# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1979092'
loop_
_audit_author_name
_audit_author_address
'Pedro Ivo da Silva Maia'
;UFTM
Brazil
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[Pt(fenbzEttsc)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H21 N5 O Pt S'
_chemical_formula_sum            'C25 H21 N5 O Pt S'
_chemical_formula_weight         634.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3572(3)
_cell_length_b                   12.3495(5)
_cell_length_c                   24.1793(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                90
_cell_volume                     2194.70(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4081
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.09?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.518
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1660
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13553
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.112
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3890
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.5389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3890
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.24831(2) 0.50228(2) 0.25228(2) 0.03134(10) Uani 1 1 d . . . . .
S1 S 0.3316(2) 0.45277(12) 0.16710(6) 0.0443(4) Uani 1 1 d . . . . .
O1 O -0.0792(5) 0.2996(3) 0.42413(16) 0.0560(10) Uani 1 1 d . . . . .
N4 N 0.1753(5) 0.5446(3) 0.32787(17) 0.0349(10) Uani 1 1 d . . . . .
N1 N 0.2342(5) 0.3473(3) 0.26766(18) 0.0328(10) Uani 1 1 d . . . . .
N2 N 0.2738(6) 0.2704(3) 0.22623(18) 0.0368(10) Uani 1 1 d . . . . .
N3 N 0.3602(6) 0.2451(3) 0.13783(18) 0.0505(12) Uani 1 1 d . . . . .
H3 H 0.3961 0.2727 0.1075 0.061 Uiso 1 1 calc R U . . .
N5 N 0.2598(5) 0.6653(4) 0.24324(17) 0.0368(11) Uani 1 1 d . . . . .
C14 C 0.1340(7) 0.4749(4) 0.3697(2) 0.0354(12) Uani 1 1 d . . . . .
C4 C 0.1365(7) 0.3623(4) 0.3619(2) 0.0350(12) Uani 1 1 d . . . . .
C2 C 0.1885(7) 0.3022(4) 0.3152(2) 0.0333(12) Uani 1 1 d . . . . .
C1 C 0.3194(7) 0.3136(4) 0.1805(2) 0.0378(13) Uani 1 1 d . . . . .
C6 C 0.3452(7) 0.1290(4) 0.1420(2) 0.0433(13) Uani 1 1 d . . . . .
H6A H 0.2231 0.1097 0.1519 0.052 Uiso 1 1 calc R U . . .
H6B H 0.4299 0.1025 0.1708 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3865(8) 0.0767(4) 0.0873(2) 0.0562(15) Uani 1 1 d . . . . .
H7A H 0.3132 0.1097 0.0581 0.084 Uiso 1 1 calc R U . . .
H7B H 0.3596 0.0007 0.0888 0.084 Uiso 1 1 calc R U . . .
H7C H 0.5128 0.0865 0.0803 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1829(8) 0.1800(4) 0.3170(2) 0.0430(14) Uani 1 1 d . . . . .
H3A H 0.1091 0.1535 0.2862 0.064 Uiso 1 1 calc R U . . .
H3B H 0.1320 0.1570 0.3510 0.064 Uiso 1 1 calc R U . . .
H3C H 0.3041 0.1519 0.3151 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0777(7) 0.2966(4) 0.4100(2) 0.0389(12) Uani 1 1 d . . . . .
C8 C 0.2156(7) 0.2348(4) 0.44463(19) 0.0385(12) Uani 1 1 d . . . . .
C9 C 0.4000(8) 0.2577(4) 0.4442(2) 0.0536(15) Uani 1 1 d . . . . .
H9 H 0.4417 0.3096 0.4200 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5213(8) 0.2045(5) 0.4792(3) 0.0630(17) Uani 1 1 d . . . . .
H10 H 0.6448 0.2204 0.4788 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4594(10) 0.1274(5) 0.5148(3) 0.0679(19) Uani 1 1 d . . . . .
H11 H 0.5413 0.0922 0.5390 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2766(10) 0.1019(5) 0.5148(3) 0.0623(17) Uani 1 1 d . . . . .
H12 H 0.2357 0.0490 0.5386 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1577(8) 0.1543(4) 0.4801(2) 0.0493(15) Uani 1 1 d . . . . .
H13 H 0.0350 0.1363 0.4799 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0949(7) 0.5231(4) 0.4213(2) 0.0432(13) Uani 1 1 d . . . . .
H15 H 0.0676 0.4780 0.4506 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0954(7) 0.6314(4) 0.4299(2) 0.0445(13) Uani 1 1 d . . . . .
H16 H 0.0720 0.6587 0.4647 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1316(7) 0.7040(4) 0.3858(2) 0.0372(12) Uani 1 1 d . . . . .
C18 C 0.1733(7) 0.6552(4) 0.3364(2) 0.0371(12) Uani 1 1 d . . . . .
C19 C 0.2168(7) 0.7198(4) 0.2911(2) 0.0359(13) Uani 1 1 d . . . . .
C20 C 0.2965(7) 0.7232(4) 0.1989(2) 0.0442(14) Uani 1 1 d . . . . .
H20 H 0.3229 0.6872 0.1664 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2968(8) 0.8349(4) 0.1992(3) 0.0514(15) Uani 1 1 d . . . . .
H21 H 0.3244 0.8721 0.1673 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2572(7) 0.8921(4) 0.2459(2) 0.0525(17) Uani 1 1 d . . . . .
H22 H 0.2571 0.9674 0.2460 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2157(7) 0.8319(4) 0.2946(2) 0.0418(13) Uani 1 1 d . . . . .
C24 C 0.1692(8) 0.8810(4) 0.3450(3) 0.0506(15) Uani 1 1 d . . . . .
H24 H 0.1647 0.9561 0.3480 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1315(7) 0.8184(4) 0.3888(2) 0.0478(14) Uani 1 1 d . . . . .
H25 H 0.1045 0.8515 0.4219 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.954(4) . ?
Pt1 N4 1.997(4) . ?
Pt1 N5 2.027(5) . ?
Pt1 S1 2.2593(14) . ?
S1 C1 1.752(5) . ?
O1 C5 1.219(5) . ?
N4 C14 1.372(6) . ?
N4 C18 1.382(6) . ?
N1 C2 1.333(7) . ?
N1 N2 1.420(6) . ?
N2 C1 1.286(6) . ?
N3 C1 1.377(7) . ?
N3 C6 1.442(6) . ?
N3 H3 0.8600 . ?
N5 C20 1.327(7) . ?
N5 C19 1.388(7) . ?
C14 C4 1.404(6) . ?
C14 C15 1.423(7) . ?
C4 C2 1.418(7) . ?
