#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:11:17 +0300 (Sat, 06 May 2017) $
#$Revision: 196454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042467.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_7042467
loop_
_publ_author_name
'Lara, Rebeca'
'Lalinde, Elena'
'Moreno, M. Teresa'
_publ_section_title
;
 Phosphorescent platinum(ii) alkynyls end-capped with benzothiazole units.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4628
_journal_page_last               4641
_journal_paper_doi               10.1039/c7dt00029d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_sum            'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_weight         956.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-12-12T13:50:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.6030(10)
_cell_angle_beta                 103.088(2)
_cell_angle_gamma                96.530(2)
_cell_formula_units_Z            3
_cell_length_a                   9.3890(2)
_cell_length_b                   18.2765(7)
_cell_length_c                   19.0399(7)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.681
_cell_measurement_theta_min      2.254
_cell_measurement_wavelength     0.71073
_cell_volume                     3109.36(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.016319
_diffrn_orient_matrix_UB_12      -0.035172
_diffrn_orient_matrix_UB_13      -0.047652
_diffrn_orient_matrix_UB_21      0.018037
_diffrn_orient_matrix_UB_22      0.043413
_diffrn_orient_matrix_UB_23      -0.024845
_diffrn_orient_matrix_UB_31      0.107949
_diffrn_orient_matrix_UB_32      -0.003773
_diffrn_orient_matrix_UB_33      0.010877
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  0.2597
_exptl_absorpt_correction_T_min  0.2082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.811
_refine_diff_density_min         -2.07
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+1.5896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0
_reflns_number_gt                9526
_reflns_number_total             11781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00029d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042467--7042468.cif.'
_cod_database_code               7042467
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.608
loop_
_symmetry_equiv_pos_as_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 0.54617(2) 0.61641(2) 0.85585(2) 0.03866(8) Uani 1 1 d . . . . .
Pt2 Pt 0.5 0 0.5 0.04533(9) Uani 1 2 d S . P . .
P1 P 0.67109(14) 0.54490(7) 0.78802(7) 0.0452(3) Uani 1 1 d . . . . .
P2 P 0.41175(15) 0.69190(8) 0.91490(8) 0.0511(3) Uani 1 1 d . . . . .
P3 P 0.72507(14) 0.05984(9) 0.57193(7) 0.0505(3) Uani 1 1 d . . . . .
S1 S 1.11709(15) 1.10500(7) 0.84271(7) 0.0509(3) Uani 1 1 d . . . . .
N1 N 1.1646(4) 1.0159(2) 0.7325(2) 0.0474(10) Uani 1 1 d . . . . .
C1 C 0.6795(5) 0.7062(3) 0.8449(3) 0.0437(11) Uani 1 1 d . . . . .
C2 C 0.7571(5) 0.7580(3) 0.8356(3) 0.0464(12) Uani 1 1 d . . . . .
C3 C 0.8463(5) 0.8232(3) 0.8256(3) 0.0445(11) Uani 1 1 d . . . . .
C4 C 0.9351(6) 0.8180(3) 0.7758(3) 0.0548(14) Uani 1 1 d . . . . .
H4 H 0.9381 0.7713 0.7496 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0187(6) 0.8803(3) 0.7645(3) 0.0530(13) Uani 1 1 d . . . . .
H5 H 1.0759 0.8748 0.7305 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8475(6) 0.8949(3) 0.8638(3) 0.0550(14) Uani 1 1 d . . . . .
H6 H 0.79 0.9009 0.8975 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9314(6) 0.9564(3) 0.8527(3) 0.0538(13) Uani 1 1 d . . . . .
H7 H 0.93 1.0032 0.8793 0.065 Uiso 1 1 calc R U . . .
C8 C 1.0187(5) 0.9508(3) 0.8028(3) 0.0425(11) Uani 1 1 d . . . . .
C9 C 1.1021(5) 1.0168(3) 0.7880(3) 0.0410(11) Uani 1 1 d . . . . .
C10 C 1.2151(5) 1.1435(3) 0.7867(3) 0.0434(11) Uani 1 1 d . . . . .
C11 C 1.2735(6) 1.2182(3) 0.7918(3) 0.0537(13) Uani 1 1 d . . . . .
H11 H 1.2667 1.2548 0.83 0.064 Uiso 1 1 calc R U . . .
C12 C 1.3417(6) 1.2362(3) 0.7384(3) 0.0602(15) Uani 1 1 d . . . . .
H12 H 1.381 1.2857 0.7404 0.072 Uiso 1 1 calc R U . . .
