# Electronic Supplementary Material (ESI) for ChemComm.
# 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_0exp_dantemp100_1
_database_code_depnum_ccdc_archive 'CCDC 1446656'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C14 H22 Cl2 I6 N4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1654(5)
_cell_length_b                   9.1839(8)
_cell_length_c                   10.0995(10)
_cell_angle_alpha                113.841(9)
_cell_angle_beta                 100.430(6)
_cell_angle_gamma                108.001(7)
_cell_volume                     692.27(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3990
_cell_measurement_theta_min      3.9130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         2.765
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00  -35.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031 -178.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   51.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   19.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   50.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   38.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   35.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   77.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   64.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -99.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   -5.00   78.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   77.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega   71.00   99.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406 -178.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega  -91.00   -1.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   45.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   57.0000   30.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070255000
_diffrn_orient_matrix_UB_12      -0.0745669000
_diffrn_orient_matrix_UB_13      0.0005063000
_diffrn_orient_matrix_UB_21      -0.0208836000
_diffrn_orient_matrix_UB_22      0.0202863000
_diffrn_orient_matrix_UB_23      0.0675309000
_diffrn_orient_matrix_UB_31      -0.0840860000
_diffrn_orient_matrix_UB_32      -0.0522382000
_diffrn_orient_matrix_UB_33      -0.0465514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3051
_reflns_number_total             3928
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.02254(11) Uani 1 2 d S T P . .
I1S I 0.45291(5) 0.16225(6) 0.42257(6) 0.02719(13) Uani 1 1 d . . . . .
I2S I 0.83564(6) 0.14713(6) 0.41651(6) 0.03187(14) Uani 1 1 d . . . . .
I3S I 0.81842(6) 0.54174(6) 0.67220(7) 0.03542(15) Uani 1 1 d . . . . .
Cl1 Cl 0.06431(19) -0.0106(2) 0.2287(2) 0.0250(4) Uani 1 1 d . . . . .
N1 N 0.2335(7) 0.1208(7) 0.0376(7) 0.0259(14) Uani 1 1 d . . . . .
N2 N 0.5247(7) 0.2872(8) 0.0927(8) 0.0321(16) Uani 1 1 d . . . . .
C1S C 0.7067(8) 0.2596(9) 0.5535(8) 0.0240(15) Uani 1 1 d . . . . .
H1S H 0.7105 0.2239 0.6329 0.029 Uiso 1 1 calc R . . . .
C1 C 0.3701(9) 0.1970(9) 0.0621(9) 0.0265(16) Uani 1 1 d . . . . .
C2 C 0.6152(9) 0.2103(9) 0.0031(9) 0.0295(18) Uani 1 1 d . . . . .
H2A H 0.5400 0.0992 -0.0881 0.035 Uiso 1 1 calc R . . . .
H2B H 0.6909 0.1883 0.0648 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6220(9) 0.4609(10) 0.2306(9) 0.0345(19) Uani 1 1 d . . . . .
H6A H 0.6989 0.4530 0.3042 0.041 Uiso 1 1 calc R . . . .
H6B H 0.5505 0.5027 0.2796 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7140(9) 0.5876(10) 0.1831(10) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.6365 0.6053 0.1189 0.043 Uiso 1 1 calc R . . . .
H5B H 0.7848 0.7004 0.2745 0.043 Uiso 1 1 calc R . . . .
C4 C 0.8141(9) 0.5195(10) 0.0963(11) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.8990 0.5135 0.1641 0.045 Uiso 1 1 calc R . . . .
H4B H 0.8671 0.5998 0.0623 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7088(9) 0.3372(11) -0.0440(10) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.6320 0.3455 -0.1173 0.045 Uiso 1 1 calc R . . . .
H3B H 0.7783 0.2930 -0.0944 0.045 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 2.327(2) 2 ?
Pt1 Cl1 2.327(2) . ?
Pt1 N1 1.963(6) . ?
Pt1 N1 1.963(6) 2 ?
I1S C1S 2.146(7) . ?
I2S C1S 2.137(7) . ?
I3S C1S 2.146(7) . ?
N1 C1 1.152(9) . ?
N2 C1 1.303(9) . ?
N2 C2 1.458(8) . ?
N2 C6 1.468(9) . ?
C1S H1S 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.512(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.485(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.526(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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 Cl1 180.0 . 2 ?
N1 Pt1 Cl1 90.8(2) 2 2 ?
N1 Pt1 Cl1 89.2(2) 2 . ?
N1 Pt1 Cl1 89.2(2) . 2 ?
N1 Pt1 Cl1 90.8(2) . . ?
N1 Pt1 N1 180.0 . 2 ?
C1 N1 Pt1 177.7(6) . . ?
C1 N2 C2 121.2(6) . . ?
C1 N2 C6 122.1(6) . . ?
C2 N2 C6 116.1(6) . . ?
I1S C1S I3S 109.9(3) . . ?
I1S C1S H1S 107.0 . . ?
I2S C1S I1S 112.6(3) . . ?
I2S C1S I3S 113.0(3) . . ?
I2S C1S H1S 107.0 . . ?
I3S C1S H1S 107.0 . . ?
N1 C1 N2 178.3(8) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
N2 C2 C3 108.7(6) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
N2 C6 C5 109.0(7) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.0(7) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 C3 111.3(6) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C2 C3 C4 111.1(7) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1446657'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1564(6)
_cell_length_b                   9.1703(8)
_cell_length_c                   10.0589(8)
_cell_angle_alpha                113.561(7)
_cell_angle_beta                 100.692(7)
_cell_angle_gamma                107.883(7)
_cell_volume                     689.26(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.011
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5979
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         27.992
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3319
_reflns_number_gt                2831
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0369P)²] 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         3319
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.0000 0.0000 0.0000 0.01558(12) Uani 1 2 d S . P . .
Cl1 Cl 0.06475(19) -0.0103(2) 0.23069(19) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.7082(9) 0.3360(10) -0.0468(9) 0.0243(18) Uani 1 1 d . . . . .
H3A H 0.7796 0.2913 -0.0979 0.029 Uiso 1 1 calc R U . . .
H3B H 0.6283 0.3426 -0.1228 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3709(8) 0.1971(9) 0.0644(8) 0.0157(15) Uani 1 1 d . . . . .
N1 N 0.2341(7) 0.1202(8) 0.0383(7) 0.0203(15) Uani 1 1 d . . . . .
C6 C 0.6216(9) 0.4625(9) 0.2316(8) 0.0213(18) Uani 1 1 d . . . . .
H6A H 0.7004 0.4564 0.3090 0.026 Uiso 1 1 calc R U . . .
H6B H 0.5471 0.5041 0.2798 0.026 Uiso 1 1 calc R U . . .
N2 N 0.5257(7) 0.2865(8) 0.0937(7) 0.0227(16) Uani 1 1 d . . . . .
C2 C 0.6164(9) 0.2095(10) 0.0039(9) 0.0213(17) Uani 1 1 d . . . . .
H2A H 0.5396 0.0954 -0.0882 0.026 Uiso 1 1 calc R U . . .
H2B H 0.6954 0.1889 0.0679 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7129(9) 0.5886(10) 0.1833(9) 0.0251(18) Uani 1 1 d . . . . .
H5A H 0.7848 0.7035 0.2768 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6330 0.6066 0.1177 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8148(9) 0.5229(10) 0.0954(9) 0.0269(19) Uani 1 1 d . . . . .
H4A H 0.9038 0.5190 0.1649 0.032 Uiso 1 1 calc R U . . .
H4B H 0.8658 0.6049 0.0593 0.032 Uiso 1 1 calc R U . . .
I1S I 0.45295(6) 0.16232(6) 0.42262(5) 0.01900(13) Uani 1 1 d . . . . .
I3S I 0.81845(6) 0.54290(6) 0.67318(6) 0.02428(14) Uani 1 1 d . . . . .
I2S I 0.83658(6) 0.14762(6) 0.41715(6) 0.02245(14) Uani 1 1 d . . . . .
C1S C 0.7065(8) 0.2623(9) 0.5540(8) 0.0161(15) Uani 1 1 d . . . . .
H1SA H 0.7107 0.2261 0.6357 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.965(6) . ?
Pt1 N1 1.965(6) 2 ?
Pt1 Cl1 2.3330(19) 2 ?
Pt1 Cl1 2.3330(19) . ?
C3 C4 1.559(10) . ?
C3 C2 1.532(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 N1 1.150(8) . ?
C1 N2 1.306(8) . ?
C6 N2 1.479(8) . ?
C6 C5 1.509(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C2 1.460(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C4 1.497(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
I1S C1S 2.136(7) . ?
I3S C1S 2.137(7) . ?
I2S C1S 2.154(7) . ?
C1S H1SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2 ?
N1 Pt1 Cl1 89.4(2) . 2 ?
N1 Pt1 Cl1 90.6(2) 2 2 ?
N1 Pt1 Cl1 90.6(2) . . ?
N1 Pt1 Cl1 89.4(2) 2 . ?
Cl1 Pt1 Cl1 180.0 2 . ?
C4 C3 C2 110.7(6) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C1 N2 179.0(9) . . ?
C1 N1 Pt1 177.1(6) . . ?
N2 C6 C5 109.2(6) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C1 N2 C2 121.6(6) . . ?
C1 N2 C6 121.0(5) . . ?
C2 N2 C6 116.9(5) . . ?
N2 C2 C3 108.8(7) . . ?
N2 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C6 C5 C4 112.1(7) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C4 C3 110.9(6) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
I2S C1S I1S 112.4(3) . . ?
I2S C1S I3S 113.4(3) . . ?
I1S C1S I3S 111.0(3) . . ?
I2S C1S H1SA 106.5 . . ?
I1S C1S H1SA 106.5 . . ?
I3S C1S H1SA 106.5 . . ?

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
C5 C6 N2 C1 -131.0(8) . . . . ?
C5 C6 N2 C2 56.4(10) . . . . ?
C1 N2 C2 C3 130.9(8) . . . . ?
C6 N2 C2 C3 -56.5(9) . . . . ?
C4 C3 C2 N2 53.1(9) . . . . ?
N2 C6 C5 C4 -53.7(9) . . . . ?
C6 C5 C4 C3 54.9(10) . . . . ?
C2 C3 C4 C5 -54.5(10) . . . . ?

