data_complex_6
_audit_creation_method                  SHELXL-2016/6
_shelx_SHELXL_version_number            2016/6
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_melting_point                 ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C14 H18 I2 N2 O Pt'
_chemical_formula_weight                679.19
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
   C  C  0.0033  0.0016
   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
   H  H  0.0000  0.0000
   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
   N  N  0.0061  0.0033
   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
   O  O  0.0106  0.0060
   '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             orthorhombic
_space_group_IT_number                  61
_space_group_name_H-M_alt               'P b c a'
_space_group_name_Hall                  '-P 2ac 2ab'
_shelx_space_group_comment 
 
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
  _space_group_symop_operation_xyz
   'x, y, z'
   'x+1/2, -y+1/2, -z'
   '-x, y+1/2, -z+1/2'
   '-x+1/2, -y, z+1/2'
   '-x, -y, -z'
   '-x-1/2, y-1/2, z'
   'x, -y-1/2, z-1/2'
   'x-1/2, y, -z-1/2'
 
_cell_length_a                          7.942(5)
_cell_length_b                          19.31(2)
_cell_length_c                          22.77(2)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            3492(5)
_cell_formula_units_Z                   8
_cell_measurement_temperature           110
_cell_measurement_reflns_used           9793
_cell_measurement_theta_min             2.29
_cell_measurement_theta_max             33.56
_exptl_crystal_description              plate
_exptl_crystal_colour                   orange
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           ?
_exptl_crystal_density_diffrn           2.584
_exptl_crystal_F_000                    2464
_exptl_transmission_factor_min          ?
_exptl_transmission_factor_max          ?
_exptl_crystal_size_max                 0.483
_exptl_crystal_size_mid                 0.090
_exptl_crystal_size_min                 0.059
_exptl_absorpt_coefficient_mu           11.569
_shelx_estimated_absorpt_T_min          0.071
_shelx_estimated_absorpt_T_max          0.548
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.4328
_exptl_absorpt_correction_T_max         0.7467
_exptl_absorpt_process_details          SADABS
_exptl_absorpt_special_details          ?
_diffrn_ambient_temperature             110
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_source                          'sealed tube'
_diffrn_measurement_device_type         'Bruker Kappa Axis Apex2'
_diffrn_measurement_method              'phi and omega scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                   63821
_diffrn_reflns_av_unetI/netI            0.0117
_diffrn_reflns_av_R_equivalents         0.0377
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              -22
_diffrn_reflns_limit_k_max              22
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.914
_diffrn_reflns_theta_max                24.250
_diffrn_reflns_theta_full               24.250
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full    0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total                    2816
_reflns_number_gt                       2677
_reflns_threshold_expression            'I > 2σ(I)'
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .
_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              Apex2
_computing_cell_refinement              SAINT
_computing_data_reduction               SAINT
_computing_structure_solution           SHELXT
_computing_structure_refinement         SHELXL
_computing_molecular_graphics           NRCVAX
_computing_publication_material         cif2tables.py
_refine_special_details                 
 
;
 Refined as a 2-component perfect inversion twin.
;

