# 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 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_[PtMe3(4-Etpy)2I]
_database_code_depnum_ccdc_archive 'CCDC 823795'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;


#==============================================================================
#  3. RESULTS

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C17 H27 I N2 Pt'
_chemical_formula_sum            'C17 H27 I N2 Pt'
_chemical_formula_weight         581.39


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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.0156(17)
_cell_length_b                   12.0304(17)
_cell_length_c                   13.4566(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.370(3)
_cell_angle_gamma                90
_cell_volume                     1900.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    1003
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    9.007
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_diffrn_ambient_temperature      133(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-AXS SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            30865
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5833
_reflns_number_gt                5297
_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, 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)+(0.0168P)²+1.0299P] 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         5833
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0359
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Pt1 Pt 0.18363(2) 0.38784(2) 0.22221(2) 0.01653(2) Uani 1 1 d . . . . .
I1 I 0.39132(2) 0.37963(2) 0.36059(2) 0.02468(3) Uani 1 1 d . . . . .
N1 N 0.21275(13) 0.22085(13) 0.17127(12) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.26540(14) 0.45927(13) 0.10657(11) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.14681(19) 0.54348(17) 0.26866(17) 0.0289(4) Uani 1 1 d . . . . .
H1A H 0.0720 0.5425 0.2868 0.043 Uiso 1 1 calc R U . . .
H1B H 0.1457 0.5967 0.2133 0.043 Uiso 1 1 calc R U . . .
H1C H 0.2051 0.5656 0.3281 0.043 Uiso 1 1 calc R U . . .
C2 C 0.10392(18) 0.32408(17) 0.33030(15) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.1272 0.3662 0.3937 0.039 Uiso 1 1 calc R U . . .
H2B H 0.1253 0.2459 0.3426 0.039 Uiso 1 1 calc R U . . .
H2C H 0.0212 0.3297 0.3062 0.039 Uiso 1 1 calc R U . . .
C3 C 0.02778(19) 0.39839(17) 0.12147(17) 0.0295(4) Uani 1 1 d . . . . .
H3A H -0.0335 0.3912 0.1588 0.044 Uiso 1 1 calc R U . . .
H3B H 0.0215 0.3386 0.0712 0.044 Uiso 1 1 calc R U . . .
H3C H 0.0215 0.4704 0.0867 0.044 Uiso 1 1 calc R U . . .
C4 C 0.12870(17) 0.14576(16) 0.15546(15) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.0565 0.1670 0.1674 0.026 Uiso 1 1 calc R U . . .
C5 C 0.14200(17) 0.03833(15) 0.12251(15) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.0799 -0.0123 0.1129 0.027 Uiso 1 1 calc R U . . .
C6 C 0.24627(16) 0.00476(15) 0.10352(13) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.33413(16) 0.08330(16) 0.12149(14) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.4074 0.0642 0.1108 0.025 Uiso 1 1 calc R U . . .
C8 C 0.31449(16) 0.18841(15) 0.15462(14) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.3755 0.2403 0.1662 0.024 Uiso 1 1 calc R U . . .
C9 C 0.33616(17) 0.54689(15) 0.12806(14) 0.0211(4) Uani 1 1 d . . . . .
H9 H 0.3525 0.5752 0.1955 0.025 Uiso 1 1 calc R U . . .
C10 C 0.38610(18) 0.59741(15) 0.05634(15) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.4349 0.6596 0.0748 0.028 Uiso 1 1 calc R U . . .
C11 C 0.36500(17) 0.55739(16) -0.04293(15) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.29340(19) 0.46639(18) -0.06441(15) 0.0279(4) Uani 1 1 d . . . . .
H12 H 0.2769 0.4357 -0.1310 0.033 Uiso 1 1 calc R U . . .
C13 C 0.24563(18) 0.41977(17) 0.01120(15) 0.0258(4) Uani 1 1 d . . . . .
H13 H 0.1969 0.3573 -0.0053 0.031 Uiso 1 1 calc R U . . .
C14 C 0.26741(18) -0.10814(16) 0.06375(17) 0.0255(4) Uani 1 1 d . . . . .
H14A H 0.3296 -0.1440 0.1136 0.031 Uiso 1 1 calc R U . . .
H14B H 0.2946 -0.0982 -0.0001 0.031 Uiso 1 1 calc R U . . .
C15 C 0.16654(19) -0.18658(18) 0.04274(19) 0.0331(5) Uani 1 1 d . . . . .
H15A H 0.1428 -0.2029 0.1065 0.050 Uiso 1 1 calc R U . . .
H15B H 0.1883 -0.2558 0.0135 0.050 Uiso 1 1 calc R U . . .
H15C H 0.1033 -0.1518 -0.0054 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4175(2) 0.61159(17) -0.12302(17) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.4131 0.5596 -0.1807 0.035 Uiso 1 1 calc R U . . .
H16B H 0.4990 0.6264 -0.0940 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3594(3) 0.7194(2) -0.1620(2) 0.0498(7) Uani 1 1 d . . . . .
H17A H 0.2781 0.7057 -0.1887 0.075 Uiso 1 1 calc R U . . .
H17B H 0.3937 0.7490 -0.2164 0.075 Uiso 1 1 calc R U . . .
H17C H 0.3687 0.7733 -0.1063 0.075 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 2.052(2) . ?
Pt1 C2 2.0539(19) . ?
Pt1 C3 2.067(2) . ?
Pt1 N1 2.1751(15) . ?
Pt1 N2 2.1864(15) . ?
Pt1 I1 2.7773(3) . ?
N1 C4 1.338(2) . ?
N1 C8 1.347(2) . ?
N2 C13 1.341(2) . ?
N2 C9 1.346(2) . ?
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 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(3) . ?
C6 C14 1.501(3) . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 C16 1.509(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.513(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 87.79(8) . . ?
C1 Pt1 C3 85.39(9) . . ?
C2 Pt1 C3 89.60(9) . . ?
C1 Pt1 N1 176.87(7) . . ?
C2 Pt1 N1 90.52(7) . . ?
C3 Pt1 N1 91.97(7) . . ?
C1 Pt1 N2 90.99(7) . . ?
C2 Pt1 N2 178.53(7) . . ?
C3 Pt1 N2 89.50(8) . . ?
N1 Pt1 N2 90.66(6) . . ?
C1 Pt1 I1 92.85(7) . . ?
C2 Pt1 I1 90.01(6) . . ?
C3 Pt1 I1 178.20(7) . . ?
N1 Pt1 I1 89.79(4) . . ?
N2 Pt1 I1 90.86(4) . . ?
C4 N1 C8 117.33(16) . . ?
C4 N1 Pt1 120.46(13) . . ?
C8 N1 Pt1 122.21(12) . . ?
C13 N2 C9 117.21(16) . . ?
C13 N2 Pt1 121.82(13) . . ?
C9 N2 Pt1 120.95(12) . . ?
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 123.06(18) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 119.95(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 116.63(17) . . ?
C5 C6 C14 123.77(17) . . ?
C7 C6 C14 119.58(17) . . ?
C8 C7 C6 120.04(18) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C7 122.96(17) . . ?
N1 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N2 C9 C10 122.90(17) . . ?
N2 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 120.09(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 116.84(18) . . ?
C12 C11 C16 121.94(19) . . ?
C10 C11 C16 121.22(19) . . ?
C11 C12 C13 120.15(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N2 C13 C12 122.79(19) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C6 C14 C15 116.15(18) . . ?
C6 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C6 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C17 112.69(19) . . ?
C11 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C11 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 -0.5(3) . . . . ?
Pt1 N1 C4 C5 179.65(15) . . . . ?
N1 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C4 C5 C6 C14 -177.46(18) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C14 C6 C7 C8 177.74(18) . . . . ?
C4 N1 C8 C7 0.8(3) . . . . ?
Pt1 N1 C8 C7 -179.41(14) . . . . ?
C6 C7 C8 N1 0.1(3) . . . . ?
C13 N2 C9 C10 1.2(3) . . . . ?
Pt1 N2 C9 C10 -177.37(15) . . . . ?
N2 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C10 C11 C16 179.42(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C16 C11 C12 C13 -179.2(2) . . . . ?
C9 N2 C13 C12 -1.0(3) . . . . ?
Pt1 N2 C13 C12 177.61(16) . . . . ?
C11 C12 C13 N2 0.1(3) . . . . ?
C5 C6 C14 C15 0.9(3) . . . . ?
C7 C6 C14 C15 -177.81(19) . . . . ?
C12 C11 C16 C17 103.4(3) . . . . ?
C10 C11 C16 C17 -76.2(3) . . . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.115