C13 C 1.3524(6) 1.1813(3) 0.6817(3) 0.0611(15) Uani 1 1 d . . . . .
H13 H 1.398 1.1951 0.6461 0.073 Uiso 1 1 calc R U . . .
C14 C 1.2977(6) 1.1072(3) 0.6766(3) 0.0536(13) Uani 1 1 d . . . . .
H14 H 1.3062 1.0709 0.6386 0.064 Uiso 1 1 calc R U . . .
C15 C 1.2281(5) 1.0881(3) 0.7310(3) 0.0436(11) Uani 1 1 d . . . . .
C16 C 0.4098(5) 0.5269(3) 0.8639(3) 0.0448(11) Uani 1 1 d . . . . .
C17 C 0.3245(5) 0.4764(3) 0.8695(3) 0.0458(12) Uani 1 1 d . . . . .
C18 C 0.2213(5) 0.4166(3) 0.8810(3) 0.0435(11) Uani 1 1 d . . . . .
C19 C 0.2452(6) 0.3899(3) 0.9468(3) 0.0487(12) Uani 1 1 d . . . . .
H19 H 0.329 0.4108 0.984 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0942(5) 0.3839(3) 0.8265(3) 0.0474(12) Uani 1 1 d . . . . .
H20 H 0.0756 0.4004 0.7819 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1474(6) 0.3331(3) 0.9580(3) 0.0493(12) Uani 1 1 d . . . . .
H21 H 0.1664 0.3163 1.0025 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0045(6) 0.3275(3) 0.8380(3) 0.0508(13) Uani 1 1 d . . . . .
H22 H -0.0893 0.307 0.8013 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0219(5) 0.3008(3) 0.9040(3) 0.0444(11) Uani 1 1 d . . . . .
C24 C -0.0814(6) 0.2387(3) 0.9141(3) 0.0453(12) Uani 1 1 d . . . . .
C31 C 0.6684(7) 0.5743(4) 0.7014(3) 0.0642(16) Uani 1 1 d . . . . .
H31A H 0.7166 0.6258 0.7105 0.077 Uiso 1 1 calc R U . . .
H31B H 0.7244 0.5436 0.6751 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5132(8) 0.5681(4) 0.6542(4) 0.085(2) Uani 1 1 d . . . . .
H32A H 0.5174 0.5842 0.6088 0.127 Uiso 1 1 calc R U . . .
H32B H 0.4658 0.5169 0.6441 0.127 Uiso 1 1 calc R U . . .
H32C H 0.458 0.5991 0.6795 0.127 Uiso 1 1 calc R U . . .
C33 C 0.8674(6) 0.5526(3) 0.8305(3) 0.0617(16) Uani 1 1 d . . . . .
H33A H 0.915 0.5285 0.7951 0.074 Uiso 1 1 calc R U . . .
H33B H 0.9102 0.6052 0.8432 0.074 Uiso 1 1 calc R U . . .
C34 C 0.9008(7) 0.5178(4) 0.8991(4) 0.0744(19) Uani 1 1 d . . . . .
H34A H 1.0059 0.5238 0.9186 0.112 Uiso 1 1 calc R U . . .
H34B H 0.8563 0.5421 0.935 0.112 Uiso 1 1 calc R U . . .
H34C H 0.8611 0.4654 0.8868 0.112 Uiso 1 1 calc R U . . .
C35 C 0.6012(6) 0.4444(3) 0.7640(3) 0.0514(13) Uani 1 1 d . . . . .
H35A H 0.6136 0.4242 0.809 0.062 Uiso 1 1 calc R U . . .
H35B H 0.4959 0.4379 0.7417 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6737(7) 0.3979(3) 0.7122(3) 0.0674(16) Uani 1 1 d . . . . .
H36A H 0.6293 0.3464 0.7032 0.101 Uiso 1 1 calc R U . . .
H36B H 0.6595 0.416 0.6666 0.101 Uiso 1 1 calc R U . . .
H36C H 0.7776 0.4023 0.7342 0.101 Uiso 1 1 calc R U . . .
C37 C 0.4667(8) 0.7911(4) 0.9271(4) 0.0768(19) Uani 1 1 d . . . . .
H37A H 0.4831 0.8033 0.8815 0.092 Uiso 1 1 calc R U . . .
H37B H 0.386 0.816 0.9378 0.092 Uiso 1 1 calc R U . . .
C38 C 0.6070(7) 0.8223(4) 0.9886(4) 0.0798(19) Uani 1 1 d . . . . .
H38A H 0.6291 0.8755 0.9918 0.12 Uiso 1 1 calc R U . . .
