# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1449897'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H14 Cl6 N2 Pt'
_chemical_formula_sum            'C10 H14 Cl6 N2 Pt'
_chemical_formula_weight         570.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H14N2Cl6Pt1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'

_cell_length_a                   13.2902(3)
_cell_length_b                   7.45130(17)
_cell_length_c                   31.5320(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.040(2)
_cell_angle_gamma                90.00
_cell_volume                     3118.19(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3240
_cell_measurement_theta_min      2.5800
_exptl_absorpt_coefficient_mu    10.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2622
_exptl_crystal_size_mid          0.1011
_exptl_crystal_size_min          0.0451
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00  106.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00  120.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  118.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000  120.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0207548000
_diffrn_orient_matrix_UB_12      0.0802849000
_diffrn_orient_matrix_UB_13      -0.0078842000
_diffrn_orient_matrix_UB_21      0.0226204000
_diffrn_orient_matrix_UB_22      0.0185472000
_diffrn_orient_matrix_UB_23      0.0204110000
_diffrn_orient_matrix_UB_31      0.0437444000
_diffrn_orient_matrix_UB_32      -0.0476873000
_diffrn_orient_matrix_UB_33      -0.0053492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2917
_reflns_number_total             3188
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0221P)²+0.7712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0490
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.398551(9) 0.497657(13) 0.348962(4) 0.00826(6) Uani 1 1 d . . .
Cl1 Cl 0.51334(5) 0.65903(10) 0.31072(2) 0.01217(16) Uani 1 1 d . . .
Cl4 Cl 0.27861(5) 0.33076(9) 0.38236(2) 0.01291(16) Uani 1 1 d . . .
Cl6 Cl 0.39603(6) 0.63007(10) 0.51067(2) 0.01627(17) Uani 1 1 d . . .
Cl2 Cl 0.38946(5) 0.28357(10) 0.29563(2) 0.01299(16) Uani 1 1 d . . .
Cl3 Cl 0.52794(5) 0.33367(9) 0.38245(2) 0.01290(16) Uani 1 1 d . . .
Cl5 Cl 0.64295(6) 0.90508(11) 0.46466(3) 0.0241(2) Uani 1 1 d . . .
N1 N 0.28584(18) 0.6507(3) 0.32247(8) 0.0105(5) Uani 1 1 d . . .
N2 N 0.40011(18) 0.7132(3) 0.39459(8) 0.0093(5) Uani 1 1 d . . .
C9 C 0.3237(2) 0.6872(4) 0.42826(9) 0.0120(6) Uani 1 1 d . . .
H9A H 0.2588 0.6596 0.4142 0.014 Uiso 1 1 calc R . .
H9B H 0.3167 0.7994 0.4434 0.014 Uiso 1 1 calc R . .
C5 C 0.2837(2) 0.8222(4) 0.33664(10) 0.0117(6) Uani 1 1 d . . .
C10 C 0.3502(3) 0.5399(4) 0.46032(11) 0.0135(7) Uani 1 1 d . . .
H10A H 0.4013 0.4627 0.4492 0.016 Uiso 1 1 calc R . .
H10B H 0.2909 0.4674 0.4644 0.016 Uiso 1 1 calc R . .
C6 C 0.3665(2) 0.8736(4) 0.36830(10) 0.0113(6) Uani 1 1 d . . .
H6A H 0.3430 0.9671 0.3868 0.014 Uiso 1 1 calc R . .
H6B H 0.4231 0.9207 0.3536 0.014 Uiso 1 1 calc R . .
C2 C 0.1404(2) 0.7022(4) 0.27735(10) 0.0133(7) Uani 1 1 d . . .
H2 H 0.0921 0.6597 0.2574 0.016 Uiso 1 1 calc R . .
C7 C 0.5049(2) 0.7412(4) 0.41437(10) 0.0114(6) Uani 1 1 d . . .
H7A H 0.5521 0.7453 0.3920 0.014 Uiso 1 1 calc R . .
H7B H 0.5226 0.6389 0.4323 0.014 Uiso 1 1 calc R . .
C3 C 0.1383(2) 0.8794(4) 0.29080(10) 0.0134(7) Uani 1 1 d . . .
H3 H 0.0892 0.9574 0.2796 0.016 Uiso 1 1 calc R . .
C4 C 0.2095(2) 0.9393(4) 0.32092(10) 0.0125(6) Uani 1 1 d . . .
H4 H 0.2078 1.0571 0.3306 0.015 Uiso 1 1 calc R . .
C8 C 0.5169(2) 0.9115(4) 0.44086(10) 0.0140(7) Uani 1 1 d . . .
H8A H 0.4679 0.9144 0.4626 0.017 Uiso 1 1 calc R . .
H8B H 0.5075 1.0170 0.4230 0.017 Uiso 1 1 calc R . .
C1 C 0.2149(2) 0.5904(4) 0.29388(10) 0.0123(6) Uani 1 1 d . . .
H1 H 0.2163 0.4713 0.2852 0.015 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 2.3286(7) . ?
Pt1 Cl4 2.3183(7) . ?
