# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[PtMe3(4-Mebipy)I]
_database_code_depnum_ccdc_archive 'CCDC 1418664'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H21 I N2 Pt, 0.5(C6 H6)'
_chemical_formula_sum            'C18 H24 I N2 Pt'
_chemical_formula_weight         590.38

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      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                   11.8248(12)
_cell_length_b                   8.3843(7)
_cell_length_c                   19.403(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.794(12)
_cell_angle_gamma                90
_cell_volume                     1910.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.1

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    8.961
_shelx_estimated_absorpt_T_min   0.156
_shelx_estimated_absorpt_T_max   0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0451
_exptl_absorpt_correction_T_max  0.1084
_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_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_reflns_number            12605
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3381
_reflns_number_gt                3040
_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)+(0.0358P)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       0.0041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3381
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.27492(2) 0.05286(2) 0.15981(2) 0.03125(9) Uani 1 1 d . . . . .
I1 I 0.13432(3) 0.31982(3) 0.15059(2) 0.04664(11) Uani 1 1 d . . . . .
N1 N 0.2641(3) 0.0334(4) 0.04877(18) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.1288(3) -0.0964(4) 0.13336(16) 0.0309(7) Uani 1 1 d . . . . .
C1 C 0.2826(5) 0.0497(6) 0.2648(2) 0.0474(12) Uani 1 1 d . . . . .
H1A H 0.3520 -0.0057 0.2844 0.074(4) Uiso 1 1 calc R U . . .
H1B H 0.2158 -0.0060 0.2783 0.074(4) Uiso 1 1 calc R U . . .
H1C H 0.2838 0.1594 0.2823 0.074(4) Uiso 1 1 calc R U . . .
C2 C 0.4204(5) 0.1838(8) 0.1769(3) 0.0627(15) Uani 1 1 d . . . . .
H2A H 0.4011 0.2972 0.1795 0.074(4) Uiso 1 1 calc R U . . .
H2B H 0.4664 0.1670 0.1387 0.074(4) Uiso 1 1 calc R U . . .
H2C H 0.4639 0.1505 0.2207 0.074(4) Uiso 1 1 calc R U . . .
C3 C 0.3754(5) -0.1463(7) 0.1675(3) 0.0556(13) Uani 1 1 d . . . . .
H3A H 0.4345 -0.1351 0.2070 0.074(4) Uiso 1 1 calc R U . . .
H3B H 0.4111 -0.1591 0.1247 0.074(4) Uiso 1 1 calc R U . . .
H3C H 0.3286 -0.2402 0.1743 0.074(4) Uiso 1 1 calc R U . . .
C4 C 0.3348(4) 0.1003(6) 0.0078(2) 0.0430(10) Uani 1 1 d . . . . .
H4 H 0.3920 0.1709 0.0284 0.074(4) Uiso 1 1 calc R U . . .
C5 C 0.3287(4) 0.0718(5) -0.0621(2) 0.0435(10) Uani 1 1 d . . . . .
H5 H 0.3809 0.1222 -0.0888 0.074(4) Uiso 1 1 calc R U . . .
C6 C 0.2465(4) -0.0304(5) -0.0938(2) 0.0353(9) Uani 1 1 d . . . . .
C7 C 0.1716(4) -0.0981(5) -0.05184(19) 0.0315(8) Uani 1 1 d . . . . .
H7 H 0.1128 -0.1670 -0.0717 0.074(4) Uiso 1 1 calc R U . . .
C8 C 0.1820(3) -0.0658(4) 0.0185(2) 0.0271(8) Uani 1 1 d . . . . .
C9 C 0.1055(3) -0.1370(4) 0.06553(19) 0.0284(8) Uani 1 1 d . . . . .
C10 C 0.0180(3) -0.2400(4) 0.0430(2) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.0037 -0.2660 -0.0049 0.074(4) Uiso 1 1 calc R U . . .
C11 C -0.0489(4) -0.3057(5) 0.0892(2) 0.0350(9) Uani 1 1 d . . . . .
C12 C -0.0260(4) -0.2586(5) 0.1583(2) 0.0417(10) Uani 1 1 d . . . . .