H38B H 0.5911 0.8119 1.0344 0.12 Uiso 1 1 calc R U . . .
H38C H 0.6883 0.7992 0.978 0.12 Uiso 1 1 calc R U . . .
C39 C 0.4029(12) 0.6831(5) 1.0096(5) 0.122(3) Uani 1 1 d . . . . .
H39A H 0.504 0.6908 1.0392 0.146 Uiso 1 1 calc R U . . .
H39B H 0.3568 0.7243 1.028 0.146 Uiso 1 1 calc R U . . .
C40 C 0.3300(10) 0.6173(5) 1.0234(4) 0.102(3) Uani 1 1 d . . . . .
H40A H 0.336 0.6222 1.0749 0.153 Uiso 1 1 calc R U . . .
H40B H 0.2281 0.6093 0.9967 0.153 Uiso 1 1 calc R U . . .
H40C H 0.3761 0.5756 1.008 0.153 Uiso 1 1 calc R U . . .
C41 C 0.2226(7) 0.6747(5) 0.8639(5) 0.095(2) Uani 1 1 d . . . . .
H41A H 0.1817 0.6229 0.8616 0.114 Uiso 1 1 calc R U . . .
H41B H 0.1662 0.7064 0.8887 0.114 Uiso 1 1 calc R U . . .
C42 C 0.2088(8) 0.6903(5) 0.7866(4) 0.095(2) Uani 1 1 d . . . . .
H42A H 0.1064 0.6806 0.7604 0.143 Uiso 1 1 calc R U . . .
H42B H 0.2478 0.7417 0.7889 0.143 Uiso 1 1 calc R U . . .
H42C H 0.2633 0.6583 0.7618 0.143 Uiso 1 1 calc R U . . .
C43 C 0.5767(5) -0.0975(3) 0.5072(3) 0.0494(13) Uani 1 1 d . . . . .
C44 C 0.6236(6) -0.1541(4) 0.5132(3) 0.0586(15) Uani 1 1 d . . . . .
C45 C 0.6806(6) -0.2231(3) 0.5234(3) 0.0547(13) Uani 1 1 d . . . . .
C46 C 0.8211(6) -0.2215(4) 0.5708(3) 0.0640(15) Uani 1 1 d . . . . .
H46 H 0.8776 -0.1756 0.5944 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6006(6) -0.2933(3) 0.4893(3) 0.0568(14) Uani 1 1 d . . . . .
H47 H 0.5076 -0.2963 0.458 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8758(6) -0.2863(3) 0.5825(3) 0.0579(14) Uani 1 1 d . . . . .
H48 H 0.9691 -0.2835 0.6134 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6560(6) -0.3580(3) 0.5010(3) 0.0579(14) Uani 1 1 d . . . . .
H49 H 0.601 -0.4041 0.4767 0.07 Uiso 1 1 calc R U . . .
C50 C 0.7950(6) -0.3555(3) 0.5492(3) 0.0521(13) Uani 1 1 d . . . . .
C51 C 0.8536(6) -0.4232(4) 0.5634(3) 0.0495(13) Uani 1 1 d . . . . .
C58 C 0.8698(6) 0.0519(4) 0.5233(3) 0.0655(16) Uani 1 1 d . . . . .
H58A H 0.9644 0.0738 0.5567 0.079 Uiso 1 1 calc R U . . .
H58B H 0.8732 -0.0007 0.5074 0.079 Uiso 1 1 calc R U . . .
C59 C 0.8474(8) 0.0902(4) 0.4570(4) 0.088(2) Uani 1 1 d . . . . .
H59A H 0.9268 0.0842 0.4335 0.133 Uiso 1 1 calc R U . . .
H59B H 0.755 0.0681 0.4231 0.133 Uiso 1 1 calc R U . . .
H59C H 0.8462 0.1426 0.4724 0.133 Uiso 1 1 calc R U . . .
C60 C 0.7856(7) 0.0187(4) 0.6525(3) 0.0731(18) Uani 1 1 d . . . . .
H60A H 0.7935 -0.0335 0.6373 0.088 Uiso 1 1 calc R U . . .
H60B H 0.8828 0.0444 0.68 0.088 Uiso 1 1 calc R U . . .
C61 C 0.6801(9) 0.0237(5) 0.7008(4) 0.102(3) Uani 1 1 d . . . . .
H61A H 0.7152 0.0015 0.7428 0.153 Uiso 1 1 calc R U . . .
H61B H 0.6734 0.0754 0.7166 0.153 Uiso 1 1 calc R U . . .
