# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1546341'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Residual Density  0.97A From     Pt1       2.58 eA-3
RESPONSE: Pt is a third row heavy transition metal. Therefore, it is not a big issue.
;
# Added during the CSD deposition process: Wednesday 26 April 2017 12:00 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 N Pt S'
_chemical_formula_sum            'C30 H41 N Pt S'
_chemical_formula_weight         642.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6096(3)
_cell_length_b                   21.5267(8)
_cell_length_c                   14.9694(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.989(1)
_cell_angle_gamma                90
_cell_volume                     2747.45(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2545
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.376
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  SMART-APEX
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35427
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.620
_diffrn_reflns_theta_max         71.378
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5206
_reflns_number_gt                4626
_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       apex2
_computing_cell_refinement       saint
_computing_data_reduction        saint
_computing_structure_solution    xt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    xp
_computing_publication_material  shelxtl
_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)+(0.0656P)²+16.8376P] 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         5206
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_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 0.16327(3) 0.27858(2) 0.57670(2) 0.01765(11) Uani 1 1 d . . . . .
S1 S 0.09156(18) 0.18309(7) 0.63436(11) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.3973(6) 0.2463(2) 0.5713(3) 0.0176(10) Uani 1 1 d . . . . .
C11 C 0.4068(7) 0.3426(3) 0.5016(4) 0.0190(12) Uani 1 1 d . . . . .
C4 C 0.3240(7) 0.4356(3) 0.4380(4) 0.0208(13) Uani 1 1 d . . . . .
C2 C 0.2469(7) 0.3518(3) 0.5162(4) 0.0193(12) Uani 1 1 d . . . . .
C21 C 0.5590(8) 0.0863(3) 0.5770(5) 0.0247(13) Uani 1 1 d . . . . .
H21 H 0.5762 0.0538 0.5366 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2005(7) 0.4092(3) 0.4799(4) 0.0226(13) Uani 1 1 d . . . . .
H3 H 0.1015 0.4281 0.4826 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4661(6) 0.1888(3) 0.6040(4) 0.0182(12) Uani 1 1 d . . . . .
C18 C 0.5063(7) 0.1809(3) 0.6976(4) 0.0181(12) Uani 1 1 d . . . . .
C8 C 0.6497(8) 0.4423(3) 0.3627(5) 0.0276(14) Uani 1 1 d . . . . .
H8 H 0.7506 0.4347 0.3461 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4814(7) 0.2864(3) 0.5334(5) 0.0200(13) Uani 1 1 d . . . . .
H12 H 0.5880 0.2784 0.5274 0.024 Uiso 1 1 calc R U . . .
C19 C 0.5765(7) 0.1251(3) 0.7291(5) 0.0224(13) Uani 1 1 d . . . . .
H19 H 0.6047 0.1189 0.7921 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6056(8) 0.0786(3) 0.6696(4) 0.0251(14) Uani 1 1 d . . . . .
H20 H 0.6572 0.0416 0.6917 0.030 Uiso 1 1 calc R U . . .
C00F C 0.4766(7) 0.2315(3) 0.7628(4) 0.0213(13) Uani 1 1 d . . . . .
H00F H 0.4079 0.2635 0.7287 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5776(8) 0.4972(3) 0.3260(4) 0.0228(13) Uani 1 1 d . . . . .
C6 C 0.4314(8) 0.5186(3) 0.3436(5) 0.0263(14) Uani 1 1 d . . . . .
H6 H 0.4028 0.5582 0.3185 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6046(9) 0.5995(3) 0.2431(5) 0.0326(16) Uani 1 1 d . . . . .
H16A H 0.4948 0.5982 0.2149 0.049 Uiso 1 1 calc R U . . .
H16B H 0.6675 0.6213 0.2032 0.049 Uiso 1 1 calc R U . . .
H16C H 0.6120 0.6214 0.3009 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4872(7) 0.1415(3) 0.5433(4) 0.0189(12) Uani 1 1 d . . . . .
C5 C 0.3200(7) 0.4919(3) 0.3916(5) 0.0230(13) Uani 1 1 d . . . . .
H5 H 0.2275 0.5158 0.3929 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4574(7) 0.3921(3) 0.4516(4) 0.0191(12) Uani 1 1 d . . . . .
C23 C 0.4326(8) 0.1485(3) 0.4425(4) 0.0229(13) Uani 1 1 d . . . . .
H23 H 0.3543 0.1831 0.4345 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5995(8) 0.3973(3) 0.4186(5) 0.0253(14) Uani 1 1 d . . . . .
H9 H 0.6733 0.3654 0.4370 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3511(9) 0.0898(3) 0.4013(5) 0.0363(17) Uani 1 1 d . . . . .
H24A H 0.4261 0.0553 0.4065 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3120 0.0972 0.3376 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2631 0.0793 0.4336 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6661(9) 0.5330(3) 0.2591(5) 0.0285(15) Uani 1 1 d . . . . .
C00Q C 0.3921(8) 0.2072(3) 0.8393(5) 0.0268(14) Uani 1 1 d . . . . .
H00A H 0.2962 0.1854 0.8137 0.040 Uiso 1 1 calc R U . . .
H00B H 0.3649 0.2421 0.8761 0.040 Uiso 1 1 calc R U . . .
H00C H 0.4611 0.1784 0.8770 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8427(8) 0.5379(3) 0.2928(5) 0.0308(15) Uani 1 1 d . . . . .
H15A H 0.8584 0.5576 0.3524 0.046 Uiso 1 1 calc R U . . .
H15B H 0.8934 0.5629 0.2505 0.046 Uiso 1 1 calc R U . . .
