# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_[PtMe3(3-NCpy)2I]_triclinic
_database_code_depnum_ccdc_archive 'CCDC 1400736'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H17 I N4 Pt'
_chemical_formula_sum            'C15 H17 I N4 Pt'
_chemical_formula_weight         575.32

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'
Pt Pt -1.7033 8.3905 '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'

_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                   7.3373(3)
_cell_length_b                   10.1984(5)
_cell_length_c                   12.8665(7)
_cell_angle_alpha                94.353(3)
_cell_angle_beta                 105.694(3)
_cell_angle_gamma                101.173(3)
_cell_volume                     900.89(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2334
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.500
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3895
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            7010
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3233
_reflns_number_gt                2933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury v3.3 (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.5226P] 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_number_reflns         3233
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.36543(3) 0.12720(2) 0.22630(2) 0.04372(9) Uani 1 1 d . . . . .
I1 I 0.73196(6) 0.29390(5) 0.25695(4) 0.05993(15) Uani 1 1 d . . . . .
N1 N 0.2505(6) 0.2284(5) 0.0849(4) 0.0399(11) Uani 1 1 d . . . . .
N2 N 0.3019(7) 0.2769(5) 0.3366(4) 0.0437(12) Uani 1 1 d . . . . .
N3 N 0.5314(13) 0.3644(9) -0.1887(8) 0.105(3) Uani 1 1 d . . . . .
N4 N 0.0296(14) 0.2556(11) 0.6321(7) 0.119(3) Uani 1 1 d . . . . .
C1 C 0.4757(14) 0.0275(9) 0.3535(7) 0.085(3) Uani 1 1 d . . . . .
H1A H 0.5240 0.0905 0.4214 0.128 Uiso 1 1 calc R U . . .
H1B H 0.5824 -0.0093 0.3402 0.128 Uiso 1 1 calc R U . . .
H1C H 0.3731 -0.0463 0.3596 0.128 Uiso 1 1 calc R U . . .
C2 C 0.4163(12) -0.0191(7) 0.1249(6) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.3741 -0.1080 0.1454 0.099 Uiso 1 1 calc R U . . .
H2B H 0.5554 -0.0024 0.1317 0.099 Uiso 1 1 calc R U . . .
H2C H 0.3436 -0.0163 0.0493 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0943(11) 0.0062(7) 0.1988(6) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.1058 -0.0760 0.2325 0.103 Uiso 1 1 calc R U . . .
H3B H 0.0325 -0.0179 0.1202 0.103 Uiso 1 1 calc R U . . .
H3C H 0.0151 0.0547 0.2307 0.103 Uiso 1 1 calc R U . . .
C4 C 0.3537(8) 0.2543(6) 0.0150(5) 0.0417(13) Uani 1 1 d . . . . .
H4 H 0.4734 0.2268 0.0267 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2934(9) 0.3189(6) -0.0730(5) 0.0480(15) Uani 1 1 d . . . . .
C6 C 0.1175(10) 0.3607(7) -0.0941(5) 0.0547(16) Uani 1 1 d . . . . .
H6 H 0.0744 0.4070 -0.1542 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0109(9) 0.3306(7) -0.0227(6) 0.0565(17) Uani 1 1 d . . . . .
H7 H -0.1116 0.3540 -0.0344 0.068 Uiso 1 1 calc R U . . .
C8 C 0.0797(8) 0.2667(6) 0.0657(5) 0.0461(15) Uani 1 1 d . . . . .
H8 H 0.0043 0.2490 0.1147 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2294(9) 0.2395(7) 0.4165(5) 0.0538(17) Uani 1 1 d . . . . .
H9 H 0.2051 0.1469 0.4261 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1879(9) 0.3334(9) 0.4871(5) 0.061(2) Uani 1 1 d . . . . .
C11 C 0.2212(9) 0.4675(9) 0.4727(6) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.1953 0.5329 0.5201 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2919(9) 0.5046(8) 0.3891(6) 0.0602(19) Uani 1 1 d . . . . .
H12 H 0.3139 0.5961 0.3764 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3309(8) 0.4068(7) 0.3234(5) 0.0476(15) Uani 1 1 d . . . . .
H13 H 0.3810 0.4337 0.2656 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4209(12) 0.3470(8) -0.1413(7) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.1032(13) 0.2888(11) 0.5689(7) 0.084(3) 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 C3 2.051(7) . ?
Pt1 C1 2.055(8) . ?
Pt1 C2 2.062(6) . ?
Pt1 N2 2.205(5) . ?
Pt1 N1 2.209(5) . ?
Pt1 I1 2.7984(5) . ?
N1 C4 1.335(7) . ?
N1 C8 1.349(7) . ?
N2 C9 1.328(8) . ?
N2 C13 1.333(8) . ?
N3 C14 1.135(10) . ?
N4 C15 1.130(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.366(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(9) . ?
C5 C14 1.452(10) . ?
C6 C7 1.374(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.402(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 C15 1.420(11) . ?
C11 C12 1.362(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
C3 Pt1 C1 90.6(4) . . ?
C3 Pt1 C2 86.7(3) . . ?
C1 Pt1 C2 87.4(4) . . ?
C3 Pt1 N2 91.1(2) . . ?
C1 Pt1 N2 91.5(3) . . ?
C2 Pt1 N2 177.5(2) . . ?
C3 Pt1 N1 89.5(3) . . ?
C1 Pt1 N1 177.6(3) . . ?
C2 Pt1 N1 90.2(3) . . ?
N2 Pt1 N1 90.88(18) . . ?
C3 Pt1 I1 178.2(2) . . ?
C1 Pt1 I1 91.0(3) . . ?
C2 Pt1 I1 92.7(2) . . ?
N2 Pt1 I1 89.56(12) . . ?
N1 Pt1 I1 88.83(11) . . ?
C4 N1 C8 117.8(5) . . ?
C4 N1 Pt1 119.2(4) . . ?
C8 N1 Pt1 123.1(4) . . ?
C9 N2 C13 118.0(6) . . ?
C9 N2 Pt1 120.9(5) . . ?
C13 N2 Pt1 121.0(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.3(6) . . ?
N1 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 C14 117.7(6) . . ?
C6 C5 C14 121.3(6) . . ?
C7 C6 C5 116.0(6) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N1 C8 C7 122.2(6) . . ?
N1 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N2 C9 C10 121.6(7) . . ?
N2 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 C15 120.7(8) . . ?
C9 C10 C15 119.9(8) . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.8(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 123.5(6) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N3 C14 C5 174.2(9) . . ?
N4 C15 C10 177.2(11) . . ?