H61C H 0.5842 -0.0024 0.674 0.153 Uiso 1 1 calc R U . . .
C62 C 0.7388(6) 0.1599(3) 0.6063(3) 0.0643(15) Uani 1 1 d . . . . .
H62A H 0.7223 0.1857 0.5648 0.077 Uiso 1 1 calc R U . . .
H62B H 0.6604 0.1674 0.631 0.077 Uiso 1 1 calc R U . . .
C63 C 0.8861(8) 0.1958(4) 0.6589(4) 0.087(2) Uani 1 1 d . . . . .
H63A H 0.8843 0.2481 0.6743 0.131 Uiso 1 1 calc R U . . .
H63B H 0.9025 0.1718 0.701 0.131 Uiso 1 1 calc R U . . .
H63C H 0.9644 0.1901 0.6347 0.131 Uiso 1 1 calc R U . . .
C64 C 0.4834(9) 0.8079(5) 0.6782(4) 0.109(3) Uani 1 1 d . . . . .
H64A H 0.5493 0.7817 0.7089 0.131 Uiso 1 1 calc R U . . .
H64B H 0.5393 0.8328 0.6492 0.131 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3365(3) 0.74247(15) 0.61907(14) 0.1251(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4192(3) 0.87379(14) 0.73296(15) 0.1237(8) Uani 1 1 d . . . . .
N2A N -0.1999(11) 0.2104(5) 0.8708(6) 0.050(2) Uani 0.694(8) 1 d . . P A 1
S2A S -0.0327(3) 0.19467(16) 0.99329(17) 0.0470(8) Uani 0.694(8) 1 d . . P A 1
C30A C -0.1953(15) 0.1311(7) 0.9571(10) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
C29A C -0.2498(11) 0.0709(6) 0.9860(5) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H29A H -0.1993 0.0592 1.0299 0.07 Uiso 0.694(8) 1 calc R U P A 1
C28A C -0.3851(12) 0.0292(6) 0.9448(6) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H28A H -0.4239 -0.0126 0.9607 0.07 Uiso 0.694(8) 1 calc R U P A 1
C27A C -0.4632(10) 0.0485(5) 0.8804(6) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H27A H -0.5537 0.0201 0.8549 0.07 Uiso 0.694(8) 1 calc R U P A 1
C26A C -0.4084(10) 0.1091(5) 0.8542(5) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H26A H -0.4616 0.1226 0.8118 0.07 Uiso 0.694(8) 1 calc R U P A 1
C25A C -0.2715(18) 0.1497(8) 0.8926(11) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
N2B N -0.065(2) 0.2081(12) 0.9629(14) 0.050(5) Uani 0.306(8) 1 d . . P A 2
S2B S -0.2525(8) 0.2033(4) 0.8381(4) 0.0529(19) Uani 0.306(8) 1 d . . P A 2
C25B C -0.178(3) 0.1463(13) 0.9571(17) 0.043(2) Uani 0.306(8) 1 d . . P A 2
C26B C -0.185(2) 0.0982(10) 1.0040(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H26B H -0.114 0.1036 1.0482 0.052 Uiso 0.306(8) 1 calc R U P A 2
C27B C -0.303(2) 0.0403(11) 0.9824(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H27B H -0.3083 0.0061 1.0138 0.052 Uiso 0.306(8) 1 calc R U P A 2
C28B C -0.418(2) 0.0281(12) 0.9170(11) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H28B H -0.4967 -0.0109 0.9069 0.052 Uiso 0.306(8) 1 calc R U P A 2
C29B C -0.407(2) 0.0765(11) 0.8694(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H29B H -0.4768 0.0691 0.8246 0.052 Uiso 0.306(8) 1 calc R U P A 2
C30B C -0.291(4) 0.1382(16) 0.888(2) 0.043(2) Uani 0.306(8) 1 d . . P A 2
N3A N 0.9744(13) -0.4279(9) 0.6138(9) 0.051(3) Uani 0.679(8) 1 d . . P B 1
S3A S 0.7672(5) -0.5149(2) 0.5150(2) 0.0563(10) Uani 0.679(8) 1 d . . P B 1
C57A C 0.9077(11) -0.5539(5) 0.5633(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
C56A C 0.9316(10) -0.6288(5) 0.5558(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H56A H 0.8643 -0.6666 0.5226 0.071 Uiso 0.679(8) 1 calc R U P B 1