H12 H -0.0710 -0.2984 0.1919 0.074(4) Uiso 1 1 calc R U . . .
C13 C 0.0608(4) -0.1554(5) 0.1776(2) 0.0400(10) Uani 1 1 d . . . . .
H13 H 0.0739 -0.1237 0.2249 0.074(4) Uiso 1 1 calc R U . . .
C14 C 0.2373(5) -0.0683(6) -0.1701(2) 0.0476(12) Uani 1 1 d . . . . .
H14A H 0.2400 0.0309 -0.1966 0.074(4) Uiso 1 1 calc R U . . .
H14B H 0.1652 -0.1233 -0.1843 0.074(4) Uiso 1 1 calc R U . . .
H14C H 0.3009 -0.1372 -0.1792 0.074(4) Uiso 1 1 calc R U . . .
C15 C -0.1419(4) -0.4225(6) 0.0658(3) 0.0464(11) Uani 1 1 d . . . . .
H15A H -0.2120 -0.3909 0.0845 0.074(4) Uiso 1 1 calc R U . . .
H15B H -0.1192 -0.5293 0.0826 0.074(4) Uiso 1 1 calc R U . . .
H15C H -0.1551 -0.4233 0.0149 0.074(4) Uiso 1 1 calc R U . . .
C16 C 0.5719(5) 0.4336(5) 0.0530(3) 0.0499(12) Uani 1 1 d . . . . .
H16 H 0.6213 0.3870 0.0897 0.074(4) Uiso 1 1 calc R U . . .
C17 C 0.5893(5) 0.4058(6) -0.0140(3) 0.0533(12) Uani 1 1 d . . . . .
H17 H 0.6514 0.3411 -0.0238 0.074(4) Uiso 1 1 calc R U . . .
C18 C 0.5166(5) 0.4717(6) -0.0681(3) 0.0543(13) Uani 1 1 d . . . . .
H18 H 0.5279 0.4513 -0.1150 0.074(4) 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 2.028(5) . ?
Pt1 C2 2.035(5) . ?
Pt1 C3 2.045(5) . ?
Pt1 N2 2.146(3) . ?
Pt1 N1 2.149(3) . ?
Pt1 I1 2.7813(4) . ?
N1 C4 1.342(6) . ?
N1 C8 1.359(5) . ?
N2 C13 1.339(6) . ?
N2 C9 1.356(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 C14 1.506(6) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.484(6) . ?
C9 C10 1.378(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 C15 1.502(6) . ?
C12 C13 1.361(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.361(8) . ?
C16 C18 1.372(8) 3_665 ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C16 1.372(8) 3_665 ?
C18 H18 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 84.7(2) . . ?
C1 Pt1 C3 87.7(2) . . ?
C2 Pt1 C3 87.5(3) . . ?
C1 Pt1 N2 99.90(18) . . ?
C2 Pt1 N2 174.24(19) . . ?
C3 Pt1 N2 89.2(2) . . ?
C1 Pt1 N1 174.84(17) . . ?
C2 Pt1 N1 98.80(18) . . ?
C3 Pt1 N1 88.62(17) . . ?
N2 Pt1 N1 76.42(13) . . ?
C1 Pt1 I1 91.75(14) . . ?
C2 Pt1 I1 93.7(2) . . ?
C3 Pt1 I1 178.68(18) . . ?
N2 Pt1 I1 89.74(9) . . ?
N1 Pt1 I1 91.85(9) . . ?
C4 N1 C8 117.6(4) . . ?
C4 N1 Pt1 126.5(3) . . ?
C8 N1 Pt1 115.8(3) . . ?
C13 N2 C9 117.5(4) . . ?
C13 N2 Pt1 126.1(3) . . ?
C9 N2 Pt1 116.3(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 123.3(4) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 C14 122.2(4) . . ?
C7 C6 C14 120.8(4) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C7 121.5(4) . . ?
N1 C8 C9 115.9(3) . . ?
C7 C8 C9 122.6(4) . . ?
N2 C9 C10 121.6(4) . . ?
N2 C9 C8 115.3(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 116.8(4) . . ?
C10 C11 C15 121.3(4) . . ?
