# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_tmx20160526_0m
_database_code_depnum_ccdc_archive 'CCDC 1819739'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H18 Cl2 N3 O2 Pt S'
_chemical_formula_sum            'C20 H18 Cl2 N3 O2 Pt S'
_chemical_formula_weight         630.42
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4250(2)
_cell_length_b                   15.9927(3)
_cell_length_c                   11.9390(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0510(10)
_cell_angle_gamma                90.00
_cell_volume                     2106.62(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6471
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.55
_exptl_absorpt_coefficient_mu    7.036
_exptl_absorpt_correction_T_max  0.3067
_exptl_absorpt_correction_T_min  0.2190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3241
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         11.494
_refine_diff_density_min         -4.297
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0581P)²+147.6445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8890(12) 0.0685(9) 0.8512(12) 0.043(4) Uani 1 1 d . . .
C2 C 0.8981(15) -0.0052(10) 0.7922(14) 0.056(5) Uani 1 1 d . . .
H2 H 0.9269 -0.0044 0.7262 0.067 Uiso 1 1 calc R . .
C3 C 0.8636(15) -0.0801(10) 0.8333(14) 0.056(5) Uani 1 1 d . . .
H3 H 0.8675 -0.1295 0.7933 0.067 Uiso 1 1 calc R . .
C4 C 0.8240(15) -0.0819(10) 0.9325(16) 0.062(5) Uani 1 1 d . . .
H4 H 0.8023 -0.1327 0.9594 0.074 Uiso 1 1 calc R . .
C5 C 0.8160(16) -0.0107(11) 0.9918(14) 0.062(5) Uani 1 1 d . . .
H5 H 0.7881 -0.0124 1.0583 0.074 Uiso 1 1 calc R . .
C6 C 0.8505(14) 0.0658(10) 0.9513(12) 0.050(4) Uani 1 1 d . . .
C7 C 0.8413(11) 0.1420(10) 1.0169(12) 0.047(4) Uani 1 1 d . . .
N3 N 0.8832(11) 0.2153(8) 0.9675(9) 0.048(3) Uani 1 1 d . . .
C9 C 0.9205(12) 0.2143(9) 0.8697(11) 0.042(4) Uani 1 1 d . . .
C10 C 0.9546(11) 0.2954(9) 0.8349(11) 0.039(3) Uani 1 1 d . . .
C11 C 0.9142(12) 0.3686(9) 0.8706(12) 0.042(4) Uani 1 1 d . . .
C12 C 0.8881(14) 0.2930(10) 1.0387(12) 0.052(4) Uani 1 1 d . . .
H12A H 0.8362 0.2861 1.0907 0.062 Uiso 1 1 calc R . .
H12B H 0.9703 0.3014 1.0855 0.062 Uiso 1 1 calc R . .
C13 C 0.9492(12) 0.4340(9) 0.8067(12) 0.042(4) Uani 1 1 d . . .
C14 C 1.0146(12) 0.3968(9) 0.7328(12) 0.044(4) Uani 1 1 d . . .
C15 C 1.0600(16) 0.4435(10) 0.6579(12) 0.057(4) Uani 1 1 d . . .
H15 H 1.1016 0.4187 0.6093 0.068 Uiso 1 1 calc R . .
C16 C 1.0420(15) 0.5276(10) 0.6569(13) 0.055(4) Uani 1 1 d . . .
H16 H 1.0752 0.5604 0.6087 0.066 Uiso 1 1 calc R . .
C17 C 0.9766(17) 0.5661(11) 0.7245(15) 0.066(5) Uani 1 1 d . . .
H17 H 0.9633 0.6234 0.7180 0.079 Uiso 1 1 calc R . .
C18 C 0.9316(14) 0.5217(10) 0.7999(14) 0.055(4) Uani 1 1 d . . .
H18 H 0.8897 0.5484 0.8469 0.066 Uiso 1 1 calc R . .
C19 C 0.8242(17) 0.0731(13) 0.3839(16) 0.076(6) Uani 1 1 d . . .
H19A H 0.8060 0.0845 0.3022 0.114 Uiso 1 1 calc R . .
H19B H 0.7533 0.0827 0.4111 0.114 Uiso 1 1 calc R . .
H19C H 0.8493 0.0159 0.3978 0.114 Uiso 1 1 calc R . .
C20 C 0.890(3) 0.2359(15) 0.3900(18) 0.135(12) Uani 1 1 d . . .
H20A H 0.9588 0.2713 0.3934 0.202 Uiso 1 1 calc R . .
H20B H 0.8371 0.2625 0.4299 0.202 Uiso 1 1 calc R . .
H20C H 0.8472 0.2267 0.3105 0.202 Uiso 1 1 calc R . .
Cl1 Cl 1.1431(4) 0.1296(3) 0.7105(4) 0.0680(12) Uani 1 1 d . . .
Cl2 Cl 0.7310(3) 0.1785(3) 0.5862(4) 0.0604(11) Uani 1 1 d . . .
N1 N 0.9220(10) 0.1455(7) 0.8092(10) 0.042(3) Uani 1 1 d . . .
N2 N 1.0159(10) 0.3112(7) 0.7497(10) 0.043(3) Uani 1 1 d . . .
C21 C 0.8493(12) 0.3668(10) 0.9665(14) 0.053(4) Uani 1 1 d . . .
H21A H 0.8683 0.4170 1.0133 0.063 Uiso 1 1 calc R . .
H21B H 0.7624 0.3650 0.9331 0.063 Uiso 1 1 calc R . .
O1 O 0.8124(12) 0.1456(8) 1.1055(10) 0.076(4) Uani 1 1 d . . .
O2 O 1.0537(10) 0.1160(10) 0.4425(12) 0.088(4) Uani 1 1 d . . .
Pt1 Pt 0.93812(6) 0.14605(3) 0.64076(4) 0.04648(16) Uani 1 1 d . . .
S1 S 0.9401(4) 0.1386(3) 0.4572(3) 0.0525(10) Uani 1 1 d . . .


_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. 
Alert level B(Large Reported Max. (Positive) Residual Density 11.49 eA-3)is due to the "heavy atom effect" of Pt atom
;

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 1.39(2) . ?
C1 C6 1.38(2) . ?
C1 N1 1.418(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.41(2) . ?
C6 C7 1.47(2) . ?
C7 N3 1.45(2) . ?
C7 O1 1.189(18) . ?
N3 C9 1.343(18) . ?
N3 C12 1.498(19) . ?
C9 C10 1.45(2) . ?
C9 N1 1.319(18) . ?
C10 C11 1.368(19) . ?
C10 N2 1.399(18) . ?
C11 C13 1.41(2) . ?
