#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004504.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_7004504
loop_
_publ_author_name
'Pucci, Daniela'
'Bellusci, Anna'
'Bernardini, Sergio'
'Bloise, Rossana'
'Crispini, Alessandra'
'Federici, Giorgio'
'Liguori, Paola'
'Lucas, Maria Fatima'
'Russo, Nino'
'Valentini, Alessandra'
_publ_section_title
;
 Bioactive fragments synergically involved in the design of new
 generation Pt(ii) and Pd(ii)-based anticancer compounds
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5897
_journal_page_last               5904
_journal_paper_doi               10.1039/b808093c
_journal_year                    2008
_chemical_formula_moiety         'C51 H77 N2 O6 Pt, C F3 O3 S, H2 O'
_chemical_formula_sum            'C52 H79 F3 N2 O10 Pt S'
_chemical_formula_weight         1176.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.443(4)
_cell_angle_beta                 97.657(4)
_cell_angle_gamma                105.588(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4536(10)
_cell_length_b                   11.7638(15)
_cell_length_c                   27.970(3)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.26
_cell_volume                     2652.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35297
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                8658
_reflns_number_total             10839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808093c.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7004504
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.61299(2) 1.420372(16) 1.031197(6) 0.01673(6) Uani 1 1 d . . .
S S 0.0850(5) -0.0154(7) 0.1185(3) 0.0265(11) Uani 0.70 1 d P A 1
O7 O 0.2045(16) -0.0877(13) 0.1383(5) 0.062(4) Uani 0.70 1 d P A 1
O8 O 0.0831(7) 0.0086(6) 0.06880(15) 0.0627(19) Uani 0.70 1 d P A 1
O9 O -0.0754(5) -0.0466(4) 0.13424(16) 0.0287(11) Uani 0.70 1 d P A 1
C52 C 0.1864(11) 0.1280(7) 0.1479(3) 0.0336(18) Uani 0.70 1 d P A 1
F1 F 0.0981(8) 0.2034(6) 0.1347(3) 0.062(2) Uani 0.70 1 d P A 1
F2 F 0.2150(16) 0.1258(10) 0.1972(4) 0.070(3) Uani 0.70 1 d P A 1
F3 F 0.3361(5) 0.1720(4) 0.13482(18) 0.0507(12) Uani 0.70 1 d P A 1
SA S 0.1402(13) -0.0096(17) 0.1224(6) 0.031(3) Uani 0.30 1 d P B 2
O7A O 0.2607(18) 0.0671(13) 0.0934(5) 0.069(4) Uani 0.30 1 d P B 2
O8A O -0.021(2) -0.0469(13) 0.0954(6) 0.065(4) Uiso 0.30 1 d P B 2
O9A O 0.187(3) -0.087(3) 0.1443(7) 0.017(4) Uiso 0.30 1 d P B 2
C52A C 0.133(3) 0.094(2) 0.1676(9) 0.046(6) Uiso 0.30 1 d P B 2
F1A F 0.0096(18) 0.0452(11) 0.1932(4) 0.085(4) Uani 0.30 1 d P B 2
F2A F 0.097(3) 0.1937(19) 0.1555(5) 0.048(5) Uiso 0.30 1 d P B 2
F3A F 0.248(5) 0.115(4) 0.1919(13) 0.160(18) Uani 0.30 1 d P B 2
O1 O 0.7077(3) 1.5794(2) 1.06556(9) 0.0194(7) Uani 1 1 d . . .
O2 O 0.4805(3) 1.3955(3) 1.08623(9) 0.0206(7) Uani 1 1 d . . .
O3 O 1.1049(4) 1.5512(3) 0.84722(10) 0.0353(9) Uani 1 1 d . . .
O4 O 0.9725(3) 1.3596(2) 0.83124(9) 0.0204(7) Uani 1 1 d . . .
O5 O 0.2405(4) 0.8472(3) 0.93556(10) 0.0253(8) Uani 1 1 d . . .
O6 O 0.3667(4) 0.9340(2) 0.87423(9) 0.0209(7) Uani 1 1 d . . .
O10 O 0.0059(5) 0.7965(3) 0.00626(15) 0.0651(12) Uani 1 1 d D . .