H15C H 0.8889 0.4962 0.2971 0.046 Uiso 1 1 calc R U . . .
C1 C -0.0517(8) 0.3187(3) 0.5811(5) 0.0264(14) Uani 1 1 d . . . . .
H1A H -0.1345 0.2905 0.5540 0.040 Uiso 1 1 calc R U . . .
H1B H -0.0582 0.3579 0.5475 0.040 Uiso 1 1 calc R U . . .
H1C H -0.0651 0.3269 0.6440 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5678(9) 0.1661(4) 0.3914(5) 0.0343(16) Uani 1 1 d . . . . .
H25A H 0.6089 0.2069 0.4119 0.052 Uiso 1 1 calc R U . . .
H25B H 0.5300 0.1677 0.3266 0.052 Uiso 1 1 calc R U . . .
H25C H 0.6512 0.1350 0.4030 0.052 Uiso 1 1 calc R U . . .
C00U C 0.6281(8) 0.2633(3) 0.8037(5) 0.0285(15) Uani 1 1 d . . . . .
H00D H 0.6984 0.2326 0.8365 0.043 Uiso 1 1 calc R U . . .
H00E H 0.6042 0.2959 0.8454 0.043 Uiso 1 1 calc R U . . .
H00G H 0.6791 0.2818 0.7555 0.043 Uiso 1 1 calc R U . . .
C26 C -0.0519(9) 0.1914(4) 0.7094(6) 0.0421(19) Uani 1 1 d . . . . .
H26A H -0.0100 0.2181 0.7601 0.063 Uiso 1 1 calc R U . . .
H26B H -0.0770 0.1505 0.7321 0.063 Uiso 1 1 calc R U . . .
H26C H -0.1471 0.2102 0.6770 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6404(11) 0.4976(4) 0.1689(6) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.6824 0.4554 0.1779 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6946 0.5192 0.1246 0.067 Uiso 1 1 calc R U . . .
H14C H 0.5279 0.4955 0.1467 0.067 Uiso 1 1 calc R U . . .
C27 C -0.0276(10) 0.1460(4) 0.5408(6) 0.0425(19) Uani 1 1 d . . . . .
H27A H -0.1214 0.1711 0.5222 0.064 Uiso 1 1 calc R U . . .
H27B H -0.0589 0.1046 0.5592 0.064 Uiso 1 1 calc R U . . .
H27C H 0.0328 0.1420 0.4902 0.064 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 C2 2.002(6) . ?
Pt1 C1 2.052(6) . ?
Pt1 N1 2.144(5) . ?
Pt1 S1 2.3453(15) . ?
S1 C26 1.790(8) . ?
S1 C27 1.804(8) . ?
N1 C12 1.306(8) . ?
N1 C17 1.430(7) . ?
C11 C10 1.407(8) . ?
C11 C12 1.420(8) . ?
C11 C2 1.438(8) . ?
C4 C5 1.395(9) . ?
C4 C3 1.426(9) . ?
C4 C10 1.474(8) . ?
C2 C3 1.385(8) . ?
C21 C20 1.399(9) . ?
C21 C22 1.400(9) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C17 C22 1.393(8) . ?
C17 C18 1.406(9) . ?
C18 C19 1.397(8) . ?
C18 C00F 1.508(8) . ?
C8 C9 1.388(9) . ?
C8 C7 1.411(9) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C00F C00U 1.524(9) . ?
C00F C00Q 1.532(9) . ?
C00F H00F 1.0000 . ?
C7 C6 1.399(9) . ?
C7 C13 1.546(9) . ?
C6 C5 1.400(9) . ?
C6 H6 0.9500 . ?
C16 C13 1.533(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 C23 1.524(8) . ?
C5 H5 0.9500 . ?
C10 C9 1.385(9) . ?
C23 C25 1.526(10) . ?
C23 C24 1.533(9) . ?
C23 H23 1.0000 . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 C14 1.541(10) . ?
C13 C15 1.538(10) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00G 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C2 Pt1 C1 93.8(3) . . ?
C2 Pt1 N1 80.7(2) . . ?
C1 Pt1 N1 174.0(2) . . ?
C2 Pt1 S1 170.66(18) . . ?
C1 Pt1 S1 94.15(19) . . ?
N1 Pt1 S1 91.54(14) . . ?
C26 S1 C27 99.4(4) . . ?
C26 S1 Pt1 112.5(3) . . ?
C27 S1 Pt1 104.6(3) . . ?
C12 N1 C17 119.6(5) . . ?
C12 N1 Pt1 112.5(4) . . ?
C17 N1 Pt1 127.9(4) . . ?
C10 C11 C12 131.7(6) . . ?
C10 C11 C2 110.5(5) . . ?
C12 C11 C2 117.7(5) . . ?
C5 C4 C3 126.7(6) . . ?
C5 C4 C10 125.8(6) . . ?
C3 C4 C10 107.5(5) . . ?
C3 C2 C11 107.1(5) . . ?
C3 C2 Pt1 141.0(5) . . ?
C11 C2 Pt1 111.8(4) . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C2 C3 C4 109.6(6) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
C22 C17 C18 121.8(5) . . ?
C22 C17 N1 119.6(5) . . ?
C18 C17 N1 118.6(5) . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 C00F 120.5(6) . . ?
C17 C18 C00F 121.2(5) . . ?
C9 C8 C7 131.5(6) . . ?
C9 C8 H8 114.3 . . ?
C7 C8 H8 114.3 . . ?
N1 C12 C11 117.1(6) . . ?
N1 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C18 C00F C00U 111.8(5) . . ?