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
C8 N1 C4 C5 0.9(8) . . . . ?
Pt1 N1 C4 C5 -178.7(4) . . . . ?
N1 C4 C5 C6 -0.4(9) . . . . ?
N1 C4 C5 C14 177.4(6) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C14 C5 C6 C7 -178.8(6) . . . . ?
C5 C6 C7 C8 1.9(9) . . . . ?
C4 N1 C8 C7 0.0(8) . . . . ?
Pt1 N1 C8 C7 179.6(4) . . . . ?
C6 C7 C8 N1 -1.5(10) . . . . ?
C13 N2 C9 C10 -1.4(9) . . . . ?
Pt1 N2 C9 C10 -179.9(5) . . . . ?
N2 C9 C10 C11 0.7(10) . . . . ?
N2 C9 C10 C15 177.5(7) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C15 C10 C11 C12 -176.1(7) . . . . ?
C10 C11 C12 C13 -1.2(10) . . . . ?
C9 N2 C13 C12 0.9(9) . . . . ?
Pt1 N2 C13 C12 179.3(5) . . . . ?
C11 C12 C13 N2 0.4(10) . . . . ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_[PtMe3(3-NCpy)2I]_Monoclinic
_database_code_depnum_ccdc_archive 'CCDC 1400735'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H17 I N4 Pt'
_chemical_formula_sum            'C15 H17 I N4 Pt'
_chemical_formula_weight         575.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.06443(14)
_cell_length_b                   10.05977(12)
_cell_length_c                   13.11539(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.2805(10)
_cell_angle_gamma                90
_cell_volume                     1722.33(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6012
_cell_measurement_theta_min      2.5370
_cell_measurement_theta_max      32.2110