H10W H 0.053(6) 0.834(3) -0.0224(9) 0.050 Uiso 1 1 d D . .
H11W H 0.027(6) 0.870(2) 0.0265(11) 0.050 Uiso 1 1 d D . .
N1 N 0.7467(4) 1.4405(3) 0.97684(11) 0.0181(8) Uani 1 1 d . . .
N2 N 0.5196(4) 1.2638(3) 0.99758(11) 0.0172(8) Uani 1 1 d . . .
C1 C 0.8530(5) 1.5433(4) 0.96799(13) 0.0176(10) Uani 1 1 d . . .
H1A H 0.8673 1.6112 0.9884 0.021 Uiso 1 1 calc R . .
C2 C 0.9416(5) 1.5508(4) 0.92946(13) 0.0182(10) Uani 1 1 d . . .
H2A H 1.0155 1.6236 0.9230 0.022 Uiso 1 1 calc R . .
C3 C 0.9208(5) 1.4499(4) 0.90026(13) 0.0162(9) Uani 1 1 d . . .
C4 C 0.8137(5) 1.3436(4) 0.90974(13) 0.0155(9) Uani 1 1 d . . .
H4A H 0.8020 1.2739 0.8907 0.019 Uiso 1 1 calc R . .
C5 C 0.7239(5) 1.3418(4) 0.94791(13) 0.0173(10) Uani 1 1 d . . .
C6 C 0.5937(5) 1.2401(4) 0.96005(13) 0.0166(10) Uani 1 1 d . . .
C7 C 0.5359(5) 1.1323(4) 0.93385(14) 0.0188(10) Uani 1 1 d . . .
H7A H 0.5908 1.1158 0.9082 0.023 Uiso 1 1 calc R . .
C8 C 0.3968(5) 1.0489(4) 0.94561(14) 0.0184(10) Uani 1 1 d . . .
C9 C 0.3234(5) 1.0747(4) 0.98459(14) 0.0243(11) Uani 1 1 d . . .
H9A H 0.2296 1.0186 0.9936 0.029 Uiso 1 1 calc R . .
C10 C 0.3867(5) 1.1814(4) 1.00991(14) 0.0244(11) Uani 1 1 d . . .
H10A H 0.3365 1.1979 1.0366 0.029 Uiso 1 1 calc R . .
C11 C 0.6333(5) 1.5934(4) 1.10299(13) 0.0172(10) Uani 1 1 d . . .
C12 C 0.6771(5) 1.7057(4) 1.12543(14) 0.0207(10) Uani 1 1 d . . .
H12A H 0.7630 1.7622 1.1129 0.025 Uiso 1 1 calc R . .
C13 C 0.6146(5) 1.7479(4) 1.16334(14) 0.0255(11) Uani 1 1 d . . .
H13A H 0.6561 1.8303 1.1709 0.031 Uiso 1 1 calc R . .
C14 C 0.4996(6) 1.6860(4) 1.19173(15) 0.0298(12) Uani 1 1 d . . .
H14A H 0.4720 1.7309 1.2161 0.036 Uiso 1 1 calc R . .
C15 C 0.4205(6) 1.5653(4) 1.18818(14) 0.0281(12) Uani 1 1 d . . .
H15A H 0.3541 1.5378 1.2128 0.034 Uiso 1 1 calc R . .
C16 C 0.4232(5) 1.4797(4) 1.15480(14) 0.0225(11) Uani 1 1 d . . .
H16A H 0.3563 1.4028 1.1595 0.027 Uiso 1 1 calc R . .
C17 C 0.5097(5) 1.4884(4) 1.11471(14) 0.0196(10) Uani 1 1 d . . .
C18 C 1.0117(5) 1.4611(4) 0.85691(14) 0.0171(9) Uani 1 1 d . . .
C19 C 1.0448(5) 1.3613(4) 0.78648(13) 0.0200(10) Uani 1 1 d . . .
H19A H 1.1665 1.3959 0.7928 0.024 Uiso 1 1 calc R . .
H19B H 0.9973 1.4093 0.7626 0.024 Uiso 1 1 calc R . .
