# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1415685'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-09-24 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         ?
_chemical_formula_sum            'C28 H34 Cl4 I4 N8 Pt2'
_chemical_formula_weight         1522.21

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                   9.5699(19)
_cell_length_b                   10.094(2)
_cell_length_c                   12.494(3)
_cell_angle_alpha                101.63(3)
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                110.90(3)
_cell_volume                     1031.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    10.055
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11236
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_full        25.090
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3657
_reflns_number_gt                3267
_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-2014/7 (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)+(0.0362P)²+3.5163P] 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         3657
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.36197(2) 0.80918(2) 0.23010(2) 0.01799(8) Uani 1 1 d . . . . .
I1 I 0.22199(4) 0.82369(4) 0.02823(3) 0.02662(11) Uani 1 1 d . . . . .
I2 I 0.51133(4) 0.77969(4) 0.42295(3) 0.02564(11) Uani 1 1 d . . . . .
Cl4 Cl 0.7397(3) 0.7227(3) 0.7062(2) 0.0712(6) Uani 1 1 d . . . . .
Cl5 Cl 0.8773(3) 0.5661(3) 0.56899(18) 0.0683(7) Uani 1 1 d . . . . .
N4 N 0.1462(5) 0.7390(5) 0.2610(4) 0.0209(10) Uani 1 1 d . . . . .
N1 N 0.6832(5) 1.0238(5) 0.2542(4) 0.0207(10) Uani 1 1 d . . . . .
C1 C 0.5674(7) 0.8818(6) 0.2048(5) 0.0196(11) Uani 1 1 d . . . . .
C5 C 0.4797(6) 0.5415(6) 0.1058(5) 0.0196(11) Uani 1 1 d . . . . .
H7 H 0.4653 0.5686 0.1765 0.024 Uiso 1 1 calc R U . . .
C13 C 0.0156(7) 0.6151(6) 0.1894(5) 0.0244(12) Uani 1 1 d . . . . .
H13 H 0.0217 0.5563 0.1247 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5635(6) 0.6519(6) 0.0654(5) 0.0191(11) Uani 1 1 d . . . . .
C2 C 0.6313(7) 0.8106(6) 0.1366(5) 0.0200(11) Uani 1 1 d . . . . .
C9 C 0.1378(7) 0.8247(7) 0.3552(5) 0.0286(14) Uani 1 1 d . . . . .
H9 H 0.2288 0.9099 0.4061 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6795(7) 1.1529(6) 0.3311(5) 0.0272(13) Uani 1 1 d . . . . .
H3A H 0.7881 1.2239 0.3812 0.033 Uiso 1 1 calc R U . . .
H3B H 0.6211 1.1189 0.3808 0.033 Uiso 1 1 calc R U . . .
C100 C 0.8490(10) 0.6178(9) 0.7033(7) 0.0507(19) Uani 1 1 d . . . . .
H10A H 0.7948 0.5275 0.7202 0.061 Uiso 1 1 calc R U . . .
H10B H 0.9532 0.6751 0.7651 0.061 Uiso 1 1 calc R U . . .
N3 N 0.7793(5) 0.9166(5) 0.1549(4) 0.0191(10) Uani 1 1 d . . . . .
N2 N 0.8131(6) 1.0478(5) 0.2259(4) 0.0237(10) Uani 1 1 d . . . . .
C4 C 0.5824(6) 0.6084(6) -0.0414(5) 0.0194(11) Uani 1 1 d . . . . .
H8 H 0.6376 0.6812 -0.0696 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9009(7) 0.9024(7) 0.1079(6) 0.0276(13) Uani 1 1 d . . . . .
H5A H 0.8613 0.8015 0.0575 0.041 Uiso 1 1 calc R U . . .
H5B H 0.9242 0.9703 0.0642 0.041 Uiso 1 1 calc R U . . .
H5C H 0.9967 0.9261 0.1712 0.041 Uiso 1 1 calc R U . . .