_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(4-Mepy)2I]
_database_code_depnum_ccdc_archive 'CCDC 866046'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;


#==============================================================================
#  3. RESULTS

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H23 I N2 Pt'
_chemical_formula_sum            'C15 H23 I N2 Pt'
_chemical_formula_weight         553.34


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'
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                   11.1252(4)
_cell_length_b                   12.8648(5)
_cell_length_c                   12.2536(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.742(2)
_cell_angle_gamma                90
_cell_volume                     1733.40(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4131
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    9.866
_shelx_estimated_absorpt_T_min   0.117
_shelx_estimated_absorpt_T_max   0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4865
_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  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            10387
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3119
_reflns_number_gt                2897
_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, 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)+2.9490P] 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         3119
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_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 0.64415(2) 0.33496(2) 0.35316(2) 0.01815(5) Uani 1 1 d . . . . .
I1 I 0.87071(2) 0.24683(2) 0.42038(2) 0.02393(7) Uani 1 1 d . . . . .
N2 N 0.6828(3) 0.3502(2) 0.1843(2) 0.0186(6) Uani 1 1 d . . . . .
C4 C 0.5879(3) 0.1005(3) 0.3822(3) 0.0223(8) Uani 1 1 d . . . . .
H4 H 0.6395 0.1104 0.4507 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5001(3) 0.1623(3) 0.2137(3) 0.0238(8) Uani 1 1 d . . . . .
H8 H 0.4873 0.2172 0.1614 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7326(3) 0.2726(3) 0.1333(3) 0.0189(8) Uani 1 1 d . . . . .
H9 H 0.7607 0.2128 0.1750 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6482(3) 0.4360(3) 0.1246(3) 0.0199(8) Uani 1 1 d . . . . .
H13 H 0.6159 0.4929 0.1601 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4605(3) -0.0137(3) 0.2612(3) 0.0232(8) Uani 1 1 d . . . . .
C12 C 0.6576(3) 0.4445(3) 0.0142(3) 0.0205(8) Uani 1 1 d . . . . .
H12 H 0.6318 0.5063 -0.0248 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3970(4) -0.1157(3) 0.2366(4) 0.0334(10) Uani 1 1 d . . . . .
H14A H 0.4497 -0.1723 0.2690 0.050 Uiso 1 1 calc R U . . .
H14B H 0.3784 -0.1254 0.1565 0.050 Uiso 1 1 calc R U . . .
H14C H 0.3212 -0.1163 0.2683 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5357(3) 0.0047(3) 0.3604(3) 0.0235(8) Uani 1 1 d . . . . .
H5 H 0.5511 -0.0494 0.4134 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4466(3) 0.0678(3) 0.1858(3) 0.0240(8) Uani 1 1 d . . . . .
H7 H 0.4000 0.0581 0.1149 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7447(3) 0.2759(3) 0.0233(3) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.7803 0.2189 -0.0094 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6001(4) 0.3257(3) 0.5097(3) 0.0301(9) Uani 1 1 d . . . . .
H2A H 0.5423 0.2687 0.5130 0.045 Uiso 1 1 calc R U . . .
H2B H 0.5630 0.3913 0.5280 0.045 Uiso 1 1 calc R U . . .
H2C H 0.6738 0.3128 0.5626 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7094(4) 0.4823(3) 0.3909(3) 0.0296(9) Uani 1 1 d . . . . .
H1A H 0.7295 0.4896 0.4712 0.044 Uiso 1 1 calc R U . . .
H1B H 0.6473 0.5335 0.3625 0.044 Uiso 1 1 calc R U . . .
H1C H 0.7826 0.4939 0.3571 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5699(3) 0.1809(2) 0.3119(2) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.4726(3) 0.3962(3) 0.3091(3) 0.0286(9) Uani 1 1 d . . . . .
H3A H 0.4138 0.3551 0.3428 0.043 Uiso 1 1 calc R U . . .
H3B H 0.4507 0.3946 0.2286 0.043 Uiso 1 1 calc R U . . .
H3C H 0.4715 0.4683 0.3350 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7049(3) 0.3626(3) -0.0403(3) 0.0199(8) Uani 1 1 d . . . . .
C15 C 0.7098(4) 0.3674(3) -0.1621(3) 0.0296(9) Uani 1 1 d . . . . .
H15A H 0.6312 0.3459 -0.2031 0.044 Uiso 1 1 calc R U . . .
H15B H 0.7737 0.3208 -0.1799 0.044 Uiso 1 1 calc R U . . .
H15C H 0.7277 0.4387 -0.1826 0.044 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 C2 2.054(4) . ?
Pt1 C1 2.057(4) . ?
Pt1 C3 2.060(4) . ?
Pt1 N1 2.177(3) . ?
Pt1 N2 2.185(3) . ?
Pt1 I1 2.7724(3) . ?
N2 C9 1.341(4) . ?
N2 C13 1.348(4) . ?
C4 N1 1.342(5) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C8 N1 1.350(5) . ?
C8 C7 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C13 C12 1.377(5) . ?
C13 H13 0.9500 . ?
C6 C5 1.386(5) . ?
C6 C7 1.390(5) . ?
C6 C14 1.500(5) . ?
C12 C11 1.393(5) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C15 1.502(5) . ?
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
C2 Pt1 C1 88.25(17) . . ?
C2 Pt1 C3 85.62(17) . . ?
C1 Pt1 C3 89.30(16) . . ?
C2 Pt1 N1 91.62(14) . . ?
C1 Pt1 N1 178.35(14) . . ?
C3 Pt1 N1 89.06(14) . . ?
C2 Pt1 N2 176.99(14) . . ?
C1 Pt1 N2 90.96(14) . . ?
C3 Pt1 N2 91.46(14) . . ?
N1 Pt1 N2 89.09(11) . . ?
C2 Pt1 I1 91.96(12) . . ?
C1 Pt1 I1 92.07(11) . . ?
C3 Pt1 I1 177.19(12) . . ?
N1 Pt1 I1 89.58(8) . . ?
N2 Pt1 I1 90.97(8) . . ?
C9 N2 C13 117.4(3) . . ?
C9 N2 Pt1 122.0(2) . . ?
C13 N2 Pt1 120.4(2) . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
N1 C8 C7 123.2(3) . . ?
N1 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N2 C9 C10 122.9(3) . . ?
N2 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
N2 C13 C12 122.7(3) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C5 C6 C7 116.5(3) . . ?
C5 C6 C14 121.9(4) . . ?
C7 C6 C14 121.7(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
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 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 . . ?
C4 N1 C8 116.4(3) . . ?
C4 N1 Pt1 122.6(2) . . ?
C8 N1 Pt1 121.0(2) . . ?
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 . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 C15 121.2(3) . . ?
C10 C11 C15 122.1(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 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
C13 N2 C9 C10 -2.6(5) . . . . ?
Pt1 N2 C9 C10 172.2(3) . . . . ?
C9 N2 C13 C12 2.6(5) . . . . ?
Pt1 N2 C13 C12 -172.3(3) . . . . ?
N2 C13 C12 C11 -0.2(5) . . . . ?
N1 C4 C5 C6 0.5(6) . . . . ?
C7 C6 C5 C4 2.7(5) . . . . ?
C14 C6 C5 C4 -177.0(4) . . . . ?
N1 C8 C7 C6 1.7(6) . . . . ?
C5 C6 C7 C8 -3.8(5) . . . . ?
C14 C6 C7 C8 176.0(4) . . . . ?
N2 C9 C10 C11 0.2(5) . . . . ?
C5 C4 N1 C8 -2.6(5) . . . . ?
C5 C4 N1 Pt1 175.8(3) . . . . ?
C7 C8 N1 C4 1.6(5) . . . . ?
C7 C8 N1 Pt1 -176.9(3) . . . . ?
C13 C12 C11 C10 -2.2(5) . . . . ?
C13 C12 C11 C15 176.6(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C15 -176.5(3) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.098