C11 C21 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C21 1.46(2) . ?
C13 C14 1.43(2) . ?
C13 C18 1.42(2) . ?
C14 C15 1.37(2) . ?
C14 N2 1.384(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 S1 1.737(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 S1 1.78(2) . ?
Cl1 Pt1 2.288(4) . ?
Cl2 Pt1 2.344(4) . ?
N1 Pt1 2.066(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O2 S1 1.402(12) . ?
Pt1 S1 2.200(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 119.6(13) . . ?
C6 C1 C2 119.7(14) . . ?
C6 C1 N1 120.6(13) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(16) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(16) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(16) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.4(15) . . ?
C1 C6 C7 121.3(14) . . ?
C5 C6 C7 118.3(14) . . ?
N3 C7 C6 112.2(12) . . ?
O1 C7 C6 126.1(15) . . ?
O1 C7 N3 121.4(15) . . ?
C7 N3 C12 114.1(12) . . ?
C9 N3 C7 123.9(13) . . ?
C9 N3 C12 122.0(13) . . ?
N3 C9 C10 114.2(13) . . ?
N1 C9 N3 122.6(13) . . ?
N1 C9 C10 123.2(12) . . ?
C11 C10 C9 122.7(13) . . ?
C11 C10 N2 110.2(12) . . ?
N2 C10 C9 126.5(12) . . ?
C10 C11 C13 107.4(13) . . ?
C10 C11 C21 119.3(13) . . ?
C13 C11 C21 133.2(13) . . ?
N3 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C21 C12 N3 112.0(12) . . ?
C21 C12 H12A 109.2 . . ?
C21 C12 H12B 109.2 . . ?
C11 C13 C14 107.1(12) . . ?
C11 C13 C18 135.1(14) . . ?
C18 C13 C14 117.8(14) . . ?
C15 C14 C13 121.8(14) . . ?
C15 C14 N2 130.2(14) . . ?
N2 C14 C13 108.0(13) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.6(15) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.7(16) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(16) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.1(16) . . ?
C17 C18 H18 120.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
C1 N1 Pt1 116.6(9) . . ?
C9 N1 C1 119.2(12) . . ?
C9 N1 Pt1 123.2(9) . . ?
C14 N2 C10 107.2(12) . . ?
C11 C21 H21A 109.8 . . ?
C11 C21 H21B 109.9 . . ?
C12 C21 C11 109.2(12) . . ?
C12 C21 H21A 109.9 . . ?
C12 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
Cl1 Pt1 Cl2 172.21(16) . . ?
N1 Pt1 Cl1 89.2(3) . . ?
N1 Pt1 Cl2 86.1(3) . . ?
N1 Pt1 S1 174.5(3) . . ?
S1 Pt1 Cl1 94.72(16) . . ?
S1 Pt1 Cl2 90.34(15) . . ?
C19 S1 C20 100.8(12) . . ?
C19 S1 Pt1 109.3(7) . . ?
C20 S1 Pt1 108.5(8) . . ?
O2 S1 C19 113.0(10) . . ?
O2 S1 C20 111.7(13) . . ?
O2 S1 Pt1 112.8(6) . . ?

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
C1 C2 C3 C4 -2(2) . . . . ?
C1 C6 C7 N3 -3.3(19) . . . . ?
C1 C6 C7 O1 -177.7(14) . . . . ?
C1 N1 Pt1 Cl1 -97.7(9) . . . . ?
C1 N1 Pt1 Cl2 88.6(9) . . . . ?
C1 N1 Pt1 S1 38(4) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
C2 C1 C6 C7 179.1(13) . . . . ?
C2 C1 N1 C9 -175.7(13) . . . . ?
C2 C1 N1 Pt1 15.7(16) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C7 -179.9(14) . . . . ?
C5 C6 C7 N3 178.2(13) . . . . ?
C5 C6 C7 O1 4(2) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C6 C1 N1 C9 2.9(19) . . . . ?
C6 C1 N1 Pt1 -165.7(10) . . . . ?
C6 C7 N3 C9 3.1(18) . . . . ?
C6 C7 N3 C12 -173.8(11) . . . . ?
C7 N3 C9 C10 178.1(11) . . . . ?
C7 N3 C9 N1 0(2) . . . . ?
C7 N3 C12 C21 -141.2(12) . . . . ?
N3 C9 C10 C11 -22.0(18) . . . . ?
N3 C9 C10 N2 168.0(12) . . . . ?
N3 C9 N1 C1 -3.2(19) . . . . ?
N3 C9 N1 Pt1 164.6(10) . . . . ?
N3 C12 C21 C11 -48.4(16) . . . . ?
C9 N3 C12 C21 41.8(19) . . . . ?
C9 C10 C11 C13 -171.0(12) . . . . ?
C9 C10 C11 C21 11.1(19) . . . . ?
C9 C10 N2 C14 171.6(12) . . . . ?
C9 N1 Pt1 Cl1 94.2(11) . . . . ?
C9 N1 Pt1 Cl2 -79.5(10) . . . . ?
C9 N1 Pt1 S1 -130(3) . . . . ?
C10 C9 N1 C1 178.9(12) . . . . ?
C10 C9 N1 Pt1 -13.3(18) . . . . ?
C10 C11 C13 C14 -1.2(14) . . . . ?
C10 C11 C13 C18 177.3(15) . . . . ?
C10 C11 C21 C12 25.4(17) . . . . ?
C11 C10 N2 C14 0.6(14) . . . . ?
C11 C13 C14 C15 179.1(13) . . . . ?
C11 C13 C14 N2 1.5(14) . . . . ?
C11 C13 C18 C17 -178.1(15) . . . . ?
C12 N3 C9 C10 -5.2(18) . . . . ?
C12 N3 C9 N1 176.7(12) . . . . ?
C13 C11 C21 C12 -151.9(15) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C13 C14 N2 C10 -1.3(14) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C14 N2 C10 -178.6(14) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
C18 C13 C14 N2 -177.2(12) . . . . ?
Cl1 Pt1 S1 C19 134.7(7) . . . . ?
Cl1 Pt1 S1 C20 -116.2(12) . . . . ?
Cl1 Pt1 S1 O2 8.1(8) . . . . ?
Cl2 Pt1 S1 C19 -51.2(7) . . . . ?
Cl2 Pt1 S1 C20 57.8(12) . . . . ?
Cl2 Pt1 S1 O2 -177.9(7) . . . . ?
N1 C1 C2 C3 -179.0(13) . . . . ?
N1 C1 C6 C5 179.1(13) . . . . ?
N1 C1 C6 C7 1(2) . . . . ?
N1 C9 C10 C11 156.0(13) . . . . ?