C55A C 1.0583(10) -0.6438(6) 0.5994(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H55A H 1.08 -0.6923 0.5931 0.071 Uiso 0.679(8) 1 calc R U P B 1
C54A C 1.1541(10) -0.5901(5) 0.6517(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H54A H 1.2365 -0.6036 0.6813 0.071 Uiso 0.679(8) 1 calc R U P B 1
C53A C 1.1315(10) -0.5156(5) 0.6619(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H53A H 1.1952 -0.4791 0.6983 0.071 Uiso 0.679(8) 1 calc R U P B 1
C52A C 1.0072(12) -0.4985(6) 0.6143(6) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
N3B N 0.782(4) -0.4809(16) 0.5281(17) 0.068(8) Uani 0.321(8) 1 d . . P B 2
S3B S 1.0283(11) -0.4146(7) 0.6215(7) 0.059(2) Uani 0.321(8) 1 d . . P B 2
C52B C 0.8713(18) -0.5376(7) 0.5545(9) 0.070(3) Uani 0.321(8) 1 d G . P B 2
C53B C 0.8273(14) -0.6145(8) 0.5333(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H53B H 0.7383 -0.6333 0.4989 0.084 Uiso 0.321(8) 1 calc R U P B 2
C54B C 0.9162(16) -0.6633(6) 0.5636(8) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H54B H 0.8868 -0.7148 0.5495 0.084 Uiso 0.321(8) 1 calc R U P B 2
C55B C 1.0492(16) -0.6353(8) 0.6151(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H55B H 1.1087 -0.6679 0.6354 0.084 Uiso 0.321(8) 1 calc R U P B 2
C56B C 1.0932(15) -0.5583(9) 0.6363(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H56B H 1.1822 -0.5396 0.6707 0.084 Uiso 0.321(8) 1 calc R U P B 2
C57B C 1.004(2) -0.5095(6) 0.6060(10) 0.070(3) Uani 0.321(8) 1 d G . P B 2
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 0 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
C16 Pt1 C1 178.38(19) . .
C16 Pt1 P1 92.91(14) . .
C1 Pt1 P1 86.82(15) . .
C16 Pt1 P2 88.64(15) . .
C1 Pt1 P2 91.50(15) . .
P1 Pt1 P2 175.06(5) . .
C43 Pt2 C43 180.0(3) . 2_656
C43 Pt2 P3 91.92(15) . 2_656
C43 Pt2 P3 88.08(15) 2_656 2_656
C43 Pt2 P3 88.08(15) . .
C43 Pt2 P3 91.92(15) 2_656 .
P3 Pt2 P3 180 2_656 .
C31 P1 C33 103.3(3) . .
C31 P1 C35 104.8(3) . .
C33 P1 C35 105.7(3) . .
C31 P1 Pt1 111.7(2) . .
C33 P1 Pt1 114.0(2) . .
C35 P1 Pt1 116.14(17) . .
C41 P2 C37 105.3(4) . .
C41 P2 C39 104.3(4) . .
C37 P2 C39 100.0(4) . .
C41 P2 Pt1 109.5(3) . .
C37 P2 Pt1 116.9(2) . .
C39 P2 Pt1 119.2(3) . .
C60 P3 C58 104.7(3) . .
C60 P3 C62 105.4(3) . .
C58 P3 C62 105.4(3) . .
C60 P3 Pt2 112.4(2) . .
C58 P3 Pt2 111.3(2) . .
C62 P3 Pt2 116.63(19) . .
C10 S1 C9 88.8(2) . .
C9 N1 C15 110.0(4) . .
C2 C1 Pt1 177.4(4) . .
C1 C2 C3 177.1(6) . .
C4 C3 C6 116.4(4) . .
C4 C3 C2 121.3(5) . .
C6 C3 C2 122.3(5) . .
C5 C4 C3 121.9(5) . .
C5 C4 H4 119 . .
C3 C4 H4 119 . .
C4 C5 C8 120.9(5) . .
C4 C5 H5 119.5 . .
C8 C5 H5 119.5 . .
C7 C6 C3 121.5(5) . .
C7 C6 H6 119.3 . .
C3 C6 H6 119.3 . .
C6 C7 C8 121.7(5) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C5 C8 C7 117.6(4) . .
C5 C8 C9 120.5(4) . .
C7 C8 C9 121.8(5) . .
N1 C9 C8 123.9(4) . .
N1 C9 S1 115.5(4) . .
C8 C9 S1 120.5(4) . .
C15 C10 C11 121.6(5) . .
C15 C10 S1 110.1(4) . .
C11 C10 S1 128.3(4) . .
C12 C11 C10 117.9(5) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 C13 120.9(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 121.9(5) . .