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
 'w=1/[σ²(Fo²)+(0.0560P)²+56.1316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                2816
_refine_ls_number_parameters            184
_refine_ls_number_restraints            189
_refine_ls_R_factor_all                 0.0346
_refine_ls_R_factor_gt                  0.0329
_refine_ls_wR_factor_ref                0.1024
_refine_ls_wR_factor_gt                 0.1014
_refine_ls_goodness_of_fit_ref          1.104
_refine_ls_restrained_S_all             1.069
_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  0.36731(4)  0.14114(2)  0.10614(2)  0.01871(15)  Uani  1  1  d  .
   .
   .
   .
   .
   I1  I  0.51203(7)  0.08506(3)  0.20011(2)  0.02296(18)  Uani  1  1  d  .  .
   .
   .
   .
   I2  I  0.22974(9)  0.19569(4)  0.01259(3)  0.0345(2)  Uani  1  1  d  .  .  .
   .
   .
   O1  O  -0.1043(10)  0.3901(4)  0.1144(4)  0.0420(19)  Uani  1  1  d  .  .  .
   .
   .
   H1  H  -0.124298  0.369081  0.082910  0.063  Uiso  1  1  calc  R  U  .  .  .
   N1  N  0.2125(10)  0.0479(4)  0.0987(3)  0.0224(15)  Uani  1  1  d  .  .  .
   .
   .
   N2  N  0.1409(8)  0.1668(4)  0.1616(3)  0.0202(15)  Uani  1  1  d  .  .  .
   .
   .
   H2  H  0.163390  0.144217  0.200303  0.024  Uiso  1  1  calc  R  U  .  .  .
   C1  C  0.5767(10)  0.1083(4)  0.0485(4)  0.0157(16)  Uani  1  1  d  .  U  .
   .
   .
   H1A  H  0.643498  0.148896  0.037261  0.024  Uiso  1  1  calc  R  U  .  .  .
   H1B  H  0.531093  0.086231  0.013214  0.024  Uiso  1  1  calc  R  U  .  .  .
   H1C  H  0.648481  0.075335  0.069583  0.024  Uiso  1  1  calc  R  U  .  .  .
   C2  C  0.5004(11)  0.2314(5)  0.1195(4)  0.0253(19)  Uani  1  1  d  .  .  .
   .
   .
   H2A  H  0.457738  0.254834  0.154659  0.038  Uiso  1  1  calc  R  U  .  .  .
   H2B  H  0.486842  0.261829  0.085372  0.038  Uiso  1  1  calc  R  U  .  .  .
   H2C  H  0.619968  0.220514  0.124815  0.038  Uiso  1  1  calc  R  U  .  .  .
   C3  C  0.2670(12)  -0.0142(5)  0.0817(4)  0.029(2)  Uani  1  1  d  .  .  .
   .
   .
   H3  H  0.378895  -0.018042  0.067341  0.035  Uiso  1  1  calc  R  U  .  .  .
   C4  C  0.1702(13)  -0.0724(6)  0.0839(5)  0.034(2)  Uani  1  1  d  .  .  .
   .
   .
   H4  H  0.211867  -0.115686  0.070398  0.041  Uiso  1  1  calc  R  U  .  .  .
   C5  C  0.0081(13)  -0.0663(6)  0.1067(5)  0.036(2)  Uani  1  1  d  .  .  .
   .
   .
   H5  H  -0.061854  -0.106023  0.109768  0.043  Uiso  1  1  calc  R  U  .  .
   .
   C6  C  -0.0513(12)  -0.0024(5)  0.1248(5)  0.030(2)  Uani  1  1  d  .  .  .
   .
   .
   H6  H  -0.161971  0.002367  0.140093  0.036  Uiso  1  1  calc  R  U  .  .  .
   C7  C  0.0535(11)  0.0539(5)  0.1202(4)  0.0220(17)  Uani  1  1  d  .  .  .
   .
   .
   C8  C  -0.0001(11)  0.1270(5)  0.1360(4)  0.0232(19)  Uani  1  1  d  .  .  .
   .
   .
   H8A  H  -0.041353  0.150902  0.100370  0.028  Uiso  1  1  calc  R  U  .  .
   .
   H8B  H  -0.093865  0.125037  0.164642  0.028  Uiso  1  1  calc  R  U  .  .
   .
   C9  C  0.1070(10)  0.2378(5)  0.1755(4)  0.0202(16)  Uani  1  1  d  .  .  .
   .
   .
   C10  C  0.0119(11)  0.2788(5)  0.1372(4)  0.0251(18)  Uani  1  1  d  .  .  .
   .
   .
   H10  H  -0.035729  0.259518  0.102647  0.030  Uiso  1  1  calc  R  U  .  .
   .
   C11  C  -0.0118(12)  0.3485(5)  0.1507(5)  0.030(2)  Uani  1  1  d  .  .  .
   .
   .
   C12  C  0.0550(13)  0.3764(5)  0.2015(5)  0.033(2)  Uani  1  1  d  .  .  .
   .
   .
   H12  H  0.036490  0.423793  0.210668  0.039  Uiso  1  1  calc  R  U  .  .  .
   C13  C  0.1489(13)  0.3354(5)  0.2391(5)  0.032(2)  Uani  1  1  d  .  .  .
   .
   .
   H13  H  0.195707  0.354866  0.273762  0.039  Uiso  1  1  calc  R  U  .  .  .
   C14  C  0.1751(12)  0.2653(5)  0.2264(4)  0.0277(19)  Uani  1  1  d  .  .  .
   .
   .
   H14  H  0.238730  0.236957  0.252290  0.033  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  2.061(9)  .  ?
   Pt1  N1  2.186(8)  .  ?
   Pt1  C1  2.211(8)  .  ?
   Pt1  N2  2.252(7)  .  ?
   Pt1  I2  2.6157(19)  .  ?
   Pt1  I1  2.6593(19)  .  ?
   O1  C11  1.368(13)  .  ?
   O1  H1  0.8400  .  ?
   N1  C3  1.332(12)  .  ?
   N1  C7  1.360(12)  .  ?
   N2  C9  1.432(12)  .  ?
   N2  C8  1.477(11)  .  ?
   N2  H2  1.0000  .  ?
   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  C4  1.363(15)  .  ?
   C3  H3  0.9500  .  ?
   C4  C5  1.393(15)  .  ?
   C4  H4  0.9500  .  ?
   C5  C6  1.383(15)  .  ?
   C5  H5  0.9500  .  ?
   C6  C7  1.373(14)  .  ?
   C6  H6  0.9500  .  ?
   C7  C8  1.518(13)  .  ?
   C8  H8A  0.9900  .  ?
   C8  H8B  0.9900  .  ?
   C9  C14  1.385(14)  .  ?
   C9  C10  1.399(14)  .  ?
   C10  C11  1.393(14)  .  ?
   C10  H10  0.9500  .  ?
   C11  C12  1.382(16)  .  ?
   C12  C13  1.384(16)  .  ?
   C12  H12  0.9500  .  ?
   C13  C14  1.400(14)  .  ?
   C13  H13  0.9500  .  ?
   C14  H14  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  N1  174.9(3)  .  .  ?
   C2  Pt1  C1  86.8(3)  .  .  ?
   N1  Pt1  C1  98.1(3)  .  .  ?
   C2  Pt1  N2  98.1(3)  .  .  ?
   N1  Pt1  N2  77.0(3)  .  .  ?
   C1  Pt1  N2  175.0(3)  .  .  ?
   C2  Pt1  I2  89.6(3)  .  .  ?
   N1  Pt1  I2  91.9(2)  .  .  ?
   C1  Pt1  I2  86.9(2)  .  .  ?
   N2  Pt1  I2  92.0(2)  .  .  ?
   C2  Pt1  I1  90.2(3)  .  .  ?
   N1  Pt1  I1  88.3(2)  .  .  ?
   C1  Pt1  I1  92.0(2)  .  .  ?
   N2  Pt1  I1  89.1(2)  .  .  ?
   I2  Pt1  I1  178.96(2)  .  .  ?
   C11  O1  H1  109.5  .  .  ?
   C3  N1  C7  118.9(8)  .  .  ?
   C3  N1  Pt1  125.5(6)  .  .  ?
   C7  N1  Pt1  115.1(6)  .  .  ?
   C9  N2  C8  116.3(7)  .  .  ?
   C9  N2  Pt1  119.0(5)  .  .  ?
   C8  N2  Pt1  105.7(5)  .  .  ?
   C9  N2  H2  104.8  .  .  ?
   C8  N2  H2  104.8  .  .  ?
   Pt1  N2  H2  104.8  .  .  ?
   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  .  .  ?
   N1  C3  C4  123.3(9)  .  .  ?
   N1  C3  H3  118.4  .  .  ?
   C4  C3  H3  118.4  .  .  ?
   C3  C4  C5  117.7(10)  .  .  ?
   C3  C4  H4  121.2  .  .  ?
   C5  C4  H4  121.2  .  .  ?
   C6  C5  C4  120.1(10)  .  .  ?
   C6  C5  H5  119.9  .  .  ?
   C4  C5  H5  119.9  .  .  ?
   C7  C6  C5  118.5(9)  .  .  ?
   C7  C6  H6  120.8  .  .  ?
   C5  C6  H6  120.8  .  .  ?
   N1  C7  C6  121.5(9)  .  .  ?
   N1  C7  C8  115.2(8)  .  .  ?
   C6  C7  C8  123.3(8)  .  .  ?
   N2  C8  C7  111.4(7)  .  .  ?
   N2  C8  H8A  109.4  .  .  ?
   C7  C8  H8A  109.4  .  .  ?
   N2  C8  H8B  109.4  .  .  ?
   C7  C8  H8B  109.4  .  .  ?
   H8A  C8  H8B  108.0  .  .  ?
   C14  C9  C10  121.0(9)  .  .  ?
   C14  C9  N2  118.6(8)  .  .  ?
   C10  C9  N2  120.4(8)  .  .  ?
   C11  C10  C9  118.9(9)  .  .  ?
   C11  C10  H10  120.6  .  .  ?
   C9  C10  H10  120.6  .  .  ?
   O1  C11  C12  118.9(9)  .  .  ?
   O1  C11  C10  120.5(10)  .  .  ?
   C12  C11  C10  120.7(10)  .  .  ?
   C11  C12  C13  120.1(9)  .  .  ?
   C11  C12  H12  120.0  .  .  ?
   C13  C12  H12  120.0  .  .  ?
   C12  C13  C14  120.4(10)  .  .  ?
   C12  C13  H13  119.8  .  .  ?
   C14  C13  H13  119.8  .  .  ?
   C9  C14  C13  119.1(9)  .  .  ?
   C9  C14  H14  120.5  .  .  ?
   C13  C14  H14  120.5  .  .  ?
 