C18 C00F C00Q 112.2(5) . . ?
C00U C00F C00Q 108.8(6) . . ?
C18 C00F H00F 108.0 . . ?
C00U C00F H00F 108.0 . . ?
C00Q C00F H00F 108.0 . . ?
C6 C7 C8 124.2(6) . . ?
C6 C7 C13 119.7(6) . . ?
C8 C7 C13 116.1(6) . . ?
C5 C6 C7 131.3(6) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C22 C21 118.4(6) . . ?
C17 C22 C23 121.5(5) . . ?
C21 C22 C23 120.1(5) . . ?
C6 C5 C4 129.9(6) . . ?
C6 C5 H5 115.0 . . ?
C4 C5 H5 115.0 . . ?
C9 C10 C11 127.2(6) . . ?
C9 C10 C4 127.6(6) . . ?
C11 C10 C4 105.2(5) . . ?
C22 C23 C25 111.6(5) . . ?
C22 C23 C24 112.1(6) . . ?
C25 C23 C24 110.0(6) . . ?
C22 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C10 C9 C8 129.4(6) . . ?
C10 C9 H9 115.3 . . ?
C8 C9 H9 115.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C13 C14 108.7(6) . . ?
C16 C13 C15 107.0(6) . . ?
C14 C13 C15 109.7(6) . . ?
C16 C13 C7 112.1(6) . . ?
C14 C13 C7 107.3(6) . . ?
C15 C13 C7 112.0(6) . . ?
C00F C00Q H00A 109.5 . . ?
C00F C00Q H00B 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
C00F C00Q H00C 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C00F C00U H00D 109.5 . . ?
C00F C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?
C00F C00U H00G 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00E C00U H00G 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
C10 C11 C2 C3 -3.6(7) . . . . ?
C12 C11 C2 C3 179.9(6) . . . . ?
C10 C11 C2 Pt1 174.4(4) . . . . ?
C12 C11 C2 Pt1 -2.0(7) . . . . ?
C11 C2 C3 C4 3.2(7) . . . . ?
Pt1 C2 C3 C4 -174.0(6) . . . . ?
C5 C4 C3 C2 177.8(6) . . . . ?
C10 C4 C3 C2 -1.6(7) . . . . ?
C12 N1 C17 C22 -76.6(7) . . . . ?
Pt1 N1 C17 C22 104.0(6) . . . . ?
C12 N1 C17 C18 105.3(7) . . . . ?
Pt1 N1 C17 C18 -74.1(7) . . . . ?
C22 C17 C18 C19 3.3(9) . . . . ?
N1 C17 C18 C19 -178.7(5) . . . . ?
C22 C17 C18 C00F -177.4(5) . . . . ?
N1 C17 C18 C00F 0.6(8) . . . . ?
C17 N1 C12 C11 179.6(5) . . . . ?
Pt1 N1 C12 C11 -0.9(7) . . . . ?
C10 C11 C12 N1 -173.6(6) . . . . ?
C2 C11 C12 N1 2.0(9) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C00F C18 C19 C20 -179.4(6) . . . . ?
C18 C19 C20 C21 -2.5(10) . . . . ?
C22 C21 C20 C19 2.0(10) . . . . ?
C19 C18 C00F C00U 72.2(8) . . . . ?
C17 C18 C00F C00U -107.0(7) . . . . ?
C19 C18 C00F C00Q -50.3(8) . . . . ?
C17 C18 C00F C00Q 130.5(6) . . . . ?
C9 C8 C7 C6 2.1(12) . . . . ?
C9 C8 C7 C13 -174.9(7) . . . . ?
C8 C7 C6 C5 -5.5(12) . . . . ?
C13 C7 C6 C5 171.4(7) . . . . ?
C18 C17 C22 C21 -3.8(9) . . . . ?
N1 C17 C22 C21 178.2(5) . . . . ?
C18 C17 C22 C23 175.5(5) . . . . ?
N1 C17 C22 C23 -2.5(9) . . . . ?
C20 C21 C22 C17 1.1(9) . . . . ?
C20 C21 C22 C23 -178.2(6) . . . . ?
C7 C6 C5 C4 1.2(13) . . . . ?
C3 C4 C5 C6 -175.0(7) . . . . ?
C10 C4 C5 C6 4.4(12) . . . . ?
C12 C11 C10 C9 1.2(12) . . . . ?
C2 C11 C10 C9 -174.7(6) . . . . ?
C12 C11 C10 C4 178.4(6) . . . . ?
C2 C11 C10 C4 2.6(7) . . . . ?
C5 C4 C10 C9 -2.9(11) . . . . ?
C3 C4 C10 C9 176.6(6) . . . . ?
C5 C4 C10 C11 180.0(6) . . . . ?
C3 C4 C10 C11 -0.6(7) . . . . ?
C17 C22 C23 C25 99.5(7) . . . . ?
C21 C22 C23 C25 -81.2(7) . . . . ?
C17 C22 C23 C24 -136.6(6) . . . . ?
C21 C22 C23 C24 42.7(8) . . . . ?
C11 C10 C9 C8 173.8(7) . . . . ?
C4 C10 C9 C8 -2.8(12) . . . . ?
C7 C8 C9 C10 3.5(13) . . . . ?
C6 C7 C13 C16 18.4(9) . . . . ?
C8 C7 C13 C16 -164.5(6) . . . . ?
C6 C7 C13 C14 -100.9(7) . . . . ?
C8 C7 C13 C14 76.2(8) . . . . ?
C6 C7 C13 C15 138.6(6) . . . . ?
C8 C7 C13 C15 -44.2(8) . . . . ?

