#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002878.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_7002878
loop_
_publ_author_name
'Trokowski, Robert'
'Akine, Shigehisa'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Selective binding of benzenediol derivatives by simultaneous
 non-covalent interactions in bis-Pt(II) aza-aromatic host--guest
 system
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10359
_journal_page_last               10366
_journal_paper_doi               10.1039/b911602h
_journal_year                    2009
_chemical_formula_moiety         C100H116F24N8O11P4Pt2S9
_chemical_formula_sum            'C100 H116 F24 N8 O11 P4 Pt2 S9'
_chemical_formula_weight         2864.61
_chemical_name_common            C64H44N8Pt2(C6H6O2)(PF6)4(Me2SO)9(C6H6)2
_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                116.3134(12)
_cell_angle_beta                 94.0280(14)
_cell_angle_gamma                99.9312(11)
_cell_formula_units_Z            1
_cell_length_a                   10.4656(4)
_cell_length_b                   17.5215(7)
_cell_length_c                   18.4321(8)
_cell_measurement_reflns_used    27791
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.07
_cell_volume                     2942.9(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_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            27791
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.4131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.373
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12783
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1188P)²+7.2690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                11016
_reflns_number_total             12783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911602h.txt
_cod_data_source_block           1-para-PF6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002878
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 0.86726(2) 0.559253(15) 0.403655(16) 0.03167(12) Uani 1 1 d . . .
N1 N 0.8530(5) 0.6176(3) 0.5242(4) 0.0317(12) Uani 1 1 d . . .
C1 C 0.8337(6) 0.5595(4) 0.5564(5) 0.0334(15) Uani 1 1 d . . .
C2 C 0.8253(7) 0.5877(5) 0.6377(5) 0.0350(15) Uani 1 1 d . . .
H1 H 0.8124 0.5471 0.6590 0.042 Uiso 1 1 calc R . .
C3 C 0.8358(8) 0.6765(5) 0.6892(5) 0.0419(17) Uani 1 1 d . . .
H2 H 0.8300 0.6972 0.7458 0.050 Uiso 1 1 calc R . .
C4 C 0.8550(8) 0.7340(5) 0.6558(5) 0.0400(17) Uani 1 1 d . . .
H3 H 0.8628 0.7947 0.6896 0.048 Uiso 1 1 calc R . .
C5 C 0.8627(7) 0.7030(4) 0.5739(5) 0.0373(16) Uani 1 1 d . . .
H4 H 0.8753 0.7430 0.5518 0.045 Uiso 1 1 calc R . .
N2 N 0.8413(5) 0.4573(4) 0.4214(3) 0.0262(11) Uani 1 1 d . . .
C6 C 0.8229(6) 0.4665(4) 0.4960(4) 0.0295(13) Uani 1 1 d . . .
C7 C 0.7961(6) 0.3945(4) 0.5081(5) 0.0340(15) Uani 1 1 d . . .
H5 H 0.7819 0.4008 0.5606 0.041 Uiso 1 1 calc R . .
C8 C 0.7893(6) 0.3113(4) 0.4436(5) 0.0317(14) Uani 1 1 d . . .
C9 C 0.8101(7) 0.3041(5) 0.3662(5) 0.0350(15) Uani 1 1 d . . .
H6 H 0.8061 0.2485 0.3212 0.042 Uiso 1 1 calc R . .
C10 C 0.8364(6) 0.3785(4) 0.3567(4) 0.0299(13) Uani 1 1 d . . .
N3 N 0.8746(6) 0.4682(4) 0.2906(4) 0.0411(14) Uani 1 1 d . . .
C11 C 0.8564(7) 0.3853(5) 0.2817(5) 0.0378(16) Uani 1 1 d . . .
C12 C 0.8584(9) 0.3156(5) 0.2066(6) 0.0478(19) Uani 1 1 d . . .
H7 H 0.8448 0.2583 0.2014 0.057 Uiso 1 1 calc R . .
C13 C 0.8795(11) 0.3279(6) 0.1402(5) 0.056(2) Uani 1 1 d . . .
H8 H 0.8798 0.2799 0.0887 0.068 Uiso 1 1 calc R . .
C14 C 0.9004(11) 0.4122(7) 0.1497(6) 0.062(3) Uani 1 1 d . . .
H9 H 0.9168 0.4228 0.1046 0.074 Uiso 1 1 calc R . .
C15 C 0.8976(9) 0.4805(6) 0.2243(5) 0.0463(19) Uani 1 1 d . . .
H10 H 0.9122 0.5380 0.2299 0.056 Uiso 1 1 calc R . .
C16 C 0.7556(7) 0.2326(4) 0.4561(4) 0.0330(14) Uani 1 1 d . . .
C17 C 0.6649(7) 0.2286(4) 0.5071(5) 0.0333(14) Uani 1 1 d . . .
H11 H 0.6250 0.2765 0.5331 0.040 Uiso 1 1 calc R . .
C18 C 0.6312(7) 0.1561(5) 0.5211(5) 0.0381(16) Uani 1 1 d . . .
C19 C 0.6932(8) 0.0864(5) 0.4832(5) 0.0409(17) Uani 1 1 d . . .
H12 H 0.6731 0.0367 0.4924 0.049 Uiso 1 1 calc R . .
C20 C 0.7840(8) 0.0901(5) 0.4324(6) 0.0433(18) Uani 1 1 d . . .
H13 H 0.8259 0.0429 0.4077 0.052 Uiso 1 1 calc R . .
C21 C 0.8148(7) 0.1622(5) 0.4170(5) 0.0393(16) Uani 1 1 d . . .
H14 H 0.8746 0.1633 0.3808 0.047 Uiso 1 1 calc R . .
C22 C 0.5323(7) 0.1524(4) 0.5733(5) 0.0366(15) Uani 1 1 d . . .
C23 C 0.4213(7) 0.1874(5) 0.5719(5) 0.0356(15) Uani 1 1 d . . .
H15 H 0.4094 0.2128 0.5365 0.043 Uiso 1 1 calc R . .
C24 C 0.3278(7) 0.1850(5) 0.6225(5) 0.0365(15) Uani 1 1 d . . .
C25 C 0.3468(8) 0.1486(5) 0.6750(5) 0.0417(17) Uani 1 1 d . . .
H16 H 0.2847 0.1473 0.7098 0.050 Uiso 1 1 calc R . .