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    9.938
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.337
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            6122
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         25.249
_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             3115
_reflns_number_gt                2941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury v3.3 (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)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_number_reflns         3115
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.00099(2) 0.12952(2) 0.75532(2) 0.02030(7) Uani 1 1 d . . . . .
I1 I -0.16748(2) 0.30011(3) 0.73670(2) 0.02658(9) Uani 1 1 d . . . . .
N1 N 0.0605(3) 0.2467(4) 0.8867(3) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.0838(2) 0.2527(4) 0.6466(2) 0.0243(8) Uani 1 1 d . . . . .
N3 N -0.1113(4) 0.3891(5) 1.1780(3) 0.0525(13) Uani 1 1 d . . . . .
N4 N 0.0892(3) 0.7190(5) 0.5737(3) 0.0432(10) Uani 1 1 d . . . . .
C1 C -0.0586(3) 0.0173(5) 0.6373(3) 0.0298(10) Uani 1 1 d . . . . .
H1A H -0.0170 -0.0629 0.6300 0.045 Uiso 1 1 calc R U . . .
H1B H -0.0582 0.0691 0.5740 0.045 Uiso 1 1 calc R U . . .
H1C H -0.1291 -0.0080 0.6513 0.045 Uiso 1 1 calc R U . . .
C2 C -0.0729(4) 0.0035(5) 0.8505(3) 0.0340(11) Uani 1 1 d . . . . .
H2A H -0.1455 0.0277 0.8513 0.051 Uiso 1 1 calc R U . . .
H2B H -0.0421 0.0106 0.9196 0.051 Uiso 1 1 calc R U . . .
H2C H -0.0664 -0.0880 0.8260 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1244(3) -0.0005(5) 0.7754(3) 0.0323(10) Uani 1 1 d . . . . .
H3A H 0.1078 -0.0853 0.7420 0.049 Uiso 1 1 calc R U . . .
H3B H 0.1384 -0.0155 0.8485 0.049 Uiso 1 1 calc R U . . .
H3C H 0.1851 0.0382 0.7453 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0038(3) 0.2779(4) 0.9602(3) 0.0275(9) Uani 1 1 d . . . . .
H4 H -0.0741 0.2548 0.9508 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0277(4) 0.3421(5) 1.0488(3) 0.0297(10) Uani 1 1 d . . . . .
C6 C 0.1310(4) 0.3767(5) 1.0633(4) 0.0373(13) Uani 1 1 d . . . . .
H6 H 0.1554 0.4194 1.1241 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1958(4) 0.3471(5) 0.9873(4) 0.0367(12) Uani 1 1 d . . . . .
H7 H 0.2661 0.3708 0.9939 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1580(3) 0.2820(4) 0.9006(3) 0.0297(10) Uani 1 1 d . . . . .
H8 H 0.2040 0.2618 0.8486 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0748(3) 0.3856(4) 0.6464(3) 0.0238(9) Uani 1 1 d . . . . .
H9 H 0.0386 0.4276 0.6990 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1175(3) 0.4642(5) 0.5707(3) 0.0274(9) Uani 1 1 d . . . . .
C11 C 0.1698(3) 0.4036(5) 0.4930(4) 0.0327(10) Uani 1 1 d . . . . .
H11 H 0.1982 0.4548 0.4402 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1793(3) 0.2661(5) 0.4947(3) 0.0363(11) Uani 1 1 d . . . . .
H12 H 0.2159 0.2214 0.4438 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1347(3) 0.1953(5) 0.5715(3) 0.0316(10) Uani 1 1 d . . . . .
H13 H 0.1403 0.1011 0.5710 0.038 Uiso 1 1 calc R U . . .
C14 C -0.0482(4) 0.3695(5) 1.1224(4) 0.0384(12) Uani 1 1 d . . . . .
C15 C 0.1027(4) 0.6053(6) 0.5737(4) 0.0323(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 C1 2.044(4) . ?
Pt1 C2 2.047(4) . ?
Pt1 C3 2.085(4) . ?
Pt1 N1 2.204(3) . ?
Pt1 N2 2.205(4) . ?
Pt1 I1 2.7939(3) . ?
N1 C8 1.328(5) . ?
N1 C4 1.340(6) . ?
N2 C13 1.340(5) . ?
N2 C9 1.343(6) . ?
N3 C14 1.138(7) . ?
N4 C15 1.156(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 C14 1.439(7) . ?
C6 C7 1.365(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(6) . ?
C10 C15 1.434(7) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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 C2 86.86(18) . . ?
C1 Pt1 C3 91.07(18) . . ?
C2 Pt1 C3 85.15(19) . . ?
C1 Pt1 N1 177.60(15) . . ?
C2 Pt1 N1 90.83(16) . . ?
C3 Pt1 N1 89.40(15) . . ?
C1 Pt1 N2 90.12(16) . . ?
C2 Pt1 N2 175.90(16) . . ?
C3 Pt1 N2 92.15(16) . . ?
N1 Pt1 N2 92.22(13) . . ?
C1 Pt1 I1 89.89(12) . . ?
C2 Pt1 I1 92.57(14) . . ?
C3 Pt1 I1 177.47(13) . . ?
N1 Pt1 I1 89.54(9) . . ?
N2 Pt1 I1 90.19(9) . . ?
C8 N1 C4 117.6(4) . . ?
C8 N1 Pt1 123.9(3) . . ?
C4 N1 Pt1 118.4(3) . . ?
C13 N2 C9 118.3(4) . . ?
C13 N2 Pt1 120.2(3) . . ?
C9 N2 Pt1 121.0(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.7(4) . . ?
N1 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C14 117.7(4) . . ?
C6 C5 C14 123.2(4) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 123.2(4) . . ?
N1 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N2 C9 C10 121.7(4) . . ?
N2 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 C15 121.7(4) . . ?
C9 C10 C15 118.7(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N2 C13 C12 123.3(4) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N3 C14 C5 177.2(6) . . ?
N4 C15 C10 178.2(6) . . ?