C4 C5 1.498(7) . ?
C2 C3 1.509(7) . ?
C6 C7 1.515(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C8 1.496(7) . ?
C8 C9 1.386(7) . ?
C8 C13 1.392(6) . ?
C9 C10 1.370(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.354(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.427(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(7) . ?
C17 C25 1.414(7) . ?
C18 C19 1.403(7) . ?
C19 C23 1.387(7) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.436(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.419(8) . ?
C24 C25 1.348(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
N1 Pt1 N4 93.62(17) . . ?
N1 Pt1 N5 175.14(15) . . ?
N4 Pt1 N5 81.56(17) . . ?
N1 Pt1 S1 85.83(13) . . ?
N4 Pt1 S1 179.42(11) . . ?
N5 Pt1 S1 98.98(12) . . ?
C1 S1 Pt1 94.51(18) . . ?
C14 N4 C18 120.3(4) . . ?
C14 N4 Pt1 126.0(3) . . ?
C18 N4 Pt1 113.6(3) . . ?
C2 N1 N2 113.3(4) . . ?
C2 N1 Pt1 126.2(3) . . ?
N2 N1 Pt1 120.4(3) . . ?
C1 N2 N1 113.5(4) . . ?
C1 N3 C6 122.6(4) . . ?
C1 N3 H3 118.7 . . ?
C6 N3 H3 118.7 . . ?
C20 N5 C19 118.3(5) . . ?
C20 N5 Pt1 129.3(4) . . ?
C19 N5 Pt1 112.3(3) . . ?
N4 C14 C4 121.1(5) . . ?
N4 C14 C15 116.4(4) . . ?
C4 C14 C15 122.5(4) . . ?
C14 C4 C2 129.2(4) . . ?
C14 C4 C5 115.2(4) . . ?
C2 C4 C5 115.6(4) . . ?
N1 C2 C4 123.7(5) . . ?
N1 C2 C3 116.8(4) . . ?
C4 C2 C3 119.4(5) . . ?
N2 C1 N3 117.6(5) . . ?
N2 C1 S1 125.7(4) . . ?
N3 C1 S1 116.7(4) . . ?
N3 C6 C7 110.1(4) . . ?
N3 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C5 C8 119.1(4) . . ?
O1 C5 C4 120.7(5) . . ?
C8 C5 C4 119.9(4) . . ?
C9 C8 C13 118.4(5) . . ?
C9 C8 C5 122.1(4) . . ?
C13 C8 C5 119.4(5) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C16 C15 C14 123.2(5) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C25 118.7(5) . . ?
C18 C17 C16 115.2(4) . . ?
C25 C17 C16 126.1(5) . . ?
N4 C18 C17 124.3(4) . . ?
N4 C18 C19 116.1(5) . . ?
C17 C18 C19 119.5(5) . . ?
C23 C19 N5 122.4(5) . . ?
C23 C19 C18 121.2(5) . . ?
N5 C19 C18 116.4(5) . . ?
N5 C20 C21 122.3(6) . . ?
N5 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 121.3(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C19 C23 C24 118.8(5) . . ?
C19 C23 C22 117.8(5) . . ?
C24 C23 C22 123.5(5) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C17 122.2(5) . . ?
C24 C25 H25 118.9 . . ?
C17 C25 H25 118.9 . . ?

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
C2 N1 N2 C1 -179.4(4) . . . . ?
Pt1 N1 N2 C1 0.7(6) . . . . ?
C18 N4 C14 C4 -179.6(5) . . . . ?
Pt1 N4 C14 C4 -1.3(7) . . . . ?
C18 N4 C14 C15 -1.5(7) . . . . ?
Pt1 N4 C14 C15 176.7(4) . . . . ?
N4 C14 C4 C2 4.3(9) . . . . ?
C15 C14 C4 C2 -173.7(5) . . . . ?
N4 C14 C4 C5 -176.5(4) . . . . ?
C15 C14 C4 C5 5.6(8) . . . . ?
N2 N1 C2 C4 -177.5(5) . . . . ?
Pt1 N1 C2 C4 2.3(8) . . . . ?
N2 N1 C2 C3 -1.1(7) . . . . ?
Pt1 N1 C2 C3 178.7(4) . . . . ?
C14 C4 C2 N1 -4.8(9) . . . . ?
C5 C4 C2 N1 175.9(5) . . . . ?
C14 C4 C2 C3 178.8(5) . . . . ?
C5 C4 C2 C3 -0.5(7) . . . . ?
N1 N2 C1 N3 -179.9(4) . . . . ?
N1 N2 C1 S1 -0.8(7) . . . . ?
C6 N3 C1 N2 3.0(8) . . . . ?
C6 N3 C1 S1 -176.2(4) . . . . ?
Pt1 S1 C1 N2 0.5(5) . . . . ?
Pt1 S1 C1 N3 179.6(4) . . . . ?
C1 N3 C6 C7 176.0(5) . . . . ?
C14 C4 C5 O1 67.0(7) . . . . ?
C2 C4 C5 O1 -113.6(6) . . . . ?
C14 C4 C5 C8 -107.1(5) . . . . ?
C2 C4 C5 C8 72.3(6) . . . . ?
O1 C5 C8 C9 -156.2(5) . . . . ?
C4 C5 C8 C9 18.0(7) . . . . ?
O1 C5 C8 C13 21.4(7) . . . . ?
C4 C5 C8 C13 -164.4(5) . . . . ?
C13 C8 C9 C10 -2.0(8) . . . . ?
C5 C8 C9 C10 175.6(5) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C11 C12 C13 C8 -0.8(9) . . . . ?
C9 C8 C13 C12 2.3(8) . . . . ?
C5 C8 C13 C12 -175.4(5) . . . . ?
N4 C14 C15 C16 0.7(8) . . . . ?
C4 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 1.7(9) . . . . ?
C15 C16 C17 C18 -3.0(8) . . . . ?
C15 C16 C17 C25 178.2(5) . . . . ?
C14 N4 C18 C17 0.1(8) . . . . ?
Pt1 N4 C18 C17 -178.4(4) . . . . ?
C14 N4 C18 C19 -179.8(5) . . . . ?
Pt1 N4 C18 C19 1.7(6) . . . . ?
C25 C17 C18 N4 -178.9(5) . . . . ?
C16 C17 C18 N4 2.2(8) . . . . ?
C25 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C19 -177.9(5) . . . . ?
C20 N5 C19 C23 -1.8(7) . . . . ?
Pt1 N5 C19 C23 -180.0(4) . . . . ?
C20 N5 C19 C18 178.0(5) . . . . ?
Pt1 N5 C19 C18 -0.2(6) . . . . ?
