# 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_20140924bjst_0m
_database_code_depnum_ccdc_archive 'CCDC 1444881'

_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_publcif_datablock.id            {1bacb2be-bc39-4c12-b8ca-8a0ffa326254}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        PPD
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Cl2 N2 O4 Pt'
_chemical_formula_weight         502.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.257(2)
_cell_length_b                   5.8076(11)
_cell_length_c                   24.211(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.384(3)
_cell_angle_gamma                90.00
_cell_volume                     1723.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4528
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    8.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2084
_exptl_absorpt_correction_T_max  0.2576
_exptl_absorpt_process_details   sadabs

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8323
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3017
_reflns_number_gt                2562
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1515P)²+29.6235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3017
_refine_ls_number_parameters     154
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2657
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003

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 0.260082(19) -0.01081(3) 0.992109(11) 0.01859(8) Uani 1 1 d U A 1
Cl1 Cl 0.15133(13) -0.3325(3) 0.98122(8) 0.0289(5) Uani 1 1 d . . .
Cl2 Cl 0.40205(13) -0.1868(3) 0.94521(7) 0.0262(4) Uani 1 1 d . . .
O1 O 0.3192(4) -0.1491(7) 1.06236(19) 0.0261(12) Uani 1 1 d U . .
O2 O 0.3051(5) 0.1707(9) 1.1112(2) 0.0447(17) Uani 1 1 d . . .
O3 O 0.2213(3) 0.1223(7) 0.91746(17) 0.0198(11) Uani 1 1 d U . .
N2 N 0.1331(4) 0.1433(9) 1.0357(2) 0.0190(13) Uani 1 1 d U . .
H2D H 0.1013 0.0371 1.0567 0.029 Uiso 1 1 d R A .
H2E H 0.0843 0.2018 1.0123 0.029 Uiso 1 1 d R . .
H2F H 0.1595 0.2550 1.0571 0.029 Uiso 1 1 d R . .
N1 N 0.3553(4) 0.2801(9) 1.0013(2) 0.0169(12) Uani 1 1 d U . .
H1A H 0.3180 0.3870 1.0196 0.025 Uiso 1 1 calc R A 1
H1B H 0.3732 0.3339 0.9682 0.025 Uiso 1 1 calc R A 1
H1C H 0.4156 0.2447 1.0202 0.025 Uiso 1 1 calc R A 1
C5 C 0.3342(7) -0.0285(12) 1.1075(4) 0.032(2) Uani 1 1 d . A .
C1 C 0.3876(6) -0.1563(11) 1.1551(3) 0.033(2) Uani 1 1 d . . .
C3 C 0.4348(9) 0.0125(15) 1.1957(4) 0.057(3) Uani 1 1 d . A .
H3A H 0.4893 0.1042 1.1777 0.085 Uiso 1 1 calc R . .