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
C8 N1 C4 C5 -1.2(6) . . . . ?
Pt1 N1 C4 C5 175.1(3) . . . . ?
N1 C4 C5 C6 0.1(7) . . . . ?
N1 C4 C5 C14 -179.6(4) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C14 C5 C6 C7 -179.1(5) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C4 N1 C8 C7 1.0(7) . . . . ?
Pt1 N1 C8 C7 -175.0(3) . . . . ?
C6 C7 C8 N1 0.3(7) . . . . ?
C13 N2 C9 C10 -0.4(6) . . . . ?
Pt1 N2 C9 C10 -172.7(3) . . . . ?
N2 C9 C10 C11 0.6(6) . . . . ?
N2 C9 C10 C15 178.4(4) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C15 C10 C11 C12 -178.9(4) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C9 N2 C13 C12 0.8(6) . . . . ?
Pt1 N2 C13 C12 173.2(3) . . . . ?
C11 C12 C13 N2 -1.4(7) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.144

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_syn-[PtMe3(3-NCpy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1400738'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C18 H26 I2 N4 Pt2'
_chemical_formula_sum            'C18 H26 I2 N4 Pt2'
_chemical_formula_weight         942.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.74628(16)
_cell_length_b                   30.9134(8)
_cell_length_c                   9.8163(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.4459(18)
_cell_angle_gamma                90
_cell_volume                     2346.41(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8094
_cell_measurement_theta_min      2.0730
_cell_measurement_theta_max      30.7130

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    14.552
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.476
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            14633
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         25.245
_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             4258
_reflns_number_gt                3997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury v3.3 (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+9.4497P] 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_number_reflns         4258
_refine_ls_number_parameters     241
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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 0.44648(4) 0.10140(2) 0.50137(3) 0.02487(10) Uani 1 1 d . . . . .
Pt2 Pt 0.64520(4) 0.21268(2) 0.66149(3) 0.02129(10) Uani 1 1 d . . . . .
I1 I 0.32900(6) 0.16886(2) 0.66304(6) 0.02959(14) Uani 1 1 d . . . . .
I2 I 0.75571(6) 0.14740(2) 0.48807(5) 0.02487(13) Uani 1 1 d . . . . .
N1 N 0.5727(8) 0.0674(2) 0.6793(7) 0.0285(15) Uani 1 1 d . . . . .
N2 N 0.7287(8) 0.1760(2) 0.8489(6) 0.0225(14) Uani 1 1 d . . . . .
N3 N 1.0858(11) -0.0168(3) 0.7632(9) 0.056(2) Uani 1 1 d . . . . .
N4 N 1.1874(11) 0.0794(3) 0.9927(9) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.3252(11) 0.1321(3) 0.3365(9) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.3465 0.1161 0.2530 0.055 Uiso 1 1 calc R U . . .
H1B H 0.3708 0.1616 0.3297 0.055 Uiso 1 1 calc R U . . .
H1C H 0.2005 0.1333 0.3481 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2250(11) 0.0659(3) 0.5189(10) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.1468 0.0816 0.5764 0.060 Uiso 1 1 calc R U . . .
H2B H 0.2544 0.0378 0.5604 0.060 Uiso 1 1 calc R U . . .
H2C H 0.1679 0.0614 0.4282 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5214(11) 0.0543(3) 0.3691(10) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.4315 0.0506 0.2954 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5384 0.0269 0.4185 0.062 Uiso 1 1 calc R U . . .
H3C H 0.6299 0.0629 0.3305 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5656(12) 0.2488(3) 0.4939(8) 0.036(2) Uani 1 1 d . U . . .
H4A H 0.6453 0.2731 0.4843 0.054 Uiso 1 1 calc R U . . .
H4B H 0.4489 0.2600 0.5055 0.054 Uiso 1 1 calc R U . . .
H4C H 0.5644 0.2307 0.4120 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5676(11) 0.2632(3) 0.7781(9) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.6347 0.2632 0.8659 0.051 Uiso 1 1 calc R U . . .
H5B H 0.4444 0.2601 0.7936 0.051 Uiso 1 1 calc R U . . .
H5C H 0.5865 0.2905 0.7305 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8774(11) 0.2440(3) 0.6544(8) 0.0306(19) Uani 1 1 d . . . . .
H6A H 0.8629 0.2745 0.6782 0.046 Uiso 1 1 calc R U . . .
H6B H 0.9184 0.2419 0.5622 0.046 Uiso 1 1 calc R U . . .
