# 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_mo_IAJTB14_0m_c
_database_code_depnum_ccdc_archive 'CCDC 1062343'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cl2 N2 Pt'
_chemical_formula_sum            'C24 H26 Cl2 N2 Pt'
_chemical_formula_weight         608.46

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'
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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.2163(17)
_cell_length_b                   6.7270(3)
_cell_length_c                   9.5287(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.512(2)
_cell_angle_gamma                90
_cell_volume                     2203.74(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    6.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24896
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         30.544
_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 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             6539
_reflns_number_gt                6377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.936

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_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)]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.019(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0348
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Pt01 Pt 0.00531(2) 0.37209(3) 0.83626(2) 0.00878(3) Uani 1 1 d . . . . .
Cl1 Cl 0.04589(2) 0.64579(12) 0.86411(9) 0.01288(15) Uani 1 1 d . . . . .
Cl2 Cl -0.03422(2) 0.09670(13) 0.80303(9) 0.01462(16) Uani 1 1 d . . . . .
N1 N 0.05241(8) 0.1815(5) 0.8752(3) 0.0117(6) Uani 1 1 d . . . . .
H1NA H 0.0690 0.2149 0.9701 0.014 Uiso 1 1 calc R U . . .
H1NB H 0.0427 0.0444 0.8814 0.014 Uiso 1 1 calc R U . . .
N2 N -0.04223(8) 0.5615(5) 0.7974(3) 0.0120(6) Uani 1 1 d . . . . .
H2BB H -0.0556 0.5505 0.8783 0.014 Uiso 1 1 calc R U . . .
H2NA H -0.0327 0.6998 0.7959 0.014 Uiso 1 1 calc R U . . .
C1 C 0.14488(9) 0.1690(5) 0.9304(3) 0.0118(6) Uani 1 1 d . . . . .
C2 C 0.14001(8) 0.3563(8) 0.9940(3) 0.0143(5) Uani 1 1 d . . . . .
H2 H 0.1164 0.4273 0.9629 0.017 Uiso 1 1 calc R U . . .
C3 C 0.16884(10) 0.4364(6) 1.0994(4) 0.0187(7) Uani 1 1 d . . . . .
H3 H 0.1647 0.5603 1.1415 0.022 Uiso 1 1 calc R U . . .
C4 C 0.20440(10) 0.3367(6) 1.1455(4) 0.0214(9) Uani 1 1 d . . . . .
H4 H 0.2242 0.3934 1.2182 0.026 Uiso 1 1 calc R U . . .
C5 C 0.21046(10) 0.1585(6) 1.0860(4) 0.0196(7) Uani 1 1 d . . . . .
H5 H 0.2347 0.0928 1.1174 0.024 Uiso 1 1 calc R U . . .
C6 C 0.18132(9) 0.0690(5) 0.9780(4) 0.0153(6) Uani 1 1 d . . . . .
C7 C 0.18777(8) -0.1164(8) 0.9165(3) 0.0179(6) Uani 1 1 d . . . . .
H7 H 0.2119 -0.1830 0.9481 0.022 Uiso 1 1 calc R U . . .
C8 C 0.15940(10) -0.2001(5) 0.8116(4) 0.0191(7) Uani 1 1 d . . . . .
H8 H 0.1639 -0.3247 0.7711 0.023 Uiso 1 1 calc R U . . .
C9 C 0.12364(9) -0.1022(6) 0.7637(3) 0.0157(7) Uani 1 1 d . . . . .
H9 H 0.1044 -0.1618 0.6905 0.019 Uiso 1 1 calc R U . . .
C10 C 0.11581(9) 0.0786(5) 0.8205(3) 0.0114(6) Uani 1 1 d . . . . .
C11 C 0.07737(9) 0.1848(5) 0.7647(3) 0.0111(6) Uani 1 1 d . . . . .
H11 H 0.0833 0.3268 0.7472 0.013 Uiso 1 1 calc R U . . .
C12 C 0.05270(9) 0.1025(5) 0.6264(3) 0.0156(6) Uani 1 1 d . . . . .
H12A H 0.0296 0.1861 0.5955 0.023 Uiso 1 1 calc R U . . .
H12B H 0.0446 -0.0335 0.6427 0.023 Uiso 1 1 calc R U . . .
H12C H 0.0679 0.1018 0.5516 0.023 Uiso 1 1 calc R U . . .
C13 C -0.07122(9) 0.5233(5) 0.6602(3) 0.0111(6) Uani 1 1 d . . . . .
H13 H -0.0762 0.3769 0.6523 0.013 Uiso 1 1 calc R U . . .
C14 C -0.10998(9) 0.6279(5) 0.6507(3) 0.0116(6) Uani 1 1 d . . . . .