C12 C11 C15 121.9(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2 C13 C12 123.3(4) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
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 . . ?
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 . . ?
C17 C16 C18 120.6(5) . 3_665 ?
C17 C16 H16 119.7 . . ?
C18 C16 H16 119.7 3_665 . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C18 C17 119.2(5) 3_665 . ?
C16 C18 H18 120.4 3_665 . ?
C17 C18 H18 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C4 C5 -0.8(7) . . . . ?
Pt1 N1 C4 C5 174.2(4) . . . . ?
N1 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C4 C5 C6 C14 -178.9(4) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C14 C6 C7 C8 178.5(4) . . . . ?
C4 N1 C8 C7 0.4(6) . . . . ?
Pt1 N1 C8 C7 -175.1(3) . . . . ?
C4 N1 C8 C9 -179.9(4) . . . . ?
Pt1 N1 C8 C9 4.6(4) . . . . ?
C6 C7 C8 N1 0.7(6) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C13 N2 C9 C10 -2.4(6) . . . . ?
Pt1 N2 C9 C10 176.1(3) . . . . ?
C13 N2 C9 C8 178.8(3) . . . . ?
Pt1 N2 C9 C8 -2.7(4) . . . . ?
N1 C8 C9 N2 -1.2(5) . . . . ?
C7 C8 C9 N2 178.4(3) . . . . ?
N1 C8 C9 C10 180.0(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
N2 C9 C10 C11 -0.2(6) . . . . ?
C8 C9 C10 C11 178.5(3) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C15 -177.9(4) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C15 C11 C12 C13 178.4(4) . . . . ?
C9 N2 C13 C12 3.0(6) . . . . ?
Pt1 N2 C13 C12 -175.3(3) . . . . ?
C11 C12 C13 N2 -1.0(7) . . . . ?
C18 C16 C17 C18 -0.8(9) 3_665 . . . ?
C16 C17 C18 C16 0.8(9) . . . 3_665 ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.142

_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-MeObipy)I]
_database_code_depnum_ccdc_archive 'CCDC 1418665'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C15 H21 I N2 O2 Pt'
_chemical_formula_sum            'C15 H21 I N2 O2 Pt'
_chemical_formula_weight         583.33

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'
O O 0.0106 0.0060 '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      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                   11.1515(11)
_cell_length_b                   11.6097(15)
_cell_length_c                   13.6162(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.077(12)
_cell_angle_gamma                90
_cell_volume                     1717.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    9.975
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0792
_exptl_absorpt_correction_T_max  0.1409
_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_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_reflns_number            11671
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3041
_reflns_number_gt                2630
_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)+(0.0462P)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         3041
_refine_ls_number_parameters     196
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.997
_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 0.95299(2) 0.13090(2) 0.21414(2) 0.02250(10) Uani 1 1 d . . . . .
I1 I 1.14783(4) 0.24555(3) 0.33857(3) 0.02951(12) Uani 1 1 d . . . . .
O1 O 1.0193(5) -0.3508(4) 0.4255(4) 0.0354(11) Uani 1 1 d . . . . .
O2 O 0.6378(5) 0.1082(4) 0.5394(4) 0.0374(11) Uani 1 1 d . . . . .
N1 N 0.9958(5) -0.0334(4) 0.2879(4) 0.0226(10) Uani 1 1 d . . . . .
N2 N 0.8517(5) 0.1325(4) 0.3298(4) 0.0298(13) Uani 1 1 d . . . . .
C1 C 0.8919(6) 0.2837(6) 0.1470(5) 0.0358(16) Uani 1 1 d . . . . .
H1A H 0.9396 0.3032 0.0970 0.066(6) Uiso 1 1 calc R U . . .
H1B H 0.9022 0.3444 0.1982 0.066(6) Uiso 1 1 calc R U . . .
H1C H 0.8047 0.2768 0.1135 0.066(6) Uiso 1 1 calc R U . . .
C2 C 1.0486(8) 0.1156(6) 0.1049(6) 0.0415(17) Uani 1 1 d . . . . .
H2A H 0.9919 0.1218 0.0387 0.066(6) Uiso 1 1 calc R U . . .