N1 C9 C10 N2 -14(2) . . . . ?
N1 Pt1 S1 C19 -1(4) . . . . ?
N1 Pt1 S1 C20 108(4) . . . . ?
N1 Pt1 S1 O2 -128(4) . . . . ?
N2 C10 C11 C13 0.4(14) . . . . ?
N2 C10 C11 C21 -177.5(11) . . . . ?
N2 C14 C15 C16 177.8(14) . . . . ?
C21 C11 C13 C14 176.3(14) . . . . ?
C21 C11 C13 C18 -5(3) . . . . ?
O1 C7 N3 C9 177.9(14) . . . . ?
O1 C7 N3 C12 0.9(19) . . . . ?

####################################################################### 
# 
# 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_tmx2016030712_0m
_database_code_depnum_ccdc_archive 'CCDC 1819740'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H14 Cl2 N2 O3 Pt S'
_chemical_formula_sum            'C17 H14 Cl2 N2 O3 Pt S'
_chemical_formula_weight         592.35
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.51960(10)
_cell_length_b                   9.9538(2)
_cell_length_c                   10.8961(2)
_cell_angle_alpha                95.0330(10)
_cell_angle_beta                 90.1660(10)
_cell_angle_gamma                98.3380(10)
_cell_volume                     910.61(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.67
_exptl_absorpt_coefficient_mu    8.133
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14970
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.88
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3863
_reflns_number_total             4204
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         7.819
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+9.3817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1427(12) 0.2664(12) 1.0892(9) 0.053(2) Uani 1 1 d . . .
H1 H -0.1089 0.3531 1.1273 0.063 Uiso 1 1 calc R . .
C2 C -0.2659(13) 0.1781(12) 1.1373(10) 0.057(3) Uani 1 1 d . . .
H2 H -0.3144 0.2057 1.2096 0.069 Uiso 1 1 calc R . .
C3 C -0.3149(12) 0.0532(13) 1.0794(11) 0.062(3) Uani 1 1 d . . .
H3 H -0.3974 -0.0023 1.1139 0.074 Uiso 1 1 calc R . .
C4 C -0.2492(11) 0.0030(11) 0.9715(10) 0.053(2) Uani 1 1 d . . .
H4 H -0.2860 -0.0831 0.9333 0.064 Uiso 1 1 calc R . .
C5 C -0.1258(10) 0.0885(9) 0.9243(8) 0.0408(18) Uani 1 1 d . . .
C6 C -0.0731(11) 0.2184(10) 0.9817(8) 0.0427(19) Uani 1 1 d . . .
C7 C 0.0610(11) 0.2825(9) 0.9166(8) 0.0406(18) Uani 1 1 d . . .
C8 C 0.0812(9) 0.1783(8) 0.8073(8) 0.0347(16) Uani 1 1 d . . .
C9 C 0.1883(10) 0.0758(9) 0.6345(8) 0.0383(17) Uani 1 1 d . . .
C10 C 0.0828(10) -0.0439(9) 0.6433(8) 0.0424(19) Uani 1 1 d . . .
C11 C -0.0371(10) -0.0532(9) 0.7404(9) 0.0428(19) Uani 1 1 d . . .
C12 C 0.0894(12) -0.1567(10) 0.5584(10) 0.052(2) Uani 1 1 d . . .
H12 H 0.0215 -0.2376 0.5650 0.062 Uiso 1 1 calc R . .
C13 C 0.1974(13) -0.1463(11) 0.4651(10) 0.058(3) Uani 1 1 d . . .
H13 H 0.2020 -0.2207 0.4080 0.070 Uiso 1 1 calc R . .
C14 C 0.2993(12) -0.0265(12) 0.4552(10) 0.055(2) Uani 1 1 d . . .
H14 H 0.3713 -0.0214 0.3913 0.065 Uiso 1 1 calc R . .
C15 C 0.2959(11) 0.0852(10) 0.5383(9) 0.046(2) Uani 1 1 d . . .
H15 H 0.3642 0.1657 0.5305 0.055 Uiso 1 1 calc R . .
C16 C 0.7031(13) 0.5092(12) 0.6473(13) 0.070(3) Uani 1 1 d . . .
H16A H 0.6913 0.4909 0.5595 0.105 Uiso 1 1 calc R . .
H16B H 0.7298 0.4301 0.6822 0.105 Uiso 1 1 calc R . .
H16C H 0.7860 0.5845 0.6662 0.105 Uiso 1 1 calc R . .
O3 O 0.4728(10) 0.6605(7) 0.6437(7) 0.0611(19) Uani 1 1 d . . .
C18 C 0.5745(15) 0.6088(11) 0.8636(10) 0.060(3) Uani 1 1 d . . .
H18A H 0.6456 0.6932 0.8656 0.090 Uiso 1 1 calc R . .
H18B H 0.6257 0.5422 0.9005 0.090 Uiso 1 1 calc R . .
H18C H 0.4807 0.6230 0.9085 0.090 Uiso 1 1 calc R . .
Cl1 Cl 0.5374(3) 0.2547(3) 0.8054(3) 0.0560(6) Uani 1 1 d . . .
Cl2 Cl 0.1431(3) 0.4616(3) 0.6417(2) 0.0561(6) Uani 1 1 d . . .
S1 S 0.5223(3) 0.5503(2) 0.7101(2) 0.0443(5) Uani 1 1 d . . .
N1 N 0.1861(8) 0.1878(7) 0.7230(6) 0.0369(14) Uani 1 1 d . . .
N2 N -0.0295(8) 0.0651(7) 0.8180(7) 0.0385(15) Uani 1 1 d . . .
O1 O 0.1437(9) 0.3909(7) 0.9389(6) 0.0557(17) Uani 1 1 d . . .
O2 O -0.1339(9) -0.1536(7) 0.7551(8) 0.0608(19) Uani 1 1 d . . .
Pt1 Pt 0.34847(4) 0.36489(3) 0.71819(3) 0.03930(13) Uani 1 1 d . . .


_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 H1 0.9300 . ?
C1 C2 1.402(15) . ?
C1 C6 1.392(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(13) . ?
C5 C6 1.397(13) . ?
C5 N2 1.442(11) . ?
C6 C7 1.445(12) . ?
C7 C8 1.536(12) . ?
C7 O1 1.205(11) . ?
C8 N1 1.283(11) . ?
C8 N2 1.375(10) . ?
C9 C10 1.395(13) . ?
C9 C15 1.395(13) . ?
C9 N1 1.411(11) . ?
C10 C11 1.472(13) . ?
C10 C12 1.398(13) . ?
C11 N2 1.382(12) . ?