H6C H 0.9622 0.2306 0.7196 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7249(10) 0.0471(3) 0.6714(9) 0.0286(18) Uani 1 1 d . . . . .
H7 H 0.7806 0.0474 0.5878 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8024(11) 0.0258(3) 0.7841(10) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.7242(11) 0.0256(3) 0.9083(9) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.7766 0.0114 0.9861 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5695(11) 0.0466(3) 0.9144(9) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.5124 0.0476 0.9973 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4979(11) 0.0663(3) 0.7992(9) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.3888 0.0801 0.8045 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8718(9) 0.1518(3) 0.8586(8) 0.0229(16) Uani 1 1 d . . . . .
H12 H 0.9405 0.1494 0.7820 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9222(10) 0.1300(3) 0.9789(8) 0.0260(17) Uani 1 1 d . . . . .
C14 C 0.8253(11) 0.1341(3) 1.0923(9) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.8577 0.1193 1.1749 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6817(11) 0.1599(3) 1.0822(9) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.6155 0.1647 1.1592 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6352(10) 0.1786(3) 0.9597(8) 0.0300(19) Uani 1 1 d . . . . .
H16 H 0.5301 0.1944 0.9521 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9623(11) 0.0027(3) 0.7708(10) 0.041(2) Uani 1 1 d . . . . .
C18 C 1.0728(11) 0.1023(3) 0.9848(8) 0.033(2) 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 C2 2.052(9) . ?
Pt1 C1 2.055(8) . ?
Pt1 C3 2.057(9) . ?
Pt1 N1 2.216(7) . ?
Pt1 I2 2.7954(6) . ?
Pt1 I1 2.8052(6) . ?
Pt2 C5 2.048(8) . ?
Pt2 C6 2.048(8) . ?
Pt2 C4 2.053(8) . ?
Pt2 N2 2.224(6) . ?
Pt2 I1 2.8000(6) . ?
Pt2 I2 2.8069(6) . ?
N1 C7 1.341(10) . ?
N1 C11 1.342(11) . ?
N2 C12 1.336(10) . ?
N2 C16 1.345(10) . ?
N3 C17 1.137(12) . ?
N4 C18 1.136(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(12) . ?
C8 C17 1.442(12) . ?
C9 C10 1.367(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(11) . ?
C13 C18 1.446(11) . ?
C14 C15 1.367(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C2 Pt1 C1 88.2(4) . . ?
C2 Pt1 C3 86.8(4) . . ?
C1 Pt1 C3 87.9(4) . . ?
C2 Pt1 N1 90.7(3) . . ?
C1 Pt1 N1 178.8(3) . . ?
C3 Pt1 N1 91.9(3) . . ?
C2 Pt1 I2 177.2(3) . . ?
C1 Pt1 I2 94.6(3) . . ?
C3 Pt1 I2 93.2(3) . . ?
N1 Pt1 I2 86.54(17) . . ?
C2 Pt1 I1 92.8(3) . . ?
C1 Pt1 I1 87.3(3) . . ?
C3 Pt1 I1 175.2(3) . . ?
N1 Pt1 I1 92.85(18) . . ?
I2 Pt1 I1 87.497(17) . . ?
C5 Pt2 C6 86.9(3) . . ?
C5 Pt2 C4 87.0(3) . . ?
C6 Pt2 C4 86.4(4) . . ?
C5 Pt2 N2 90.4(3) . . ?
C6 Pt2 N2 93.3(3) . . ?
C4 Pt2 N2 177.5(3) . . ?
C5 Pt2 I1 94.6(3) . . ?
C6 Pt2 I1 178.2(2) . . ?
C4 Pt2 I1 92.7(3) . . ?
N2 Pt2 I1 87.68(16) . . ?
C5 Pt2 I2 176.2(3) . . ?
C6 Pt2 I2 91.1(2) . . ?
C4 Pt2 I2 89.6(3) . . ?
N2 Pt2 I2 92.90(16) . . ?
I1 Pt2 I2 87.375(17) . . ?
Pt2 I1 Pt1 92.462(17) . . ?
Pt1 I2 Pt2 92.521(16) . . ?
C7 N1 C11 117.8(7) . . ?
C7 N1 Pt1 121.6(6) . . ?
C11 N1 Pt1 120.6(5) . . ?
C12 N2 C16 117.4(7) . . ?
C12 N2 Pt2 122.9(5) . . ?
C16 N2 Pt2 119.7(5) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Pt2 C4 H4A 109.5 . . ?
Pt2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Pt2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Pt2 C5 H5A 109.5 . . ?
Pt2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Pt2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Pt2 C6 H6A 109.5 . . ?
Pt2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Pt2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 120.9(8) . . ?
N1 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.5(8) . . ?
C7 C8 C17 119.6(8) . . ?
C9 C8 C17 119.9(8) . . ?
C10 C9 C8 117.7(8) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 119.1(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 124.0(8) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N2 C12 C13 121.3(7) . . ?
N2 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 C18 119.8(7) . . ?
C12 C13 C18 120.3(7) . . ?
C15 C14 C13 118.2(8) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C16 C15 C14 118.8(8) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N2 C16 C15 124.2(8) . . ?
N2 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
N3 C17 C8 177.4(11) . . ?
N4 C18 C13 177.1(10) . . ?

