0.3126(2) 0.87209(17) 0.0288(7) Uani 1 1 d . . . . .
H11 H 0.253140 0.365607 0.925134 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2173(3) 0.3293(2) 0.79329(17) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.2275(2) 0.2499(2) 0.71372(16) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.1653(3) 0.4307(3) 0.79635(19) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.0385(3) 0.4005(3) 0.7462(2) 0.0453(9) Uani 1 1 d . . . . .
H12 H 0.006994 0.465838 0.749149 0.068 Uiso 1 1 calc R U . . .
H14 H -0.012758 0.355119 0.772970 0.068 Uiso 1 1 calc R U . . .
H13 H 0.040567 0.361439 0.684526 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2455(3) 0.5066(3) 0.7586(2) 0.0406(8) Uani 1 1 d . . . . .
H17 H 0.210726 0.570216 0.761182 0.061 Uiso 1 1 calc R U . . .
H16 H 0.252540 0.469873 0.697303 0.061 Uiso 1 1 calc R U . . .
H15 H 0.324485 0.528377 0.793212 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1545(4) 0.4956(3) 0.8909(2) 0.0553(11) Uani 1 1 d . . . . .
H20 H 0.233766 0.520987 0.924951 0.083 Uiso 1 1 calc R U . . .
H19 H 0.104990 0.449946 0.918447 0.083 Uiso 1 1 calc R U . . .
H18 H 0.117893 0.557137 0.889346 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3716(2) 0.0315(2) 0.61525(16) 0.0230(6) Uani 1 1 d . . . . .
H43 H 0.444189 0.054811 0.653899 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3656(2) -0.0455(2) 0.53255(17) 0.0222(6) Uani 1 1 d . . . . .
H22 H 0.433915 -0.074759 0.516964 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2624(2) -0.0787(2) 0.47421(16) 0.0193(5) Uani 1 1 d . . . . .
C21 C 0.2599(2) -0.1401(2) 0.38090(16) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.2056(2) -0.1056(2) 0.31378(16) 0.0185(5) Uani 1 1 d . . . . .
C23 C 0.2117(2) -0.1623(2) 0.22448(17) 0.0220(6) Uani 1 1 d . . . . .
C24 C 0.1628(3) -0.1309(2) 0.14374(17) 0.0301(7) Uani 1 1 d . . . . .
C25 C 0.0293(3) -0.1319(3) 0.1398(2) 0.0424(8) Uani 1 1 d . . . . .
H23 H 0.013945 -0.077850 0.191655 0.064 Uiso 1 1 calc R U . . .
H24 H -0.012560 -0.202869 0.138926 0.064 Uiso 1 1 calc R U . . .
H25 H 0.000853 -0.115639 0.086430 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2308(3) -0.0207(3) 0.14487(19) 0.0380(8) Uani 1 1 d . . . . .
H27 H 0.315219 -0.023303 0.142445 0.057 Uiso 1 1 calc R U . . .
H26 H 0.221788 0.033168 0.199037 0.057 Uiso 1 1 calc R U . . .
H28 H 0.198708 -0.001568 0.093841 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1812(4) -0.2100(3) 0.05659(19) 0.0522(11) Uani 1 1 d . . . . .
H29 H 0.152332 -0.186470 0.007068 0.078 Uiso 1 1 calc R U . . .
H30 H 0.136986 -0.281688 0.051275 0.078 Uiso 1 1 calc R U . . .
H31 H 0.266041 -0.212003 0.056080 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2656(3) -0.2514(2) 0.20964(17) 0.0246(6) Uani 1 1 d . . . . .
H42 H 0.267140 -0.290904 0.150223 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3178(2) -0.2873(2) 0.27529(17) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.3151(2) -0.2283(2) 0.36130(17) 0.0225(6) Uani 1 1 d . . . . .