_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(4-CNpy)2I]
_database_code_depnum_ccdc_archive 'CCDC 1037991'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-02-16 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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7124(5)
_cell_length_b                   10.2867(5)
_cell_length_c                   10.3892(5)
_cell_angle_alpha                70.911(3)
_cell_angle_beta                 66.286(3)
_cell_angle_gamma                73.069(3)
_cell_volume                     882.64(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2179
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.696
_shelx_estimated_absorpt_T_min   0.159
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4643
_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  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            6324
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3174
_reflns_number_gt                2985
_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, 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)+(0.0153P)²+1.7349P] 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         3174
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0508
_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
Pt1 Pt 0.28958(2) 0.71559(2) 0.26893(2) 0.02023(7) Uani 1 1 d . . . . .
I1 I 0.58991(3) 0.58087(3) 0.16070(3) 0.02510(8) Uani 1 1 d . . . . .
N1 N 0.3067(4) 0.8368(3) 0.0467(4) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.1991(4) 0.5622(3) 0.2363(3) 0.0201(7) Uani 1 1 d . . . . .
N3 N 0.3364(4) 1.1352(4) -0.4906(4) 0.0380(10) Uani 1 1 d . . . . .
N4 N -0.0394(5) 0.1942(5) 0.1636(5) 0.0416(11) Uani 1 1 d . . . . .
C1 C 0.2684(6) 0.6036(6) 0.4776(5) 0.0374(12) Uani 1 1 d . . . . .
H1A H 0.3648 0.5391 0.4791 0.056 Uiso 1 1 calc R U . . .
H1B H 0.1860 0.5502 0.5148 0.056 Uiso 1 1 calc R U . . .
H1C H 0.2444 0.6681 0.5385 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3639(6) 0.8610(6) 0.3082(5) 0.0370(12) Uani 1 1 d . . . . .
H2A H 0.2760 0.9194 0.3643 0.055 Uiso 1 1 calc R U . . .
H2B H 0.4176 0.9201 0.2160 0.055 Uiso 1 1 calc R U . . .
H2C H 0.4338 0.8132 0.3630 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0666(5) 0.8166(5) 0.3558(5) 0.0309(11) Uani 1 1 d . . . . .
H3A H 0.0612 0.8608 0.4285 0.046 Uiso 1 1 calc R U . . .
H3B H -0.0018 0.7483 0.4014 0.046 Uiso 1 1 calc R U . . .
H3C H 0.0351 0.8883 0.2785 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2615(5) 0.9765(4) 0.0175(5) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.2239 1.0220 0.0944 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2673(5) 1.0563(4) -0.1191(5) 0.0278(10) Uani 1 1 d . . . . .
H5 H 0.2355 1.1551 -0.1365 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3205(4) 0.9896(4) -0.2305(4) 0.0229(9) Uani 1 1 d . . . . .
C7 C 0.3652(5) 0.8445(4) -0.2012(4) 0.0231(9) Uani 1 1 d . . . . .
H7 H 0.3999 0.7962 -0.2757 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3577(5) 0.7730(4) -0.0624(4) 0.0205(9) Uani 1 1 d . . . . .
H8 H 0.3900 0.6742 -0.0425 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2479(5) 0.4241(4) 0.2777(4) 0.0231(9) Uani 1 1 d . . . . .
H9 H 0.3272 0.3933 0.3182 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1883(5) 0.3250(4) 0.2643(4) 0.0228(9) Uani 1 1 d . . . . .
H10 H 0.2264 0.2280 0.2938 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0712(4) 0.3705(4) 0.2065(4) 0.0198(8) Uani 1 1 d . . . . .
C12 C 0.0181(4) 0.5144(4) 0.1644(4) 0.0214(9) Uani 1 1 d . . . . .
H12 H -0.0627 0.5481 0.1256 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0857(5) 0.6054(4) 0.1805(4) 0.0238(9) Uani 1 1 d . . . . .
H13 H 0.0509 0.7032 0.1509 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3298(5) 1.0692(5) -0.3757(5) 0.0277(10) Uani 1 1 d . . . . .
C15 C 0.0071(5) 0.2718(5) 0.1856(5) 0.0271(10) 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 2.047(5) . ?
Pt1 C1 2.053(4) . ?
Pt1 C3 2.077(4) . ?
Pt1 N2 2.186(4) . ?
Pt1 N1 2.201(3) . ?
Pt1 I1 2.7785(3) . ?
N1 C4 1.343(5) . ?
N1 C8 1.343(5) . ?
N2 C9 1.341(5) . ?
N2 C13 1.344(6) . ?
N3 C14 1.150(6) . ?
N4 C15 1.142(6) . ?
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 1.376(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 C14 1.443(6) . ?
C7 C8 1.371(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(6) . ?
C11 C15 1.444(6) . ?
C12 C13 1.374(6) . ?
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
C2 Pt1 C1 87.5(2) . . ?
C2 Pt1 C3 88.4(2) . . ?
C1 Pt1 C3 85.9(2) . . ?
C2 Pt1 N2 177.02(15) . . ?
C1 Pt1 N2 90.98(18) . . ?
C3 Pt1 N2 88.95(16) . . ?
C2 Pt1 N1 92.91(18) . . ?
C1 Pt1 N1 178.74(17) . . ?
C3 Pt1 N1 92.89(16) . . ?
N2 Pt1 N1 88.56(13) . . ?
C2 Pt1 I1 90.29(15) . . ?
C1 Pt1 I1 92.60(14) . . ?
C3 Pt1 I1 178.06(14) . . ?
N2 Pt1 I1 92.34(9) . . ?
N1 Pt1 I1 88.60(9) . . ?
C4 N1 C8 118.2(4) . . ?
C4 N1 Pt1 120.7(3) . . ?
C8 N1 Pt1 121.1(3) . . ?
C9 N2 C13 118.4(4) . . ?
C9 N2 Pt1 121.8(3) . . ?
C13 N2 Pt1 119.8(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 122.8(4) . . ?
N1 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 C14 120.4(4) . . ?
C7 C6 C14 120.2(4) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N1 C8 C7 122.8(4) . . ?
N1 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N2 C9 C10 123.1(4) . . ?
N2 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 118.2(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 C15 120.9(4) . . ?
C12 C11 C15 119.9(4) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N2 C13 C12 122.8(4) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N3 C14 C6 178.6(5) . . ?
N4 C15 C11 177.3(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 -0.9(6) . . . . ?
Pt1 N1 C4 C5 -178.8(3) . . . . ?
N1 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C6 C14 -179.5(4) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C14 C6 C7 C8 178.6(4) . . . . ?
C4 N1 C8 C7 -0.1(6) . . . . ?
Pt1 N1 C8 C7 177.8(3) . . . . ?
C6 C7 C8 N1 1.2(6) . . . . ?
C13 N2 C9 C10 0.7(6) . . . . ?
Pt1 N2 C9 C10 177.1(3) . . . . ?
N2 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C9 C10 C11 C15 178.1(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C15 C11 C12 C13 -177.4(4) . . . . ?
C9 N2 C13 C12 0.1(6) . . . . ?
Pt1 N2 C13 C12 -176.4(3) . . . . ?
C11 C12 C13 N2 -0.8(6) . . . . ?