C11 O2 1.222(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(14) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 S1 1.774(10) . ?
O3 S1 1.475(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 S1 1.756(10) . ?
Cl1 Pt1 2.320(2) . ?
Cl2 Pt1 2.302(3) . ?
S1 Pt1 2.201(2) . ?
N1 Pt1 2.082(7) . ?

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 H1 121.5 . . ?
C6 C1 H1 121.5 . . ?
C6 C1 C2 117.0(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(10) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.8(10) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 121.9 . . ?
C5 C4 C3 116.1(10) . . ?
C5 C4 H4 121.9 . . ?
C4 C5 C6 121.4(9) . . ?
C4 C5 N2 129.7(9) . . ?
C6 C5 N2 108.9(7) . . ?
C1 C6 C5 121.1(9) . . ?
C1 C6 C7 129.1(9) . . ?
C5 C6 C7 109.7(8) . . ?
C6 C7 C8 104.1(7) . . ?
O1 C7 C6 130.5(9) . . ?
O1 C7 C8 125.3(8) . . ?
N1 C8 C7 127.9(7) . . ?
N1 C8 N2 124.2(8) . . ?
N2 C8 C7 107.7(7) . . ?
C10 C9 N1 119.9(8) . . ?
C15 C9 C10 120.2(8) . . ?
C15 C9 N1 119.8(8) . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 C12 119.9(9) . . ?
C12 C10 C11 119.2(9) . . ?
N2 C11 C10 113.0(7) . . ?
O2 C11 C10 125.4(9) . . ?
O2 C11 N2 121.6(9) . . ?
C10 C12 H12 120.4 . . ?
C13 C12 C10 119.2(10) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(9) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(10) . . ?
C15 C14 H14 119.4 . . ?
C9 C15 H15 120.6 . . ?
C14 C15 C9 118.9(9) . . ?
C14 C15 H15 120.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
C16 S1 Pt1 110.6(4) . . ?
O3 S1 C16 108.5(6) . . ?
O3 S1 C18 110.7(5) . . ?
O3 S1 Pt1 116.9(4) . . ?
C18 S1 C16 103.2(7) . . ?
C18 S1 Pt1 106.0(4) . . ?
C8 N1 C9 118.4(7) . . ?
C8 N1 Pt1 120.3(6) . . ?
C9 N1 Pt1 121.2(6) . . ?
C8 N2 C5 109.4(7) . . ?
C8 N2 C11 123.3(7) . . ?
C11 N2 C5 127.2(7) . . ?
Cl2 Pt1 Cl1 174.54(9) . . ?
S1 Pt1 Cl1 90.97(9) . . ?
S1 Pt1 Cl2 93.78(9) . . ?
N1 Pt1 Cl1 88.8(2) . . ?
N1 Pt1 Cl2 86.5(2) . . ?
N1 Pt1 S1 178.9(2) . . ?

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
C1 C2 C3 C4 0.4(17) . . . . ?
C1 C6 C7 C8 179.1(9) . . . . ?
C1 C6 C7 O1 -0.1(17) . . . . ?
C2 C1 C6 C5 0.7(14) . . . . ?
C2 C1 C6 C7 -175.6(9) . . . . ?
C2 C3 C4 C5 0.6(16) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C3 C4 C5 N2 177.3(9) . . . . ?
C4 C5 C6 C1 0.3(13) . . . . ?
C4 C5 C6 C7 177.2(8) . . . . ?
C4 C5 N2 C8 -179.0(9) . . . . ?
C4 C5 N2 C11 -2.2(15) . . . . ?
C5 C6 C7 C8 2.4(9) . . . . ?
C5 C6 C7 O1 -176.7(10) . . . . ?
C6 C1 C2 C3 -1.0(15) . . . . ?
C6 C5 N2 C8 -0.6(9) . . . . ?
C6 C5 N2 C11 176.2(8) . . . . ?
C6 C7 C8 N1 -179.2(8) . . . . ?
C6 C7 C8 N2 -2.8(9) . . . . ?
C7 C8 N1 C9 176.4(8) . . . . ?
C7 C8 N1 Pt1 -3.5(11) . . . . ?
C7 C8 N2 C5 2.1(9) . . . . ?
C7 C8 N2 C11 -174.8(7) . . . . ?
C8 N1 Pt1 Cl1 101.7(6) . . . . ?
C8 N1 Pt1 Cl2 -75.5(6) . . . . ?
C8 N1 Pt1 S1 177(87) . . . . ?
C9 C10 C11 N2 -0.9(12) . . . . ?
C9 C10 C11 O2 -179.9(9) . . . . ?
C9 C10 C12 C13 -1.8(14) . . . . ?
C9 N1 Pt1 Cl1 -78.3(6) . . . . ?
C9 N1 Pt1 Cl2 104.5(6) . . . . ?
C9 N1 Pt1 S1 -3(12) . . . . ?
C10 C9 C15 C14 -2.1(13) . . . . ?
C10 C9 N1 C8 -2.9(12) . . . . ?
C10 C9 N1 Pt1 177.1(6) . . . . ?
C10 C11 N2 C5 -177.8(7) . . . . ?
C10 C11 N2 C8 -1.5(11) . . . . ?
C10 C12 C13 C14 0.4(15) . . . . ?
C11 C10 C12 C13 177.6(9) . . . . ?
C12 C10 C11 N2 179.7(8) . . . . ?
C12 C10 C11 O2 0.7(14) . . . . ?
C12 C13 C14 C15 0.2(16) . . . . ?
C13 C14 C15 C9 0.6(15) . . . . ?
C15 C9 C10 C11 -176.8(8) . . . . ?
C15 C9 C10 C12 2.7(13) . . . . ?
C15 C9 N1 C8 176.9(8) . . . . ?
C15 C9 N1 Pt1 -3.1(11) . . . . ?
C16 S1 Pt1 Cl1 47.4(5) . . . . ?
C16 S1 Pt1 Cl2 -135.3(5) . . . . ?
C16 S1 Pt1 N1 -28(11) . . . . ?
O3 S1 Pt1 Cl1 172.2(4) . . . . ?
O3 S1 Pt1 Cl2 -10.5(4) . . . . ?
O3 S1 Pt1 N1 97(11) . . . . ?
C18 S1 Pt1 Cl1 -63.9(5) . . . . ?
C18 S1 Pt1 Cl2 113.4(5) . . . . ?
C18 S1 Pt1 N1 -139(11) . . . . ?
N1 C8 N2 C5 178.7(8) . . . . ?
N1 C8 N2 C11 1.8(13) . . . . ?
N1 C9 C10 C11 3.1(12) . . . . ?
N1 C9 C10 C12 -177.4(8) . . . . ?