N4 C18 C19 C23 178.8(5) . . . . ?
C17 C18 C19 C23 -1.1(8) . . . . ?
N4 C18 C19 N5 -1.0(7) . . . . ?
C17 C18 C19 N5 179.1(5) . . . . ?
C19 N5 C20 C21 1.3(8) . . . . ?
Pt1 N5 C20 C21 179.2(4) . . . . ?
N5 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
N5 C19 C23 C24 179.6(5) . . . . ?
C18 C19 C23 C24 -0.1(8) . . . . ?
N5 C19 C23 C22 1.4(8) . . . . ?
C18 C19 C23 C22 -178.4(5) . . . . ?
C21 C22 C23 C19 -0.6(7) . . . . ?
C21 C22 C23 C24 -178.7(6) . . . . ?
C19 C23 C24 C25 1.6(9) . . . . ?
C22 C23 C24 C25 179.7(5) . . . . ?
C23 C24 C25 C17 -1.8(9) . . . . ?
C18 C17 C25 C24 0.5(8) . . . . ?
C16 C17 C25 C24 179.3(5) . . . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.123

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1979093'
loop_
_audit_author_name
_audit_author_address
'Pedro Ivo da Silva Maia'
;UFTM
Brazil
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H21 N5 O Pt S'
_chemical_formula_sum            'C29 H21 N5 O Pt S'
_chemical_formula_weight         682.66

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7380(4)
_cell_length_b                   14.3284(5)
_cell_length_c                   14.5859(5)
_cell_angle_alpha                69.471(2)
_cell_angle_beta                 85.039(2)
_cell_angle_gamma                77.604(2)
_cell_volume                     2434.79(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8816
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.02

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.883
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28508
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8551
_reflns_number_gt                6529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+0.3969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8551
_refine_ls_number_parameters     663
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.01496(2) 1.06475(2) -0.12563(2) 0.04169(7) Uani 1 1 d . . . . .
Pt2 Pt 0.46209(2) 0.22921(2) 0.61958(2) 0.04493(7) Uani 1 1 d . . . . .
S1A S -0.05818(9) 1.22792(11) -0.13135(11) 0.0544(4) Uani 1 1 d . . . . .
S1B S 0.49560(9) 0.07186(11) 0.61013(11) 0.0596(4) Uani 1 1 d . . . . .
O1A O -0.2476(3) 0.7606(3) -0.0179(3) 0.0826(13) Uani 1 1 d . . . . .
O1B O 0.0990(3) 0.5294(3) 0.5299(3) 0.0928(15) Uani 1 1 d . . . . .
N2A N -0.2428(3) 1.1599(3) -0.1183(3) 0.0473(11) Uani 1 1 d . . . . .
N1A N -0.1709(3) 1.0708(3) -0.1185(3) 0.0411(10) Uani 1 1 d . . . . .
N4A N 0.0217(3) 0.9217(3) -0.1231(3) 0.0424(10) Uani 1 1 d . . . . .
N5A N 0.1464(3) 1.0482(4) -0.1332(3) 0.0519(12) Uani 1 1 d . . . . .
N3A N -0.2559(3) 1.3258(3) -0.1229(3) 0.0594(13) Uani 1 1 d . . . . .
H3A H -0.2182 1.3699 -0.1256 0.071 Uiso 1 1 calc R U . . .
N4B N 0.4313(3) 0.3694(3) 0.6245(3) 0.0441(11) Uani 1 1 d . . . . .
N5B N 0.6153(3) 0.2432(3) 0.6286(3) 0.0516(10) Uani 1 1 d . . . . .
N1B N 0.3097(3) 0.2244(3) 0.6134(3) 0.0439(11) Uani 1 1 d . . . . .
N2B N 0.2803(3) 0.1374(3) 0.6093(3) 0.0477(11) Uani 1 1 d . . . . .
N3B N 0.3443(3) -0.0245(3) 0.6025(3) 0.0630(13) Uani 1 1 d . . . . .
H3B H 0.4020 -0.0657 0.5960 0.076 Uiso 1 1 calc R U . . .
C1A C -0.1963(4) 1.2336(4) -0.1235(4) 0.0469(13) Uani 1 1 d . . . . .
C2A C -0.2175(3) 0.9944(4) -0.1139(4) 0.0444(13) Uani 1 1 d . . . . .
C4A C -0.1615(3) 0.8966(4) -0.1103(3) 0.0407(12) Uani 1 1 d . . . . .
C14A C -0.0481(3) 0.8605(4) -0.1151(4) 0.0446(13) Uani 1 1 d . . . . .
C18A C 0.1308(3) 0.8858(4) -0.1278(3) 0.0461(14) Uani 1 1 d . . . . .
C19A C 0.1977(3) 0.9547(4) -0.1339(3) 0.0496(14) Uani 1 1 d . . . . .
C20A C 0.2079(4) 1.1142(5) -0.1371(4) 0.0597(16) Uani 1 1 d . . . . .
H20A H 0.1747 1.1778 -0.1348 0.072 Uiso 1 1 calc R U . . .
C21A C 0.3184(4) 1.0922(6) -0.1445(4) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.3579 1.1408 -0.1478 0.088 Uiso 1 1 calc R U . . .
C22A C 0.3696(4) 1.0001(6) -0.1470(4) 0.079(2) Uani 1 1 d . . . . .
H22A H 0.4441 0.9857 -0.1530 0.095 Uiso 1 1 calc R U . . .
C23A C 0.3093(4) 0.9257(5) -0.1406(4) 0.0659(18) Uani 1 1 d . . . . .
C24A C 0.3530(4) 0.8267(6) -0.1403(5) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.4272 0.8066 -0.1444 0.098 Uiso 1 1 calc R U . . .
C25A C 0.2898(4) 0.7602(5) -0.1343(4) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.3212 0.6953 -0.1344 0.096 Uiso 1 1 calc R U . . .
C17A C 0.1746(4) 0.7880(4) -0.1276(4) 0.0578(16) Uani 1 1 d . . . . .
C16A C 0.1017(4) 0.7252(4) -0.1224(4) 0.0660(17) Uani 1 1 d . . . . .
H16A H 0.1270 0.6597 -0.1235 0.079 Uiso 1 1 calc R U . . .
C15A C -0.0060(4) 0.7603(4) -0.1156(4) 0.0560(15) Uani 1 1 d . . . . .
H15A H -0.0533 0.7176 -0.1112 0.067 Uiso 1 1 calc R U . . .
C5A C -0.2287(4) 0.8185(4) -0.0990(4) 0.0498(14) Uani 1 1 d . . . . .