_refine_diff_density_max         2.223
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.272

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_0exp_dantemp300
_database_code_depnum_ccdc_archive 'CCDC 1446658'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C14 H22 Cl2 I6 N4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1806(11)
_cell_length_b                   9.3566(9)
_cell_length_c                   10.3153(10)
_cell_angle_alpha                114.930(9)
_cell_angle_beta                 99.180(10)
_cell_angle_gamma                108.364(10)
_cell_volume                     717.26(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      30.1400
_cell_measurement_theta_min      2.6494
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5354
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.207
_diffrn_reflns_theta_min         2.655
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031  -77.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031  -99.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031 -178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000 -180.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070004000
_diffrn_orient_matrix_UB_12      -0.0356457000
_diffrn_orient_matrix_UB_13      0.0480013000
_diffrn_orient_matrix_UB_21      -0.0800838000
_diffrn_orient_matrix_UB_22      -0.0119571000
_diffrn_orient_matrix_UB_23      0.0005419000
_diffrn_orient_matrix_UB_31      -0.0320750000
_diffrn_orient_matrix_UB_32      -0.0844594000
_diffrn_orient_matrix_UB_33      -0.0647707000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2422
_reflns_number_total             3528
_reflns_odcompleteness_completeness 97.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.5000 0.04914(16) Uani 1 2 d S T P . .
I1S I 0.95125(7) 0.66159(7) 0.92159(7) 0.05858(19) Uani 1 1 d . . . . .
I2S I 1.33241(8) 0.64454(8) 0.91362(8) 0.0685(2) Uani 1 1 d . . . . .
I3S I 1.31676(9) 1.03724(8) 1.16624(9) 0.0769(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5613(3) 0.4858(3) 0.7216(3) 0.0590(6) Uani 1 1 d . . . . .
N1 N 0.2664(8) 0.3798(9) 0.4627(8) 0.057(2) Uani 1 1 d . . . . .
N2 N -0.0229(8) 0.2143(9) 0.4104(9) 0.066(2) Uani 1 1 d . . . . .
C1S C 1.2035(10) 0.7611(10) 1.0497(10) 0.055(2) Uani 1 1 d . . . . .
H1S H 1.2057 0.7275 1.1277 0.066 Uiso 1 1 calc R . . . .
C1 C 0.1314(10) 0.3024(10) 0.4375(9) 0.046(2) Uani 1 1 d . . . . .
C6 C -0.1192(12) 0.0438(13) 0.2718(12) 0.085(4) Uani 1 1 d . . . . .
H6A H -0.0472 0.0006 0.2248 0.103 Uiso 1 1 calc R . . . .
H6B H -0.1907 0.0545 0.1998 0.103 Uiso 1 1 calc R . . . .
C2 C -0.1093(12) 0.2885(12) 0.5016(13) 0.073(3) Uani 1 1 d . . . . .
H2A H -0.1808 0.3162 0.4459 0.088 Uiso 1 1 calc R . . . .
H2B H -0.0322 0.3960 0.5931 0.088 Uiso 1 1 calc R . . . .
C4 C -0.3143(13) -0.0174(13) 0.4032(14) 0.082(3) Uani 1 1 d . . . . .
H4A H -0.3626 -0.0984 0.4362 0.098 Uiso 1 1 calc R . . . .
H4B H -0.4020 -0.0129 0.3410 0.098 Uiso 1 1 calc R . . . .
C5 C -0.2169(13) -0.0784(13) 0.3135(13) 0.081(3) Uani 1 1 d . . . . .
H5A H -0.2894 -0.1870 0.2209 0.098 Uiso 1 1 calc R . . . .
H5B H -0.1435 -0.1034 0.3703 0.098 Uiso 1 1 calc R . . . .
C3 C -0.2075(14) 0.1658(15) 0.5436(13) 0.088(4) Uani 1 1 d . . . . .
H3A H -0.2771 0.2117 0.5926 0.106 Uiso 1 1 calc R . . . .
H3B H -0.1348 0.1564 0.6158 0.106 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 2.335(3) 2_666 ?
Pt1 Cl1 2.335(3) . ?
Pt1 N1 1.965(7) 2_666 ?
Pt1 N1 1.965(7) . ?
I1S C1S 2.145(9) . ?
I2S C1S 2.148(8) . ?
I3S C1S 2.119(8) . ?
N1 C1 1.141(10) . ?
N2 C1 1.307(10) . ?
N2 C6 1.468(10) . ?
N2 C2 1.425(10) . ?
C1S H1S 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.479(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.488(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.457(13) . ?
C4 C3 1.547(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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 Cl1 180.0 . 2_666 ?
N1 Pt1 Cl1 90.6(3) . 2_666 ?
N1 Pt1 Cl1 89.4(3) . . ?
N1 Pt1 Cl1 89.4(3) 2_666 2_666 ?
N1 Pt1 Cl1 90.6(3) 2_666 . ?
N1 Pt1 N1 180.0(5) 2_666 . ?
C1 N1 Pt1 176.6(7) . . ?
C1 N2 C6 120.7(7) . . ?
C1 N2 C2 121.6(7) . . ?
C2 N2 C6 117.1(8) . . ?
I1S C1S I2S 112.3(4) . . ?
I1S C1S H1S 106.6 . . ?
I2S C1S H1S 106.6 . . ?
I3S C1S I1S 111.1(4) . . ?
I3S C1S I2S 113.2(4) . . ?
I3S C1S H1S 106.6 . . ?
N1 C1 N2 179.3(10) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
N2 C6 C5 108.5(9) . . ?
H6A C6 H6B 108.4 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 C3 110.9(8) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.6(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 C6 115.3(9) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C2 C3 C4 111.8(9) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446659'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C8 H14 Cl2 I6 N4 Pt'
_chemical_formula_weight         1193.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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                   9.2555(4)
_cell_length_b                   9.6136(4)
_cell_length_c                   15.3533(7)
_cell_angle_alpha                81.5317(9)
_cell_angle_beta                 75.7689(9)
_cell_angle_gamma                65.7138(8)
_cell_volume                     1205.36(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    583
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.289
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    13.725
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19998
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6397
_reflns_number_gt                5361
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0353P)²+1.8847P] 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         6397
_refine_ls_number_parameters     206
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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 0.5000 0.5000 0.0000 0.02014(8) Uani 1 2 d S . P . .
Cl1 Cl 0.23970(17) 0.58364(16) 0.08531(10) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.5413(6) 0.6517(6) 0.0514(4) 0.0247(11) Uani 1 1 d . . . . .
C1 C 0.5737(8) 0.7373(7) 0.0786(4) 0.0233(12) Uani 1 1 d . . . . .
N2 N 0.6140(6) 0.8343(6) 0.1084(4) 0.0308(13) Uani 1 1 d D . . . .
C2 C 0.775(2) 0.787(4) 0.128(2) 0.029(4) Uani 0.54(5) 1 d D U P A 1
H2A H 0.8361 0.6775 0.1193 0.043 Uiso 0.54(5) 1 calc R U P A 1
H2B H 0.7642 0.8070 0.1909 0.043 Uiso 0.54(5) 1 calc R U P A 1
H2C H 0.8332 0.8448 0.0880 0.043 Uiso 0.54(5) 1 calc R U P A 1
C3 C 0.507(3) 0.9967(13) 0.112(2) 0.023(3) Uani 0.54(5) 1 d D U P A 1
H3A H 0.4320 1.0209 0.0715 0.035 Uiso 0.54(5) 1 calc R U P A 1
H3B H 0.5728 1.0584 0.0924 0.035 Uiso 0.54(5) 1 calc R U P A 1
H3C H 0.4464 1.0196 0.1734 0.035 Uiso 0.54(5) 1 calc R U P A 1
C2' C 0.762(3) 0.771(5) 0.146(2) 0.029(4) Uani 0.46(5) 1 d D . P A 2
H2'A H 0.8515 0.7030 0.1029 0.043 Uiso 0.46(5) 1 calc R U P A 2
H2'B H 0.7437 0.7138 0.2026 0.043 Uiso 0.46(5) 1 calc R U P A 2
H2'C H 0.7890 0.8549 0.1562 0.043 Uiso 0.46(5) 1 calc R U P A 2
C3' C 0.494(3) 0.984(2) 0.139(2) 0.023(3) Uani 0.46(5) 1 d D . P A 2
H3'A H 0.4024 1.0162 0.1089 0.035 Uiso 0.46(5) 1 calc R U P A 2
H3'B H 0.5437 1.0592 0.1241 0.035 Uiso 0.46(5) 1 calc R U P A 2
H3'C H 0.4552 0.9769 0.2042 0.035 Uiso 0.46(5) 1 calc R U P A 2
Pt1A Pt 0.5000 0.0000 0.5000 0.02076(8) Uani 1 2 d S . P . .
Cl1A Cl 0.59793(18) -0.12195(18) 0.36525(10) 0.0228(3) Uani 1 1 d . . . . .
N1A N 0.6720(7) 0.0782(6) 0.4686(4) 0.0237(11) Uani 1 1 d . . . . .
C1A C 0.7671(8) 0.1310(7) 0.4446(4) 0.0231(12) Uani 1 1 d . . . . .
N2A N 0.8755(7) 0.1896(6) 0.4214(4) 0.0271(12) Uani 1 1 d . . . . .
C2A C 0.8265(9) 0.3562(8) 0.4143(5) 0.0321(15) Uani 1 1 d . . . . .
H2AA H 0.7129 0.4053 0.4447 0.048 Uiso 1 1 calc R U . . .
H2AB H 0.8391 0.3915 0.3508 0.048 Uiso 1 1 calc R U . . .
H2AC H 0.8947 0.3830 0.4429 0.048 Uiso 1 1 calc R U . . .
C3A C 1.0407(8) 0.0952(9) 0.3769(5) 0.0357(16) Uani 1 1 d . . . . .
H3AA H 1.0554 -0.0125 0.3839 0.054 Uiso 1 1 calc R U . . .
H3AB H 1.1189 0.1087 0.4044 0.054 Uiso 1 1 calc R U . . .
H3AC H 1.0582 0.1265 0.3128 0.054 Uiso 1 1 calc R U . . .
C1S C 0.9388(8) 0.1968(7) 0.1067(4) 0.0265(13) Uani 1 1 d . . . . .
H1SA H 0.9082 0.2225 0.0465 0.032 Uiso 1 1 calc R U . . .
I1S I 0.71722(5) 0.24240(5) 0.20570(3) 0.02888(10) Uani 1 1 d . . . . .
I2S I 1.06232(5) 0.33781(5) 0.11635(3) 0.02787(10) Uani 1 1 d . . . . .
I3S I 1.09177(5) -0.04150(5) 0.11008(3) 0.02720(10) Uani 1 1 d . . . . .
C2S C 0.2592(8) 0.5587(8) 0.3119(5) 0.0281(14) Uani 1 1 d . . . . .
H2SA H 0.2861 0.5429 0.2459 0.034 Uiso 1 1 calc R U . . .
I4S I 0.39182(5) 0.68461(5) 0.33190(3) 0.02610(10) Uani 1 1 d . . . . .
I5S I 0.33508(5) 0.33628(5) 0.37849(4) 0.03414(11) Uani 1 1 d . . . . .
I6S I 0.00116(5) 0.68320(5) 0.34733(3) 0.02728(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.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.961(5) . ?
Pt1 N1 1.961(5) 2_665 ?
Pt1 Cl1 2.3090(14) 2_665 ?
Pt1 Cl1 2.3090(14) . ?
N1 C1 1.142(8) . ?
C1 N2 1.310(8) . ?
N2 C3 1.464(9) . ?
N2 C2 1.467(9) . ?
N2 C3' 1.468(9) . ?
N2 C2' 1.473(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
Pt1A N1A 1.957(5) . ?
Pt1A N1A 1.957(5) 2_656 ?
Pt1A Cl1A 2.3226(14) . ?
Pt1A Cl1A 2.3226(14) 2_656 ?
N1A C1A 1.150(8) . ?
C1A N2A 1.297(8) . ?
N2A C3A 1.468(9) . ?
N2A C2A 1.469(8) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1S I2S 2.141(6) . ?
C1S I3S 2.142(7) . ?
C1S I1S 2.153(7) . ?
C1S H1SA 1.0000 . ?
C2S I4S 2.141(7) . ?
C2S I5S 2.141(7) . ?
C2S I6S 2.153(7) . ?
C2S H2SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.00(16) . 2_665 ?
N1 Pt1 Cl1 89.96(16) . 2_665 ?
N1 Pt1 Cl1 90.04(16) 2_665 2_665 ?
N1 Pt1 Cl1 90.04(16) . . ?
N1 Pt1 Cl1 89.96(16) 2_665 . ?
Cl1 Pt1 Cl1 180.0 2_665 . ?
C1 N1 Pt1 176.3(6) . . ?
N1 C1 N2 178.7(8) . . ?
C1 N2 C3 120.7(12) . . ?
C1 N2 C2 120.7(16) . . ?
C3 N2 C2 118.1(19) . . ?
C1 N2 C3' 121.9(15) . . ?
C1 N2 C2' 117.3(18) . . ?
C3' N2 C2' 116(2) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C2' H2'A 109.5 . . ?
N2 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
N2 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
N2 C3' H3'A 109.5 . . ?
N2 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
N2 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1A Pt1A N1A 180.0 . 2_656 ?
N1A Pt1A Cl1A 89.88(16) . . ?
N1A Pt1A Cl1A 90.12(16) 2_656 . ?
N1A Pt1A Cl1A 90.12(16) . 2_656 ?
N1A Pt1A Cl1A 89.88(16) 2_656 2_656 ?
Cl1A Pt1A Cl1A 180.0 . 2_656 ?
C1A N1A Pt1A 174.4(5) . . ?
N1A C1A N2A 177.2(7) . . ?
C1A N2A C3A 119.4(6) . . ?
C1A N2A C2A 120.3(6) . . ?
C3A N2A C2A 117.9(6) . . ?
N2A C2A H2AA 109.5 . . ?
N2A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N2A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N2A C3A H3AA 109.5 . . ?
N2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
I2S C1S I3S 112.3(3) . . ?
I2S C1S I1S 112.9(3) . . ?
I3S C1S I1S 110.9(3) . . ?
I2S C1S H1SA 106.7 . . ?
I3S C1S H1SA 106.7 . . ?
I1S C1S H1SA 106.7 . . ?
I4S C2S I5S 111.7(3) . . ?
I4S C2S I6S 112.5(3) . . ?
I5S C2S I6S 112.1(3) . . ?
I4S C2S H2SA 106.7 . . ?
I5S C2S H2SA 106.7 . . ?
I6S C2S H2SA 106.7 . . ?