C26 C 0.4570(8) 0.1142(5) 0.6764(6) 0.0463(19) Uani 1 1 d . . .
H17 H 0.4693 0.0892 0.7121 0.056 Uiso 1 1 calc R . .
C27 C 0.5491(7) 0.1160(5) 0.6260(5) 0.0382(16) Uani 1 1 d . . .
H18 H 0.6238 0.0923 0.6275 0.046 Uiso 1 1 calc R . .
C28 C 0.2096(7) 0.2203(5) 0.6201(5) 0.0356(15) Uani 1 1 d . . .
C29 C 0.2173(7) 0.2956(5) 0.6120(5) 0.0339(14) Uani 1 1 d . . .
H19 H 0.2992 0.3226 0.6052 0.041 Uiso 1 1 calc R . .
N4 N 0.1122(6) 0.3331(4) 0.6133(3) 0.0315(12) Uani 1 1 d . . .
C30 C -0.0038(7) 0.2954(5) 0.6249(5) 0.0366(15) Uani 1 1 d . . .
H20 H -0.0765 0.3221 0.6287 0.044 Uiso 1 1 calc R . .
C31 C -0.0181(7) 0.2184(5) 0.6313(5) 0.0385(16) Uani 1 1 d . . .
H21 H -0.1007 0.1921 0.6379 0.046 Uiso 1 1 calc R . .
C32 C 0.0876(8) 0.1801(5) 0.6281(5) 0.0393(16) Uani 1 1 d . . .
H22 H 0.0775 0.1268 0.6313 0.047 Uiso 1 1 calc R . .
O1 O 0.4501(10) 0.3310(6) 0.4759(7) 0.092(3) Uani 1 1 d . . .
H23 H 0.4614 0.2975 0.4285 0.137 Uiso 1 1 calc R . .
C33 C 0.4778(8) 0.4160(7) 0.4879(9) 0.064(3) Uani 1 1 d . . .
C34 C 0.5009(9) 0.4348(9) 0.4233(11) 0.090(5) Uani 1 1 d . . .
H24 H 0.5020 0.3890 0.3705 0.108 Uiso 1 1 calc R . .
C35 C 0.5223(10) 0.5203(8) 0.4363(10) 0.075(4) Uani 1 1 d . . .
H25 H 0.5368 0.5339 0.3926 0.090 Uiso 1 1 calc R . .
P1 P 0.1489(2) 0.01916(15) 0.35535(16) 0.0487(5) Uani 1 1 d . . .
F1 F 0.3030(7) 0.0525(5) 0.3847(5) 0.094(2) Uani 1 1 d . . .
F2 F 0.1279(9) 0.1139(4) 0.4092(5) 0.099(3) Uani 1 1 d . . .
F3 F 0.1594(7) 0.0377(5) 0.2798(4) 0.0813(19) Uani 1 1 d . . .
F4 F -0.0060(6) -0.0186(5) 0.3267(5) 0.0752(18) Uani 1 1 d . . .
F5 F 0.1660(7) -0.0780(4) 0.3038(5) 0.084(2) Uani 1 1 d . . .
F6 F 0.1383(7) 0.0013(4) 0.4319(4) 0.0778(18) Uani 1 1 d . . .
P2 P 0.8134(6) 0.7742(4) 0.9445(4) 0.144(2) Uani 1 1 d DU . .
F7 F 0.7022(12) 0.7214(6) 0.8667(4) 0.229(7) Uani 1 1 d DU . .
F8 F 0.8561(13) 0.6859(6) 0.9283(9) 0.326(10) Uani 1 1 d DU . .
F9 F 0.7179(9) 0.7605(6) 1.0017(5) 0.157(4) Uani 1 1 d DU . .
F10 F 0.7728(8) 0.8626(4) 0.9607(5) 0.121(3) Uani 1 1 d DU . .
F11 F 0.9130(12) 0.7885(8) 0.8877(8) 0.299(9) Uani 1 1 d DU . .
F12 F 0.9298(8) 0.8265(7) 1.0207(7) 0.256(8) Uani 1 1 d DU . .
S1 S 0.4183(3) 0.1545(3) 0.2573(2) 0.0856(9) Uani 1 1 d D . .
C36 C 0.4962(12) 0.0787(8) 0.2668(8) 0.079(3) Uani 1 1 d D . .
H26 H 0.4699 0.0694 0.3128 0.119 Uiso 1 1 calc R . .
H27 H 0.5917 0.1007 0.2769 0.119 Uiso 1 1 calc R . .
H28 H 0.4708 0.0232 0.2160 0.119 Uiso 1 1 calc R . .
C37 C 0.4934(12) 0.1447(7) 0.1793(9) 0.128(8) Uani 1 1 d D . .
H29 H 0.4678 0.1830 0.1578 0.191 Uiso 1 1 calc R . .
H30 H 0.4684 0.0839 0.1361 0.191 Uiso 1 1 calc R . .
H31 H 0.5888 0.1615 0.1975 0.191 Uiso 1 1 calc R . .
O2 O 0.4910(12) 0.2419(6) 0.3257(8) 0.137(5) Uani 1 1 d D . .