C51A C -0.2687(3) 0.8091(4) -0.1879(4) 0.0465(13) Uani 1 1 d . . . . .
C52A C -0.2306(4) 0.8597(4) -0.2818(4) 0.0579(15) Uani 1 1 d . . . . .
H52A H -0.1814 0.9013 -0.2890 0.069 Uiso 1 1 calc R U . . .
C53A C -0.2653(5) 0.8482(5) -0.3632(5) 0.0698(18) Uani 1 1 d . . . . .
H53A H -0.2386 0.8804 -0.4250 0.084 Uiso 1 1 calc R U . . .
C54A C -0.3393(5) 0.7892(5) -0.3522(5) 0.0692(17) Uani 1 1 d . . . . .
H54A H -0.3642 0.7825 -0.4071 0.083 Uiso 1 1 calc R U . . .
C55A C -0.3778(4) 0.7392(4) -0.2608(5) 0.0665(17) Uani 1 1 d . . . . .
H55A H -0.4291 0.6999 -0.2548 0.080 Uiso 1 1 calc R U . . .
C56A C -0.3410(4) 0.7471(4) -0.1777(4) 0.0554(15) Uani 1 1 d . . . . .
H56A H -0.3647 0.7110 -0.1159 0.067 Uiso 1 1 calc R U . . .
C3A C -0.3396(3) 1.0148(4) -0.1143(4) 0.0569(15) Uani 1 1 d . . . . .
H3A1 H -0.3674 1.0409 -0.0629 0.085 Uiso 1 1 calc R U . . .
H3A2 H -0.3634 0.9526 -0.1039 0.085 Uiso 1 1 calc R U . . .
H3A3 H -0.3650 1.0637 -0.1762 0.085 Uiso 1 1 calc R U . . .
C31A C -0.3669(4) 1.3603(4) -0.1185(4) 0.0546(15) Uani 1 1 d . . . . .
C32A C -0.4002(5) 1.4577(5) -0.1163(4) 0.0768(19) Uani 1 1 d . . . . .
H32A H -0.3497 1.4963 -0.1174 0.092 Uiso 1 1 calc R U . . .
C33A C -0.5088(6) 1.4979(5) -0.1125(5) 0.096(2) Uani 1 1 d . . . . .
H33A H -0.5307 1.5637 -0.1112 0.115 Uiso 1 1 calc R U . . .
C34A C -0.5847(5) 1.4421(6) -0.1107(5) 0.095(3) Uani 1 1 d . . . . .
H34A H -0.6576 1.4699 -0.1089 0.114 Uiso 1 1 calc R U . . .
C35A C -0.5513(4) 1.3451(5) -0.1116(5) 0.079(2) Uani 1 1 d . . . . .
H35A H -0.6020 1.3061 -0.1086 0.095 Uiso 1 1 calc R U . . .
C36A C -0.4430(4) 1.3042(5) -0.1169(4) 0.0677(17) Uani 1 1 d . . . . .
H36A H -0.4216 1.2389 -0.1194 0.081 Uiso 1 1 calc R U . . .
C18B C 0.5227(3) 0.4068(4) 0.6273(3) 0.0476(14) Uani 1 1 d . . . . .
C17B C 0.5201(4) 0.5033(5) 0.6265(4) 0.0560(15) Uani 1 1 d . . . . .
C25B C 0.6207(4) 0.5319(5) 0.6276(4) 0.0653(17) Uani 1 1 d . . . . .
H25B H 0.6213 0.5975 0.6250 0.078 Uiso 1 1 calc R U . . .
C24B C 0.7159(5) 0.4650(6) 0.6323(4) 0.075(2) Uani 1 1 d . . . . .
H24B H 0.7798 0.4856 0.6342 0.090 Uiso 1 1 calc R U . . .
C23B C 0.7194(4) 0.3656(5) 0.6342(4) 0.0584(16) Uani 1 1 d . . . . .
C19B C 0.6209(3) 0.3366(4) 0.6304(4) 0.0516(10) Uani 1 1 d . . . . .
C20B C 0.7073(3) 0.1766(5) 0.6326(4) 0.0636(17) Uani 1 1 d . . . . .
H20B H 0.7052 0.1124 0.6321 0.076 Uiso 1 1 calc R U . . .
C21B C 0.8064(4) 0.2006(5) 0.6378(4) 0.0710(19) Uani 1 1 d . . . . .
H21B H 0.8690 0.1521 0.6410 0.085 Uiso 1 1 calc R U . . .
C22B C 0.8126(4) 0.2923(6) 0.6380(4) 0.071(2) Uani 1 1 d . . . . .
H22B H 0.8794 0.3075 0.6407 0.085 Uiso 1 1 calc R U . . .
C16B C 0.4176(4) 0.5662(4) 0.6224(4) 0.0673(17) Uani 1 1 d . . . . .
H16B H 0.4114 0.6327 0.6207 0.081 Uiso 1 1 calc R U . . .
C15B C 0.3279(4) 0.5298(4) 0.6211(4) 0.0613(16) Uani 1 1 d . . . . .
H15B H 0.2611 0.5720 0.6198 0.074 Uiso 1 1 calc R U . . .
C14B C 0.3320(4) 0.4302(4) 0.6214(4) 0.0510(14) Uani 1 1 d . . . . .
C4B C 0.2373(3) 0.3948(4) 0.6167(4) 0.0481(14) Uani 1 1 d D . . . .
C2B C 0.2268(3) 0.3011(4) 0.6130(4) 0.0481(14) Uani 1 1 d . . . . .
C1B C 0.3609(4) 0.0658(4) 0.6069(4) 0.0510(14) Uani 1 1 d . . . . .
C31B C 0.2496(4) -0.0605(4) 0.6069(4) 0.0561(15) Uani 1 1 d . . . . .
C32B C 0.1473(4) -0.0082(4) 0.6197(4) 0.0634(16) Uani 1 1 d . . . . .
H32B H 0.1377 0.0555 0.6259 0.076 Uiso 1 1 calc R U . . .
C33B C 0.0593(4) -0.0528(5) 0.6230(5) 0.0765(19) Uani 1 1 d . . . . .
H33B H -0.0092 -0.0176 0.6313 0.092 Uiso 1 1 calc R U . . .
C34B C 0.0698(5) -0.1443(5) 0.6148(5) 0.0786(19) Uani 1 1 d . . . . .
H34B H 0.0098 -0.1727 0.6181 0.094 Uiso 1 1 calc R U . . .
C35B C 0.1707(6) -0.1955(5) 0.6014(5) 0.094(2) Uani 1 1 d . . . . .
H35B H 0.1795 -0.2592 0.5952 0.113 Uiso 1 1 calc R U . . .
