#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:18:01 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705593.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_7705593
loop_
_publ_author_name
'Bernd, Marco A.'
'Bauer, Elisabeth B.'
'Oberkofler, Jens'
'Bauer, Andreas'
'Reich, Robert M.'
'Kühn, Fritz E'
_publ_section_title
;
 Macrocyclic NHC complexes of group 10 elements with enlarged aromaticity
 for biological studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14106
_journal_page_last               14114
_journal_paper_doi               10.1039/d0dt02598d
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H24 N8 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C34 H24 F6 N8 O6 Pt S2'
_chemical_formula_weight         1013.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.288(3)
_cell_angle_beta                 109.258(3)
_cell_angle_gamma                93.842(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3026(9)
_cell_length_b                   11.4231(8)
_cell_length_c                   16.8559(11)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.1125
_cell_measurement_theta_min      2.6246
_cell_volume                     1928.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67689
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.224
_refine_diff_density_max         2.822
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0130P)²+26.6160P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                6381
_reflns_number_total             6752
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt02598d2.cif
_cod_data_source_block           berma15_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7705591--7705593.cif.'
_cod_database_code               7705593
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 0.34048(2) 0.58673(2) 0.74985(2) 1.000 0.0104(1) d . . .
S1 S Uani 0.81658(17) 0.50067(17) 0.75359(12) 1.000 0.0199(5) d . . .
S2 S Uani 0.23245(17) 1.06786(16) 0.74752(12) 1.000 0.0193(5) d . . .
N1 N Uani 0.4499(5) 0.3717(5) 0.6724(4) 1.000 0.0119(17) d . . .
N2 N Uani 0.3496(5) 0.4497(5) 0.5720(4) 1.000 0.0134(17) d . . .
N3 N Uani 0.1948(5) 0.5899(5) 0.5672(4) 1.000 0.0140(17) d . . .
N4 N Uani 0.1169(5) 0.6906(5) 0.6643(4) 1.000 0.0130(17) d . . .
N5 N Uani 0.2037(5) 0.7765(5) 0.8271(4) 1.000 0.0135(17) d . . .
N6 N Uani 0.3826(5) 0.7746(5) 0.9275(4) 1.000 0.0133(17) d . . .
N7 N Uani 0.5259(5) 0.6225(5) 0.9324(4) 1.000 0.0138(17) d . . .
F8 F Uani 0.8736(11) 0.6500(12) 0.9208(8) 0.553(18) 0.0317(16) d DUP A 1
N8 N Uani 0.5268(5) 0.4476(5) 0.8353(4) 1.000 0.0121(17) d . . .
F8A F Uani 0.8784(13) 0.6057(15) 0.9249(9) 0.447(18) 0.0315(16) d DUP A 2
F9 F Uani 0.6958(12) 0.6616(14) 0.8227(8) 0.553(18) 0.0304(16) d DUP A 1
F9A F Uani 0.7175(14) 0.6698(18) 0.8475(10) 0.447(18) 0.0304(16) d DUP A 2
F10 F Uani 0.8723(12) 0.7431(10) 0.8246(9) 0.553(18) 0.0303(16) d DUP A 1
F10A F Uani 0.9082(15) 0.7330(12) 0.8558(11) 0.447(18) 0.0309(16) d DUP A 2
O1 O Uani 0.7448(5) 0.4029(5) 0.7663(4) 1.000 0.0319(19) d . . .
C1 C Uani 0.3821(6) 0.4607(6) 0.6586(5) 1.000 0.0152(19) d . . .
O2 O Uani 0.9496(5) 0.4911(5) 0.7725(4) 1.000 0.0275(17) d . . .
C2 C Uani 0.4636(6) 0.3010(7) 0.5932(5) 1.000 0.017(2) d . . .
O3 O Uani 0.7563(6) 0.5270(6) 0.6735(4) 1.000 0.042(2) d . . .
C3 C Uani 0.5227(7) 0.1990(6) 0.5727(5) 1.000 0.0165(19) d . . .
C4 C Uani 0.5146(7) 0.1521(7) 0.4856(5) 1.000 0.020(2) d . . .
C5 C Uani 0.4490(7) 0.2009(7) 0.4200(5) 1.000 0.018(2) d . . .
C6 C Uani 0.3910(7) 0.3033(6) 0.4405(5) 1.000 0.0171(19) d . . .