C20 C 1.0042(5) 1.2352(4) 0.76750(14) 0.0222(10) Uani 1 1 d . . .
H20A H 0.8823 1.2013 0.7622 0.027 Uiso 1 1 calc R . .
H20B H 1.0518 1.1884 0.7918 0.027 Uiso 1 1 calc R . .
C21 C 1.0728(5) 1.2261(4) 0.71996(13) 0.0208(10) Uani 1 1 d . . .
H21A H 1.0157 1.2657 0.6948 0.025 Uiso 1 1 calc R . .
H21B H 1.1923 1.2686 0.7244 0.025 Uiso 1 1 calc R . .
C22 C 1.0515(5) 1.0994(4) 0.70236(13) 0.0210(10) Uani 1 1 d . . .
H22A H 0.9346 1.0537 0.7024 0.025 Uiso 1 1 calc R . .
H22B H 1.1217 1.0632 0.7252 0.025 Uiso 1 1 calc R . .
C23 C 1.0975(5) 1.0901(4) 0.65183(13) 0.0215(10) Uani 1 1 d . . .
H23A H 1.0264 1.1257 0.6290 0.026 Uiso 1 1 calc R . .
H23B H 1.2139 1.1368 0.6518 0.026 Uiso 1 1 calc R . .
C24 C 1.0789(5) 0.9641(4) 0.63383(13) 0.0203(10) Uani 1 1 d . . .
H24A H 0.9636 0.9166 0.6351 0.024 Uiso 1 1 calc R . .
H24B H 1.1535 0.9296 0.6559 0.024 Uiso 1 1 calc R . .
C25 C 1.1183(5) 0.9550(4) 0.58245(13) 0.0207(10) Uani 1 1 d . . .
H25A H 1.0435 0.9891 0.5604 0.025 Uiso 1 1 calc R . .
H25B H 1.2335 1.0027 0.5812 0.025 Uiso 1 1 calc R . .
C26 C 1.1002(5) 0.8287(4) 0.56456(13) 0.0192(10) Uani 1 1 d . . .
H26A H 0.9852 0.7808 0.5660 0.023 Uiso 1 1 calc R . .
H26B H 1.1756 0.7946 0.5865 0.023 Uiso 1 1 calc R . .
C27 C 1.1392(5) 0.8201(4) 0.51282(13) 0.0199(10) Uani 1 1 d . . .
H27A H 1.0636 0.8541 0.4909 0.024 Uiso 1 1 calc R . .
H27B H 1.2541 0.8682 0.5114 0.024 Uiso 1 1 calc R . .
C28 C 1.1215(5) 0.6942(4) 0.49489(13) 0.0194(10) Uani 1 1 d . . .
H28A H 1.0068 0.6460 0.4965 0.023 Uiso 1 1 calc R . .
H28B H 1.1976 0.6604 0.5167 0.023 Uiso 1 1 calc R . .
C29 C 1.1590(5) 0.6853(4) 0.44330(13) 0.0231(11) Uani 1 1 d . . .
H29A H 1.0834 0.7198 0.4216 0.028 Uiso 1 1 calc R . .
H29B H 1.2738 0.7334 0.4418 0.028 Uiso 1 1 calc R . .
C30 C 1.1409(6) 0.5597(4) 0.42460(14) 0.0224(10) Uani 1 1 d . . .
H30A H 1.0261 0.5115 0.4261 0.027 Uiso 1 1 calc R . .
H30B H 1.2168 0.5251 0.4461 0.027 Uiso 1 1 calc R . .
C31 C 1.1784(5) 0.5524(4) 0.37294(13) 0.0224(10) Uani 1 1 d . . .
H31A H 1.1031 0.5876 0.3515 0.027 Uiso 1 1 calc R . .
H31B H 1.2935 0.6001 0.3715 0.027 Uiso 1 1 calc R . .
C32 C 1.1592(6) 0.4278(4) 0.35415(14) 0.0236(10) Uani 1 1 d . . .
H32A H 1.0439 0.3802 0.3553 0.028 Uiso 1 1 calc R . .
H32B H 1.2338 0.3924 0.3758 0.028 Uiso 1 1 calc R . .
C33 C 1.1980(6) 0.4205(4) 0.30280(14) 0.0286(11) Uani 1 1 d . . .