_refine_diff_density_max         2.455
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1546342'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_audit_creation_date             2017-07-12
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H82 N2 Pt2 S2 Tl, F6 P, ether'
_chemical_formula_sum            'C68 H93 F6 N2 O14 P Pt2 S2 Tl'
_chemical_formula_weight         1966.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5930 6.9260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -4.1630 8.0900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6161(14)
_cell_length_b                   15.167(2)
_cell_length_c                   23.455(3)
_cell_angle_alpha                104.699(8)
_cell_angle_beta                 100.170(7)
_cell_angle_gamma                92.911(7)
_cell_volume                     3577.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      52.45
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.332
_exptl_absorpt_coefficient_mu    12.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16578
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        58.400
_diffrn_reflns_theta_max         58.400
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'SMART APEX2 Bruker'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6847
_reflns_number_total             8292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       saint
_computing_data_collection       apex2
_computing_data_reduction        saint
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    xt
_refine_diff_density_max         3.888
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.110
_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)+(0.1489P)²+15.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2225
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C37, C31, C32, C40, C33, C39, C41, C34, C38, N2, C35, C42, C36, C43, C47, C51,
  C44, C55, C46, C58, C52, C53, C54, C45, C56, C57, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C1, C2, C10, C3, C9, C11, C4, C8, N1, C5, C7, C12, C6, C13, C21, C14,
 C25, C16, C28, C22, C23, C24, C15, C26, C27, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, S2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed U11: F7(0.060264)
 Fixed U12: F7(-0.009889)
 Fixed U13: F7(-0.00378)
 Fixed U22: F7(0.029471)
 Fixed U23: F7(-0.005731)
 Fixed U33: F7(0.06729)
5.a Riding coordinates:
 C18(H18A,H18B,H18C), C48(H48A,H48B,H48C)
5.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C55(H55), C58(H58)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C41(H41), C44(H44),
  C45(H45), C46(H46)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.7891(13) 0.6819(8) 0.6421(6) 0.021(3) Uani 1 1 d . U . . .
C2 C 0.8598(13) 0.7609(9) 0.6446(7) 0.027(3) Uani 1 1 d . U . . .
H2 H 0.938199 0.764626 0.632396 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7945(12) 0.8363(9) 0.6687(6) 0.023(3) Uani 1 1 d . U . . .
C4 C 0.8372(13) 0.9309(9) 0.6841(7) 0.033(3) Uani 1 1 d . U . . .
H4 H 0.918351 0.943813 0.676558 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7791(15) 1.0071(10) 0.7082(8) 0.039(4) Uani 1 1 d . U . . .
H5 H 0.827457 1.062836 0.714736 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6574(15) 1.0135(10) 0.7247(8) 0.038(3) Uani 1 1 d . U . . .
C7 C 0.5716(15) 0.9399(10) 0.7206(8) 0.037(4) Uani 1 1 d . U . . .
H7 H 0.494511 0.955891 0.731938 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5792(14) 0.8473(10) 0.7029(7) 0.032(3) Uani 1 1 d . U . . .
H8 H 0.508581 0.811122 0.705895 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6761(14) 0.7994(10) 0.6812(7) 0.030(3) Uani 1 1 d . U . . .
C10 C 0.6769(12) 0.7037(9) 0.6656(6) 0.020(2) Uani 1 1 d . U . . .
C11 C 0.6005(12) 0.6291(9) 0.6702(6) 0.023(3) Uani 1 1 d . U . . .
H11 H 0.522897 0.638419 0.682936 0.028 Uiso 1 1 calc R . . . .
C12 C 0.5644(13) 0.4770(9) 0.6694(7) 0.026(3) Uani 1 1 d . U . . .
C13 C 0.4780(13) 0.4151(9) 0.6199(6) 0.024(2) Uani 1 1 d . U . . .
C14 C 0.4043(15) 0.3459(9) 0.6328(8) 0.034(3) Uani 1 1 d . U . . .
H14 H 0.346361 0.305771 0.601449 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4134(15) 0.3350(10) 0.6877(8) 0.038(3) Uani 1 1 d . U . . .
H15 H 0.361252 0.289083 0.694426 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5034(14) 0.3939(10) 0.7361(8) 0.037(3) Uani 1 1 d . U . . .
H16 H 0.511436 0.386710 0.774784 0.044 Uiso 1 1 calc R . . . .
C17 C 0.5792(13) 0.4626(9) 0.7248(7) 0.028(3) Uani 1 1 d . U . . .
C18 C 0.9583(18) 0.5639(14) 0.5768(9) 0.059(5) Uani 1 1 d . U . . .
H18A H 0.947522 0.517811 0.539300 0.088 Uiso 1 1 d R . . . .
H18B H 0.959112 0.623441 0.569570 0.088 Uiso 1 1 d R . . . .
H18C H 1.038062 0.559471 0.602080 0.088 Uiso 1 1 d R . . . .
C19 C 0.9672(19) 0.3533(13) 0.5762(11) 0.071(7) Uani 1 1 d . U . . .
H19A H 1.032270 0.387455 0.609384 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.982248 0.366197 0.539823 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.969987 0.288952 0.572602 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.8064(18) 0.3382(10) 0.6516(9) 0.051(5) Uani 1 1 d . U . . .
H20A H 0.827175 0.275956 0.641908 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.721357 0.339945 0.660200 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.867153 0.373786 0.686147 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.6282(17) 1.1117(11) 0.7472(9) 0.046(4) Uani 1 1 d . U . . .
C22 C 0.6470(19) 1.1722(12) 0.7070(10) 0.063(5) Uani 1 1 d . U . . .
