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

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

data_mo_iajub195_0m
_database_code_depnum_ccdc_archive 'CCDC 1565438'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Cl I N2 Pt'
_chemical_formula_sum            'C12 H16 Cl I N2 Pt'
_chemical_formula_weight         545.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4203(4)
_cell_length_b                   19.0185(11)
_cell_length_c                   9.2913(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.344(2)
_cell_angle_gamma                90
_cell_volume                     1403.92(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    12.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39267
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4288
_reflns_number_gt                3819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0147P)²+1.6042P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0390
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.39683(2) 0.13415(2) 0.35277(2) 0.00852(3) Uani 1 1 d . . . . .
I1 I 0.60561(2) 0.13087(2) 0.20112(2) 0.01765(5) Uani 1 1 d . . . . .
Cl1 Cl 1.02129(9) 0.00617(4) 0.73160(8) 0.02034(14) Uani 1 1 d . . . . .
N1 N 0.2611(3) 0.13857(12) 0.4970(3) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.2066(3) 0.18815(12) 0.1640(3) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.5609(3) 0.08835(13) 0.5360(3) 0.0101(5) Uani 1 1 d . . . . .
C2 C 0.5040(3) 0.08712(14) 0.6631(3) 0.0131(5) Uani 1 1 d . . . . .
C3 C 0.3376(4) 0.11510(15) 0.6328(3) 0.0151(5) Uani 1 1 d . . . . .
H1 H 0.2859 0.1163 0.7095 0.018 Uiso 1 1 calc R U . . .
C4 C 0.0909(4) 0.16748(17) 0.4638(4) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.0788 0.1862 0.5591 0.025 Uiso 1 1 calc R U . . .
H13 H 0.0075 0.1293 0.4262 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0541(4) 0.22564(16) 0.3457(4) 0.0203(6) Uani 1 1 d . . . . .
H11 H -0.0533 0.2487 0.3398 0.024 Uiso 1 1 calc R U . . .
H12 H 0.1444 0.2614 0.3783 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0420(3) 0.19878(16) 0.1897(4) 0.0189(6) Uani 1 1 d . . . . .
H10 H -0.0191 0.1534 0.1724 0.023 Uiso 1 1 calc R U . . .
H3 H -0.0260 0.2324 0.1124 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2725(4) 0.25857(15) 0.1419(4) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.3802 0.2530 0.1241 0.030 Uiso 1 1 calc R U . . .
H5 H 0.2890 0.2873 0.2334 0.030 Uiso 1 1 calc R U . . .
H6 H 0.1916 0.2818 0.0538 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1670(4) 0.14947(16) 0.0175(3) 0.0210(6) Uani 1 1 d . . . . .
H8 H 0.1246 0.1025 0.0286 0.032 Uiso 1 1 calc R U . . .
H7 H 0.2691 0.1451 -0.0103 0.032 Uiso 1 1 calc R U . . .
H9 H 0.0812 0.1753 -0.0626 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6013(4) 0.06247(15) 0.8071(3) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.5570 0.0623 0.8888 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7621(4) 0.03843(15) 0.8294(3) 0.0173(6) Uani 1 1 d . . . . .
H15 H 0.8321 0.0228 0.9268 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8183(3) 0.03785(14) 0.7051(3) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.7224(3) 0.06096(14) 0.5606(3) 0.0121(5) Uani 1 1 d . . . . .
H14 H 0.7661 0.0582 0.4786 0.015 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.002(3) . ?
Pt1 N1 2.031(2) . ?
Pt1 N2 2.199(2) . ?
Pt1 I1 2.5925(2) . ?
Cl1 C11 1.751(3) . ?
N1 C3 1.292(4) . ?
N1 C4 1.469(3) . ?
N2 C8 1.485(4) . ?
N2 C7 1.490(4) . ?
N2 C6 1.496(4) . ?
C1 C12 1.403(4) . ?
C1 C2 1.414(4) . ?
C2 C9 1.398(4) . ?
C2 C3 1.437(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.516(4) . ?
C4 H2 0.9900 . ?
C4 H13 0.9900 . ?
C5 C6 1.509(4) . ?
C5 H11 0.9900 . ?
C5 H12 0.9900 . ?
C6 H10 0.9900 . ?
C6 H3 0.9900 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C8 H8 0.9800 . ?
C8 H7 0.9800 . ?
C8 H9 0.9800 . ?
C9 C10 1.378(4) . ?
C9 H16 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H15 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H14 0.9500 . ?