H32 H 0.351854 -0.248440 0.407991 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3687(3) -0.3897(2) 0.25089(17) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.2642(3) -0.4854(2) 0.2189(2) 0.0333(7) Uani 1 1 d . . . . .
H34 H 0.218212 -0.489007 0.267494 0.050 Uiso 1 1 calc R U . . .
H35 H 0.294824 -0.551754 0.198292 0.050 Uiso 1 1 calc R U . . .
H33 H 0.212887 -0.476346 0.170501 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4457(3) -0.3908(3) 0.1768(2) 0.0386(8) Uani 1 1 d . . . . .
H37 H 0.396637 -0.389720 0.124044 0.058 Uiso 1 1 calc R U . . .
H36 H 0.479985 -0.455808 0.163580 0.058 Uiso 1 1 calc R U . . .
H38 H 0.509788 -0.327593 0.195200 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4462(3) -0.4006(2) 0.32939(19) 0.0331(7) Uani 1 1 d . . . . .
H39 H 0.507094 -0.335494 0.353862 0.050 Uiso 1 1 calc R U . . .
H40 H 0.484663 -0.462530 0.309882 0.050 Uiso 1 1 calc R U . . .
H41 H 0.396424 -0.410603 0.374624 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3316(2) 0.2336(2) 0.34575(15) 0.0176(5) Uani 1 1 d . . . . .
C36 C 0.3647(2) 0.3077(2) 0.30045(16) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.320428 0.362692 0.301416 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4614(3) 0.3018(2) 0.25419(17) 0.0241(6) Uani 1 1 d . . . . .
H48 H 0.481730 0.351379 0.222165 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5282(3) 0.2247(2) 0.25435(19) 0.0287(6) Uani 1 1 d . . . . .
H47 H 0.594151 0.220283 0.222070 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4988(3) 0.1534(3) 0.3019(2) 0.0334(7) Uani 1 1 d . . . . .
H45 H 0.546305 0.101317 0.303475 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4010(2) 0.1572(2) 0.34716(18) 0.0255(6) Uani 1 1 d . . . . .
H46 H 0.381398 0.107507 0.379198 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2186(2) 0.3851(2) 0.45450(16) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.1336(3) 0.4443(2) 0.44002(19) 0.0283(6) Uani 1 1 d . . . . .
H54 H 0.060639 0.409119 0.403831 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1548(3) 0.5547(2) 0.4782(2) 0.0377(8) Uani 1 1 d . . . . .
H53 H 0.096275 0.594579 0.468057 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2602(3) 0.6063(2) 0.5306(2) 0.0383(8) Uani 1 1 d . . . . .
H52 H 0.274386 0.681797 0.556637 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3452(3) 0.5485(3) 0.54537(19) 0.0349(8) Uani 1 1 d . . . . .
H51 H 0.418113 0.584462 0.581383 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3252(3) 0.4383(2) 0.50807(17) 0.0265(6) Uani 1 1 d . . . . .
H50 H 0.384005 0.398996 0.518947 0.032 Uiso 1 1 calc R U . . .
C47 C 0.0712(2) 0.2142(2) 0.31832(17) 0.0201(5) Uani 1 1 d . . . . .
C48 C 0.0793(3) 0.2159(3) 0.23284(18) 0.0356(8) Uani 1 1 d . . . . .
H59 H 0.155118 0.230602 0.214381 0.043 Uiso 1 1 calc R U . . .
C49 C -0.0224(3) 0.1962(4) 0.1740(2) 0.0551(11) Uani 1 1 d . . . . .
H55 H -0.015965 0.197284 0.115262 0.066 Uiso 1 1 calc R U . . .
C50 C -0.1330(3) 0.1752(3) 0.1997(2) 0.0514(10) Uani 1 1 d . . . . .
H56 H -0.202659 0.162504 0.159171 0.062 Uiso 1 1 calc R U . . .
C51 C -0.1418(3) 0.1726(3) 0.2846(2) 0.0389(8) Uani 1 1 d . . . . .
