#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013348.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_7013348
loop_
_publ_author_name
'Grant, Gregory J.'
'Pool, Jaime A.'
'VanDerveer, Donald G.'
_publ_section_title
;
 Chiral effects on a fluxional ligand: chiral diphosphine platinum(ii)
 complexes with thiacrowns
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3981
_journal_paper_doi               10.1039/b306663k
_journal_year                    2003
_chemical_formula_sum            'C51 H47 F12 N O2 P4 Pt S3'
_chemical_formula_weight         1349.05
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2412(2)
_cell_length_b                   14.4595(2)
_cell_length_c                   31.6436(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5143.42(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 1K CCD'
_diffrn_measurement_method       scan
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.40
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, R.H. Blessing, Acta Cryst., 1995, A51, 33.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                7802
_reflns_number_total             9043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306663k.txt
_cod_data_source_block           grant8
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7013348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.395097(13) 0.003908(15) -0.326795(5) 0.02067(6) Uani 1 1 d . . .
S1 S -0.45655(19) -0.13111(14) -0.26715(6) 0.0557(6) Uani 1 1 d . . .
S4 S -0.46427(15) 0.10369(12) -0.27252(5) 0.0400(4) Uani 1 1 d . . .
S7 S -0.21070(9) 0.00088(14) -0.29080(4) 0.0349(3) Uani 1 1 d . . .
P1 P -0.29126(11) -0.05104(9) -0.38450(4) 0.0206(3) Uani 1 1 d . . .
P2 P -0.55098(11) 0.03958(8) -0.36983(4) 0.0195(3) Uani 1 1 d . . .
C2 C -0.5010(7) -0.0502(6) -0.2227(2) 0.074(3) Uani 1 1 d . . .
H2A H -0.5619 -0.0800 -0.2064 0.09(2) Uiso 1 1 calc R . .
H2B H -0.4333 -0.0422 -0.2046 0.09(2) Uiso 1 1 calc R . .
C3 C -0.5437(6) 0.0404(6) -0.2347(2) 0.068(3) Uani 1 1 d . . .
H3A H -0.5480 0.0772 -0.2095 0.074(16) Uiso 1 1 calc R . .
H3B H -0.6236 0.0332 -0.2450 0.074(16) Uiso 1 1 calc R . .
C5 C -0.3335(6) 0.1357(5) -0.2437(2) 0.0478(19) Uani 1 1 d . . .
H5A H -0.3343 0.2016 -0.2400 0.039(12) Uiso 1 1 calc R . .
H5B H -0.3380 0.1082 -0.2162 0.039(12) Uiso 1 1 calc R . .
C6 C -0.2150(7) 0.1089(7) -0.2634(3) 0.087(3) Uani 1 1 d . . .
H6A H -0.1562 0.1073 -0.2414 0.13(3) Uiso 1 1 calc R . .
H6B H -0.1922 0.1568 -0.2828 0.13(3) Uiso 1 1 calc R . .
C8 C -0.2195(7) -0.0837(6) -0.2488(3) 0.077(3) Uani 1 1 d . . .
H8A H -0.1432 -0.1133 -0.2470 0.041(12) Uiso 1 1 calc R . .
H8B H -0.2306 -0.0504 -0.2228 0.041(12) Uiso 1 1 calc R . .
C9 C -0.3075(6) -0.1555(5) -0.2499(2) 0.0487(19) Uani 1 1 d . . .
H9A H -0.3130 -0.1808 -0.2220 0.061(14) Uiso 1 1 calc R . .
H9B H -0.2772 -0.2037 -0.2678 0.061(14) Uiso 1 1 calc R . .
C10 C -0.3710(4) -0.0856(3) -0.43221(15) 0.0184(11) Uani 1 1 d . . .
C11 C -0.3740(4) -0.1794(3) -0.44487(16) 0.0248(12) Uani 1 1 d . . .
H11 H -0.3275 -0.2240 -0.4296 0.008(11) Uiso 1 1 calc R . .
C12 C -0.4411(5) -0.2081(3) -0.47804(17) 0.0289(13) Uani 1 1 d . . .
H12 H -0.4398 -0.2722 -0.4860 0.057(19) Uiso 1 1 calc R . .