C7 C Uani 0.3990(6) 0.3516(6) 0.5282(5) 1.000 0.0163(19) d . . .
C8 C Uani 0.2871(7) 0.5357(7) 0.5302(5) 1.000 0.017(2) d . . .
C9 C Uani 0.2095(7) 0.6240(6) 0.6544(5) 1.000 0.0149(19) d . . .
C10 C Uani 0.0935(6) 0.6374(6) 0.5205(5) 1.000 0.0137(19) d . . .
C11 C Uani 0.0465(6) 0.6315(6) 0.4319(5) 1.000 0.017(2) d . . .
C12 C Uani -0.0548(7) 0.6915(6) 0.4081(5) 1.000 0.017(2) d . . .
C13 C Uani -0.1072(7) 0.7559(7) 0.4693(5) 1.000 0.020(2) d . . .
C14 C Uani -0.0590(6) 0.7609(6) 0.5584(5) 1.000 0.0157(19) d . . .
C15 C Uani 0.0424(6) 0.7006(6) 0.5825(5) 1.000 0.0146(19) d . . .
C16 C Uani 0.0870(6) 0.7292(6) 0.7461(5) 1.000 0.0162(19) d . . .
C17 C Uani 0.3064(6) 0.7209(6) 0.8404(5) 1.000 0.0116(19) d . . .
C18 C Uani 0.2134(7) 0.8693(6) 0.9067(5) 1.000 0.0141(19) d . . .
C19 C Uani 0.1325(6) 0.9489(6) 0.9269(5) 1.000 0.0151(19) d . . .
C20 C Uani 0.1708(7) 1.0283(7) 1.0152(5) 1.000 0.022(2) d . . .
C21 C Uani 0.2870(7) 1.0248(7) 1.0800(5) 1.000 0.019(2) d . . .
C22 C Uani 0.3680(7) 0.9457(6) 1.0596(5) 1.000 0.018(2) d . . .
C23 C Uani 0.3277(7) 0.8675(6) 0.9714(5) 1.000 0.016(2) d . . .
C24 C Uani 0.5110(6) 0.7510(6) 0.9699(5) 1.000 0.017(2) d . . .
C25 C Uani 0.4724(6) 0.5494(6) 0.8455(5) 1.000 0.0148(19) d . . .
C26 C Uani 0.6205(6) 0.5682(6) 0.9789(5) 1.000 0.0146(19) d . . .
C27 C Uani 0.7035(7) 0.6086(7) 1.0673(5) 1.000 0.018(2) d . . .
C28 C Uani 0.7885(6) 0.5312(7) 1.0907(5) 1.000 0.019(2) d . . .
C29 C Uani 0.7884(7) 0.4182(7) 1.0279(5) 1.000 0.020(2) d . . .
C30 C Uani 0.7041(6) 0.3769(6) 0.9402(5) 1.000 0.0163(19) d . . .
C31 C Uani 0.6212(6) 0.4546(6) 0.9170(5) 1.000 0.0144(19) d . . .
C32 C Uani 0.4827(7) 0.3396(6) 0.7536(5) 1.000 0.016(2) d . . .
F11 F Uani 0.4018(18) 1.0524(12) 0.6741(13) 0.45(3) 0.0287(15) d DUP B 3
F11A F Uani 0.3717(15) 1.0569(10) 0.6467(11) 0.55(3) 0.0291(15) d DUP B 4
F12 F Uani 0.324(2) 0.8805(14) 0.6793(12) 0.45(3) 0.0285(15) d DUP B 3
F12A F Uani 0.3163(16) 0.8783(12) 0.6565(10) 0.55(3) 0.0286(15) d DUP B 4
F13 F Uani 0.2134(19) 0.9528(13) 0.5780(11) 0.45(3) 0.0293(13) d DUP B 3
F13A F Uani 0.1763(16) 0.9608(11) 0.5778(9) 0.55(3) 0.0289(13) d DUP B 4
O4 O Uani 0.1202(5) 0.9849(5) 0.7351(4) 1.000 0.0254(17) d . . .
O5 O Uani 0.2081(5) 1.1806(5) 0.7294(4) 1.000 0.0254(17) d . . .
O6 O Uani 0.3419(5) 1.0853(5) 0.8273(4) 1.000 0.0333(17) d . . .