S2 S 0.6902(8) 0.4287(5) 0.7415(5) 0.087(2) Uiso 0.608(16) 1 d PD A 1
C38 C 0.755(2) 0.5135(13) 0.8425(10) 0.099(8) Uiso 0.608(16) 1 d PD A 1
H32 H 0.7519 0.5701 0.8451 0.148 Uiso 0.608(16) 1 calc PR A 1
H33 H 0.8470 0.5127 0.8568 0.148 Uiso 0.608(16) 1 calc PR A 1
H34 H 0.7035 0.5044 0.8814 0.148 Uiso 0.608(16) 1 calc PR A 1
C39 C 0.721(4) 0.3499(17) 0.769(2) 0.147(16) Uiso 0.608(16) 1 d PD A 1
H35 H 0.6913 0.2918 0.7219 0.220 Uiso 0.608(16) 1 calc PR A 1
H36 H 0.6726 0.3525 0.8138 0.220 Uiso 0.608(16) 1 calc PR A 1
H37 H 0.8151 0.3611 0.7880 0.220 Uiso 0.608(16) 1 calc PR A 1
O3 O 0.8117(13) 0.4360(9) 0.6997(7) 0.049(3) Uiso 0.608(16) 1 d PD A 1
S3 S 0.7429(10) 0.4485(6) 0.7732(6) 0.067(3) Uiso 0.392(16) 1 d PD A 2
C40 C 0.596(4) 0.483(4) 0.771(4) 0.35(7) Uiso 0.392(16) 1 d PD A 2
H38 H 0.6150 0.5409 0.7729 0.528 Uiso 0.392(16) 1 calc PR A 2
H39 H 0.5553 0.4864 0.8180 0.528 Uiso 0.392(16) 1 calc PR A 2
H40 H 0.5360 0.4413 0.7199 0.528 Uiso 0.392(16) 1 calc PR A 2
C41 C 0.668(3) 0.3503(14) 0.7679(19) 0.069(8) Uiso 0.392(16) 1 d PD A 2
H41 H 0.7354 0.3179 0.7693 0.104 Uiso 0.392(16) 1 calc PR A 2
H42 H 0.6055 0.3159 0.7167 0.104 Uiso 0.392(16) 1 calc PR A 2
H43 H 0.6221 0.3610 0.8147 0.104 Uiso 0.392(16) 1 calc PR A 2
O4 O 0.777(2) 0.4196(12) 0.6871(9) 0.042(5) Uiso 0.392(16) 1 d PD A 2
S4 S 0.8091(3) 0.04066(17) 0.13808(16) 0.0481(8) Uiso 0.885(8) 1 d PD B 1
C42 C 0.9706(11) 0.0346(8) 0.1182(8) 0.080(3) Uani 0.885(8) 1 d PD B 1
H44 H 1.0018 0.0749 0.0963 0.119 Uiso 0.885(8) 1 calc PR B 1
H45 H 0.9709 -0.0252 0.0781 0.119 Uiso 0.885(8) 1 calc PR B 1
H46 H 1.0287 0.0507 0.1693 0.119 Uiso 0.885(8) 1 calc PR B 1
C43 C 0.7906(11) -0.0335(6) 0.1770(6) 0.064(3) Uani 0.885(8) 1 d PD B 1
H47 H 0.7035 -0.0394 0.1928 0.095 Uiso 0.885(8) 1 calc PR B 1
H48 H 0.8585 -0.0126 0.2251 0.095 Uiso 0.885(8) 1 calc PR B 1
H49 H 0.7994 -0.0904 0.1349 0.095 Uiso 0.885(8) 1 calc PR B 1
O5 O 0.8183(9) 0.1279(4) 0.2095(5) 0.074(2) Uani 0.885(8) 1 d PD B 1
S5 S 0.8984(17) 0.0661(10) 0.2074(11) 0.075(8) Uiso 0.115(8) 1 d PD B 2
C44 C 0.9706(11) 0.0346(8) 0.1182(8) 0.080(3) Uani 0.115(8) 1 d PD B 2
H50 H 1.0350 0.0848 0.1227 0.119 Uiso 0.115(8) 1 calc PR B 2
H51 H 0.9022 0.0138 0.0703 0.119 Uiso 0.115(8) 1 calc PR B 2
H52 H 1.0147 -0.0124 0.1120 0.119 Uiso 0.115(8) 1 calc PR B 2
C45 C 0.7906(11) -0.0335(6) 0.1770(6) 0.064(3) Uani 0.115(8) 1 d PD B 2
H53 H 0.7493 -0.0324 0.2234 0.095 Uiso 0.115(8) 1 calc PR B 2
H54 H 0.8389 -0.0801 0.1582 0.095 Uiso 0.115(8) 1 calc PR B 2
H55 H 0.7226 -0.0443 0.1320 0.095 Uiso 0.115(8) 1 calc PR B 2
O6 O 0.8183(9) 0.1279(4) 0.2095(5) 0.074(2) Uani 0.115(8) 1 d PD B 2
S6 S 0.1187(8) 0.3732(5) 0.9166(5) 0.0712(18) Uiso 0.405(4) 1 d PD C 1
C46 C 0.227(4) 0.312(3) 0.862(3) 0.147(19) Uiso 0.405(4) 1 d PD C 1
H56 H 0.3072 0.3521 0.8643 0.221 Uiso 0.405(4) 1 calc PR C 1
H57 H 0.1852 0.2744 0.8053 0.221 Uiso 0.405(4) 1 calc PR C 1
H58 H 0.2503 0.2764 0.8875 0.221 Uiso 0.405(4) 1 calc PR C 1
C47 C 0.000(3) 0.284(2) 0.897(3) 0.16(2) Uiso 0.405(4) 1 d PD C 1
H59 H -0.0752 0.3025 0.9226 0.235 Uiso 0.405(4) 1 calc PR C 1
H60 H 0.0356 0.2491 0.9197 0.235 Uiso 0.405(4) 1 calc PR C 1
H61 H -0.0274 0.2484 0.8376 0.235 Uiso 0.405(4) 1 calc PR C 1
O7 O 0.069(2) 0.4125(15) 0.8655(14) 0.081(6) Uiso 0.405(4) 1 d PD C 1
S7 S 0.0190(10) 0.3664(7) 0.9180(7) 0.070(4) Uiso 0.310(14) 1 d PD D 2
C48 C 0.095(4) 0.285(2) 0.855(2) 0.097(15) Uiso 0.310(14) 1 d PD D 2
H62 H 0.0315 0.2423 0.8062 0.145 Uiso 0.310(14) 1 calc PR D 2
H63 H 0.1254 0.2559 0.8854 0.145 Uiso 0.310(14) 1 calc PR D 2
H64 H 0.1699 0.3117 0.8387 0.145 Uiso 0.310(14) 1 calc PR D 2
C49 C 0.152(4) 0.430(3) 0.989(2) 0.121(19) Uiso 0.310(14) 1 d PD D 2
H65 H 0.1273 0.4802 1.0321 0.182 Uiso 0.310(14) 1 calc PR D 2
H66 H 0.2194 0.4500 0.9635 0.182 Uiso 0.310(14) 1 calc PR D 2
H67 H 0.1859 0.3960 1.0132 0.182 Uiso 0.310(14) 1 calc PR D 2