C13 C -0.5125(4) -0.1462(3) -0.50107(15) 0.0247(12) Uani 1 1 d . . .
C14 C -0.5907(5) -0.1745(4) -0.53349(18) 0.0379(14) Uani 1 1 d . . .
H14 H -0.5947 -0.2388 -0.5409 0.036(15) Uiso 1 1 calc R . .
C15 C -0.6602(5) -0.1133(4) -0.55428(18) 0.0364(14) Uani 1 1 d . . .
H15 H -0.7156 -0.1347 -0.5752 0.020(13) Uiso 1 1 calc R . .
C16 C -0.6512(4) -0.0181(4) -0.54527(16) 0.0364(16) Uani 1 1 d . . .
H16 H -0.6977 0.0257 -0.5610 0.021(13) Uiso 1 1 calc R . .
C17 C -0.5775(3) 0.0114(4) -0.51455(14) 0.0254(11) Uani 1 1 d . . .
H17 H -0.5728 0.0765 -0.5087 0.014(12) Uiso 1 1 calc R . .
C18 C -0.5072(4) -0.0501(3) -0.49076(15) 0.0192(11) Uani 1 1 d . . .
C19 C -0.4350(4) -0.0207(3) -0.45629(14) 0.0166(11) Uani 1 1 d . . .
C20 C -0.4301(4) 0.0796(3) -0.44498(15) 0.0167(11) Uani 1 1 d . . .
C21 C -0.4822(4) 0.1152(3) -0.40852(15) 0.0197(11) Uani 1 1 d . . .
C22 C -0.4627(4) 0.2098(3) -0.39714(16) 0.0241(12) Uani 1 1 d . . .
H22 H -0.4934 0.2327 -0.3708 0.030(14) Uiso 1 1 calc R . .
C23 C -0.4016(4) 0.2675(3) -0.42291(16) 0.0263(11) Uani 1 1 d . . .
H23 H -0.3921 0.3311 -0.4149 0.050(17) Uiso 1 1 calc R . .
C24 C -0.3515(4) 0.2366(3) -0.46123(16) 0.0227(12) Uani 1 1 d . . .
C25 C -0.2862(4) 0.2949(3) -0.48786(17) 0.0274(12) Uani 1 1 d . . .
H25 H -0.2816 0.3597 -0.4815 0.030(14) Uiso 1 1 calc R . .
C26 C -0.2293(5) 0.2616(4) -0.52259(17) 0.0331(13) Uani 1 1 d . . .
H26 H -0.1839 0.3029 -0.5400 0.039(16) Uiso 1 1 calc R . .
C27 C -0.2363(5) 0.1670(4) -0.53320(17) 0.0320(13) Uani 1 1 d . . .
H27 H -0.1952 0.1436 -0.5575 0.050(17) Uiso 1 1 calc R . .
C28 C -0.3021(4) 0.1093(3) -0.50857(16) 0.0253(12) Uani 1 1 d . . .
H28 H -0.3078 0.0452 -0.5162 0.053(18) Uiso 1 1 calc R . .
C29 C -0.3623(4) 0.1409(3) -0.47195(15) 0.0202(11) Uani 1 1 d . . .
C30 C -0.1830(4) 0.0334(3) -0.40323(15) 0.0217(12) Uani 1 1 d . . .
C31 C -0.1756(5) 0.1202(4) -0.38514(17) 0.0269(13) Uani 1 1 d . . .
H31 H -0.2244 0.1353 -0.3612 0.020(15) Uiso 1 1 calc R . .
C32 C -0.0968(5) 0.1863(4) -0.40167(17) 0.0339(13) Uani 1 1 d . . .
H32 H -0.0911 0.2467 -0.3892 0.017(12) Uiso 1 1 calc R . .
C33 C -0.0280(5) 0.1629(4) -0.43605(18) 0.0384(15) Uani 1 1 d . . .
H33 H 0.0261 0.2077 -0.4475 0.020(13) Uiso 1 1 calc R . .
C34 C -0.0351(4) 0.0771(4) -0.45424(18) 0.0353(14) Uani 1 1 d . . .
H34 H 0.0142 0.0623 -0.4781 0.07(2) Uiso 1 1 calc R . .