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
   C7  N1  C3  C4  1.0(15)  .  .  .  .  ?
   Pt1  N1  C3  C4  172.5(8)  .  .  .  .  ?
   N1  C3  C4  C5  -1.8(16)  .  .  .  .  ?
   C3  C4  C5  C6  1.5(17)  .  .  .  .  ?
   C4  C5  C6  C7  -0.5(16)  .  .  .  .  ?
   C3  N1  C7  C6  0.1(14)  .  .  .  .  ?
   Pt1  N1  C7  C6  -172.3(7)  .  .  .  .  ?
   C3  N1  C7  C8  -177.5(8)  .  .  .  .  ?
   Pt1  N1  C7  C8  10.1(10)  .  .  .  .  ?
   C5  C6  C7  N1  -0.3(15)  .  .  .  .  ?
   C5  C6  C7  C8  177.1(10)  .  .  .  .  ?
   C9  N2  C8  C7  177.0(7)  .  .  .  .  ?
   Pt1  N2  C8  C7  42.6(8)  .  .  .  .  ?
   N1  C7  C8  N2  -37.0(11)  .  .  .  .  ?
   C6  C7  C8  N2  145.4(9)  .  .  .  .  ?
   C8  N2  C9  C14  141.1(9)  .  .  .  .  ?
   Pt1  N2  C9  C14  -90.7(9)  .  .  .  .  ?
   C8  N2  C9  C10  -41.0(11)  .  .  .  .  ?
   Pt1  N2  C9  C10  87.1(9)  .  .  .  .  ?
   C14  C9  C10  C11  0.8(13)  .  .  .  .  ?
   N2  C9  C10  C11  -177.0(8)  .  .  .  .  ?
   C9  C10  C11  O1  -179.9(9)  .  .  .  .  ?
   C9  C10  C11  C12  -1.1(14)  .  .  .  .  ?
   O1  C11  C12  C13  179.9(9)  .  .  .  .  ?
   C10  C11  C12  C13  1.1(15)  .  .  .  .  ?
   C11  C12  C13  C14  -0.8(15)  .  .  .  .  ?
   C10  C9  C14  C13  -0.6(14)  .  .  .  .  ?
   N2  C9  C14  C13  177.3(8)  .  .  .  .  ?
   C12  C13  C14  C9  0.5(15)  .  .  .  .  ?
 