C33 C Uani 0.8157(15) 0.6442(16) 0.8357(11) 0.553(18) 0.0307(14) d DUP A 1
C33A C Uani 0.8290(17) 0.635(2) 0.8494(14) 0.447(18) 0.0307(14) d DUP A 2
C34 C Uani 0.293(2) 0.9837(19) 0.6639(14) 0.45(3) 0.0288(13) d DUP B 3
C34A C Uani 0.2794(18) 0.9850(16) 0.6540(12) 0.55(3) 0.0288(13) d DUP B 4
H3 H Uiso 0.56587 0.16391 0.61630 1.000 0.0200 c RU . .
H4 H Uiso 0.55536 0.08373 0.46910 1.000 0.0240 c RU . .
H5 H Uiso 0.44406 0.16309 0.36032 1.000 0.0220 c RU . .
H6 H Uiso 0.34825 0.33834 0.39675 1.000 0.0210 c RU . .
H8A H Uiso 0.24282 0.49066 0.46541 1.000 0.0200 c RU . .
H8B H Uiso 0.35301 0.60393 0.53774 1.000 0.0200 c RU . .
H11 H Uiso 0.08187 0.58868 0.39014 1.000 0.0200 c RU . .
H12 H Uiso -0.09030 0.68916 0.34795 1.000 0.0200 c RU . .
H13 H Uiso -0.17634 0.79658 0.45007 1.000 0.0240 c RU . .
H14 H Uiso -0.09408 0.80377 0.60031 1.000 0.0190 c RU . .
H16A H Uiso 0.03463 0.79504 0.74419 1.000 0.0200 c RU . .
H16B H Uiso 0.03650 0.65701 0.74858 1.000 0.0200 c RU . .
H19 H Uiso 0.05449 0.94947 0.88270 1.000 0.0180 c RU . .
H20 H Uiso 0.11860 1.08516 1.03204 1.000 0.0260 c RU . .
H21 H Uiso 0.31018 1.07896 1.13986 1.000 0.0230 c RU . .
H22 H Uiso 0.44646 0.94492 1.10317 1.000 0.0220 c RU . .
H24A H Uiso 0.57434 0.80773 0.96312 1.000 0.0200 c RU . .
H24B H Uiso 0.52957 0.77093 1.03455 1.000 0.0200 c RU . .
H27 H Uiso 0.70227 0.68481 1.10938 1.000 0.0210 c RU . .
H28 H Uiso 0.84788 0.55518 1.15036 1.000 0.0230 c RU . .
H29 H Uiso 0.84854 0.36827 1.04633 1.000 0.0240 c RU . .
H30 H Uiso 0.70342 0.29950 0.89850 1.000 0.0190 c RU . .
H32A H Uiso 0.40677 0.28811 0.75127 1.000 0.0190 c RU . .
H32B H Uiso 0.55015 0.28839 0.75541 1.000 0.0190 c RU . .
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'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C9 89.8(3) . . . yes
C1 Pt1 C17 176.3(3) . . . yes
C1 Pt1 C25 90.1(3) . . . yes
C9 Pt1 C17 89.8(3) . . . yes
C9 Pt1 C25 179.8(3) . . . yes
C17 Pt1 C25 90.3(3) . . . yes
O1 S1 C33 105.8(6) . . . yes
O1 S1 C33A 101.5(8) . . . yes
O2 S1 O3 114.4(4) . . . yes
O2 S1 C33 105.8(6) . . . yes
O2 S1 C33A 101.0(7) . . . yes
O1 S1 O2 113.4(4) . . . yes
O1 S1 O3 115.5(4) . . . yes
O3 S1 C33A 109.0(8) . . . yes
O3 S1 C33 100.1(6) . . . yes
O5 S2 C34 105.1(8) . . . yes
O5 S2 C34A 101.3(7) . . . yes
O4 S2 C34 105.4(8) . . . yes
O6 S2 C34A 105.3(7) . . . yes
O6 S2 C34 99.4(8) . . . yes
O4 S2 O6 115.6(4) . . . yes
O5 S2 O6 114.2(4) . . . yes
O4 S2 O5 114.7(4) . . . yes
O4 S2 C34A 103.4(7) . . . yes
C2 N1 C32 125.0(6) . . . yes
C1 N1 C2 110.5(6) . . . yes