H57 H -0.217912 0.157166 0.302537 0.047 Uiso 1 1 calc R U . . .
C52 C -0.0405(2) 0.1923(2) 0.34401(19) 0.0266(6) Uani 1 1 d . . . . .
H58 H -0.047311 0.190820 0.402608 0.032 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 0.0033 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'
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
P1 Pt1 S1 89.42(2) . . ?
P1 Pt1 C2 170.89(6) . . ?
S1 Pt1 C2 81.67(7) . . ?
P1 Pt1 C1 154.43(6) . . ?
S1 Pt1 C1 115.88(6) . . ?
C2 Pt1 C1 34.26(9) . . ?
P1 Pt1 S2 80.01(2) . . ?
S1 Pt1 S2 166.55(2) . . ?
C2 Pt1 S2 109.08(7) . . ?
C1 Pt1 S2 75.44(6) . . ?
C13 S1 Pt1 118.66(10) . . ?
C22 S2 Pt1 116.31(8) . . ?
C35 P1 C41 101.51(12) . . ?
C35 P1 C47 107.98(12) . . ?
C41 P1 C47 103.10(12) . . ?
C35 P1 Pt1 112.14(9) . . ?
C41 P1 Pt1 120.29(8) . . ?
C47 P1 Pt1 110.76(9) . . ?
C2 C1 C20 120.3(2) . . ?
C2 C1 Pt1 71.84(15) . . ?
C20 C1 Pt1 102.26(16) . . ?
C2 C1 H44 119.9 . . ?
C20 C1 H44 119.9 . . ?
Pt1 C1 H44 95.7 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 Pt1 73.89(14) . . ?
C3 C2 Pt1 102.32(17) . . ?
C1 C2 H1 120.1 . . ?
C3 C2 H1 120.1 . . ?
Pt1 C2 H1 93.7 . . ?
C18 C3 C2 119.2(2) . . ?
C18 C3 C4 125.0(2) . . ?
C2 C3 C4 115.8(2) . . ?
C5 C4 C13 122.4(3) . . ?
C5 C4 C3 118.7(3) . . ?
C13 C4 C3 118.8(2) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H21 119.6 . . ?
C4 C5 H21 119.6 . . ?
C5 C6 C11 116.6(3) . . ?
C5 C6 C7 122.2(3) . . ?
C11 C6 C7 121.2(3) . . ?
C10 C7 C8 108.3(3) . . ?
C10 C7 C9 109.0(3) . . ?
C8 C7 C9 107.6(3) . . ?
C10 C7 C6 110.5(3) . . ?
C8 C7 C6 112.4(3) . . ?
C9 C7 C6 108.9(3) . . ?
C7 C8 H2 109.5 . . ?
C7 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
C7 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
H4 C8 H3 109.5 . . ?
C7 C9 H7 109.5 . . ?
C7 C9 H5 109.5 . . ?
H7 C9 H5 109.5 . . ?
C7 C9 H6 109.5 . . ?
H7 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C7 C10 H8 109.5 . . ?
C7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C7 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C6 C11 C12 125.5(3) . . ?
C6 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 116.8(3) . . ?
C11 C12 C14 119.1(2) . . ?
C13 C12 C14 124.1(3) . . ?
C4 C13 C12 117.9(2) . . ?
C4 C13 S1 121.0(2) . . ?
C12 C13 S1 120.7(2) . . ?
C16 C14 C17 106.2(3) . . ?
C16 C14 C12 111.0(3) . . ?
C17 C14 C12 112.4(3) . . ?
C16 C14 C15 110.4(3) . . ?
C17 C14 C15 105.9(3) . . ?
C12 C14 C15 110.7(3) . . ?
C14 C15 H12 109.5 . . ?
C14 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
C14 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
H14 C15 H13 109.5 . . ?
C14 C16 H17 109.5 . . ?