H22A H 0.736965 1.181746 0.706634 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.615239 1.230083 0.721664 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.600928 1.143342 0.666886 0.094 Uiso 1 1 calc GR . . . .
C23 C 0.721(2) 1.1548(12) 0.8094(10) 0.068(6) Uani 1 1 d . U . . .
H23A H 0.689248 1.134489 0.840275 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.725478 1.220374 0.818597 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.805510 1.135722 0.807438 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.4930(17) 1.1200(10) 0.7591(10) 0.055(5) Uani 1 1 d . U . . .
H24A H 0.432138 1.086776 0.723844 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.477366 1.183368 0.768912 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.483798 1.095083 0.792062 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.4595(13) 0.4255(9) 0.5568(6) 0.027(3) Uani 1 1 d . U . . .
H25 H 0.537748 0.460425 0.554403 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4425(18) 0.3376(12) 0.5066(8) 0.054(5) Uani 1 1 d . U . . .
H26A H 0.495750 0.294194 0.519416 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.466915 0.350342 0.471751 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.354062 0.312556 0.496775 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.3486(17) 0.4845(12) 0.5462(8) 0.051(4) Uani 1 1 d . U . . .
H27A H 0.274639 0.461336 0.558298 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.327466 0.482203 0.504262 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.374341 0.546695 0.569316 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.6702(14) 0.5260(11) 0.7790(7) 0.034(3) Uani 1 1 d . U . . .
H28 H 0.725323 0.563434 0.762854 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6033(19) 0.5931(11) 0.8212(8) 0.050(4) Uani 1 1 d . U . . .
H29A H 0.548133 0.625659 0.798488 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.666651 0.635933 0.850952 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.552878 0.560000 0.840618 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.7616(19) 0.4738(14) 0.8147(9) 0.064(6) Uani 1 1 d . U . . .
H30A H 0.712416 0.425534 0.823321 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.806144 0.515357 0.851735 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.822939 0.448009 0.791297 0.096 Uiso 1 1 calc GR . . . .
C31 C 1.2219(12) 0.7409(9) 0.6913(6) 0.025(3) Uani 1 1 d . U . . .
C32 C 1.2363(15) 0.7240(10) 0.6324(7) 0.034(3) Uani 1 1 d . U . . .
H32 H 1.249063 0.666523 0.609568 0.041 Uiso 1 1 calc R . . . .
C33 C 1.2301(14) 0.8006(10) 0.6100(6) 0.030(3) Uani 1 1 d . U . . .
C34 C 1.2464(15) 0.8069(12) 0.5535(7) 0.039(3) Uani 1 1 d . U . . .
H34 H 1.257437 0.751866 0.527226 0.046 Uiso 1 1 calc R . . . .
C35 C 1.2489(17) 0.8801(11) 0.5309(7) 0.046(4) Uani 1 1 d . U . . .
H35 H 1.269143 0.866163 0.492858 0.055 Uiso 1 1 calc R . . . .
C36 C 1.2285(17) 0.9704(11) 0.5510(8) 0.043(3) Uani 1 1 d . U . . .
C37 C 1.2025(17) 1.0056(11) 0.6099(8) 0.043(4) Uani 1 1 d . U . . .
H37 H 1.188053 1.067160 0.618217 0.051 Uiso 1 1 calc R . . . .
C38 C 1.1944(15) 0.9680(10) 0.6568(7) 0.036(3) Uani 1 1 d . U . . .
H38 H 1.175350 1.007184 0.690987 0.043 Uiso 1 1 calc R . . . .
C39 C 1.2116(12) 0.8760(9) 0.6596(7) 0.027(3) Uani 1 1 d . U . . .
C40 C 1.2050(13) 0.8364(9) 0.7062(7) 0.026(3) Uani 1 1 d . U . . .
C41 C 1.1986(12) 0.8790(9) 0.7690(6) 0.024(3) Uani 1 1 d . U . . .
H41 H 1.188680 0.940798 0.783401 0.028 Uiso 1 1 calc R . . . .
C42 C 1.2075(13) 0.8570(10) 0.8674(7) 0.031(3) Uani 1 1 d . U . . .
C43 C 1.0946(15) 0.8757(11) 0.8871(7) 0.036(3) Uani 1 1 d . U . . .
C44 C 1.0950(16) 0.9018(12) 0.9472(8) 0.043(4) Uani 1 1 d . U . . .
H44 H 1.018236 0.911739 0.960600 0.051 Uiso 1 1 calc R . . . .
C45 C 1.2102(15) 0.9135(11) 0.9886(8) 0.042(4) Uani 1 1 d . U . . .
H45 H 1.211474 0.934296 1.029550 0.051 Uiso 1 1 calc R . . . .
C46 C 1.3232(15) 0.8938(12) 0.9679(8) 0.043(4) Uani 1 1 d . U . . .
H46 H 1.399436 0.898156 0.995458 0.052 Uiso 1 1 calc R . . . .
C47 C 1.3243(15) 0.8675(10) 0.9064(7) 0.036(3) Uani 1 1 d . U . . .
C48 C 1.2531(14) 0.5586(11) 0.7031(7) 0.037(4) Uani 1 1 d . U . . .
H48A H 1.227406 0.559230 0.661864 0.056 Uiso 1 1 d R . . . .
H48B H 1.200936 0.511150 0.710974 0.056 Uiso 1 1 d R . . . .
H48C H 1.341766 0.547210 0.710704 0.056 Uiso 1 1 d R . . . .
C49 C 1.2409(19) 0.4981(10) 0.8214(8) 0.047(4) Uani 1 1 d . U . . .