C15 C -0.11285(9) 0.8002(5) 0.7244(4) 0.0149(6) Uani 1 1 d . . . . .
H15 H -0.0906 0.8479 0.7909 0.018 Uiso 1 1 calc R U . . .
C16 C -0.14793(9) 0.9090(5) 0.7044(4) 0.0167(7) Uani 1 1 d . . . . .
H16 H -0.1488 1.0296 0.7554 0.020 Uiso 1 1 calc R U . . .
C17 C -0.18044(9) 0.8413(6) 0.6122(3) 0.0165(8) Uani 1 1 d . . . . .
H17 H -0.2038 0.9168 0.5973 0.020 Uiso 1 1 calc R U . . .
C18 C -0.17973(9) 0.6579(5) 0.5380(3) 0.0137(6) Uani 1 1 d . . . . .
C19 C -0.21370(9) 0.5805(6) 0.4464(4) 0.0173(6) Uani 1 1 d . . . . .
H19 H -0.2374 0.6527 0.4335 0.021 Uiso 1 1 calc R U . . .
C20 C -0.21291(9) 0.4031(6) 0.3761(3) 0.0184(9) Uani 1 1 d . . . . .
H20 H -0.2360 0.3527 0.3159 0.022 Uiso 1 1 calc R U . . .
C21 C -0.17795(10) 0.2957(5) 0.3934(4) 0.0169(6) Uani 1 1 d . . . . .
H21 H -0.1775 0.1729 0.3446 0.020 Uiso 1 1 calc R U . . .
C22 C -0.14450(7) 0.3675(8) 0.4802(3) 0.0145(5) Uani 1 1 d . . . . .
H22 H -0.1211 0.2937 0.4896 0.017 Uiso 1 1 calc R U . . .
C23 C -0.14398(9) 0.5498(5) 0.5565(3) 0.0120(6) Uani 1 1 d . . . . .
C24 C -0.05252(9) 0.5851(6) 0.5376(4) 0.0173(7) Uani 1 1 d . . . . .
H24A H -0.0696 0.5486 0.4458 0.026 Uiso 1 1 calc R U . . .
H24B H -0.0275 0.5173 0.5472 0.026 Uiso 1 1 calc R U . . .
H24C H -0.0484 0.7292 0.5408 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
Pt01 N1 2.065(3) . ?
Pt01 N2 2.072(3) . ?
Pt01 Cl2 2.2977(9) . ?
Pt01 Cl1 2.3106(8) . ?
Pt01 Pt01 3.2223(2) 2_557 ?
N1 C11 1.511(4) . ?
N1 H1NA 0.9900 . ?
N1 H1NB 0.9900 . ?
N2 C13 1.496(4) . ?
N2 H2BB 0.9900 . ?
N2 H2NA 0.9900 . ?
C1 C2 1.425(6) . ?
C1 C10 1.432(4) . ?
C1 C6 1.432(4) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(6) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.521(4) . ?
C11 C12 1.517(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C24 1.518(4) . ?
C13 C14 1.521(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.370(5) . ?
C14 C23 1.432(4) . ?
C15 C16 1.413(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.425(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(4) . ?
C18 C23 1.431(4) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.424(6) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 Pt01 N2 179.55(15) . . ?
N1 Pt01 Cl2 87.90(9) . . ?
N2 Pt01 Cl2 91.67(11) . . ?
N1 Pt01 Cl1 91.22(10) . . ?
N2 Pt01 Cl1 89.22(9) . . ?
Cl2 Pt01 Cl1 178.28(3) . . ?
N1 Pt01 Pt01 94.77(7) . 2_557 ?
N2 Pt01 Pt01 85.09(7) . 2_557 ?
Cl2 Pt01 Pt01 86.53(2) . 2_557 ?
Cl1 Pt01 Pt01 95.02(2) . 2_557 ?
C11 N1 Pt01 115.6(2) . . ?
C11 N1 H1NA 108.4 . . ?
Pt01 N1 H1NA 108.4 . . ?
C11 N1 H1NB 108.4 . . ?
Pt01 N1 H1NB 108.4 . . ?
H1NA N1 H1NB 107.4 . . ?
C13 N2 Pt01 115.0(2) . . ?
C13 N2 H2BB 108.5 . . ?
Pt01 N2 H2BB 108.5 . . ?
C13 N2 H2NA 108.5 . . ?
Pt01 N2 H2NA 108.5 . . ?
H2BB N2 H2NA 107.5 . . ?
C2 C1 C10 123.6(3) . . ?
C2 C1 C6 117.6(3) . . ?
C10 C1 C6 118.8(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 C1 119.7(3) . . ?
C5 C6 C1 119.2(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C1 119.2(3) . . ?
C9 C10 C11 120.9(3) . . ?
C1 C10 C11 119.8(3) . . ?
N1 C11 C12 106.9(2) . . ?
N1 C11 C10 111.0(2) . . ?
C12 C11 C10 115.5(3) . . ?
N1 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C24 107.3(3) . . ?
N2 C13 C14 113.9(2) . . ?
C24 C13 C14 111.2(3) . . ?
N2 C13 H13 108.1 . . ?
C24 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C14 C23 119.2(3) . . ?
C15 C14 C13 121.7(3) . . ?
C23 C14 C13 119.0(3) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 C23 119.5(3) . . ?
C17 C18 C23 119.2(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 117.4(3) . . ?
C22 C23 C14 123.6(3) . . ?
C18 C23 C14 119.0(3) . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.114


#===END