C1 N1 C32 123.6(6) . . . yes
C1 N2 C8 126.0(6) . . . yes
C7 N2 C8 123.2(6) . . . yes
C1 N2 C7 110.3(6) . . . yes
C8 N3 C10 123.5(6) . . . yes
C8 N3 C9 124.9(6) . . . yes
C9 N3 C10 110.4(6) . . . yes
C15 N4 C16 124.7(6) . . . yes
C9 N4 C15 110.4(6) . . . yes
C9 N4 C16 124.2(6) . . . yes
C16 N5 C18 124.5(6) . . . yes
C16 N5 C17 124.0(6) . . . yes
C17 N5 C18 110.5(6) . . . yes
C23 N6 C24 123.5(6) . . . yes
C17 N6 C23 110.2(6) . . . yes
C17 N6 C24 125.9(6) . . . yes
C24 N7 C25 125.9(6) . . . yes
C25 N7 C26 109.9(6) . . . yes
C24 N7 C26 122.9(6) . . . yes
C25 N8 C32 123.8(6) . . . yes
C25 N8 C31 110.6(6) . . . yes
C31 N8 C32 125.3(6) . . . yes
Pt1 C1 N2 126.4(5) . . . yes
Pt1 C1 N1 126.0(5) . . . yes
N1 C1 N2 107.6(6) . . . yes
C3 C2 C7 121.7(7) . . . no
N1 C2 C7 105.8(7) . . . yes
N1 C2 C3 132.5(7) . . . yes
C2 C3 C4 115.9(7) . . . no
C3 C4 C5 122.8(8) . . . no
C4 C5 C6 121.3(7) . . . no
C5 C6 C7 116.3(7) . . . no
N2 C7 C2 105.8(6) . . . yes
C2 C7 C6 121.9(7) . . . no
N2 C7 C6 132.3(7) . . . yes
N2 C8 N3 113.5(6) . . . yes
Pt1 C9 N4 126.1(5) . . . yes
Pt1 C9 N3 127.0(6) . . . yes
N3 C9 N4 106.9(6) . . . yes
N3 C10 C11 131.3(7) . . . yes
C11 C10 C15 122.4(7) . . . no
N3 C10 C15 106.4(6) . . . yes
C10 C11 C12 116.1(7) . . . no
C11 C12 C13 122.5(7) . . . no
C12 C13 C14 120.8(7) . . . no
C13 C14 C15 116.8(7) . . . no
N4 C15 C14 132.6(7) . . . yes
N4 C15 C10 106.0(6) . . . yes
C10 C15 C14 121.4(7) . . . no
N4 C16 N5 111.6(6) . . . yes
Pt1 C17 N6 126.3(5) . . . yes
Pt1 C17 N5 126.5(5) . . . yes
N5 C17 N6 107.2(6) . . . yes
C19 C18 C23 121.8(7) . . . no
N5 C18 C23 106.1(7) . . . yes
N5 C18 C19 132.0(7) . . . yes
C18 C19 C20 116.9(7) . . . no
C19 C20 C21 120.5(7) . . . no
C20 C21 C22 122.6(7) . . . no
C21 C22 C23 115.9(7) . . . no
N6 C23 C22 131.6(7) . . . yes
N6 C23 C18 106.0(6) . . . yes
C18 C23 C22 122.4(7) . . . no
N6 C24 N7 113.5(6) . . . yes
N7 C25 N8 107.7(6) . . . yes
Pt1 C25 N7 126.3(5) . . . yes
Pt1 C25 N8 126.0(5) . . . yes
N7 C26 C27 131.5(7) . . . yes
C27 C26 C31 121.8(7) . . . no
N7 C26 C31 106.7(6) . . . yes
C26 C27 C28 116.2(7) . . . no
C27 C28 C29 121.3(7) . . . no
C28 C29 C30 122.5(7) . . . no
C29 C30 C31 116.0(7) . . . no
N8 C31 C30 132.6(7) . . . yes
N8 C31 C26 105.2(6) . . . yes
C26 C31 C30 122.2(7) . . . no
N1 C32 N8 113.7(6) . . . yes
C4 C3 H3 122.00 . . . no
C2 C3 H3 122.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C6 C5 H5 119.00 . . . no
C4 C5 H5 119.00 . . . no
C7 C6 H6 122.00 . . . no
C5 C6 H6 122.00 . . . no
N2 C8 H8B 109.00 . . . no
N2 C8 H8A 109.00 . . . no
H8A C8 H8B 108.00 . . . no