O8 O -0.015(3) 0.4115(18) 0.8683(17) 0.089(9) Uiso 0.310(14) 1 d PD D 2
S8 S -0.019(4) 0.321(3) 0.857(3) 0.26(2) Uiso 0.285(15) 1 d PD E 3
C50 C 0.036(9) 0.381(4) 0.964(3) 0.17(4) Uiso 0.285(15) 1 d PD E 3
H68 H 0.0009 0.4336 0.9860 0.251 Uiso 0.285(15) 1 calc PR E 3
H69 H 0.1325 0.3977 0.9744 0.251 Uiso 0.285(15) 1 calc PR E 3
H70 H 0.0061 0.3447 0.9899 0.251 Uiso 0.285(15) 1 calc PR E 3
C51 C 0.067(4) 0.244(2) 0.844(2) 0.061(9) Uiso 0.285(15) 1 d PD E 3
H71 H 0.0477 0.1992 0.7866 0.092 Uiso 0.285(15) 1 calc PR E 3
H72 H 0.0424 0.2170 0.8792 0.092 Uiso 0.285(15) 1 calc PR E 3
H73 H 0.1616 0.2712 0.8591 0.092 Uiso 0.285(15) 1 calc PR E 3
O9 O 0.055(6) 0.374(3) 0.820(3) 0.15(2) Uiso 0.285(15) 1 d PD E 3
S9 S 0.490(2) 0.5904(15) 0.9603(13) 0.135(9) Uiso 0.256(11) 1 d PD F 1
C52 C 0.451(7) 0.4775(18) 0.893(3) 0.14(3) Uiso 0.256(11) 1 d PD F 1
H74 H 0.5205 0.4626 0.8600 0.213 Uiso 0.256(11) 1 calc PR F 1
H75 H 0.3670 0.4616 0.8574 0.213 Uiso 0.256(11) 1 calc PR F 1
H76 H 0.4442 0.4452 0.9254 0.213 Uiso 0.256(11) 1 calc PR F 1
C53 C 0.355(3) 0.589(3) 1.004(2) 0.068(11) Uiso 0.256(11) 1 d PD F 1
H77 H 0.3525 0.6485 1.0437 0.102 Uiso 0.256(11) 1 calc PR F 1
H78 H 0.3565 0.5532 1.0330 0.102 Uiso 0.256(11) 1 calc PR F 1
H79 H 0.2759 0.5635 0.9620 0.102 Uiso 0.256(11) 1 calc PR F 1
O10 O 0.461(4) 0.630(2) 0.903(2) 0.104(13) Uiso 0.256(11) 1 d PD F 1
S10 S 0.3998(19) 0.5220(12) 0.8689(11) 0.109(7) Uiso 0.244(11) 1 d PD F 2
C54 C 0.532(5) 0.491(4) 0.903(3) 0.103(19) Uiso 0.244(11) 1 d PD F 2
H80 H 0.5550 0.4432 0.8561 0.154 Uiso 0.244(11) 1 calc PR F 2
H81 H 0.5065 0.4707 0.9429 0.154 Uiso 0.244(11) 1 calc PR F 2
H82 H 0.6073 0.5408 0.9288 0.154 Uiso 0.244(11) 1 calc PR F 2
C55 C 0.399(5) 0.601(2) 0.9652(16) 0.065(11) Uiso 0.244(11) 1 d PD F 2
H83 H 0.3285 0.6310 0.9635 0.098 Uiso 0.244(11) 1 calc PR F 2
H84 H 0.4837 0.6433 0.9861 0.098 Uiso 0.244(11) 1 calc PR F 2
H85 H 0.3830 0.5742 1.0014 0.098 Uiso 0.244(11) 1 calc PR F 2
O11 O 0.449(5) 0.573(3) 0.824(3) 0.15(2) Uiso 0.244(11) 1 d PD F 2
C56 C 0.5680(14) 0.1683(11) 0.9076(9) 0.095(4) Uani 1 1 d . . .
H86 H 0.5059 0.1945 0.8924 0.114 Uiso 1 1 calc R . .
C57 C 0.5462(14) 0.1367(10) 0.9659(9) 0.092(4) Uani 1 1 d . . .
H87 H 0.4668 0.1392 0.9880 0.111 Uiso 1 1 calc R . .
C58 C 0.6356(14) 0.1040(10) 0.9892(9) 0.088(4) Uani 1 1 d . . .
H88 H 0.6234 0.0881 1.0317 0.105 Uiso 1 1 calc R . .
C59 C 0.7464(13) 0.0925(10) 0.9533(8) 0.088(4) Uani 1 1 d . . .
H89 H 0.8066 0.0642 0.9671 0.105 Uiso 1 1 calc R . .
C60 C 0.7676(13) 0.1224(10) 0.8975(8) 0.085(4) Uani 1 1 d . . .
H90 H 0.8454 0.1170 0.8739 0.102 Uiso 1 1 calc R . .
C61 C 0.6787(15) 0.1603(10) 0.8746(9) 0.091(4) Uani 1 1 d . . .
H91 H 0.6955 0.1808 0.8356 0.109 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 Pt1 N3 80.6(2) . . ?
N2 Pt1 N1 81.1(2) . . ?
N3 Pt1 N1 161.7(3) . . ?
N2 Pt1 N4 177.8(2) . 2_666 ?
N3 Pt1 N4 100.7(2) . 2_666 ?
N1 Pt1 N4 97.6(2) . 2_666 ?
C5 N1 C1 119.1(7) . . ?
C5 N1 Pt1 128.0(5) . . ?
C1 N1 Pt1 112.9(4) . . ?
C2 C1 N1 121.0(6) . . ?
C2 C1 C6 124.3(6) . . ?
N1 C1 C6 114.7(6) . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 H1 120.1 . . ?
C3 C2 H1 120.1 . . ?
C4 C3 C2 118.3(8) . . ?
C4 C3 H2 120.8 . . ?
C2 C3 H2 120.8 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 H4 119.2 . . ?
C4 C5 H4 119.2 . . ?
C6 N2 C10 122.6(6) . . ?
C6 N2 Pt1 119.0(4) . . ?
C10 N2 Pt1 118.3(4) . . ?
N2 C6 C7 119.6(6) . . ?
N2 C6 C1 112.2(6) . . ?
C7 C6 C1 128.2(7) . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H5 119.8 . . ?
C8 C7 H5 119.8 . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 C16 120.4(7) . . ?
C9 C8 C16 121.1(6) . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H6 120.4 . . ?
C8 C9 H6 120.4 . . ?
N2 C10 C9 119.7(7) . . ?
N2 C10 C11 112.3(6) . . ?
C9 C10 C11 128.0(7) . . ?
C15 N3 C11 118.1(7) . . ?
C15 N3 Pt1 127.5(6) . . ?
C11 N3 Pt1 114.3(5) . . ?
N3 C11 C12 120.6(7) . . ?