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
C1 Pt1 N1 80.64(10) . . ?
C1 Pt1 N2 175.33(9) . . ?
N1 Pt1 N2 94.96(9) . . ?
C1 Pt1 I1 92.91(7) . . ?
N1 Pt1 I1 172.26(7) . . ?
N2 Pt1 I1 91.36(6) . . ?
C3 N1 C4 118.1(2) . . ?
C3 N1 Pt1 115.01(19) . . ?
C4 N1 Pt1 126.86(19) . . ?
C8 N2 C7 107.4(2) . . ?
C8 N2 C6 105.9(2) . . ?
C7 N2 C6 107.9(2) . . ?
C8 N2 Pt1 112.52(17) . . ?
C7 N2 Pt1 108.90(16) . . ?
C6 N2 Pt1 113.88(17) . . ?
C12 C1 C2 115.9(2) . . ?
C12 C1 Pt1 131.18(19) . . ?
C2 C1 Pt1 112.84(18) . . ?
C9 C2 C1 123.4(3) . . ?
C9 C2 C3 122.4(3) . . ?
C1 C2 C3 114.1(2) . . ?
N1 C3 C2 117.2(2) . . ?
N1 C3 H1 121.4 . . ?
C2 C3 H1 121.4 . . ?
N1 C4 C5 112.1(2) . . ?
N1 C4 H2 109.2 . . ?
C5 C4 H2 109.2 . . ?
N1 C4 H13 109.2 . . ?
C5 C4 H13 109.2 . . ?
H2 C4 H13 107.9 . . ?
C6 C5 C4 112.4(3) . . ?
C6 C5 H11 109.1 . . ?
C4 C5 H11 109.1 . . ?
C6 C5 H12 109.1 . . ?
C4 C5 H12 109.1 . . ?
H11 C5 H12 107.9 . . ?
N2 C6 C5 115.3(2) . . ?
N2 C6 H10 108.4 . . ?
C5 C6 H10 108.4 . . ?
N2 C6 H3 108.4 . . ?
C5 C6 H3 108.4 . . ?
H10 C6 H3 107.5 . . ?
N2 C7 H4 109.5 . . ?
N2 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
N2 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
N2 C8 H8 109.5 . . ?
N2 C8 H7 109.5 . . ?
H8 C8 H7 109.5 . . ?
N2 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
C10 C9 C2 119.4(3) . . ?
C10 C9 H16 120.3 . . ?
C2 C9 H16 120.3 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 H15 121.1 . . ?
C11 C10 H15 121.1 . . ?
C10 C11 C12 123.6(3) . . ?
C10 C11 Cl1 118.2(2) . . ?
C12 C11 Cl1 118.2(2) . . ?
C11 C12 C1 119.7(2) . . ?
C11 C12 H14 120.1 . . ?
C1 C12 H14 120.1 . . ?

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
C12 C1 C2 C9 1.9(4) . . . . ?
Pt1 C1 C2 C9 -175.3(2) . . . . ?
C12 C1 C2 C3 -179.5(2) . . . . ?
Pt1 C1 C2 C3 3.3(3) . . . . ?
C4 N1 C3 C2 -179.9(2) . . . . ?
Pt1 N1 C3 C2 -2.0(3) . . . . ?
C9 C2 C3 N1 177.7(3) . . . . ?
C1 C2 C3 N1 -0.9(4) . . . . ?
C3 N1 C4 C5 148.7(3) . . . . ?
Pt1 N1 C4 C5 -29.0(4) . . . . ?
N1 C4 C5 C6 68.2(3) . . . . ?
C8 N2 C6 C5 169.5(3) . . . . ?
C7 N2 C6 C5 -75.7(3) . . . . ?
Pt1 N2 C6 C5 45.4(3) . . . . ?
C4 C5 C6 N2 -81.4(3) . . . . ?
C1 C2 C9 C10 0.6(4) . . . . ?
C3 C2 C9 C10 -177.9(3) . . . . ?
C2 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C9 C10 C11 Cl1 -179.1(2) . . . . ?
C10 C11 C12 C1 1.7(4) . . . . ?
Cl1 C11 C12 C1 -178.4(2) . . . . ?
C2 C1 C12 C11 -2.9(4) . . . . ?
Pt1 C1 C12 C11 173.6(2) . . . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.166