_refine_diff_density_max         0.936
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.123

_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(4-CNpy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1037992'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-02-16 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                   8.88211(18)
_cell_length_b                   12.0880(2)
_cell_length_c                   22.6364(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.0938(19)
_cell_angle_gamma                90
_cell_volume                     2399.86(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6186
_cell_measurement_theta_min      2.3580
_cell_measurement_theta_max      30.6990

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.228
_shelx_estimated_absorpt_T_min   0.060
_shelx_estimated_absorpt_T_max   0.209
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_T_max  0.344
_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_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            8366
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4241
_reflns_number_gt                3853
_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)+(0.0220P)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         4241
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.40273(3) 0.57907(2) 0.27187(2) 0.02052(9) Uani 1 1 d . . . . .
Pt2 Pt 0.74680(3) 0.44035(2) 0.38638(2) 0.02189(9) Uani 1 1 d . . . . .
I1 I 0.71511(5) 0.54602(4) 0.27549(2) 0.02547(12) Uani 1 1 d . . . . .
I2 I 0.43135(5) 0.45478(4) 0.37705(2) 0.02409(12) Uani 1 1 d . . . . .
N1 N 0.4477(5) 0.7305(5) 0.3254(2) 0.0207(12) Uani 1 1 d . . . . .
N2 N 0.7773(6) 0.6044(5) 0.4297(2) 0.0251(14) Uani 1 1 d . . . . .
N3 N 0.5331(7) 1.1088(6) 0.4481(3) 0.0472(18) Uani 1 1 d . . . . .
N4 N 0.8689(7) 0.9901(6) 0.5468(3) 0.0485(19) Uani 1 1 d . . . . .
C1 C 0.3586(8) 0.4405(6) 0.2215(3) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.2629 0.4073 0.2292 0.057 Uiso 1 1 calc R U . . .
H1B H 0.4420 0.3874 0.2319 0.057 Uiso 1 1 calc R U . . .
H1C H 0.3495 0.4598 0.1790 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3770(8) 0.6669(7) 0.1937(3) 0.0376(19) Uani 1 1 d . . . . .
H2A H 0.4720 0.6639 0.1768 0.056 Uiso 1 1 calc R U . . .
H2B H 0.3528 0.7440 0.2016 0.056 Uiso 1 1 calc R U . . .
H2C H 0.2941 0.6347 0.1652 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1733(7) 0.6000(7) 0.2679(3) 0.0361(19) Uani 1 1 d . . . . .
H3A H 0.1226 0.5911 0.2264 0.054 Uiso 1 1 calc R U . . .
H3B H 0.1529 0.6744 0.2820 0.054 Uiso 1 1 calc R U . . .
H3C H 0.1341 0.5447 0.2932 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7268(8) 0.2863(6) 0.3488(3) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.8272 0.2509 0.3536 0.058 Uiso 1 1 calc R U . . .
H4B H 0.6859 0.2926 0.3061 0.058 Uiso 1 1 calc R U . . .
H4C H 0.6576 0.2414 0.3686 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9782(7) 0.4221(6) 0.3920(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 1.0301 0.4681 0.4247 0.062 Uiso 1 1 calc R U . . .
H5B H 1.0093 0.4452 0.3542 0.062 Uiso 1 1 calc R U . . .
H5C H 1.0057 0.3444 0.3998 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7689(8) 0.3621(7) 0.4673(3) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.6678 0.3512 0.4785 0.061 Uiso 1 1 calc R U . . .
H6B H 0.8314 0.4074 0.4977 0.061 Uiso 1 1 calc R U . . .
H6C H 0.8181 0.2901 0.4645 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3769(7) 0.7497(6) 0.3733(3) 0.0233(15) Uani 1 1 d . . . . .
H7 H 0.3096 0.6951 0.3843 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3986(7) 0.8439(6) 0.4062(3) 0.0237(15) Uani 1 1 d . . . . .
H8 H 0.3480 0.8543 0.4398 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4947(7) 0.9241(6) 0.3904(3) 0.0235(16) Uani 1 1 d . . . . .
C10 C 0.5687(7) 0.9057(6) 0.3429(3) 0.0268(17) Uani 1 1 d . . . . .
H10 H 0.6373 0.9593 0.3318 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5429(7) 0.8086(6) 0.3111(3) 0.0249(16) Uani 1 1 d . . . . .
H11 H 0.5944 0.7966 0.2780 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7060(7) 0.6288(6) 0.4763(3) 0.0283(17) Uani 1 1 d . . . . .
H12 H 0.6380 0.5759 0.4884 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7274(7) 0.7272(6) 0.5070(3) 0.0309(18) Uani 1 1 d . . . . .
H13 H 0.6756 0.7416 0.5398 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8252(7) 0.8041(6) 0.4894(3) 0.0278(17) Uani 1 1 d . . . . .
C15 C 0.9003(7) 0.7808(6) 0.4420(3) 0.0245(16) Uani 1 1 d . . . . .
H15 H 0.9686 0.8330 0.4293 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8743(7) 0.6804(6) 0.4135(3) 0.0267(16) Uani 1 1 d . . . . .
H16 H 0.9267 0.6641 0.3810 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5172(8) 1.0270(7) 0.4231(3) 0.0311(17) Uani 1 1 d . . . . .
C18 C 0.8509(8) 0.9103(7) 0.5208(3) 0.0337(19) 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 2.030(7) . ?
Pt1 C3 2.042(6) . ?
Pt1 C2 2.045(7) . ?
Pt1 N1 2.196(5) . ?
Pt1 I1 2.7916(5) . ?
Pt1 I2 2.7927(5) . ?
Pt2 C6 2.043(7) . ?
Pt2 C4 2.044(7) . ?
Pt2 C5 2.051(6) . ?
Pt2 N2 2.209(6) . ?
Pt2 I2 2.7819(5) . ?
Pt2 I1 2.7906(5) . ?
N1 C11 1.341(8) . ?
N1 C7 1.357(7) . ?
N2 C12 1.346(8) . ?
N2 C16 1.350(8) . ?
N3 C17 1.136(10) . ?
N4 C18 1.128(9) . ?
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 1.357(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(9) . ?
C9 C17 1.446(10) . ?
C10 C11 1.376(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.376(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 C18 1.469(10) . ?
C15 C16 1.377(9) . ?
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
C1 Pt1 C3 88.5(3) . . ?
C1 Pt1 C2 87.5(3) . . ?
C3 Pt1 C2 85.6(3) . . ?
C1 Pt1 N1 179.1(3) . . ?
C3 Pt1 N1 90.8(3) . . ?
C2 Pt1 N1 91.8(3) . . ?
C1 Pt1 I1 90.1(2) . . ?
C3 Pt1 I1 178.6(2) . . ?
C2 Pt1 I1 94.2(2) . . ?
N1 Pt1 I1 90.57(12) . . ?
C1 Pt1 I2 91.1(2) . . ?
C3 Pt1 I2 93.5(2) . . ?
C2 Pt1 I2 178.3(2) . . ?
N1 Pt1 I2 89.65(14) . . ?
I1 Pt1 I2 86.668(14) . . ?
C6 Pt2 C4 86.6(3) . . ?
C6 Pt2 C5 86.6(3) . . ?
C4 Pt2 C5 87.0(3) . . ?
C6 Pt2 N2 91.7(3) . . ?
C4 Pt2 N2 177.5(3) . . ?
C5 Pt2 N2 91.0(3) . . ?
C6 Pt2 I2 92.9(2) . . ?
C4 Pt2 I2 90.30(19) . . ?
C5 Pt2 I2 177.3(2) . . ?
N2 Pt2 I2 91.66(13) . . ?
C6 Pt2 I1 179.6(2) . . ?
C4 Pt2 I1 93.0(2) . . ?
C5 Pt2 I1 93.6(2) . . ?
N2 Pt2 I1 88.64(14) . . ?
I2 Pt2 I1 86.898(14) . . ?
Pt2 I1 Pt1 92.888(15) . . ?
Pt2 I2 Pt1 93.052(14) . . ?
C11 N1 C7 117.5(6) . . ?
C11 N1 Pt1 121.4(4) . . ?
C7 N1 Pt1 121.1(4) . . ?
C12 N2 C16 117.6(6) . . ?
C12 N2 Pt2 120.3(5) . . ?
C16 N2 Pt2 122.0(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 122.6(6) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 C17 120.0(7) . . ?
C8 C9 C17 121.0(6) . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 122.3(6) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N2 C12 C13 122.8(7) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 C18 120.5(7) . . ?
C15 C14 C18 119.9(7) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N2 C16 C15 122.6(6) . . ?
N2 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N3 C17 C9 178.8(9) . . ?
N4 C18 C14 177.4(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
C11 N1 C7 C8 0.4(9) . . . . ?
Pt1 N1 C7 C8 -177.9(5) . . . . ?
N1 C7 C8 C9 0.6(10) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C7 C8 C9 C17 178.0(6) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C17 C9 C10 C11 -178.2(6) . . . . ?
C7 N1 C11 C10 -0.6(9) . . . . ?
Pt1 N1 C11 C10 177.8(5) . . . . ?
C9 C10 C11 N1 -0.4(10) . . . . ?
C16 N2 C12 C13 0.4(10) . . . . ?
Pt2 N2 C12 C13 176.3(5) . . . . ?
N2 C12 C13 C14 0.3(11) . . . . ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C12 C13 C14 C18 179.8(6) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C18 C14 C15 C16 179.8(6) . . . . ?
C12 N2 C16 C15 -0.9(10) . . . . ?
Pt2 N2 C16 C15 -176.7(5) . . . . ?
C14 C15 C16 N2 0.6(10) . . . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.204