N3 C8 H8A 109.00 . . . no
N3 C8 H8B 109.00 . . . no
C12 C11 H11 122.00 . . . no
C10 C11 H11 122.00 . . . no
C13 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C15 C14 H14 122.00 . . . no
C13 C14 H14 122.00 . . . no
N4 C16 H16B 109.00 . . . no
N5 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N5 C16 H16A 109.00 . . . no
N4 C16 H16A 109.00 . . . no
C18 C19 H19 122.00 . . . no
C20 C19 H19 122.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 119.00 . . . no
C22 C21 H21 119.00 . . . no
C21 C22 H22 122.00 . . . no
C23 C22 H22 122.00 . . . no
N6 C24 H24A 109.00 . . . no
N7 C24 H24A 109.00 . . . no
N6 C24 H24B 109.00 . . . no
N7 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C28 C27 H27 122.00 . . . no
C26 C27 H27 122.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C28 H28 119.00 . . . no
C30 C29 H29 119.00 . . . no
C28 C29 H29 119.00 . . . no
C31 C30 H30 122.00 . . . no
C29 C30 H30 122.00 . . . no
H32A C32 H32B 108.00 . . . no
N1 C32 H32A 109.00 . . . no
N1 C32 H32B 109.00 . . . no
N8 C32 H32A 109.00 . . . no
N8 C32 H32B 109.00 . . . no
S1 C33 F8 114.2(13) . . . yes
S1 C33 F10 110.4(12) . . . yes
F8 C33 F9 108.9(14) . . . yes
S1 C33 F9 110.0(12) . . . yes
F9 C33 F10 104.7(16) . . . yes
F8 C33 F10 108.2(15) . . . yes
S1 C33A F9A 114.2(15) . . . yes
S1 C33A F10A 110.3(15) . . . yes
F8A C33A F10A 108.1(17) . . . yes
F9A C33A F10A 108(2) . . . yes
F8A C33A F9A 107.2(17) . . . yes
S1 C33A F8A 108.5(16) . . . yes
S2 C34 F12 108.6(16) . . . yes
S2 C34 F13 115.9(17) . . . yes
F11 C34 F12 106(2) . . . yes
F11 C34 F13 108.0(19) . . . yes
F12 C34 F13 108.7(19) . . . yes
S2 C34 F11 109.1(16) . . . yes
F12A C34A F13A 108.2(16) . . . yes
S2 C34A F11A 111.8(13) . . . yes
S2 C34A F12A 115.0(14) . . . yes
S2 C34A F13A 107.0(14) . . . yes
F11A C34A F12A 108.4(18) . . . yes
F11A C34A F13A 106.0(16) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.978(7) . . yes
Pt1 C9 1.970(8) . . yes
Pt1 C17 1.976(7) . . yes
Pt1 C25 1.978(7) . . yes
S1 O2 1.449(6) . . yes
S1 O3 1.428(7) . . yes
S1 O1 1.445(6) . . yes
S1 C33A 1.83(2) . . yes
S1 C33 1.807(18) . . yes
S2 C34A 1.843(19) . . yes
S2 O6 1.445(6) . . yes
S2 C34 1.82(2) . . yes
S2 O4 1.448(6) . . yes
S2 O5 1.433(6) . . yes
N1 C2 1.404(10) . . yes
N1 C32 1.458(10) . . yes
N1 C1 1.343(10) . . yes
N2 C7 1.406(10) . . yes
N2 C1 1.346(10) . . yes
N2 C8 1.462(10) . . yes
N3 C9 1.353(10) . . yes
N3 C10 1.403(10) . . yes
N3 C8 1.465(10) . . yes
N4 C16 1.475(10) . . yes
N4 C9 1.360(10) . . yes
N4 C15 1.401(10) . . yes
N5 C17 1.346(10) . . yes