_refine_diff_density_max                2.771
_refine_diff_density_min                -1.713
_refine_diff_density_rms                0.205


_diffrn_detector                        'CCD plate'
_diffrn_detector_type                   'Bruker Apex2'
_diffrn_measurement_device              'κ-geometry diffractometer'

#===END

data_complex_7
_audit_creation_method                  SHELXL-2016/6
_shelx_SHELXL_version_number            2016/6
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_melting_point                 ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C17 H24 I2 N2 O2 Pt'
_chemical_formula_weight                737.27
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'
   O  O  0.0106  0.0060
   '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                          11.333(4)
_cell_length_b                          13.086(4)
_cell_length_c                          14.249(4)
_cell_angle_alpha                       90
_cell_angle_beta                        94.272(7)
_cell_angle_gamma                       90
_cell_volume                            2107.4(11)
_cell_formula_units_Z                   4
_cell_measurement_temperature           110
_cell_measurement_reflns_used           9860
_cell_measurement_theta_min             2.38
_cell_measurement_theta_max             32.41
_exptl_crystal_description              block
_exptl_crystal_colour                   yellow
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           ?
_exptl_crystal_density_diffrn           2.324
_exptl_crystal_F_000                    1360
_exptl_transmission_factor_min          ?
_exptl_transmission_factor_max          ?
_exptl_crystal_size_max                 0.441
_exptl_crystal_size_mid                 0.245
_exptl_crystal_size_min                 0.083
_exptl_absorpt_coefficient_mu           9.599
_shelx_estimated_absorpt_T_min          0.101
_shelx_estimated_absorpt_T_max          0.503
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.4435
_exptl_absorpt_correction_T_max         0.7464
_exptl_absorpt_process_details          SADABS
_exptl_absorpt_special_details          ?
_diffrn_ambient_temperature             110
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_source                          'sealed tube'
_diffrn_measurement_device_type         'Bruker Kappa Axis Apex2'
_diffrn_measurement_method              'phi and omega scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                   24469
_diffrn_reflns_av_unetI/netI            0.0191
_diffrn_reflns_av_R_equivalents         0.0330
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -14
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                2.848
_diffrn_reflns_theta_max                24.496
_diffrn_reflns_theta_full               24.496
_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                    3511
_reflns_number_gt                       3410
_reflns_threshold_expression            'I > 2σ(I)'
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .
_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              Apex2
_computing_cell_refinement              SAINT
_computing_data_reduction               SAINT
_computing_structure_solution           SHELXT
_computing_structure_refinement         SHELXL
_computing_molecular_graphics           NRCVAX
_computing_publication_material         cif2tables.py
_refine_special_details                 ?
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
 'w=1/[σ²(Fo²)+(0.0415P)²+11.4967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                3511
_refine_ls_number_parameters            222
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0285
_refine_ls_R_factor_gt                  0.0278
_refine_ls_wR_factor_ref                0.0809
_refine_ls_wR_factor_gt                 0.0805
_refine_ls_goodness_of_fit_ref          1.192
_refine_ls_restrained_S_all             1.192
_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  0.66252(2)  0.77714(2)  0.52270(2)  0.01285(10)  Uani  1  1  d  .
   .
   .
   .
   .
   I1  I  0.51592(4)  0.83457(3)  0.64833(3)  0.02475(13)  Uani  1  1  d  .  .
   .
   .
   .
   I2  I  0.80940(4)  0.71851(3)  0.39777(3)  0.02108(13)  Uani  1  1  d  .  .
   .
   .
   .
   O1  O  0.8807(4)  0.3178(3)  0.6789(3)  0.0237(10)  Uani  1  1  d  .  .  .
   .
   .
   H1  H  0.834562  0.290671  0.715167  0.036  Uiso  1  1  calc  R  U  .  .  .
