# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_32
_database_code_depnum_ccdc_archive 'CCDC 1457725'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-22
_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         'C11 H12 Cl N O2 Pt S'
_chemical_formula_sum            'C11 H12 Cl N O2 Pt S'
_chemical_formula_weight         452.82
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Br1 Ni1'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   7.4733(2)
_cell_length_b                   17.1260(6)
_cell_length_c                   9.9156(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1269.06(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9960
_cell_measurement_theta_min      3.5970
_exptl_absorpt_coefficient_mu    11.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ' brown'
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.6209
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   47.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   19.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   53.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610  -99.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   17.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00   78.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       18.8610   77.0000  150.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0001851000
_diffrn_orient_matrix_UB_12      0.0201055000
_diffrn_orient_matrix_UB_13      -0.0625119000
_diffrn_orient_matrix_UB_21      0.0032696000
_diffrn_orient_matrix_UB_22      0.0361833000
_diffrn_orient_matrix_UB_23      0.0347161000
_diffrn_orient_matrix_UB_31      0.0948865000
_diffrn_orient_matrix_UB_32      -0.0013200000
_diffrn_orient_matrix_UB_33      -0.0010167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1614
_reflns_number_total             1888
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.884
_refine_diff_density_min         -3.699
_refine_diff_density_rms         0.564
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.078
_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)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1534
_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 0.46996(8) 0.22683(3) 0.03784(13) 0.0306(2) Uani 1 1 d . . .
Cl1 Cl 0.4235(8) 0.2638(3) 0.2569(6) 0.0430(11) Uani 1 1 d . . .
S1 S 0.4645(6) 0.1039(3) 0.0996(6) 0.0391(11) Uani 1 1 d . . .
O1 O 0.479(2) 0.0407(9) 0.0013(19) 0.077(7) Uani 1 1 d . . .
O2 O 0.4702(17) 0.3443(8) -0.0168(16) 0.041(3) Uani 1 1 d U . .
N1 N 0.5208(18) 0.2164(10) -0.1582(19) 0.027(4) Uani 1 1 d . . .
C1 C 0.552(3) 0.1495(13) -0.231(3) 0.051(6) Uani 1 1 d . . .
H1 H 0.5377 0.1014 -0.1885 0.061 Uiso 1 1 calc R . .
C2 C 0.604(3) 0.1517(13) -0.366(2) 0.052(5) Uani 1 1 d U . .
H2 H 0.6234 0.1053 -0.4126 0.063 Uiso 1 1 calc R . .
C3 C 0.625(3) 0.2221(10) -0.431(2) 0.046(7) Uani 1 1 d . . .
H3 H 0.6618 0.2237 -0.5204 0.055 Uiso 1 1 calc R . .
C4 C 0.592(3) 0.2906(11) -0.361(2) 0.039(4) Uani 1 1 d U . .
C5 C 0.603(3) 0.3660(13) -0.415(3) 0.060(6) Uani 1 1 d . . .
H5 H 0.6299 0.3721 -0.5057 0.072 Uiso 1 1 calc R . .
C6 C 0.575(3) 0.4299(17) -0.339(3) 0.068(7) Uani 1 1 d U . .
H6 H 0.5872 0.4788 -0.3783 0.082 Uiso 1 1 calc R . .
C7 C 0.529(3) 0.4251(15) -0.201(3) 0.049(6) Uani 1 1 d . . .
H7 H 0.5103 0.4698 -0.1495 0.059 Uiso 1 1 calc R . .
C8 C 0.513(2) 0.3459(14) -0.141(2) 0.039(5) Uani 1 1 d . . .
C9 C 0.545(2) 0.2857(12) -0.223(2) 0.026(4) Uani 1 1 d . . .
C10 C 0.267(3) 0.0853(12) 0.189(2) 0.061(6) Uani 1 1 d . . .
H10A H 0.2574 0.1215 0.2626 0.092 Uiso 1 1 calc R . .
H10B H 0.2700 0.0330 0.2236 0.092 Uiso 1 1 calc R . .