H3B H 0.4674 -0.0694 1.2260 0.085 Uiso 1 1 calc R . .
H3C H 0.3779 0.1107 1.2092 0.085 Uiso 1 1 calc R . .
C4 C 0.4725(6) -0.3311(14) 1.1352(3) 0.043(2) Uani 1 1 d . A .
H4A H 0.4403 -0.4288 1.1075 0.065 Uiso 1 1 calc R . .
H4B H 0.4969 -0.4232 1.1658 0.065 Uiso 1 1 calc R . .
H4C H 0.5336 -0.2508 1.1197 0.065 Uiso 1 1 calc R . .
C2 C 0.2950(8) -0.2923(17) 1.1837(4) 0.057(3) Uani 1 1 d . A .
H2A H 0.2320 -0.1953 1.1873 0.085 Uiso 1 1 calc R . .
H2B H 0.3191 -0.3410 1.2197 0.085 Uiso 1 1 calc R . .
H2C H 0.2765 -0.4248 1.1618 0.085 Uiso 1 1 calc R . .
O4 O 0.0406(4) 0.1468(10) 0.9293(2) 0.0438(17) Uani 1 1 d . . .
C6 C 0.1206(7) 0.2778(15) 0.8436(3) 0.044(2) Uani 1 1 d . . .
C8 C 0.2114(13) 0.447(2) 0.8350(7) 0.098 Uani 1 1 d U A .
H8A H 0.2781 0.3652 0.8283 0.147 Uiso 1 1 calc R . .
H8B H 0.2198 0.5406 0.8674 0.147 Uiso 1 1 calc R . .
H8C H 0.1945 0.5431 0.8039 0.147 Uiso 1 1 calc R . .
C10 C 0.1211(5) 0.1730(12) 0.9008(3) 0.028 Uani 1 1 d . A .
C7 C 0.0227(13) 0.456(2) 0.8415(7) 0.098 Uani 1 1 d U A .
H7A H 0.0125 0.5086 0.8043 0.147 Uiso 1 1 calc R . .
H7B H 0.0389 0.5842 0.8651 0.147 Uiso 1 1 calc R . .
H7C H -0.0428 0.3816 0.8539 0.147 Uiso 1 1 calc R . .
C9 C 0.0874(11) 0.105(3) 0.8070(6) 0.098 Uani 1 1 d U A .
H9A H 0.1063 0.1489 0.7700 0.147 Uiso 1 1 calc R . .
H9B H 0.0098 0.0855 0.8093 0.147 Uiso 1 1 calc R . .
H9C H 0.1232 -0.0364 0.8163 0.147 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.02333(14) 0.00821(14) 0.02418(15) 0.00228(9) -0.00499(12) -0.00118(9)
Cl1 0.0320(8) 0.0079(7) 0.0466(10) -0.0017(7) -0.0086(7) -0.0037(7)
Cl2 0.0281(7) 0.0191(8) 0.0316(9) -0.0002(7) -0.0006(6) 0.0037(7)
O1 0.036(2) 0.0093(19) 0.033(2) 0.0018(17) -0.0142(18) 0.0066(18)
O2 0.072(3) 0.018(3) 0.044(3) -0.009(2) -0.024(3) 0.002(3)
O3 0.0241(19) 0.016(2) 0.019(2) 0.0077(17) -0.0082(15) 0.0016(17)
N2 0.023(2) 0.019(2) 0.015(2) -0.001(2) -0.0049(18) 0.002(2)
N1 0.016(2) 0.010(2) 0.024(2) 0.0032(19) -0.0049(18) 0.0085(18)
C5 0.037(4) 0.021(4) 0.038(5) -0.006(3) -0.003(3) -0.008(3)
C1 0.053(4) 0.010(3) 0.035(4) 0.005(3) -0.009(3) 0.005(3)
C3 0.082(7) 0.055(7) 0.033(5) 0.004(4) -0.030(5) 0.003(4)
C4 0.046(4) 0.039(5) 0.044(4) -0.003(4) -0.027(3) 0.008(4)
C2 0.078(6) 0.047(5) 0.045(5) -0.003(4) 0.006(4) 0.002(5)
O4 0.027(2) 0.038(3) 0.066(4) 0.024(3) -0.006(2) -0.001(2)
C6 0.055(4) 0.047(5) 0.029(4) 0.010(4) -0.015(3) -0.009(4)
C8 0.098 0.102 0.093 0.007 0.000 -0.005
C10 0.030 0.019 0.035 0.009 -0.015 -0.003
C7 0.098 0.102 0.093 0.007 0.000 -0.005
C9 0.098 0.102 0.093 0.007 0.000 -0.005