C36B C 0.2591(5) -0.1530(5) 0.5973(5) 0.088(2) Uani 1 1 d . . . . .
H36B H 0.3270 -0.1885 0.5877 0.105 Uiso 1 1 calc R U . . .
C3B C 0.1155(3) 0.2802(4) 0.6089(4) 0.0636(17) Uani 1 1 d . . . . .
H3B1 H 0.1117 0.2599 0.5533 0.095 Uiso 1 1 calc R U . . .
H3B2 H 0.0625 0.3407 0.6031 0.095 Uiso 1 1 calc R U . . .
H3B3 H 0.1021 0.2267 0.6677 0.095 Uiso 1 1 calc R U . . .
C5B C 0.1341(4) 0.4740(4) 0.6085(4) 0.0542(15) Uani 1 1 d D . . . .
C51B C 0.0764(4) 0.4839(4) 0.6998(4) 0.0513(14) Uani 1 1 d . . . . .
C56B C -0.0226(4) 0.5494(4) 0.6895(5) 0.0686(18) Uani 1 1 d . . . . .
H56B H -0.0511 0.5868 0.6277 0.082 Uiso 1 1 calc R U . . .
C55B C -0.0786(5) 0.5582(5) 0.7737(6) 0.089(2) Uani 1 1 d . . . . .
H55B H -0.1456 0.6012 0.7678 0.106 Uiso 1 1 calc R U . . .
C54B C -0.0366(6) 0.5048(6) 0.8642(6) 0.090(2) Uani 1 1 d . . . . .
H54B H -0.0744 0.5123 0.9195 0.109 Uiso 1 1 calc R U . . .
C53B C 0.0617(5) 0.4400(5) 0.8741(5) 0.0785(19) Uani 1 1 d . . . . .
H53B H 0.0905 0.4039 0.9360 0.094 Uiso 1 1 calc R U . . .
C52B C 0.1177(4) 0.4284(4) 0.7921(5) 0.0635(16) Uani 1 1 d . . . . .
H52B H 0.1833 0.3831 0.7990 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1A 1.964(3) . ?
Pt1 N4A 1.989(4) . ?
Pt1 N5A 2.016(4) . ?
Pt1 S1A 2.2572(15) . ?
Pt2 N1B 1.968(3) . ?
Pt2 N4B 1.988(4) . ?
Pt2 N5B 2.024(4) . ?
Pt2 S1B 2.2536(15) . ?
S1A C1A 1.740(5) . ?
S1B C1B 1.743(5) . ?
O1A C5A 1.222(6) . ?
O1B C5B 1.201(6) . ?
N2A C1A 1.294(6) . ?
N2A N1A 1.403(5) . ?
N1A C2A 1.334(6) . ?
N4A C14A 1.349(6) . ?
N4A C18A 1.379(5) . ?
N5A C20A 1.334(6) . ?
N5A C19A 1.362(6) . ?
N3A C1A 1.379(6) . ?
N3A C31A 1.398(6) . ?
N3A H3A 0.8600 . ?
N4B C14B 1.367(5) . ?
N4B C18B 1.392(6) . ?
N5B C20B 1.335(6) . ?
N5B C19B 1.364(6) . ?
N1B C2B 1.349(6) . ?
N1B N2B 1.398(5) . ?
N2B C1B 1.294(6) . ?
N3B C1B 1.378(6) . ?
N3B C31B 1.398(6) . ?
N3B H3B 0.8600 . ?
C2A C4A 1.414(6) . ?
C2A C3A 1.519(5) . ?
C4A C14A 1.430(6) . ?
C4A C5A 1.506(7) . ?
C14A C15A 1.423(7) . ?
C18A C17A 1.392(7) . ?
C18A C19A 1.413(7) . ?
C19A C23A 1.398(6) . ?
C20A C21A 1.379(7) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.351(8) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.416(8) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.406(8) . ?
C24A C25A 1.350(8) . ?
C24A H24A 0.9300 . ?
C25A C17A 1.441(7) . ?
C25A H25A 0.9300 . ?
C17A C16A 1.404(7) . ?
C16A C15A 1.365(7) . ?
C16A H16A 0.9300 . ?
C15A H15A 0.9300 . ?
C5A C51A 1.492(7) . ?
C51A C56A 1.376(6) . ?
C51A C52A 1.406(7) . ?
C52A C53A 1.374(7) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.359(7) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.378(7) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.385(7) . ?
C55A H55A 0.9300 . ?
C56A H56A 0.9300 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C31A C36A 1.379(7) . ?
C31A C32A 1.380(7) . ?
C32A C33A 1.384(8) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.374(9) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.368(9) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.385(7) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
C18B C17B 1.371(7) . ?
C18B C19B 1.420(6) . ?
C17B C16B 1.411(7) . ?
C17B C25B 1.430(7) . ?
C25B C24B 1.365(8) . ?
C25B H25B 0.9300 . ?
C24B C23B 1.405(8) . ?
C24B H24B 0.9300 . ?
C23B C22B 1.397(8) . ?
C23B C19B 1.416(7) . ?
C20B C21B 1.392(7) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.334(8) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C16B C15B 1.358(7) . ?
C16B H16B 0.9300 . ?
C15B C14B 1.415(7) . ?
C15B H15B 0.9300 . ?
C14B C4B 1.421(7) . ?
C4B C2B 1.397(7) . ?
C4B C5B 1.524(6) . ?
C2B C3B 1.521(6) . ?
C31B C36B 1.360(7) . ?
C31B C32B 1.389(7) . ?
C32B C33B 1.396(7) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.334(8) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.372(8) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.379(8) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C5B C51B 1.500(7) . ?
C51B C52B 1.384(7) . ?
C51B C56B 1.385(6) . ?
C56B C55B 1.398(8) . ?
C56B H56B 0.9300 . ?
C55B C54B 1.361(8) . ?
C55B H55B 0.9300 . ?
C54B C53B 1.374(8) . ?
C54B H54B 0.9300 . ?
C53B C52B 1.382(7) . ?
C53B H53B 0.9300 . ?
C52B H52B 0.9300 . ?

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
N1A Pt1 N4A 94.35(15) . . ?
N1A Pt1 N5A 175.85(18) . . ?
N4A Pt1 N5A 81.51(17) . . ?
N1A Pt1 S1A 85.17(12) . . ?
N4A Pt1 S1A 178.89(11) . . ?
N5A Pt1 S1A 98.97(14) . . ?
N1B Pt2 N4B 94.25(16) . . ?
N1B Pt2 N5B 175.90(17) . . ?
N4B Pt2 N5B 81.75(16) . . ?
N1B Pt2 S1B 85.24(13) . . ?