C14 C13 H13 119 . .
C12 C13 H13 119 . .
C13 C14 C15 117.7(5) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C10 C15 N1 115.6(4) . .
C10 C15 C14 119.9(5) . .
N1 C15 C14 124.4(5) . .
C17 C16 Pt1 176.7(5) . .
C16 C17 C18 176.5(5) . .
C19 C18 C20 117.5(4) . .
C19 C18 C17 121.2(5) . .
C20 C18 C17 121.3(5) . .
C21 C19 C18 121.5(5) . .
C21 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C22 C20 C18 121.1(5) . .
C22 C20 H20 119.5 . .
C18 C20 H20 119.5 . .
C23 C21 C19 120.8(5) . .
C23 C21 H21 119.6 . .
C19 C21 H21 119.6 . .
C20 C22 C23 120.7(5) . .
C20 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C21 C23 C22 118.4(4) . .
C21 C23 C24 121.7(5) . .
C22 C23 C24 119.9(5) . .
N2B C24 C23 126.1(11) . .
N2A C24 C23 125.6(6) . .
N2A C24 S2A 114.7(5) . .
C23 C24 S2A 119.7(4) . .
N2B C24 S2B 116.7(11) . .
C23 C24 S2B 117.2(4) . .
C32 C31 P1 112.5(4) . .
C32 C31 H31A 109.1 . .
P1 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
P1 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 P1 113.9(4) . .
C34 C33 H33A 108.8 . .
P1 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
P1 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 P1 116.2(4) . .
C36 C35 H35A 108.2 . .
P1 C35 H35A 108.2 . .
C36 C35 H35B 108.2 . .
P1 C35 H35B 108.2 . .
H35A C35 H35B 107.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 P2 114.4(5) . .
C38 C37 H37A 108.7 . .
P2 C37 H37A 108.7 . .
C38 C37 H37B 108.7 . .
P2 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 P2 120.4(7) . .
C40 C39 H39A 107.2 . .
P2 C39 H39A 107.2 . .
C40 C39 H39B 107.2 . .
P2 C39 H39B 107.2 . .
H39A C39 H39B 106.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 P2 111.0(5) . .
C42 C41 H41A 109.4 . .
P2 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
P2 C41 H41B 109.4 . .
H41A C41 H41B 108 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 Pt2 178.4(5) . .
C43 C44 C45 177.8(6) . .
C47 C45 C46 117.0(5) . .
C47 C45 C44 122.6(5) . .
C46 C45 C44 120.4(5) . .
C48 C46 C45 121.3(6) . .
C48 C46 H46 119.4 . .
C45 C46 H46 119.4 . .
C49 C47 C45 121.5(5) . .
C49 C47 H47 119.2 . .
C45 C47 H47 119.2 . .
C46 C48 C50 121.3(5) . .
C46 C48 H48 119.4 . .
C50 C48 H48 119.4 . .
C47 C49 C50 120.8(5) . .
C47 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
C48 C50 C49 118.1(5) . .
C48 C50 C51 120.3(5) . .
C49 C50 C51 121.5(5) . .
N3B C51 C50 116.2(15) . .
N3A C51 C50 126.6(9) . .
N3B C51 S3B 125.1(15) . .
C50 C51 S3B 118.3(6) . .
N3A C51 S3A 109.9(8) . .
C50 C51 S3A 123.5(4) . .
C59 C58 P3 113.1(4) . .
C59 C58 H58A 109 . .
P3 C58 H58A 109 . .
C59 C58 H58B 109 . .
P3 C58 H58B 109 . .
H58A C58 H58B 107.8 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 P3 111.5(5) . .
C61 C60 H60A 109.3 . .
P3 C60 H60A 109.3 . .
C61 C60 H60B 109.3 . .
P3 C60 H60B 109.3 . .
H60A C60 H60B 108 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 P3 114.7(5) . .
C63 C62 H62A 108.6 . .
P3 C62 H62A 108.6 . .
C63 C62 H62B 108.6 . .
P3 C62 H62B 108.6 . .
H62A C62 H62B 107.6 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
Cl2 C64 Cl1 111.4(5) . .
Cl2 C64 H64A 109.3 . .
Cl1 C64 H64A 109.3 . .
Cl2 C64 H64B 109.3 . .
Cl1 C64 H64B 109.3 . .
H64A C64 H64B 108 . .
C24 N2A C25A 113.2(11) . .
C30A S2A C24 88.0(6) . .
C25A C30A C29A 122.3(13) . .
C25A C30A S2A 109.2(8) . .
