#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:03:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178833 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/87/4108784.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_4108784
loop_
_publ_author_name
'Jennifer L. McBee'
'Alexis T. Bell'
'T. Don Tilley'
_publ_section_title
;
 Mechanistic Studies of the Hydroamination of Norbornene with
 Electrophilic Platinum Complexes: The Role of Proton Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16562
_journal_page_last               16571
_journal_paper_doi               10.1021/ja8030104
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C56 H76 N6 O4 Pt2 S2, C2 F6 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C59 H78 Cl2 F6 N6 O10 Pt2 S4'
_chemical_formula_weight         1734.6
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.69(3)
_cell_angle_beta                 106.84(3)
_cell_angle_gamma                96.14(2)
_cell_formula_units_Z            2
_cell_length_a                   11.779(3)
_cell_length_b                   16.296(4)
_cell_length_c                   20.316(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.24
_cell_volume                     3614(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω/2θ-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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20696
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs, 2004'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.414
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+12.1939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                10287
_reflns_number_total             12158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8030104_si_003.cif
_cod_data_source_block           bubpyso0
_cod_original_cell_volume        3613.7(19)
_cod_database_code               4108784
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
Pt1 Pt 0.961295(19) 0.435839(14) 0.543372(11) 0.02559(8) Uani 1 1 d . . .
Pt2 Pt 0.87758(2) -0.068061(15) -0.035712(12) 0.03147(9) Uani 1 1 d . . .
Cl1 Cl 0.5956(4) -0.0890(2) 0.0525(2) 0.1191(12) Uani 1 1 d . . .
Cl2 Cl 0.4909(4) -0.2631(3) 0.0192(3) 0.174(2) Uani 1 1 d . . .
S1 S 1.15173(14) 0.39566(10) 0.46537(8) 0.0330(3) Uani 1 1 d . . .
S2 S 1.39516(14) 0.56800(11) 0.68455(8) 0.0366(4) Uani 1 1 d . . .
S3 S 0.87991(16) 0.11602(11) 0.04503(10) 0.0424(4) Uani 1 1 d . . .
S4 S 0.79561(16) 0.18782(11) -0.17099(9) 0.0416(4) Uani 1 1 d . A .
F1 F 1.5211(6) 0.6812(5) 0.6465(5) 0.118(3) Uani 1 1 d . . .
F2 F 1.5254(5) 0.5540(6) 0.6005(3) 0.111(3) Uani 1 1 d . . .
F3 F 1.6272(4) 0.6095(4) 0.7103(3) 0.0823(18) Uani 1 1 d . . .
F4 F 0.7745(10) 0.2952(7) -0.0628(5) 0.061(3) Uiso 0.50 1 d P A 1
F5 F 0.9262(10) 0.3277(7) -0.0884(6) 0.066(3) Uiso 0.50 1 d P A 1
F6 F 0.7800(10) 0.3452(7) -0.1651(6) 0.057(3) Uiso 0.50 1 d P A 1
F4A F 0.8318(13) 0.3109(8) -0.0610(7) 0.080(3) Uiso 0.50 1 d P A 2
F5A F 0.9504(9) 0.3302(6) -0.1145(6) 0.058(3) Uiso 0.50 1 d P A 2
F6A F 0.7451(9) 0.3430(6) -0.1487(5) 0.056(3) Uiso 0.50 1 d P A 2
O1 O 1.2787(4) 0.4188(3) 0.4806(2) 0.0428(12) Uani 1 1 d . . .
O2 O 1.1065(5) 0.3172(3) 0.4784(3) 0.0461(12) Uani 1 1 d . . .
O3 O 1.4129(4) 0.6258(3) 0.7502(2) 0.0432(12) Uani 1 1 d . . .
O4 O 1.2955(4) 0.5788(3) 0.6273(2) 0.0448(12) Uani 1 1 d . . .
O5 O 1.4053(5) 0.4826(3) 0.6886(3) 0.0579(15) Uani 1 1 d . . .
O6 O 0.7584(4) 0.0743(3) 0.0317(3) 0.0516(13) Uani 1 1 d . . .
O7 O 0.8991(6) 0.2032(3) 0.0411(3) 0.0592(15) Uani 1 1 d . . .
O8 O 0.6718(5) 0.1587(4) -0.1781(3) 0.0642(16) Uani 1 1 d . . .
O9 O 0.8176(5) 0.1974(4) -0.2346(3) 0.0566(14) Uani 1 1 d . . .
O10 O 0.8824(5) 0.1487(3) -0.1269(3) 0.0478(12) Uani 1 1 d . . .
N1 N 1.0376(4) 0.3659(3) 0.6104(2) 0.0276(11) Uani 1 1 d . . .
N2 N 0.8160(4) 0.3838(3) 0.5634(3) 0.0289(11) Uani 1 1 d . . .
N3 N 1.1063(4) 0.4764(3) 0.5134(2) 0.0267(11) Uani 1 1 d D . .
H3 H 1.172(4) 0.495(4) 0.5535(19) 0.032 Uiso 1 1 d D . .
N4 N 0.7077(5) -0.0758(3) -0.0986(3) 0.0357(13) Uani 1 1 d . . .
N5 N 0.8136(5) -0.1918(3) -0.0482(3) 0.0350(12) Uani 1 1 d . . .
N6 N 0.9392(5) 0.0607(3) -0.0130(3) 0.0336(12) Uani 1 1 d D . .
H6 H 0.923(6) 0.089(4) -0.049(3) 0.040 Uiso 1 1 d D . .
C1 C 1.1565(5) 0.3660(4) 0.6341(3) 0.0323(14) Uani 1 1 d . . .
H1A H 1.2083 0.3959 0.6151 0.039 Uiso 1 1 calc R . .
C2 C 1.2052(6) 0.3234(5) 0.6856(4) 0.0411(17) Uani 1 1 d . . .
H2A H 1.2899 0.3253 0.7019 0.049 Uiso 1 1 calc R . .
C3 C 1.1327(6) 0.2783(5) 0.7137(4) 0.0441(18) Uani 1 1 d . B .
C4 C 1.0100(6) 0.2799(4) 0.6890(4) 0.0384(16) Uani 1 1 d . . .
H4A H 0.9563 0.2501 0.7069 0.046 Uiso 1 1 calc R . .
C5 C 0.9656(5) 0.3250(4) 0.6382(3) 0.0293(13) Uani 1 1 d . . .
C6 C 0.8367(6) 0.3316(4) 0.6098(3) 0.0310(14) Uani 1 1 d . . .