C14 C16 H16 109.5 . . ?
H17 C16 H16 109.5 . . ?
C14 C16 H15 109.5 . . ?
H17 C16 H15 109.5 . . ?
H16 C16 H15 109.5 . . ?
C14 C17 H20 109.5 . . ?
C14 C17 H19 109.5 . . ?
H20 C17 H19 109.5 . . ?
C14 C17 H18 109.5 . . ?
H20 C17 H18 109.5 . . ?
H19 C17 H18 109.5 . . ?
C3 C18 C19 120.5(2) . . ?
C3 C18 H43 119.8 . . ?
C19 C18 H43 119.8 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H22 119.5 . . ?
C18 C19 H22 119.5 . . ?
C19 C20 C1 118.3(2) . . ?
C19 C20 C21 122.2(2) . . ?
C1 C20 C21 119.2(2) . . ?
C30 C21 C22 121.5(2) . . ?
C30 C21 C20 118.8(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 S2 122.35(19) . . ?
C23 C22 S2 119.50(19) . . ?
C28 C23 C22 117.2(2) . . ?
C28 C23 C24 118.4(2) . . ?
C22 C23 C24 124.4(2) . . ?
C25 C24 C26 110.7(3) . . ?
C25 C24 C27 106.5(3) . . ?
C26 C24 C27 105.9(3) . . ?
C25 C24 C23 111.8(3) . . ?
C26 C24 C23 110.3(2) . . ?
C27 C24 C23 111.4(2) . . ?
C24 C25 H23 109.5 . . ?
C24 C25 H24 109.5 . . ?
H23 C25 H24 109.5 . . ?
C24 C25 H25 109.5 . . ?
H23 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C24 C26 H27 109.5 . . ?
C24 C26 H26 109.5 . . ?
H27 C26 H26 109.5 . . ?
C24 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
H26 C26 H28 109.5 . . ?
C24 C27 H29 109.5 . . ?
C24 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C24 C27 H31 109.5 . . ?
H29 C27 H31 109.5 . . ?
H30 C27 H31 109.5 . . ?
C23 C28 C29 125.1(2) . . ?
C23 C28 H42 117.4 . . ?
C29 C28 H42 117.4 . . ?
C30 C29 C28 116.4(3) . . ?
C30 C29 C31 123.2(2) . . ?
C28 C29 C31 120.3(2) . . ?
C29 C30 C21 121.5(2) . . ?
C29 C30 H32 119.3 . . ?
C21 C30 H32 119.3 . . ?
C29 C31 C33 110.7(2) . . ?
C29 C31 C34 111.6(2) . . ?
C33 C31 C34 107.8(3) . . ?
C29 C31 C32 108.1(2) . . ?
C33 C31 C32 108.8(2) . . ?
C34 C31 C32 109.8(2) . . ?
C31 C32 H34 109.5 . . ?
C31 C32 H35 109.5 . . ?
H34 C32 H35 109.5 . . ?
C31 C32 H33 109.5 . . ?
H34 C32 H33 109.5 . . ?
H35 C32 H33 109.5 . . ?
C31 C33 H37 109.5 . . ?
C31 C33 H36 109.5 . . ?
H37 C33 H36 109.5 . . ?
C31 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
H36 C33 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C31 C34 H41 109.5 . . ?
H39 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
C40 C35 C36 118.8(2) . . ?
C40 C35 P1 122.4(2) . . ?
C36 C35 P1 118.8(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H49 119.7 . . ?
C35 C36 H49 119.7 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H48 119.9 . . ?
C36 C37 H48 119.9 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H47 120.2 . . ?
C39 C38 H47 120.2 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H45 119.6 . . ?
C38 C39 H45 119.6 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H46 120.0 . . ?
C35 C40 H46 120.0 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P1 122.5(2) . . ?
C46 C41 P1 118.5(2) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H54 119.8 . . ?
C41 C42 H54 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H53 119.9 . . ?