C35 C -0.1136(4) 0.0114(4) -0.43830(14) 0.0306(12) Uani 1 1 d . . .
H35 H -0.1198 -0.0484 -0.4513 0.035(15) Uiso 1 1 calc R . .
C36 C -0.2077(5) -0.1523(4) -0.36726(17) 0.0256(13) Uani 1 1 d . . .
C37 C -0.0849(5) -0.1491(4) -0.36207(18) 0.0400(15) Uani 1 1 d . . .
H37 H -0.0405 -0.0956 -0.3705 0.033(15) Uiso 1 1 calc R . .
C38 C -0.0270(6) -0.2263(5) -0.3441(2) 0.0520(18) Uani 1 1 d . . .
H38 H 0.0577 -0.2248 -0.3401 0.046(17) Uiso 1 1 calc R . .
C39 C -0.0895(6) -0.3035(4) -0.33224(19) 0.0467(16) Uani 1 1 d . . .
H39 H -0.0484 -0.3555 -0.3202 0.025(14) Uiso 1 1 calc R . .
C40 C -0.2118(6) -0.3068(4) -0.33752(17) 0.0386(16) Uani 1 1 d . . .
H40 H -0.2555 -0.3610 -0.3294 0.038(16) Uiso 1 1 calc R . .
C41 C -0.2705(5) -0.2317(4) -0.35450(17) 0.0318(13) Uani 1 1 d . . .
H41 H -0.3554 -0.2336 -0.3577 0.045(17) Uiso 1 1 calc R . .
C42 C -0.6329(4) -0.0548(3) -0.39413(16) 0.0230(12) Uani 1 1 d . . .
C43 C -0.6174(4) -0.1460(3) -0.38034(17) 0.0289(12) Uani 1 1 d . . .
H43 H -0.5577 -0.1600 -0.3596 0.032(15) Uiso 1 1 calc R . .
C44 C -0.6872(5) -0.2154(4) -0.3963(2) 0.0361(14) Uani 1 1 d . . .
H44 H -0.6760 -0.2779 -0.3869 0.018(13) Uiso 1 1 calc R . .
C45 C -0.7748(5) -0.1950(4) -0.4263(2) 0.0393(15) Uani 1 1 d . . .
H45 H -0.8232 -0.2437 -0.4377 0.07(2) Uiso 1 1 calc R . .
C46 C -0.7918(5) -0.1053(4) -0.43966(18) 0.0345(14) Uani 1 1 d . . .
H46 H -0.8522 -0.0915 -0.4601 0.039(16) Uiso 1 1 calc R . .
C47 C -0.7218(4) -0.0351(4) -0.42353(17) 0.0296(14) Uani 1 1 d . . .
H47 H -0.7344 0.0275 -0.4326 0.004(12) Uiso 1 1 calc R . .
C48 C -0.6776(4) 0.0994(3) -0.34620(15) 0.0220(11) Uani 1 1 d . . .
C49 C -0.7410(4) 0.0468(4) -0.31680(17) 0.0363(15) Uani 1 1 d . . .
H49 H -0.7110 -0.0125 -0.3082 0.020(13) Uiso 1 1 calc R . .
C50 C -0.8464(5) 0.0791(5) -0.3001(2) 0.0490(17) Uani 1 1 d . . .
H50 H -0.8909 0.0422 -0.2804 0.054(18) Uiso 1 1 calc R . .
C51 C -0.8868(5) 0.1653(5) -0.31193(19) 0.0500(17) Uani 1 1 d . . .
H51 H -0.9584 0.1892 -0.2995 0.036(15) Uiso 1 1 calc R . .
C52 C -0.8274(5) 0.2171(4) -0.34083(19) 0.0404(16) Uani 1 1 d . . .
H52 H -0.8579 0.2765 -0.3491 0.053(18) Uiso 1 1 calc R . .
C53 C -0.7222(4) 0.1844(4) -0.35849(17) 0.0285(13) Uani 1 1 d . . .
H53 H -0.6807 0.2206 -0.3792 0.041(19) Uiso 1 1 calc R . .
P3 P -0.49110(14) 0.03579(10) -0.09710(5) 0.0349(4) Uani 1 1 d . . .