H49A H 1.262696 0.475609 0.856220 0.071 Uiso 1 1 calc GR . . . .
H49B H 1.293352 0.473332 0.792915 0.071 Uiso 1 1 calc GR . . . .
H49C H 1.151899 0.479835 0.803365 0.071 Uiso 1 1 calc GR . . . .
C50 C 1.1552(15) 0.6447(12) 0.8908(7) 0.041(4) Uani 1 1 d . U . . .
H50A H 1.070043 0.634172 0.866660 0.061 Uiso 1 1 calc GR . . . .
H50B H 1.170619 0.707177 0.914700 0.061 Uiso 1 1 calc GR . . . .
H50C H 1.163137 0.604522 0.916657 0.061 Uiso 1 1 calc GR . . . .
C51 C 1.244(2) 1.0396(14) 0.5142(10) 0.069(5) Uani 1 1 d . U . . .
C52 C 1.149(2) 1.1166(14) 0.5238(11) 0.074(6) Uani 1 1 d . U . . .
H52A H 1.061513 1.088945 0.510527 0.111 Uiso 1 1 calc GR . . . .
H52B H 1.164287 1.159035 0.501051 0.111 Uiso 1 1 calc GR . . . .
H52C H 1.162418 1.148541 0.565698 0.111 Uiso 1 1 calc GR . . . .
C53 C 1.244(4) 0.9910(17) 0.4505(11) 0.122(10) Uani 1 1 d . U . . .
H53A H 1.308388 0.948728 0.449172 0.183 Uiso 1 1 calc GR . . . .
H53B H 1.262449 1.034793 0.429137 0.183 Uiso 1 1 calc GR . . . .
H53C H 1.161040 0.958112 0.432134 0.183 Uiso 1 1 calc GR . . . .
C54 C 1.378(2) 1.0910(14) 0.5387(12) 0.080(6) Uani 1 1 d . U . . .
H54A H 1.401407 1.096612 0.580962 0.119 Uiso 1 1 calc GR . . . .
H54B H 1.377786 1.150972 0.532060 0.119 Uiso 1 1 calc GR . . . .
H54C H 1.439078 1.057872 0.518313 0.119 Uiso 1 1 calc GR . . . .
C55 C 0.9648(15) 0.8647(11) 0.8437(7) 0.038(3) Uani 1 1 d . U . . .
H55 H 0.980099 0.839172 0.803060 0.046 Uiso 1 1 calc R . . . .
C56 C 0.9111(18) 0.9539(12) 0.8448(8) 0.053(5) Uani 1 1 d . U . . .
H56A H 0.866430 0.970145 0.877628 0.079 Uiso 1 1 calc GR . . . .
H56B H 0.852475 0.948523 0.807676 0.079 Uiso 1 1 calc GR . . . .
H56C H 0.979951 1.000525 0.849954 0.079 Uiso 1 1 calc GR . . . .
C57 C 0.8642(15) 0.7969(11) 0.8547(8) 0.046(4) Uani 1 1 d . U . . .
H57A H 0.898741 0.739283 0.853179 0.069 Uiso 1 1 calc GR . . . .
H57B H 0.787876 0.788112 0.824187 0.069 Uiso 1 1 calc GR . . . .
H57C H 0.843376 0.821234 0.893467 0.069 Uiso 1 1 calc GR . . . .
C58 C 1.4533(16) 0.8530(14) 0.8843(8) 0.050(4) Uani 1 1 d . U . . .
H58 H 1.435117 0.804810 0.846272 0.060 Uiso 1 1 calc R . . . .
C59 C 1.5547(17) 0.8214(14) 0.9283(8) 0.059(5) Uani 1 1 d . U . . .
H59A H 1.574880 0.867502 0.966012 0.088 Uiso 1 1 calc GR . . . .
H59B H 1.631127 0.811635 0.911920 0.088 Uiso 1 1 calc GR . . . .
H59C H 1.521330 0.765196 0.934463 0.088 Uiso 1 1 calc GR . . . .
C60 C 1.5002(15) 0.9385(13) 0.8715(8) 0.049(4) Uani 1 1 d . U . . .
H60A H 1.430970 0.959717 0.847828 0.074 Uiso 1 1 calc GR . . . .
H60B H 1.568797 0.926625 0.849756 0.074 Uiso 1 1 calc GR . . . .
H60C H 1.531021 0.984569 0.908666 0.074 Uiso 1 1 calc GR . . . .
N1 N 0.6352(12) 0.5486(8) 0.6571(7) 0.039(3) Uani 1 1 d . U . . .
N2 N 1.2081(11) 0.8213(8) 0.8035(6) 0.030(2) Uani 1 1 d . U . . .
Pt1 Pt 0.80879(5) 0.54569(4) 0.61888(3) 0.0270(2) Uani 1 1 d . . . . .
Pt2 Pt 1.22986(5) 0.68332(4) 0.75810(3) 0.0269(2) Uani 1 1 d . . . . .
Tl1 Tl 0.96979(6) 0.61659(5) 0.73231(3) 0.0400(2) Uani 1 1 d . . . . .
S1 S 0.8133(4) 0.3851(2) 0.5887(2) 0.0392(10) Uani 1 1 d . U . . .
S2 S 1.2691(4) 0.6230(3) 0.84342(18) 0.0343(9) Uani 1 1 d . U . . .