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
C11 N1 C7 C8 0.0(12) . . . . ?
Pt1 N1 C7 C8 -179.8(6) . . . . ?
N1 C7 C8 C9 -1.1(13) . . . . ?
N1 C7 C8 C17 177.3(8) . . . . ?
C7 C8 C9 C10 0.7(14) . . . . ?
C17 C8 C9 C10 -177.6(9) . . . . ?
C8 C9 C10 C11 0.7(14) . . . . ?
C7 N1 C11 C10 1.4(13) . . . . ?
Pt1 N1 C11 C10 -178.7(7) . . . . ?
C9 C10 C11 N1 -1.8(15) . . . . ?
C16 N2 C12 C13 0.1(11) . . . . ?
Pt2 N2 C12 C13 178.5(6) . . . . ?
N2 C12 C13 C14 -1.5(12) . . . . ?
N2 C12 C13 C18 176.9(8) . . . . ?
C12 C13 C14 C15 -0.3(14) . . . . ?
C18 C13 C14 C15 -178.7(9) . . . . ?
C13 C14 C15 C16 3.4(15) . . . . ?
C12 N2 C16 C15 3.3(13) . . . . ?
Pt2 N2 C16 C15 -175.2(8) . . . . ?
C14 C15 C16 N2 -5.1(15) . . . . ?