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_mo_IAJUB214_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1565439'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H19 Cl I2 N2 Pt'
_chemical_formula_sum            'C13 H19 Cl I2 N2 Pt'
_chemical_formula_weight         687.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.5459(4)
_cell_length_b                   14.1617(7)
_cell_length_c                   14.8385(7)
_cell_angle_alpha                80.425(2)
_cell_angle_beta                 76.333(2)
_cell_angle_gamma                86.586(2)
_cell_volume                     1720.28(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9406
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.59

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    11.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77498
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10509
_reflns_number_gt                9719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0126P)²+1.0141P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10509
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.40044(2) 0.65385(2) 0.80532(2) 0.00656(2) Uani 1 1 d . . . . .
I1A I 0.19026(2) 0.55280(2) 0.94191(2) 0.01369(3) Uani 1 1 d . . . . .
I2A I 0.58452(2) 0.74423(2) 0.64900(2) 0.01103(3) Uani 1 1 d . . . . .
Cl1A Cl 0.22020(10) 0.42068(5) 0.56384(6) 0.03121(17) Uani 1 1 d . . . . .
N1A N 0.2306(2) 0.77065(13) 0.80241(13) 0.0099(4) Uani 1 1 d . . . . .
N2A N 0.5323(2) 0.71332(14) 0.89874(13) 0.0110(4) Uani 1 1 d . . . . .
C1A C 0.2701(3) 0.61357(16) 0.72182(15) 0.0095(4) Uani 1 1 d . . . . .
C2A C 0.2945(3) 0.53520(17) 0.67508(17) 0.0135(5) Uani 1 1 d . . . . .
H2A H 0.3837 0.4927 0.6790 0.016 Uiso 1 1 calc R U . . .
C3A C 0.1868(3) 0.51930(17) 0.62223(18) 0.0170(5) Uani 1 1 d . . . . .
C4A C 0.0554(3) 0.57903(18) 0.61327(18) 0.0166(5) Uani 1 1 d . . . . .
H4A H -0.0168 0.5658 0.5773 0.020 Uiso 1 1 calc R U . . .
C5A C 0.0321(3) 0.65866(18) 0.65818(17) 0.0141(5) Uani 1 1 d . . . . .
H5A H -0.0563 0.7015 0.6528 0.017 Uiso 1 1 calc R U . . .
C6A C 0.1388(3) 0.67580(16) 0.71140(16) 0.0111(4) Uani 1 1 d . . . . .
C7A C 0.1248(3) 0.76016(17) 0.75665(16) 0.0120(4) Uani 1 1 d . . . . .
H7A H 0.0401 0.8061 0.7525 0.014 Uiso 1 1 calc R U . . .
C8A C 0.2288(3) 0.85757(17) 0.84425(17) 0.0143(5) Uani 1 1 d . . . . .
H8AA H 0.1159 0.8793 0.8659 0.017 Uiso 1 1 calc R U . . .
H8AB H 0.2851 0.9089 0.7959 0.017 Uiso 1 1 calc R U . . .
C9A C 0.3090(3) 0.84099(18) 0.92610(17) 0.0156(5) Uani 1 1 d . . . . .
H9AA H 0.2549 0.7878 0.9730 0.019 Uiso 1 1 calc R U . . .
H9AB H 0.2939 0.8992 0.9563 0.019 Uiso 1 1 calc R U . . .
C10A C 0.4888(3) 0.81699(17) 0.89915(17) 0.0146(5) Uani 1 1 d . . . . .
H10A H 0.5337 0.8524 0.8357 0.018 Uiso 1 1 calc R U . . .