   N1  N  0.7618(4)  0.9184(4)  0.5440(3)  0.0152(11)  Uani  1  1  d  .  .  .
   .
   .
   N2  N  0.7955(5)  0.7388(4)  0.6433(4)  0.0142(10)  Uani  1  1  d  .  .  .
   .
   .
   H2  H  0.758084  0.761047  0.701343  0.017  Uiso  1  1  calc  R  U  .  .  .
   C1  C  0.5407(6)  0.8245(5)  0.4145(4)  0.0227(14)  Uani  1  1  d  .  .  .
   .
   .
   H1A  H  0.460867  0.804115  0.428979  0.034  Uiso  1  1  calc  R  U  .  .  .
   H1B  H  0.559874  0.792742  0.355233  0.034  Uiso  1  1  calc  R  U  .  .  .
   H1C  H  0.544090  0.899063  0.408356  0.034  Uiso  1  1  calc  R  U  .  .  .
   C2  C  0.5790(6)  0.6373(5)  0.5082(5)  0.0285(16)  Uani  1  1  d  .  .  .
   .
   .
   H2A  H  0.633154  0.583327  0.532115  0.043  Uiso  1  1  calc  R  U  .  .  .
   H2B  H  0.555628  0.624805  0.441607  0.043  Uiso  1  1  calc  R  U  .  .  .
   H2C  H  0.508461  0.637316  0.544082  0.043  Uiso  1  1  calc  R  U  .  .  .
   C3  C  0.7306(6)  1.0095(5)  0.5074(4)  0.0201(13)  Uani  1  1  d  .  .  .
   .
   .
   H3  H  0.658213  1.014915  0.469587  0.024  Uiso  1  1  calc  R  U  .  .  .
   C4  C  0.7991(7)  1.0959(5)  0.5223(5)  0.0268(15)  Uani  1  1  d  .  .  .
   .
   .
   H4  H  0.776307  1.158486  0.492352  0.032  Uiso  1  1  calc  R  U  .  .  .
   C5  C  0.9002(6)  1.0906(5)  0.5806(5)  0.0247(15)  Uani  1  1  d  .  .  .
   .
   .
   H5  H  0.947769  1.149542  0.592999  0.030  Uiso  1  1  calc  R  U  .  .  .
   C6  C  0.9321(6)  0.9977(5)  0.6214(5)  0.0204(13)  Uani  1  1  d  .  .  .
   .
   .
   H6  H  1.001780  0.992441  0.662516  0.024  Uiso  1  1  calc  R  U  .  .  .
   C7  C  0.8624(6)  0.9126(5)  0.6020(4)  0.0168(13)  Uani  1  1  d  .  .  .
   .
   .
   C8  C  0.8988(6)  0.8081(4)  0.6361(4)  0.0168(13)  Uani  1  1  d  .  .  .
   .
   .
   H8A  H  0.952886  0.777916  0.592210  0.020  Uiso  1  1  calc  R  U  .  .  .
   H8B  H  0.942524  0.813942  0.698618  0.020  Uiso  1  1  calc  R  U  .  .  .
   C9  C  0.8237(5)  0.6314(4)  0.6580(4)  0.0127(12)  Uani  1  1  d  .  .  .
   .
   .
   C10  C  0.9201(5)  0.5857(4)  0.6186(4)  0.0134(12)  Uani  1  1  d  .  .  .
   .
   .
   H10  H  0.973211  0.625921  0.585553  0.016  Uiso  1  1  calc  R  U  .  .  .
   C11  C  0.9376(6)  0.4799(4)  0.6282(4)  0.0170(13)  Uani  1  1  d  .  .  .
   .
   .
   H11  H  1.002866  0.448589  0.601489  0.020  Uiso  1  1  calc  R  U  .  .  .
   C12  C  0.8614(5)  0.4212(5)  0.6758(4)  0.0163(13)  Uani  1  1  d  .  .  .
   .
   .
   C13  C  0.7660(6)  0.4676(5)  0.7171(4)  0.0178(13)  Uani  1  1  d  .  .  .
   .
   .
   H13  H  0.714034  0.427420  0.751168  0.021  Uiso  1  1  calc  R  U  .  .  .
   C14  C  0.7479(6)  0.5722(5)  0.7080(4)  0.0169(13)  Uani  1  1  d  .  .  .
   .
   .
   H14  H  0.683542  0.603449  0.735994  0.020  Uiso  1  1  calc  R  U  .  .  .
   O1S  O  0.8046(5)  0.2245(3)  0.8310(4)  0.0291(12)  Uani  1  1  d  .  .  .
   .
   .
   C1S  C  0.6790(7)  0.0889(7)  0.7738(6)  0.0399(19)  Uani  1  1  d  .  .  .
   .
   .
   H1SA  H  0.595348  0.092013  0.786658  0.060  Uiso  1  1  calc  R  U  .  .
   .
   H1SB  H  0.704841  0.017398  0.773745  0.060  Uiso  1  1  calc  R  U  .  .
   .
   H1SC  H  0.689509  0.119510  0.712247  0.060  Uiso  1  1  calc  R  U  .  .
   .
   C2S  C  0.7507(6)  0.1458(5)  0.8476(5)  0.0200(13)  Uani  1  1  d  .  .  .
   .
   .
   C3S  C  0.7582(7)  0.1048(6)  0.9447(5)  0.0299(16)  Uani  1  1  d  .  .  .
   .
   .
   H3SA  H  0.809638  0.148830  0.985586  0.045  Uiso  1  1  calc  R  U  .  .
   .
   H3SB  H  0.791027  0.035550  0.944831  0.045  Uiso  1  1  calc  R  U  .  .
   .
   H3SC  H  0.678968  0.102987  0.967836  0.045  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  2.064(7)  .  ?
   Pt1  C1  2.086(6)  .  ?
   Pt1  N1  2.173(5)  .  ?
   Pt1  N2  2.257(5)  .  ?
   Pt1  I2  2.6402(7)  .  ?
   Pt1  I1  2.6405(7)  .  ?
   O1  C12  1.371(7)  .  ?
   O1  H1  0.8400  .  ?
   N1  C3  1.339(8)  .  ?
   N1  C7  1.359(8)  .  ?
   N2  C9  1.453(7)  .  ?
   N2  C8  1.489(8)  .  ?
   N2  H2  1.0000  .  ?
   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  C4  1.379(10)  .  ?
   C3  H3  0.9500  .  ?
   C4  C5  1.366(11)  .  ?
   C4  H4  0.9500  .  ?
   C5  C6  1.383(9)  .  ?
   C5  H5  0.9500  .  ?
   C6  C7  1.381(9)  .  ?
   C6  H6  0.9500  .  ?
   C7  C8  1.499(8)  .  ?
   C8  H8A  0.9900  .  ?
   C8  H8B  0.9900  .  ?
   C9  C14  1.391(9)  .  ?
   C9  C10  1.400(9)  .  ?
   C10  C11  1.404(8)  .  ?
   C10  H10  0.9500  .  ?
   C11  C12  1.371(9)  .  ?