H10C H 0.1664 0.0913 0.1301 0.092 Uiso 1 1 calc R . .
C11 C 0.627(3) 0.0867(13) 0.224(3) 0.067(7) Uani 1 1 d U . .
H11A H 0.7410 0.1054 0.1929 0.100 Uiso 1 1 calc R . .
H11B H 0.6348 0.0316 0.2413 0.100 Uiso 1 1 calc R . .
H11C H 0.5945 0.1135 0.3052 0.100 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 2.289(6) . ?
Pt1 S1 2.193(5) . ?
Pt1 O2 2.084(14) . ?
Pt1 N1 1.988(19) . ?
S1 O1 1.460(18) . ?
S1 C10 1.75(2) . ?
S1 C11 1.76(2) . ?
O2 C8 1.27(3) . ?
N1 C1 1.37(3) . ?
N1 C9 1.36(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.40(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.38(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(3) . ?
C4 C5 1.40(3) . ?
C4 C9 1.42(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.34(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.41(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.49(3) . ?
C8 C9 1.34(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
S1 Pt1 Cl1 89.9(2) . . ?
O2 Pt1 Cl1 88.8(4) . . ?
O2 Pt1 S1 178.5(4) . . ?
N1 Pt1 Cl1 169.0(5) . . ?
N1 Pt1 S1 100.9(5) . . ?
N1 Pt1 O2 80.4(6) . . ?
O1 S1 Pt1 121.6(7) . . ?
O1 S1 C10 105.5(10) . . ?
O1 S1 C11 106.9(11) . . ?
C10 S1 Pt1 109.4(7) . . ?
C10 S1 C11 101.3(13) . . ?
C11 S1 Pt1 110.1(8) . . ?
C8 O2 Pt1 105.8(14) . . ?
C1 N1 Pt1 128.3(15) . . ?
C9 N1 Pt1 114.0(14) . . ?
C9 N1 C1 117(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 122(2) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(19) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 125(2) . . ?
C3 C4 C9 118.5(18) . . ?
C5 C4 C9 116(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117(2) . . ?
C8 C7 H7 121.3 . . ?
O2 C8 C7 115(2) . . ?
O2 C8 C9 128(2) . . ?
C9 C8 C7 116.5(19) . . ?
N1 C9 C4 122.7(19) . . ?
C8 C9 N1 111(2) . . ?
C8 C9 C4 126(2) . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 O2 C8 C7 -177.4(13) . . . . ?
Pt1 O2 C8 C9 2(2) . . . . ?
Pt1 N1 C1 C2 -173.4(17) . . . . ?
Pt1 N1 C9 C4 176.5(14) . . . . ?
Pt1 N1 C9 C8 -5.6(19) . . . . ?
Cl1 Pt1 S1 O1 177.1(9) . . . . ?
Cl1 Pt1 S1 C10 53.7(9) . . . . ?
Cl1 Pt1 S1 C11 -56.9(10) . . . . ?
Cl1 Pt1 O2 C8 173.6(12) . . . . ?
Cl1 Pt1 N1 C1 165.4(19) . . . . ?
Cl1 Pt1 N1 C9 -7(3) . . . . ?
S1 Pt1 O2 C8 -153(15) . . . . ?
S1 Pt1 N1 C1 -2.7(17) . . . . ?
S1 Pt1 N1 C9 -175.4(11) . . . . ?
O2 Pt1 S1 O1 144(15) . . . . ?
O2 Pt1 S1 C10 21(15) . . . . ?
O2 Pt1 S1 C11 -90(15) . . . . ?
O2 Pt1 N1 C1 178.1(17) . . . . ?
O2 Pt1 N1 C9 5.4(11) . . . . ?
O2 C8 C9 N1 2(3) . . . . ?
O2 C8 C9 C4 179.9(19) . . . . ?
N1 Pt1 S1 O1 -5.2(10) . . . . ?
N1 Pt1 S1 C10 -128.6(10) . . . . ?
N1 Pt1 S1 C11 120.9(11) . . . . ?
N1 Pt1 O2 C8 -3.9(11) . . . . ?