H10B H 0.5417 0.8407 0.9434 0.018 Uiso 1 1 calc R U . . .
C11A C 0.4966(3) 0.66272(18) 0.99772(16) 0.0144(5) Uani 1 1 d . . . . .
H11A H 0.5312 0.5954 0.9988 0.022 Uiso 1 1 calc R U . . .
H11B H 0.3806 0.6665 1.0248 0.022 Uiso 1 1 calc R U . . .
H11C H 0.5547 0.6930 1.0346 0.022 Uiso 1 1 calc R U . . .
C12A C 0.7106(3) 0.70768(19) 0.86508(17) 0.0153(5) Uani 1 1 d . . . . .
H12A H 0.7418 0.7405 0.8001 0.023 Uiso 1 1 calc R U . . .
H12B H 0.7460 0.6404 0.8679 0.023 Uiso 1 1 calc R U . . .
H12C H 0.7614 0.7384 0.9051 0.023 Uiso 1 1 calc R U . . .
C13A C 0.5522(3) 0.53403(16) 0.80155(17) 0.0130(4) Uani 1 1 d . . . . .
H13A H 0.4914 0.4780 0.8000 0.019 Uiso 1 1 calc R U . . .
H13B H 0.5968 0.5230 0.8576 0.019 Uiso 1 1 calc R U . . .
H13C H 0.6403 0.5444 0.7453 0.019 Uiso 1 1 calc R U . . .
Pt1B Pt 0.17643(2) 0.86195(2) 0.30262(2) 0.00751(2) Uani 1 1 d . . . . .
I1B I -0.09570(2) 0.83042(2) 0.43248(2) 0.01373(3) Uani 1 1 d . . . . .
I2B I 0.42319(2) 0.89048(2) 0.15587(2) 0.01670(3) Uani 1 1 d . . . . .
Cl1B Cl -0.17423(7) 0.90726(4) 0.00932(4) 0.01560(11) Uani 1 1 d . . . . .
N1B N 0.2332(2) 0.71169(14) 0.31867(13) 0.0110(4) Uani 1 1 d . . . . .
N2B N 0.3259(3) 0.89186(14) 0.40183(14) 0.0132(4) Uani 1 1 d . . . . .
C1B C 0.0563(3) 0.82072(16) 0.21423(15) 0.0100(4) Uani 1 1 d . . . . .
C2B C -0.0192(3) 0.87759(17) 0.15091(16) 0.0117(4) Uani 1 1 d . . . . .
H2B H -0.0220 0.9453 0.1465 0.014 Uiso 1 1 calc R U . . .
C3B C -0.0909(3) 0.83378(17) 0.09381(16) 0.0125(4) Uani 1 1 d . . . . .
C4B C -0.0949(3) 0.73565(18) 0.09874(17) 0.0166(5) Uani 1 1 d . . . . .
H4B H -0.1482 0.7082 0.0602 0.020 Uiso 1 1 calc R U . . .
C5B C -0.0187(3) 0.67829(18) 0.16169(18) 0.0164(5) Uani 1 1 d . . . . .
H5B H -0.0192 0.6105 0.1668 0.020 Uiso 1 1 calc R U . . .
C6B C 0.0585(3) 0.72046(16) 0.21738(16) 0.0124(4) Uani 1 1 d . . . . .
C7B C 0.1560(3) 0.66587(16) 0.27572(16) 0.0129(4) Uani 1 1 d . . . . .
H7B H 0.1629 0.5980 0.2822 0.016 Uiso 1 1 calc R U . . .
C8B C 0.3505(3) 0.66179(18) 0.36832(18) 0.0169(5) Uani 1 1 d . . . . .
H8BA H 0.4553 0.6570 0.3231 0.020 Uiso 1 1 calc R U . . .
H8BB H 0.3138 0.5959 0.3953 0.020 Uiso 1 1 calc R U . . .
C9B C 0.3733(3) 0.71274(17) 0.44622(17) 0.0161(5) Uani 1 1 d . . . . .
H9BA H 0.2674 0.7193 0.4899 0.019 Uiso 1 1 calc R U . . .
H9BB H 0.4441 0.6725 0.4819 0.019 Uiso 1 1 calc R U . . .
C10B C 0.4452(3) 0.81093(18) 0.41249(17) 0.0154(5) Uani 1 1 d . . . . .
H10C H 0.5076 0.8239 0.4573 0.018 Uiso 1 1 calc R U . . .
H10D H 0.5217 0.8100 0.3511 0.018 Uiso 1 1 calc R U . . .
C11B C 0.2303(3) 0.90475(19) 0.49674(17) 0.0185(5) Uani 1 1 d . . . . .
H11D H 0.1570 0.9603 0.4913 0.028 Uiso 1 1 calc R U . . .
H11E H 0.3031 0.9152 0.5360 0.028 Uiso 1 1 calc R U . . .
H11F H 0.1676 0.8473 0.5255 0.028 Uiso 1 1 calc R U . . .