C12 C -0.1281(7) 0.5713(7) 0.2079(5) 0.0285(13) Uani 1 1 d . . . . .
H12 H -0.2168 0.4844 0.1567 0.034 Uiso 1 1 calc R U . . .
C11 C -0.1378(7) 0.6592(7) 0.3043(6) 0.0318(14) Uani 1 1 d . . . . .
H11 H -0.2328 0.6318 0.3192 0.038 Uiso 1 1 calc R U . . .
C10 C -0.0035(7) 0.7881(7) 0.3777(5) 0.0317(14) Uani 1 1 d . . . . .
H10 H -0.0079 0.8500 0.4416 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6026(10) 1.2284(8) 0.2630(7) 0.0456(19) Uani 1 1 d . . . . .
H4A H 0.6021 1.3118 0.3156 0.068 Uiso 1 1 calc R U . . .
H4B H 0.6613 1.2637 0.2148 0.068 Uiso 1 1 calc R U . . .
H4C H 0.4945 1.1588 0.2145 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.971(5) . ?
Pt1 N4 2.094(4) . ?
Pt1 I1 2.5975(9) . ?
Pt1 I2 2.6034(9) . ?
Cl4 C100 1.735(8) . ?
Cl5 C100 1.772(8) . ?
N4 C13 1.338(7) . ?
N4 C9 1.352(7) . ?
N1 N2 1.331(6) . ?
N1 C1 1.351(7) . ?
N1 C6 1.472(7) . ?
C1 C2 1.396(7) . ?
C5 C4 1.383(7) 2_665 ?
C5 C3 1.392(7) . ?
C13 C12 1.381(8) . ?
C3 C4 1.396(7) . ?
C3 C2 1.472(7) . ?
C2 N3 1.364(7) . ?
C9 C10 1.387(8) . ?
C6 C7 1.481(9) . ?
N3 N2 1.312(6) . ?
N3 C8 1.467(6) . ?
C4 C5 1.383(7) 2_665 ?
C12 C11 1.390(9) . ?
C11 C10 1.383(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N4 178.10(19) . . ?
C1 Pt1 I1 89.37(16) . . ?
N4 Pt1 I1 91.12(14) . . ?
C1 Pt1 I2 87.79(16) . . ?
N4 Pt1 I2 91.85(14) . . ?
I1 Pt1 I2 174.998(13) . . ?
C13 N4 C9 118.9(5) . . ?
C13 N4 Pt1 122.5(4) . . ?
C9 N4 Pt1 118.5(4) . . ?
N2 N1 C1 114.7(4) . . ?
N2 N1 C6 117.5(4) . . ?
C1 N1 C6 127.8(4) . . ?
N1 C1 C2 103.1(5) . . ?
N1 C1 Pt1 124.8(4) . . ?
C2 C1 Pt1 132.1(4) . . ?
C4 C5 C3 120.3(5) 2_665 . ?
N4 C13 C12 122.5(5) . . ?
C5 C3 C4 118.7(5) . . ?
C5 C3 C2 119.4(5) . . ?
C4 C3 C2 121.9(5) . . ?
N3 C2 C1 105.9(5) . . ?
N3 C2 C3 125.1(4) . . ?
C1 C2 C3 128.9(5) . . ?
N4 C9 C10 121.4(6) . . ?
N1 C6 C7 111.6(5) . . ?
Cl4 C100 Cl5 114.6(5) . . ?
N2 N3 C2 112.8(4) . . ?
N2 N3 C8 117.9(4) . . ?
C2 N3 C8 129.3(4) . . ?
N3 N2 N1 103.5(4) . . ?
C5 C4 C3 120.9(5) 2_665 . ?
C13 C12 C11 118.9(6) . . ?
C10 C11 C12 118.7(5) . . ?
C11 C10 C9 119.6(5) . . ?

_refine_diff_density_max         2.618
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143