H2B H 1.0899 0.0406 0.1109 0.066(6) Uiso 1 1 calc R U . . .
H2C H 1.1102 0.1771 0.1124 0.066(6) Uiso 1 1 calc R U . . .
C3 C 0.8062(7) 0.0511(6) 0.1179(5) 0.0385(17) Uani 1 1 d . . . . .
H3A H 0.7850 0.0936 0.0541 0.066(6) Uiso 1 1 calc R U . . .
H3B H 0.7351 0.0499 0.1490 0.066(6) Uiso 1 1 calc R U . . .
H3C H 0.8290 -0.0280 0.1049 0.066(6) Uiso 1 1 calc R U . . .
C4 C 1.0679(6) -0.1160(5) 0.2622(5) 0.0281(13) Uani 1 1 d . U . . .
H4 H 1.1118 -0.0993 0.2117 0.066(6) Uiso 1 1 calc R U . . .
C5 C 1.0805(6) -0.2235(5) 0.3061(5) 0.0295(14) Uani 1 1 d . . . . .
H5 H 1.1323 -0.2795 0.2861 0.066(6) Uiso 1 1 calc R U . . .
C6 C 1.0173(5) -0.2489(5) 0.3792(4) 0.0239(13) Uani 1 1 d . . . . .
C7 C 0.9443(5) -0.1632(5) 0.4071(4) 0.0230(12) Uani 1 1 d . . . . .
H7 H 0.9013 -0.1778 0.4586 0.066(6) Uiso 1 1 calc R U . . .
C8 C 0.9341(5) -0.0580(5) 0.3608(4) 0.0202(12) Uani 1 1 d . . . . .
C9 C 0.8543(5) 0.0337(4) 0.3856(4) 0.0206(12) Uani 1 1 d . . . . .
C10 C 0.7858(5) 0.0212(5) 0.4572(4) 0.0219(12) Uani 1 1 d . . . . .
H10 H 0.7904 -0.0479 0.4952 0.066(6) Uiso 1 1 calc R U . . .
C11 C 0.7100(6) 0.1107(5) 0.4735(5) 0.0277(14) Uani 1 1 d . U . . .
C12 C 0.7085(7) 0.2105(5) 0.4167(5) 0.0350(16) Uani 1 1 d . . . . .
H12 H 0.6579 0.2735 0.4262 0.066(6) Uiso 1 1 calc R U . . .
C13 C 0.7786(6) 0.2182(5) 0.3486(5) 0.0338(15) Uani 1 1 d . . . . .
H13 H 0.7764 0.2878 0.3116 0.066(6) Uiso 1 1 calc R U . . .
C14 C 1.0810(8) -0.4452(6) 0.3910(6) 0.0463(19) Uani 1 1 d . . . . .
H14A H 1.1693 -0.4286 0.4033 0.066(6) Uiso 1 1 calc R U . . .
H14B H 1.0479 -0.4564 0.3186 0.066(6) Uiso 1 1 calc R U . . .
H14C H 1.0681 -0.5152 0.4274 0.066(6) Uiso 1 1 calc R U . . .
C15 C 0.6379(7) 0.0075(6) 0.5993(5) 0.0384(15) Uani 1 1 d . . . . .
H15A H 0.7214 -0.0068 0.6392 0.066(6) Uiso 1 1 calc R U . . .
H15B H 0.6104 -0.0587 0.5553 0.066(6) Uiso 1 1 calc R U . . .
H15C H 0.5820 0.0186 0.6446 0.066(6) 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 2.024(8) . ?
Pt1 C1 2.041(6) . ?
Pt1 C3 2.070(7) . ?
Pt1 N2 2.135(6) . ?
Pt1 N1 2.158(5) . ?
Pt1 I1 2.7744(5) . ?
O1 C6 1.339(7) . ?
O1 C14 1.428(8) . ?
O2 C11 1.335(9) . ?
O2 C15 1.425(9) . ?
N1 C4 1.348(8) . ?
N1 C8 1.360(8) . ?
N2 C13 1.347(8) . ?
N2 C9 1.372(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(8) . ?
C7 C8 1.367(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.475(8) . ?