C42 C43 H53 119.9 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H52 120.0 . . ?
C45 C44 H52 120.0 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H51 119.7 . . ?
C46 C45 H51 119.7 . . ?
C45 C46 C41 120.0(3) . . ?
C45 C46 H50 120.0 . . ?
C41 C46 H50 120.0 . . ?
C48 C47 C52 119.0(3) . . ?
C48 C47 P1 123.8(2) . . ?
C52 C47 P1 117.2(2) . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H59 119.8 . . ?
C49 C48 H59 119.8 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H55 119.7 . . ?
C48 C49 H55 119.7 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 H56 120.3 . . ?
C49 C50 H56 120.3 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H57 119.8 . . ?
C52 C51 H57 119.8 . . ?
C51 C52 C47 120.3(3) . . ?
C51 C52 H58 119.9 . . ?
C47 C52 H58 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2358(7) . ?
Pt1 S1 2.3434(7) . ?
Pt1 C2 2.347(2) . ?
Pt1 C1 2.373(3) . ?
Pt1 S2 2.3810(6) . ?
S1 C13 1.790(3) . ?
S2 C22 1.784(3) . ?
P1 C35 1.822(3) . ?
P1 C41 1.824(3) . ?
P1 C47 1.824(3) . ?
C1 C2 1.390(4) . ?
C1 C20 1.423(4) . ?
C1 H44 0.9500 . ?
C2 C3 1.427(4) . ?
C2 H1 0.9500 . ?
C3 C18 1.367(4) . ?
C3 C4 1.475(4) . ?
C4 C5 1.395(4) . ?
C4 C13 1.400(4) . ?
C5 C6 1.382(4) . ?
C5 H21 0.9500 . ?
C6 C11 1.390(4) . ?
C6 C7 1.540(4) . ?
C7 C10 1.516(5) . ?
C7 C8 1.521(5) . ?
C7 C9 1.531(5) . ?
C8 H2 0.9800 . ?
C8 H4 0.9800 . ?
C8 H3 0.9800 . ?
C9 H7 0.9800 . ?
C9 H5 0.9800 . ?
C9 H6 0.9800 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.432(4) . ?
C12 C14 1.544(4) . ?
C14 C16 1.533(4) . ?
C14 C17 1.540(4) . ?
C14 C15 1.542(5) . ?
C15 H12 0.9800 . ?
C15 H14 0.9800 . ?
C15 H13 0.9800 . ?
C16 H17 0.9800 . ?
C16 H16 0.9800 . ?
C16 H15 0.9800 . ?
C17 H20 0.9800 . ?
C17 H19 0.9800 . ?
C17 H18 0.9800 . ?
C18 C19 1.414(4) . ?
C18 H43 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H22 0.9500 . ?
C20 C21 1.480(3) . ?
C21 C30 1.388(4) . ?
C21 C22 1.415(3) . ?
C22 C23 1.427(4) . ?
C23 C28 1.389(4) . ?
C23 C24 1.552(4) . ?
C24 C25 1.529(5) . ?
C24 C26 1.535(4) . ?
C24 C27 1.543(4) . ?
C25 H23 0.9800 . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 H27 0.9800 . ?
C26 H26 0.9800 . ?
C26 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
C27 H31 0.9800 . ?
C28 C29 1.398(4) . ?
C28 H42 0.9500 . ?
C29 C30 1.383(4) . ?
C29 C31 1.524(4) . ?
C30 H32 0.9500 . ?
C31 C33 1.531(4) . ?
C31 C34 1.533(4) . ?
C31 C32 1.537(4) . ?
C32 H34 0.9800 . ?
C32 H35 0.9800 . ?
C32 H33 0.9800 . ?
C33 H37 0.9800 . ?
C33 H36 0.9800 . ?
C33 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C34 H41 0.9800 . ?
C35 C40 1.389(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.383(4) . ?