N5 C16 1.474(10) . . yes
N5 C18 1.406(10) . . yes
N6 C24 1.474(10) . . yes
N6 C23 1.408(10) . . yes
N6 C17 1.354(10) . . yes
N7 C26 1.403(10) . . yes
N7 C25 1.353(10) . . yes
N7 C24 1.461(10) . . yes
N8 C32 1.457(10) . . yes
N8 C31 1.413(10) . . yes
F8 C33 1.35(2) . . yes
N8 C25 1.344(10) . . yes
F8A C33A 1.36(3) . . yes
F9 C33 1.34(2) . . yes
F9A C33A 1.34(3) . . yes
F10 C33 1.35(2) . . yes
F10A C33A 1.34(3) . . yes
C2 C7 1.405(11) . . no
C2 C3 1.393(11) . . no
C3 C4 1.374(11) . . no
C4 C5 1.402(11) . . no
C5 C6 1.389(11) . . no
C6 C7 1.385(11) . . no
C10 C11 1.389(11) . . no
C10 C15 1.397(10) . . no
C11 C12 1.381(11) . . no
C12 C13 1.402(11) . . no
C13 C14 1.400(11) . . no
C14 C15 1.385(10) . . no
C18 C19 1.383(11) . . no
C18 C23 1.395(11) . . no
C19 C20 1.395(11) . . no
C20 C21 1.416(11) . . no
C21 C22 1.381(12) . . no
C22 C23 1.388(11) . . no
C26 C27 1.387(11) . . no
C26 C31 1.405(10) . . no
C27 C28 1.390(12) . . no
C28 C29 1.405(11) . . no
C29 C30 1.383(11) . . no
C30 C31 1.377(10) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C11 H11 0.9500 . . no
F11 C34 1.35(3) . . yes
F11A C34A 1.35(3) . . yes
C12 H12 0.9500 . . no
F12 C34 1.33(3) . . yes
F12A C34A 1.32(2) . . yes
F13 C34 1.35(3) . . yes
C13 H13 0.9500 . . no
F13A C34A 1.36(2) . . yes
C14 H14 0.9500 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
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
_geom_hbond_publ_flag
C4 H4 F11A 0.9500 2.5400 3.386(18) 148.00 2_666 yes
C6 H6 O3 0.9500 2.3600 3.280(10) 163.00 2_666 yes
C8 H8A O3 0.9900 2.2900 3.150(10) 144.00 2_666 yes
C11 H11 O2 0.9500 2.5100 3.328(10) 144.00 2_666 yes
C12 H12 O5 0.9500 2.4400 3.196(10) 136.00 2_576 yes
C16 H16A O4 0.9900 2.3800 2.988(10) 119.00 . yes
C16 H16B O2 0.9900 2.2800 3.258(10) 171.00 1_455 yes
C20 H20 F10A 0.9500 2.4700 3.323(18) 149.00 2_677 yes
C22 H22 O6 0.9500 2.3900 3.308(10) 162.00 2_677 yes
C24 H24B O6 0.9900 2.3300 3.159(10) 141.00 2_677 yes
C27 H27 O5 0.9500 2.5000 3.325(10) 145.00 2_677 yes
C28 H28 O2 0.9500 2.4100 3.177(10) 137.00 2_767 yes
C32 H32A O5 0.9900 2.3500 3.327(10) 171.00 1_545 yes
C32 H32B O1 0.9900 2.4100 2.924(10) 112.00 . yes
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
C9 Pt1 C1 N1 -164.8(7) . . . . no
C9 Pt1 C1 N2 16.4(7) . . . . no
C25 Pt1 C1 N1 15.4(7) . . . . no
C25 Pt1 C1 N2 -163.4(7) . . . . no
C1 Pt1 C9 N3 -14.2(7) . . . . no
C1 Pt1 C9 N4 166.6(7) . . . . no
C17 Pt1 C9 N3 162.1(7) . . . . no
C17 Pt1 C9 N4 -17.1(7) . . . . no
C9 Pt1 C17 N5 16.1(7) . . . . no
C9 Pt1 C17 N6 -163.5(7) . . . . no