N4B Pt2 S1B 178.59(12) . . ?
N5B Pt2 S1B 98.78(13) . . ?
C1A S1A Pt1 95.18(19) . . ?
C1B S1B Pt2 95.15(19) . . ?
C1A N2A N1A 113.8(4) . . ?
C2A N1A N2A 114.5(4) . . ?
C2A N1A Pt1 124.8(3) . . ?
N2A N1A Pt1 120.7(3) . . ?
C14A N4A C18A 120.2(4) . . ?
C14A N4A Pt1 126.5(3) . . ?
C18A N4A Pt1 113.3(3) . . ?
C20A N5A C19A 117.1(4) . . ?
C20A N5A Pt1 129.7(4) . . ?
C19A N5A Pt1 113.2(3) . . ?
C1A N3A C31A 131.2(5) . . ?
C1A N3A H3A 114.4 . . ?
C31A N3A H3A 114.4 . . ?
C14B N4B C18B 119.6(4) . . ?
C14B N4B Pt2 126.3(3) . . ?
C18B N4B Pt2 114.1(3) . . ?
C20B N5B C19B 117.7(4) . . ?
C20B N5B Pt2 130.1(4) . . ?
C19B N5B Pt2 112.2(3) . . ?
C2B N1B N2B 114.9(4) . . ?
C2B N1B Pt2 124.6(4) . . ?
N2B N1B Pt2 120.6(3) . . ?
C1B N2B N1B 114.0(4) . . ?
C1B N3B C31B 131.0(4) . . ?
C1B N3B H3B 114.5 . . ?
C31B N3B H3B 114.5 . . ?
N2A C1A N3A 120.9(4) . . ?
N2A C1A S1A 125.1(4) . . ?
N3A C1A S1A 114.0(4) . . ?
N1A C2A C4A 124.7(4) . . ?
N1A C2A C3A 117.4(4) . . ?
C4A C2A C3A 117.9(4) . . ?
C2A C4A C14A 128.7(4) . . ?
C2A C4A C5A 116.6(4) . . ?
C14A C4A C5A 114.7(4) . . ?
N4A C14A C15A 118.1(4) . . ?
N4A C14A C4A 121.0(5) . . ?
C15A C14A C4A 120.9(5) . . ?
N4A C18A C17A 123.1(5) . . ?
N4A C18A C19A 116.1(5) . . ?
C17A C18A C19A 120.8(4) . . ?
N5A C19A C23A 123.8(5) . . ?
N5A C19A C18A 115.9(4) . . ?
C23A C19A C18A 120.3(5) . . ?
N5A C20A C21A 122.9(6) . . ?
N5A C20A H20A 118.5 . . ?
C21A C20A H20A 118.5 . . ?
C22A C21A C20A 120.3(6) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 119.7(5) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C19A C23A C24A 118.6(6) . . ?
C19A C23A C22A 116.2(6) . . ?
C24A C23A C22A 125.2(5) . . ?
C25A C24A C23A 121.6(5) . . ?
C25A C24A H24A 119.2 . . ?
C23A C24A H24A 119.2 . . ?
C24A C25A C17A 121.1(6) . . ?
C24A C25A H25A 119.5 . . ?
C17A C25A H25A 119.5 . . ?
C18A C17A C16A 116.7(5) . . ?
C18A C17A C25A 117.6(6) . . ?
C16A C17A C25A 125.6(6) . . ?
C15A C16A C17A 120.0(5) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C15A C14A 121.8(5) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
O1A C5A C51A 119.8(5) . . ?
O1A C5A C4A 120.6(5) . . ?
C51A C5A C4A 119.6(5) . . ?
C56A C51A C52A 119.4(5) . . ?
C56A C51A C5A 119.6(5) . . ?
C52A C51A C5A 121.0(5) . . ?
C53A C52A C51A 120.7(5) . . ?
C53A C52A H52A 119.7 . . ?
C51A C52A H52A 119.7 . . ?
C54A C53A C52A 119.2(6) . . ?
C54A C53A H53A 120.4 . . ?
C52A C53A H53A 120.4 . . ?
C53A C54A C55A 121.0(6) . . ?
C53A C54A H54A 119.5 . . ?
C55A C54A H54A 119.5 . . ?
C54A C55A C56A 120.6(5) . . ?
C54A C55A H55A 119.7 . . ?
C56A C55A H55A 119.7 . . ?
C51A C56A C55A 119.1(5) . . ?
C51A C56A H56A 120.5 . . ?
C55A C56A H56A 120.5 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C36A C31A C32A 119.2(5) . . ?
C36A C31A N3A 124.6(5) . . ?
C32A C31A N3A 116.2(5) . . ?
C31A C32A C33A 119.9(6) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 121.0(7) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C35A C34A C33A 118.9(6) . . ?
C35A C34A H34A 120.6 . . ?
C33A C34A H34A 120.6 . . ?
C34A C35A C36A 120.9(6) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C31A C36A C35A 120.1(6) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C17B C18B N4B 123.7(4) . . ?
C17B C18B C19B 122.0(5) . . ?
N4B C18B C19B 114.3(5) . . ?
C18B C17B C16B 116.6(5) . . ?
C18B C17B C25B 117.5(5) . . ?
C16B C17B C25B 125.9(6) . . ?
C24B C25B C17B 121.5(6) . . ?
C24B C25B H25B 119.3 . . ?
C17B C25B H25B 119.3 . . ?
C25B C24B C23B 121.5(5) . . ?
C25B C24B H24B 119.3 . . ?
C23B C24B H24B 119.3 . . ?
C22B C23B C24B 125.6(5) . . ?
C22B C23B C19B 116.3(6) . . ?
C24B C23B C19B 118.0(5) . . ?
N5B C19B C23B 122.9(5) . . ?
N5B C19B C18B 117.6(4) . . ?
C23B C19B C18B 119.5(5) . . ?
N5B C20B C21B 121.9(6) . . ?
N5B C20B H20B 119.1 . . ?
C21B C20B H20B 119.1 . . ?
C22B C21B C20B 120.7(5) . . ?
C22B C21B H21B 119.7 . . ?
C20B C21B H21B 119.7 . . ?
C21B C22B C23B 120.5(5) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C15B C16B C17B 120.1(5) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C15B C14B 122.7(5) . . ?
C16B C15B H15B 118.7 . . ?
C14B C15B H15B 118.7 . . ?
N4B C14B C15B 117.4(4) . . ?
N4B C14B C4B 120.9(5) . . ?
C15B C14B C4B 121.7(4) . . ?
C2B C4B C14B 129.3(4) . . ?
C2B C4B C5B 116.6(4) . . ?