C36 H49 0.9500 . ?
C37 C38 1.372(4) . ?
C37 H48 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H47 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H45 0.9500 . ?
C40 H46 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.397(4) . ?
C42 C43 1.390(4) . ?
C42 H54 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H53 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H52 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H51 0.9500 . ?
C46 H50 0.9500 . ?
C47 C48 1.381(4) . ?
C47 C52 1.390(4) . ?
C48 C49 1.382(4) . ?
C48 H59 0.9500 . ?
C49 C50 1.376(5) . ?
C49 H55 0.9500 . ?
C50 C51 1.377(5) . ?
C50 H56 0.9500 . ?
C51 C52 1.383(4) . ?
C51 H57 0.9500 . ?
C52 H58 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
C40 H46 S2 0.95 2.94 3.408(3) 111.7 . yes
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
C20 C1 C2 C3 -1.3(4) . . . . ?
Pt1 C1 C2 C3 -95.2(2) . . . . ?
C20 C1 C2 Pt1 93.9(2) . . . . ?
C1 C2 C3 C18 -5.4(4) . . . . ?
Pt1 C2 C3 C18 -83.8(3) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
Pt1 C2 C3 C4 95.8(2) . . . . ?
C18 C3 C4 C5 -56.3(4) . . . . ?
C2 C3 C4 C5 124.1(3) . . . . ?
C18 C3 C4 C13 126.1(3) . . . . ?
C2 C3 C4 C13 -53.5(3) . . . . ?
C13 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 C11 0.7(4) . . . . ?
C4 C5 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C10 -126.4(3) . . . . ?
C11 C6 C7 C10 54.6(4) . . . . ?
C5 C6 C7 C8 -5.3(5) . . . . ?
C11 C6 C7 C8 175.8(3) . . . . ?
C5 C6 C7 C9 113.9(4) . . . . ?
C11 C6 C7 C9 -65.1(4) . . . . ?
C5 C6 C11 C12 -0.7(5) . . . . ?
C7 C6 C11 C12 178.3(3) . . . . ?
C6 C11 C12 C13 -1.1(4) . . . . ?
C6 C11 C12 C14 179.4(3) . . . . ?
C5 C4 C13 C12 -3.0(4) . . . . ?
C3 C4 C13 C12 174.6(2) . . . . ?
C5 C4 C13 S1 170.5(2) . . . . ?
C3 C4 C13 S1 -12.0(4) . . . . ?
C11 C12 C13 C4 2.8(4) . . . . ?
C14 C12 C13 C4 -177.7(3) . . . . ?
C11 C12 C13 S1 -170.7(2) . . . . ?
C14 C12 C13 S1 8.8(4) . . . . ?
Pt1 S1 C13 C4 19.8(3) . . . . ?
Pt1 S1 C13 C12 -166.89(19) . . . . ?
C11 C12 C14 C16 112.7(3) . . . . ?
C13 C12 C14 C16 -66.7(4) . . . . ?
C11 C12 C14 C17 -6.1(4) . . . . ?
C13 C12 C14 C17 174.5(3) . . . . ?
C11 C12 C14 C15 -124.4(3) . . . . ?
C13 C12 C14 C15 56.2(4) . . . . ?
C2 C3 C18 C19 5.3(4) . . . . ?
C4 C3 C18 C19 -174.3(3) . . . . ?
C3 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C1 -8.4(4) . . . . ?
C18 C19 C20 C21 166.3(2) . . . . ?
C2 C1 C20 C19 8.2(4) . . . . ?
Pt1 C1 C20 C19 84.1(2) . . . . ?
C2 C1 C20 C21 -166.7(2) . . . . ?
Pt1 C1 C20 C21 -90.8(2) . . . . ?
C19 C20 C21 C30 48.4(4) . . . . ?
C1 C20 C21 C30 -136.9(3) . . . . ?
C19 C20 C21 C22 -129.2(3) . . . . ?