N1 C1 C2 C3 0(4) . . . . ?
C1 N1 C9 C4 3(3) . . . . ?
C1 N1 C9 C8 -179.2(16) . . . . ?
C1 C2 C3 C4 -1(4) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C2 C3 C4 C9 3(3) . . . . ?
C3 C4 C5 C6 -177(2) . . . . ?
C3 C4 C9 N1 -4(3) . . . . ?
C3 C4 C9 C8 178.4(18) . . . . ?
C4 C5 C6 C7 -2(4) . . . . ?
C5 C4 C9 N1 176.8(17) . . . . ?
C5 C4 C9 C8 -1(3) . . . . ?
C5 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 O2 -179.6(19) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 N1 -178.2(15) . . . . ?
C7 C8 C9 C4 0(3) . . . . ?
C9 N1 C1 C2 -1(3) . . . . ?
C9 C4 C5 C6 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_description       'block crystals'
####################################################################### 
# 
# 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_116
_database_code_depnum_ccdc_archive 'CCDC 1457727'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '2(C11 H10 Cl I2 N O2 Pt S)'
_chemical_formula_sum            'C22 H20 Cl2 I4 N2 O4 Pt2 S2'
_chemical_formula_weight         1409.23
_chemical_oxdiff_formula         'C1 H1 O1 N1 Ag1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   12.2175(4)
_cell_length_b                   11.5867(4)
_cell_length_c                   45.0661(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6379.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3280
_cell_measurement_theta_min      3.5490
_exptl_absorpt_coefficient_mu    12.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.9342
_exptl_crystal_colour            brown
_exptl_crystal_description       plate
_exptl_crystal_F_000             5025.1365
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            17159
_diffrn_reflns_theta_full        26.3717
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   28.00   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -18.6266   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   77.50   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -       18.7048   57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   69.50   0.7500    8.1600
omega____ theta____ kappa____ phi______ frames
    -       18.7048  178.0000 -180.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0392786000
_diffrn_orient_matrix_UB_12      -0.0253898000
_diffrn_orient_matrix_UB_13      -0.0095713000
_diffrn_orient_matrix_UB_21      0.0080454000
_diffrn_orient_matrix_UB_22      -0.0454196000
_diffrn_orient_matrix_UB_23      0.0103435000
_diffrn_orient_matrix_UB_31      -0.0419592000
_diffrn_orient_matrix_UB_32      -0.0322789000
_diffrn_orient_matrix_UB_33      -0.0070383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              56
_reflns_limit_l_min              0
_reflns_number_gt                5522
_reflns_number_total             6506
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.1551
_refine_diff_density_min         -1.9454
_refine_diff_density_rms         0.3413
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.7380
_refine_ls_goodness_of_fit_ref   1.0610
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+65.0084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0998
_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.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C8(H8), C1(H1), C3(H3), C14(H14), C16(H16), C15(H15), C2(H2)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C11(H11a,H11b,H11c), C12(H12a,H12b,
 H12c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.42503(3) 0.81380(3) 0.360361(9) 0.02866(11) Uani 1.000000 .
Pt2 Pt 0.85309(3) 0.53157(3) 0.305512(9) 0.03098(11) Uani 1.000000 .
I3 I 0.74582(6) 0.38156(7) 0.410419(16) 0.0482(2) Uani 1.000000 .
I2 I 0.55759(7) 0.65466(7) 0.462817(19) 0.0509(2) Uani 1.000000 .
I1 I 0.27644(7) 1.04879(7) 0.503292(18) 0.0554(2) Uani 1.000000 .
I4 I 1.03829(8) 0.77612(8) 0.44454(2) 0.0588(2) Uani 1.000000 .
S1 S 0.4988(2) 0.6639(2) 0.33774(6) 0.0323(5) Uani 1.000000 .
Cl2 Cl 0.7196(2) 0.4105(2) 0.28726(6) 0.0448(7) Uani 1.000000 .
Cl1 Cl 0.3625(2) 0.8847(3) 0.31554(6) 0.0472(7) Uani 1.000000 .