H33A H 1.1253 0.4578 0.2814 0.034 Uiso 1 1 calc R . .
H33B H 1.3141 0.4667 0.3019 0.034 Uiso 1 1 calc R . .
C34 C 1.1758(6) 0.2964(4) 0.28288(16) 0.0389(13) Uani 1 1 d . . .
H34A H 1.2031 0.2995 0.2499 0.058 Uiso 1 1 calc R . .
H34B H 1.0605 0.2502 0.2827 0.058 Uiso 1 1 calc R . .
H34C H 1.2496 0.2591 0.3032 0.058 Uiso 1 1 calc R . .
C35 C 0.3263(5) 0.9332(4) 0.91860(15) 0.0210(10) Uani 1 1 d . . .
C36 C 0.3063(5) 0.8210(4) 0.84704(13) 0.0207(10) Uani 1 1 d . . .
H36A H 0.1860 0.7885 0.8481 0.025 Uiso 1 1 calc R . .
H36B H 0.3639 0.7642 0.8618 0.025 Uiso 1 1 calc R . .
C37 C 0.3373(5) 0.8372(4) 0.79543(13) 0.0208(10) Uani 1 1 d . . .
H37A H 0.4533 0.8837 0.7945 0.025 Uiso 1 1 calc R . .
H37B H 0.2626 0.8808 0.7787 0.025 Uiso 1 1 calc R . .
C38 C 0.3060(6) 0.7169(4) 0.77018(13) 0.0229(10) Uani 1 1 d . . .
H38A H 0.1888 0.6730 0.7710 0.027 Uiso 1 1 calc R . .
H38B H 0.3760 0.6730 0.7890 0.027 Uiso 1 1 calc R . .
C39 C 0.3391(6) 0.7166(4) 0.71795(13) 0.0219(10) Uani 1 1 d . . .
H39A H 0.2631 0.7542 0.6980 0.026 Uiso 1 1 calc R . .
H39B H 0.4542 0.7636 0.7162 0.026 Uiso 1 1 calc R . .
C40 C 0.3144(5) 0.5918(4) 0.69768(14) 0.0223(10) Uani 1 1 d . . .
H40A H 0.1990 0.5458 0.6998 0.027 Uiso 1 1 calc R . .
H40B H 0.3890 0.5546 0.7184 0.027 Uiso 1 1 calc R . .
C41 C 0.3465(5) 0.5821(4) 0.64564(14) 0.0217(10) Uani 1 1 d . . .
H41A H 0.4611 0.6292 0.6431 0.026 Uiso 1 1 calc R . .
H41B H 0.2698 0.6167 0.6245 0.026 Uiso 1 1 calc R . .
C42 C 0.3246(5) 0.4553(4) 0.62733(14) 0.0220(10) Uani 1 1 d . . .
H42A H 0.3997 0.4202 0.6489 0.026 Uiso 1 1 calc R . .
H42B H 0.2094 0.4087 0.6293 0.026 Uiso 1 1 calc R . .
C43 C 0.3596(5) 0.4446(4) 0.57567(13) 0.0206(10) Uani 1 1 d . . .
H43A H 0.2836 0.4787 0.5540 0.025 Uiso 1 1 calc R . .
H43B H 0.4744 0.4918 0.5735 0.025 Uiso 1 1 calc R . .
C44 C 0.3392(5) 0.3181(4) 0.55799(14) 0.0214(10) Uani 1 1 d . . .
H44A H 0.2236 0.2713 0.5594 0.026 Uiso 1 1 calc R . .
H44B H 0.4134 0.2834 0.5801 0.026 Uiso 1 1 calc R . .
C45 C 0.3779(5) 0.3080(4) 0.50658(13) 0.0225(10) Uani 1 1 d . . .
H45A H 0.3032 0.3423 0.4845 0.027 Uiso 1 1 calc R . .
H45B H 0.4931 0.3554 0.5052 0.027 Uiso 1 1 calc R . .
C46 C 0.3590(5) 0.1814(4) 0.48856(13) 0.0192(10) Uani 1 1 d . . .
H46A H 0.4339 0.1470 0.5105 0.023 Uiso 1 1 calc R . .