C25 Pt1 C17 N5 -164.1(7) . . . . no
C25 Pt1 C17 N6 16.3(7) . . . . no
C1 Pt1 C25 N7 161.9(7) . . . . no
C1 Pt1 C25 N8 -16.8(7) . . . . no
C17 Pt1 C25 N7 -14.5(7) . . . . no
C17 Pt1 C25 N8 166.9(7) . . . . no
O2 S1 C33 F8 -57.9(14) . . . . no
O2 S1 C33 F9 179.4(11) . . . . no
O2 S1 C33 F10 64.2(13) . . . . no
O3 S1 C33 F8 -177.0(12) . . . . no
O3 S1 C33 F9 60.3(13) . . . . no
O3 S1 C33 F10 -54.9(13) . . . . no
O1 S1 C33 F9 -60.1(13) . . . . no
O1 S1 C33 F10 -175.2(11) . . . . no
O1 S1 C33 F8 62.7(14) . . . . no
O4 S2 C34A F11A 170.7(13) . . . . no
O4 S2 C34A F12A -65.1(16) . . . . no
O5 S2 C34A F13A -64.1(13) . . . . no
O6 S2 C34A F11A -67.6(14) . . . . no
O6 S2 C34A F12A 56.6(16) . . . . no
O6 S2 C34A F13A 176.7(11) . . . . no
O4 S2 C34A F13A 55.0(13) . . . . no
O5 S2 C34A F11A 51.6(15) . . . . no
O5 S2 C34A F12A 175.8(14) . . . . no
C2 N1 C1 Pt1 -178.4(5) . . . . no
C2 N1 C1 N2 0.6(8) . . . . no
C32 N1 C1 Pt1 12.2(10) . . . . no
C32 N1 C1 N2 -168.8(6) . . . . no
C1 N1 C2 C3 -178.8(8) . . . . no
C1 N1 C2 C7 -0.2(8) . . . . no
C32 N1 C2 C3 -9.6(13) . . . . no
C32 N1 C2 C7 169.0(7) . . . . no
C1 N1 C32 N8 -44.1(10) . . . . no
C2 N1 C32 N8 148.1(7) . . . . no
C7 N2 C1 Pt1 178.3(5) . . . . no
C7 N2 C1 N1 -0.8(8) . . . . no
C1 N2 C7 C6 179.3(8) . . . . no
C8 N2 C7 C2 173.2(7) . . . . no
C8 N2 C7 C6 -8.2(13) . . . . no
C1 N2 C8 N3 -35.2(10) . . . . no
C7 N2 C8 N3 153.4(6) . . . . no
C8 N2 C1 Pt1 5.9(11) . . . . no
C8 N2 C1 N1 -173.1(7) . . . . no
C1 N2 C7 C2 0.6(8) . . . . no
C9 N3 C8 N2 37.5(10) . . . . no
C10 N3 C8 N2 -156.7(6) . . . . no
C8 N3 C9 Pt1 -10.6(11) . . . . no
C8 N3 C10 C11 9.4(12) . . . . no
C8 N3 C10 C15 -169.3(7) . . . . no
C9 N3 C10 C11 177.0(8) . . . . no
C9 N3 C10 C15 -1.7(8) . . . . no
C8 N3 C9 N4 168.8(7) . . . . no
C10 N3 C9 Pt1 -178.0(5) . . . . no
C10 N3 C9 N4 1.4(8) . . . . no
C16 N4 C9 Pt1 -10.2(10) . . . . no
C16 N4 C9 N3 170.5(6) . . . . no
C9 N4 C15 C10 -0.4(8) . . . . no
C9 N4 C15 C14 -177.8(8) . . . . no
C16 N4 C15 C10 -171.4(6) . . . . no
C16 N4 C15 C14 11.2(12) . . . . no
C9 N4 C16 N5 43.2(9) . . . . no
C15 N4 C16 N5 -147.0(7) . . . . no
C15 N4 C9 N3 -0.6(8) . . . . no
C15 N4 C9 Pt1 178.8(5) . . . . no
C18 N5 C16 N4 148.7(7) . . . . no
C17 N5 C16 N4 -44.5(9) . . . . no
C18 N5 C17 Pt1 -179.0(5) . . . . no
C16 N5 C17 Pt1 12.6(10) . . . . no
C16 N5 C17 N6 -167.8(6) . . . . no
C17 N5 C18 C19 -178.7(8) . . . . no
C17 N5 C18 C23 -0.9(8) . . . . no
C16 N5 C18 C23 167.5(7) . . . . no
C18 N5 C17 N6 0.7(8) . . . . no
C16 N5 C18 C19 -10.4(13) . . . . no