C12B C 0.4218(4) 0.98026(19) 0.3658(2) 0.0236(6) Uani 1 1 d . . . . .
H12D H 0.4932 0.9743 0.3046 0.035 Uiso 1 1 calc R U . . .
H12E H 0.4864 0.9890 0.4101 0.035 Uiso 1 1 calc R U . . .
H12F H 0.3489 1.0357 0.3588 0.035 Uiso 1 1 calc R U . . .
C13B C 0.1022(3) 1.00447(16) 0.28214(18) 0.0153(5) Uani 1 1 d . . . . .
H13D H 0.1737 1.0388 0.2262 0.023 Uiso 1 1 calc R U . . .
H13E H 0.1062 1.0335 0.3370 0.023 Uiso 1 1 calc R U . . .
H13F H -0.0083 1.0085 0.2735 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A C1A 2.016(2) . ?
Pt1A C13A 2.074(2) . ?
Pt1A N1A 2.1364(19) . ?
Pt1A N2A 2.2672(19) . ?
Pt1A I1A 2.6463(2) . ?
Pt1A I2A 2.64964(18) . ?
Cl1A C3A 1.738(3) . ?
N1A C7A 1.281(3) . ?
N1A C8A 1.466(3) . ?
N2A C12A 1.489(3) . ?
N2A C11A 1.493(3) . ?
N2A C10A 1.493(3) . ?
C1A C2A 1.384(3) . ?
C1A C6A 1.407(3) . ?
C2A C3A 1.392(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.384(4) . ?
C4A C5A 1.384(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.451(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.510(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.526(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
Pt1B C1B 2.019(2) . ?
Pt1B C13B 2.074(2) . ?
Pt1B N1B 2.1410(19) . ?
Pt1B N2B 2.2666(19) . ?
Pt1B I2B 2.6440(2) . ?
Pt1B I1B 2.6534(2) . ?
Cl1B C3B 1.750(2) . ?
N1B C7B 1.284(3) . ?
N1B C8B 1.462(3) . ?
N2B C11B 1.486(3) . ?
N2B C12B 1.489(3) . ?
N2B C10B 1.502(3) . ?
C1B C2B 1.386(3) . ?
C1B C6B 1.412(3) . ?
C2B C3B 1.394(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(3) . ?
C4B C5B 1.389(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.394(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.443(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.515(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.512(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Pt1A C13A 94.80(9) . . ?
C1A Pt1A N1A 79.76(8) . . ?
C13A Pt1A N1A 174.50(8) . . ?
C1A Pt1A N2A 174.17(8) . . ?
C13A Pt1A N2A 91.01(8) . . ?
N1A Pt1A N2A 94.44(7) . . ?
C1A Pt1A I1A 84.01(6) . . ?
C13A Pt1A I1A 88.52(7) . . ?
N1A Pt1A I1A 90.10(5) . . ?
N2A Pt1A I1A 96.70(5) . . ?
C1A Pt1A I2A 86.14(6) . . ?
C13A Pt1A I2A 91.57(7) . . ?
N1A Pt1A I2A 88.88(5) . . ?
N2A Pt1A I2A 93.17(5) . . ?
I1A Pt1A I2A 170.128(6) . . ?
C7A N1A C8A 120.1(2) . . ?
C7A N1A Pt1A 113.15(16) . . ?
C8A N1A Pt1A 126.76(15) . . ?
C12A N2A C11A 105.64(18) . . ?
C12A N2A C10A 106.40(18) . . ?
C11A N2A C10A 108.62(18) . . ?
C12A N2A Pt1A 112.77(14) . . ?
C11A N2A Pt1A 113.65(14) . . ?
C10A N2A Pt1A 109.41(14) . . ?
C2A C1A C6A 118.1(2) . . ?
C2A C1A Pt1A 128.65(17) . . ?
C6A C1A Pt1A 113.29(16) . . ?
C1A C2A C3A 119.3(2) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A H2A 120.3 . . ?
C4A C3A C2A 123.0(2) . . ?
C4A C3A Cl1A 118.55(18) . . ?