N1 C9 C15 C14 178.1(8) . . . . ?
N2 C5 C6 C1 -178.2(8) . . . . ?
N2 C5 C6 C7 -1.3(10) . . . . ?
N2 C8 N1 C9 0.5(12) . . . . ?
N2 C8 N1 Pt1 -179.5(6) . . . . ?
O1 C7 C8 N1 0.0(15) . . . . ?
O1 C7 C8 N2 176.5(9) . . . . ?
O2 C11 N2 C5 1.2(14) . . . . ?
O2 C11 N2 C8 177.5(8) . . . . ?

####################################################################### 
# 
# 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_tmx201605162_0m
_database_code_depnum_ccdc_archive 'CCDC 1819742'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H13 Cl2 I N2 O3 Pt S'
_chemical_formula_sum            'C17 H13 Cl2 I N2 O3 Pt S'
_chemical_formula_weight         718.24
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.59400(10)
_cell_length_b                   11.5135(2)
_cell_length_c                   21.0202(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1880(10)
_cell_angle_gamma                90.00
_cell_volume                     1975.97(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.70
_exptl_absorpt_coefficient_mu    9.061
_exptl_absorpt_correction_T_max  0.1596
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3078
_reflns_number_total             4041
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.840
_refine_diff_density_min         -2.951
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0913P)²+16.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.22895(5) 0.81018(4) 0.72118(2) 0.04152(18) Uani 1 1 d . . .
I1 I 0.37007(13) 0.31115(9) 0.42050(6) 0.0739(3) Uani 1 1 d . . .
Cl1 Cl 0.3761(4) 0.8154(3) 0.83330(15) 0.0550(7) Uani 1 1 d . . .
Cl2 Cl 0.0105(4) 0.7229(4) 0.74457(18) 0.0742(10) Uani 1 1 d . . .
S1 S 0.4309(3) 0.8949(2) 0.69525(14) 0.0449(6) Uani 1 1 d . . .
O1 O 0.4286(10) 0.8759(8) 0.6271(4) 0.056(2) Uani 1 1 d . . .
O2 O -0.1564(13) 0.8055(8) 0.4205(5) 0.074(3) Uani 1 1 d . . .
O3 O 0.3061(11) 0.5980(8) 0.6513(4) 0.062(2) Uani 1 1 d . . .
N1 N 0.0896(11) 0.8092(8) 0.6215(5) 0.043(2) Uani 1 1 d . . .
N2 N 0.0342(11) 0.7320(8) 0.5119(4) 0.042(2) Uani 1 1 d . . .
C1 C -0.0308(13) 0.8966(10) 0.5940(6) 0.045(3) Uani 1 1 d . . .
C2 C -0.0597(14) 0.9795(11) 0.6357(7) 0.053(3) Uani 1 1 d . . .
H2 H 0.0030 0.9815 0.6807 0.064 Uiso 1 1 calc R . .
C3 C -0.1826(17) 1.0602(12) 0.6106(8) 0.069(4) Uani 1 1 d . . .
H3 H -0.2059 1.1155 0.6387 0.083 Uiso 1 1 calc R . .
C4 C -0.2716(16) 1.0576(13) 0.5423(8) 0.073(4) Uani 1 1 d . . .
H4 H -0.3536 1.1122 0.5248 0.088 Uiso 1 1 calc R . .
C5 C -0.2401(16) 0.9774(13) 0.5018(7) 0.061(3) Uani 1 1 d . . .
H5 H -0.3011 0.9765 0.4566 0.073 Uiso 1 1 calc R . .
C6 C -0.1197(13) 0.8970(10) 0.5260(6) 0.049(3) Uani 1 1 d . . .
C7 C -0.0867(14) 0.8110(10) 0.4798(6) 0.045(3) Uani 1 1 d . . .
C8 C 0.1144(13) 0.7320(10) 0.5802(5) 0.041(2) Uani 1 1 d . . .
C9 C 0.2255(14) 0.6293(9) 0.5970(6) 0.045(3) Uani 1 1 d . . .
C10 C 0.2053(13) 0.5751(10) 0.5309(6) 0.045(3) Uani 1 1 d . . .
C11 C 0.0961(14) 0.6389(10) 0.4825(5) 0.046(3) Uani 1 1 d . . .
C12 C 0.0555(15) 0.6094(12) 0.4152(6) 0.054(3) Uani 1 1 d . . .
H12 H -0.0209 0.6517 0.3822 0.065 Uiso 1 1 calc R . .
C13 C 0.1345(17) 0.5139(13) 0.3998(7) 0.064(4) Uani 1 1 d . . .
H13 H 0.1120 0.4924 0.3552 0.077 Uiso 1 1 calc R . .
C14 C 0.2466(16) 0.4490(11) 0.4490(7) 0.056(3) Uani 1 1 d . . .
C15 C 0.2849(14) 0.4797(11) 0.5152(6) 0.051(3) Uani 1 1 d . . .
H15 H 0.3615 0.4379 0.5484 0.061 Uiso 1 1 calc R . .
C16 C 0.4202(19) 1.0466(11) 0.7101(8) 0.070(4) Uani 1 1 d . . .
H16A H 0.5074 1.0859 0.6994 0.105 Uiso 1 1 calc R . .
H16B H 0.4304 1.0594 0.7563 0.105 Uiso 1 1 calc R . .
H16C H 0.3168 1.0764 0.6824 0.105 Uiso 1 1 calc R . .
C17 C 0.6287(15) 0.8593(13) 0.7489(7) 0.064(3) Uani 1 1 d . . .
H17A H 0.6551 0.7810 0.7403 0.095 Uiso 1 1 calc R . .
H17B H 0.6308 0.8661 0.7947 0.095 Uiso 1 1 calc R . .
H17C H 0.7077 0.9115 0.7409 0.095 Uiso 1 1 calc R . .


_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 Cl1 2.302(3) . ?
Pt1 Cl2 2.313(4) . ?
Pt1 S1 2.203(3) . ?
Pt1 N1 2.063(9) . ?
I1 C14 2.097(13) . ?
S1 O1 1.443(9) . ?
S1 C16 1.782(13) . ?
S1 C17 1.770(13) . ?
O2 C7 1.205(14) . ?
O3 C9 1.191(13) . ?
N1 C1 1.431(14) . ?
N1 C8 1.306(14) . ?
N2 C7 1.387(14) . ?
N2 C8 1.385(13) . ?
N2 C11 1.420(16) . ?
C1 C2 1.371(17) . ?
C1 C6 1.395(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.34(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(17) . ?
C6 C7 1.474(17) . ?
C8 C9 1.492(16) . ?
C9 C10 1.482(16) . ?