_refine_diff_density_max         1.672
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.217



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446660'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C6 H12 Cl2 N4 Pt), 2(C H Cl1.50 I1.50), 2(C H I3)'
_chemical_formula_sum            'C16 H28 Cl7 I9 N8 Pt2'
_chemical_formula_weight         2112.89

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      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                   9.2558(6)
_cell_length_b                   9.3667(7)
_cell_length_c                   15.2697(11)
_cell_angle_alpha                75.799(6)
_cell_angle_beta                 81.826(6)
_cell_angle_gamma                65.210(7)
_cell_volume                     1163.95(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    684
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.014
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    12.395
_shelx_estimated_absorpt_T_min   0.160
_shelx_estimated_absorpt_T_max   0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20329
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         29.790
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5932
_reflns_number_gt                5152
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0150P)²+3.0280P] 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         5932
_refine_ls_number_parameters     224
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.486
_refine_ls_shift/su_max          0.005
_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 0.5000 0.5000 0.5000 0.01799(7) Uani 1 2 d S . P . .
Pt1A Pt 1.0000 0.5000 1.0000 0.03944(10) Uani 1 2 d S U P . .
I1S I 0.80609(4) 0.61072(4) 0.67384(2) 0.02172(8) Uani 1 1 d . . . . .
I3S I 0.80715(4) 0.99764(4) 0.65895(2) 0.02468(8) Uani 1 1 d . . . . .
I2S I 1.16993(5) 0.65986(4) 0.63559(3) 0.03243(9) Uani 1 1 d . . . . .
Cl1 Cl 0.62884(18) 0.39562(16) 0.63402(8) 0.0267(3) Uani 1 1 d . . . . .
Cl1A Cl 0.9071(3) 0.7629(2) 0.92210(10) 0.0495(4) Uani 1 1 d . U . . .
N1 N 0.4144(5) 0.3327(5) 0.5305(3) 0.0222(9) Uani 1 1 d . . . . .
N2 N 0.2910(6) 0.1393(5) 0.5758(3) 0.0249(10) Uani 1 1 d . . . . .
N1A N 0.8394(7) 0.4623(7) 0.9482(4) 0.0415(13) Uani 1 1 d . U . . .
C1S C 0.9348(6) 0.7414(6) 0.6972(3) 0.0228(11) Uani 1 1 d . . . . .
H1S H 0.9475 0.7160 0.7640 0.027 Uiso 1 1 calc R U . . .
C1 C 0.3561(6) 0.2426(6) 0.5535(3) 0.0207(10) Uani 1 1 d . . . . .
C3 C 0.1162(7) 0.1961(7) 0.5813(4) 0.0317(13) Uani 1 1 d . . . . .
H3A H 0.0785 0.1850 0.6449 0.047 Uiso 1 1 calc R U . . .
H3B H 0.0850 0.1319 0.5520 0.047 Uiso 1 1 calc R U . . .
H3C H 0.0687 0.3094 0.5507 0.047 Uiso 1 1 calc R U . . .
C1A C 0.7481(8) 0.4320(8) 0.9224(4) 0.0358(14) Uani 1 1 d . U . . .
N2A N 0.6436(7) 0.3951(7) 0.8954(4) 0.0447(13) Uani 1 1 d . U . . .
C2 C 0.3868(8) -0.0289(7) 0.6165(4) 0.0337(14) Uani 1 1 d . . . . .
H2A H 0.5002 -0.0493 0.6072 0.050 Uiso 1 1 calc R U . . .
H2B H 0.3646 -0.1002 0.5880 0.050 Uiso 1 1 calc R U . . .
H2C H 0.3595 -0.0493 0.6815 0.050 Uiso 1 1 calc R U . . .
C2A C 0.6943(11) 0.2349(10) 0.8756(6) 0.064(2) Uani 1 1 d . U . . .
H2AA H 0.6954 0.2444 0.8102 0.097 Uiso 1 1 calc R U . . .
H2AB H 0.6198 0.1869 0.9060 0.097 Uiso 1 1 calc R U . . .
H2AC H 0.8014 0.1666 0.8973 0.097 Uiso 1 1 calc R U . . .
C3A C 0.4906(10) 0.5157(10) 0.8677(5) 0.057(2) Uani 1 1 d . U . . .
H3AA H 0.4719 0.6143 0.8873 0.086 Uiso 1 1 calc R U . . .
H3AB H 0.4077 0.4772 0.8951 0.086 Uiso 1 1 calc R U . . .
H3AC H 0.4876 0.5379 0.8017 0.086 Uiso 1 1 calc R U . . .
C2S C 0.2906(7) 1.0668(7) 0.8884(4) 0.0364(15) Uani 1 1 d D . . . .
H2S H 0.2621 1.0992 0.9483 0.044 Uiso 1 1 calc R U . A 1
I4S I 0.5399(2) 0.89948(19) 0.89515(13) 0.0290(3) Uani 0.5 1 d D . P B 1
I5S I 0.2523(4) 1.2798(3) 0.7934(2) 0.0267(4) Uani 0.5 1 d D . P B 1
I6S I 0.1411(3) 0.9441(3) 0.88189(11) 0.0335(3) Uani 0.5 1 d D . P B 1
Cl1S Cl 0.4915(8) 0.9464(8) 0.8811(6) 0.0399(15) Uani 0.5 1 d D . P B 2
Cl2S Cl 0.253(2) 1.2448(13) 0.7985(10) 0.040(2) Uani 0.5 1 d D . P B 2
Cl3S Cl 0.1703(11) 0.9750(11) 0.8690(6) 0.0498(16) Uani 0.5 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.969(4) . ?
Pt1 N1 1.969(4) 2_666 ?
Pt1 Cl1 2.3022(13) 2_666 ?
Pt1 Cl1 2.3023(13) . ?
Pt1A N1A 1.968(6) . ?
Pt1A N1A 1.968(6) 2_767 ?
Pt1A Cl1A 2.3017(17) . ?
Pt1A Cl1A 2.3017(17) 2_767 ?
I1S C1S 2.146(5) . ?
I3S C1S 2.151(5) . ?
I2S C1S 2.140(5) . ?
N1 C1 1.144(6) . ?
N2 C1 1.298(6) . ?
N2 C2 1.470(7) . ?
N2 C3 1.473(7) . ?
N1A C1A 1.140(8) . ?
C1S H1S 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1A N2A 1.300(8) . ?
N2A C3A 1.434(9) . ?
N2A C2A 1.467(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2S Cl1S 1.728(8) . ?
C2S Cl3S 1.757(8) . ?
C2S Cl2S 1.820(12) . ?
C2S I5S 2.084(6) . ?
C2S I6S 2.161(5) . ?
C2S I4S 2.179(6) . ?
C2S H2S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.00(11) . 2_666 ?
N1 Pt1 Cl1 90.39(13) . 2_666 ?
N1 Pt1 Cl1 89.61(13) 2_666 2_666 ?
N1 Pt1 Cl1 89.61(13) . . ?
N1 Pt1 Cl1 90.39(13) 2_666 . ?
Cl1 Pt1 Cl1 180.00(7) 2_666 . ?
N1A Pt1A N1A 180.0(3) . 2_767 ?
N1A Pt1A Cl1A 91.06(17) . . ?
N1A Pt1A Cl1A 88.94(17) 2_767 . ?
N1A Pt1A Cl1A 88.94(17) . 2_767 ?
N1A Pt1A Cl1A 91.06(17) 2_767 2_767 ?
Cl1A Pt1A Cl1A 180.0 . 2_767 ?
C1 N1 Pt1 174.1(4) . . ?
C1 N2 C2 119.9(5) . . ?
C1 N2 C3 119.8(5) . . ?
C2 N2 C3 118.6(4) . . ?
C1A N1A Pt1A 175.6(5) . . ?
I2S C1S I1S 111.1(2) . . ?
I2S C1S I3S 112.4(2) . . ?
I1S C1S I3S 112.8(2) . . ?
I2S C1S H1S 106.7 . . ?
I1S C1S H1S 106.7 . . ?
I3S C1S H1S 106.7 . . ?
N1 C1 N2 177.3(5) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1A C1A N2A 178.3(7) . . ?
C1A N2A C3A 121.1(6) . . ?
C1A N2A C2A 118.9(6) . . ?
C3A N2A C2A 118.8(6) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2A C2A H2AA 109.5 . . ?
N2A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N2A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N2A C3A H3AA 109.5 . . ?
N2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Cl1S C2S Cl3S 112.6(5) . . ?
Cl1S C2S Cl2S 107.3(7) . . ?
Cl3S C2S Cl2S 106.2(6) . . ?
I5S C2S I6S 116.3(3) . . ?
I5S C2S I4S 113.4(3) . . ?
I6S C2S I4S 110.5(3) . . ?
I5S C2S H2S 105.2 . . ?
I6S C2S H2S 105.2 . . ?
I4S C2S H2S 105.2 . . ?