_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(4-CNpy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1037993'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-02-16 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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.0595(2)
_cell_length_b                   11.2505(3)
_cell_length_c                   13.6434(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.090(3)
_cell_angle_gamma                90
_cell_volume                     1188.64(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3067
_cell_measurement_theta_min      2.6250
_cell_measurement_theta_max      30.6590

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.363
_shelx_estimated_absorpt_T_min   0.074
_shelx_estimated_absorpt_T_max   0.207
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  0.405
_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            4366
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2161
_reflns_number_gt                2025
_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)+(0.0532P)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     SHELXL
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2161
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.10014(3) 0.40934(2) 0.40239(2) 0.02481(16) Uani 1 1 d . . . . .
I1 I -0.16370(6) 0.57560(4) 0.38658(4) 0.02906(17) Uani 1 1 d . . . . .
N1 N -0.0920(7) 0.2677(5) 0.3972(4) 0.0241(12) Uani 1 1 d . . . . .
N2 N -0.5571(11) -0.0741(7) 0.3788(6) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.2772(10) 0.5397(8) 0.4039(6) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.3342 0.5624 0.4746 0.067 Uiso 1 1 calc R U . . .
H1B H 0.2187 0.6090 0.3663 0.067 Uiso 1 1 calc R U . . .
H1C H 0.3636 0.5101 0.3716 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2907(11) 0.2846(8) 0.4134(7) 0.049(2) Uani 1 1 d . . . . .
H2A H 0.3765 0.3152 0.3810 0.074 Uiso 1 1 calc R U . . .
H2B H 0.2397 0.2114 0.3789 0.074 Uiso 1 1 calc R U . . .
H2C H 0.3468 0.2677 0.4854 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0634(14) 0.4029(8) 0.2465(7) 0.051(3) Uani 1 1 d . . . . .
H3A H -0.0212 0.4634 0.2134 0.077 Uiso 1 1 calc R U . . .
H3B H 0.0207 0.3241 0.2210 0.077 Uiso 1 1 calc R U . . .
H3C H 0.1732 0.4183 0.2312 0.077 Uiso 1 1 calc R U . . .
C4 C -0.2387(8) 0.2633(6) 0.3200(5) 0.0282(15) Uani 1 1 d . . . . .
H4 H -0.2561 0.3219 0.2680 0.034 Uiso 1 1 calc R U . . .
C5 C -0.3634(8) 0.1792(6) 0.3126(5) 0.0282(15) Uani 1 1 d . . . . .
H5 H -0.4656 0.1798 0.2574 0.034 Uiso 1 1 calc R U . . .
C6 C -0.3373(10) 0.0933(6) 0.3872(6) 0.0289(17) Uani 1 1 d . . . . .
C7 C -0.1861(10) 0.0961(6) 0.4679(6) 0.0304(17) Uani 1 1 d . . . . .
H7 H -0.1656 0.0383 0.5207 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0686(8) 0.1837(6) 0.4689(5) 0.0279(15) Uani 1 1 d . . . . .
H8 H 0.0349 0.1851 0.5233 0.033 Uiso 1 1 calc R U . . .
C9 C -0.4620(10) -0.0001(8) 0.3821(5) 0.0369(18) 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 2.042(8) . ?
Pt1 C2 2.055(8) . ?
Pt1 C3 2.065(8) . ?
Pt1 N1 2.209(6) . ?
Pt1 I1 2.7863(5) 3_566 ?
Pt1 I1 2.7952(5) . ?
I1 Pt1 2.7862(5) 3_566 ?
N1 C8 1.335(8) . ?
N1 C4 1.349(8) . ?
N2 C9 1.124(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 1.364(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(11) . ?
C6 C9 1.443(10) . ?
C7 C8 1.365(10) . ?
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
C1 Pt1 C2 89.1(4) . . ?
C1 Pt1 C3 86.3(4) . . ?
C2 Pt1 C3 86.7(4) . . ?
C1 Pt1 N1 178.8(3) . . ?
C2 Pt1 N1 90.7(3) . . ?
C3 Pt1 N1 92.4(3) . . ?
C1 Pt1 I1 91.0(2) . 3_566 ?
C2 Pt1 I1 92.7(2) . 3_566 ?
C3 Pt1 I1 177.3(3) . 3_566 ?
N1 Pt1 I1 90.19(13) . 3_566 ?
C1 Pt1 I1 92.0(3) . . ?
C2 Pt1 I1 178.9(3) . . ?
C3 Pt1 I1 93.1(3) . . ?
N1 Pt1 I1 88.19(14) . . ?
I1 Pt1 I1 87.540(15) 3_566 . ?
Pt1 I1 Pt1 92.460(15) 3_566 . ?
C8 N1 C4 117.5(6) . . ?
C8 N1 Pt1 122.1(4) . . ?
C4 N1 Pt1 120.4(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 123.5(6) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 C9 120.9(7) . . ?
C7 C6 C9 119.9(7) . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N1 C8 C7 123.2(6) . . ?
N1 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N2 C9 C6 178.9(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
C8 N1 C4 C5 0.9(9) . . . . ?
Pt1 N1 C4 C5 -179.3(5) . . . . ?
N1 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C4 C5 C6 C9 -178.2(7) . . . . ?
C5 C6 C7 C8 -0.7(11) . . . . ?
C9 C6 C7 C8 178.2(7) . . . . ?
C4 N1 C8 C7 -0.9(10) . . . . ?
Pt1 N1 C8 C7 179.4(5) . . . . ?
C6 C7 C8 N1 0.8(11) . . . . ?