N3 C11 C10 114.5(7) . . ?
C12 C11 C10 124.9(7) . . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 H7 119.4 . . ?
C11 C12 H7 119.4 . . ?
C12 C13 C14 118.2(9) . . ?
C12 C13 H8 120.9 . . ?
C14 C13 H8 120.9 . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H9 120.0 . . ?
C13 C14 H9 120.0 . . ?
N3 C15 C14 121.9(8) . . ?
N3 C15 H10 119.1 . . ?
C14 C15 H10 119.1 . . ?
C17 C16 C21 119.8(6) . . ?
C17 C16 C8 120.0(6) . . ?
C21 C16 C8 120.2(6) . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H11 119.0 . . ?
C18 C17 H11 119.0 . . ?
C17 C18 C19 118.2(7) . . ?
C17 C18 C22 120.9(6) . . ?
C19 C18 C22 121.0(7) . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H12 119.9 . . ?
C18 C19 H12 119.9 . . ?
C19 C20 C21 121.3(7) . . ?
C19 C20 H13 119.3 . . ?
C21 C20 H13 119.3 . . ?
C16 C21 C20 118.7(7) . . ?
C16 C21 H14 120.7 . . ?
C20 C21 H14 120.7 . . ?
C27 C22 C23 119.3(7) . . ?
C27 C22 C18 120.4(6) . . ?
C23 C22 C18 120.3(6) . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H15 119.8 . . ?
C22 C23 H15 119.8 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 C28 120.0(7) . . ?
C23 C24 C28 120.6(6) . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H16 119.9 . . ?
C24 C25 H16 119.9 . . ?
C27 C26 C25 120.6(7) . . ?
C27 C26 H17 119.7 . . ?
C25 C26 H17 119.7 . . ?
C26 C27 C22 120.3(7) . . ?
C26 C27 H18 119.8 . . ?
C22 C27 H18 119.8 . . ?
C29 C28 C32 117.8(6) . . ?
C29 C28 C24 120.8(6) . . ?
C32 C28 C24 121.4(6) . . ?
N4 C29 C28 123.0(6) . . ?
N4 C29 H19 118.5 . . ?
C28 C29 H19 118.5 . . ?
C30 N4 C29 118.3(6) . . ?
C30 N4 Pt1 121.9(5) . 2_666 ?
C29 N4 Pt1 119.7(5) . 2_666 ?
N4 C30 C31 121.0(6) . . ?
N4 C30 H20 119.5 . . ?
C31 C30 H20 119.5 . . ?
C32 C31 C30 120.1(7) . . ?
C32 C31 H21 119.9 . . ?
C30 C31 H21 119.9 . . ?
C31 C32 C28 119.6(6) . . ?
C31 C32 H22 120.2 . . ?
C28 C32 H22 120.2 . . ?
C33 O1 H23 109.5 . . ?
C35 C33 O1 117.5(11) 2_666 . ?
C35 C33 C34 121.4(10) 2_666 . ?
O1 C33 C34 121.1(13) . . ?
C35 C34 C33 119.8(15) . . ?
C35 C34 H24 120.1 . . ?
C33 C34 H24 120.1 . . ?
C33 C35 C34 118.8(13) 2_666 . ?
C33 C35 H25 120.6 2_666 . ?
C34 C35 H25 120.6 . . ?
F3 P1 F2 90.8(4) . . ?
F3 P1 F6 179.6(4) . . ?
F2 P1 F6 88.8(4) . . ?
F3 P1 F1 91.2(4) . . ?
F2 P1 F1 91.1(5) . . ?
F6 P1 F1 88.7(4) . . ?
F3 P1 F5 91.7(4) . . ?
F2 P1 F5 177.1(5) . . ?
F6 P1 F5 88.7(4) . . ?
F1 P1 F5 90.2(4) . . ?
F3 P1 F4 90.9(4) . . ?
F2 P1 F4 91.0(4) . . ?
F6 P1 F4 89.2(4) . . ?
F1 P1 F4 177.1(4) . . ?
F5 P1 F4 87.7(4) . . ?
F9 P2 F7 91.6(4) . . ?
F9 P2 F10 90.5(4) . . ?
F7 P2 F10 90.8(4) . . ?
F9 P2 F8 90.1(4) . . ?
F7 P2 F8 89.7(4) . . ?
F10 P2 F8 179.3(5) . . ?
F9 P2 F12 90.5(4) . . ?
F7 P2 F12 177.8(5) . . ?
F10 P2 F12 90.1(4) . . ?
F8 P2 F12 89.4(4) . . ?
F9 P2 F11 178.9(5) . . ?
F7 P2 F11 89.5(4) . . ?
F10 P2 F11 89.9(4) . . ?
F8 P2 F11 89.5(4) . . ?
F12 P2 F11 88.5(4) . . ?
O2 S1 C37 103.6(7) . . ?
O2 S1 C36 105.4(7) . . ?
C37 S1 C36 88.8(7) . . ?
S1 C36 H26 109.5 . . ?
S1 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
S1 C36 H28 109.5 . . ?
H26 C36 H28 109.5 . . ?
H27 C36 H28 109.5 . . ?
S1 C37 H29 109.5 . . ?
S1 C37 H30 109.5 . . ?
H29 C37 H30 109.5 . . ?
S1 C37 H31 109.5 . . ?
H29 C37 H31 109.5 . . ?
H30 C37 H31 109.5 . . ?
O3 S2 C39 98.5(13) . . ?
O3 S2 C38 99.3(10) . . ?
C39 S2 C38 91.1(13) . . ?
S2 C38 H32 109.5 . . ?
S2 C38 H33 109.5 . . ?
H32 C38 H33 109.5 . . ?
S2 C38 H34 109.5 . . ?
H32 C38 H34 109.5 . . ?
H33 C38 H34 109.5 . . ?
S2 C39 H35 109.5 . . ?
S2 C39 H36 109.5 . . ?
H35 C39 H36 109.5 . . ?
S2 C39 H37 109.5 . . ?
H35 C39 H37 109.5 . . ?
H36 C39 H37 109.5 . . ?
O4 S3 C41 101.6(12) . . ?
O4 S3 C40 105.2(19) . . ?
C41 S3 C40 94.5(17) . . ?
S3 C40 H38 109.5 . . ?
S3 C40 H39 109.5 . . ?
H38 C40 H39 109.5 . . ?
S3 C40 H40 109.5 . . ?