_refine_diff_density_max         1.699
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.174

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446661'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Br2 N4 Pt'
_chemical_formula_sum            'C6 H12 Br2 N4 Pt'
_chemical_formula_weight         495.11

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

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

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

_cell_length_a                   5.7573(4)
_cell_length_b                   11.8165(6)
_cell_length_c                   9.2197(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.047(8)
_cell_angle_gamma                90
_cell_volume                     596.37(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    72
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    18.430
_shelx_estimated_absorpt_T_min   0.073
_shelx_estimated_absorpt_T_max   0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5150
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         30.120
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1593
_reflns_number_gt                1304
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0260P)²] 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         1593
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.0000 0.5000 0.5000 0.01181(11) Uani 1 2 d S . P . .
Br1 Br 0.18597(11) 0.58461(5) 0.32209(7) 0.01895(15) Uani 1 1 d . . . . .
N1 N 0.2369(9) 0.5757(4) 0.6730(6) 0.0174(11) Uani 1 1 d . . . . .
N2 N 0.5504(9) 0.6377(4) 0.9046(6) 0.0170(11) Uani 1 1 d . . . . .
C1 C 0.3842(11) 0.6073(5) 0.7790(7) 0.0149(13) Uani 1 1 d . . . . .
C2 C 0.4768(12) 0.6517(6) 1.0430(8) 0.0242(15) Uani 1 1 d . . . . .
H2A H 0.4118 0.7282 1.0450 0.036 Uiso 1 1 calc R U . . .
H2B H 0.6189 0.6404 1.1335 0.036 Uiso 1 1 calc R U . . .
H2C H 0.3507 0.5959 1.0426 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7683(11) 0.6986(6) 0.8984(8) 0.0262(16) Uani 1 1 d . . . . .
H3A H 0.8136 0.6729 0.8098 0.039 Uiso 1 1 calc R U . . .
H3B H 0.9032 0.6836 0.9918 0.039 Uiso 1 1 calc R U . . .
H3C H 0.7342 0.7800 0.8896 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.964(5) 3_566 ?
Pt1 N1 1.964(5) . ?
Pt1 Br1 2.4340(6) 3_566 ?
Pt1 Br1 2.4341(6) . ?
N1 C1 1.140(8) . ?
N2 C1 1.304(8) . ?
N2 C3 1.462(7) . ?
N2 C2 1.474(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
N1 Pt1 N1 180.0(3) 3_566 . ?
N1 Pt1 Br1 91.17(14) 3_566 3_566 ?
N1 Pt1 Br1 88.83(14) . 3_566 ?
N1 Pt1 Br1 88.83(14) 3_566 . ?
N1 Pt1 Br1 91.17(14) . . ?
Br1 Pt1 Br1 180.0 3_566 . ?
C1 N1 Pt1 172.0(5) . . ?
C1 N2 C3 120.3(5) . . ?
C1 N2 C2 118.1(5) . . ?
C3 N2 C2 117.3(5) . . ?
N1 C1 N2 176.4(7) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         1.988
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.288

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446662'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Br2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C8 H14 Br2 I6 N4 Pt'
_chemical_formula_weight         1282.54

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'
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'
Br Br -0.2901 2.4595 '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                   9.2800(6)
_cell_length_b                   9.8201(6)
_cell_length_c                   15.7209(10)
_cell_angle_alpha                81.0370(13)
_cell_angle_beta                 75.8368(13)
_cell_angle_gamma                65.7179(12)
_cell_volume                     1263.74(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    556
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.370
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    16.041
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15799
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.338
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6724
_reflns_number_gt                5849
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0484P)²+1.4806P] 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         6724
_refine_ls_number_parameters     206
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.5000 0.5000 0.0000 0.01981(8) Uani 1 2 d S . P . .
Br1 Br 0.22846(8) 0.58158(7) 0.09197(4) 0.02097(13) Uani 1 1 d . . . . .
N1 N 0.5414(7) 0.6484(6) 0.0493(4) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.5701(8) 0.7348(8) 0.0765(5) 0.0253(14) Uani 1 1 d . . . . .
N2 N 0.6077(7) 0.8299(6) 0.1066(4) 0.0310(14) Uani 1 1 d D . . . .
C2 C 0.7698(18) 0.798(4) 0.120(2) 0.032(4) Uani 0.49(5) 1 d D U P A 1
H2A H 0.8414 0.6954 0.1043 0.049 Uiso 0.49(5) 1 calc R U P A 1
H2B H 0.7647 0.8082 0.1817 0.049 Uiso 0.49(5) 1 calc R U P A 1
H2C H 0.8118 0.8684 0.0826 0.049 Uiso 0.49(5) 1 calc R U P A 1
C3 C 0.506(4) 0.9890(15) 0.113(2) 0.032(4) Uani 0.49(5) 1 d D U P A 1
H3A H 0.3988 1.0073 0.1025 0.048 Uiso 0.49(5) 1 calc R U P A 1
H3B H 0.5548 1.0473 0.0680 0.048 Uiso 0.49(5) 1 calc R U P A 1
H3C H 0.4944 1.0192 0.1711 0.048 Uiso 0.49(5) 1 calc R U P A 1
C2' C 0.761(2) 0.759(3) 0.1376(19) 0.032(4) Uani 0.51(5) 1 d D . P A 2
H2'A H 0.8078 0.6519 0.1290 0.049 Uiso 0.51(5) 1 calc R U P A 2
H2'B H 0.7412 0.7747 0.2003 0.049 Uiso 0.51(5) 1 calc R U P A 2
H2'C H 0.8361 0.8046 0.1043 0.049 Uiso 0.51(5) 1 calc R U P A 2
C3' C 0.481(3) 0.9749(19) 0.133(2) 0.032(4) Uani 0.51(5) 1 d D . P A 2
H3'A H 0.4076 1.0123 0.0913 0.048 Uiso 0.51(5) 1 calc R U P A 2
H3'B H 0.5302 1.0463 0.1323 0.048 Uiso 0.51(5) 1 calc R U P A 2
H3'C H 0.4206 0.9631 0.1920 0.048 Uiso 0.51(5) 1 calc R U P A 2
Pt1A Pt 0.5000 0.0000 0.5000 0.01933(8) Uani 1 2 d S . P . .
Br1A Br 0.59632(8) -0.11812(8) 0.35934(4) 0.02411(14) Uani 1 1 d . . . . .
N1A N 0.6746(7) 0.0733(6) 0.4706(4) 0.0248(12) Uani 1 1 d . . . . .
C1A C 0.7712(8) 0.1220(7) 0.4451(4) 0.0220(13) Uani 1 1 d . . . . .
N2A N 0.8820(7) 0.1784(7) 0.4212(4) 0.0268(12) Uani 1 1 d . . . . .
C2A C 0.8376(10) 0.3406(9) 0.4144(5) 0.0345(17) Uani 1 1 d . . . . .
H2AA H 0.7295 0.3894 0.4499 0.052 Uiso 1 1 calc R U . . .
H2AB H 0.8379 0.3781 0.3529 0.052 Uiso 1 1 calc R U . . .
H2AC H 0.9156 0.3629 0.4360 0.052 Uiso 1 1 calc R U . . .
C3A C 1.0426(9) 0.0850(9) 0.3733(5) 0.0331(16) Uani 1 1 d . . . . .
H3AA H 1.0578 -0.0207 0.3839 0.050 Uiso 1 1 calc R U . . .
H3AB H 1.1259 0.1003 0.3941 0.050 Uiso 1 1 calc R U . . .
H3AC H 1.0510 0.1130 0.3103 0.050 Uiso 1 1 calc R U . . .
C1S C 0.9180(9) 0.1966(8) 0.1113(5) 0.0279(15) Uani 1 1 d . . . . .
H1SA H 0.8848 0.2215 0.0530 0.034 Uiso 1 1 calc R U . . .
I1S I 0.70252(6) 0.24240(5) 0.21005(3) 0.03041(11) Uani 1 1 d . . . . .
I2S I 1.04687(6) 0.33346(5) 0.11669(3) 0.02900(11) Uani 1 1 d . . . . .
I3S I 1.07211(6) -0.03778(5) 0.11607(3) 0.02983(11) Uani 1 1 d . . . . .
C2S C 0.2556(9) 0.5516(7) 0.3193(5) 0.0266(14) Uani 1 1 d . . . . .
H2SA H 0.2846 0.5313 0.2557 0.032 Uiso 1 1 calc R U . . .
I4S I 0.39171(5) 0.67668(5) 0.33479(3) 0.02697(10) Uani 1 1 d . . . . .
I5S I 0.33269(6) 0.33599(5) 0.39070(4) 0.03464(12) Uani 1 1 d . . . . .
I6S I 0.00355(5) 0.67401(5) 0.34802(3) 0.02706(11) 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
Pt1 N1 1.958(6) 2_665 ?
Pt1 N1 1.958(6) . ?
Pt1 Br1 2.4494(6) . ?
Pt1 Br1 2.4494(6) 2_665 ?
N1 C1 1.152(9) . ?
C1 N2 1.306(9) . ?
N2 C3 1.461(9) . ?
N2 C3' 1.466(9) . ?
N2 C2 1.466(9) . ?
N2 C2' 1.471(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
Pt1A N1A 1.961(6) 2_656 ?
Pt1A N1A 1.961(6) . ?
Pt1A Br1A 2.4522(7) . ?
Pt1A Br1A 2.4522(7) 2_656 ?
N1A C1A 1.145(9) . ?
C1A N2A 1.312(9) . ?
N2A C2A 1.465(9) . ?
N2A C3A 1.473(10) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1S I1S 2.138(8) . ?
C1S I3S 2.154(7) . ?
C1S I2S 2.156(7) . ?
C1S H1SA 1.0000 . ?
C2S I6S 2.112(7) . ?
C2S I5S 2.159(7) . ?
C2S I4S 2.164(8) . ?
C2S H2SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 2_665 . ?
N1 Pt1 Br1 90.24(18) 2_665 . ?
N1 Pt1 Br1 89.76(18) . . ?
N1 Pt1 Br1 89.76(18) 2_665 2_665 ?
N1 Pt1 Br1 90.24(18) . 2_665 ?
Br1 Pt1 Br1 180.0 . 2_665 ?
C1 N1 Pt1 177.9(6) . . ?
N1 C1 N2 178.1(8) . . ?
C1 N2 C3 123.7(16) . . ?
C1 N2 C3' 119.1(16) . . ?
C1 N2 C2 123.7(13) . . ?
C3 N2 C2 111(2) . . ?
C1 N2 C2' 113.1(12) . . ?
C3' N2 C2' 124.6(19) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C2' H2'A 109.5 . . ?
N2 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
N2 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
N2 C3' H3'A 109.5 . . ?
N2 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
N2 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1A Pt1A N1A 180.0 2_656 . ?
N1A Pt1A Br1A 89.79(18) 2_656 . ?
N1A Pt1A Br1A 90.21(18) . . ?
N1A Pt1A Br1A 90.20(18) 2_656 2_656 ?
N1A Pt1A Br1A 89.80(18) . 2_656 ?
Br1A Pt1A Br1A 180.0 . 2_656 ?
C1A N1A Pt1A 172.6(6) . . ?
N1A C1A N2A 176.2(7) . . ?
C1A N2A C2A 120.9(6) . . ?
C1A N2A C3A 118.4(6) . . ?
C2A N2A C3A 117.6(6) . . ?
N2A C2A H2AA 109.5 . . ?
N2A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N2A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N2A C3A H3AA 109.5 . . ?
N2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
I1S C1S I3S 111.2(3) . . ?
I1S C1S I2S 112.9(3) . . ?
I3S C1S I2S 111.2(3) . . ?
I1S C1S H1SA 107.0 . . ?
I3S C1S H1SA 107.0 . . ?
I2S C1S H1SA 107.0 . . ?
I6S C2S I5S 113.6(3) . . ?
I6S C2S I4S 113.1(3) . . ?
I5S C2S I4S 110.5(3) . . ?
I6S C2S H2SA 106.3 . . ?
I5S C2S H2SA 106.3 . . ?
I4S C2S H2SA 106.3 . . ?