H46B H 0.2438 0.1339 0.4899 0.023 Uiso 1 1 calc R . .
C47 C 0.3980(5) 0.1728(4) 0.43722(13) 0.0184(10) Uani 1 1 d . . .
H47A H 0.3226 0.2069 0.4153 0.022 Uiso 1 1 calc R . .
H47B H 0.5129 0.2209 0.4359 0.022 Uiso 1 1 calc R . .
C48 C 0.3804(5) 0.0470(4) 0.41906(14) 0.0206(10) Uani 1 1 d . . .
H48A H 0.2650 -0.0008 0.4198 0.025 Uiso 1 1 calc R . .
H48B H 0.4543 0.0123 0.4413 0.025 Uiso 1 1 calc R . .
C49 C 0.4225(5) 0.0390(4) 0.36795(14) 0.0233(10) Uani 1 1 d . . .
H49A H 0.3485 0.0736 0.3457 0.028 Uiso 1 1 calc R . .
H49B H 0.5378 0.0871 0.3672 0.028 Uiso 1 1 calc R . .
C50 C 0.4057(6) -0.0864(4) 0.34960(14) 0.0270(11) Uani 1 1 d . . .
H50A H 0.2897 -0.1340 0.3497 0.032 Uiso 1 1 calc R . .
H50B H 0.4779 -0.1216 0.3722 0.032 Uiso 1 1 calc R . .
C51 C 0.4510(6) -0.0941(4) 0.29901(15) 0.0351(13) Uani 1 1 d . . .
H51A H 0.4373 -0.1769 0.2895 0.053 Uiso 1 1 calc R . .
H51B H 0.5666 -0.0490 0.2987 0.053 Uiso 1 1 calc R . .
H51C H 0.3783 -0.0613 0.2762 0.053 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'
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'
F F 0.0171 0.0103 '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
N2 Pt N1 80.15(13) . . ?
N2 Pt O2 98.74(13) . . ?
N1 Pt O2 178.24(14) . . ?
N2 Pt O1 179.83(13) . . ?
N1 Pt O1 100.01(13) . . ?
O2 Pt O1 81.09(11) . . ?
O8 S O9 114.6(5) . . ?
O8 S O7 115.1(7) . . ?
O9 S O7 116.3(7) . . ?
O8 S C52 102.6(6) . . ?
O9 S C52 103.9(5) . . ?
O7 S C52 101.4(6) . . ?
F1 C52 F3 107.0(7) . . ?
F1 C52 F2 110.5(9) . . ?
F3 C52 F2 104.7(8) . . ?
F1 C52 S 109.7(6) . . ?
F3 C52 S 111.1(6) . . ?
F2 C52 S 113.6(8) . . ?
O9A SA O8A 115.2(19) . . ?
O9A SA O7A 116.1(16) . . ?
O8A SA O7A 111.1(14) . . ?
O9A SA C52A 105.2(17) . . ?
O8A SA C52A 106.8(14) . . ?
O7A SA C52A 100.6(14) . . ?
F3A C52A F2A 108(3) . . ?
F3A C52A F1A 108(3) . . ?
F2A C52A F1A 101(2) . . ?
F3A C52A SA 109(3) . . ?
F2A C52A SA 120(2) . . ?
F1A C52A SA 109.2(17) . . ?
C11 O1 Pt 113.2(2) . . ?
C17 O2 Pt 113.6(3) . . ?
C18 O4 C19 116.3(3) . . ?
C35 O6 C36 114.9(3) . . ?
C1 N1 C5 120.7(3) . . ?
C1 N1 Pt 123.7(3) . . ?
C5 N1 Pt 115.5(3) . . ?
C6 N2 C10 119.6(4) . . ?
C6 N2 Pt 116.8(3) . . ?
C10 N2 Pt 123.5(3) . . ?
N1 C1 C2 120.6(4) . . ?
C1 C2 C3 119.0(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C18 121.0(4) . . ?
C2 C3 C18 118.3(4) . . ?
C3 C4 C5 118.0(4) . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 113.8(3) . . ?
C4 C5 C6 125.2(4) . . ?
N2 C6 C7 121.1(4) . . ?