_refine_diff_density_max         1.363
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.221

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_[PtMe3(3-MeOpy)2I]
_database_code_depnum_ccdc_archive 'CCDC 1400737'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H23 I N2 O2 Pt'
_chemical_formula_sum            'C15 H23 I N2 O2 Pt'
_chemical_formula_weight         585.34

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'
Pt Pt -1.7033 8.3905 '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'
O O 0.0106 0.0060 '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        P2(1)/a
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   14.7578(15)
_cell_length_b                   7.6872(9)
_cell_length_c                   17.2104(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.803(11)
_cell_angle_gamma                90
_cell_volume                     1786.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      28.25

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.588
_shelx_estimated_absorpt_T_min   0.080
_shelx_estimated_absorpt_T_max   0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1635
_exptl_absorpt_correction_T_max  0.5049
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_diffrn_ambient_temperature      193(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  'STOE IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_reflns_number            11502
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_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             3206
_reflns_number_gt                2836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'STOE IPDS Software (1997)'
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_structure_solution    
;
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury v3.3 (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)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         3206
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.03320(2) 0.76936(2) 0.25712(2) 0.01639(8) Uani 1 1 d . . . . .
I1 I -0.08248(3) 0.46944(4) 0.21924(2) 0.02521(11) Uani 1 1 d . . . . .
N1 N 0.0510(3) 0.7622(5) 0.1374(3) 0.0211(9) Uani 1 1 d . . . . .
N2 N 0.1699(3) 0.6205(6) 0.3188(3) 0.0188(9) Uani 1 1 d . . . . .
O1 O -0.1009(3) 0.6988(6) -0.0886(2) 0.0354(10) Uani 1 1 d . . . . .
O2 O 0.4021(3) 0.6600(5) 0.5063(2) 0.0287(9) Uani 1 1 d . . . . .
C1 C 0.0176(5) 0.7865(8) 0.3689(4) 0.0290(13) Uani 1 1 d . . . . .
H1A H 0.0331 0.9051 0.3912 0.043 Uiso 1 1 calc R U . . .
H1B H 0.0630 0.7046 0.4099 0.043 Uiso 1 1 calc R U . . .
H1C H -0.0507 0.7579 0.3597 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0912(4) 0.9172(8) 0.2059(3) 0.0273(12) Uani 1 1 d . . . . .
H2A H -0.1422 0.8704 0.2230 0.041 Uiso 1 1 calc R U . . .
H2B H -0.1155 0.9153 0.1439 0.041 Uiso 1 1 calc R U . . .
H2C H -0.0758 1.0372 0.2263 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1093(4) 1.0011(7) 0.2845(3) 0.0278(12) Uani 1 1 d . . . . .
H3A H 0.0873 1.0736 0.2333 0.042 Uiso 1 1 calc R U . . .
H3B H 0.1805 0.9782 0.3041 0.042 Uiso 1 1 calc R U . . .
H3C H 0.0966 1.0620 0.3291 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0274(4) 0.7251(6) 0.0639(3) 0.0219(11) Uani 1 1 d . . . . .
H4 H -0.0880 0.6917 0.0666 0.026 Uiso 1 1 calc R U . . .
C5 C -0.0233(4) 0.7335(7) -0.0144(3) 0.0242(12) Uani 1 1 d . . . . .
C6 C 0.0652(5) 0.7807(8) -0.0187(4) 0.0324(14) Uani 1 1 d . . . . .
H6 H 0.0705 0.7878 -0.0718 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1448(5) 0.8168(8) 0.0555(4) 0.0323(13) Uani 1 1 d . . . . .
H7 H 0.2064 0.8489 0.0543 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1354(4) 0.8066(8) 0.1320(4) 0.0269(12) Uani 1 1 d . . . . .
H8 H 0.1914 0.8322 0.1828 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2405(4) 0.6841(7) 0.3911(3) 0.0209(11) Uani 1 1 d . . . . .
H9 H 0.2289 0.7915 0.4128 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3286(4) 0.5989(7) 0.4346(3) 0.0206(11) Uani 1 1 d . . . . .
C11 C 0.3451(4) 0.4397(7) 0.4036(3) 0.0231(11) Uani 1 1 d . . . . .
H11 H 0.4048 0.3771 0.4326 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2730(4) 0.3755(7) 0.3305(3) 0.0243(11) Uani 1 1 d . . . . .
H12 H 0.2826 0.2674 0.3081 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1866(4) 0.4677(7) 0.2894(3) 0.0227(11) Uani 1 1 d . . . . .
H13 H 0.1375 0.4215 0.2387 0.027 Uiso 1 1 calc R U . . .
C14 C -0.1931(5) 0.6666(9) -0.0849(4) 0.0370(15) Uani 1 1 d . . . . .
H14A H -0.2441 0.6531 -0.1427 0.055 Uiso 1 1 calc R U . . .
H14B H -0.2103 0.7645 -0.0570 0.055 Uiso 1 1 calc R U . . .
H14C H -0.1891 0.5598 -0.0526 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3909(5) 0.8306(9) 0.5334(4) 0.0393(15) Uani 1 1 d . . . . .
H15A H 0.3810 0.9135 0.4874 0.059 Uiso 1 1 calc R U . . .
H15B H 0.4505 0.8623 0.5833 0.059 Uiso 1 1 calc R U . . .
H15C H 0.3334 0.8335 0.5482 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 C1 2.032(5) . ?
Pt1 C2 2.033(5) . ?
Pt1 C3 2.057(6) . ?
Pt1 N1 2.181(5) . ?
Pt1 N2 2.185(4) . ?
Pt1 I1 2.7852(5) . ?
N1 C8 1.330(8) . ?
N1 C4 1.356(7) . ?
N2 C13 1.341(7) . ?
N2 C9 1.353(7) . ?
O1 C5 1.353(7) . ?
O1 C14 1.410(8) . ?
O2 C10 1.357(6) . ?
O2 C15 1.424(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(9) . ?
C6 C7 1.371(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(7) . ?
C11 C12 1.371(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C1 Pt1 C2 87.0(2) . . ?
C1 Pt1 C3 89.3(2) . . ?
C2 Pt1 C3 85.9(2) . . ?
C1 Pt1 N1 177.7(2) . . ?
C2 Pt1 N1 92.12(19) . . ?
C3 Pt1 N1 88.59(19) . . ?
C1 Pt1 N2 90.5(2) . . ?
C2 Pt1 N2 176.60(19) . . ?
C3 Pt1 N2 91.7(2) . . ?
N1 Pt1 N2 90.32(16) . . ?
C1 Pt1 I1 88.99(18) . . ?
C2 Pt1 I1 90.02(18) . . ?
C3 Pt1 I1 175.68(17) . . ?
N1 Pt1 I1 93.11(11) . . ?
N2 Pt1 I1 92.21(11) . . ?
C8 N1 C4 117.3(5) . . ?
C8 N1 Pt1 122.2(4) . . ?
C4 N1 Pt1 120.3(4) . . ?
C13 N2 C9 118.2(5) . . ?
C13 N2 Pt1 123.4(3) . . ?
C9 N2 Pt1 118.4(3) . . ?
C5 O1 C14 117.2(4) . . ?
C10 O2 C15 117.5(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 123.1(5) . . ?
N1 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
O1 C5 C4 124.0(5) . . ?
O1 C5 C6 117.3(5) . . ?
C4 C5 C6 118.7(5) . . ?
C7 C6 C5 118.3(5) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C8 C7 122.6(5) . . ?
N1 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N2 C9 C10 122.5(5) . . ?
N2 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
O2 C10 C9 124.2(5) . . ?
O2 C10 C11 117.0(5) . . ?
C9 C10 C11 118.8(5) . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N2 C13 C12 122.0(5) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C8 N1 C4 C5 -0.8(8) . . . . ?
Pt1 N1 C4 C5 174.1(4) . . . . ?
C14 O1 C5 C4 5.5(8) . . . . ?
C14 O1 C5 C6 -174.2(6) . . . . ?
N1 C4 C5 O1 -179.3(5) . . . . ?
N1 C4 C5 C6 0.5(8) . . . . ?
O1 C5 C6 C7 179.9(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C4 N1 C8 C7 0.5(8) . . . . ?
Pt1 N1 C8 C7 -174.3(4) . . . . ?
C6 C7 C8 N1 0.1(9) . . . . ?
C13 N2 C9 C10 0.8(7) . . . . ?
Pt1 N2 C9 C10 179.6(4) . . . . ?
C15 O2 C10 C9 -6.4(8) . . . . ?
C15 O2 C10 C11 173.4(5) . . . . ?
N2 C9 C10 O2 178.6(5) . . . . ?
N2 C9 C10 C11 -1.1(8) . . . . ?
O2 C10 C11 C12 -179.0(5) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C9 N2 C13 C12 -0.2(7) . . . . ?
Pt1 N2 C13 C12 -178.9(4) . . . . ?
C11 C12 C13 N2 -0.1(8) . . . . ?