C9 C10 1.376(9) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(9) . ?
C12 C13 1.345(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C1 85.7(3) . . ?
C2 Pt1 C3 88.2(3) . . ?
C1 Pt1 C3 88.3(3) . . ?
C2 Pt1 N2 175.5(2) . . ?
C1 Pt1 N2 98.3(3) . . ?
C3 Pt1 N2 89.8(3) . . ?
C2 Pt1 N1 99.6(2) . . ?
C1 Pt1 N1 173.2(2) . . ?
C3 Pt1 N1 87.7(2) . . ?
N2 Pt1 N1 76.25(18) . . ?
C2 Pt1 I1 91.2(2) . . ?
C1 Pt1 I1 89.56(19) . . ?
C3 Pt1 I1 177.76(19) . . ?
N2 Pt1 I1 90.99(14) . . ?
N1 Pt1 I1 94.56(12) . . ?
C6 O1 C14 118.8(5) . . ?
C11 O2 C15 118.7(5) . . ?
C4 N1 C8 118.0(5) . . ?
C4 N1 Pt1 126.1(4) . . ?
C8 N1 Pt1 115.5(4) . . ?
C13 N2 C9 116.7(6) . . ?
C13 N2 Pt1 126.2(4) . . ?
C9 N2 Pt1 116.9(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.7(6) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O1 C6 C5 125.0(5) . . ?
O1 C6 C7 116.9(5) . . ?
C5 C6 C7 118.1(5) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C7 121.4(5) . . ?
N1 C8 C9 116.5(5) . . ?
C7 C8 C9 122.1(5) . . ?
N2 C9 C10 122.4(5) . . ?
N2 C9 C8 114.5(5) . . ?
C10 C9 C8 123.1(5) . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
O2 C11 C10 124.9(6) . . ?
O2 C11 C12 117.3(6) . . ?
C10 C11 C12 117.8(6) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 N2 123.6(6) . . ?
C12 C13 H13 118.2 . . ?
N2 C13 H13 118.2 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C4 C5 0.4(8) . . . . ?
Pt1 N1 C4 C5 -172.9(5) . . . . ?
N1 C4 C5 C6 0.1(9) . . . . ?
C14 O1 C6 C5 -6.7(9) . . . . ?
C14 O1 C6 C7 172.7(6) . . . . ?
C4 C5 C6 O1 178.2(6) . . . . ?
C4 C5 C6 C7 -1.2(9) . . . . ?
O1 C6 C7 C8 -177.8(5) . . . . ?
C5 C6 C7 C8 1.6(8) . . . . ?
C4 N1 C8 C7 0.0(8) . . . . ?
Pt1 N1 C8 C7 174.1(4) . . . . ?
C4 N1 C8 C9 -178.9(5) . . . . ?
Pt1 N1 C8 C9 -4.8(6) . . . . ?
C6 C7 C8 N1 -1.1(8) . . . . ?
C6 C7 C8 C9 177.8(5) . . . . ?
C13 N2 C9 C10 0.2(8) . . . . ?
Pt1 N2 C9 C10 -175.3(4) . . . . ?
C13 N2 C9 C8 179.0(5) . . . . ?
Pt1 N2 C9 C8 3.5(6) . . . . ?
N1 C8 C9 N2 1.0(7) . . . . ?
C7 C8 C9 N2 -178.0(5) . . . . ?
N1 C8 C9 C10 179.7(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
N2 C9 C10 C11 0.7(8) . . . . ?
C8 C9 C10 C11 -177.9(5) . . . . ?
C15 O2 C11 C10 0.7(9) . . . . ?
C15 O2 C11 C12 -179.5(6) . . . . ?
C9 C10 C11 O2 178.8(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
O2 C11 C12 C13 -179.6(6) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C11 C12 C13 N2 0.8(11) . . . . ?
C9 N2 C13 C12 -1.0(10) . . . . ?
Pt1 N2 C13 C12 174.0(5) . . . . ?