H38 C40 H40 109.5 . . ?
H39 C40 H40 109.5 . . ?
S3 C41 H41 109.5 . . ?
S3 C41 H42 109.5 . . ?
H41 C41 H42 109.5 . . ?
S3 C41 H43 109.5 . . ?
H41 C41 H43 109.5 . . ?
H42 C41 H43 109.5 . . ?
O5 S4 C43 105.8(5) . . ?
O5 S4 C42 107.0(5) . . ?
C43 S4 C42 96.5(6) . . ?
S4 C42 H44 109.5 . . ?
S4 C42 H45 109.5 . . ?
H44 C42 H45 109.5 . . ?
S4 C42 H46 109.5 . . ?
H44 C42 H46 109.5 . . ?
H45 C42 H46 109.5 . . ?
S4 C43 H47 109.5 . . ?
S4 C43 H48 109.5 . . ?
H47 C43 H48 109.5 . . ?
S4 C43 H49 109.5 . . ?
H47 C43 H49 109.5 . . ?
H48 C43 H49 109.5 . . ?
O7 S6 C47 106.6(16) . . ?
O7 S6 C46 105.8(15) . . ?
C47 S6 C46 94.2(15) . . ?
S6 C46 H56 109.5 . . ?
S6 C46 H57 109.5 . . ?
H56 C46 H57 109.5 . . ?
S6 C46 H58 109.5 . . ?
H56 C46 H58 109.5 . . ?
H57 C46 H58 109.5 . . ?
S6 C47 H59 109.5 . . ?
S6 C47 H60 109.5 . . ?
H59 C47 H60 109.5 . . ?
S6 C47 H61 109.5 . . ?
H59 C47 H61 109.5 . . ?
H60 C47 H61 109.5 . . ?
O8 S7 C49 109.1(17) . . ?
O8 S7 C48 105.3(16) . . ?
C49 S7 C48 97.3(16) . . ?
S7 C48 H62 109.5 . . ?
S7 C48 H63 109.5 . . ?
H62 C48 H63 109.5 . . ?
S7 C48 H64 109.5 . . ?
H62 C48 H64 109.5 . . ?
H63 C48 H64 109.5 . . ?
S7 C49 H65 109.5 . . ?
S7 C49 H66 109.5 . . ?
H65 C49 H66 109.5 . . ?
S7 C49 H67 109.5 . . ?
H65 C49 H67 109.5 . . ?
H66 C49 H67 109.5 . . ?
O9 S8 C51 103.4(19) . . ?
O9 S8 C50 106(2) . . ?
C51 S8 C50 94.2(17) . . ?
S8 C50 H68 109.5 . . ?
S8 C50 H69 109.5 . . ?
H68 C50 H69 109.5 . . ?
S8 C50 H70 109.5 . . ?
H68 C50 H70 109.5 . . ?
H69 C50 H70 109.5 . . ?
S8 C51 H71 109.5 . . ?
S8 C51 H72 109.5 . . ?
H71 C51 H72 109.5 . . ?
S8 C51 H73 109.5 . . ?
H71 C51 H73 109.5 . . ?
H72 C51 H73 109.5 . . ?
O10 S9 C53 104.2(17) . . ?
O10 S9 C52 102.9(18) . . ?
C53 S9 C52 95.0(17) . . ?
S9 C52 H74 109.5 . . ?
S9 C52 H75 109.5 . . ?
H74 C52 H75 109.5 . . ?
S9 C52 H76 109.5 . . ?
H74 C52 H76 109.5 . . ?
H75 C52 H76 109.5 . . ?
S9 C53 H77 109.5 . . ?
S9 C53 H78 109.5 . . ?
H77 C53 H78 109.5 . . ?
S9 C53 H79 109.5 . . ?
H77 C53 H79 109.5 . . ?
H78 C53 H79 109.5 . . ?
O11 S10 C55 103.9(18) . . ?
O11 S10 C54 108.9(19) . . ?
C55 S10 C54 92.3(15) . . ?
S10 C54 H80 109.5 . . ?
S10 C54 H81 109.5 . . ?
H80 C54 H81 109.5 . . ?
S10 C54 H82 109.5 . . ?
H80 C54 H82 109.5 . . ?
H81 C54 H82 109.5 . . ?
S10 C55 H83 109.5 . . ?
S10 C55 H84 109.5 . . ?
H83 C55 H84 109.5 . . ?
S10 C55 H85 109.5 . . ?
H83 C55 H85 109.5 . . ?
H84 C55 H85 109.5 . . ?
C61 C56 C57 118.5(14) . . ?
C61 C56 H86 120.8 . . ?
C57 C56 H86 120.8 . . ?
C58 C57 C56 120.3(14) . . ?
C58 C57 H87 119.9 . . ?
C56 C57 H87 119.9 . . ?
C57 C58 C59 121.3(15) . . ?
C57 C58 H88 119.3 . . ?
C59 C58 H88 119.3 . . ?
C60 C59 C58 118.4(14) . . ?
C60 C59 H89 120.8 . . ?
C58 C59 H89 120.8 . . ?
C59 C60 C61 121.4(14) . . ?
C59 C60 H90 119.3 . . ?
C61 C60 H90 119.3 . . ?
C56 C61 C60 119.9(15) . . ?
C56 C61 H91 120.1 . . ?
C60 C61 H91 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.933(5) . ?
Pt1 N3 2.003(7) . ?
Pt1 N1 2.023(6) . ?
Pt1 N4 2.024(6) 2_666 ?
N1 C5 1.345(9) . ?
N1 C1 1.382(9) . ?
C1 C2 1.369(11) . ?
C1 C6 1.488(9) . ?
C2 C3 1.397(10) . ?
C2 H1 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H2 0.9500 . ?
C4 C5 1.372(12) . ?
C4 H3 0.9500 . ?
C5 H4 0.9500 . ?
N2 C6 1.344(9) . ?
N2 C10 1.357(9) . ?
C6 C7 1.363(9) . ?
C7 C8 1.399(10) . ?
C7 H5 0.9500 . ?
C8 C9 1.412(10) . ?
C8 C16 1.486(9) . ?
C9 C10 1.375(9) . ?
C9 H6 0.9500 . ?
C10 C11 1.465(11) . ?
N3 C15 1.361(10) . ?
N3 C11 1.365(10) . ?
C11 C12 1.386(12) . ?
C12 C13 1.359(12) . ?
C12 H7 0.9500 . ?