C10 C11 1.363(16) . ?
C10 C15 1.387(17) . ?
C11 C12 1.391(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(19) . ?
C14 C15 1.373(17) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
Cl1 Pt1 Cl2 90.96(12) . . ?
S1 Pt1 Cl1 91.04(11) . . ?
S1 Pt1 Cl2 177.91(11) . . ?
N1 Pt1 Cl1 177.7(3) . . ?
N1 Pt1 Cl2 87.8(3) . . ?
N1 Pt1 S1 90.2(3) . . ?
O1 S1 Pt1 114.3(4) . . ?
O1 S1 C16 109.7(6) . . ?
O1 S1 C17 108.1(6) . . ?
C16 S1 Pt1 107.6(5) . . ?
C17 S1 Pt1 114.4(5) . . ?
C17 S1 C16 102.0(7) . . ?
C1 N1 Pt1 121.6(8) . . ?
C8 N1 Pt1 121.1(7) . . ?
C8 N1 C1 117.2(10) . . ?
C7 N2 C11 127.6(9) . . ?
C8 N2 C7 123.9(10) . . ?
C8 N2 C11 108.5(9) . . ?
C2 C1 N1 118.9(10) . . ?
C2 C1 C6 120.2(11) . . ?
C6 C1 N1 120.9(11) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(12) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(14) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(13) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 121.1(10) . . ?
C5 C6 C1 119.6(12) . . ?
C5 C6 C7 119.4(11) . . ?
O2 C7 N2 121.6(11) . . ?
O2 C7 C6 125.5(11) . . ?
N2 C7 C6 113.0(9) . . ?
N1 C8 N2 124.0(10) . . ?
N1 C8 C9 127.3(10) . . ?
N2 C8 C9 108.7(9) . . ?
O3 C9 C8 127.2(11) . . ?
O3 C9 C10 129.3(11) . . ?
C10 C9 C8 103.4(9) . . ?
C11 C10 C9 108.9(11) . . ?
C11 C10 C15 121.7(11) . . ?
C15 C10 C9 129.3(11) . . ?
C10 C11 N2 110.3(10) . . ?
C10 C11 C12 121.6(12) . . ?
C12 C11 N2 128.1(11) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.5(12) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.1(12) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 I1 119.3(10) . . ?
C15 C14 I1 120.1(11) . . ?
C15 C14 C13 120.4(13) . . ?
C10 C15 H15 121.1 . . ?
C14 C15 C10 117.7(12) . . ?
C14 C15 H15 121.1 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Pt1 N1 C1 C2 -3.4(14) . . . . ?
Pt1 N1 C1 C6 177.6(8) . . . . ?
Pt1 N1 C8 N2 -174.8(8) . . . . ?
Pt1 N1 C8 C9 7.3(15) . . . . ?
I1 C14 C15 C10 176.9(8) . . . . ?
Cl1 Pt1 S1 O1 158.1(4) . . . . ?
Cl1 Pt1 S1 C16 -79.8(5) . . . . ?
Cl1 Pt1 S1 C17 32.7(6) . . . . ?
Cl1 Pt1 N1 C1 25(7) . . . . ?
Cl1 Pt1 N1 C8 -158(6) . . . . ?
Cl2 Pt1 S1 O1 -38(4) . . . . ?
Cl2 Pt1 S1 C16 84(4) . . . . ?
Cl2 Pt1 S1 C17 -164(4) . . . . ?
Cl2 Pt1 N1 C1 81.9(8) . . . . ?
Cl2 Pt1 N1 C8 -102.0(8) . . . . ?
S1 Pt1 N1 C1 -97.6(8) . . . . ?
S1 Pt1 N1 C8 78.6(8) . . . . ?
O3 C9 C10 C11 177.8(12) . . . . ?
O3 C9 C10 C15 -6(2) . . . . ?
N1 Pt1 S1 O1 -23.8(5) . . . . ?
N1 Pt1 S1 C16 98.2(6) . . . . ?
N1 Pt1 S1 C17 -149.2(6) . . . . ?
N1 C1 C2 C3 -176.0(11) . . . . ?
N1 C1 C6 C5 176.3(11) . . . . ?
N1 C1 C6 C7 -3.1(16) . . . . ?
N1 C8 C9 O3 3(2) . . . . ?
N1 C8 C9 C10 -179.2(11) . . . . ?
N2 C8 C9 O3 -175.3(11) . . . . ?
N2 C8 C9 C10 2.6(11) . . . . ?
N2 C11 C12 C13 179.9(11) . . . . ?
C1 N1 C8 N2 1.6(15) . . . . ?
C1 N1 C8 C9 -176.3(10) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C6 C7 O2 -179.4(12) . . . . ?
C1 C6 C7 N2 1.9(15) . . . . ?
C2 C1 C6 C5 -2.7(17) . . . . ?
C2 C1 C6 C7 177.9(11) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C7 -179.1(12) . . . . ?
C5 C6 C7 O2 1.2(19) . . . . ?
C5 C6 C7 N2 -177.5(11) . . . . ?
C6 C1 C2 C3 3.0(18) . . . . ?
C7 N2 C8 N1 -2.8(16) . . . . ?
C7 N2 C8 C9 175.4(9) . . . . ?
C7 N2 C11 C10 -175.4(10) . . . . ?
C7 N2 C11 C12 3.3(18) . . . . ?
C8 N1 C1 C2 -179.7(11) . . . . ?
C8 N1 C1 C6 1.3(15) . . . . ?
C8 N2 C7 O2 -177.8(11) . . . . ?
C8 N2 C7 C6 0.9(14) . . . . ?
C8 N2 C11 C10 4.2(12) . . . . ?
C8 N2 C11 C12 -177.2(11) . . . . ?
C8 C9 C10 C11 -0.1(12) . . . . ?
C8 C9 C10 C15 176.5(11) . . . . ?
C9 C10 C11 N2 -2.4(12) . . . . ?
C9 C10 C11 C12 178.8(10) . . . . ?
C9 C10 C15 C14 -178.0(11) . . . . ?
C10 C11 C12 C13 -1.6(17) . . . . ?
C11 N2 C7 O2 1.7(18) . . . . ?
C11 N2 C7 C6 -179.6(10) . . . . ?
C11 N2 C8 N1 177.6(10) . . . . ?
C11 N2 C8 C9 -4.1(11) . . . . ?
C11 C10 C15 C14 -1.9(17) . . . . ?
C11 C12 C13 C14 1.2(19) . . . . ?
C12 C13 C14 I1 -176.6(10) . . . . ?
C12 C13 C14 C15 -1.2(19) . . . . ?
C13 C14 C15 C10 1.5(17) . . . . ?