N2 C6 C5 113.2(4) . . ?
C7 C6 C5 125.4(3) . . ?
C6 C7 C8 119.4(4) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C35 119.2(4) . . ?
C7 C8 C35 122.3(4) . . ?
C10 C9 C8 119.9(4) . . ?
N2 C10 C9 121.4(4) . . ?
O1 C11 C12 117.1(4) . . ?
O1 C11 C17 115.1(4) . . ?
C12 C11 C17 127.8(4) . . ?
C13 C12 C11 129.9(4) . . ?
C12 C13 C14 129.0(4) . . ?
C13 C14 C15 127.0(4) . . ?
C16 C15 C14 130.4(4) . . ?
C15 C16 C17 130.0(4) . . ?
O2 C17 C16 118.0(4) . . ?
O2 C17 C11 116.8(3) . . ?
C16 C17 C11 125.2(4) . . ?
O3 C18 O4 125.4(4) . . ?
O3 C18 C3 123.3(4) . . ?
O4 C18 C3 111.3(3) . . ?
O4 C19 C20 106.9(3) . . ?
C19 C20 C21 111.6(3) . . ?
C22 C21 C20 113.4(3) . . ?
C21 C22 C23 113.2(3) . . ?
C24 C23 C22 113.9(3) . . ?
C23 C24 C25 113.7(3) . . ?
C26 C25 C24 113.6(3) . . ?
C25 C26 C27 113.3(3) . . ?
C28 C27 C26 113.5(3) . . ?
C27 C28 C29 113.6(3) . . ?
C30 C29 C28 114.3(3) . . ?
C29 C30 C31 113.6(3) . . ?
C32 C31 C30 113.7(3) . . ?
C31 C32 C33 113.8(3) . . ?
C34 C33 C32 114.7(4) . . ?
O5 C35 O6 124.0(4) . . ?
O5 C35 C8 123.1(4) . . ?
O6 C35 C8 112.9(4) . . ?
O6 C36 C37 109.8(3) . . ?
C36 C37 C38 109.2(3) . . ?
C37 C38 C39 116.4(3) . . ?
C40 C39 C38 111.5(3) . . ?
C39 C40 C41 115.6(3) . . ?
C40 C41 C42 113.6(3) . . ?
C43 C42 C41 114.1(3) . . ?
C44 C43 C42 113.7(3) . . ?
C43 C44 C45 113.5(3) . . ?
C46 C45 C44 114.0(3) . . ?
C47 C46 C45 113.4(3) . . ?
C48 C47 C46 113.8(3) . . ?
C47 C48 C49 113.6(3) . . ?
C50 C49 C48 113.9(3) . . ?
C49 C50 C51 113.8(4) . . ?
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 N2 1.973(3) . ?
Pt N1 1.991(3) . ?
Pt O2 2.000(2) . ?
Pt O1 2.007(3) . ?
S O8 1.419(9) . ?
S O9 1.436(7) . ?
S O7 1.540(16) . ?
S C52 1.809(11) . ?
C52 F1 1.329(9) . ?
C52 F3 1.334(10) . ?
C52 F2 1.369(15) . ?
SA O9A 1.23(3) . ?
SA O8A 1.421(17) . ?
SA O7A 1.50(2) . ?
SA C52A 1.77(3) . ?
C52A F3A 1.08(5) . ?
C52A F2A 1.32(3) . ?
C52A F1A 1.34(2) . ?
O1 C11 1.322(4) . ?
O2 C17 1.295(5) . ?
O3 C18 1.196(5) . ?
O4 C18 1.327(5) . ?
O4 C19 1.463(4) . ?
O5 C35 1.216(5) . ?
O6 C35 1.330(4) . ?
O6 C36 1.457(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.365(5) . ?
N2 C6 1.356(5) . ?
N2 C10 1.358(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.384(6) . ?
C3 C18 1.508(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.468(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.394(6) . ?
C8 C9 1.394(5) . ?
C8 C35 1.486(6) . ?
C9 C10 1.374(6) . ?
C11 C12 1.392(6) . ?
C11 C17 1.460(6) . ?
C12 C13 1.390(5) . ?
C13 C14 1.393(6) . ?