O6 O 0.8165(6) 0.4752(6) 0.34666(15) 0.0362(16) Uani 1.000000 .
O0aa O 0.4786(5) 0.7592(6) 0.39993(15) 0.0352(16) Uani 1.000000 .
N1 N 0.3477(6) 0.9332(7) 0.38602(18) 0.0296(18) Uani 1.000000 .
C20 C 0.8510(8) 0.5147(8) 0.3974(2) 0.033(2) Uani 1.000000 .
C9 C 0.3409(8) 0.9518(9) 0.4678(2) 0.035(2) Uani 1.000000 .
O2 O 0.9868(7) 0.6644(7) 0.25589(18) 0.061(2) Uani 1.000000 .
C22 C 0.9721(8) 0.6728(9) 0.4107(2) 0.037(2) Uani 1.000000 .
C4 C 0.3165(8) 0.9788(9) 0.4382(2) 0.036(2) Uani 1.000000 .
C5 C 0.3668(8) 0.9126(8) 0.4155(2) 0.027(2) Uani 1.000000 .
C17 C 0.9923(8) 0.6947(8) 0.3804(2) 0.034(2) Uani 1.000000 .
C18 C 0.9382(8) 0.6224(8) 0.3591(2) 0.028(2) Uani 1.000000 .
C19 C 0.8661(8) 0.5345(8) 0.3676(2) 0.031(2) Uani 1.000000 .
O1 O 0.4201(6) 0.5822(6) 0.32516(18) 0.046(2) Uani 1.000000 .
C6 C 0.4381(8) 0.8195(8) 0.4227(2) 0.030(2) Uani 1.000000 .
N2 N 0.9526(7) 0.6385(7) 0.32893(19) 0.0337(19) Uani 1.000000 .
C21 C 0.9029(9) 0.5849(10) 0.4188(2) 0.041(3) Uani 1.000000 .
H21 H 0.8899(9) 0.5712(10) 0.4389(2) 0.049(3) Uiso 1.000000 R
C8 C 0.4097(10) 0.8617(10) 0.4748(2) 0.045(3) Uani 1.000000 .
H8 H 0.4250(10) 0.8449(10) 0.4945(2) 0.054(3) Uiso 1.000000 R
C1 C 0.2806(9) 1.0168(9) 0.3782(2) 0.041(3) Uani 1.000000 .
H1 H 0.2686(9) 1.0310(9) 0.3582(2) 0.049(3) Uiso 1.000000 R
C7 C 0.4570(8) 0.7948(8) 0.4520(2) 0.032(2) Uani 1.000000 .
C3 C 0.2456(9) 1.0675(9) 0.4284(2) 0.042(3) Uani 1.000000 .
H3 H 0.2112(9) 1.1148(9) 0.4422(2) 0.050(3) Uiso 1.000000 R
C14 C 1.0202(9) 0.7194(10) 0.3192(3) 0.047(3) Uani 1.000000 .
H14 H 1.0308(9) 0.7287(10) 0.2989(3) 0.056(3) Uiso 1.000000 R
C16 C 1.0625(10) 0.7800(10) 0.3693(3) 0.051(3) Uani 1.000000 .
H16 H 1.0996(10) 0.8286(10) 0.3823(3) 0.061(4) Uiso 1.000000 R
C10 C 0.5808(9) 0.5883(10) 0.3633(3) 0.051(3) Uani 1.000000 .
H10a H 0.634(4) 0.640(2) 0.3717(14) 0.077(5) Uiso 1.000000 GR
H10b H 0.5355(13) 0.558(6) 0.3789(10) 0.077(5) Uiso 1.000000 GR
H10c H 0.618(5) 0.526(5) 0.3534(5) 0.077(5) Uiso 1.000000 GR
C13 C 0.9344(11) 0.4528(10) 0.2402(3) 0.056(4) Uani 1.000000 .
H13a H 0.999(4) 0.421(4) 0.2489(12) 0.084(5) Uiso 1.000000 GR
H13b H 0.876(3) 0.397(3) 0.2415(16) 0.084(5) Uiso 1.000000 GR
H13c H 0.948(7) 0.4711(16) 0.2198(5) 0.084(5) Uiso 1.000000 GR
C11 C 0.5945(10) 0.7063(11) 0.3110(3) 0.051(3) Uani 1.000000 .
