#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014366.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_7014366
loop_
_publ_author_name
'Singh, Bandana'
'Drew, Michael G. B.'
'Kociok-Kohn, Gabriele'
'Molloy, Kieran C.'
'Singh, Nanhai'
_publ_section_title
;
 Unprecedented coordination of dithiocarbimate in multinuclear and
 heteroleptic complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              623
_journal_page_last               631
_journal_paper_doi               10.1039/c0dt00582g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H37 N O2 P2 Pt S3'
_chemical_formula_sum            'C44 H37 N O2 P2 Pt S3'
_chemical_formula_weight         964.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   16.33090(10)
_cell_length_b                   18.3563(2)
_cell_length_c                   25.5228(2)
_cell_measurement_reflns_used    100741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7651.09(11)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
Methods in Enzymology, Volume 276: Macromolecular Crystallography,
part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
'WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Institüt für Anorganische Chemie der Universität,
Tammanstrasse 4, D-3400 Göttingen, Germany, 1998
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '447 1.2 degree images with 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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            117355
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.6723
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+9.9593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                6528
_reflns_number_total             8720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00582G.TXT
_cod_data_source_block           complex1
_cod_database_code               7014366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Pt Pt 0.454382(7) 0.104562(7) 0.241635(5) 0.02543(5) Uani 1 1 d . . .
S1 S 0.46334(5) 0.11393(5) 0.33215(3) 0.0314(2) Uani 1 1 d . . .
S2 S 0.38269(5) 0.21181(5) 0.26302(3) 0.0326(2) Uani 1 1 d . . .
S3 S 0.40663(6) 0.22438(5) 0.42732(4) 0.0362(2) Uani 1 1 d . . .
P1 P 0.51529(6) -0.00742(5) 0.24061(4) 0.02823(19) Uani 1 1 d . A .
P2 P 0.44348(5) 0.12034(5) 0.15270(3) 0.02629(19) Uani 1 1 d . . .
O1 O 0.36164(17) 0.27845(15) 0.45601(10) 0.0458(7) Uani 1 1 d . . .
O2 O 0.49426(15) 0.22301(16) 0.43307(10) 0.0451(7) Uani 1 1 d . . .
N N 0.38035(18) 0.23736(16) 0.36568(12) 0.0340(7) Uani 1 1 d . . .
C1 C 0.4065(2) 0.19438(19) 0.32874(14) 0.0307(8) Uani 1 1 d . . .
C2 C 0.3694(2) 0.1381(2) 0.44688(14) 0.0350(8) Uani 1 1 d . . .
C3 C 0.2857(2) 0.1294(2) 0.45623(15) 0.0389(9) Uani 1 1 d . . .
H3 H 0.2493 0.1691 0.4510 0.047 Uiso 1 1 calc R . .
C4 C 0.2559(3) 0.0628(2) 0.47313(15) 0.0423(9) Uani 1 1 d . . .
H4 H 0.1989 0.0572 0.4794 0.051 Uiso 1 1 calc R . .
C5 C 0.3083(3) 0.0042(2) 0.48099(15) 0.0481(11) Uani 1 1 d . . .
C6 C 0.3910(3) 0.0132(2) 0.47146(16) 0.0482(10) Uani 1 1 d . . .
H6 H 0.4273 -0.0265 0.4767 0.058 Uiso 1 1 calc R . .
C7 C 0.4218(3) 0.0798(2) 0.45421(15) 0.0426(10) Uani 1 1 d . . .
H7 H 0.4787 0.0851 0.4475 0.051 Uiso 1 1 calc R . .
C8 C 0.2750(3) -0.0683(3) 0.49960(19) 0.0667(14) Uani 1 1 d . . .
H8A H 0.2447 -0.0613 0.5324 0.100 Uiso 1 1 calc R . .
H8B H 0.3204 -0.1022 0.5055 0.100 Uiso 1 1 calc R . .
H8C H 0.2382 -0.0884 0.4729 0.100 Uiso 1 1 calc R . .
C9 C 0.5491(2) -0.04000(19) 0.30512(13) 0.0291(7) Uani 1 1 d . . .