P4 P -0.14394(16) -0.61127(14) -0.29827(8) 0.0666(6) Uani 1 1 d . . .
F1 F -0.5368(3) -0.0098(4) -0.05501(10) 0.0828(12) Uani 1 1 d . . .
F2 F -0.3662(3) 0.0561(3) -0.07695(14) 0.0789(13) Uani 1 1 d . . .
F3 F -0.6143(3) 0.0127(3) -0.11835(12) 0.0755(11) Uani 1 1 d . . .
F4 F -0.4431(4) 0.0814(3) -0.13981(12) 0.0722(12) Uani 1 1 d . . .
F5 F -0.4448(4) -0.0616(3) -0.11402(16) 0.0795(14) Uani 1 1 d . . .
F6 F -0.5391(4) 0.1319(3) -0.08321(15) 0.0836(14) Uani 1 1 d . . .
F7 F -0.0738(6) -0.6890(5) -0.2748(3) 0.215(4) Uani 1 1 d . . .
F8 F -0.2159(4) -0.5285(3) -0.3099(2) 0.142(3) Uani 1 1 d . . .
F9 F -0.0641(6) -0.6257(5) -0.3360(2) 0.193(4) Uani 1 1 d . . .
F10 F -0.2135(6) -0.6100(4) -0.25468(18) 0.136(2) Uani 1 1 d . . .
F11 F -0.0459(4) -0.5373(4) -0.2827(2) 0.131(2) Uani 1 1 d . . .
F12 F -0.2389(4) -0.6800(3) -0.31505(16) 0.0990(17) Uani 1 1 d . . .
O1 O -0.8268(4) -0.4147(4) -0.33813(17) 0.0789(18) Uani 1 1 d . . .
O2 O -0.7890(5) -0.5578(4) -0.34988(17) 0.0693(16) Uani 1 1 d . . .
N1 N -0.8363(4) -0.4862(5) -0.35910(15) 0.0509(15) Uani 1 1 d . . .
C54 C -0.9090(6) -0.4835(7) -0.3971(2) 0.086(3) Uani 1 1 d . . .
H54A H -0.8946 -0.5380 -0.4136 0.16(2) Uiso 1 1 calc R . .
H54B H -0.8889 -0.4297 -0.4134 0.16(2) Uiso 1 1 calc R . .
H54C H -0.9916 -0.4809 -0.3894 0.16(2) 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 89.66(5) . . ?
P2 Pt1 S7 164.99(5) . . ?
P1 Pt1 S7 86.07(4) . . ?
P2 Pt1 S4 92.46(5) . . ?
P1 Pt1 S4 161.28(6) . . ?
S7 Pt1 S4 87.13(6) . . ?
P2 Pt1 S1 111.76(5) . . ?
P1 Pt1 S1 114.68(6) . . ?
S7 Pt1 S1 83.04(6) . . ?
S4 Pt1 S1 81.69(5) . . ?
C9 S1 C2 98.1(3) . . ?
C9 S1 Pt1 96.4(2) . . ?
C2 S1 Pt1 97.7(3) . . ?
C3 S4 C5 101.9(3) . . ?
C3 S4 Pt1 110.1(3) . . ?
C5 S4 Pt1 104.9(2) . . ?
C6 S7 C8 103.5(5) . . ?
C6 S7 Pt1 101.2(3) . . ?
C8 S7 Pt1 108.6(3) . . ?
C30 P1 C36 106.9(2) . . ?
C30 P1 C10 104.0(2) . . ?
C36 P1 C10 106.3(2) . . ?
C30 P1 Pt1 111.37(16) . . ?
C36 P1 Pt1 107.48(19) . . ?
C10 P1 Pt1 120.02(15) . . ?
C21 P2 C42 112.5(2) . . ?
C21 P2 C48 108.8(2) . . ?
C42 P2 C48 97.7(2) . . ?
C21 P2 Pt1 102.25(15) . . ?
C42 P2 Pt1 118.21(16) . . ?
C48 P2 Pt1 117.52(16) . . ?
C3 C2 S1 116.8(5) . . ?
C2 C3 S4 118.9(6) . . ?