C2A C3A Cl1A 118.5(2) . . ?
C3A C4A C5A 118.1(2) . . ?
C3A C4A H4A 121.0 . . ?
C5A C4A H4A 121.0 . . ?
C4A C5A C6A 119.8(2) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 121.8(2) . . ?
C5A C6A C7A 122.3(2) . . ?
C1A C6A C7A 115.9(2) . . ?
N1A C7A C6A 117.7(2) . . ?
N1A C7A H7A 121.1 . . ?
C6A C7A H7A 121.1 . . ?
N1A C8A C9A 111.89(19) . . ?
N1A C8A H8AA 109.2 . . ?
C9A C8A H8AA 109.2 . . ?
N1A C8A H8AB 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
C8A C9A C10A 114.0(2) . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
N2A C10A C9A 115.8(2) . . ?
N2A C10A H10A 108.3 . . ?
C9A C10A H10A 108.3 . . ?
N2A C10A H10B 108.3 . . ?
C9A C10A H10B 108.3 . . ?
H10A C10A H10B 107.4 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Pt1A C13A H13A 109.5 . . ?
Pt1A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Pt1A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C1B Pt1B C13B 95.08(9) . . ?
C1B Pt1B N1B 79.64(8) . . ?
C13B Pt1B N1B 174.36(8) . . ?
C1B Pt1B N2B 173.51(8) . . ?
C13B Pt1B N2B 91.27(8) . . ?
N1B Pt1B N2B 94.06(7) . . ?
C1B Pt1B I2B 86.19(7) . . ?
C13B Pt1B I2B 92.08(7) . . ?
N1B Pt1B I2B 89.54(5) . . ?
N2B Pt1B I2B 92.25(5) . . ?
C1B Pt1B I1B 85.80(7) . . ?
C13B Pt1B I1B 87.16(7) . . ?
N1B Pt1B I1B 90.48(5) . . ?
N2B Pt1B I1B 95.88(5) . . ?
I2B Pt1B I1B 171.848(6) . . ?
C7B N1B C8B 120.5(2) . . ?
C7B N1B Pt1B 112.74(15) . . ?
C8B N1B Pt1B 126.69(15) . . ?
C11B N2B C12B 105.6(2) . . ?
C11B N2B C10B 108.48(19) . . ?
C12B N2B C10B 106.3(2) . . ?
C11B N2B Pt1B 114.29(15) . . ?
C12B N2B Pt1B 112.61(14) . . ?
C10B N2B Pt1B 109.24(14) . . ?
C2B C1B C6B 118.3(2) . . ?
C2B C1B Pt1B 128.46(17) . . ?
C6B C1B Pt1B 113.17(16) . . ?
C1B C2B C3B 118.9(2) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
C4B C3B C2B 123.3(2) . . ?
C4B C3B Cl1B 118.58(18) . . ?
C2B C3B Cl1B 118.08(18) . . ?
C3B C4B C5B 118.0(2) . . ?
C3B C4B H4B 121.0 . . ?
C5B C4B H4B 121.0 . . ?
C4B C5B C6B 119.8(2) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B C1B 121.6(2) . . ?
C5B C6B C7B 122.5(2) . . ?
C1B C6B C7B 115.8(2) . . ?
N1B C7B C6B 118.1(2) . . ?
N1B C7B H7B 120.9 . . ?
C6B C7B H7B 120.9 . . ?
N1B C8B C9B 112.0(2) . . ?
N1B C8B H8BA 109.2 . . ?
C9B C8B H8BA 109.2 . . ?
N1B C8B H8BB 109.2 . . ?
C9B C8B H8BB 109.2 . . ?
H8BA C8B H8BB 107.9 . . ?
C10B C9B C8B 114.2(2) . . ?
C10B C9B H9BA 108.7 . . ?
C8B C9B H9BA 108.7 . . ?
C10B C9B H9BB 108.7 . . ?
C8B C9B H9BB 108.7 . . ?
H9BA C9B H9BB 107.6 . . ?
N2B C10B C9B 115.3(2) . . ?
N2B C10B H10C 108.5 . . ?
C9B C10B H10C 108.5 . . ?
N2B C10B H10D 108.5 . . ?
C9B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Pt1B C13B H13D 109.5 . . ?
Pt1B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Pt1B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.156