_refine_diff_density_max         1.848
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.213

_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-Me2Nbipy)I]
_database_code_depnum_ccdc_archive 'CCDC 1418666'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_formula_moiety         'C17 H27 I N4 Pt'
_chemical_formula_sum            'C17 H27 I N4 Pt'
_chemical_formula_weight         609.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        Pcan
_space_group_name_Hall           '-P 2n 2c'

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

_cell_length_a                   13.7054(11)
_cell_length_b                   17.6237(14)
_cell_length_c                   18.1731(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4389.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.9

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             2303
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.804
_shelx_estimated_absorpt_T_min   0.093
_shelx_estimated_absorpt_T_max   0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2449
_exptl_absorpt_correction_T_max  0.3003
_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            20808
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4046
_reflns_number_gt                2052
_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    'SHELXS-86 (Sheldrick, 1986)'
_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)+(0.0623P)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         4046
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_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 0.02128(3) 0.80027(3) 0.65535(3) 0.06581(18) Uani 1 1 d . . . . .
I1 I -0.03839(6) 0.74874(6) 0.51712(5) 0.0762(3) Uani 1 1 d . . . . .
N1 N -0.0675(6) 0.8985(6) 0.6453(5) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.1154(6) 0.8826(6) 0.6058(5) 0.056(3) Uani 1 1 d . . . . .
N3 N -0.2231(7) 1.1020(8) 0.6285(6) 0.069(3) Uani 1 1 d . . . . .
N4 N 0.2935(7) 1.0572(8) 0.5315(7) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.1200(9) 0.7123(8) 0.6652(8) 0.074(4) Uani 1 1 d . . . . .
H1A H 0.1851 0.7302 0.6512 0.095(9) Uiso 1 1 calc R U . . .
H1B H 0.1005 0.6705 0.6328 0.095(9) Uiso 1 1 calc R U . . .
H1C H 0.1212 0.6945 0.7163 0.095(9) Uiso 1 1 calc R U . . .
C2 C -0.0802(10) 0.7259(9) 0.7075(10) 0.097(5) Uani 1 1 d . . . . .
H2A H -0.0925 0.6821 0.6757 0.095(9) Uiso 1 1 calc R U . . .
H2B H -0.1416 0.7530 0.7164 0.095(9) Uiso 1 1 calc R U . . .
H2C H -0.0532 0.7085 0.7545 0.095(9) Uiso 1 1 calc R U . . .
C3 C 0.0710(11) 0.8351(10) 0.7574(8) 0.088(5) Uani 1 1 d . . . . .
H3A H 0.0314 0.8115 0.7960 0.095(9) Uiso 1 1 calc R U . . .
H3B H 0.0660 0.8904 0.7611 0.095(9) Uiso 1 1 calc R U . . .
H3C H 0.1393 0.8198 0.7634 0.095(9) Uiso 1 1 calc R U . . .
C8 C -0.0241(8) 0.9630(7) 0.6198(6) 0.055(3) Uani 1 1 d . . . . .
C7 C -0.0740(8) 1.0309(8) 0.6139(6) 0.059(3) Uani 1 1 d . . . . .
H7 H -0.0406 1.0744 0.5962 0.095(9) Uiso 1 1 calc R U . . .
C6 C -0.1719(9) 1.0371(9) 0.6334(6) 0.065(4) Uani 1 1 d . . . . .
C5 C -0.2177(9) 0.9690(9) 0.6577(8) 0.077(4) Uani 1 1 d . . . . .
H5 H -0.2849 0.9689 0.6706 0.095(9) Uiso 1 1 calc R U . . .
C4 C -0.1646(8) 0.9048(10) 0.6620(8) 0.082(4) Uani 1 1 d . . . . .
H4 H -0.1972 0.8602 0.6781 0.095(9) Uiso 1 1 calc R U . . .
C9 C 0.0801(8) 0.9532(8) 0.5988(6) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.1359(8) 1.0116(8) 0.5741(7) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.1085 1.0610 0.5702 0.095(9) Uiso 1 1 calc R U . . .
C11 C 0.2345(7) 0.9994(9) 0.5543(7) 0.058(3) Uani 1 1 d . . . . .
C12 C 0.2701(8) 0.9258(9) 0.5614(7) 0.066(4) Uani 1 1 d . . . . .
H12 H 0.3358 0.9143 0.5490 0.095(9) Uiso 1 1 calc R U . . .