C7 C 0.7446(6) 0.2896(4) 0.6262(3) 0.0337(14) Uani 1 1 d . . .
H7A H 0.7622 0.2551 0.6595 0.040 Uiso 1 1 calc R . .
C8 C 0.6242(6) 0.2975(4) 0.5939(3) 0.0365(15) Uani 1 1 d . . .
C9 C 0.6068(6) 0.3507(4) 0.5461(4) 0.0378(15) Uani 1 1 d . . .
H9A H 0.5276 0.3587 0.5231 0.045 Uiso 1 1 calc R . .
C10 C 0.7016(6) 0.3909(4) 0.5323(3) 0.0358(15) Uani 1 1 d . . .
H10A H 0.6860 0.4257 0.4991 0.043 Uiso 1 1 calc R . .
C11 C 1.1857(7) 0.2309(7) 0.7715(5) 0.069(3) Uani 1 1 d . . .
C12 C 1.179(2) 0.2752(15) 0.8424(12) 0.081(6) Uiso 0.50 1 d P B 1
H12A H 1.2131 0.3355 0.8522 0.121 Uiso 0.50 1 calc PR B 1
H12B H 1.2259 0.2497 0.8793 0.121 Uiso 0.50 1 calc PR B 1
H12C H 1.0954 0.2690 0.8416 0.121 Uiso 0.50 1 calc PR B 1
C13 C 1.3126(13) 0.2132(9) 0.7741(8) 0.040(3) Uiso 0.50 1 d P B 1
H13A H 1.3684 0.2671 0.7875 0.060 Uiso 0.50 1 calc PR B 1
H13B H 1.3104 0.1821 0.7274 0.060 Uiso 0.50 1 calc PR B 1
H13C H 1.3397 0.1793 0.8089 0.060 Uiso 0.50 1 calc PR B 1
C14 C 1.106(2) 0.1336(14) 0.7412(12) 0.080(6) Uiso 0.50 1 d P B 1
H14A H 1.0225 0.1355 0.7394 0.120 Uiso 0.50 1 calc PR B 1
H14B H 1.1402 0.0974 0.7727 0.120 Uiso 0.50 1 calc PR B 1
H14C H 1.1089 0.1106 0.6937 0.120 Uiso 0.50 1 calc PR B 1
C12A C 1.306(2) 0.2970(17) 0.8283(14) 0.105(8) Uiso 0.50 1 d P B 2
H12D H 1.2868 0.3541 0.8379 0.158 Uiso 0.50 1 calc PR B 2
H12E H 1.3724 0.2981 0.8080 0.158 Uiso 0.50 1 calc PR B 2
H12F H 1.3308 0.2778 0.8725 0.158 Uiso 0.50 1 calc PR B 2
C13A C 1.239(3) 0.168(2) 0.7477(18) 0.137(11) Uiso 0.50 1 d P B 2
H13D H 1.3039 0.1914 0.7321 0.205 Uiso 0.50 1 calc PR B 2
H13E H 1.1791 0.1270 0.7080 0.205 Uiso 0.50 1 calc PR B 2
H13F H 1.2717 0.1395 0.7858 0.205 Uiso 0.50 1 calc PR B 2
C14A C 1.1238(18) 0.2265(13) 0.8212(10) 0.065(5) Uiso 0.50 1 d P B 2
H14D H 1.1120 0.2834 0.8406 0.097 Uiso 0.50 1 calc PR B 2
H14E H 1.1712 0.2033 0.8594 0.097 Uiso 0.50 1 calc PR B 2
H14F H 1.0454 0.1897 0.7979 0.097 Uiso 0.50 1 calc PR B 2
C15 C 0.5233(6) 0.2511(5) 0.6120(4) 0.0409(16) Uani 1 1 d . . .
C16 C 0.3997(6) 0.2678(6) 0.5706(4) 0.051(2) Uani 1 1 d . . .
H16A H 0.3850 0.2471 0.5199 0.077 Uiso 1 1 calc R . .
H16B H 0.3985 0.3288 0.5808 0.077 Uiso 1 1 calc R . .
H16C H 0.3369 0.2382 0.5847 0.077 Uiso 1 1 calc R . .
C17 C 0.5292(9) 0.1575(6) 0.5975(7) 0.089(4) Uani 1 1 d . . .
H17A H 0.5173 0.1365 0.5472 0.134 Uiso 1 1 calc R . .
H17B H 0.4660 0.1269 0.6107 0.134 Uiso 1 1 calc R . .
H17C H 0.6081 0.1485 0.6254 0.134 Uiso 1 1 calc R . .
C18 C 0.5432(7) 0.2848(8) 0.6914(4) 0.073(3) Uani 1 1 d . . .
H18A H 0.5395 0.3455 0.7006 0.110 Uiso 1 1 calc R . .
H18B H 0.6223 0.2758 0.7190 0.110 Uiso 1 1 calc R . .
H18C H 0.4803 0.2544 0.7050 0.110 Uiso 1 1 calc R . .
C19 C 1.0778(6) 0.3965(4) 0.3770(3) 0.0313(14) Uani 1 1 d . . .
C20 C 0.9551(6) 0.3719(4) 0.3479(4) 0.0390(16) Uani 1 1 d . . .
H20A H 0.9092 0.3499 0.3742 0.047 Uiso 1 1 calc R . .
C21 C 0.8997(6) 0.3796(5) 0.2803(4) 0.0436(17) Uani 1 1 d . . .
H21A H 0.8147 0.3638 0.2609 0.052 Uiso 1 1 calc R . .
C22 C 0.9633(6) 0.4096(5) 0.2395(3) 0.0424(17) Uani 1 1 d . . .
C23 C 1.0887(6) 0.4314(5) 0.2688(4) 0.0460(18) Uani 1 1 d . . .
H23A H 1.1349 0.4504 0.2414 0.055 Uiso 1 1 calc R . .
C24 C 1.1463(6) 0.4257(5) 0.3376(4) 0.0400(16) Uani 1 1 d . . .
H24A H 1.2313 0.4413 0.3575 0.048 Uiso 1 1 calc R . .
C25 C 0.8979(8) 0.4257(6) 0.1664(4) 0.060(2) Uani 1 1 d . . .
C26 C 0.9786(9) 0.4281(7) 0.1210(4) 0.071(3) Uani 1 1 d . . .
H26A H 1.0499 0.4718 0.1457 0.107 Uiso 1 1 calc R . .
H26B H 0.9348 0.4413 0.0763 0.107 Uiso 1 1 calc R . .