H11a H 0.5583(15) 0.749(6) 0.2956(10) 0.077(5) Uiso 1.000000 GR
H11b H 0.650(4) 0.754(6) 0.3201(5) 0.077(5) Uiso 1.000000 GR
H11c H 0.628(5) 0.6392(11) 0.3025(13) 0.077(5) Uiso 1.000000 GR
C12 C 0.7806(10) 0.6303(12) 0.2395(3) 0.059(3) Uani 1.000000 .
H12a H 0.724(3) 0.573(3) 0.2404(16) 0.088(5) Uiso 1.000000 GR
H12b H 0.755(4) 0.701(4) 0.2481(12) 0.088(5) Uiso 1.000000 GR
H12c H 0.801(2) 0.643(7) 0.2192(5) 0.088(5) Uiso 1.000000 GR
C15 C 1.0767(10) 0.7922(10) 0.3395(3) 0.056(3) Uani 1.000000 .
H15 H 1.1238(10) 0.8488(10) 0.3323(3) 0.067(4) Uiso 1.000000 R
C2 C 0.2274(10) 1.0844(10) 0.3991(3) 0.048(3) Uani 1.000000 .
H2 H 0.1789(10) 1.1415(10) 0.3930(3) 0.057(4) Uiso 1.000000 R
S2 S 0.8966(2) 0.5805(2) 0.25968(6) 0.0408(6) Uani 1.000000 .


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 S1 2.207(2) . ?
Pt1 Cl1 2.311(3) . ?
Pt1 O0aa 2.002(7) . ?
Pt1 N1 2.036(8) . ?
Pt2 Cl2 2.304(3) . ?
Pt2 O6 2.016(7) . ?
Pt2 N2 2.031(8) . ?
Pt2 S2 2.207(3) . ?
I3 C20 2.092(9) . ?
I2 C7 2.095(9) . ?
I1 C9 2.108(10) . ?
I4 C22 2.102(10) . ?
S1 O1 1.464(7) . ?
S1 C10 1.761(11) . ?
S1 C11 1.751(11) . ?
O6 C19 1.316(11) . ?
O0aa C6 1.335(11) . ?
N1 C5 1.368(12) . ?
N1 C1 1.317(12) . ?
C20 C19 1.372(14) . ?
C20 C21 1.413(15) . ?
C9 C4 1.400(14) . ?
C9 C8 1.376(15) . ?
O2 S2 1.478(8) . ?
C22 C17 1.409(14) . ?
C22 C21 1.374(15) . ?
C4 C5 1.421(14) . ?
C4 C3 1.416(14) . ?
C5 C6 1.424(13) . ?
C17 C18 1.436(14) . ?
C17 C16 1.403(15) . ?
C18 C19 1.401(13) . ?
C18 N2 1.383(12) . ?
C6 C7 1.371(14) . ?
N2 C14 1.324(13) . ?
C21 H21 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.412(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.352(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.424(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.360(18) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C13 S2 1.781(11) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C12 S2 1.780(12) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 S1 90.64(10) . . ?
O0aa Pt1 S1 91.7(2) . . ?
O0aa Pt1 Cl1 177.5(2) . . ?
N1 Pt1 S1 170.8(2) . . ?
N1 Pt1 Cl1 95.8(2) . . ?
N1 Pt1 O0aa 82.0(3) . . ?
O6 Pt2 Cl2 88.5(2) . . ?
N2 Pt2 Cl2 168.8(3) . . ?
N2 Pt2 O6 81.5(3) . . ?
S2 Pt2 Cl2 89.60(11) . . ?
S2 Pt2 O6 175.9(2) . . ?
S2 Pt2 N2 100.7(2) . . ?
O1 S1 Pt1 114.8(3) . . ?
C10 S1 Pt1 108.7(4) . . ?
C10 S1 O1 107.8(5) . . ?