C15 C10 C11 N2 -179.3(10) . . . . ?
C15 C10 C11 C12 2.0(17) . . . . ?

####################################################################### 
# 
# 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_tmx201606304_0m
_database_code_depnum_ccdc_archive 'CCDC 1819743'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H13 Br Cl2 N2 O3 Pt S, C H4 O'
_chemical_formula_sum            'C18 H17 Br Cl2 N2 O4 Pt S'
_chemical_formula_weight         703.30
_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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.8724(5)
_cell_length_b                   7.9160(2)
_cell_length_c                   23.4616(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9840(10)
_cell_angle_gamma                90.00
_cell_volume                     4240.26(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.72
_exptl_absorpt_coefficient_mu    8.881
_exptl_absorpt_correction_T_max  0.2696
_exptl_absorpt_correction_T_min  0.1694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16907
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3465
_reflns_number_total             4325
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+17.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.98432(3) 0.90042(11) 0.16113(4) 0.0634(2) Uani 1 1 d . . .
C1 C 0.8115(3) 0.7547(7) 0.1237(3) 0.0372(14) Uani 1 1 d . . .
C2 C 0.8646(3) 0.8310(8) 0.1501(3) 0.0404(15) Uani 1 1 d . . .
H2 H 0.8696 0.9014 0.1830 0.048 Uiso 1 1 calc R . .
C3 C 0.9100(3) 0.8000(8) 0.1265(3) 0.0429(16) Uani 1 1 d . . .
C4 C 0.9031(3) 0.6959(9) 0.0776(3) 0.0487(18) Uani 1 1 d . . .
H4 H 0.9346 0.6769 0.0627 0.058 Uiso 1 1 calc R . .
C5 C 0.8495(3) 0.6194(8) 0.0502(3) 0.0407(15) Uani 1 1 d . . .
H5 H 0.8445 0.5494 0.0173 0.049 Uiso 1 1 calc R . .
C6 C 0.8040(3) 0.6518(8) 0.0741(3) 0.0372(14) Uani 1 1 d . . .
C7 C 0.7145(3) 0.6504(8) 0.0922(3) 0.0345(13) Uani 1 1 d . . .
C8 C 0.7557(3) 0.7624(8) 0.1382(3) 0.0390(14) Uani 1 1 d . . .
C9 C 0.7201(3) 0.4852(8) 0.0063(3) 0.0393(15) Uani 1 1 d . . .
C10 C 0.6607(3) 0.4360(8) 0.0030(3) 0.0410(15) Uani 1 1 d . . .
C11 C 0.6329(3) 0.4962(8) 0.0438(3) 0.0355(14) Uani 1 1 d . . .
C12 C 0.5767(3) 0.4371(8) 0.0406(3) 0.0438(16) Uani 1 1 d . . .
H12 H 0.5583 0.4744 0.0682 0.053 Uiso 1 1 calc R . .
C13 C 0.5490(3) 0.3257(9) -0.0024(3) 0.0528(18) Uani 1 1 d . . .
H13 H 0.5119 0.2862 -0.0039 0.063 Uiso 1 1 calc R . .
C14 C 0.5758(4) 0.2705(9) -0.0443(3) 0.055(2) Uani 1 1 d . . .
H14 H 0.5559 0.1975 -0.0745 0.066 Uiso 1 1 calc R . .
C15 C 0.6309(3) 0.3226(9) -0.0413(3) 0.0464(17) Uani 1 1 d . . .
H15 H 0.6489 0.2825 -0.0689 0.056 Uiso 1 1 calc R . .
C16 C 0.5854(4) 0.8047(11) 0.2684(3) 0.062(2) Uani 1 1 d . . .
H16A H 0.5683 0.8797 0.2908 0.093 Uiso 1 1 calc R . .
H16B H 0.6268 0.7960 0.2876 0.093 Uiso 1 1 calc R . .
H16C H 0.5678 0.6950 0.2665 0.093 Uiso 1 1 calc R . .
C17 C 0.6094(4) 1.0818(9) 0.2101(4) 0.062(2) Uani 1 1 d . . .
H17A H 0.6061 1.1400 0.1734 0.094 Uiso 1 1 calc R . .
H17B H 0.6500 1.0637 0.2309 0.094 Uiso 1 1 calc R . .
H17C H 0.5917 1.1485 0.2344 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.59414(10) 0.9464(2) 0.07076(8) 0.0645(6) Uani 1 1 d . . .
Cl2 Cl 0.63942(9) 0.5132(2) 0.20622(8) 0.0558(5) Uani 1 1 d . . .
N1 N 0.7453(2) 0.5899(6) 0.0550(2) 0.0334(11) Uani 1 1 d . . .
N2 N 0.6612(2) 0.6121(6) 0.0878(2) 0.0356(11) Uani 1 1 d . . .
O1 O 0.7434(2) 0.8340(7) 0.1782(2) 0.0583(14) Uani 1 1 d . . .
O2 O 0.7481(2) 0.4462(6) -0.0278(2) 0.0548(13) Uani 1 1 d . . .
O3 O 0.51065(19) 0.9165(6) 0.1690(2) 0.0541(13) Uani 1 1 d . . .
Pt1 Pt 0.617597(10) 0.73663(3) 0.141152(10) 0.03403(9) Uani 1 1 d . . .
S1 S 0.57323(7) 0.8855(2) 0.19474(7) 0.0393(4) Uani 1 1 d . . .
O4 O 0.7664(3) 0.4084(9) 0.1855(3) 0.0863(19) Uani 1 1 d . . .
H4A H 0.7427 0.4383 0.2027 0.129 Uiso 1 1 calc R . .
C19 C 0.7502(5) 0.2519(11) 0.1593(5) 0.097(4) Uani 1 1 d . . .
H19A H 0.7702 0.2318 0.1299 0.145 Uiso 1 1 calc R . .
H19B H 0.7087 0.2499 0.1407 0.145 Uiso 1 1 calc R . .
H19C H 0.7606 0.1655 0.1893 0.145 Uiso 1 1 calc R . .


_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
Br1 C3 1.897(7) . ?
C1 C2 1.377(9) . ?
C1 C6 1.389(8) . ?
C1 C8 1.471(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(9) . ?
C3 C4 1.383(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 N1 1.429(8) . ?
C7 C8 1.516(9) . ?
C7 N1 1.381(7) . ?
C7 N2 1.283(7) . ?
C8 O1 1.202(7) . ?
C9 C10 1.450(9) . ?
C9 N1 1.398(7) . ?
C9 O2 1.222(7) . ?
C10 C11 1.398(8) . ?
C10 C15 1.400(9) . ?
C11 C12 1.403(9) . ?