_refine_diff_density_max         2.079
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.245

_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(4-OMepy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1037994'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C18 H32 I2 N2 O2 Pt2'
_chemical_formula_sum            'C18 H32 I2 N2 O2 Pt2'
_chemical_formula_weight         952.43

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        '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                   10.4070(9)
_cell_length_b                   11.7649(6)
_cell_length_c                   20.7823(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.377(10)
_cell_angle_gamma                90
_cell_volume                     2517.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    13.568
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0529
_exptl_absorpt_correction_T_max  0.1115
_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            17067
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4544
_reflns_number_gt                3664
_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)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4544
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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 0.70531(2) -0.10342(2) 0.10865(2) 0.02579(7) Uani 1 1 d . . . . .
Pt2 Pt 1.06064(2) -0.05496(2) 0.21440(2) 0.02927(7) Uani 1 1 d . . . . .
I1 I 0.80173(4) -0.04752(4) 0.23677(2) 0.03353(10) Uani 1 1 d . . . . .
I2 I 0.96505(3) -0.13191(3) 0.08914(2) 0.02910(9) Uani 1 1 d . . . . .
N1 N 0.7064(4) 0.0782(4) 0.0845(2) 0.0280(11) Uani 1 1 d . . . . .
N2 N 1.0500(4) 0.1171(4) 0.1755(2) 0.0284(11) Uani 1 1 d . . . . .
O1 O 0.6692(7) 0.4188(5) 0.0348(3) 0.0653(16) Uani 1 1 d . . . . .
O2 O 1.0316(6) 0.4389(4) 0.0945(3) 0.0606(15) Uani 1 1 d . . . . .
C1 C 0.6951(7) -0.2722(6) 0.1305(4) 0.0426(16) Uani 1 1 d . . . . .
H1A H 0.6061 -0.2913 0.1368 0.085(6) Uiso 1 1 calc R U . . .
H1B H 0.7546 -0.2887 0.1704 0.085(6) Uiso 1 1 calc R U . . .
H1C H 0.7196 -0.3176 0.0946 0.085(6) Uiso 1 1 calc R U . . .
C2 C 0.6355(6) -0.1441(7) 0.0143(3) 0.0435(17) Uani 1 1 d . . . . .
H2A H 0.6339 -0.2269 0.0093 0.085(6) Uiso 1 1 calc R U . . .
H2B H 0.6920 -0.1109 -0.0146 0.085(6) Uiso 1 1 calc R U . . .
H2C H 0.5474 -0.1139 0.0031 0.085(6) Uiso 1 1 calc R U . . .
C3 C 0.5170(6) -0.0924(7) 0.1231(4) 0.0429(17) Uani 1 1 d . . . . .
H3A H 0.4797 -0.0209 0.1048 0.085(6) Uiso 1 1 calc R U . . .
H3B H 0.5123 -0.0946 0.1698 0.085(6) Uiso 1 1 calc R U . . .
H3C H 0.4680 -0.1564 0.1016 0.085(6) Uiso 1 1 calc R U . . .
C4 C 1.0796(7) -0.2166(7) 0.2504(4) 0.0499(19) Uani 1 1 d . . . . .
H4A H 1.1431 -0.2582 0.2289 0.085(6) Uiso 1 1 calc R U . . .
H4B H 0.9955 -0.2554 0.2422 0.085(6) Uiso 1 1 calc R U . . .
H4C H 1.1094 -0.2139 0.2973 0.085(6) Uiso 1 1 calc R U . . .
C6 C 1.1281(7) 0.0046(8) 0.3047(3) 0.052(2) Uani 1 1 d . . . . .
H6A H 1.2116 -0.0313 0.3206 0.085(6) Uiso 1 1 calc R U . . .
H6B H 1.0656 -0.0132 0.3342 0.085(6) Uiso 1 1 calc R U . . .
H6C H 1.1396 0.0872 0.3028 0.085(6) Uiso 1 1 calc R U . . .
C5 C 1.2494(6) -0.0654(8) 0.2008(4) 0.052(2) Uani 1 1 d . . . . .
H5A H 1.2863 0.0112 0.2006 0.085(6) Uiso 1 1 calc R U . . .
H5B H 1.2550 -0.1026 0.1591 0.085(6) Uiso 1 1 calc R U . . .
H5C H 1.2981 -0.1098 0.2361 0.085(6) Uiso 1 1 calc R U . . .
C7 C 0.6457(6) 0.1560(6) 0.1180(3) 0.0313(13) Uani 1 1 d . . . . .
H7 H 0.6099 0.1307 0.1550 0.085(6) Uiso 1 1 calc R U . . .
C8 C 0.6333(6) 0.2674(6) 0.1019(3) 0.0373(15) Uani 1 1 d . . . . .
H8 H 0.5887 0.3178 0.1267 0.085(6) Uiso 1 1 calc R U . . .
C9 C 0.6866(7) 0.3070(6) 0.0488(3) 0.0390(15) Uani 1 1 d . . . . .
C10 C 0.7513(6) 0.2299(6) 0.0138(3) 0.0371(15) Uani 1 1 d . . . . .
H10 H 0.7886 0.2539 -0.0230 0.085(6) Uiso 1 1 calc R U . . .
C11 C 0.7598(6) 0.1190(6) 0.0337(3) 0.0316(14) Uani 1 1 d . . . . .
H11 H 0.8061 0.0675 0.0104 0.085(6) Uiso 1 1 calc R U . . .
C12 C 0.9864(6) 0.2010(6) 0.2005(3) 0.0342(14) Uani 1 1 d . . . . .
H12 H 0.9454 0.1840 0.2373 0.085(6) Uiso 1 1 calc R U . . .
C13 C 0.9759(6) 0.3097(6) 0.1771(3) 0.0379(15) Uani 1 1 d . . . . .
H13 H 0.9287 0.3654 0.1970 0.085(6) Uiso 1 1 calc R U . . .
C14 C 1.0356(6) 0.3372(6) 0.1234(3) 0.0379(15) Uani 1 1 d . . . . .