H26C H 1.0034 0.3728 0.1114 0.107 Uiso 1 1 calc R . .
C27 C 0.7860(8) 0.3569(7) 0.1270(4) 0.077(3) Uani 1 1 d . . .
H27A H 0.7319 0.3561 0.1556 0.116 Uiso 1 1 calc R . .
H27B H 0.8109 0.3014 0.1185 0.116 Uiso 1 1 calc R . .
H27C H 0.7439 0.3694 0.0817 0.116 Uiso 1 1 calc R . .
C28 C 0.8554(13) 0.5111(8) 0.1800(5) 0.107(5) Uani 1 1 d . . .
H28A H 0.8030 0.5090 0.2096 0.160 Uiso 1 1 calc R . .
H28B H 0.8107 0.5228 0.1349 0.160 Uiso 1 1 calc R . .
H28C H 0.9254 0.5561 0.2043 0.160 Uiso 1 1 calc R . .
C29 C 1.5236(7) 0.6046(7) 0.6592(5) 0.064(2) Uani 1 1 d . . .
C30 C 0.6634(6) -0.0120(4) -0.1241(4) 0.0408(16) Uani 1 1 d . . .
H30A H 0.7108 0.0431 -0.1083 0.049 Uiso 1 1 calc R . .
C31 C 0.5494(6) -0.0245(5) -0.1734(4) 0.0421(17) Uani 1 1 d . . .
H31A H 0.5205 0.0222 -0.1906 0.051 Uiso 1 1 calc R . .
C32 C 0.4774(6) -0.1032(5) -0.1977(4) 0.0407(16) Uani 1 1 d . . .
C33 C 0.5270(6) -0.1695(4) -0.1728(3) 0.0385(16) Uani 1 1 d . . .
H33A H 0.4822 -0.2254 -0.1895 0.046 Uiso 1 1 calc R . .
C34 C 0.6418(6) -0.1550(4) -0.1237(3) 0.0344(14) Uani 1 1 d . . .
C35 C 0.6995(6) -0.2209(4) -0.0937(3) 0.0329(14) Uani 1 1 d . . .
C36 C 0.6456(6) -0.3034(4) -0.1057(3) 0.0345(15) Uani 1 1 d . . .
H36A H 0.5676 -0.3224 -0.1393 0.041 Uiso 1 1 calc R . .
C37 C 0.7028(6) -0.3596(4) -0.0698(3) 0.0384(15) Uani 1 1 d . . .
C38 C 0.8180(7) -0.3267(4) -0.0217(4) 0.0447(18) Uani 1 1 d . . .
H38A H 0.8609 -0.3620 0.0052 0.054 Uiso 1 1 calc R . .
C39 C 0.8691(6) -0.2452(4) -0.0129(4) 0.0396(16) Uani 1 1 d . . .
H39A H 0.9477 -0.2252 0.0198 0.048 Uiso 1 1 calc R . .
C40 C 0.3486(7) -0.1187(5) -0.2488(4) 0.053(2) Uani 1 1 d . . .
C41 C 0.3146(9) -0.0386(6) -0.2698(7) 0.103(5) Uani 1 1 d . . .
H41A H 0.3694 -0.0173 -0.2934 0.155 Uiso 1 1 calc R . .
H41B H 0.3204 0.0042 -0.2276 0.155 Uiso 1 1 calc R . .
H41C H 0.2318 -0.0505 -0.3021 0.155 Uiso 1 1 calc R . .
C42 C 0.2639(8) -0.1517(8) -0.2120(6) 0.087(3) Uani 1 1 d . . .
H42A H 0.1807 -0.1617 -0.2435 0.131 Uiso 1 1 calc R . .
H42B H 0.2722 -0.1099 -0.1687 0.131 Uiso 1 1 calc R . .
H42C H 0.2842 -0.2050 -0.1999 0.131 Uiso 1 1 calc R . .
C43 C 0.3359(8) -0.1848(6) -0.3146(4) 0.066(2) Uani 1 1 d . . .
H43A H 0.3900 -0.1642 -0.3389 0.099 Uiso 1 1 calc R . .
H43B H 0.2526 -0.1955 -0.3460 0.099 Uiso 1 1 calc R . .
H43C H 0.3570 -0.2374 -0.3015 0.099 Uiso 1 1 calc R . .
C44 C 0.6438(6) -0.4520(4) -0.0838(4) 0.0423(17) Uani 1 1 d . . .
C45 C 0.6411(8) -0.4968(5) -0.1577(4) 0.058(2) Uani 1 1 d . . .
H45A H 0.7236 -0.4943 -0.1596 0.087 Uiso 1 1 calc R . .
H45B H 0.5953 -0.4687 -0.1928 0.087 Uiso 1 1 calc R . .
H45C H 0.6027 -0.5562 -0.1681 0.087 Uiso 1 1 calc R . .
C46 C 0.5144(9) -0.4582(6) -0.0844(7) 0.079(3) Uani 1 1 d . . .
H46A H 0.5121 -0.4307 -0.0377 0.119 Uiso 1 1 calc R . .
H46B H 0.4772 -0.5180 -0.0960 0.119 Uiso 1 1 calc R . .
H46C H 0.4701 -0.4300 -0.1199 0.119 Uiso 1 1 calc R . .
C47 C 0.7120(8) -0.4977(5) -0.0315(4) 0.060(2) Uani 1 1 d . . .
H47A H 0.7957 -0.4928 -0.0313 0.091 Uiso 1 1 calc R . .
H47B H 0.6749 -0.5576 -0.0448 0.091 Uiso 1 1 calc R . .
H47C H 0.7098 -0.4723 0.0157 0.091 Uiso 1 1 calc R . .
C48 C 0.9695(6) 0.1075(5) 0.1283(4) 0.0420(16) Uani 1 1 d . . .
C49 C 1.0462(7) 0.1799(5) 0.1746(4) 0.055(2) Uani 1 1 d . . .
H49A H 1.0474 0.2328 0.1614 0.066 Uiso 1 1 calc R . .
C50 C 1.1191(8) 0.1741(7) 0.2387(4) 0.065(2) Uani 1 1 d . . .
H50A H 1.1703 0.2236 0.2699 0.078 Uiso 1 1 calc R . .
C51 C 1.1204(8) 0.0971(6) 0.2596(4) 0.060(2) Uani 1 1 d . C .
C52 C 1.0423(8) 0.0280(6) 0.2135(4) 0.058(2) Uani 1 1 d . . .
H52A H 1.0415 -0.0250 0.2267 0.069 Uiso 1 1 calc R . .