C11 N2 1.399(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(10) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 S1 1.786(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 S1 1.763(7) . ?
Cl1 Pt1 2.2932(18) . ?
Cl2 Pt1 2.2949(17) . ?
N2 Pt1 2.092(5) . ?
O3 S1 1.459(5) . ?
Pt1 S1 2.2066(15) . ?
O4 H4A 0.8200 . ?
O4 C19 1.386(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 C6 120.7(6) . . ?
C2 C1 C8 130.9(6) . . ?
C6 C1 C8 108.4(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 Br1 120.0(5) . . ?
C2 C3 C4 121.6(6) . . ?
C4 C3 Br1 118.4(5) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 H5 121.4 . . ?
C1 C6 N1 109.8(5) . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 N1 128.6(6) . . ?
N1 C7 C8 107.3(5) . . ?
N2 C7 C8 128.1(5) . . ?
N2 C7 N1 124.5(5) . . ?
C1 C8 C7 104.8(5) . . ?
O1 C8 C1 130.1(6) . . ?
O1 C8 C7 125.1(6) . . ?
N1 C9 C10 112.6(5) . . ?
O2 C9 C10 127.5(6) . . ?
O2 C9 N1 119.9(6) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 C15 119.1(6) . . ?
C15 C10 C9 119.3(6) . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 N2 120.5(6) . . ?
N2 C11 C12 120.2(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
C7 N1 C6 109.8(5) . . ?
C7 N1 C9 122.7(5) . . ?
C9 N1 C6 127.5(5) . . ?
C7 N2 C11 117.8(5) . . ?
C7 N2 Pt1 119.7(4) . . ?
C11 N2 Pt1 122.3(4) . . ?
Cl1 Pt1 Cl2 175.97(7) . . ?
N2 Pt1 Cl1 88.29(14) . . ?
N2 Pt1 Cl2 88.77(14) . . ?
N2 Pt1 S1 175.83(14) . . ?
S1 Pt1 Cl1 88.09(6) . . ?
S1 Pt1 Cl2 94.94(6) . . ?
C16 S1 Pt1 113.0(3) . . ?
C17 S1 C16 100.7(4) . . ?
C17 S1 Pt1 107.4(3) . . ?
O3 S1 C16 108.6(3) . . ?
O3 S1 C17 108.5(3) . . ?
O3 S1 Pt1 117.3(2) . . ?
C19 O4 H4A 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Br1 C3 C4 C5 -179.8(5) . . . . ?
C1 C2 C3 Br1 -179.7(5) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C1 C6 N1 C7 -0.6(7) . . . . ?
C1 C6 N1 C9 178.9(6) . . . . ?
C2 C1 C6 C5 1.4(10) . . . . ?
C2 C1 C6 N1 -179.4(6) . . . . ?
C2 C1 C8 C7 179.9(7) . . . . ?
C2 C1 C8 O1 -2.4(12) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 N1 -179.8(6) . . . . ?
C5 C6 N1 C7 178.6(6) . . . . ?
C5 C6 N1 C9 -2.0(10) . . . . ?
C6 C1 C2 C3 -1.0(10) . . . . ?
C6 C1 C8 C7 0.8(7) . . . . ?
C6 C1 C8 O1 178.4(7) . . . . ?
C7 N2 Pt1 Cl1 85.3(5) . . . . ?
C7 N2 Pt1 Cl2 -97.5(5) . . . . ?
C7 N2 Pt1 S1 55(2) . . . . ?
C8 C1 C2 C3 179.9(6) . . . . ?
C8 C1 C6 C5 -179.4(6) . . . . ?
C8 C1 C6 N1 -0.2(7) . . . . ?
C8 C7 N1 C6 1.0(6) . . . . ?
C8 C7 N1 C9 -178.4(5) . . . . ?
C8 C7 N2 C11 -175.6(6) . . . . ?
C8 C7 N2 Pt1 9.2(9) . . . . ?
C9 C10 C11 C12 -176.4(6) . . . . ?
C9 C10 C11 N2 2.7(9) . . . . ?
C9 C10 C15 C14 178.0(6) . . . . ?
C10 C9 N1 C6 175.3(5) . . . . ?
C10 C9 N1 C7 -5.4(8) . . . . ?
C10 C11 C12 C13 -1.6(10) . . . . ?
C10 C11 N2 C7 -5.2(8) . . . . ?
C10 C11 N2 Pt1 169.8(4) . . . . ?
C11 C10 C15 C14 -0.5(10) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C11 N2 Pt1 Cl1 -89.7(4) . . . . ?
C11 N2 Pt1 Cl2 87.6(4) . . . . ?
C11 N2 Pt1 S1 -119.5(19) . . . . ?
C12 C11 N2 C7 173.8(6) . . . . ?
C12 C11 N2 Pt1 -11.2(8) . . . . ?
C12 C13 C14 C15 2.4(11) . . . . ?
C13 C14 C15 C10 -1.7(11) . . . . ?
C15 C10 C11 C12 2.2(9) . . . . ?
C15 C10 C11 N2 -178.8(6) . . . . ?
Cl1 Pt1 S1 C16 -170.0(3) . . . . ?
Cl1 Pt1 S1 C17 -59.8(3) . . . . ?
Cl1 Pt1 S1 O3 62.5(3) . . . . ?
Cl2 Pt1 S1 C16 12.6(3) . . . . ?
Cl2 Pt1 S1 C17 122.8(3) . . . . ?
Cl2 Pt1 S1 O3 -114.8(3) . . . . ?
N1 C7 C8 C1 -1.1(6) . . . . ?
N1 C7 C8 O1 -178.9(6) . . . . ?
N1 C7 N2 C11 2.5(9) . . . . ?
N1 C7 N2 Pt1 -172.7(4) . . . . ?
N1 C9 C10 C11 2.5(8) . . . . ?
N1 C9 C10 C15 -176.0(6) . . . . ?
N2 C7 C8 C1 177.2(6) . . . . ?
N2 C7 C8 O1 -0.6(11) . . . . ?
N2 C7 N1 C6 -177.4(6) . . . . ?
N2 C7 N1 C9 3.2(9) . . . . ?
N2 C11 C12 C13 179.4(6) . . . . ?
N2 Pt1 S1 C16 -140(2) . . . . ?
N2 Pt1 S1 C17 -30(2) . . . . ?
N2 Pt1 S1 O3 92(2) . . . . ?
O2 C9 C10 C11 -177.2(6) . . . . ?
O2 C9 C10 C15 4.3(10) . . . . ?
O2 C9 N1 C6 -5.1(9) . . . . ?
O2 C9 N1 C7 174.3(6) . . . . ?