C14B C4B C5B 114.0(5) . . ?
N1B C2B C4B 124.7(4) . . ?
N1B C2B C3B 115.6(5) . . ?
C4B C2B C3B 119.7(4) . . ?
N2B C1B N3B 120.6(4) . . ?
N2B C1B S1B 125.0(4) . . ?
N3B C1B S1B 114.4(4) . . ?
C36B C31B C32B 118.2(5) . . ?
C36B C31B N3B 117.2(5) . . ?
C32B C31B N3B 124.6(5) . . ?
C31B C32B C33B 118.9(6) . . ?
C31B C32B H32B 120.5 . . ?
C33B C32B H32B 120.5 . . ?
C34B C33B C32B 122.3(6) . . ?
C34B C33B H33B 118.8 . . ?
C32B C33B H33B 118.8 . . ?
C33B C34B C35B 118.7(6) . . ?
C33B C34B H34B 120.6 . . ?
C35B C34B H34B 120.6 . . ?
C34B C35B C36B 120.2(6) . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B C35B 121.6(6) . . ?
C31B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O1B C5B C51B 119.5(5) . . ?
O1B C5B C4B 120.8(5) . . ?
C51B C5B C4B 119.6(5) . . ?
C52B C51B C56B 120.0(5) . . ?
C52B C51B C5B 122.2(4) . . ?
C56B C51B C5B 117.8(5) . . ?
C51B C56B C55B 118.7(6) . . ?
C51B C56B H56B 120.7 . . ?
C55B C56B H56B 120.7 . . ?
C54B C55B C56B 121.0(6) . . ?
C54B C55B H55B 119.5 . . ?
C56B C55B H55B 119.5 . . ?
C55B C54B C53B 120.2(6) . . ?
C55B C54B H54B 119.9 . . ?
C53B C54B H54B 119.9 . . ?
C54B C53B C52B 119.9(6) . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C52B C51B 120.2(5) . . ?
C53B C52B H52B 119.9 . . ?
C51B C52B H52B 119.9 . . ?

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
C1A N2A N1A C2A -179.5(4) . . . . ?
C1A N2A N1A Pt1 0.3(6) . . . . ?
C2B N1B N2B C1B 178.2(4) . . . . ?
Pt2 N1B N2B C1B -2.1(6) . . . . ?
N1A N2A C1A N3A -179.2(4) . . . . ?
N1A N2A C1A S1A 0.5(7) . . . . ?
C31A N3A C1A N2A -1.0(9) . . . . ?
C31A N3A C1A S1A 179.2(4) . . . . ?
Pt1 S1A C1A N2A -0.9(5) . . . . ?
Pt1 S1A C1A N3A 178.9(4) . . . . ?
N2A N1A C2A C4A -178.0(4) . . . . ?
Pt1 N1A C2A C4A 2.2(7) . . . . ?
N2A N1A C2A C3A 3.0(6) . . . . ?
Pt1 N1A C2A C3A -176.8(3) . . . . ?
N1A C2A C4A C14A -3.2(8) . . . . ?
C3A C2A C4A C14A 175.8(5) . . . . ?
N1A C2A C4A C5A 176.3(5) . . . . ?
C3A C2A C4A C5A -4.7(7) . . . . ?
C18A N4A C14A C15A -2.3(7) . . . . ?
Pt1 N4A C14A C15A 179.4(3) . . . . ?
C18A N4A C14A C4A -179.9(4) . . . . ?
Pt1 N4A C14A C4A 1.8(7) . . . . ?
C2A C4A C14A N4A 0.9(8) . . . . ?
C5A C4A C14A N4A -178.5(4) . . . . ?
C2A C4A C14A C15A -176.6(5) . . . . ?
C5A C4A C14A C15A 4.0(7) . . . . ?
C14A N4A C18A C17A 1.9(7) . . . . ?
Pt1 N4A C18A C17A -179.6(4) . . . . ?
C14A N4A C18A C19A -178.7(4) . . . . ?
Pt1 N4A C18A C19A -0.2(5) . . . . ?
C20A N5A C19A C23A -1.5(7) . . . . ?
Pt1 N5A C19A C23A 178.7(4) . . . . ?
C20A N5A C19A C18A 178.9(4) . . . . ?
Pt1 N5A C19A C18A -0.9(6) . . . . ?
N4A C18A C19A N5A 0.7(7) . . . . ?
C17A C18A C19A N5A -179.8(5) . . . . ?
N4A C18A C19A C23A -178.9(4) . . . . ?
C17A C18A C19A C23A 0.6(8) . . . . ?
C19A N5A C20A C21A 1.9(8) . . . . ?
Pt1 N5A C20A C21A -178.4(4) . . . . ?
N5A C20A C21A C22A -0.7(9) . . . . ?
C20A C21A C22A C23A -0.9(9) . . . . ?
N5A C19A C23A C24A 179.8(5) . . . . ?
C18A C19A C23A C24A -0.6(8) . . . . ?
N5A C19A C23A C22A 0.0(8) . . . . ?
C18A C19A C23A C22A 179.6(5) . . . . ?
C21A C22A C23A C19A 1.2(9) . . . . ?
C21A C22A C23A C24A -178.6(6) . . . . ?
C19A C23A C24A C25A 0.4(9) . . . . ?
C22A C23A C24A C25A -179.8(6) . . . . ?
C23A C24A C25A C17A -0.2(10) . . . . ?
N4A C18A C17A C16A 0.1(8) . . . . ?
C19A C18A C17A C16A -179.4(5) . . . . ?
N4A C18A C17A C25A 179.1(5) . . . . ?
C19A C18A C17A C25A -0.3(8) . . . . ?
C24A C25A C17A C18A 0.1(9) . . . . ?
C24A C25A C17A C16A 179.1(6) . . . . ?
C18A C17A C16A C15A -1.5(8) . . . . ?
C25A C17A C16A C15A 179.6(5) . . . . ?
C17A C16A C15A C14A 1.0(8) . . . . ?
N4A C14A C15A C16A 1.0(8) . . . . ?
C4A C14A C15A C16A 178.5(5) . . . . ?
C2A C4A C5A O1A -93.5(6) . . . . ?
C14A C4A C5A O1A 86.1(6) . . . . ?
C2A C4A C5A C51A 89.1(6) . . . . ?
C14A C4A C5A C51A -91.4(5) . . . . ?
O1A C5A C51A C56A 10.7(7) . . . . ?
C4A C5A C51A C56A -171.9(4) . . . . ?
O1A C5A C51A C52A -166.9(5) . . . . ?
C4A C5A C51A C52A 10.6(7) . . . . ?