C10 C 0.6291(14) -0.0301(16) 0.3249(10) 0.058(6) Uani 0.51(4) 1 d P A 1
H10 H 0.6680 -0.0029 0.3053 0.070 Uiso 0.51(4) 1 calc PR A 1
C11 C 0.6505(15) -0.0590(18) 0.3713(10) 0.079(8) Uani 0.51(4) 1 d P A 1
H11 H 0.7064 -0.0558 0.3813 0.095 Uiso 0.51(4) 1 calc PR A 1
C13 C 0.5210(10) -0.1000(10) 0.3855(7) 0.042(4) Uani 0.51(4) 1 d P A 1
H13 H 0.4836 -0.1256 0.4072 0.051 Uiso 0.51(4) 1 calc PR A 1
C14 C 0.4957(9) -0.0747(14) 0.3401(9) 0.046(5) Uani 0.51(4) 1 d P A 1
H14 H 0.4398 -0.0801 0.3308 0.055 Uiso 0.51(4) 1 calc PR A 1
C10A C 0.6127(13) -0.0074(12) 0.3264(9) 0.036(3) Uani 0.49(4) 1 d P A 2
H10A H 0.6384 0.0316 0.3083 0.044 Uiso 0.49(4) 1 calc PR A 2
C11A C 0.6442(11) -0.0295(10) 0.3769(7) 0.035(3) Uani 0.49(4) 1 d P A 2
H11A H 0.6900 -0.0061 0.3925 0.042 Uiso 0.49(4) 1 calc PR A 2
C13A C 0.538(2) -0.1208(17) 0.3802(10) 0.091(9) Uani 0.49(4) 1 d P A 2
H13A H 0.5105 -0.1600 0.3970 0.109 Uiso 0.49(4) 1 calc PR A 2
C14A C 0.510(2) -0.0942(16) 0.3288(11) 0.078(8) Uani 0.49(4) 1 d P A 2
H14A H 0.4633 -0.1158 0.3126 0.093 Uiso 0.49(4) 1 calc PR A 2
C12 C 0.6016(3) -0.0902(2) 0.40279(16) 0.0478(11) Uani 1 1 d . . .
H12 H 0.6189 -0.1061 0.4364 0.057 Uiso 1 1 calc R A 1
C15 C 0.4422(2) -0.0772(2) 0.22246(15) 0.0343(8) Uani 1 1 d . . .
C16 C 0.3597(3) -0.0611(2) 0.22821(18) 0.0518(11) Uani 1 1 d . A .
H16 H 0.3435 -0.0129 0.2368 0.062 Uiso 1 1 calc R . .
C17 C 0.3006(3) -0.1145(3) 0.2216(2) 0.0607(13) Uani 1 1 d . . .
H17 H 0.2444 -0.1027 0.2265 0.073 Uiso 1 1 calc R A .
C18 C 0.3221(3) -0.1835(2) 0.20813(17) 0.0487(10) Uani 1 1 d . A .
H18 H 0.2812 -0.2193 0.2020 0.058 Uiso 1 1 calc R . .
C19 C 0.4017(3) -0.2008(3) 0.2036(2) 0.0720(17) Uani 1 1 d . . .
H19 H 0.4169 -0.2491 0.1946 0.086 Uiso 1 1 calc R A .
C20 C 0.4616(3) -0.1488(3) 0.2118(3) 0.0710(17) Uani 1 1 d . A .
H20 H 0.5176 -0.1628 0.2101 0.085 Uiso 1 1 calc R . .
C21 C 0.6101(2) -0.0106(2) 0.20293(14) 0.0331(8) Uani 1 1 d . . .
C22 C 0.6558(2) 0.0532(2) 0.20299(15) 0.0380(9) Uani 1 1 d . A .
H22 H 0.6351 0.0952 0.2203 0.046 Uiso 1 1 calc R . .
C23 C 0.7312(2) 0.0564(3) 0.17813(16) 0.0501(11) Uani 1 1 d . . .
H23 H 0.7622 0.1002 0.1789 0.060 Uiso 1 1 calc R A .
C24 C 0.7609(3) -0.0037(3) 0.15237(17) 0.0600(14) Uani 1 1 d . A .
H24 H 0.8125 -0.0017 0.1352 0.072 Uiso 1 1 calc R . .
C25 C 0.7161(3) -0.0663(3) 0.1515(2) 0.0724(17) Uani 1 1 d . . .
H25 H 0.7367 -0.1076 0.1333 0.087 Uiso 1 1 calc R A .
C26 C 0.6401(3) -0.0708(2) 0.17697(18) 0.0589(13) Uani 1 1 d . A .
H26 H 0.6097 -0.1149 0.1763 0.071 Uiso 1 1 calc R . .