P2 P 1.0900(4) 1.2281(3) 0.7424(2) 0.0455(11) Uani 1 1 d . . . A 1
F3 F 0.9760(11) 1.2707(8) 0.7710(6) 0.072(3) Uani 1 1 d . . . A 1
F4 F 0.9902(10) 1.1754(7) 0.6830(5) 0.058(3) Uani 1 1 d . . . A 1
F5 F 1.2053(10) 1.1832(7) 0.7143(6) 0.069(3) Uani 1 1 d . . . A 1
F6 F 1.1915(13) 1.2829(8) 0.8017(6) 0.088(4) Uani 1 1 d . . . A 1
F7 F 1.1123(9) 1.3148(6) 0.7183(5) 0.052 Uani 1 1 d . . . A 1
F8 F 1.0729(11) 1.1406(7) 0.7689(5) 0.066(3) Uani 1 1 d . . . A 1


_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
C1 C2 1.364(19) . ?
C1 C10 1.419(18) . ?
C1 Pt1 2.030(12) . ?
C2 C3 1.414(19) . ?
C3 C4 1.417(19) . ?
C3 C9 1.46(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.41(2) . ?
C6 C7 1.38(2) . ?
C6 C21 1.52(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.40(2) . ?
C10 C11 1.397(18) . ?
C11 N1 1.271(18) . ?
C12 C13 1.43(2) . ?
C12 C17 1.35(2) . ?
C12 N1 1.407(18) . ?
C13 C14 1.40(2) . ?
C13 C25 1.509(19) . ?
C14 C15 1.33(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.39(2) . ?
C17 C28 1.52(2) . ?
C18 Pt1 2.053(16) . ?
C19 S1 1.779(17) . ?
C20 S1 1.803(18) . ?
C21 C22 1.50(2) . ?
C21 C23 1.57(3) . ?
C21 C24 1.52(2) . ?
C25 C26 1.52(2) . ?
C25 C27 1.54(2) . ?
C28 C29 1.53(2) . ?
C28 C30 1.55(2) . ?
C31 C32 1.38(2) . ?
C31 C40 1.430(19) . ?
C31 Pt2 1.969(14) . ?
C32 C33 1.39(2) . ?
C33 C34 1.39(2) . ?
C33 C39 1.46(2) . ?
C34 C35 1.35(2) . ?
C35 C36 1.37(2) . ?
C36 C37 1.43(2) . ?
C36 C51 1.54(2) . ?
C37 C38 1.38(2) . ?
C38 C39 1.43(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.47(2) . ?
C41 N2 1.331(18) . ?
C42 C43 1.38(2) . ?
C42 C47 1.38(2) . ?
C42 N2 1.459(19) . ?
C43 C44 1.36(2) . ?
C43 C55 1.54(2) . ?
C44 C45 1.39(2) . ?
C45 C46 1.39(2) . ?
C46 C47 1.40(2) . ?
C47 C58 1.55(2) . ?
C48 Pt2 2.055(15) . ?
C49 S2 1.825(15) . ?
C50 S2 1.771(15) . ?
C51 C52 1.58(3) . ?
C51 C53 1.49(3) . ?
C51 C54 1.53(3) . ?
C55 C56 1.49(2) . ?
C55 C57 1.54(2) . ?
C58 C59 1.54(2) . ?
C58 C60 1.49(3) . ?
N1 Pt1 2.185(13) . ?
N2 Pt2 2.139(12) . ?
Pt1 Tl1 2.8128(9) . ?
Pt1 S1 2.363(4) . ?
Pt2 Tl1 2.7979(9) . ?
Pt2 S2 2.385(4) . ?
P2 F3 1.575(11) . ?
P2 F4 1.590(11) . ?
P2 F5 1.594(11) . ?
P2 F6 1.606(13) . ?
P2 F7 1.579(10) . ?
P2 F8 1.618(11) . ?

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
C2 C1 C10 109.2(12) . . ?
C2 C1 Pt1 136.8(10) . . ?
C10 C1 Pt1 113.8(9) . . ?
C1 C2 C3 108.9(12) . . ?
C2 C3 C4 128.3(12) . . ?
C2 C3 C9 107.1(12) . . ?
C4 C3 C9 124.3(13) . . ?
C5 C4 C3 131.0(14) . . ?
C4 C5 C6 130.0(15) . . ?
C5 C6 C21 112.8(14) . . ?
C7 C6 C5 124.9(15) . . ?
C7 C6 C21 122.3(15) . . ?
C8 C7 C6 131.7(16) . . ?
C7 C8 C9 129.9(15) . . ?
C8 C9 C3 127.8(13) . . ?
C8 C9 C10 125.8(13) . . ?
C10 C9 C3 106.4(12) . . ?
C9 C10 C1 108.3(12) . . ?
C11 C10 C1 115.3(12) . . ?
C11 C10 C9 136.3(13) . . ?
N1 C11 C10 121.0(14) . . ?
C17 C12 C13 119.7(13) . . ?
C17 C12 N1 122.8(14) . . ?
N1 C12 C13 117.4(13) . . ?
C12 C13 C25 122.6(12) . . ?
C14 C13 C12 117.2(13) . . ?
C14 C13 C25 120.2(14) . . ?
C15 C14 C13 123.0(16) . . ?
C14 C15 C16 119.6(14) . . ?
C17 C16 C15 118.9(14) . . ?
C12 C17 C16 121.4(15) . . ?
C12 C17 C28 121.9(13) . . ?
C16 C17 C28 116.5(13) . . ?
C6 C21 C23 107.6(13) . . ?
C22 C21 C6 115.2(16) . . ?
C22 C21 C23 107.4(15) . . ?
C22 C21 C24 106.7(14) . . ?
C24 C21 C6 113.5(14) . . ?
C24 C21 C23 106.0(17) . . ?
C13 C25 C26 116.4(13) . . ?