C11 S1 Pt1 111.7(4) . . ?
C11 S1 O1 110.7(6) . . ?
C11 S1 C10 102.2(6) . . ?
C19 O6 Pt2 112.9(6) . . ?
C6 O0aa Pt1 113.4(6) . . ?
C5 N1 Pt1 110.7(6) . . ?
C1 N1 Pt1 129.6(7) . . ?
C1 N1 C5 119.5(9) . . ?
C19 C20 I3 118.7(7) . . ?
C21 C20 I3 120.5(8) . . ?
C21 C20 C19 120.7(9) . . ?
C4 C9 I1 121.5(7) . . ?
C8 C9 I1 117.3(8) . . ?
C8 C9 C4 121.2(10) . . ?
C17 C22 I4 122.2(8) . . ?
C21 C22 I4 117.7(8) . . ?
C21 C22 C17 120.0(10) . . ?
C5 C4 C9 118.3(9) . . ?
C3 C4 C9 126.3(10) . . ?
C3 C4 C5 115.4(9) . . ?
C4 C5 N1 122.2(9) . . ?
C6 C5 N1 117.2(9) . . ?
C6 C5 C4 120.6(9) . . ?
C18 C17 C22 117.5(9) . . ?
C16 C17 C22 125.5(10) . . ?
C16 C17 C18 116.9(10) . . ?
C19 C18 C17 122.0(9) . . ?
N2 C18 C17 121.4(9) . . ?
N2 C18 C19 116.6(9) . . ?
C20 C19 O6 123.5(9) . . ?
C18 C19 O6 118.1(9) . . ?
C18 C19 C20 118.4(9) . . ?
C5 C6 O0aa 116.7(9) . . ?
C7 C6 O0aa 124.6(9) . . ?
C7 C6 C5 118.7(9) . . ?
C18 N2 Pt2 110.6(6) . . ?
C14 N2 Pt2 129.3(8) . . ?
C14 N2 C18 120.0(9) . . ?
C22 C21 C20 121.3(10) . . ?
H21 C21 C20 119.3(6) . . ?
H21 C21 C22 119.3(6) . . ?
H8 C8 C9 120.0(6) . . ?
C7 C8 C9 119.9(10) . . ?
C7 C8 H8 120.0(6) . . ?
H1 C1 N1 119.1(6) . . ?
C2 C1 N1 121.8(10) . . ?
C2 C1 H1 119.1(6) . . ?
C6 C7 I2 119.0(7) . . ?
C8 C7 I2 119.7(8) . . ?
C8 C7 C6 121.3(9) . . ?
H3 C3 C4 119.6(6) . . ?
C2 C3 C4 120.8(10) . . ?
C2 C3 H3 119.6(6) . . ?
H14 C14 N2 119.7(6) . . ?
C15 C14 N2 120.6(11) . . ?
C15 C14 H14 119.7(7) . . ?
H16 C16 C17 119.8(7) . . ?
C15 C16 C17 120.3(11) . . ?
C15 C16 H16 119.8(7) . . ?
H10a C10 S1 109.5 . . ?
H10b C10 S1 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 S1 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
S2 C13 H13a 109.5 . . ?
S2 C13 H13b 109.5 . . ?
S2 C13 H13c 109.5 . . ?
H11a C11 S1 109.5 . . ?
H11b C11 S1 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 S1 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
S2 C12 H12a 109.5 . . ?
S2 C12 H12b 109.5 . . ?
S2 C12 H12c 109.5 . . ?
C16 C15 C14 120.7(11) . . ?
H15 C15 C14 119.7(7) . . ?
H15 C15 C16 119.7(7) . . ?
C3 C2 C1 120.2(10) . . ?
H2 C2 C1 119.9(6) . . ?
H2 C2 C3 119.9(6) . . ?
O2 S2 Pt2 117.2(4) . . ?
C13 S2 Pt2 108.0(4) . . ?
C13 S2 O2 107.2(6) . . ?
C12 S2 Pt2 111.7(4) . . ?
C12 S2 O2 108.8(6) . . ?
C12 S2 C13 103.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