C27 C 0.4514(2) 0.03895(19) 0.11139(13) 0.0297(7) Uani 1 1 d . . .
C28 C 0.3828(2) -0.0058(2) 0.10596(15) 0.0378(9) Uani 1 1 d . . .
H28 H 0.3317 0.0093 0.1199 0.045 Uiso 1 1 calc R . .
C29 C 0.3888(3) -0.0721(2) 0.08048(16) 0.0451(10) Uani 1 1 d . . .
H29 H 0.3418 -0.1023 0.0771 0.054 Uiso 1 1 calc R . .
C30 C 0.4628(3) -0.0943(2) 0.05998(16) 0.0447(10) Uani 1 1 d . . .
H30 H 0.4671 -0.1402 0.0430 0.054 Uiso 1 1 calc R . .
C31 C 0.5297(3) -0.0502(2) 0.06407(15) 0.0425(10) Uani 1 1 d . . .
H31 H 0.5802 -0.0652 0.0490 0.051 Uiso 1 1 calc R . .
C32 C 0.5252(2) 0.0160(2) 0.08985(14) 0.0348(8) Uani 1 1 d . . .
H32 H 0.5726 0.0458 0.0928 0.042 Uiso 1 1 calc R . .
C33 C 0.5218(2) 0.18154(19) 0.12716(14) 0.0295(8) Uani 1 1 d . . .
C34 C 0.5352(2) 0.1904(2) 0.07373(14) 0.0348(8) Uani 1 1 d . . .
H34 H 0.5019 0.1649 0.0493 0.042 Uiso 1 1 calc R . .
C35 C 0.5966(2) 0.2360(2) 0.05573(16) 0.0398(9) Uani 1 1 d . . .
H35 H 0.6036 0.2437 0.0192 0.048 Uiso 1 1 calc R . .
C36 C 0.6479(2) 0.2705(2) 0.09127(17) 0.0460(10) Uani 1 1 d . . .
H36 H 0.6917 0.2999 0.0789 0.055 Uiso 1 1 calc R . .
C37 C 0.6356(2) 0.2623(2) 0.14454(16) 0.0441(10) Uani 1 1 d . . .
H37 H 0.6703 0.2868 0.1687 0.053 Uiso 1 1 calc R . .
C38 C 0.5726(2) 0.2185(2) 0.16262(15) 0.0354(8) Uani 1 1 d . . .
H38 H 0.5637 0.2134 0.1992 0.042 Uiso 1 1 calc R . .
C39 C 0.3449(2) 0.1591(2) 0.13328(14) 0.0323(8) Uani 1 1 d . . .
C40 C 0.3367(2) 0.2082(2) 0.09251(16) 0.0456(10) Uani 1 1 d . . .
H40 H 0.3842 0.2264 0.0756 0.055 Uiso 1 1 calc R . .
C41 C 0.2597(3) 0.2311(3) 0.07596(18) 0.0594(13) Uani 1 1 d . . .
H41 H 0.2549 0.2650 0.0480 0.071 Uiso 1 1 calc R . .
C42 C 0.1905(3) 0.2048(3) 0.1002(2) 0.0612(14) Uani 1 1 d . . .
H42 H 0.1379 0.2200 0.0887 0.073 Uiso 1 1 calc R . .
C43 C 0.1973(2) 0.1567(3) 0.14094(19) 0.0526(12) Uani 1 1 d . . .
H43 H 0.1494 0.1383 0.1574 0.063 Uiso 1 1 calc R . .
C44 C 0.2743(2) 0.1346(2) 0.15822(16) 0.0399(9) Uani 1 1 d . . .
H44 H 0.2787 0.1026 0.1873 0.048 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 Pt P2 97.82(3) . . ?
P1 Pt S1 92.90(3) . . ?
P2 Pt S1 168.47(3) . . ?
P1 Pt S2 166.35(3) . . ?
P2 Pt S2 94.89(3) . . ?
S1 Pt S2 74.85(3) . . ?
C1 S1 Pt 88.82(12) . . ?
C1 S2 Pt 87.65(12) . . ?
O1 S3 O2 117.98(17) . . ?
O1 S3 N 104.69(16) . . ?
O2 S3 N 111.03(16) . . ?
O1 S3 C2 107.42(17) . . ?
O2 S3 C2 107.31(18) . . ?
N S3 C2 108.02(16) . . ?