C13 C25 C27 109.8(12) . . ?
C26 C25 C27 110.8(13) . . ?
C17 C28 C29 114.2(13) . . ?
C17 C28 C30 113.0(14) . . ?
C29 C28 C30 110.5(14) . . ?
C32 C31 C40 102.2(13) . . ?
C32 C31 Pt2 142.3(11) . . ?
C40 C31 Pt2 115.3(10) . . ?
C31 C32 C33 114.0(14) . . ?
C32 C33 C34 127.9(15) . . ?
C32 C33 C39 105.8(13) . . ?
C34 C33 C39 126.2(14) . . ?
C35 C34 C33 130.2(17) . . ?
C34 C35 C36 134.9(16) . . ?
C35 C36 C37 120.6(15) . . ?
C35 C36 C51 122.2(17) . . ?
C37 C36 C51 117.0(16) . . ?
C38 C37 C36 133.7(15) . . ?
C37 C38 C39 128.2(15) . . ?
C38 C39 C33 125.7(14) . . ?
C40 C39 C33 104.6(12) . . ?
C40 C39 C38 129.5(14) . . ?
C31 C40 C41 116.2(13) . . ?
C39 C40 C31 113.5(13) . . ?
C39 C40 C41 129.9(12) . . ?
N2 C41 C40 114.0(12) . . ?
C43 C42 C47 122.5(15) . . ?
C43 C42 N2 120.9(13) . . ?
C47 C42 N2 116.6(13) . . ?
C42 C43 C55 122.5(15) . . ?
C44 C43 C42 119.8(15) . . ?
C44 C43 C55 117.7(14) . . ?
C43 C44 C45 120.1(16) . . ?
C46 C45 C44 119.3(16) . . ?
C45 C46 C47 121.1(15) . . ?
C42 C47 C46 117.1(15) . . ?
C42 C47 C58 122.6(15) . . ?
C46 C47 C58 120.3(14) . . ?
C36 C51 C52 112.9(18) . . ?
C53 C51 C36 110.5(17) . . ?
C53 C51 C52 116(2) . . ?
C53 C51 C54 105(2) . . ?
C54 C51 C36 107.2(17) . . ?
C54 C51 C52 104.7(17) . . ?
C43 C55 C57 112.8(13) . . ?
C56 C55 C43 112.5(14) . . ?
C56 C55 C57 109.9(14) . . ?
C59 C58 C47 113.0(15) . . ?
C60 C58 C47 108.7(15) . . ?
C60 C58 C59 112.3(15) . . ?
C11 N1 C12 119.4(13) . . ?
C11 N1 Pt1 111.1(10) . . ?
C12 N1 Pt1 129.5(9) . . ?
C41 N2 C42 118.7(12) . . ?
C41 N2 Pt2 114.7(10) . . ?
C42 N2 Pt2 126.5(9) . . ?
C1 Pt1 C18 92.3(7) . . ?
C1 Pt1 N1 78.4(5) . . ?
C1 Pt1 Tl1 74.4(4) . . ?
C1 Pt1 S1 175.3(4) . . ?
C18 Pt1 N1 168.7(6) . . ?
C18 Pt1 Tl1 90.9(6) . . ?
C18 Pt1 S1 90.7(6) . . ?
N1 Pt1 Tl1 92.8(4) . . ?
N1 Pt1 S1 98.2(3) . . ?
S1 Pt1 Tl1 109.17(11) . . ?
C31 Pt2 C48 91.2(6) . . ?
C31 Pt2 N2 79.8(5) . . ?
C31 Pt2 Tl1 96.5(4) . . ?
C31 Pt2 S2 172.1(4) . . ?
C48 Pt2 N2 171.0(5) . . ?
C48 Pt2 Tl1 84.6(4) . . ?
C48 Pt2 S2 90.3(5) . . ?
N2 Pt2 Tl1 97.2(3) . . ?
N2 Pt2 S2 98.4(3) . . ?
S2 Pt2 Tl1 91.28(9) . . ?
Pt2 Tl1 Pt1 128.04(3) . . ?
C19 S1 C20 98.1(9) . . ?
C19 S1 Pt1 112.4(7) . . ?
C20 S1 Pt1 109.7(5) . . ?
C49 S2 Pt2 111.3(5) . . ?
C50 S2 C49 97.5(8) . . ?
C50 S2 Pt2 115.1(6) . . ?
F3 P2 F4 89.8(7) . . ?
F3 P2 F5 178.6(7) . . ?
F3 P2 F6 90.4(7) . . ?
F3 P2 F7 90.6(6) . . ?
F3 P2 F8 90.4(7) . . ?
F4 P2 F5 90.4(7) . . ?
F4 P2 F6 178.8(7) . . ?
F4 P2 F8 89.2(6) . . ?
F5 P2 F6 89.4(8) . . ?
F5 P2 F8 88.3(6) . . ?
F6 P2 F8 92.0(7) . . ?
F7 P2 F4 93.0(6) . . ?
F7 P2 F5 90.8(6) . . ?
F7 P2 F6 85.8(6) . . ?
F7 P2 F8 177.6(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.017 0.500 1.000 705.3 220.0 ether
2 0.078 0.247 0.469 17.2 0.0 ?
3 -0.078 0.753 0.531 17.2 0.0 ?
4 0.392 0.790 0.418 10.0 0.0 ?
5 0.468 0.095 0.417 23.8 1.4 ?
6 0.417 0.236 0.204 4.1 0.0 ?
7 0.532 -0.095 0.583 23.8 1.4 ?
8 0.608 0.210 0.582 10.0 0.0 ?
9 0.583 0.764 0.796 4.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