C53 C 0.9640(7) 0.0317(5) 0.1483(4) 0.0486(18) Uani 1 1 d . . .
H53A H 0.9085 -0.0169 0.1186 0.058 Uiso 1 1 calc R . .
C54 C 1.2063(10) 0.0910(7) 0.3309(5) 0.078(3) Uani 1 1 d . . .
C55 C 1.264(3) 0.0195(18) 0.3270(14) 0.102(8) Uiso 0.50 1 d P C 1
H55A H 1.3054 0.0189 0.2916 0.153 Uiso 0.50 1 calc PR C 1
H55B H 1.2034 -0.0321 0.3134 0.153 Uiso 0.50 1 calc PR C 1
H55C H 1.3221 0.0221 0.3731 0.153 Uiso 0.50 1 calc PR C 1
C56 C 1.318(2) 0.1740(15) 0.3613(13) 0.088(6) Uiso 0.50 1 d P C 1
H56A H 1.2847 0.2261 0.3705 0.133 Uiso 0.50 1 calc PR C 1
H56B H 1.3590 0.1770 0.3260 0.133 Uiso 0.50 1 calc PR C 1
H56C H 1.3750 0.1678 0.4051 0.133 Uiso 0.50 1 calc PR C 1
C57 C 1.1466(19) 0.1094(14) 0.3860(10) 0.068(5) Uiso 0.50 1 d P C 1
H57A H 1.1302 0.1676 0.3908 0.102 Uiso 0.50 1 calc PR C 1
H57B H 1.1997 0.1031 0.4312 0.102 Uiso 0.50 1 calc PR C 1
H57C H 1.0708 0.0697 0.3723 0.102 Uiso 0.50 1 calc PR C 1
C55A C 1.163(2) -0.0014(15) 0.3493(12) 0.086(6) Uiso 0.50 1 d P C 2
H55D H 1.0789 -0.0055 0.3489 0.129 Uiso 0.50 1 calc PR C 2
H55E H 1.2143 -0.0042 0.3960 0.129 Uiso 0.50 1 calc PR C 2
H55F H 1.1695 -0.0485 0.3136 0.129 Uiso 0.50 1 calc PR C 2
C56A C 1.321(2) 0.0739(18) 0.3235(14) 0.098(7) Uiso 0.50 1 d P C 2
H56D H 1.3547 0.1177 0.3039 0.147 Uiso 0.50 1 calc PR C 2
H56E H 1.3093 0.0183 0.2918 0.147 Uiso 0.50 1 calc PR C 2
H56F H 1.3770 0.0742 0.3699 0.147 Uiso 0.50 1 calc PR C 2
C57A C 1.202(3) 0.157(2) 0.3888(17) 0.124(10) Uiso 0.50 1 d P C 2
H57D H 1.2356 0.2122 0.3840 0.186 Uiso 0.50 1 calc PR C 2
H57E H 1.2489 0.1460 0.4338 0.186 Uiso 0.50 1 calc PR C 2
H57F H 1.1181 0.1565 0.3877 0.186 Uiso 0.50 1 calc PR C 2
C58 C 0.8244(9) 0.2947(6) -0.1213(5) 0.068(3) Uani 1 1 d . . .
C59 C 0.4678(10) -0.1631(8) 0.0453(7) 0.100(4) Uani 1 1 d . . .
H59A H 0.4534 -0.1562 0.0915 0.120 Uiso 1 1 calc R . .
H59B H 0.3957 -0.1525 0.0105 0.120 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'
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'
F F 0.0171 0.0103 '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
N2 Pt1 N1 79.64(19) . .
N2 Pt1 N3 173.2(2) . .
N1 Pt1 N3 99.92(19) . .
N2 Pt1 N3 102.42(19) . 2_766
N1 Pt1 N3 171.5(2) . 2_766
N3 Pt1 N3 79.0(2) . 2_766
N2 Pt1 Pt1 141.26(14) . 2_766
N1 Pt1 Pt1 139.08(14) . 2_766
N3 Pt1 Pt1 39.78(13) . 2_766
N3 Pt1 Pt1 39.24(13) 2_766 2_766
N4 Pt2 N5 79.6(2) . .
N4 Pt2 N6 101.1(2) . .
N5 Pt2 N6 174.0(2) . .
N4 Pt2 N6 169.9(2) . 2_755
N5 Pt2 N6 102.3(2) . 2_755
N6 Pt2 N6 78.0(2) . 2_755
N4 Pt2 Pt2 139.40(15) . 2_755
N5 Pt2 Pt2 140.87(15) . 2_755
N6 Pt2 Pt2 39.16(14) . 2_755
N6 Pt2 Pt2 38.88(14) 2_755 2_755
O1 S1 O2 118.7(3) . .
O1 S1 N3 106.8(3) . .
O2 S1 N3 108.5(3) . .
O1 S1 C19 109.5(3) . .
O2 S1 C19 108.1(3) . .
N3 S1 C19 104.2(3) . .
O5 S2 O3 115.6(3) . .
O5 S2 O4 115.7(3) . .
O3 S2 O4 113.7(3) . .
O5 S2 C29 104.3(4) . .
O3 S2 C29 103.1(4) . .
O4 S2 C29 102.0(3) . .
O7 S3 O6 118.5(4) . .
O7 S3 N6 107.2(3) . .
O6 S3 N6 108.6(3) . .
O7 S3 C48 108.2(3) . .
O6 S3 C48 109.1(3) . .
N6 S3 C48 104.5(3) . .
O9 S4 O10 114.7(3) . .
O9 S4 O8 115.2(4) . .
O10 S4 O8 115.1(3) . .
O9 S4 C58 102.7(4) . .
O10 S4 C58 103.1(3) . .
O8 S4 C58 103.5(4) . .
C5 N1 C1 119.1(5) . .
C5 N1 Pt1 116.6(4) . .
C1 N1 Pt1 123.9(4) . .
C10 N2 C6 117.8(5) . .
C10 N2 Pt1 126.1(4) . .
C6 N2 Pt1 116.0(4) . .
S1 N3 Pt1 113.1(3) . .
S1 N3 Pt1 113.8(2) . 2_766
Pt1 N3 Pt1 101.0(2) . 2_766
S1 N3 H3 103(4) . .
Pt1 N3 H3 108(4) . .
Pt1 N3 H3 118(4) 2_766 .
C30 N4 C34 119.0(5) . .
C30 N4 Pt2 124.7(4) . .
C34 N4 Pt2 115.5(4) . .