C13 C14 1.384(13) . ?
C13 H8 0.9500 . ?
C14 C15 1.373(13) . ?
C14 H9 0.9500 . ?
C15 H10 0.9500 . ?
C16 C17 1.396(10) . ?
C16 C21 1.401(9) . ?
C17 C18 1.396(10) . ?
C17 H11 0.9500 . ?
C18 C19 1.408(10) . ?
C18 C22 1.475(11) . ?
C19 C20 1.394(12) . ?
C19 H12 0.9500 . ?
C20 C21 1.403(10) . ?
C20 H13 0.9500 . ?
C21 H14 0.9500 . ?
C22 C27 1.395(10) . ?
C22 C23 1.408(9) . ?
C23 C24 1.407(10) . ?
C23 H15 0.9500 . ?
C24 C25 1.396(10) . ?
C24 C28 1.481(9) . ?
C25 C26 1.394(11) . ?
C25 H16 0.9500 . ?
C26 C27 1.391(11) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 C29 1.382(9) . ?
C28 C32 1.398(10) . ?
C29 N4 1.372(9) . ?
C29 H19 0.9500 . ?
N4 C30 1.356(9) . ?
N4 Pt1 2.024(6) 2_666 ?
C30 C31 1.390(10) . ?
C30 H20 0.9500 . ?
C31 C32 1.381(10) . ?
C31 H21 0.9500 . ?
C32 H22 0.9500 . ?
O1 C33 1.378(12) . ?
O1 H23 0.8400 . ?
C33 C35 1.348(19) 2_666 ?
C33 C34 1.396(19) . ?
C34 C35 1.381(16) . ?
C34 H24 0.9500 . ?
C35 C33 1.348(18) 2_666 ?
C35 H25 0.9500 . ?
P1 F3 1.571(6) . ?
P1 F2 1.577(7) . ?
P1 F6 1.581(7) . ?
P1 F1 1.584(8) . ?
P1 F5 1.590(6) . ?
P1 F4 1.595(6) . ?
P2 F9 1.568(5) . ?
P2 F7 1.576(6) . ?
P2 F10 1.583(5) . ?
P2 F8 1.589(6) . ?
P2 F12 1.591(6) . ?
P2 F11 1.594(6) . ?
S1 O2 1.505(9) . ?
S1 C37 1.643(12) . ?
S1 C36 1.738(11) . ?
C36 H26 0.9800 . ?
C36 H27 0.9800 . ?
C36 H28 0.9800 . ?
C37 H29 0.9800 . ?
C37 H30 0.9800 . ?
C37 H31 0.9800 . ?
S2 O3 1.549(11) . ?
S2 C39 1.741(16) . ?
S2 C38 1.777(15) . ?
C38 H32 0.9800 . ?
C38 H33 0.9800 . ?
C38 H34 0.9800 . ?
C39 H35 0.9800 . ?
C39 H36 0.9800 . ?
C39 H37 0.9800 . ?
S3 O4 1.525(12) . ?
S3 C41 1.719(15) . ?
S3 C40 1.750(18) . ?
C40 H38 0.9800 . ?
C40 H39 0.9800 . ?
C40 H40 0.9800 . ?
C41 H41 0.9800 . ?
C41 H42 0.9800 . ?
C41 H43 0.9800 . ?
S4 O5 1.492(7) . ?
S4 C43 1.731(9) . ?
S4 C42 1.765(10) . ?
C42 H44 0.9800 . ?
C42 H45 0.9800 . ?
C42 H46 0.9800 . ?
C43 H47 0.9800 . ?
C43 H48 0.9800 . ?
C43 H49 0.9800 . ?
S6 O7 1.504(13) . ?
S6 C47 1.698(17) . ?
S6 C46 1.749(17) . ?
C46 H56 0.9800 . ?
C46 H57 0.9800 . ?
C46 H58 0.9800 . ?
C47 H59 0.9800 . ?
C47 H60 0.9800 . ?
C47 H61 0.9800 . ?
S7 O8 1.511(14) . ?
S7 C49 1.673(17) . ?
S7 C48 1.747(17) . ?
C48 H62 0.9800 . ?
C48 H63 0.9800 . ?
C48 H64 0.9800 . ?
C49 H65 0.9800 . ?
C49 H66 0.9800 . ?
C49 H67 0.9800 . ?
S8 O9 1.515(16) . ?
S8 C51 1.695(17) . ?
S8 C50 1.756(18) . ?
C50 H68 0.9800 . ?
C50 H69 0.9800 . ?
C50 H70 0.9800 . ?
C51 H71 0.9800 . ?
C51 H72 0.9800 . ?
C51 H73 0.9800 . ?
S9 O10 1.527(16) . ?
S9 C53 1.682(17) . ?
S9 C52 1.758(18) . ?
C52 H74 0.9800 . ?
C52 H75 0.9800 . ?
C52 H76 0.9800 . ?
C53 H77 0.9800 . ?
C53 H78 0.9800 . ?
C53 H79 0.9800 . ?
S10 O11 1.519(16) . ?
S10 C55 1.703(17) . ?
S10 C54 1.743(18) . ?
C54 H80 0.9800 . ?
C54 H81 0.9800 . ?
C54 H82 0.9800 . ?
C55 H83 0.9800 . ?
C55 H84 0.9800 . ?
C55 H85 0.9800 . ?
C56 C61 1.35(2) . ?
C56 C57 1.43(2) . ?
C56 H86 0.9500 . ?
C57 C58 1.317(19) . ?
C57 H87 0.9500 . ?
C58 C59 1.376(17) . ?
C58 H88 0.9500 . ?
C59 C60 1.361(19) . ?
C59 H89 0.9500 . ?
C60 C61 1.375(19) . ?
C60 H90 0.9500 . ?
C61 H91 0.9500 . ?
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
N2 Pt1 N1 C5 178.7(6) . . . . ?
N3 Pt1 N1 C5 177.1(7) . . . . ?
N4 Pt1 N1 C5 -3.2(6) 2_666 . . . ?
N2 Pt1 N1 C1 0.2(4) . . . . ?
N3 Pt1 N1 C1 -1.4(10) . . . . ?
N4 Pt1 N1 C1 178.3(4) 2_666 . . . ?
C5 N1 C1 C2 -0.4(9) . . . . ?
Pt1 N1 C1 C2 178.2(5) . . . . ?
C5 N1 C1 C6 179.4(6) . . . . ?