C6 C5 S4 116.4(5) . . ?
C5 C6 S7 116.4(6) . . ?
C9 C8 S7 120.5(6) . . ?
C8 C9 S1 120.6(5) . . ?
C19 C10 C11 118.3(4) . . ?
C19 C10 P1 121.1(3) . . ?
C11 C10 P1 120.6(4) . . ?
C12 C11 C10 121.7(5) . . ?
C11 C12 C13 121.5(5) . . ?
C12 C13 C14 123.1(5) . . ?
C12 C13 C18 118.5(4) . . ?
C14 C13 C18 118.3(5) . . ?
C15 C14 C13 121.5(5) . . ?
C14 C15 C16 120.0(5) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C18 122.1(6) . . ?
C17 C18 C19 122.7(4) . . ?
C17 C18 C13 118.0(5) . . ?
C19 C18 C13 119.3(4) . . ?
C10 C19 C18 120.5(4) . . ?
C10 C19 C20 119.9(4) . . ?
C18 C19 C20 119.6(4) . . ?
C21 C20 C29 119.0(4) . . ?
C21 C20 C19 122.8(4) . . ?
C29 C20 C19 118.2(4) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 P2 121.1(4) . . ?
C22 C21 P2 118.1(4) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 121.7(5) . . ?
C25 C24 C23 122.4(5) . . ?
C25 C24 C29 119.0(5) . . ?
C23 C24 C29 118.5(4) . . ?
C26 C25 C24 121.4(5) . . ?
C25 C26 C27 120.6(5) . . ?
C28 C27 C26 119.3(5) . . ?
C27 C28 C29 122.0(5) . . ?
C28 C29 C24 117.7(4) . . ?
C28 C29 C20 122.4(4) . . ?
C24 C29 C20 119.8(4) . . ?
C31 C30 C35 120.2(5) . . ?
C31 C30 P1 120.9(4) . . ?
C35 C30 P1 118.7(4) . . ?
C30 C31 C32 120.1(5) . . ?
C33 C32 C31 118.7(5) . . ?
C34 C33 C32 121.5(5) . . ?
C33 C34 C35 120.2(5) . . ?
C34 C35 C30 119.2(5) . . ?
C37 C36 C41 119.4(5) . . ?
C37 C36 P1 121.3(4) . . ?
C41 C36 P1 118.9(4) . . ?
C36 C37 C38 118.6(6) . . ?
C39 C38 C37 121.1(6) . . ?
C38 C39 C40 120.3(5) . . ?
C41 C40 C39 119.6(6) . . ?
C40 C41 C36 121.0(5) . . ?
C47 C42 C43 119.3(5) . . ?
C47 C42 P2 119.5(4) . . ?
C43 C42 P2 120.9(4) . . ?
C44 C43 C42 120.3(5) . . ?
C43 C44 C45 119.9(5) . . ?
C46 C45 C44 120.3(5) . . ?
C45 C46 C47 120.0(5) . . ?
C46 C47 C42 120.3(5) . . ?
C53 C48 C49 119.1(5) . . ?
C53 C48 P2 126.1(4) . . ?
C49 C48 P2 114.4(4) . . ?
C50 C49 C48 120.6(6) . . ?
C49 C50 C51 119.0(6) . . ?
C52 C51 C50 121.3(5) . . ?
C51 C52 C53 120.1(6) . . ?
C48 C53 C52 119.9(5) . . ?
F6 P3 F2 91.6(2) . . ?
F6 P3 F1 91.2(3) . . ?
F2 P3 F1 91.5(2) . . ?
F6 P3 F3 90.3(2) . . ?
F2 P3 F3 178.0(3) . . ?
F1 P3 F3 89.2(2) . . ?
F6 P3 F5 176.7(3) . . ?
F2 P3 F5 90.6(2) . . ?
F1 P3 F5 91.2(3) . . ?
F3 P3 F5 87.5(3) . . ?
F6 P3 F4 89.3(2) . . ?
F2 P3 F4 87.9(2) . . ?
F1 P3 F4 179.3(3) . . ?
F3 P3 F4 91.3(2) . . ?
F5 P3 F4 88.3(2) . . ?
F8 P4 F9 103.8(5) . . ?