C39 N5 C35 117.9(5) . .
C39 N5 Pt2 126.0(4) . .
C35 N5 Pt2 116.0(4) . .
S3 N6 Pt2 112.1(3) . .
S3 N6 Pt2 109.1(3) . 2_755
Pt2 N6 Pt2 102.0(2) . 2_755
S3 N6 H6 101(4) . .
Pt2 N6 H6 120(4) . .
Pt2 N6 H6 113(4) 2_755 .
N1 C1 C2 121.4(6) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C3 C2 C1 120.9(6) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
C2 C3 C4 116.7(6) . .
C2 C3 C11 121.5(6) . .
C4 C3 C11 121.8(6) . .
C5 C4 C3 120.2(6) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N1 C5 C4 121.6(6) . .
N1 C5 C6 114.4(5) . .
C4 C5 C6 123.9(5) . .
N2 C6 C7 121.9(6) . .
N2 C6 C5 113.1(5) . .
C7 C6 C5 124.9(5) . .
C6 C7 C8 120.4(6) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
C9 C8 C7 115.9(6) . .
C9 C8 C15 123.9(6) . .
C7 C8 C15 120.2(6) . .
C10 C9 C8 121.0(6) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
N2 C10 C9 123.0(6) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C13A C11 C14A 123.3(18) . .
C13A C11 C12 136.3(18) . .
C14A C11 C12 36.4(10) . .
C13A C11 C13 40.6(15) . .
C14A C11 C13 130.0(11) . .
C12 C11 C13 113.0(12) . .
C13A C11 C3 111.7(17) . .
C14A C11 C3 116.0(10) . .
C12 C11 C3 111.2(11) . .
C13 C11 C3 112.6(8) . .
C13A C11 C14 61.5(17) . .
C14A C11 C14 78.3(12) . .
C12 C11 C14 113.9(13) . .
C13 C11 C14 101.0(11) . .
C3 C11 C14 104.4(10) . .
C13A C11 C12A 99.9(19) . .
C14A C11 C12A 95.1(14) . .
C12 C11 C12A 60.9(13) . .
C13 C11 C12A 60.2(11) . .
C3 C11 C12A 105.7(12) . .
C14 C11 C12A 149.1(13) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
C11 C12A H12D 109.5 . .
C11 C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C11 C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C11 C13A H13D 109.5 . .
C11 C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C11 C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C11 C14A H14D 109.5 . .
C11 C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C11 C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C8 C15 C17 108.6(6) . .
C8 C15 C16 111.7(6) . .
C17 C15 C16 111.1(7) . .
C8 C15 C18 107.7(6) . .
C17 C15 C18 109.7(8) . .
C16 C15 C18 107.9(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.6(6) . .
C20 C19 S1 121.0(5) . .
C24 C19 S1 118.3(5) . .
C21 C20 C19 119.2(6) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C20 C21 C22 122.3(6) . .
C20 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C21 C22 C23 117.9(6) . .
C21 C22 C25 121.3(7) . .
C23 C22 C25 120.6(7) . .
C24 C23 C22 120.6(7) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C19 119.2(6) . .
C23 C24 H24A 120.4 . .
C19 C24 H24A 120.4 . .
C26 C25 C28 110.0(9) . .
C26 C25 C27 109.0(7) . .
C28 C25 C27 108.0(9) . .
C26 C25 C22 112.3(7) . .
C28 C25 C22 106.7(6) . .
C27 C25 C22 110.6(8) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
F1 C29 F2 106.6(8) . .
F1 C29 F3 106.6(9) . .
F2 C29 F3 109.0(7) . .
F1 C29 S2 111.8(6) . .
F2 C29 S2 111.1(7) . .
F3 C29 S2 111.5(6) . .
N4 C30 C31 121.4(6) . .
N4 C30 H30A 119.3 . .
C31 C30 H30A 119.3 . .
C32 C31 C30 121.4(6) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C31 C32 C33 116.4(6) . .
C31 C32 C40 123.0(7) . .
C33 C32 C40 120.6(6) . .
C32 C33 C34 120.8(6) . .
C32 C33 H33A 119.6 . .
C34 C33 H33A 119.6 . .
N4 C34 C33 120.9(6) . .
N4 C34 C35 114.9(5) . .
C33 C34 C35 124.2(6) . .
N5 C35 C36 121.4(6) . .
N5 C35 C34 113.5(5) . .
C36 C35 C34 125.0(6) . .
C35 C36 C37 121.2(6) . .
C35 C36 H36A 119.4 . .
C37 C36 H36A 119.4 . .
C36 C37 C38 115.8(6) . .
C36 C37 C44 121.4(6) . .
C38 C37 C44 122.8(6) . .
C39 C38 C37 120.9(6) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
N5 C39 C38 122.7(6) . .
N5 C39 H39A 118.6 . .
C38 C39 H39A 118.6 . .
C41 C40 C43 108.9(8) . .
C41 C40 C42 109.6(9) . .
C43 C40 C42 108.6(8) . .
C41 C40 C32 111.5(7) . .
C43 C40 C32 110.3(7) . .
C42 C40 C32 107.9(7) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C47 C44 C46 110.2(7) . .
C47 C44 C37 112.3(6) . .
C46 C44 C37 110.9(6) . .
C47 C44 C45 108.3(7) . .
C46 C44 C45 106.8(7) . .
C37 C44 C45 108.0(6) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C53 C48 C49 120.2(7) . .
C53 C48 S3 120.9(6) . .
C49 C48 S3 118.8(6) . .
C50 C49 C48 119.8(8) . .
C50 C49 H49A 120.1 . .
C48 C49 H49A 120.1 . .
C49 C50 C51 121.6(8) . .
C49 C50 H50A 119.2 . .
C51 C50 H50A 119.2 . .
C52 C51 C50 117.0(8) . .
C52 C51 C54 122.0(9) . .
C50 C51 C54 121.0(9) . .
C51 C52 C53 123.1(8) . .
C51 C52 H52A 118.4 . .
C53 C52 H52A 118.4 . .
C48 C53 C52 118.1(8) . .
C48 C53 H53A 120.9 . .
C52 C53 H53A 120.9 . .
C55 C54 C56A 44.4(13) . .
C55 C54 C57A 133.9(18) . .
C56A C54 C57A 120.6(19) . .
C55 C54 C57 118.8(16) . .
C56A C54 C57 140.5(15) . .
C57A C54 C57 37.1(13) . .
C55 C54 C51 113.7(13) . .
C56A C54 C51 110.3(12) . .