C15 P1 C21 113.69(18) . . ?
C15 P1 C9 101.36(17) . . ?
C21 P1 C9 101.96(16) . . ?
C15 P1 Pt 110.63(12) . . ?
C21 P1 Pt 113.89(12) . . ?
C9 P1 Pt 114.44(11) . . ?
C33 P2 C39 106.33(16) . . ?
C33 P2 C27 104.31(16) . . ?
C39 P2 C27 102.92(16) . . ?
C33 P2 Pt 112.14(12) . . ?
C39 P2 Pt 112.66(12) . . ?
C27 P2 Pt 117.42(12) . . ?
C1 N S3 121.2(3) . . ?
N C1 S1 130.6(3) . . ?
N C1 S2 120.7(3) . . ?
S1 C1 S2 108.67(19) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 S3 121.3(3) . . ?
C3 C2 S3 119.1(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C8 120.8(4) . . ?
C4 C5 C8 120.3(4) . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.9(4) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10A C9 C14A 122.2(14) . . ?
C10A C9 C14 115.7(14) . . ?
C14A C9 C10 112.3(14) . . ?
C14 C9 C10 113.9(13) . . ?
C10A C9 P1 117.3(10) . . ?
C14A C9 P1 120.4(11) . . ?
C14 C9 P1 122.2(9) . . ?
C10 C9 P1 123.8(10) . . ?
C11 C10 C9 120.3(18) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 124.9(19) . . ?
C12 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C14 C13 C12 121.8(13) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 121.8(15) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C9 C10A C11A 121.4(18) . . ?
C9 C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12 116.5(16) . . ?
C10A C11A H11A 121.8 . . ?
C12 C11A H11A 121.8 . . ?
C12 C13A C14A 119.7(19) . . ?
C12 C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C9 C14A C13A 120.1(19) . . ?
C9 C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C11 C12 C13A 114.4(13) . . ?
C11 C12 C13 116.8(12) . . ?
C13A C12 C11A 120.1(13) . . ?
C13 C12 C11A 113.6(11) . . ?
C11 C12 H12 121.6 . . ?
C13A C12 H12 119.9 . . ?
C13 C12 H12 121.6 . . ?
C11A C12 H12 120.0 . . ?
C20 C15 C16 116.6(4) . . ?
C20 C15 P1 124.9(3) . . ?
C16 C15 P1 117.6(3) . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 121.6(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P1 125.5(3) . . ?
C22 C21 P1 115.3(3) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.3(5) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C32 C27 C28 118.6(3) . . ?
C32 C27 P2 122.4(3) . . ?
C28 C27 P2 118.7(3) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 118.9(3) . . ?
C34 C33 P2 122.2(3) . . ?
C38 C33 P2 118.8(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 118.3(3) . . ?
C40 C39 P2 122.9(3) . . ?
C44 C39 P2 118.6(3) . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.6(4) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
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
Pt P1 2.2837(9) . ?
Pt P2 2.2952(9) . ?
Pt S1 2.3213(9) . ?
Pt S2 2.3546(9) . ?
S1 C1 1.747(4) . ?
S2 C1 1.751(4) . ?
S3 O1 1.436(3) . ?
S3 O2 1.439(3) . ?
S3 N 1.648(3) . ?
S3 C2 1.769(4) . ?
P1 C15 1.811(4) . ?
P1 C21 1.824(4) . ?
P1 C9 1.836(4) . ?
P2 C33 1.823(3) . ?
P2 C39 1.830(3) . ?
P2 C27 1.833(4) . ?
N C1 1.301(4) . ?
C2 C7 1.383(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 C8 1.514(6) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10A 1.32(2) . ?
C9 C14A 1.33(3) . ?
C9 C14 1.40(2) . ?
C9 C10 1.41(2) . ?
C10 C11 1.34(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.27(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.32(3) . ?
C13 C12 1.40(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C10A C11A 1.44(3) . ?
C10A H10A 0.9500 . ?
C11A C12 1.470(19) . ?
C11A H11A 0.9500 . ?
C13A C12 1.31(2) . ?
C13A C14A 1.47(3) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C12 H12 0.9500 . ?
C15 C20 1.380(6) . ?
C15 C16 1.387(5) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.342(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.378(6) . ?
C21 C22 1.389(5) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.390(5) . ?
C27 C28 1.396(5) . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 C38 1.402(5) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 C44 1.391(5) . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