   C11  H11  0.9500  .  ?
   C12  C13  1.407(9)  .  ?
   C13  C14  1.389(9)  .  ?
   C13  H13  0.9500  .  ?
   C14  H14  0.9500  .  ?
   O1S  C2S  1.230(8)  .  ?
   C1S  C2S  1.481(10)  .  ?
   C1S  H1SA  0.9800  .  ?
   C1S  H1SB  0.9800  .  ?
   C1S  H1SC  0.9800  .  ?
   C2S  C3S  1.479(10)  .  ?
   C3S  H3SA  0.9800  .  ?
   C3S  H3SB  0.9800  .  ?
   C3S  H3SC  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  85.2(3)  .  .  ?
   C2  Pt1  N1  175.5(3)  .  .  ?
   C1  Pt1  N1  99.1(2)  .  .  ?
   C2  Pt1  N2  98.9(3)  .  .  ?
   C1  Pt1  N2  175.5(2)  .  .  ?
   N1  Pt1  N2  76.87(18)  .  .  ?
   C2  Pt1  I2  89.0(2)  .  .  ?
   C1  Pt1  I2  90.21(19)  .  .  ?
   N1  Pt1  I2  89.74(13)  .  .  ?
   N2  Pt1  I2  91.73(13)  .  .  ?
   C2  Pt1  I1  90.7(2)  .  .  ?
   C1  Pt1  I1  90.08(19)  .  .  ?
   N1  Pt1  I1  90.49(13)  .  .  ?
   N2  Pt1  I1  88.00(13)  .  .  ?
   I2  Pt1  I1  179.593(16)  .  .  ?
   C12  O1  H1  109.5  .  .  ?
   C3  N1  C7  118.1(5)  .  .  ?
   C3  N1  Pt1  125.7(4)  .  .  ?
   C7  N1  Pt1  116.1(4)  .  .  ?
   C9  N2  C8  115.7(5)  .  .  ?
   C9  N2  Pt1  116.8(4)  .  .  ?
   C8  N2  Pt1  107.2(3)  .  .  ?
   C9  N2  H2  105.3  .  .  ?
   C8  N2  H2  105.3  .  .  ?
   Pt1  N2  H2  105.3  .  .  ?
   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  .  .  ?
   N1  C3  C4  122.8(6)  .  .  ?
   N1  C3  H3  118.6  .  .  ?
   C4  C3  H3  118.6  .  .  ?
   C5  C4  C3  119.2(6)  .  .  ?
   C5  C4  H4  120.4  .  .  ?
   C3  C4  H4  120.4  .  .  ?
   C4  C5  C6  118.8(6)  .  .  ?
   C4  C5  H5  120.6  .  .  ?
   C6  C5  H5  120.6  .  .  ?
   C5  C6  C7  119.8(6)  .  .  ?
   C5  C6  H6  120.1  .  .  ?
   C7  C6  H6  120.1  .  .  ?
   N1  C7  C6  121.2(6)  .  .  ?
   N1  C7  C8  116.4(5)  .  .  ?
   C6  C7  C8  122.1(6)  .  .  ?
   N2  C8  C7  112.3(5)  .  .  ?
   N2  C8  H8A  109.1  .  .  ?
   C7  C8  H8A  109.1  .  .  ?
   N2  C8  H8B  109.1  .  .  ?
   C7  C8  H8B  109.1  .  .  ?
   H8A  C8  H8B  107.9  .  .  ?
   C14  C9  C10  119.8(5)  .  .  ?
   C14  C9  N2  118.4(5)  .  .  ?
   C10  C9  N2  121.7(5)  .  .  ?
   C9  C10  C11  119.4(6)  .  .  ?
   C9  C10  H10  120.3  .  .  ?
   C11  C10  H10  120.3  .  .  ?
   C12  C11  C10  120.8(6)  .  .  ?
   C12  C11  H11  119.6  .  .  ?
   C10  C11  H11  119.6  .  .  ?
   O1  C12  C11  117.7(6)  .  .  ?
   O1  C12  C13  122.5(6)  .  .  ?
   C11  C12  C13  119.8(5)  .  .  ?
   C14  C13  C12  119.9(6)  .  .  ?
   C14  C13  H13  120.0  .  .  ?
   C12  C13  H13  120.0  .  .  ?
   C9  C14  C13  120.3(6)  .  .  ?
   C9  C14  H14  119.9  .  .  ?
   C13  C14  H14  119.9  .  .  ?
   C2S  C1S  H1SA  109.5  .  .  ?
   C2S  C1S  H1SB  109.5  .  .  ?
   H1SA  C1S  H1SB  109.5  .  .  ?
   C2S  C1S  H1SC  109.5  .  .  ?
   H1SA  C1S  H1SC  109.5  .  .  ?
   H1SB  C1S  H1SC  109.5  .  .  ?
   O1S  C2S  C1S  122.6(7)  .  .  ?
   O1S  C2S  C3S  119.3(6)  .  .  ?
   C1S  C2S  C3S  118.1(6)  .  .  ?
   C2S  C3S  H3SA  109.5  .  .  ?
   C2S  C3S  H3SB  109.5  .  .  ?
   H3SA  C3S  H3SB  109.5  .  .  ?
   C2S  C3S  H3SC  109.5  .  .  ?
   H3SA  C3S  H3SC  109.5  .  .  ?
   H3SB  C3S  H3SC  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
   C7  N1  C3  C4  3.4(9)  .  .  .  .  ?
   Pt1  N1  C3  C4  -178.7(5)  .  .  .  .  ?
   N1  C3  C4  C5  -3.5(10)  .  .  .  .  ?
   C3  C4  C5  C6  1.4(10)  .  .  .  .  ?
   C4  C5  C6  C7  0.5(10)  .  .  .  .  ?
   C3  N1  C7  C6  -1.3(9)  .  .  .  .  ?
   Pt1  N1  C7  C6  -179.5(5)  .  .  .  .  ?
   C3  N1  C7  C8  -175.8(5)  .  .  .  .  ?
   Pt1  N1  C7  C8  6.0(7)  .  .  .  .  ?
   C5  C6  C7  N1  -0.6(10)  .  .  .  .  ?
   C5  C6  C7  C8  173.6(6)  .  .  .  .  ?
   C9  N2  C8  C7  168.5(5)  .  .  .  .  ?
   Pt1  N2  C8  C7  36.2(6)  .  .  .  .  ?
   N1  C7  C8  N2  -29.6(7)  .  .  .  .  ?
   C6  C7  C8  N2  156.0(6)  .  .  .  .  ?
   C8  N2  C9  C14  149.9(5)  .  .  .  .  ?
   Pt1  N2  C9  C14  -82.4(6)  .  .  .  .  ?
   C8  N2  C9  C10  -34.0(8)  .  .  .  .  ?
   Pt1  N2  C9  C10  93.7(6)  .  .  .  .  ?
   C14  C9  C10  C11  1.4(9)  .  .  .  .  ?
   N2  C9  C10  C11  -174.6(5)  .  .  .  .  ?
   C9  C10  C11  C12  0.0(9)  .  .  .  .  ?
   C10  C11  C12  O1  177.2(6)  .  .  .  .  ?
   C10  C11  C12  C13  -1.3(9)  .  .  .  .  ?
   O1  C12  C13  C14  -177.1(6)  .  .  .  .  ?
   C11  C12  C13  C14  1.3(9)  .  .  .  .  ?
   C10  C9  C14  C13  -1.4(9)  .  .  .  .  ?
   N2  C9  C14  C13  174.7(5)  .  .  .  .  ?
   C12  C13  C14  C9  0.1(9)  .  .  .  .  ?
 