C57A C54 C51 112.1(15) . .
C57 C54 C51 109.1(11) . .
C55 C54 C56 105.1(16) . .
C56A C54 C56 64.7(14) . .
C57A C54 C56 62.8(16) . .
C57 C54 C56 98.8(13) . .
C51 C54 C56 109.9(11) . .
C55 C54 C55A 53.9(14) . .
C56A C54 C55A 97.5(15) . .
C57A C54 C55A 105.7(17) . .
C57 C54 C55A 72.2(13) . .
C51 C54 C55A 109.1(11) . .
C56 C54 C55A 140.7(13) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
C54 C55A H55D 109.5 . .
C54 C55A H55E 109.5 . .
H55D C55A H55E 109.5 . .
C54 C55A H55F 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
C54 C56A H56D 109.5 . .
C54 C56A H56E 109.5 . .
H56D C56A H56E 109.5 . .
C54 C56A H56F 109.5 . .
H56D C56A H56F 109.5 . .
H56E C56A H56F 109.5 . .
C54 C57A H57D 109.5 . .
C54 C57A H57E 109.5 . .
H57D C57A H57E 109.5 . .
C54 C57A H57F 109.5 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
F4A C58 F5 72.3(10) . .
F4A C58 F6A 102.4(11) . .
F5 C58 F6A 119.0(10) . .
F4A C58 F6 122.0(11) . .
F5 C58 F6 106.3(10) . .
F6A C58 F6 25.8(5) . .
F4A C58 F4 27.2(7) . .
F5 C58 F4 99.5(10) . .
F6A C58 F4 90.0(9) . .
F6 C58 F4 115.1(9) . .
F4A C58 F5A 98.6(10) . .
F5 C58 F5A 26.4(6) . .
F6A C58 F5A 112.2(9) . .
F6 C58 F5A 91.2(8) . .
F4 C58 F5A 125.9(9) . .
F4A C58 S4 121.8(9) . .
F5 C58 S4 119.1(9) . .
F6A C58 S4 114.5(7) . .
F6 C58 S4 109.2(7) . .
F4 C58 S4 107.6(7) . .
F5A C58 S4 106.4(7) . .
Cl2 C59 Cl1 110.0(6) . .
Cl2 C59 H59A 109.7 . .
Cl1 C59 H59A 109.7 . .
Cl2 C59 H59B 109.7 . .
Cl1 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 2.009(5) .
Pt1 N1 2.013(5) .
Pt1 N3 2.058(5) .
Pt1 N3 2.082(5) 2_766
Pt1 Pt1 3.1940(10) 2_766
Pt2 N4 2.015(5) .
Pt2 N5 2.018(5) .
Pt2 N6 2.065(5) .
Pt2 N6 2.077(5) 2_755
Pt2 Pt2 3.2181(13) 2_755
Cl1 C59 1.779(13) .
Cl2 C59 1.692(12) .
S1 O1 1.430(5) .
S1 O2 1.431(5) .
S1 N3 1.717(5) .
S1 C19 1.757(6) .
S2 O5 1.425(6) .
S2 O3 1.428(5) .
S2 O4 1.446(5) .
S2 C29 1.812(9) .
S3 O7 1.435(5) .
S3 O6 1.444(5) .
S3 N6 1.705(6) .
S3 C48 1.754(7) .
S4 O9 1.422(5) .
S4 O10 1.440(5) .
S4 O8 1.441(6) .
S4 C58 1.786(10) .
F1 C29 1.322(12) .
F2 C29 1.325(11) .
F3 C29 1.337(9) .
F4 C58 1.471(15) .
F5 C58 1.199(13) .
F6 C58 1.356(13) .
F4A C58 1.180(15) .
F5A C58 1.492(14) .
F6A C58 1.349(13) .
N1 C5 1.333(8) .
N1 C1 1.342(8) .
N2 C10 1.341(8) .
N2 C6 1.370(7) .
N3 Pt1 2.082(5) 2_766
N3 H3 0.920(2) .
N4 C30 1.334(9) .
N4 C34 1.357(8) .
N5 C39 1.335(8) .
N5 C35 1.366(8) .
N6 Pt2 2.077(5) 2_755
N6 H6 0.920(2) .
C1 C2 1.382(9) .
C1 H1A 0.9500 .
C2 C3 1.379(9) .
C2 H2A 0.9500 .
C3 C4 1.391(9) .
C3 C11 1.542(10) .
C4 C5 1.390(9) .
C4 H4A 0.9500 .
C5 C6 1.483(8) .
C6 C7 1.375(9) .
C7 C8 1.411(9) .
C7 H7A 0.9500 .
C8 C9 1.404(9) .
C8 C15 1.511(9) .
C9 C10 1.359(9) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C13A 1.34(3) .
C11 C14A 1.41(2) .
C11 C12 1.51(2) .
C11 C13 1.540(16) .
C11 C14 1.66(2) .
C11 C12A 1.67(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C15 C17 1.511(12) .
C15 C16 1.537(9) .
C15 C18 1.543(11) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.376(9) .
C19 C24 1.398(9) .
C20 C21 1.375(10) .
C20 H20A 0.9500 .
C21 C22 1.386(10) .
C21 H21A 0.9500 .
C22 C23 1.401(10) .
C22 C25 1.547(10) .
C23 C24 1.391(9) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.506(12) .
C25 C28 1.534(13) .
C25 C27 1.542(13) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C31 1.391(9) .
C30 H30A 0.9500 .
C31 C32 1.377(10) .
C31 H31A 0.9500 .
C32 C33 1.389(10) .
C32 C40 1.534(9) .
C33 C34 1.393(9) .
C33 H33A 0.9500 .
C34 C35 1.466(9) .
C35 C36 1.369(9) .
C36 C37 1.386(9) .
C36 H36A 0.9500 .
C37 C38 1.403(9) .
C37 C44 1.528(9) .
C38 C39 1.355(9) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.506(12) .
C40 C43 1.511(12) .
C40 C42 1.521(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C47 1.501(10) .
C44 C46 1.513(12) .
C44 C45 1.533(11) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C53 1.372(10) .
C48 C49 1.400(10) .
C49 C50 1.362(12) .
C49 H49A 0.9500 .
C50 C51 1.398(13) .
C50 H50A 0.9500 .
C51 C52 1.371(13) .
C51 C54 1.535(12) .
C52 C53 1.394(11) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 C55 1.41(3) .
C54 C56A 1.45(3) .
C54 C57A 1.46(3) .
C54 C57 1.49(2) .
C54 C56 1.67(3) .