C13 C 0.2102(9) 0.8718(8) 0.5858(7) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.2356 0.8217 0.5895 0.095(9) Uiso 1 1 calc R U . . .
C14 C -0.1769(10) 1.1715(10) 0.6044(9) 0.085(4) Uani 1 1 d . . . . .
H14A H -0.1710 1.1712 0.5507 0.095(9) Uiso 1 1 calc R U . . .
H14B H -0.1118 1.1753 0.6265 0.095(9) Uiso 1 1 calc R U . . .
H14C H -0.2165 1.2150 0.6198 0.095(9) Uiso 1 1 calc R U . . .
C15 C -0.3266(9) 1.1073(11) 0.6488(9) 0.096(5) Uani 1 1 d . . . . .
H15A H -0.3658 1.1160 0.6045 0.095(9) Uiso 1 1 calc R U . . .
H15B H -0.3359 1.1495 0.6831 0.095(9) Uiso 1 1 calc R U . . .
H15C H -0.3472 1.0598 0.6722 0.095(9) Uiso 1 1 calc R U . . .
C16 C 0.2598(10) 1.1322(10) 0.5289(11) 0.099(5) Uani 1 1 d . . . . .
H16A H 0.1945 1.1333 0.5069 0.095(9) Uiso 1 1 calc R U . . .
H16B H 0.3043 1.1629 0.4990 0.095(9) Uiso 1 1 calc R U . . .
H16C H 0.2569 1.1529 0.5789 0.095(9) Uiso 1 1 calc R U . . .
C17 C 0.3935(9) 1.0434(10) 0.5109(10) 0.105(6) Uani 1 1 d . . . . .
H17A H 0.4253 1.0127 0.5489 0.095(9) Uiso 1 1 calc R U . . .
H17B H 0.4279 1.0919 0.5058 0.095(9) Uiso 1 1 calc R U . . .
H17C H 0.3953 1.0162 0.4639 0.095(9) 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 2.065(12) . ?
Pt1 C3 2.068(15) . ?
Pt1 N1 2.124(10) . ?
Pt1 C2 2.134(16) . ?
Pt1 N2 2.140(10) . ?
Pt1 I1 2.7937(11) . ?
N1 C8 1.364(16) . ?
N1 C4 1.370(14) . ?
N2 C9 1.341(15) . ?
N2 C13 1.363(14) . ?
N3 C6 1.345(17) . ?
N3 C14 1.446(19) . ?
N3 C15 1.469(16) . ?
N4 C11 1.366(17) . ?
N4 C16 1.400(19) . ?
N4 C17 1.442(15) . ?
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 . ?
C8 C7 1.381(17) . ?
C8 C9 1.489(15) . ?
C7 C6 1.392(15) . ?
C7 H7 0.9500 . ?
C6 C5 1.42(2) . ?
C5 C4 1.35(2) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.358(17) . ?
C10 C11 1.415(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(19) . ?
C12 C13 1.334(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C3 85.9(6) . . ?
C1 Pt1 N1 174.0(5) . . ?
C3 Pt1 N1 91.4(5) . . ?
C1 Pt1 C2 85.9(6) . . ?
C3 Pt1 C2 89.9(6) . . ?
N1 Pt1 C2 99.5(5) . . ?
C1 Pt1 N2 98.7(5) . . ?
C3 Pt1 N2 88.7(5) . . ?
N1 Pt1 N2 75.9(4) . . ?
C2 Pt1 N2 175.2(5) . . ?
C1 Pt1 I1 91.5(4) . . ?
C3 Pt1 I1 177.3(4) . . ?
N1 Pt1 I1 91.1(2) . . ?
C2 Pt1 I1 90.5(5) . . ?
N2 Pt1 I1 91.1(2) . . ?
C8 N1 C4 115.6(12) . . ?
C8 N1 Pt1 117.4(7) . . ?
C4 N1 Pt1 127.1(10) . . ?
C9 N2 C13 116.6(10) . . ?
C9 N2 Pt1 116.9(7) . . ?
C13 N2 Pt1 126.3(9) . . ?
C6 N3 C14 120.8(11) . . ?