C14 C15 1.394(6) . ?
C15 C16 1.375(6) . ?
C16 C17 1.408(5) . ?
C19 C20 1.506(5) . ?
C20 C21 1.534(5) . ?
C21 C22 1.522(5) . ?
C22 C23 1.526(5) . ?
C23 C24 1.522(5) . ?
C24 C25 1.528(5) . ?
C25 C26 1.525(5) . ?
C26 C27 1.535(5) . ?
C27 C28 1.522(5) . ?
C28 C29 1.527(5) . ?
C29 C30 1.525(6) . ?
C30 C31 1.526(5) . ?
C31 C32 1.513(6) . ?
C32 C33 1.522(5) . ?
C33 C34 1.513(6) . ?
C36 C37 1.506(5) . ?
C37 C38 1.518(5) . ?
C38 C39 1.524(5) . ?
C39 C40 1.521(5) . ?
C40 C41 1.525(5) . ?
C41 C42 1.528(6) . ?
C42 C43 1.524(5) . ?
C43 C44 1.523(5) . ?
C44 C45 1.527(5) . ?
C45 C46 1.527(5) . ?
C46 C47 1.524(5) . ?
C47 C48 1.523(5) . ?
C48 C49 1.527(5) . ?
C49 C50 1.522(6) . ?
C50 C51 1.523(5) . ?
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
O10 H11W O8 0.995(10) 1.917(13) 2.909(7) 175(5) 1_565
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
O8 S C52 F1 60.7(8) . . . . ?
O9 S C52 F1 -58.9(8) . . . . ?
O7 S C52 F1 -180.0(8) . . . . ?
O8 S C52 F3 -57.3(6) . . . . ?
O9 S C52 F3 -177.0(6) . . . . ?
O7 S C52 F3 62.0(8) . . . . ?
O8 S C52 F2 -175.1(8) . . . . ?
O9 S C52 F2 65.2(9) . . . . ?
O7 S C52 F2 -55.8(10) . . . . ?
O9A SA C52A F3A 49(4) . . . . ?
O8A SA C52A F3A 172(3) . . . . ?
O7A SA C52A F3A -72(3) . . . . ?
O9A SA C52A F2A 175(2) . . . . ?
O8A SA C52A F2A -62(3) . . . . ?
O7A SA C52A F2A 54(2) . . . . ?
O9A SA C52A F1A -68(2) . . . . ?
O8A SA C52A F1A 54(2) . . . . ?
O7A SA C52A F1A 170.5(16) . . . . ?
N2 Pt O1 C11 -18(83) . . . . ?
N1 Pt O1 C11 176.6(3) . . . . ?
O2 Pt O1 C11 -4.8(3) . . . . ?
N2 Pt O2 C17 -177.0(3) . . . . ?
N1 Pt O2 C17 132(4) . . . . ?
O1 Pt O2 C17 3.0(3) . . . . ?
N2 Pt N1 C1 173.8(3) . . . . ?
O2 Pt N1 C1 -135(4) . . . . ?
O1 Pt N1 C1 -6.2(3) . . . . ?
N2 Pt N1 C5 -5.9(3) . . . . ?
O2 Pt N1 C5 45(5) . . . . ?
O1 Pt N1 C5 174.1(3) . . . . ?
N1 Pt N2 C6 6.3(3) . . . . ?
O2 Pt N2 C6 -172.3(3) . . . . ?
O1 Pt N2 C6 -159(100) . . . . ?
N1 Pt N2 C10 -173.2(4) . . . . ?
O2 Pt N2 C10 8.2(4) . . . . ?
O1 Pt N2 C10 21(84) . . . . ?
C5 N1 C1 C2 -0.2(6) . . . . ?
Pt N1 C1 C2 -179.8(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C18 176.9(4) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C18 C3 C4 C5 -174.8(4) . . . . ?
C1 N1 C5 C4 2.3(6) . . . . ?
Pt N1 C5 C4 -178.0(3) . . . . ?
C1 N1 C5 C6 -175.1(4) . . . . ?
Pt N1 C5 C6 4.6(5) . . . . ?
C3 C4 C5 N1 -3.3(6) . . . . ?