C56A C51A C52A C53A 0.4(8) . . . . ?
C5A C51A C52A C53A 178.0(5) . . . . ?
C51A C52A C53A C54A 1.6(9) . . . . ?
C52A C53A C54A C55A -1.5(9) . . . . ?
C53A C54A C55A C56A -0.8(9) . . . . ?
C52A C51A C56A C55A -2.6(8) . . . . ?
C5A C51A C56A C55A 179.8(5) . . . . ?
C54A C55A C56A C51A 2.8(8) . . . . ?
C1A N3A C31A C36A -2.2(9) . . . . ?
C1A N3A C31A C32A 178.2(5) . . . . ?
C36A C31A C32A C33A 0.0(9) . . . . ?
N3A C31A C32A C33A 179.7(5) . . . . ?
C31A C32A C33A C34A 0.1(11) . . . . ?
C32A C33A C34A C35A 0.7(11) . . . . ?
C33A C34A C35A C36A -1.7(11) . . . . ?
C32A C31A C36A C35A -1.0(9) . . . . ?
N3A C31A C36A C35A 179.4(5) . . . . ?
C34A C35A C36A C31A 1.9(10) . . . . ?
C14B N4B C18B C17B -0.4(7) . . . . ?
Pt2 N4B C18B C17B 177.0(4) . . . . ?
C14B N4B C18B C19B -180.0(4) . . . . ?
Pt2 N4B C18B C19B -2.6(5) . . . . ?
N4B C18B C17B C16B -0.1(8) . . . . ?
C19B C18B C17B C16B 179.4(5) . . . . ?
N4B C18B C17B C25B -178.7(4) . . . . ?
C19B C18B C17B C25B 0.8(8) . . . . ?
C18B C17B C25B C24B -2.0(8) . . . . ?
C16B C17B C25B C24B 179.6(6) . . . . ?
C17B C25B C24B C23B 1.3(9) . . . . ?
C25B C24B C23B C22B 179.3(5) . . . . ?
C25B C24B C23B C19B 0.5(9) . . . . ?
C20B N5B C19B C23B 1.4(8) . . . . ?
Pt2 N5B C19B C23B -178.5(4) . . . . ?
C20B N5B C19B C18B -179.2(4) . . . . ?
Pt2 N5B C19B C18B 0.9(6) . . . . ?
C22B C23B C19B N5B -1.2(8) . . . . ?
C24B C23B C19B N5B 177.8(5) . . . . ?
C22B C23B C19B C18B 179.4(5) . . . . ?
C24B C23B C19B C18B -1.6(8) . . . . ?
C17B C18B C19B N5B -178.5(5) . . . . ?
N4B C18B C19B N5B 1.1(7) . . . . ?
C17B C18B C19B C23B 1.0(8) . . . . ?
N4B C18B C19B C23B -179.4(4) . . . . ?
C19B N5B C20B C21B -0.5(8) . . . . ?
Pt2 N5B C20B C21B 179.4(4) . . . . ?
N5B C20B C21B C22B -0.5(9) . . . . ?
C20B C21B C22B C23B 0.7(10) . . . . ?
C24B C23B C22B C21B -178.8(6) . . . . ?
C19B C23B C22B C21B 0.1(9) . . . . ?
C18B C17B C16B C15B 1.0(8) . . . . ?
C25B C17B C16B C15B 179.5(5) . . . . ?
C17B C16B C15B C14B -1.4(9) . . . . ?
C18B N4B C14B C15B 0.1(7) . . . . ?
Pt2 N4B C14B C15B -177.0(4) . . . . ?
C18B N4B C14B C4B 178.8(5) . . . . ?
Pt2 N4B C14B C4B 1.7(7) . . . . ?
C16B C15B C14B N4B 0.8(8) . . . . ?
C16B C15B C14B C4B -177.8(5) . . . . ?
N4B C14B C4B C2B -1.0(9) . . . . ?
C15B C14B C4B C2B 177.6(5) . . . . ?
N4B C14B C4B C5B -177.1(4) . . . . ?
C15B C14B C4B C5B 1.5(7) . . . . ?
N2B N1B C2B C4B 180.0(5) . . . . ?
Pt2 N1B C2B C4B 0.2(7) . . . . ?
N2B N1B C2B C3B 0.4(6) . . . . ?
Pt2 N1B C2B C3B -179.4(3) . . . . ?
C14B C4B C2B N1B 0.0(9) . . . . ?
C5B C4B C2B N1B 176.0(5) . . . . ?
C14B C4B C2B C3B 179.5(5) . . . . ?
C5B C4B C2B C3B -4.5(7) . . . . ?
N1B N2B C1B N3B -179.8(4) . . . . ?
N1B N2B C1B S1B 0.9(7) . . . . ?
C31B N3B C1B N2B -5.2(9) . . . . ?
C31B N3B C1B S1B 174.2(5) . . . . ?
Pt2 S1B C1B N2B 0.4(5) . . . . ?
Pt2 S1B C1B N3B -178.9(4) . . . . ?
C1B N3B C31B C36B 178.0(6) . . . . ?
C1B N3B C31B C32B -1.7(9) . . . . ?
C36B C31B C32B C33B 0.6(9) . . . . ?
N3B C31B C32B C33B -179.8(5) . . . . ?
C31B C32B C33B C34B 0.3(10) . . . . ?
C32B C33B C34B C35B -0.8(11) . . . . ?
C33B C34B C35B C36B 0.4(11) . . . . ?
C32B C31B C36B C35B -0.9(10) . . . . ?
N3B C31B C36B C35B 179.4(6) . . . . ?
C34B C35B C36B C31B 0.5(11) . . . . ?
C2B C4B C5B O1B -86.2(7) . . . . ?
C14B C4B C5B O1B 90.4(7) . . . . ?
C2B C4B C5B C51B 94.7(6) . . . . ?
C14B C4B C5B C51B -88.7(6) . . . . ?
O1B C5B C51B C52B -174.3(6) . . . . ?
C4B C5B C51B C52B 4.8(8) . . . . ?
O1B C5B C51B C56B 7.3(8) . . . . ?
C4B C5B C51B C56B -173.6(5) . . . . ?
C52B C51B C56B C55B 0.3(9) . . . . ?
C5B C51B C56B C55B 178.8(5) . . . . ?
C51B C56B C55B C54B 1.0(10) . . . . ?
C56B C55B C54B C53B -0.9(11) . . . . ?
C55B C54B C53B C52B -0.4(11) . . . . ?
C54B C53B C52B C51B 1.7(10) . . . . ?
C56B C51B C52B C53B -1.6(9) . . . . ?
C5B C51B C52B C53B 180.0(5) . . . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.095