_refine_diff_density_max         1.794
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.237

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446663'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C12 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1249.72

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      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                   8.2473(6)
_cell_length_b                   8.7723(6)
_cell_length_c                   11.3779(6)
_cell_angle_alpha                104.013(5)
_cell_angle_beta                 98.930(5)
_cell_angle_gamma                116.223(7)
_cell_volume                     683.18(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    217
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.038
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    12.115
_shelx_estimated_absorpt_T_min   0.149
_shelx_estimated_absorpt_T_max   0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7562
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3982
_reflns_number_gt                3409
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0300P)²] 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         3982
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.0000 0.5000 0.5000 0.01457(7) Uani 1 2 d S . P . .
I2S I -0.02760(4) 0.58981(4) 0.17385(3) 0.01844(8) Uani 1 1 d . . . . .
I1S I -0.03066(5) 0.99163(4) 0.17539(3) 0.01918(8) Uani 1 1 d . . . . .
I3S I 0.36284(5) 0.94484(5) 0.13234(4) 0.02815(10) Uani 1 1 d . . . . .
Cl1 Cl -0.16292(16) 0.27335(16) 0.30236(11) 0.0168(2) Uani 1 1 d . . . . .
N1 N 0.2385(6) 0.5601(6) 0.4591(4) 0.0193(9) Uani 1 1 d . . . . .
N2 N 0.5134(6) 0.6112(6) 0.3821(4) 0.0229(10) Uani 1 1 d . . . . .
C1S C 0.0640(7) 0.8067(7) 0.0996(5) 0.0176(10) Uani 1 1 d . . . . .
H1S H 0.0024 0.7519 0.0056 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3706(7) 0.5894(7) 0.4246(5) 0.0196(10) Uani 1 1 d . . . . .
C4 C 0.4900(7) 0.4598(7) 0.2779(5) 0.0191(10) Uani 1 1 d . . . . .
H4A H 0.3895 0.3446 0.2792 0.023 Uiso 1 1 calc R U . . .
H4B H 0.6096 0.4562 0.2913 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4388(9) 0.4741(9) 0.1497(5) 0.0315(13) Uani 1 1 d . . . . .
H5A H 0.4177 0.3666 0.0833 0.047 Uiso 1 1 calc R U . . .
H5B H 0.5425 0.5830 0.1453 0.047 Uiso 1 1 calc R U . . .
H5C H 0.3229 0.4821 0.1371 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7022(8) 0.7807(8) 0.4358(6) 0.0313(13) Uani 1 1 d . . . . .
H2A H 0.7841 0.7686 0.5021 0.038 Uiso 1 1 calc R U . . .
H2B H 0.7628 0.7961 0.3677 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6891(10) 0.9434(9) 0.4915(6) 0.0404(16) Uani 1 1 d . . . . .
H3A H 0.5982 0.9495 0.4289 0.061 Uiso 1 1 calc R U . . .
H3B H 0.8138 1.0520 0.5158 0.061 Uiso 1 1 calc R U . . .
H3C H 0.6464 0.9370 0.5668 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.962(4) . ?
Pt1 N1 1.962(4) 2_566 ?
Pt1 Cl1 2.3132(12) . ?
Pt1 Cl1 2.3132(12) 2_566 ?
I2S C1S 2.147(5) . ?
I1S C1S 2.153(5) . ?
I3S C1S 2.130(5) . ?
N1 C1 1.158(7) . ?
N2 C1 1.296(7) . ?
N2 C4 1.466(6) . ?
N2 C2 1.492(7) . ?
C1S H1S 1.0000 . ?
C4 C5 1.505(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 C3 1.473(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
N1 Pt1 N1 180.0 . 2_566 ?
N1 Pt1 Cl1 89.39(13) . . ?
N1 Pt1 Cl1 90.61(13) 2_566 . ?
N1 Pt1 Cl1 90.61(13) . 2_566 ?
N1 Pt1 Cl1 89.39(13) 2_566 2_566 ?
Cl1 Pt1 Cl1 180.00(6) . 2_566 ?
C1 N1 Pt1 174.4(4) . . ?
C1 N2 C4 118.3(4) . . ?
C1 N2 C2 123.5(5) . . ?
C4 N2 C2 118.1(4) . . ?
I3S C1S I2S 112.3(2) . . ?
I3S C1S I1S 111.3(2) . . ?
I2S C1S I1S 110.5(2) . . ?
I3S C1S H1S 107.5 . . ?
I2S C1S H1S 107.5 . . ?
I1S C1S H1S 107.5 . . ?
N1 C1 N2 176.4(6) . . ?
N2 C4 C5 112.7(5) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C2 N2 112.7(5) . . ?
C3 C2 H2A 109.1 . . ?
N2 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         1.959
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.234

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446664'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C12 H18 Cl2 I6 N4 Pt'
_chemical_formula_weight         1245.69

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

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

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

_cell_length_a                   9.9496(3)
_cell_length_b                   9.35436(18)
_cell_length_c                   14.6232(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.295(2)
_cell_angle_gamma                90
_cell_volume                     1324.53(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    404
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    12.497
_shelx_estimated_absorpt_T_min   0.217
_shelx_estimated_absorpt_T_max   0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_T_max  0.284
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34242
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         34.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5325
_reflns_number_gt                4868
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0160P)²+1.9410P] 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         5325
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.0000 0.5000 0.01127(3) Uani 1 2 d S . P . .
I3S I 0.17021(2) 0.72772(2) 0.34343(2) 0.01679(4) Uani 1 1 d . . . . .
I1S I 0.16042(2) 0.34788(2) 0.35486(2) 0.01604(4) Uani 1 1 d . . . . .
I2S I 0.15438(2) 0.51643(2) 0.13723(2) 0.01547(4) Uani 1 1 d . . . . .
Cl1 Cl 0.26476(7) 0.03653(7) 0.44542(5) 0.01361(11) Uani 1 1 d . . . . .
N1 N 0.5414(3) 0.1809(3) 0.44406(18) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.6149(3) 0.4065(3) 0.3858(2) 0.0257(6) Uani 1 1 d . . . . .
C1S C 0.0957(3) 0.5344(3) 0.2691(2) 0.0149(5) Uani 1 1 d . . . . .
H1S H -0.0075 0.5375 0.2552 0.018 Uiso 1 1 calc R U . . .
C5 C 0.7614(3) 0.4428(3) 0.3902(2) 0.0197(6) Uani 1 1 d . . . . .
H5A H 0.8072 0.3678 0.3605 0.024 Uiso 1 1 calc R U . . .
H5B H 0.8137 0.4572 0.4558 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7472(4) 0.5815(4) 0.3346(3) 0.0289(7) Uani 1 1 d . . . . .
H4A H 0.8270 0.6450 0.3590 0.035 Uiso 1 1 calc R U . . .
H4B H 0.7421 0.5621 0.2674 0.035 Uiso 1 1 calc R U . . .
C1 C 0.5749(3) 0.2870(3) 0.4167(2) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.6165(4) 0.6486(4) 0.3472(3) 0.0352(9) Uani 1 1 d . . . . .
H3A H 0.5779 0.7136 0.2943 0.042 Uiso 1 1 calc R U . . .
H3B H 0.6328 0.7035 0.4066 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5193(4) 0.5246(4) 0.3496(4) 0.0460(13) Uani 1 1 d . . . . .
H2A H 0.4572 0.5448 0.3920 0.055 Uiso 1 1 calc R U . . .
H2B H 0.4630 0.5029 0.2860 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.964(2) . ?
Pt1 N1 1.964(2) 3_656 ?
Pt1 Cl1 2.3179(7) . ?
Pt1 Cl1 2.3179(7) 3_656 ?
I3S C1S 2.152(3) . ?
I1S C1S 2.158(3) . ?
I2S C1S 2.146(3) . ?
N1 C1 1.147(4) . ?
N2 C1 1.301(4) . ?
N2 C2 1.475(4) . ?
N2 C5 1.484(4) . ?
C1S H1S 1.0000 . ?
C5 C4 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.493(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C2 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 3_656 ?
N1 Pt1 Cl1 91.23(7) . . ?
N1 Pt1 Cl1 88.77(7) 3_656 . ?
N1 Pt1 Cl1 88.77(7) . 3_656 ?
N1 Pt1 Cl1 91.23(7) 3_656 3_656 ?
Cl1 Pt1 Cl1 180.0 . 3_656 ?
C1 N1 Pt1 174.7(3) . . ?
C1 N2 C2 123.0(3) . . ?
C1 N2 C5 123.9(3) . . ?
C2 N2 C5 113.0(2) . . ?
I2S C1S I3S 112.72(13) . . ?
I2S C1S I1S 110.62(12) . . ?
I3S C1S I1S 111.35(13) . . ?
I2S C1S H1S 107.3 . . ?
I3S C1S H1S 107.3 . . ?
I1S C1S H1S 107.3 . . ?
N2 C5 C4 101.7(3) . . ?
N2 C5 H5A 111.4 . . ?
C4 C5 H5A 111.4 . . ?
N2 C5 H5B 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C3 C4 C5 105.6(3) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C1 N2 179.0(3) . . ?
C4 C3 C2 105.0(3) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N2 C2 C3 102.7(3) . . ?
N2 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N2 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.193