C1 C20 C21 C22 45.5(3) . . . . ?
C30 C21 C22 C23 -1.6(4) . . . . ?
C20 C21 C22 C23 175.9(2) . . . . ?
C30 C21 C22 S2 177.5(2) . . . . ?
C20 C21 C22 S2 -5.1(4) . . . . ?
Pt1 S2 C22 C21 20.4(3) . . . . ?
Pt1 S2 C22 C23 -160.52(18) . . . . ?
C21 C22 C23 C28 3.2(4) . . . . ?
S2 C22 C23 C28 -175.9(2) . . . . ?
C21 C22 C23 C24 -176.6(3) . . . . ?
S2 C22 C23 C24 4.3(4) . . . . ?
C28 C23 C24 C25 120.5(3) . . . . ?
C22 C23 C24 C25 -59.8(4) . . . . ?
C28 C23 C24 C26 -115.9(3) . . . . ?
C22 C23 C24 C26 63.8(4) . . . . ?
C28 C23 C24 C27 1.4(4) . . . . ?
C22 C23 C24 C27 -178.9(3) . . . . ?
C22 C23 C28 C29 -2.3(4) . . . . ?
C24 C23 C28 C29 177.4(3) . . . . ?
C23 C28 C29 C30 -0.3(4) . . . . ?
C23 C28 C29 C31 176.8(3) . . . . ?
C28 C29 C30 C21 2.1(4) . . . . ?
C31 C29 C30 C21 -175.0(3) . . . . ?
C22 C21 C30 C29 -1.1(4) . . . . ?
C20 C21 C30 C29 -178.6(2) . . . . ?
C30 C29 C31 C33 -136.4(3) . . . . ?
C28 C29 C31 C33 46.7(4) . . . . ?
C30 C29 C31 C34 -16.3(4) . . . . ?
C28 C29 C31 C34 166.8(3) . . . . ?
C30 C29 C31 C32 104.5(3) . . . . ?
C28 C29 C31 C32 -72.4(3) . . . . ?
C41 P1 C35 C40 135.6(2) . . . . ?
C47 P1 C35 C40 -116.4(2) . . . . ?
Pt1 P1 C35 C40 5.9(2) . . . . ?
C41 P1 C35 C36 -43.9(2) . . . . ?
C47 P1 C35 C36 64.1(2) . . . . ?
Pt1 P1 C35 C36 -173.61(17) . . . . ?
C40 C35 C36 C37 3.2(4) . . . . ?
P1 C35 C36 C37 -177.29(19) . . . . ?
C35 C36 C37 C38 -1.9(4) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C36 C35 C40 C39 -2.0(4) . . . . ?
P1 C35 C40 C39 178.5(2) . . . . ?
C35 P1 C41 C42 123.1(2) . . . . ?
C47 P1 C41 C42 11.4(3) . . . . ?
Pt1 P1 C41 C42 -112.5(2) . . . . ?
C35 P1 C41 C46 -53.6(2) . . . . ?
C47 P1 C41 C46 -165.4(2) . . . . ?
Pt1 P1 C41 C46 70.7(2) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
P1 C41 C42 C43 -176.6(2) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C41 0.5(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
P1 C41 C46 C45 176.4(2) . . . . ?
C35 P1 C47 C48 -15.1(3) . . . . ?
C41 P1 C47 C48 91.9(3) . . . . ?
Pt1 P1 C47 C48 -138.2(2) . . . . ?
C35 P1 C47 C52 165.9(2) . . . . ?
C41 P1 C47 C52 -87.2(2) . . . . ?
Pt1 P1 C47 C52 42.7(2) . . . . ?
C52 C47 C48 C49 0.2(5) . . . . ?
P1 C47 C48 C49 -178.9(3) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C48 C47 C52 C51 -0.1(4) . . . . ?
P1 C47 C52 C51 179.1(2) . . . . ?