C54 C55A 1.68(2) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C55A H55D 0.9800 .
C55A H55E 0.9800 .
C55A H55F 0.9800 .
C56A H56D 0.9800 .
C56A H56E 0.9800 .
C56A H56F 0.9800 .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
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_4
N2 Pt1 N1 C5 -3.6(4) . .
N3 Pt1 N1 C5 -176.7(4) . .
N3 Pt1 N1 C5 101.2(13) 2_766 .
Pt1 Pt1 N1 C5 174.9(3) 2_766 .
N2 Pt1 N1 C1 -175.9(5) . .
N3 Pt1 N1 C1 11.0(5) . .
N3 Pt1 N1 C1 -71.1(14) 2_766 .
Pt1 Pt1 N1 C1 2.6(6) 2_766 .
N1 Pt1 N2 C10 -174.2(6) . .
N3 Pt1 N2 C10 -87.3(16) . .
N3 Pt1 N2 C10 14.2(6) 2_766 .
Pt1 Pt1 N2 C10 7.3(7) 2_766 .
N1 Pt1 N2 C6 1.0(4) . .
N3 Pt1 N2 C6 87.9(16) . .
N3 Pt1 N2 C6 -170.6(4) 2_766 .
Pt1 Pt1 N2 C6 -177.5(3) 2_766 .
O1 S1 N3 Pt1 -149.1(3) . .
O2 S1 N3 Pt1 -20.1(4) . .
C19 S1 N3 Pt1 95.0(3) . .
O1 S1 N3 Pt1 96.4(3) . 2_766
O2 S1 N3 Pt1 -134.6(3) . 2_766
C19 S1 N3 Pt1 -19.5(4) . 2_766
N2 Pt1 N3 S1 -19.1(17) . .
N1 Pt1 N3 S1 66.5(3) . .
N3 Pt1 N3 S1 -122.0(3) 2_766 .
Pt1 Pt1 N3 S1 -122.0(3) 2_766 .
N2 Pt1 N3 Pt1 102.9(15) . 2_766
N1 Pt1 N3 Pt1 -171.4(2) . 2_766
N3 Pt1 N3 Pt1 0.0 2_766 2_766
N5 Pt2 N4 C30 -177.0(6) . .
N6 Pt2 N4 C30 9.0(6) . .
N6 Pt2 N4 C30 -75.2(14) 2_755 .
Pt2 Pt2 N4 C30 -0.9(7) 2_755 .
N5 Pt2 N4 C34 -6.7(5) . .
N6 Pt2 N4 C34 179.3(5) . .
N6 Pt2 N4 C34 95.1(12) 2_755 .
Pt2 Pt2 N4 C34 169.4(4) 2_755 .
N4 Pt2 N5 C39 -170.5(6) . .
N6 Pt2 N5 C39 -73(2) . .
N6 Pt2 N5 C39 19.7(6) 2_755 .
Pt2 Pt2 N5 C39 13.6(7) 2_755 .
N4 Pt2 N5 C35 4.7(5) . .
N6 Pt2 N5 C35 102.1(19) . .
N6 Pt2 N5 C35 -165.2(5) 2_755 .
Pt2 Pt2 N5 C35 -171.3(3) 2_755 .
O7 S3 N6 Pt2 -163.4(3) . .
O6 S3 N6 Pt2 -34.4(4) . .
C48 S3 N6 Pt2 81.9(3) . .
O7 S3 N6 Pt2 84.4(4) . 2_755
O6 S3 N6 Pt2 -146.5(3) . 2_755
C48 S3 N6 Pt2 -30.3(4) . 2_755
N4 Pt2 N6 S3 73.7(3) . .
N5 Pt2 N6 S3 -23(2) . .
N6 Pt2 N6 S3 -116.6(4) 2_755 .
Pt2 Pt2 N6 S3 -116.6(4) 2_755 .
N4 Pt2 N6 Pt2 -169.7(2) . 2_755
N5 Pt2 N6 Pt2 94.0(19) . 2_755
N6 Pt2 N6 Pt2 0.0 2_755 2_755
C5 N1 C1 C2 1.2(10) . .
Pt1 N1 C1 C2 173.3(5) . .
N1 C1 C2 C3 0.9(11) . .
C1 C2 C3 C4 -1.6(12) . .
C1 C2 C3 C11 -179.7(8) . .
C2 C3 C4 C5 0.3(11) . .
C11 C3 C4 C5 178.4(8) . .
C1 N1 C5 C4 -2.5(9) . .
Pt1 N1 C5 C4 -175.2(5) . .
C1 N1 C5 C6 178.0(6) . .
Pt1 N1 C5 C6 5.3(7) . .
C3 C4 C5 N1 1.8(11) . .
C3 C4 C5 C6 -178.8(7) . .
C10 N2 C6 C7 -2.1(9) . .
Pt1 N2 C6 C7 -177.7(5) . .
C10 N2 C6 C5 177.0(6) . .
Pt1 N2 C6 C5 1.4(7) . .
N1 C5 C6 N2 -4.4(8) . .
C4 C5 C6 N2 176.2(6) . .
N1 C5 C6 C7 174.7(6) . .
C4 C5 C6 C7 -4.7(11) . .
N2 C6 C7 C8 1.7(10) . .
C5 C6 C7 C8 -177.3(6) . .
C6 C7 C8 C9 -0.9(10) . .
C6 C7 C8 C15 179.9(7) . .
C7 C8 C9 C10 0.5(10) . .
C15 C8 C9 C10 179.8(7) . .
C6 N2 C10 C9 1.7(10) . .
Pt1 N2 C10 C9 176.9(5) . .
C8 C9 C10 N2 -1.0(11) . .
C2 C3 C11 C13A -64(2) . .
C4 C3 C11 C13A 117.8(19) . .
C2 C3 C11 C14A 147.4(12) . .
C4 C3 C11 C14A -30.6(17) . .
C2 C3 C11 C12 107.9(13) . .
C4 C3 C11 C12 -70.2(15) . .
C2 C3 C11 C13 -20.2(14) . .
C4 C3 C11 C13 161.8(9) . .
C2 C3 C11 C14 -128.9(11) . .
C4 C3 C11 C14 53.1(13) . .
C2 C3 C11 C12A 43.5(15) . .
C4 C3 C11 C12A -134.5(12) . .
C9 C8 C15 C17 124.2(9) . .
C7 C8 C15 C17 -56.6(10) . .
C9 C8 C15 C16 1.2(10) . .
C7 C8 C15 C16 -179.5(7) . .