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446665'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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      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                   9.1290(8)
_cell_length_b                   9.1612(8)
_cell_length_c                   10.0487(8)
_cell_angle_alpha                100.776(7)
_cell_angle_beta                 113.593(8)
_cell_angle_gamma                107.793(8)
_cell_volume                     685.70(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    215
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    12.074
_shelx_estimated_absorpt_T_min   0.197
_shelx_estimated_absorpt_T_max   0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_T_max  0.309
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5774
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         30.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3479
_reflns_number_gt                2917
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0160P)²] 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         3479
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 1.0000 1.0000 1.0000 0.01367(9) Uani 1 2 d S . P . .
I1S I 0.83775(5) 0.54755(5) 0.57805(5) 0.01585(11) Uani 1 1 d . . . . .
I2S I 0.85312(6) 0.16387(5) 0.58312(5) 0.01862(11) Uani 1 1 d . . . . .
I3S I 0.45735(6) 0.18170(5) 0.32736(5) 0.02009(11) Uani 1 1 d . . . . .
Cl1 Cl 1.0085(2) 0.93577(18) 0.77048(19) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.8807(7) 0.7670(7) 0.9634(7) 0.0189(13) Uani 1 1 d . . . . .
N2 N 0.7124(7) 0.4755(7) 0.9067(7) 0.0199(13) Uani 1 1 d . . . . .
C1S C 0.7397(8) 0.2940(7) 0.4456(7) 0.0143(13) Uani 1 1 d . . . . .
H1S H 0.7763 0.2899 0.3640 0.017 Uiso 1 1 calc R U . . .
C1 C 0.8031(9) 0.6298(8) 0.9364(8) 0.0166(14) Uani 1 1 d . . . . .
C6 C 0.5385(8) 0.3780(8) 0.7696(8) 0.0202(15) Uani 1 1 d . . . . .
H6A H 0.5467 0.2990 0.6940 0.024 Uiso 1 1 calc R U . . .
H6B H 0.4958 0.4508 0.7193 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4097(9) 0.2861(8) 0.8166(8) 0.0209(15) Uani 1 1 d . . . . .
H5A H 0.3899 0.3653 0.8814 0.025 Uiso 1 1 calc R U . . .
H5B H 0.2951 0.2129 0.7226 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7907(9) 0.3850(8) 0.9968(9) 0.0213(16) Uani 1 1 d . . . . .
H2A H 0.9042 0.4622 1.0903 0.026 Uiso 1 1 calc R U . . .
H2B H 0.8136 0.3077 0.9334 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4800(9) 0.1853(8) 0.9071(9) 0.0243(17) Uani 1 1 d . . . . .
H4A H 0.3989 0.1338 0.9440 0.029 Uiso 1 1 calc R U . . .
H4B H 0.4850 0.0967 0.8380 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6621(10) 0.2908(8) 1.0447(8) 0.0248(17) Uani 1 1 d . . . . .
H3A H 0.7082 0.2204 1.0965 0.030 Uiso 1 1 calc R U . . .
H3B H 0.6539 0.3698 1.1204 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.960(6) . ?
Pt1 N1 1.960(6) 2_777 ?
Pt1 Cl1 2.3098(17) . ?
Pt1 Cl1 2.3098(17) 2_777 ?
I1S C1S 2.142(6) . ?
I2S C1S 2.151(6) . ?
I3S C1S 2.141(6) . ?
N1 C1 1.153(8) . ?
N2 C1 1.305(8) . ?
N2 C6 1.463(8) . ?
N2 C2 1.463(8) . ?
C1S H1S 1.0000 . ?
C6 C5 1.518(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C4 1.516(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 C3 1.530(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C3 1.513(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2_777 ?
N1 Pt1 Cl1 91.03(19) . . ?
N1 Pt1 Cl1 88.97(19) 2_777 . ?
N1 Pt1 Cl1 88.97(19) . 2_777 ?
N1 Pt1 Cl1 91.03(19) 2_777 2_777 ?
Cl1 Pt1 Cl1 180.00(8) . 2_777 ?
C1 N1 Pt1 176.6(6) . . ?
C1 N2 C6 122.1(6) . . ?
C1 N2 C2 121.2(6) . . ?
C6 N2 C2 116.1(5) . . ?
I3S C1S I1S 110.4(3) . . ?
I3S C1S I2S 112.7(3) . . ?
I1S C1S I2S 112.5(3) . . ?
I3S C1S H1S 107.0 . . ?
I1S C1S H1S 107.0 . . ?
I2S C1S H1S 107.0 . . ?
N1 C1 N2 178.5(8) . . ?
N2 C6 C5 109.8(6) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C4 C5 C6 110.8(6) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C2 C3 108.5(6) . . ?
N2 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C3 C4 C5 111.1(6) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C3 C2 112.1(6) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.266

_shelxl_version_number           2014/6



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1446666'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1465(11)
_cell_length_b                   9.1681(11)
_cell_length_c                   10.0680(12)
_cell_angle_alpha                113.589(2)
_cell_angle_beta                 100.676(2)
_cell_angle_gamma                107.808(2)
_cell_volume                     689.33(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    391
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.068
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    12.010
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7188
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3318
_reflns_number_gt                2730
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0369P)²] 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         3318
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.0000 0.0000 0.0000 0.01630(9) Uani 1 2 d S . P . .
Cl1 Cl 0.06451(18) -0.0093(2) 0.22976(17) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.7092(9) 0.3363(9) -0.0462(8) 0.0252(15) Uani 1 1 d . . . . .
H3A H 0.7808 0.2910 -0.0966 0.030 Uiso 1 1 calc R U . . .
H3B H 0.6301 0.3428 -0.1230 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3686(8) 0.1967(8) 0.0633(7) 0.0165(12) Uani 1 1 d . . . . .
N1 N 0.2342(7) 0.1207(7) 0.0377(6) 0.0213(11) Uani 1 1 d . . . . .
C6 C 0.6211(8) 0.4623(9) 0.2315(8) 0.0275(15) Uani 1 1 d . . . . .
H6A H 0.7000 0.4549 0.3077 0.033 Uiso 1 1 calc R U . . .
H6B H 0.5473 0.5044 0.2806 0.033 Uiso 1 1 calc R U . . .
N2 N 0.5247(7) 0.2879(7) 0.0932(6) 0.0228(12) Uani 1 1 d . . . . .
C2 C 0.6164(8) 0.2109(8) 0.0025(8) 0.0214(13) Uani 1 1 d . . . . .
H2A H 0.5395 0.0975 -0.0903 0.026 Uiso 1 1 calc R U . . .
H2B H 0.6944 0.1888 0.0658 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7130(8) 0.5893(8) 0.1826(8) 0.0246(14) Uani 1 1 d . . . . .
H5A H 0.7853 0.7041 0.2759 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6331 0.6077 0.1174 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8151(8) 0.5223(9) 0.0935(8) 0.0270(15) Uani 1 1 d . . . . .
H4A H 0.9048 0.5191 0.1629 0.032 Uiso 1 1 calc R U . . .
H4B H 0.8652 0.6033 0.0563 0.032 Uiso 1 1 calc R U . . .
I1S I 0.45241(5) 0.16210(5) 0.42195(5) 0.01864(10) Uani 1 1 d . . . . .
I3S I 0.81828(5) 0.54256(5) 0.67274(5) 0.02335(11) Uani 1 1 d . . . . .
I2S I 0.83619(5) 0.14707(5) 0.41690(5) 0.02144(11) Uani 1 1 d . . . . .
C1S C 0.7064(8) 0.2587(8) 0.5537(7) 0.0191(13) Uani 1 1 d . . . . .
H1SA H 0.7103 0.2221 0.6350 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
Pt1 N1 1.967(5) . ?
Pt1 N1 1.967(5) 2 ?
Pt1 Cl1 2.3214(15) 2 ?
Pt1 Cl1 2.3215(15) . ?
C3 C4 1.546(9) . ?
C3 C2 1.514(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 N1 1.131(8) . ?
C1 N2 1.318(8) . ?
C6 N2 1.474(8) . ?
C6 C5 1.522(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C2 1.472(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C4 1.508(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
I1S C1S 2.144(6) . ?
I3S C1S 2.163(6) . ?
I2S C1S 2.139(6) . ?
C1S H1SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2 ?
N1 Pt1 Cl1 89.15(16) . 2 ?
N1 Pt1 Cl1 90.85(16) 2 2 ?
N1 Pt1 Cl1 90.85(16) . . ?
N1 Pt1 Cl1 89.15(16) 2 . ?
Cl1 Pt1 Cl1 180.0 2 . ?
C4 C3 C2 111.6(5) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N1 C1 N2 178.9(7) . . ?
C1 N1 Pt1 177.0(5) . . ?
N2 C6 C5 108.8(5) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C1 N2 C2 121.5(5) . . ?
C1 N2 C6 121.5(5) . . ?
C2 N2 C6 116.5(5) . . ?
N2 C2 C3 109.3(5) . . ?
N2 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C6 C5 C4 111.9(6) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C4 C3 111.0(6) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
I2S C1S I1S 112.6(3) . . ?
I2S C1S I3S 112.9(3) . . ?
I1S C1S I3S 109.8(3) . . ?
I2S C1S H1SA 107.1 . . ?
I1S C1S H1SA 107.1 . . ?
I3S C1S H1SA 107.1 . . ?