C29A C30A S2A 128.4(13) . .
C30A C29A C28A 115.9(11) . .
C30A C29A H29A 122.1 . .
C28A C29A H29A 122.1 . .
C27A C28A C29A 121.9(9) . .
C27A C28A H28A 119 . .
C29A C28A H28A 119 . .
C26A C27A C28A 120.9(9) . .
C26A C27A H27A 119.5 . .
C28A C27A H27A 119.5 . .
C27A C26A C25A 118.2(11) . .
C27A C26A H26A 120.9 . .
C25A C26A H26A 120.9 . .
C30A C25A C26A 120.6(12) . .
C30A C25A N2A 114.9(12) . .
C26A C25A N2A 124.4(16) . .
C24 N2B C25B 115(2) . .
C30B S2B C24 86.1(12) . .
C26B C25B N2B 128(3) . .
C26B C25B C30B 121.7(19) . .
N2B C25B C30B 110(2) . .
C25B C26B C27B 116.0(19) . .
C25B C26B H26B 122 . .
C27B C26B H26B 122 . .
C26B C27B C28B 126.2(18) . .
C26B C27B H27B 116.9 . .
C28B C27B H27B 116.9 . .
C29B C28B C27B 116.8(17) . .
C29B C28B H28B 121.6 . .
C27B C28B H28B 121.6 . .
C28B C29B C30B 120(2) . .
C28B C29B H29B 119.9 . .
C30B C29B H29B 119.9 . .
C29B C30B C25B 119(3) . .
C29B C30B S2B 129(3) . .
C25B C30B S2B 112.2(16) . .
C51 N3A C52A 114.6(11) . .
C57A S3A C51 90.8(4) . .
C52A C57A C56A 120.7(9) . .
C52A C57A S3A 109.8(8) . .
C56A C57A S3A 129.4(8) . .
C55A C56A C57A 117.0(9) . .
C55A C56A H56A 121.5 . .
C57A C56A H56A 121.5 . .
C54A C55A C56A 122.6(10) . .
C54A C55A H55A 118.7 . .
C56A C55A H55A 118.7 . .
C55A C54A C53A 121.7(9) . .
C55A C54A H54A 119.2 . .
C53A C54A H54A 119.2 . .
C54A C53A C52A 116.3(9) . .
C54A C53A H53A 121.8 . .
C52A C53A H53A 121.8 . .
N3A C52A C57A 114.8(10) . .
N3A C52A C53A 123.7(10) . .
C57A C52A C53A 121.4(10) . .
C51 N3B C52B 103(2) . .
C57B S3B C51 86.5(8) . .
C53B C52B C57B 120 . .
C53B C52B N3B 124.3(17) . .
C57B C52B N3B 115.7(18) . .
C52B C53B C54B 120 . .
C52B C53B H53B 120 . .
C54B C53B H53B 120 . .
C55B C54B C53B 120 . .
C55B C54B H54B 120 . .
C53B C54B H54B 120 . .
C54B C55B C56B 120 . .
C54B C55B H55B 120 . .
C56B C55B H55B 120 . .
C57B C56B C55B 120 . .
C57B C56B H56B 120 . .
C55B C56B H56B 120 . .
C56B C57B C52B 120 . .
C56B C57B S3B 130.4(11) . .
C52B C57B S3B 109.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C16 2.007(5) .
Pt1 C1 2.013(5) .
Pt1 P1 2.2982(13) .
Pt1 P2 2.3097(14) .
Pt2 C43 2.008(6) .
Pt2 C43 2.008(6) 2_656
Pt2 P3 2.2919(13) 2_656
Pt2 P3 2.2919(13) .
P1 C31 1.805(5) .
P1 C33 1.818(5) .
P1 C35 1.831(5) .
P2 C41 1.788(7) .
P2 C37 1.793(7) .
P2 C39 1.854(8) .
P3 C60 1.813(6) .
P3 C58 1.816(5) .
P3 C62 1.828(6) .
S1 C10 1.732(5) .
S1 C9 1.756(5) .
N1 C9 1.319(6) .
N1 C15 1.391(6) .
C1 C2 1.189(7) .
C2 C3 1.439(7) .
C3 C4 1.396(7) .
C3 C6 1.398(7) .
C4 C5 1.381(7) .
C4 H4 0.93 .
C5 C8 1.381(7) .
C5 H5 0.93 .
C6 C7 1.370(7) .
C6 H6 0.93 .
C7 C8 1.388(7) .
C7 H7 0.93 .
C8 C9 1.461(6) .
C10 C15 1.390(7) .