C3 C4 C5 C6 173.8(4) . . . . ?
C10 N2 C6 C7 0.0(6) . . . . ?
Pt N2 C6 C7 -179.5(3) . . . . ?
C10 N2 C6 C5 173.9(4) . . . . ?
Pt N2 C6 C5 -5.6(5) . . . . ?
N1 C5 C6 N2 0.6(5) . . . . ?
C4 C5 C6 N2 -176.7(4) . . . . ?
N1 C5 C6 C7 174.2(4) . . . . ?
C4 C5 C6 C7 -3.1(7) . . . . ?
N2 C6 C7 C8 1.8(6) . . . . ?
C5 C6 C7 C8 -171.4(4) . . . . ?
C6 C7 C8 C9 -2.3(6) . . . . ?
C6 C7 C8 C35 178.8(4) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C35 C8 C9 C10 -179.9(4) . . . . ?
C6 N2 C10 C9 -1.2(6) . . . . ?
Pt N2 C10 C9 178.3(3) . . . . ?
C8 C9 C10 N2 0.6(7) . . . . ?
Pt O1 C11 C12 -172.4(3) . . . . ?
Pt O1 C11 C17 5.6(4) . . . . ?
O1 C11 C12 C13 176.3(4) . . . . ?
C17 C11 C12 C13 -1.5(8) . . . . ?
C11 C12 C13 C14 5.7(8) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 C16 -6.0(8) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
Pt O2 C17 C16 -179.6(3) . . . . ?
Pt O2 C17 C11 -0.9(5) . . . . ?
C15 C16 C17 O2 -174.5(4) . . . . ?
C15 C16 C17 C11 7.0(8) . . . . ?
O1 C11 C17 O2 -3.2(6) . . . . ?
C12 C11 C17 O2 174.6(4) . . . . ?
O1 C11 C17 C16 175.4(4) . . . . ?
C12 C11 C17 C16 -6.8(7) . . . . ?
C19 O4 C18 O3 -2.8(6) . . . . ?
C19 O4 C18 C3 176.2(3) . . . . ?
C4 C3 C18 O3 179.7(4) . . . . ?
C2 C3 C18 O3 2.5(6) . . . . ?
C4 C3 C18 O4 0.7(6) . . . . ?
C2 C3 C18 O4 -176.5(4) . . . . ?
C18 O4 C19 C20 172.0(4) . . . . ?
O4 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 173.6(4) . . . . ?
C20 C21 C22 C23 171.9(4) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 C25 177.7(4) . . . . ?
C23 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 179.9(4) . . . . ?
C26 C27 C28 C29 179.6(4) . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 179.9(4) . . . . ?
C29 C30 C31 C32 -179.5(4) . . . . ?
C30 C31 C32 C33 -179.5(4) . . . . ?
C31 C32 C33 C34 -178.7(4) . . . . ?
C36 O6 C35 O5 -2.7(6) . . . . ?
C36 O6 C35 C8 177.5(3) . . . . ?
C9 C8 C35 O5 -21.5(7) . . . . ?
C7 C8 C35 O5 157.5(4) . . . . ?
C9 C8 C35 O6 158.4(4) . . . . ?
C7 C8 C35 O6 -22.7(6) . . . . ?
C35 O6 C36 C37 171.6(4) . . . . ?
O6 C36 C37 C38 168.8(3) . . . . ?
C36 C37 C38 C39 -177.3(4) . . . . ?
C37 C38 C39 C40 176.2(4) . . . . ?
C38 C39 C40 C41 -179.4(4) . . . . ?
C39 C40 C41 C42 178.5(4) . . . . ?
C40 C41 C42 C43 -178.9(4) . . . . ?
C41 C42 C43 C44 179.4(4) . . . . ?
C42 C43 C44 C45 -178.8(4) . . . . ?
C43 C44 C45 C46 179.6(4) . . . . ?
C44 C45 C46 C47 180.0(4) . . . . ?
C45 C46 C47 C48 179.6(4) . . . . ?
C46 C47 C48 C49 -179.0(4) . . . . ?
C47 C48 C49 C50 179.9(4) . . . . ?
C48 C49 C50 C51 -178.8(4) . . . . ?