Pt1 Cl2 2.3165(7) . ?
Pt1 Cl3 2.3178(7) . ?
Pt1 N1 2.027(2) . ?
Pt1 N2 2.155(2) . ?
Cl6 C10 1.800(3) . ?
Cl5 C8 1.800(3) . ?
N1 C5 1.355(4) . ?
N1 C1 1.346(4) . ?
N2 C9 1.520(4) . ?
N2 C6 1.509(4) . ?
N2 C7 1.510(4) . ?
C9 C10 1.521(4) . ?
C5 C6 1.496(4) . ?
C5 C4 1.388(4) . ?
C2 C3 1.387(4) . ?
C2 C1 1.375(4) . ?
C7 C8 1.523(4) . ?
C3 C4 1.378(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Pt1 Cl1 175.84(3) . . ?
Cl2 Pt1 Cl1 89.43(3) . . ?
Cl2 Pt1 Cl4 87.12(3) . . ?
Cl2 Pt1 Cl3 88.66(3) . . ?
Cl3 Pt1 Cl1 91.00(3) . . ?
Cl3 Pt1 Cl4 91.24(3) . . ?
N1 Pt1 Cl1 89.21(7) . . ?
N1 Pt1 Cl4 88.75(7) . . ?
N1 Pt1 Cl2 94.55(7) . . ?
N1 Pt1 Cl3 176.79(7) . . ?
N1 Pt1 N2 80.60(10) . . ?
N2 Pt1 Cl1 88.72(7) . . ?
N2 Pt1 Cl4 94.52(7) . . ?
N2 Pt1 Cl2 174.83(7) . . ?
N2 Pt1 Cl3 96.20(7) . . ?
C5 N1 Pt1 115.0(2) . . ?
C1 N1 Pt1 124.3(2) . . ?
C1 N1 C5 120.6(3) . . ?
C9 N2 Pt1 112.84(17) . . ?
C6 N2 Pt1 103.39(17) . . ?
C6 N2 C9 107.2(2) . . ?
C6 N2 C7 110.9(2) . . ?
C7 N2 Pt1 110.79(17) . . ?
C7 N2 C9 111.4(2) . . ?
N2 C9 C10 114.6(2) . . ?
N1 C5 C6 115.7(3) . . ?
N1 C5 C4 120.2(3) . . ?
C4 C5 C6 124.1(3) . . ?
C9 C10 Cl6 111.9(2) . . ?
C5 C6 N2 110.5(2) . . ?
C1 C2 C3 119.1(3) . . ?
N2 C7 C8 114.1(2) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 119.4(3) . . ?
C7 C8 Cl5 105.9(2) . . ?
N1 C1 C2 121.1(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16 0 20 0.0492 16.0155 -0.0247 19.9838 0.1729 0.7697 0.5949
-16 0 -22 0.0555 -16.0161 0.0256 -21.9832 -0.1570 -0.8105 -0.5842
-14 6 19 0.0820 -13.9953 5.9959 19.0197 0.0410 0.1828 -0.9999
4 0 43 0.0426 4.0165 -0.0227 42.9845 -0.2574 0.9678 -0.0532
10 -3 -37 0.0571 9.9901 -2.9890 -37.0034 0.2591 -0.5847 0.7775
16 0 22 0.0496 16.0161 -0.0256 21.9832 0.1570 0.8105 0.5842
3 -1 43 0.0230 3.0150 -1.0200 42.9823 -0.3582 0.9266 -0.0494
-6 -10 -7 0.1451 -6.0157 -9.9745 -7.0218 -0.8703 -0.4644 0.2501
8 -9 -13 0.1183 7.9910 -8.9876 -13.0261 -0.4530 -0.2518 0.8478
19 0 -8 0.0441 19.0078 -0.0156 -8.0096 0.4564 0.2662 0.8751
13 -6 -20 0.1046 12.9944 -5.9945 -20.0188 -0.0537 -0.2258 0.9614
8 -7 -30 0.1014 7.9873 -6.9835 -30.0154 -0.1582 -0.5615 0.8430
-16 0 -21 0.0459 -16.0158 0.0251 -20.9835 -0.1649 -0.7901 -0.5896
-18 1 9 0.0462 -18.0059 1.0125 9.0114 -0.3635 -0.2046 -0.8841
5 5 36 0.0601 5.0198 4.9712 35.9998 0.2195 0.9405 -0.2100
3 10 9 0.1005 3.0147 9.9767 9.0231 0.7924 0.4374 -0.3921
8 -7 -29 0.0946 7.9877 -6.9839 -29.0157 -0.1662 -0.5411 0.8377
-1 1 -44 0.0315 -1.0142 1.0184 -43.9833 0.4075 -0.9018 0.1423
-2 0 -44 0.0199 -2.0158 0.0211 -43.9854 0.3066 -0.9430 0.1461
-4 1 44 0.0147 -3.9865 0.9833 43.9920 -0.3506 0.8260 -0.4566
-1 1 44 0.0384 -0.9849 0.9803 43.9901 -0.2886 0.8938 -0.3251