C23 N6 C17 Pt1 179.5(5) . . . . no
C23 N6 C17 N5 -0.2(8) . . . . no
C24 N6 C17 Pt1 5.7(10) . . . . no
C24 N6 C17 N5 -174.0(6) . . . . no
C24 N6 C23 C22 -7.1(13) . . . . no
C17 N6 C24 N7 -34.2(10) . . . . no
C23 N6 C24 N7 152.8(6) . . . . no
C24 N6 C23 C18 173.6(6) . . . . no
C17 N6 C23 C18 -0.4(8) . . . . no
C17 N6 C23 C22 178.9(8) . . . . no
C25 N7 C24 N6 36.4(10) . . . . no
C24 N7 C25 Pt1 -9.9(10) . . . . no
C24 N7 C25 N8 169.0(6) . . . . no
C26 N7 C25 Pt1 -176.8(5) . . . . no
C26 N7 C25 N8 2.0(8) . . . . no
C24 N7 C26 C27 10.4(12) . . . . no
C24 N7 C26 C31 -169.2(6) . . . . no
C25 N7 C26 C27 177.8(8) . . . . no
C25 N7 C26 C31 -1.7(8) . . . . no
C26 N7 C24 N6 -158.2(6) . . . . no
C31 N8 C25 N7 -1.5(8) . . . . no
C32 N8 C25 Pt1 -9.5(10) . . . . no
C31 N8 C25 Pt1 177.3(5) . . . . no
C25 N8 C31 C26 0.5(8) . . . . no
C25 N8 C31 C30 -178.1(8) . . . . no
C32 N8 C25 N7 171.7(6) . . . . no
C31 N8 C32 N1 -145.2(7) . . . . no
C25 N8 C32 N1 42.6(10) . . . . no
C32 N8 C31 C30 8.8(13) . . . . no
C32 N8 C31 C26 -172.7(7) . . . . no
N1 C2 C7 N2 -0.2(8) . . . . no
C7 C2 C3 C4 0.5(12) . . . . no
C3 C2 C7 C6 -0.3(12) . . . . no
N1 C2 C7 C6 -179.1(7) . . . . no
C3 C2 C7 N2 178.6(7) . . . . no
N1 C2 C3 C4 178.9(8) . . . . no
C2 C3 C4 C5 -1.3(12) . . . . no
C3 C4 C5 C6 2.0(13) . . . . no
C4 C5 C6 C7 -1.6(12) . . . . no
C5 C6 C7 N2 -177.7(8) . . . . no
C5 C6 C7 C2 0.8(11) . . . . no
N3 C10 C11 C12 -178.8(7) . . . . no
C15 C10 C11 C12 -0.3(11) . . . . no
C11 C10 C15 N4 -177.6(7) . . . . no
C11 C10 C15 C14 0.2(12) . . . . no
N3 C10 C15 N4 1.2(8) . . . . no
N3 C10 C15 C14 179.0(7) . . . . no
C10 C11 C12 C13 0.6(11) . . . . no
C11 C12 C13 C14 -0.7(12) . . . . no
C12 C13 C14 C15 0.5(11) . . . . no
C13 C14 C15 N4 176.8(8) . . . . no
C13 C14 C15 C10 -0.3(11) . . . . no
C23 C18 C19 C20 0.4(11) . . . . no
N5 C18 C23 N6 0.7(8) . . . . no
C19 C18 C23 N6 178.9(7) . . . . no
C19 C18 C23 C22 -0.5(12) . . . . no
N5 C18 C23 C22 -178.7(7) . . . . no
N5 C18 C19 C20 178.0(8) . . . . no
C18 C19 C20 C21 -0.6(11) . . . . no
C19 C20 C21 C22 1.0(13) . . . . no
C20 C21 C22 C23 -1.1(12) . . . . no
C21 C22 C23 N6 -178.4(8) . . . . no
C21 C22 C23 C18 0.8(11) . . . . no
N7 C26 C27 C28 -178.5(8) . . . . no
C31 C26 C27 C28 0.9(11) . . . . no
N7 C26 C31 N8 0.8(8) . . . . no
N7 C26 C31 C30 179.5(7) . . . . no
C27 C26 C31 N8 -178.8(7) . . . . no
C27 C26 C31 C30 -0.1(12) . . . . no
C26 C27 C28 C29 -0.6(12) . . . . no
C27 C28 C29 C30 -0.6(13) . . . . no
C28 C29 C30 C31 1.4(12) . . . . no
C29 C30 C31 N8 177.3(8) . . . . no
C29 C30 C31 C26 -1.0(11) . . . . no