F8 P4 F12 93.3(3) . . ?
F9 P4 F12 92.9(3) . . ?
F8 P4 F7 165.9(5) . . ?
F9 P4 F7 88.7(4) . . ?
F12 P4 F7 92.8(4) . . ?
F8 P4 F10 86.5(3) . . ?
F9 P4 F10 169.6(5) . . ?
F12 P4 F10 88.1(3) . . ?
F7 P4 F10 81.0(4) . . ?
F8 P4 F11 85.0(3) . . ?
F9 P4 F11 85.8(3) . . ?
F12 P4 F11 177.6(4) . . ?
F7 P4 F11 89.2(4) . . ?
F10 P4 F11 93.6(3) . . ?
O2 N1 O1 123.7(6) . . ?
O2 N1 C54 118.2(7) . . ?
O1 N1 C54 118.1(7) . . ?
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 2.2784(13) . ?
Pt1 P1 2.3082(13) . ?
Pt1 S7 2.3656(10) . ?
Pt1 S4 2.3740(16) . ?
Pt1 S1 2.8019(17) . ?
S1 C9 1.796(7) . ?
S1 C2 1.896(8) . ?
S4 C3 1.751(7) . ?
S4 C5 1.790(7) . ?
S7 C6 1.788(8) . ?
S7 C8 1.810(7) . ?
P1 C30 1.823(5) . ?
P1 C36 1.823(5) . ?
P1 C10 1.825(5) . ?
P2 C21 1.814(5) . ?
P2 C42 1.817(5) . ?
P2 C48 1.826(5) . ?
C2 C3 1.446(9) . ?
C5 C6 1.521(10) . ?
C8 C9 1.435(10) . ?
C10 C19 1.407(6) . ?
C10 C11 1.415(6) . ?
C11 C12 1.357(7) . ?
C12 C13 1.406(7) . ?
C13 C14 1.412(7) . ?
C13 C18 1.428(6) . ?
C14 C15 1.351(8) . ?
C15 C16 1.410(8) . ?
C16 C17 1.347(7) . ?
C17 C18 1.408(6) . ?
C18 C19 1.425(6) . ?
C19 C20 1.495(6) . ?
C20 C21 1.393(6) . ?
C20 C29 1.447(7) . ?
C21 C22 1.432(6) . ?
C22 C23 1.354(7) . ?
C23 C24 1.410(7) . ?
C24 C25 1.400(7) . ?
C24 C29 1.430(7) . ?
C25 C26 1.360(7) . ?
C26 C27 1.412(7) . ?
C27 C28 1.360(7) . ?
C28 C29 1.418(7) . ?
C30 C31 1.382(7) . ?
C30 C35 1.393(6) . ?
C31 C32 1.404(7) . ?
C32 C33 1.377(7) . ?
C33 C34 1.370(8) . ?
C34 C35 1.391(7) . ?
C36 C37 1.391(7) . ?
C36 C41 1.406(7) . ?
C37 C38 1.412(7) . ?
C38 C39 1.371(8) . ?
C39 C40 1.386(8) . ?
C40 C41 1.380(7) . ?
C42 C47 1.395(7) . ?
C42 C43 1.400(6) . ?
C43 C44 1.370(7) . ?
C44 C45 1.400(8) . ?
C45 C46 1.377(8) . ?
C46 C47 1.383(7) . ?
C48 C53 1.383(7) . ?
C48 C49 1.398(7) . ?
C49 C50 1.379(7) . ?
C50 C51 1.379(8) . ?
C51 C52 1.358(8) . ?
C52 C53 1.391(7) . ?
P3 F6 1.554(4) . ?
P3 F2 1.570(4) . ?
P3 F1 1.572(4) . ?
P3 F3 1.576(3) . ?
P3 F5 1.593(4) . ?
P3 F4 1.598(4) . ?
P4 F8 1.491(5) . ?
P4 F9 1.508(5) . ?
P4 F12 1.552(4) . ?
P4 F7 1.561(7) . ?
P4 F10 1.586(6) . ?
P4 F11 1.613(5) . ?
O1 N1 1.233(7) . ?
O2 N1 1.200(7) . ?
N1 C54 1.455(7) . ?