_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 O1 2.012(5) . ?
Pt1 O3 2.020(4) . ?
Pt1 N1 2.064(5) . ?
Pt1 N2 2.088(5) . ?
Pt1 Cl1 2.3092(16) . ?
Pt1 Cl2 2.3214(17) . ?
O1 C5 1.310(9) . ?
O2 C5 1.214(9) . ?
O3 C10 1.323(8) . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C5 C1 1.516(11) . ?
C1 C3 1.500(12) . ?
C1 C4 1.535(11) . ?
C1 C2 1.549(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O4 C10 1.218(9) . ?
C6 C9 1.397(17) . ?
C6 C10 1.511(11) . ?
C6 C8 1.500(17) . ?
C6 C7 1.584(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O1 Pt1 O3 172.22(18) . . ?
O1 Pt1 N1 92.02(19) . . ?
O3 Pt1 N1 84.99(19) . . ?
O1 Pt1 N2 90.51(19) . . ?
O3 Pt1 N2 96.71(18) . . ?
N1 Pt1 N2 91.0(2) . . ?
O1 Pt1 Cl1 88.74(14) . . ?
O3 Pt1 Cl1 94.33(13) . . ?
N1 Pt1 Cl1 179.06(14) . . ?
N2 Pt1 Cl1 88.45(15) . . ?
O1 Pt1 Cl2 88.33(14) . . ?
O3 Pt1 Cl2 84.47(13) . . ?
N1 Pt1 Cl2 89.33(14) . . ?
N2 Pt1 Cl2 178.80(15) . . ?
Cl1 Pt1 Cl2 91.25(6) . . ?
C5 O1 Pt1 122.7(4) . . ?
C10 O3 Pt1 124.8(4) . . ?
Pt1 N2 H2D 108.8 . . ?
Pt1 N2 H2E 109.9 . . ?
H2D N2 H2E 109.5 . . ?
Pt1 N2 H2F 109.7 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
Pt1 N1 H1A 109.5 . . ?
Pt1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Pt1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C5 O1 122.1(7) . . ?
O2 C5 C1 122.4(7) . . ?
O1 C5 C1 115.5(6) . . ?
C3 C1 C5 109.9(6) . . ?
C3 C1 C4 112.3(7) . . ?
C5 C1 C4 112.0(6) . . ?
C3 C1 C2 108.8(7) . . ?
C5 C1 C2 106.0(7) . . ?
C4 C1 C2 107.7(6) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C6 C10 107.0(9) . . ?
C9 C6 C8 126.5(10) . . ?
C10 C6 C8 113.1(8) . . ?
C9 C6 C7 103.2(10) . . ?
C10 C6 C7 106.9(8) . . ?
C8 C6 C7 97.6(9) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C10 O3 123.5(6) . . ?
O4 C10 C6 124.8(6) . . ?
O3 C10 C6 111.6(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Pt1 O1 C5 109.5(13) . . . . ?
N1 Pt1 O1 C5 42.3(6) . . . . ?
N2 Pt1 O1 C5 -48.7(6) . . . . ?
Cl1 Pt1 O1 C5 -137.2(5) . . . . ?
Cl2 Pt1 O1 C5 131.6(5) . . . . ?
O1 Pt1 O3 C10 171.2(12) . . . . ?
N1 Pt1 O3 C10 -121.2(5) . . . . ?
N2 Pt1 O3 C10 -30.8(5) . . . . ?
Cl1 Pt1 O3 C10 58.2(5) . . . . ?
Cl2 Pt1 O3 C10 149.0(5) . . . . ?
Pt1 O1 C5 O2 6.1(11) . . . . ?
Pt1 O1 C5 C1 -175.4(5) . . . . ?
O2 C5 C1 C3 -21.1(11) . . . . ?
O1 C5 C1 C3 160.4(8) . . . . ?
O2 C5 C1 C4 -146.5(8) . . . . ?
O1 C5 C1 C4 34.9(9) . . . . ?
O2 C5 C1 C2 96.3(9) . . . . ?
O1 C5 C1 C2 -82.3(8) . . . . ?
Pt1 O3 C10 O4 0.9(10) . . . . ?
Pt1 O3 C10 C6 177.9(5) . . . . ?
C9 C6 C10 O4 -80.5(11) . . . . ?
C8 C6 C10 O4 135.8(9) . . . . ?
C7 C6 C10 O4 29.6(11) . . . . ?
C9 C6 C10 O3 102.6(9) . . . . ?
C8 C6 C10 O3 -41.2(10) . . . . ?
C7 C6 C10 O3 -147.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         7.149
_refine_diff_density_min         -5.213
_refine_diff_density_rms         0.454

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