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_mo_IAJ213A_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1565440'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Cl2 I2 N2 Pt'
_chemical_formula_sum            'C12 H16 Cl2 I2 N2 Pt'
_chemical_formula_weight         708.06

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'
Pt Pt -1.7033 8.3905 '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'

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

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

_cell_length_a                   16.6399(7)
_cell_length_b                   7.3056(3)
_cell_length_c                   14.1494(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1720.06(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.44

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    12.047
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80936
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5222
_reflns_number_gt                5131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.972

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0243P)²+9.2758P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.037(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.27249(2) 0.35182(3) 0.30684(2) 0.00626(6) Uani 1 1 d . . . . .
I1 I 0.35961(3) 0.19657(6) 0.45188(3) 0.01142(9) Uani 1 1 d . . . . .
I2 I 0.24390(3) 0.04124(7) 0.21859(4) 0.01435(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2128(2) 0.5099(5) 0.1698(3) 0.0583(9) Uani 1 1 d . . . . .
Cl2 Cl 0.53625(12) 0.2199(3) 0.04980(14) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.3013(4) 0.6020(9) 0.3638(4) 0.0106(11) Uani 1 1 d . . . . .
N2 N 0.1541(4) 0.3225(8) 0.3865(4) 0.0103(11) Uani 1 1 d . . . . .
C1 C 0.3767(4) 0.3996(10) 0.2377(5) 0.0083(11) Uani 1 1 d . . . . .
C2 C 0.4177(4) 0.2900(10) 0.1741(5) 0.0104(12) Uani 1 1 d . . . . .
H2 H 0.4005 0.1714 0.1615 0.012 Uiso 1 1 calc R U . . .
C3 C 0.4860(4) 0.3623(11) 0.1290(5) 0.0134(14) Uani 1 1 d . . . . .
C4 C 0.5155(4) 0.5366(12) 0.1453(6) 0.0166(15) Uani 1 1 d . . . . .
H4 H 0.5610 0.5793 0.1140 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4750(5) 0.6456(11) 0.2101(6) 0.0172(15) Uani 1 1 d . . . . .
H5 H 0.4933 0.7633 0.2231 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4070(4) 0.5780(10) 0.2556(5) 0.0121(13) Uani 1 1 d . . . . .
C7 C 0.3636(4) 0.6791(10) 0.3268(5) 0.0130(14) Uani 1 1 d . . . . .
H7 H 0.3799 0.7955 0.3453 0.016 Uiso 1 1 calc R U . . .
C8 C 0.2606(5) 0.6889(11) 0.4428(6) 0.0132(13) Uani 1 1 d . . . . .
H8A H 0.2700 0.8199 0.4404 0.016 Uiso 1 1 calc R U . . .
H8B H 0.2832 0.6433 0.5015 0.016 Uiso 1 1 calc R U . . .
C9 C 0.1697(5) 0.6531(10) 0.4423(6) 0.0157(14) Uani 1 1 d . . . . .
H9A H 0.1440 0.7341 0.4874 0.019 Uiso 1 1 calc R U . . .
H9B H 0.1484 0.6812 0.3801 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1491(5) 0.4544(10) 0.4672(5) 0.0138(14) Uani 1 1 d . . . . .
H10A H 0.1852 0.4136 0.5166 0.017 Uiso 1 1 calc R U . . .
H10B H 0.0949 0.4510 0.4926 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1418(5) 0.1381(10) 0.4292(6) 0.0161(15) Uani 1 1 d . . . . .
H11A H 0.1284 0.0519 0.3804 0.024 Uiso 1 1 calc R U . . .