_refine_diff_density_max         2.006
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.192

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_anti-[PtMe3(3-Brpy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1400739'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C16 H26 Br2 I2 N2 Pt2'
_chemical_formula_sum            'C16 H26 Br2 I2 N2 Pt2'
_chemical_formula_weight         1050.19

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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.24465(15)
_cell_length_b                   13.0479(2)
_cell_length_c                   11.24762(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.0865(19)
_cell_angle_gamma                90
_cell_volume                     1205.20(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5402
_cell_measurement_theta_min      2.9240
_cell_measurement_theta_max      30.7240

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    17.474
_shelx_estimated_absorpt_T_min   0.155
_shelx_estimated_absorpt_T_max   0.374
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            7420
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.249
_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             2184
_reflns_number_gt                2082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury v3.3 (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+1.0809P] 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_number_reflns         2184
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.16732(2) 0.03907(2) 0.63341(2) 0.02367(7) Uani 1 1 d . . . . .
I1 I 0.09362(4) -0.13596(2) 0.49694(3) 0.02904(9) Uani 1 1 d . . . . .
Br1 Br -0.34720(6) 0.13691(4) 0.93789(4) 0.03670(13) Uani 1 1 d . . . . .
N1 N -0.0010(4) -0.0097(3) 0.7642(3) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.3249(6) 0.0895(4) 0.5153(5) 0.0418(13) Uani 1 1 d . . . . .
H1A H 0.3040 0.1620 0.4974 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3091 0.0494 0.4415 0.063 Uiso 1 1 calc R U . . .
H1C H 0.4372 0.0812 0.5505 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3599(6) -0.0327(3) 0.7255(5) 0.0369(12) Uani 1 1 d . . . . .
H2A H 0.4558 0.0119 0.7285 0.055 Uiso 1 1 calc R U . . .
H2B H 0.3833 -0.0969 0.6853 0.055 Uiso 1 1 calc R U . . .
H2C H 0.3330 -0.0474 0.8069 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2280(6) 0.1666(4) 0.7315(5) 0.0389(12) Uani 1 1 d . . . . .
H3A H 0.1908 0.1590 0.8114 0.058 Uiso 1 1 calc R U . . .
H3B H 0.1760 0.2267 0.6923 0.058 Uiso 1 1 calc R U . . .
H3C H 0.3465 0.1754 0.7382 0.058 Uiso 1 1 calc R U . . .
C4 C -0.1026(6) 0.0584(3) 0.8063(4) 0.0266(10) Uani 1 1 d . . . . .
H4 H -0.0993 0.1275 0.7799 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2114(6) 0.0319(3) 0.8865(4) 0.0294(11) Uani 1 1 d . . . . .
C6 C -0.2201(6) -0.0670(4) 0.9248(4) 0.0366(12) Uani 1 1 d . . . . .
H6 H -0.2967 -0.0866 0.9789 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1150(7) -0.1375(4) 0.8833(5) 0.0390(12) Uani 1 1 d . . . . .
H7 H -0.1164 -0.2067 0.9096 0.047 Uiso 1 1 calc R U . . .
C8 C -0.0074(6) -0.1068(3) 0.8028(4) 0.0305(11) Uani 1 1 d . . . . .
H8 H 0.0643 -0.1560 0.7738 0.037 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 C3 2.034(5) . ?
Pt1 C2 2.044(5) . ?
Pt1 C1 2.048(5) . ?
Pt1 N1 2.203(4) . ?
Pt1 I1 2.7884(3) . ?
Pt1 I1 2.7958(3) 3_556 ?
I1 Pt1 2.7958(3) 3_556 ?
Br1 C5 1.892(5) . ?
N1 C4 1.336(6) . ?
N1 C8 1.342(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(7) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

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
C3 Pt1 C2 87.5(2) . . ?
C3 Pt1 C1 87.1(2) . . ?
C2 Pt1 C1 88.1(2) . . ?
C3 Pt1 N1 90.75(18) . . ?
C2 Pt1 N1 92.09(18) . . ?
C1 Pt1 N1 177.84(18) . . ?
C3 Pt1 I1 178.29(15) . . ?
C2 Pt1 I1 91.46(14) . . ?
C1 Pt1 I1 91.48(16) . . ?
N1 Pt1 I1 90.67(9) . . ?
C3 Pt1 I1 93.19(14) . 3_556 ?
C2 Pt1 I1 178.82(15) . 3_556 ?
C1 Pt1 I1 91.01(15) . 3_556 ?
N1 Pt1 I1 88.84(9) . 3_556 ?
I1 Pt1 I1 87.803(9) . 3_556 ?
Pt1 I1 Pt1 92.197(10) . 3_556 ?
C4 N1 C8 118.0(4) . . ?
C4 N1 Pt1 119.8(3) . . ?
C8 N1 Pt1 122.3(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.1(4) . . ?
N1 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 Br1 122.6(4) . . ?
C4 C5 Br1 117.2(3) . . ?
C5 C6 C7 118.3(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C7 122.1(4) . . ?
N1 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?

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
C8 N1 C4 C5 -0.1(7) . . . . ?
Pt1 N1 C4 C5 179.0(4) . . . . ?
N1 C4 C5 C6 -0.8(7) . . . . ?
N1 C4 C5 Br1 180.0(3) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
Br1 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 -1.4(8) . . . . ?
C4 N1 C8 C7 0.2(7) . . . . ?
Pt1 N1 C8 C7 -178.9(4) . . . . ?
C6 C7 C8 N1 0.5(8) . . . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3