C10 C11 1.393(7) .
C11 C12 1.376(8) .
C11 H11 0.93 .
C12 C13 1.391(8) .
C12 H12 0.93 .
C13 C14 1.373(8) .
C13 H13 0.93 .
C14 C15 1.409(7) .
C14 H14 0.93 .
C16 C17 1.186(7) .
C17 C18 1.451(6) .
C18 C19 1.393(7) .
C18 C20 1.395(7) .
C19 C21 1.381(7) .
C19 H19 0.93 .
C20 C22 1.383(7) .
C20 H20 0.93 .
C21 C23 1.380(7) .
C21 H21 0.93 .
C22 C23 1.397(7) .
C22 H22 0.93 .
C23 C24 1.471(7) .
C24 N2B 1.15(3) .
C24 N2A 1.229(12) .
C24 S2A 1.807(6) .
C24 S2B 1.877(9) .
C31 C32 1.511(9) .
C31 H31A 0.97 .
C31 H31B 0.97 .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
C33 C34 1.522(9) .
C33 H33A 0.97 .
C33 H33B 0.97 .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C35 C36 1.531(7) .
C35 H35A 0.97 .
C35 H35B 0.97 .
C36 H36A 0.96 .
C36 H36B 0.96 .
C36 H36C 0.96 .
C37 C38 1.537(9) .
C37 H37A 0.97 .
C37 H37B 0.97 .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C39 C40 1.404(10) .
C39 H39A 0.97 .
C39 H39B 0.97 .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
C41 C42 1.521(11) .
C41 H41A 0.97 .
C41 H41B 0.97 .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C43 C44 1.181(8) .
C44 C45 1.447(8) .
C45 C47 1.394(8) .
C45 C46 1.414(7) .
C46 C48 1.373(8) .
C46 H46 0.93 .
C47 C49 1.374(8) .
C47 H47 0.93 .
C48 C50 1.379(8) .
C48 H48 0.93 .
C49 C50 1.406(7) .
C49 H49 0.93 .
C50 C51 1.446(8) .
C51 N3B 1.20(3) .
C51 N3A 1.330(16) .
C51 S3B 1.734(11) .
C51 S3A 1.791(6) .
C58 C59 1.519(9) .
C58 H58A 0.97 .
C58 H58B 0.97 .
C59 H59A 0.96 .
C59 H59B 0.96 .
C59 H59C 0.96 .
C60 C61 1.498(9) .
C60 H60A 0.97 .
C60 H60B 0.97 .
C61 H61A 0.96 .
C61 H61B 0.96 .
C61 H61C 0.96 .
C62 C63 1.522(8) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C63 H63A 0.96 .
C63 H63B 0.96 .
C63 H63C 0.96 .
C64 Cl2 1.726(8) .
C64 Cl1 1.765(8) .
C64 H64A 0.97 .
C64 H64B 0.97 .
N2A C25A 1.395(15) .
S2A C30A 1.742(12) .
C30A C25A 1.38(3) .
C30A C29A 1.399(14) .
C29A C28A 1.400(13) .
C29A H29A 0.93 .
C28A C27A 1.395(13) .
C28A H28A 0.93 .
C27A C26A 1.376(12) .
C27A H27A 0.93 .
C26A C25A 1.391(16) .
C26A H26A 0.93 .
N2B C25B 1.43(3) .
S2B C30B 1.69(3) .
C25B C26B 1.35(3) .
C25B C30B 1.46(6) .
C26B C27B 1.39(2) .
C26B H26B 0.93 .
C27B C28B 1.42(3) .
C27B H27B 0.93 .
C28B C29B 1.37(3) .
C28B H28B 0.93 .
C29B C30B 1.42(3) .
C29B H29B 0.93 .
N3A C52A 1.36(2) .
S3A C57A 1.718(10) .
C57A C52A 1.385(13) .
C57A C56A 1.404(13) .
C56A C55A 1.369(13) .
C56A H56A 0.93 .
C55A C54A 1.365(13) .
C55A H55A 0.93 .
C54A C53A 1.394(13) .
C54A H54A 0.93 .
C53A C52A 1.403(12) .
C53A H53A 0.93 .
N3B C52B 1.48(3) .
S3B C57B 1.696(17) .
C52B C53B 1.39 .
C52B C57B 1.39 .
C53B C54B 1.39 .
C53B H53B 0.93 .
C54B C55B 1.39 .
C54B H54B 0.93 .
C55B C56B 1.39 .
C55B H55B 0.93 .
C56B C57B 1.39 .
C56B H56B 0.93 .