H11B H 0.0989 0.1437 0.4743 0.024 Uiso 1 1 calc R U . . .
H11C H 0.1903 0.0999 0.4602 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0836(5) 0.3515(12) 0.3234(6) 0.0188(17) Uani 1 1 d . . . . .
H12A H 0.0845 0.4744 0.2995 0.028 Uiso 1 1 calc R U . . .
H12B H 0.0350 0.3321 0.3585 0.028 Uiso 1 1 calc R U . . .
H10C H 0.0859 0.2667 0.2717 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.021(6) . ?
Pt1 N1 2.054(6) . ?
Pt1 N2 2.280(6) . ?
Pt1 Cl1 2.465(5) . ?
Pt1 I2 2.6331(5) . ?
Pt1 I1 2.7568(5) . ?
Cl2 C3 1.743(8) . ?
N1 C7 1.291(10) . ?
N1 C8 1.454(9) . ?
N2 C12 1.488(10) . ?
N2 C11 1.490(9) . ?
N2 C10 1.497(9) . ?
C1 C2 1.384(9) . ?
C1 C6 1.421(10) . ?
C2 C3 1.406(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(12) . ?
C4 C5 1.389(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.535(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.532(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H10C 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
C1 Pt1 N1 80.5(3) . . ?
C1 Pt1 N2 175.4(3) . . ?
N1 Pt1 N2 95.3(2) . . ?
C1 Pt1 Cl1 83.3(2) . . ?
N1 Pt1 Cl1 89.18(19) . . ?
N2 Pt1 Cl1 94.83(18) . . ?
C1 Pt1 I2 94.3(2) . . ?
N1 Pt1 I2 174.17(17) . . ?
N2 Pt1 I2 89.83(15) . . ?
Cl1 Pt1 I2 87.59(9) . . ?
C1 Pt1 I1 88.88(19) . . ?
N1 Pt1 I1 87.21(17) . . ?
N2 Pt1 I1 92.75(16) . . ?
Cl1 Pt1 I1 171.87(8) . . ?
I2 Pt1 I1 95.368(16) . . ?
C7 N1 C8 119.7(6) . . ?
C7 N1 Pt1 114.7(5) . . ?
C8 N1 Pt1 125.5(5) . . ?
C12 N2 C11 105.3(6) . . ?
C12 N2 C10 108.7(6) . . ?
C11 N2 C10 105.4(6) . . ?
C12 N2 Pt1 111.8(5) . . ?
C11 N2 Pt1 113.8(4) . . ?
C10 N2 Pt1 111.4(4) . . ?
C2 C1 C6 118.1(6) . . ?
C2 C1 Pt1 129.6(5) . . ?
C6 C1 Pt1 112.2(5) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 123.8(7) . . ?
C4 C3 Cl2 119.1(6) . . ?
C2 C3 Cl2 117.1(6) . . ?
C3 C4 C5 117.7(7) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 C7 123.2(7) . . ?
C1 C6 C7 114.6(6) . . ?
N1 C7 C6 117.5(7) . . ?
N1 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N1 C8 C9 112.4(6) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.4(6) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 115.0(6) . . ?
N2 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H10C 109.5 . . ?
H12A C12 H10C 109.5 . . ?
H12B C12 H10C 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
C6 C1 C2 C3 -1.5(10) . . . . ?
Pt1 C1 C2 C3 174.4(5) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C1 C2 C3 Cl2 179.7(5) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
Cl2 C3 C4 C5 -178.8(6) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 C6 C1 -0.4(12) . . . . ?
C4 C5 C6 C7 177.2(7) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
Pt1 C1 C6 C5 -175.3(6) . . . . ?
C2 C1 C6 C7 -176.5(6) . . . . ?
Pt1 C1 C6 C7 7.0(8) . . . . ?
C8 N1 C7 C6 173.3(7) . . . . ?
Pt1 N1 C7 C6 -3.4(9) . . . . ?
C5 C6 C7 N1 179.9(7) . . . . ?
C1 C6 C7 N1 -2.4(10) . . . . ?
C7 N1 C8 C9 147.2(7) . . . . ?
Pt1 N1 C8 C9 -36.4(9) . . . . ?
N1 C8 C9 C10 71.1(8) . . . . ?
C12 N2 C10 C9 -74.3(8) . . . . ?
C11 N2 C10 C9 173.2(7) . . . . ?
Pt1 N2 C10 C9 49.3(7) . . . . ?
C8 C9 C10 N2 -83.0(8) . . . . ?

_refine_diff_density_max         2.285
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.210

_shelxl_version_number           2012-9