C15 C 1.1026(6) 0.2505(6) 0.0965(3) 0.0381(15) Uani 1 1 d . . . . .
H15 H 1.1452 0.2651 0.0599 0.085(6) Uiso 1 1 calc R U . . .
C16 C 1.1059(6) 0.1453(6) 0.1233(3) 0.0350(15) Uani 1 1 d . . . . .
H16 H 1.1509 0.0874 0.1038 0.085(6) Uiso 1 1 calc R U . . .
C17 C 0.7159(14) 0.4632(8) -0.0210(5) 0.094(4) Uani 1 1 d . . . . .
H17A H 0.8108 0.4565 -0.0155 0.077(12) Uiso 1 1 calc R U . . .
H17B H 0.6913 0.5434 -0.0265 0.077(12) Uiso 1 1 calc R U . . .
H17C H 0.6780 0.4203 -0.0596 0.077(12) Uiso 1 1 calc R U . . .
C18 C 0.9658(10) 0.5301(7) 0.1226(6) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.8743 0.5100 0.1219 0.077(12) Uiso 1 1 calc R U . . .
H18B H 0.9720 0.5997 0.0974 0.077(12) Uiso 1 1 calc R U . . .
H18C H 1.0065 0.5424 0.1676 0.077(12) 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 2.030(6) . ?
Pt1 C1 2.043(7) . ?
Pt1 C2 2.045(7) . ?
Pt1 N1 2.196(5) . ?
Pt1 I1 2.7839(5) . ?
Pt1 I2 2.8112(5) . ?
Pt2 C5 2.029(6) . ?
Pt2 C6 2.030(7) . ?
Pt2 C4 2.043(8) . ?
Pt2 N2 2.176(5) . ?
Pt2 I2 2.7986(5) . ?
Pt2 I1 2.8017(5) . ?
N1 C11 1.350(7) . ?
N1 C7 1.360(8) . ?
N2 C12 1.336(8) . ?
N2 C16 1.346(7) . ?
O1 C9 1.354(9) . ?
O1 C17 1.421(10) . ?
O2 C14 1.338(9) . ?
O2 C18 1.441(9) . ?
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 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.354(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(9) . ?
C10 C11 1.367(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.366(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(9) . ?
C15 C16 1.355(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C3 Pt1 C1 86.9(3) . . ?
C3 Pt1 C2 86.6(3) . . ?
C1 Pt1 C2 87.8(3) . . ?
C3 Pt1 N1 90.5(3) . . ?
C1 Pt1 N1 177.3(2) . . ?
C2 Pt1 N1 91.2(3) . . ?
C3 Pt1 I1 93.7(2) . . ?
C1 Pt1 I1 92.3(2) . . ?
C2 Pt1 I1 179.6(2) . . ?
N1 Pt1 I1 88.61(13) . . ?
C3 Pt1 I2 176.8(2) . . ?
C1 Pt1 I2 89.92(19) . . ?
C2 Pt1 I2 92.78(18) . . ?
N1 Pt1 I2 92.64(12) . . ?
I1 Pt1 I2 86.907(16) . . ?
C5 Pt2 C6 86.5(3) . . ?
C5 Pt2 C4 87.2(3) . . ?
C6 Pt2 C4 88.9(3) . . ?
C5 Pt2 N2 90.1(3) . . ?
C6 Pt2 N2 90.8(3) . . ?
C4 Pt2 N2 177.3(2) . . ?
C5 Pt2 I2 94.1(2) . . ?
C6 Pt2 I2 178.6(3) . . ?
C4 Pt2 I2 92.4(2) . . ?
N2 Pt2 I2 87.91(13) . . ?
C5 Pt2 I1 177.7(2) . . ?
C6 Pt2 I1 92.7(2) . . ?
C4 Pt2 I1 90.7(2) . . ?
N2 Pt2 I1 91.98(12) . . ?
I2 Pt2 I1 86.809(16) . . ?
Pt1 I1 Pt2 93.166(15) . . ?
Pt2 I2 Pt1 92.646(15) . . ?
C11 N1 C7 115.8(5) . . ?
C11 N1 Pt1 122.8(4) . . ?
C7 N1 Pt1 121.3(4) . . ?
C12 N2 C16 115.3(6) . . ?
C12 N2 Pt2 123.0(4) . . ?
C16 N2 Pt2 121.6(4) . . ?
C9 O1 C17 118.8(6) . . ?
C14 O2 C18 118.0(6) . . ?
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 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 . . ?
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 . . ?
C8 C7 N1 124.0(5) . . ?
C8 C7 H7 118.0 . . ?
N1 C7 H7 118.0 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
O1 C9 C8 116.2(6) . . ?
O1 C9 C10 125.4(6) . . ?
C8 C9 C10 118.4(6) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 124.1(6) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N2 C12 C13 124.8(6) . . ?
N2 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
O2 C14 C13 125.5(6) . . ?
O2 C14 C15 117.3(6) . . ?
C13 C14 C15 117.2(6) . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N2 C16 C15 124.6(6) . . ?
N2 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C11 N1 C7 C8 2.3(9) . . . . ?
Pt1 N1 C7 C8 -174.0(5) . . . . ?
N1 C7 C8 C9 -1.0(10) . . . . ?
C17 O1 C9 C8 -176.9(9) . . . . ?
C17 O1 C9 C10 2.1(13) . . . . ?
C7 C8 C9 O1 179.1(6) . . . . ?
C7 C8 C9 C10 0.0(10) . . . . ?
O1 C9 C10 C11 -179.4(7) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C7 N1 C11 C10 -2.6(9) . . . . ?
Pt1 N1 C11 C10 173.6(5) . . . . ?
C9 C10 C11 N1 1.8(10) . . . . ?
C16 N2 C12 C13 -0.3(9) . . . . ?
Pt2 N2 C12 C13 -179.1(5) . . . . ?
N2 C12 C13 C14 -0.3(10) . . . . ?
C18 O2 C14 C13 3.3(11) . . . . ?
C18 O2 C14 C15 -178.4(8) . . . . ?
C12 C13 C14 O2 178.6(7) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
O2 C14 C15 C16 -178.2(6) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C12 N2 C16 C15 1.0(10) . . . . ?
Pt2 N2 C16 C15 179.7(5) . . . . ?
C14 C15 C16 N2 -0.9(11) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.177