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
C5 C6 N2 C1 -131.5(7) . . . . ?
C5 C6 N2 C2 56.7(8) . . . . ?
C1 N2 C2 C3 131.8(7) . . . . ?
C6 N2 C2 C3 -56.4(8) . . . . ?
C4 C3 C2 N2 52.5(8) . . . . ?
N2 C6 C5 C4 -54.1(8) . . . . ?
C6 C5 C4 C3 54.3(8) . . . . ?
C2 C3 C4 C5 -53.6(8) . . . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.218

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_150
_database_code_depnum_ccdc_archive 'CCDC 1446667'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1680(15)
_cell_length_b                   9.1918(15)
_cell_length_c                   10.1090(16)
_cell_angle_alpha                113.897(3)
_cell_angle_beta                 100.373(3)
_cell_angle_gamma                107.948(3)
_cell_volume                     693.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    377
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    11.930
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7282
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3348
_reflns_number_gt                2623
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0369P)²] 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         3348
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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 0.0000 0.0000 0.0000 0.02128(10) Uani 1 2 d S . P . .
Cl1 Cl 0.0641(2) -0.0100(2) 0.22790(19) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.7094(10) 0.3386(10) -0.0457(8) 0.0345(18) Uani 1 1 d . . . . .
H3A H 0.7802 0.2934 -0.0974 0.041 Uiso 1 1 calc R U . . .
H3B H 0.6309 0.3471 -0.1203 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3702(9) 0.1973(8) 0.0638(8) 0.0242(15) Uani 1 1 d . . . . .
N1 N 0.2334(7) 0.1198(7) 0.0370(6) 0.0254(13) Uani 1 1 d . . . . .
C6 C 0.6214(9) 0.4619(10) 0.2308(9) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.6992 0.4535 0.3061 0.045 Uiso 1 1 calc R U . . .
H6B H 0.5485 0.5050 0.2805 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5234(7) 0.2872(8) 0.0928(7) 0.0320(15) Uani 1 1 d . . . . .
C2 C 0.6146(9) 0.2097(9) 0.0026(9) 0.0329(18) Uani 1 1 d . . . . .
H2A H 0.5379 0.0963 -0.0904 0.039 Uiso 1 1 calc R U . . .
H2B H 0.6920 0.1875 0.0654 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7144(9) 0.5885(9) 0.1846(9) 0.0314(17) Uani 1 1 d . . . . .
H5A H 0.6362 0.6098 0.1217 0.038 Uiso 1 1 calc R U . . .
H5B H 0.7884 0.7021 0.2785 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8136(9) 0.5189(10) 0.0932(10) 0.0364(18) Uani 1 1 d . . . . .
H4A H 0.9016 0.5129 0.1607 0.044 Uiso 1 1 calc R U . . .
H4B H 0.8658 0.6011 0.0581 0.044 Uiso 1 1 calc R U . . .
I1S I 0.45221(6) 0.16193(6) 0.42183(5) 0.02460(11) Uani 1 1 d . . . . .
I3S I 0.81820(6) 0.54150(6) 0.67171(6) 0.03192(13) Uani 1 1 d . . . . .
I2S I 0.83544(6) 0.14655(6) 0.41637(5) 0.02894(12) Uani 1 1 d . . . . .
C1S C 0.7057(8) 0.2574(8) 0.5513(7) 0.0220(14) Uani 1 1 d . . . . .
H1SA H 0.7093 0.2208 0.6321 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.964(5) 2 ?
Pt1 N1 1.964(5) . ?
Pt1 Cl1 2.3190(18) 2 ?
Pt1 Cl1 2.3190(18) . ?
C3 C4 1.512(10) . ?
C3 C2 1.544(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 N1 1.151(9) . ?
C1 N2 1.297(9) . ?
C6 N2 1.475(9) . ?
C6 C5 1.507(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C2 1.468(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C4 1.507(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
I1S C1S 2.145(7) . ?
I3S C1S 2.163(6) . ?
I2S C1S 2.126(6) . ?
C1S H1SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 2 . ?
N1 Pt1 Cl1 90.77(18) 2 2 ?
N1 Pt1 Cl1 89.23(18) . 2 ?
N1 Pt1 Cl1 89.23(18) 2 . ?
N1 Pt1 Cl1 90.77(18) . . ?
Cl1 Pt1 Cl1 180.0 2 . ?
C4 C3 C2 111.0(6) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C1 N2 178.5(8) . . ?
C1 N1 Pt1 176.7(6) . . ?
N2 C6 C5 109.6(6) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1 N2 C2 121.4(6) . . ?
C1 N2 C6 122.1(6) . . ?
C2 N2 C6 116.0(6) . . ?
N2 C2 C3 108.7(6) . . ?
N2 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C5 C6 111.6(6) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C4 C3 111.9(6) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
I2S C1S I1S 113.4(3) . . ?
I2S C1S I3S 112.9(3) . . ?
I1S C1S I3S 109.7(3) . . ?
I2S C1S H1SA 106.8 . . ?
I1S C1S H1SA 106.8 . . ?
I3S C1S H1SA 106.8 . . ?

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
C5 C6 N2 C1 -132.0(8) . . . . ?
C5 C6 N2 C2 56.7(9) . . . . ?
C1 N2 C2 C3 132.2(8) . . . . ?
C6 N2 C2 C3 -56.4(9) . . . . ?
C4 C3 C2 N2 53.4(9) . . . . ?
N2 C6 C5 C4 -53.3(9) . . . . ?
C6 C5 C4 C3 54.5(9) . . . . ?
C2 C3 C4 C5 -54.3(9) . . . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.214

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_200
_database_code_depnum_ccdc_archive 'CCDC 1446668'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1724(12)
_cell_length_b                   9.2419(12)
_cell_length_c                   10.1625(13)
_cell_angle_alpha                114.172(2)
_cell_angle_beta                 100.036(2)
_cell_angle_gamma                108.096(2)
_cell_volume                     700.48(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    215
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    11.819
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7371
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3378
_reflns_number_gt                2571
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0406P)²] 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         3378
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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 0.0000 0.0000 0.0000 0.03267(11) Uani 1 2 d S . P . .
Cl1 Cl 0.0632(2) -0.0107(2) 0.2255(2) 0.0402(4) Uani 1 1 d . . . . .
C3 C 0.7100(10) 0.3381(11) -0.0427(9) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.7815 0.2933 -0.0935 0.059 Uiso 1 1 calc R U . . .
H3B H 0.6318 0.3450 -0.1180 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3688(9) 0.1975(9) 0.0625(8) 0.0338(15) Uani 1 1 d . . . . .
N1 N 0.2335(7) 0.1208(7) 0.0369(7) 0.0381(14) Uani 1 1 d . . . . .
C6 C 0.6208(10) 0.4613(10) 0.2295(9) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.6980 0.4531 0.3045 0.064 Uiso 1 1 calc R U . . .
H6B H 0.5474 0.5038 0.2789 0.064 Uiso 1 1 calc R U . . .
N2 N 0.5233(8) 0.2866(8) 0.0917(7) 0.0465(17) Uani 1 1 d . . . . .
C2 C 0.6156(10) 0.2106(10) 0.0024(9) 0.0462(19) Uani 1 1 d . . . . .
H2A H 0.5396 0.0978 -0.0909 0.055 Uiso 1 1 calc R U . . .
H2B H 0.6921 0.1882 0.0647 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7134(10) 0.5866(10) 0.1854(9) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.7874 0.6993 0.2796 0.059 Uiso 1 1 calc R U . . .
H5B H 0.6356 0.6089 0.1242 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8131(10) 0.5189(11) 0.0926(10) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.8618 0.5997 0.0556 0.064 Uiso 1 1 calc R U . . .
H4B H 0.9036 0.5162 0.1594 0.064 Uiso 1 1 calc R U . . .
I1S I 0.45183(6) 0.16166(6) 0.42152(5) 0.03705(13) Uani 1 1 d . . . . .
I3S I 0.81790(7) 0.54017(6) 0.67015(6) 0.04741(15) Uani 1 1 d . . . . .
I2S I 0.83434(6) 0.14581(6) 0.41543(6) 0.04318(14) Uani 1 1 d . . . . .
C1S C 0.7035(9) 0.2588(9) 0.5515(8) 0.0330(15) Uani 1 1 d . . . . .
H1SA H 0.7064 0.2230 0.6320 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.967(6) . ?
Pt1 N1 1.967(6) 2 ?
Pt1 Cl1 2.3139(19) . ?
Pt1 Cl1 2.3139(19) 2 ?
C3 C4 1.504(11) . ?
C3 C2 1.515(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 N1 1.140(9) . ?
C1 N2 1.305(9) . ?
C6 N2 1.477(9) . ?
C6 C5 1.487(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C2 1.465(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 C4 1.514(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
I1S C1S 2.135(7) . ?
I3S C1S 2.147(7) . ?
I2S C1S 2.149(6) . ?
C1S H1SA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2 ?
N1 Pt1 Cl1 90.88(19) . . ?
N1 Pt1 Cl1 89.12(19) 2 . ?
N1 Pt1 Cl1 89.12(19) . 2 ?
N1 Pt1 Cl1 90.88(19) 2 2 ?
Cl1 Pt1 Cl1 180.0 . 2 ?
C4 C3 C2 112.7(7) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C1 N2 179.4(9) . . ?
C1 N1 Pt1 177.0(6) . . ?
N2 C6 C5 109.9(7) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1 N2 C2 122.1(6) . . ?
C1 N2 C6 121.7(6) . . ?
C2 N2 C6 115.7(6) . . ?
N2 C2 C3 108.7(6) . . ?
N2 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C6 C5 C4 112.3(7) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C3 C4 C5 111.5(7) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
I1S C1S I3S 110.7(3) . . ?
I1S C1S I2S 112.7(3) . . ?
I3S C1S I2S 112.5(3) . . ?
I1S C1S H1SA 106.8 . . ?
I3S C1S H1SA 106.8 . . ?
I2S C1S H1SA 106.8 . . ?

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
C5 C6 N2 C1 -131.4(8) . . . . ?
C5 C6 N2 C2 56.6(10) . . . . ?
C1 N2 C2 C3 132.1(8) . . . . ?
C6 N2 C2 C3 -55.9(10) . . . . ?
C4 C3 C2 N2 52.8(9) . . . . ?
N2 C6 C5 C4 -52.6(10) . . . . ?
C2 C3 C4 C5 -52.5(10) . . . . ?
C6 C5 C4 C3 52.3(10) . . . . ?