_refine_diff_density_max                1.784
_refine_diff_density_min                -1.695
_refine_diff_density_rms                0.161


_diffrn_detector                        'CCD plate'
_diffrn_detector_type                   'Bruker Apex2'
_diffrn_measurement_device              'κ-geometry diffractometer'


#===END


data_complex_8
_audit_creation_method                  SHELXL-2016/6
_shelx_SHELXL_version_number            2016/6
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_melting_point                 ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C10 H30 I6 Pt4'
_chemical_formula_weight                1692.10
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'
   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                          8.361(3)
_cell_length_b                          8.630(4)
_cell_length_c                          10.095(4)
_cell_angle_alpha                       92.018(17)
_cell_angle_beta                        113.755(14)
_cell_angle_gamma                       106.974(19)
_cell_volume                            627.8(4)
_cell_formula_units_Z                   1
_cell_measurement_temperature           163
_cell_measurement_reflns_used           6778
_cell_measurement_theta_min             2.51
_cell_measurement_theta_max             35.01
_exptl_crystal_description              blcok
_exptl_crystal_colour                   orange
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           ?
_exptl_crystal_density_diffrn           4.476
_exptl_crystal_F_000                    720
_exptl_transmission_factor_min          ?
_exptl_transmission_factor_max          ?
_exptl_crystal_size_max                 0.172
_exptl_crystal_size_mid                 0.131
_exptl_crystal_size_min                 0.062
_exptl_absorpt_coefficient_mu           29.581
_shelx_estimated_absorpt_T_min          0.080
_shelx_estimated_absorpt_T_max          0.261
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.3911
_exptl_absorpt_correction_T_max         0.7469
_exptl_absorpt_process_details          SADABS
_exptl_absorpt_special_details          ?
_diffrn_ambient_temperature             163
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_source                          'sealed tube'
_diffrn_measurement_device_type         'Bruker Kappa Axis Apex2'
_diffrn_measurement_method              'phi and omega scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                   19504
_diffrn_reflns_av_unetI/netI            0.0425
_diffrn_reflns_av_R_equivalents         0.0349
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_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                3.086
_diffrn_reflns_theta_max                35.146
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full    0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total                    5529
_reflns_number_gt                       4434
_reflns_threshold_expression            'I > 2σ(I)'
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .
_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              Apex2
_computing_cell_refinement              SAINT
_computing_data_reduction               SAINT
_computing_structure_solution           SHELXT
_computing_structure_refinement         SHELXL
_computing_molecular_graphics           Mercury
_computing_publication_material         cif2tables.py
_refine_special_details                 ?
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
 'w=1/[σ²(Fo²)+(0.0189P)²+3.2612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef              0.00053(6)
_refine_ls_extinction_expression        
 Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns                5529
_refine_ls_number_parameters            97
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0462
_refine_ls_R_factor_gt                  0.0333
_refine_ls_wR_factor_ref                0.0668
_refine_ls_wR_factor_gt                 0.0637
_refine_ls_goodness_of_fit_ref          1.098
_refine_ls_restrained_S_all             1.098
_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  0.49656(3)  0.25065(3)  0.76266(2)  0.01164(5)  Uani  1  1  d  .  .
   .
   .
   .
   Pt2  Pt  0.23207(3)  0.36362(3)  0.36658(2)  0.01054(5)  Uani  1  1  d  .  .
   .
   .
   .
   I1  I  0.29179(5)  0.09824(5)  0.46650(4)  0.01344(8)  Uani  1  1  d  .  .
   .
   .
   .
   I2  I  0.43005(5)  0.53451(5)  0.65931(4)  0.01150(7)  Uani  1  1  d  .  .
   .
   .
   .
   I3  I  0.17437(5)  0.63344(5)  0.27305(4)  0.01392(8)  Uani  1  1  d  .  .
   .
   .
   .
   C1  C  0.5473(10)  0.0373(8)  0.8297(8)  0.0194(13)  Uani  1  1  d  .  .  .
   .
   .
   H1A  H  0.664204  0.036799  0.829322  0.029  Uiso  1  1  calc  R  U  .  .  .
   H1B  H  0.445742  -0.059138  0.762076  0.029  Uiso  1  1  calc  R  U  .  .
   .
   H1C  H  0.555939  0.033962  0.929217  0.029  Uiso  1  1  calc  R  U  .  .  .
   C2  C  0.6406(9)  0.3598(8)  0.9817(6)  0.0171(12)  Uani  1  1  d  .  .  .
   .
   .
   H2A  H  0.611943  0.459671  0.995886  0.026  Uiso  1  1  calc  R  U  .  .  .
   H2B  H  0.774025  0.388506  1.011240  0.026  Uiso  1  1  calc  R  U  .  .  .
   H2C  H  0.604069  0.282921  1.041772  0.026  Uiso  1  1  calc  R  U  .  .  .
   C3  C  0.2608(8)  0.1796(8)  0.7995(7)  0.0145(11)  Uani  1  1  d  .  .  .
   .
   .
   H3A  H  0.285156  0.127521  0.887052  0.022  Uiso  1  1  calc  R  U  .  .  .
   H3B  H  0.158251  0.101068  0.714216  0.022  Uiso  1  1  calc  R  U  .  .  .
   H3C  H  0.227650  0.276465  0.814669  0.022  Uiso  1  1  calc  R  U  .  .  .
   C4  C  -0.0182(8)  0.2954(8)  0.3816(8)  0.0180(12)  Uani  1  1  d  .  .  .
   .
   .
   H4A  H  -0.072130  0.175131  0.362100  0.027  Uiso  1  1  calc  R  U  .  .
   .
   H4B  H  -0.103395  0.340951  0.309184  0.027  Uiso  1  1  calc  R  U  .  .
   .
   H4C  H  0.002581  0.337897  0.480579  0.027  Uiso  1  1  calc  R  U  .  .  .
   C5  C  0.0952(9)  0.2325(8)  0.1548(7)  0.0185(12)  Uani  1  1  d  .  .  .
   .
   .
   H5A  H  0.169673  0.171119  0.138914  0.028  Uiso  1  1  calc  R  U  .  .  .
   H5B  H  0.076324  0.308722  0.084782  0.028  Uiso  1  1  calc  R  U  .  .  .
   H5C  H  -0.025211  0.155445  0.140133  0.028  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  2.067(6)  .  ?
   Pt1  C3  2.074(6)  .  ?
   Pt1  C1  2.083(6)  .  ?
   Pt1  I1  2.8078(12)  .  ?
   Pt1  I2  2.8117(12)  .  ?
   Pt1  I3  2.8138(10)  '2_666'  ?
   Pt2  C5  2.065(6)  .  ?
   Pt2  C4  2.071(6)  .  ?
   Pt2  I1  2.6336(12)  .  ?
   Pt2  I3  2.6438(12)  .  ?
   Pt2  I2  2.8238(12)  .  ?
   Pt2  I2  2.8254(10)  '2_666'  ?
   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  .  ?
 