C6 N3 C15 122.8(14) . . ?
C14 N3 C15 116.5(12) . . ?
C11 N4 C16 121.3(11) . . ?
C11 N4 C17 121.0(13) . . ?
C16 N4 C17 117.7(13) . . ?
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 C8 C7 122.2(11) . . ?
N1 C8 C9 114.1(11) . . ?
C7 C8 C9 123.7(12) . . ?
C8 C7 C6 121.7(13) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
N3 C6 C7 123.6(14) . . ?
N3 C6 C5 120.4(11) . . ?
C7 C6 C5 116.0(12) . . ?
C4 C5 C6 119.1(12) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C4 N1 125.4(15) . . ?
C5 C4 H4 117.3 . . ?
N1 C4 H4 117.3 . . ?
N2 C9 C10 122.1(10) . . ?
N2 C9 C8 115.4(11) . . ?
C10 C9 C8 122.5(12) . . ?
C9 C10 C11 120.4(12) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N4 C11 C12 121.1(10) . . ?
N4 C11 C10 121.9(13) . . ?
C12 C11 C10 117.0(12) . . ?
C13 C12 C11 118.7(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 N2 125.1(12) . . ?
C12 C13 H13 117.4 . . ?
N2 C13 H13 117.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 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
C4 N1 C8 C7 2.4(17) . . . . ?
Pt1 N1 C8 C7 -177.3(8) . . . . ?
C4 N1 C8 C9 -177.2(10) . . . . ?
Pt1 N1 C8 C9 3.1(12) . . . . ?
N1 C8 C7 C6 -0.4(18) . . . . ?
C9 C8 C7 C6 179.2(10) . . . . ?
C14 N3 C6 C7 -2.2(19) . . . . ?
C15 N3 C6 C7 179.5(12) . . . . ?
C14 N3 C6 C5 179.5(13) . . . . ?
C15 N3 C6 C5 1(2) . . . . ?
C8 C7 C6 N3 -180.0(11) . . . . ?
C8 C7 C6 C5 -1.6(17) . . . . ?
N3 C6 C5 C4 180.0(13) . . . . ?
C7 C6 C5 C4 2(2) . . . . ?
C6 C5 C4 N1 0(2) . . . . ?
C8 N1 C4 C5 -2(2) . . . . ?
Pt1 N1 C4 C5 177.2(12) . . . . ?
C13 N2 C9 C10 -1.1(17) . . . . ?
Pt1 N2 C9 C10 174.2(9) . . . . ?
C13 N2 C9 C8 178.9(10) . . . . ?
Pt1 N2 C9 C8 -5.8(13) . . . . ?
N1 C8 C9 N2 1.8(14) . . . . ?
C7 C8 C9 N2 -177.8(11) . . . . ?
N1 C8 C9 C10 -178.2(11) . . . . ?
C7 C8 C9 C10 2.2(18) . . . . ?
N2 C9 C10 C11 0.5(18) . . . . ?
C8 C9 C10 C11 -179.6(10) . . . . ?
C16 N4 C11 C12 -175.8(14) . . . . ?
C17 N4 C11 C12 3(2) . . . . ?
C16 N4 C11 C10 2(2) . . . . ?
C17 N4 C11 C10 -179.4(13) . . . . ?
C9 C10 C11 N4 -178.0(12) . . . . ?
C9 C10 C11 C12 0.0(17) . . . . ?
N4 C11 C12 C13 178.2(12) . . . . ?
C10 C11 C12 C13 0.2(19) . . . . ?
C11 C12 C13 N2 -1(2) . . . . ?
C9 N2 C13 C12 1.3(18) . . . . ?
Pt1 N2 C13 C12 -173.4(10) . . . . ?

_refine_diff_density_max         1.499
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.154

# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.112 0.500 0.250 138 41 ' '
2 -0.112 0.500 0.750 138 41 ' '
3 0.388 0.000 0.750 138 41 ' '
4 0.612 0.000 0.250 138 42 ' '

_platon_squeeze_details          
;
SQUEEZE was used to remove the contributions of one solvent molecules.
;

_shelxl_version_number           2014-3