C9 C8 C15 C18 -117.0(8) . .
C7 C8 C15 C18 62.2(9) . .
O1 S1 C19 C20 176.4(5) . .
O2 S1 C19 C20 45.7(6) . .
N3 S1 C19 C20 -69.6(6) . .
O1 S1 C19 C24 -5.8(6) . .
O2 S1 C19 C24 -136.5(5) . .
N3 S1 C19 C24 108.2(5) . .
C24 C19 C20 C21 -2.6(10) . .
S1 C19 C20 C21 175.1(6) . .
C19 C20 C21 C22 1.4(11) . .
C20 C21 C22 C23 0.9(11) . .
C20 C21 C22 C25 -174.1(7) . .
C21 C22 C23 C24 -2.1(11) . .
C25 C22 C23 C24 173.0(7) . .
C22 C23 C24 C19 0.9(11) . .
C20 C19 C24 C23 1.5(11) . .
S1 C19 C24 C23 -176.4(6) . .
C21 C22 C25 C26 -160.0(8) . .
C23 C22 C25 C26 25.1(11) . .
C21 C22 C25 C28 79.4(11) . .
C23 C22 C25 C28 -95.5(10) . .
C21 C22 C25 C27 -37.9(10) . .
C23 C22 C25 C27 147.2(8) . .
O5 S2 C29 F1 174.0(7) . .
O3 S2 C29 F1 -64.9(8) . .
O4 S2 C29 F1 53.2(8) . .
O5 S2 C29 F2 55.0(7) . .
O3 S2 C29 F2 176.1(6) . .
O4 S2 C29 F2 -65.8(7) . .
O5 S2 C29 F3 -66.8(8) . .
O3 S2 C29 F3 54.3(8) . .
O4 S2 C29 F3 172.4(7) . .
C34 N4 C30 C31 2.9(11) . .
Pt2 N4 C30 C31 172.9(5) . .
N4 C30 C31 C32 0.1(12) . .
C30 C31 C32 C33 -2.8(11) . .
C30 C31 C32 C40 176.5(7) . .
C31 C32 C33 C34 2.5(11) . .
C40 C32 C33 C34 -176.8(7) . .
C30 N4 C34 C33 -3.1(10) . .
Pt2 N4 C34 C33 -174.0(5) . .
C30 N4 C34 C35 178.5(6) . .
Pt2 N4 C34 C35 7.6(8) . .
C32 C33 C34 N4 0.4(11) . .
C32 C33 C34 C35 178.6(7) . .
C39 N5 C35 C36 -3.4(10) . .
Pt2 N5 C35 C36 -179.0(5) . .
C39 N5 C35 C34 173.5(6) . .
Pt2 N5 C35 C34 -2.1(7) . .
N4 C34 C35 N5 -3.6(9) . .
C33 C34 C35 N5 178.1(6) . .
N4 C34 C35 C36 173.2(6) . .
C33 C34 C35 C36 -5.2(11) . .
N5 C35 C36 C37 2.8(10) . .
C34 C35 C36 C37 -173.7(7) . .
C35 C36 C37 C38 -0.4(10) . .
C35 C36 C37 C44 -179.1(6) . .
C36 C37 C38 C39 -1.4(11) . .
C44 C37 C38 C39 177.3(7) . .
C35 N5 C39 C38 1.6(11) . .
Pt2 N5 C39 C38 176.7(6) . .
C37 C38 C39 N5 0.8(12) . .
C31 C32 C40 C41 1.8(12) . .
C33 C32 C40 C41 -178.9(9) . .
C31 C32 C40 C43 122.9(8) . .
C33 C32 C40 C43 -57.8(10) . .
C31 C32 C40 C42 -118.6(9) . .
C33 C32 C40 C42 60.7(10) . .
C36 C37 C44 C47 -170.8(7) . .
C38 C37 C44 C47 10.5(11) . .
C36 C37 C44 C46 -47.0(10) . .
C38 C37 C44 C46 134.4(8) . .
C36 C37 C44 C45 69.7(9) . .
C38 C37 C44 C45 -108.9(8) . .
O7 S3 C48 C53 176.2(6) . .
O6 S3 C48 C53 46.1(7) . .
N6 S3 C48 C53 -69.9(7) . .
O7 S3 C48 C49 -3.1(7) . .
O6 S3 C48 C49 -133.2(6) . .
N6 S3 C48 C49 110.9(6) . .
C53 C48 C49 C50 2.6(12) . .
S3 C48 C49 C50 -178.1(7) . .
C48 C49 C50 C51 0.6(14) . .
C49 C50 C51 C52 -1.9(14) . .
C49 C50 C51 C54 177.8(9) . .
C50 C51 C52 C53 0.2(13) . .
C54 C51 C52 C53 -179.6(8) . .
C49 C48 C53 C52 -4.2(12) . .
S3 C48 C53 C52 176.5(6) . .
C51 C52 C53 C48 2.8(13) . .
C52 C51 C54 C55 43.6(19) . .
C50 C51 C54 C55 -136.2(16) . .
C52 C51 C54 C56A 91.5(16) . .
C50 C51 C54 C56A -88.2(16) . .
C52 C51 C54 C57A -131.1(18) . .
C50 C51 C54 C57A 49(2) . .
C52 C51 C54 C57 -91.5(13) . .
C50 C51 C54 C57 88.7(14) . .
C52 C51 C54 C56 161.1(12) . .
C50 C51 C54 C56 -18.7(14) . .
C52 C51 C54 C55A -14.4(14) . .
C50 C51 C54 C55A 165.8(11) . .
O9 S4 C58 F4A -168.9(11) . .
O10 S4 C58 F4A -49.5(12) . .
O8 S4 C58 F4A 70.8(11) . .
O9 S4 C58 F5 -82.6(10) . .
O10 S4 C58 F5 36.9(11) . .
O8 S4 C58 F5 157.2(10) . .
O9 S4 C58 F6A 67.0(9) . .
O10 S4 C58 F6A -173.5(8) . .
O8 S4 C58 F6A -53.2(9) . .
O9 S4 C58 F6 39.8(9) . .
O10 S4 C58 F6 159.3(8) . .
O8 S4 C58 F6 -80.5(9) . .
O9 S4 C58 F4 165.3(6) . .
O10 S4 C58 F4 -75.2(7) . .
O8 S4 C58 F4 45.1(7) . .
O9 S4 C58 F5A -57.4(7) . .
O10 S4 C58 F5A 62.0(7) . .
O8 S4 C58 F5A -177.7(6) . .