_refine_diff_density_max         1.926
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.185

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_250
_database_code_depnum_ccdc_archive 'CCDC 1446669'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1743(13)
_cell_length_b                   9.2939(12)
_cell_length_c                   10.2287(14)
_cell_angle_alpha                114.480(2)
_cell_angle_beta                 99.652(2)
_cell_angle_gamma                108.236(2)
_cell_volume                     707.88(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    323
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.988
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    11.695
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7400
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3410
_reflns_number_gt                2510
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0369P)²] 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         3410
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.0000 0.0000 0.0000 0.03771(12) Uani 1 2 d S . P . .
Cl1 Cl 0.0626(2) -0.0118(2) 0.2231(2) 0.0486(4) Uani 1 1 d . . . . .
C3 C 0.7100(11) 0.3364(11) -0.0423(9) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.7811 0.2921 -0.0921 0.073 Uiso 1 1 calc R U . . .
H3B H 0.6343 0.3449 -0.1156 0.073 Uiso 1 1 calc R U . . .
C1 C 0.3680(9) 0.1973(8) 0.0624(7) 0.0377(15) Uani 1 1 d . . . . .
N1 N 0.2340(7) 0.1206(7) 0.0373(7) 0.0461(15) Uani 1 1 d . . . . .
C6 C 0.6217(10) 0.4597(11) 0.2287(9) 0.070(3) Uani 1 1 d . . . . .
H6A H 0.6981 0.4498 0.3004 0.084 Uiso 1 1 calc R U . . .
H6B H 0.5503 0.5021 0.2795 0.084 Uiso 1 1 calc R U . . .
N2 N 0.5229(7) 0.2873(8) 0.0906(7) 0.0501(16) Uani 1 1 d . . . . .
C2 C 0.6149(10) 0.2113(10) 0.0019(10) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.5397 0.1001 -0.0902 0.069 Uiso 1 1 calc R U . . .
H2B H 0.6897 0.1887 0.0630 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7140(10) 0.5849(10) 0.1852(10) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.7865 0.6969 0.2776 0.074 Uiso 1 1 calc R U . . .
H5B H 0.6374 0.6051 0.1235 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8127(11) 0.5155(11) 0.0962(11) 0.065(2) Uani 1 1 d . . . . .
H4A H 0.8665 0.5964 0.0628 0.078 Uiso 1 1 calc R U . . .
H4B H 0.8981 0.5094 0.1626 0.078 Uiso 1 1 calc R U . . .
I1S I 0.45138(6) 0.16142(6) 0.42115(5) 0.04366(13) Uani 1 1 d . . . . .
I3S I 0.81740(7) 0.53871(6) 0.66832(6) 0.05747(16) Uani 1 1 d . . . . .
I2S I 0.83314(6) 0.14494(7) 0.41443(6) 0.05161(15) Uani 1 1 d . . . . .
C1S C 0.7023(8) 0.2584(8) 0.5499(8) 0.0393(15) Uani 1 1 d . . . . .
H1SA H 0.7046 0.2234 0.6291 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.969(6) 2 ?
Pt1 N1 1.969(6) . ?
Pt1 Cl1 2.3142(19) 2 ?
Pt1 Cl1 2.3142(19) . ?
C3 C4 1.510(12) . ?
C3 C2 1.500(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C1 N1 1.131(8) . ?
C1 N2 1.311(8) . ?
C6 N2 1.473(9) . ?
C6 C5 1.487(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N2 C2 1.461(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C5 C4 1.490(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
I1S C1S 2.132(7) . ?
I3S C1S 2.145(7) . ?
I2S C1S 2.148(7) . ?
C1S H1SA 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 2 . ?
N1 Pt1 Cl1 90.60(19) 2 2 ?
N1 Pt1 Cl1 89.40(19) . 2 ?
N1 Pt1 Cl1 89.40(19) 2 . ?
N1 Pt1 Cl1 90.60(19) . . ?
Cl1 Pt1 Cl1 180.0 2 . ?
C4 C3 C2 111.1(7) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C1 N2 179.3(9) . . ?
C1 N1 Pt1 176.7(6) . . ?
N2 C6 C5 109.5(7) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C1 N2 C2 122.0(6) . . ?
C1 N2 C6 122.0(6) . . ?
C2 N2 C6 115.2(6) . . ?
N2 C2 C3 109.0(6) . . ?
N2 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C6 C5 C4 110.6(7) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C3 C4 C5 112.4(7) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
I1S C1S I2S 112.8(3) . . ?
I1S C1S I3S 110.8(3) . . ?
I2S C1S I3S 112.5(3) . . ?
I1S C1S H1SA 106.8 . . ?
I2S C1S H1SA 106.8 . . ?
I3S C1S H1SA 106.8 . . ?

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
C5 C6 N2 C1 -132.1(8) . . . . ?
C5 C6 N2 C2 57.9(10) . . . . ?
C1 N2 C2 C3 133.2(8) . . . . ?
C6 N2 C2 C3 -56.8(10) . . . . ?
C4 C3 C2 N2 53.0(10) . . . . ?
N2 C6 C5 C4 -54.6(10) . . . . ?
C2 C3 C4 C5 -54.4(11) . . . . ?
C6 C5 C4 C3 55.0(11) . . . . ?

_refine_diff_density_max         1.525
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.169

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_300
_database_code_depnum_ccdc_archive 'CCDC 1446670'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74

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                   9.1580(14)
_cell_length_b                   9.3355(14)
_cell_length_c                   10.2955(16)
_cell_angle_alpha                114.801(3)
_cell_angle_beta                 99.221(3)
_cell_angle_gamma                108.383(3)
_cell_volume                     713.19(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    321
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    11.608
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7566
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3443
_reflns_number_gt                2449
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0369P)²] 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         3443
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.0000 0.0000 0.0000 0.04892(12) Uani 1 2 d S . P . .
Cl1 Cl 0.0612(2) -0.0125(2) 0.2205(2) 0.0639(5) Uani 1 1 d . . . . .
C3 C 0.7099(11) 0.3380(12) -0.0416(10) 0.086(3) Uani 1 1 d . . . . .
H3A H 0.6353 0.3489 -0.1114 0.103 Uiso 1 1 calc R U . . .
H3B H 0.7790 0.2938 -0.0931 0.103 Uiso 1 1 calc R U . . .
C1 C 0.3673(8) 0.1966(8) 0.0614(7) 0.0501(16) Uani 1 1 d . . . . .
N1 N 0.2338(7) 0.1203(7) 0.0367(6) 0.0562(15) Uani 1 1 d . . . . .
C6 C 0.6203(10) 0.4566(11) 0.2270(9) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.6943 0.4452 0.2969 0.103 Uiso 1 1 calc R U . . .
H6B H 0.5493 0.4985 0.2772 0.103 Uiso 1 1 calc R U . . .
N2 N 0.5219(7) 0.2866(7) 0.0901(6) 0.0637(17) Uani 1 1 d . . . . .
C2 C 0.6135(10) 0.2110(10) 0.0001(10) 0.076(2) Uani 1 1 d . . . . .
H2A H 0.5387 0.1020 -0.0913 0.091 Uiso 1 1 calc R U . . .
H2B H 0.6869 0.1872 0.0586 0.091 Uiso 1 1 calc R U . . .
C5 C 0.7157(10) 0.5837(10) 0.1876(10) 0.079(2) Uani 1 1 d . . . . .
H5A H 0.6416 0.6070 0.1293 0.094 Uiso 1 1 calc R U . . .
H5B H 0.7881 0.6926 0.2801 0.094 Uiso 1 1 calc R U . . .
C4 C 0.8146(10) 0.5147(11) 0.0966(11) 0.081(2) Uani 1 1 d . . . . .
H4A H 0.8986 0.5065 0.1600 0.097 Uiso 1 1 calc R U . . .
H4B H 0.8685 0.5955 0.0650 0.097 Uiso 1 1 calc R U . . .
I1S I 0.45066(6) 0.16116(6) 0.42082(5) 0.05660(14) Uani 1 1 d . . . . .
I3S I 0.81669(7) 0.53718(6) 0.66636(7) 0.07377(17) Uani 1 1 d . . . . .
I2S I 0.83183(6) 0.14395(7) 0.41321(6) 0.06621(16) Uani 1 1 d . . . . .
C1S C 0.7014(8) 0.2585(8) 0.5478(7) 0.0489(15) Uani 1 1 d . . . . .
H1SA H 0.7032 0.2240 0.6256 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.964(5) 2 ?
Pt1 N1 1.964(5) . ?
Pt1 Cl1 2.311(2) . ?
Pt1 Cl1 2.311(2) 2 ?
C3 C2 1.503(11) . ?
C3 C4 1.503(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 N1 1.125(8) . ?
C1 N2 1.306(8) . ?
C6 N2 1.460(9) . ?
C6 C5 1.483(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2 C2 1.460(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 C4 1.499(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
I1S C1S 2.129(6) . ?
I3S C1S 2.136(6) . ?
I2S C1S 2.141(6) . ?
C1S H1SA 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
N1 Pt1 N1 180.0 2 . ?
N1 Pt1 Cl1 89.30(18) 2 . ?
N1 Pt1 Cl1 90.70(18) . . ?
N1 Pt1 Cl1 90.70(18) 2 2 ?
N1 Pt1 Cl1 89.30(18) . 2 ?
Cl1 Pt1 Cl1 180.0 . 2 ?
C2 C3 C4 111.5(7) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N1 C1 N2 179.4(8) . . ?
C1 N1 Pt1 176.7(6) . . ?
N2 C6 C5 110.3(7) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C1 N2 C2 121.6(6) . . ?
C1 N2 C6 122.4(5) . . ?
C2 N2 C6 115.3(6) . . ?
N2 C2 C3 108.8(6) . . ?
N2 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C5 C6 110.9(7) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C4 C3 111.7(6) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
I1S C1S I2S 112.8(3) . . ?
I1S C1S I3S 111.1(3) . . ?
I2S C1S I3S 112.8(3) . . ?
I1S C1S H1SA 106.5 . . ?
I2S C1S H1SA 106.5 . . ?
I3S C1S H1SA 106.5 . . ?

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
C5 C6 N2 C1 -132.7(8) . . . . ?
C5 C6 N2 C2 57.1(11) . . . . ?
C1 N2 C2 C3 133.3(8) . . . . ?
C6 N2 C2 C3 -56.4(10) . . . . ?
C4 C3 C2 N2 53.7(10) . . . . ?
N2 C6 C5 C4 -53.8(10) . . . . ?
C6 C5 C4 C3 54.2(11) . . . . ?
C2 C3 C4 C5 -54.6(11) . . . . ?

_refine_diff_density_max         1.236
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.148

_shelxl_version_number           2014/6