_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(4-Etpy)I]2
_database_code_depnum_ccdc_archive 'CCDC 1037995'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C20 H36 I2 N2 Pt2'
_chemical_formula_sum            'C20 H36 I2 N2 Pt2'
_chemical_formula_weight         948.49

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        Pnam
_space_group_name_Hall           '-P 2c 2n'

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

_cell_length_a                   10.7003(10)
_cell_length_b                   12.7871(9)
_cell_length_c                   18.4091(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2518.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.1

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    13.554
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0562
_exptl_absorpt_correction_T_max  0.1480
_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            16248
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.326
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             2215
_reflns_number_gt                2023
_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)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00201(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2215
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.15483(2) 0.06646(2) 0.36006(2) 0.02444(17) Uani 1 1 d . . . . .
I1 I 0.23231(5) -0.07213(5) 0.2500 0.0288(2) Uani 1 2 d S T P . .
I2 I 0.10711(6) 0.20968(5) 0.2500 0.0288(2) Uani 1 2 d S T P . .
N1 N -0.0365(5) 0.0067(5) 0.3527(3) 0.0264(13) Uani 1 1 d . . . . .
C1 C 0.3345(7) 0.1209(7) 0.3700(4) 0.0381(19) Uani 1 1 d . . . . .
H1A H 0.3373 0.1757 0.4072 0.062(7) Uiso 1 1 calc R U . . .
H1B H 0.3623 0.1498 0.3234 0.062(7) Uiso 1 1 calc R U . . .
H1C H 0.3897 0.0633 0.3842 0.062(7) Uiso 1 1 calc R U . . .
C2 C 0.1918(8) -0.0344(7) 0.4427(4) 0.0427(18) Uani 1 1 d . . . . .
H2A H 0.2553 -0.0040 0.4747 0.062(7) Uiso 1 1 calc R U . . .
H2B H 0.2227 -0.1006 0.4227 0.062(7) Uiso 1 1 calc R U . . .
H2C H 0.1152 -0.0472 0.4704 0.062(7) Uiso 1 1 calc R U . . .
C3 C 0.1031(8) 0.1698(7) 0.4407(4) 0.0440(19) Uani 1 1 d . . . . .
H3A H 0.1653 0.1683 0.4798 0.062(7) Uiso 1 1 calc R U . . .
H3B H 0.0213 0.1496 0.4601 0.062(7) Uiso 1 1 calc R U . . .
H3C H 0.0982 0.2406 0.4205 0.062(7) Uiso 1 1 calc R U . . .
C4 C -0.1382(7) 0.0694(6) 0.3502(5) 0.0359(19) Uani 1 1 d . . . . .
H4 H -0.1260 0.1430 0.3491 0.062(7) Uiso 1 1 calc R U . . .
C5 C -0.2580(7) 0.0316(6) 0.3492(4) 0.0332(15) Uani 1 1 d . . . . .
H5 H -0.3259 0.0794 0.3484 0.062(7) Uiso 1 1 calc R U . . .
C6 C -0.2818(7) -0.0733(5) 0.3493(4) 0.0266(15) Uani 1 1 d . . . . .
C7 C -0.1774(7) -0.1392(6) 0.3503(4) 0.0333(16) Uani 1 1 d . . . . .
H7 H -0.1877 -0.2130 0.3496 0.062(7) Uiso 1 1 calc R U . . .
C8 C -0.0591(7) -0.0958(6) 0.3524(4) 0.0327(16) Uani 1 1 d . . . . .
H8 H 0.0104 -0.1419 0.3537 0.062(7) Uiso 1 1 calc R U . . .
C9 C -0.4109(7) -0.1195(8) 0.3504(4) 0.0392(18) Uani 1 1 d . . . . .
H9A H -0.4114 -0.1856 0.3224 0.062(7) Uiso 1 1 calc R U . . .
H9B H -0.4701 -0.0705 0.3270 0.062(7) Uiso 1 1 calc R U . . .
C10 C -0.4531(7) -0.1409(7) 0.4275(4) 0.0438(19) Uani 1 1 d . . . . .
H10A H -0.4052 -0.1996 0.4474 0.062(7) Uiso 1 1 calc R U . . .
H10B H -0.5423 -0.1585 0.4276 0.062(7) Uiso 1 1 calc R U . . .
H10C H -0.4392 -0.0786 0.4574 0.062(7) 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 C2 2.032(8) . ?
Pt1 C1 2.053(7) . ?
Pt1 C3 2.063(8) . ?
Pt1 N1 2.190(6) . ?
Pt1 I2 2.7784(5) . ?
Pt1 I1 2.8166(5) . ?
I1 Pt1 2.8166(5) 6_556 ?
I2 Pt1 2.7784(5) 6_556 ?
N1 C8 1.333(10) . ?
N1 C4 1.352(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 1.370(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(11) . ?
C6 C9 1.503(10) . ?
C7 C8 1.382(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.514(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C2 Pt1 C1 88.1(3) . . ?
C2 Pt1 C3 85.4(4) . . ?
C1 Pt1 C3 88.3(3) . . ?
C2 Pt1 N1 90.4(3) . . ?
C1 Pt1 N1 178.3(3) . . ?
C3 Pt1 N1 91.0(3) . . ?
C2 Pt1 I2 178.1(3) . . ?
C1 Pt1 I2 90.8(2) . . ?
C3 Pt1 I2 93.0(3) . . ?
N1 Pt1 I2 90.76(14) . . ?
C2 Pt1 I1 94.7(3) . . ?
C1 Pt1 I1 90.1(2) . . ?
C3 Pt1 I1 178.4(2) . . ?
N1 Pt1 I1 90.65(15) . . ?
I2 Pt1 I1 86.804(16) . . ?
Pt1 I1 Pt1 92.00(2) . 6_556 ?
Pt1 I2 Pt1 93.64(2) 6_556 . ?
C8 N1 C4 115.9(7) . . ?
C8 N1 Pt1 120.9(5) . . ?
C4 N1 Pt1 123.2(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 . . ?
N1 C4 C5 123.0(8) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 116.3(7) . . ?
C5 C6 C9 123.9(7) . . ?
C7 C6 C9 119.8(7) . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C8 C7 124.1(7) . . ?
N1 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C6 C9 C10 111.0(6) . . ?
C6 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 1.6(11) . . . . ?
Pt1 N1 C4 C5 -176.7(6) . . . . ?
N1 C4 C5 C6 -1.3(12) . . . . ?
C4 C5 C6 C7 -0.2(11) . . . . ?
C4 C5 C6 C9 178.1(7) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C9 C6 C7 C8 -177.2(7) . . . . ?
C4 N1 C8 C7 -0.6(10) . . . . ?
Pt1 N1 C8 C7 177.8(5) . . . . ?
C6 C7 C8 N1 -0.8(11) . . . . ?
C5 C6 C9 C10 -92.6(9) . . . . ?
C7 C6 C9 C10 85.6(9) . . . . ?

_refine_diff_density_max         2.340
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.283

_shelxl_version_number           2014-3