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  C3  86.8(3)  .  .  ?
   C2  Pt1  C1  87.1(3)  .  .  ?
   C3  Pt1  C1  89.0(3)  .  .  ?
   C2  Pt1  I1  178.34(18)  .  .  ?
   C3  Pt1  I1  91.56(18)  .  .  ?
   C1  Pt1  I1  92.6(2)  .  .  ?
   C2  Pt1  I2  95.26(19)  .  .  ?
   C3  Pt1  I2  92.80(17)  .  .  ?
   C1  Pt1  I2  177.10(18)  .  .  ?
   I1  Pt1  I2  85.06(3)  .  .  ?
   C2  Pt1  I3  89.92(18)  .  '2_666'  ?
   C3  Pt1  I3  176.10(18)  .  '2_666'  ?
   C1  Pt1  I3  92.91(18)  .  '2_666'  ?
   I1  Pt1  I3  91.73(3)  .  '2_666'  ?
   I2  Pt1  I3  85.40(2)  .  '2_666'  ?
   C5  Pt2  C4  89.0(3)  .  .  ?
   C5  Pt2  I1  89.72(19)  .  .  ?
   C4  Pt2  I1  90.05(19)  .  .  ?
   C5  Pt2  I3  91.67(19)  .  .  ?
   C4  Pt2  I3  89.61(19)  .  .  ?
   I1  Pt2  I3  178.565(16)  .  .  ?
   C5  Pt2  I2  177.41(19)  .  .  ?
   C4  Pt2  I2  92.5(2)  .  .  ?
   I1  Pt2  I2  88.15(3)  .  .  ?
   I3  Pt2  I2  90.47(3)  .  .  ?
   C5  Pt2  I2  90.71(19)  .  '2_666'  ?
   C4  Pt2  I2  177.98(19)  .  '2_666'  ?
   I1  Pt2  I2  91.95(2)  .  '2_666'  ?
   I3  Pt2  I2  88.40(2)  .  '2_666'  ?
   I2  Pt2  I2  87.89(3)  .  '2_666'  ?
   Pt2  I1  Pt1  95.50(3)  .  .  ?
   Pt1  I2  Pt2  91.29(3)  .  .  ?
   Pt1  I2  Pt2  91.16(2)  .  '2_666'  ?
   Pt2  I2  Pt2  92.10(3)  .  '2_666'  ?
   Pt2  I3  Pt1  95.03(2)  .  '2_666'  ?
   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  .  .  ?
 
_refine_diff_density_max                2.812
_refine_diff_density_min                -2.988
_refine_diff_density_rms                0.418


_diffrn_detector                        'CCD plate'
_diffrn_detector_type                   'Bruker Apex2'
_diffrn_measurement_device              'κ-geometry diffractometer'


#===END