Pt1 N1 C1 C6 -2.0(7) . . . . ?
N1 C1 C2 C3 0.2(10) . . . . ?
C6 C1 C2 C3 -179.5(6) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C1 N1 C5 C4 0.4(10) . . . . ?
Pt1 N1 C5 C4 -177.9(5) . . . . ?
C3 C4 C5 N1 -0.4(11) . . . . ?
N3 Pt1 N2 C6 -178.6(5) . . . . ?
N1 Pt1 N2 C6 1.9(5) . . . . ?
N4 Pt1 N2 C6 -54(6) 2_666 . . . ?
N3 Pt1 N2 C10 -1.7(5) . . . . ?
N1 Pt1 N2 C10 178.8(5) . . . . ?
N4 Pt1 N2 C10 123(5) 2_666 . . . ?
C10 N2 C6 C7 -1.0(9) . . . . ?
Pt1 N2 C6 C7 175.8(5) . . . . ?
C10 N2 C6 C1 179.8(5) . . . . ?
Pt1 N2 C6 C1 -3.4(7) . . . . ?
C2 C1 C6 N2 -176.8(6) . . . . ?
N1 C1 C6 N2 3.4(8) . . . . ?
C2 C1 C6 C7 4.1(10) . . . . ?
N1 C1 C6 C7 -175.6(6) . . . . ?
N2 C6 C7 C8 0.8(9) . . . . ?
C1 C6 C7 C8 179.8(6) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C6 C7 C8 C16 -177.9(6) . . . . ?
C7 C8 C9 C10 0.0(10) . . . . ?
C16 C8 C9 C10 177.6(6) . . . . ?
C6 N2 C10 C9 0.7(9) . . . . ?
Pt1 N2 C10 C9 -176.1(5) . . . . ?
C6 N2 C10 C11 178.6(6) . . . . ?
Pt1 N2 C10 C11 1.8(7) . . . . ?
C8 C9 C10 N2 -0.2(10) . . . . ?
C8 C9 C10 C11 -177.7(6) . . . . ?
N2 Pt1 N3 C15 -177.4(7) . . . . ?
N1 Pt1 N3 C15 -175.8(7) . . . . ?
N4 Pt1 N3 C15 4.5(7) 2_666 . . . ?
N2 Pt1 N3 C11 1.2(5) . . . . ?
N1 Pt1 N3 C11 2.8(11) . . . . ?
N4 Pt1 N3 C11 -176.9(5) 2_666 . . . ?
C15 N3 C11 C12 -1.5(11) . . . . ?
Pt1 N3 C11 C12 179.7(6) . . . . ?
C15 N3 C11 C10 178.2(7) . . . . ?
Pt1 N3 C11 C10 -0.6(8) . . . . ?
N2 C10 C11 N3 -0.7(9) . . . . ?
C9 C10 C11 N3 177.0(7) . . . . ?
N2 C10 C11 C12 179.0(7) . . . . ?
C9 C10 C11 C12 -3.4(12) . . . . ?
N3 C11 C12 C13 0.6(13) . . . . ?
C10 C11 C12 C13 -179.1(8) . . . . ?
C11 C12 C13 C14 0.7(15) . . . . ?
C12 C13 C14 C15 -1.0(16) . . . . ?
C11 N3 C15 C14 1.3(13) . . . . ?
Pt1 N3 C15 C14 179.8(7) . . . . ?
C13 C14 C15 N3 0.0(16) . . . . ?
C7 C8 C16 C17 35.7(10) . . . . ?
C9 C8 C16 C17 -141.8(7) . . . . ?
C7 C8 C16 C21 -144.1(7) . . . . ?
C9 C8 C16 C21 38.3(10) . . . . ?
C21 C16 C17 C18 0.3(11) . . . . ?
C8 C16 C17 C18 -179.5(7) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C16 C17 C18 C22 -178.3(7) . . . . ?
C17 C18 C19 C20 -1.0(12) . . . . ?
C22 C18 C19 C20 178.4(8) . . . . ?
C18 C19 C20 C21 -0.7(13) . . . . ?
C17 C16 C21 C20 -2.0(12) . . . . ?
C8 C16 C21 C20 177.9(7) . . . . ?
C19 C20 C21 C16 2.1(13) . . . . ?
C17 C18 C22 C27 -141.7(8) . . . . ?
C19 C18 C22 C27 38.9(11) . . . . ?
C17 C18 C22 C23 36.9(11) . . . . ?
C19 C18 C22 C23 -142.5(8) . . . . ?
C27 C22 C23 C24 -0.5(11) . . . . ?
C18 C22 C23 C24 -179.2(7) . . . . ?
C22 C23 C24 C25 0.8(12) . . . . ?
C22 C23 C24 C28 -178.9(7) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C28 C24 C25 C26 179.0(8) . . . . ?
C24 C25 C26 C27 0.3(13) . . . . ?
C25 C26 C27 C22 0.0(13) . . . . ?
C23 C22 C27 C26 0.1(12) . . . . ?
C18 C22 C27 C26 178.8(8) . . . . ?
C25 C24 C28 C29 141.6(8) . . . . ?
C23 C24 C28 C29 -38.7(11) . . . . ?
C25 C24 C28 C32 -36.7(11) . . . . ?
C23 C24 C28 C32 143.0(8) . . . . ?
C32 C28 C29 N4 1.5(12) . . . . ?
C24 C28 C29 N4 -176.9(7) . . . . ?
C28 C29 N4 C30 1.4(11) . . . . ?
C28 C29 N4 Pt1 -177.6(6) . . . 2_666 ?
C29 N4 C30 C31 -3.1(11) . . . . ?
Pt1 N4 C30 C31 175.9(6) 2_666 . . . ?
N4 C30 C31 C32 1.7(12) . . . . ?
C30 C31 C32 C28 1.3(12) . . . . ?
C29 C28 C32 C31 -2.9(12) . . . . ?
C24 C28 C32 C31 175.5(8) . . . . ?
C35 C33 C34 C35 -1.0(16) 2_666 . . . ?
O1 C33 C34 C35 177.0(9) . . . . ?
C33 C34 C35 C33 1.0(15) . . . 2_666 ?
C61 C56 C57 C58 3(2) . . . . ?
C56 C57 C58 C59 -6(2) . . . . ?
C57 C58 C59 C60 5(2) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C57 C56 C61 C60 0(2) . . . . ?
C59 C60 C61 C56 0(2) . . . . ?
