# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_eaa106
_database_code_depnum_ccdc_archive 'CCDC 1945398'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pt, C8 H20 N'
_chemical_formula_sum            'C8 H20 I3 N Pt'
_chemical_formula_weight         706.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt2 I6 C18 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6373(4)
_cell_length_b                   8.8684(6)
_cell_length_c                   12.8220(9)
_cell_angle_alpha                72.104(6)
_cell_angle_beta                 84.070(6)
_cell_angle_gamma                67.482(6)
_cell_volume                     763.31(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.227
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 9 9 0.0751
9 10 4 0.0802
-8 1 -10 0.0365
9 0 -6 0.0639
-9 -8 -10 0.0969
8 9 -4 0.0650
2 -4 14 0.0486
-2 4 -14 0.0395
7 7 15 0.0695
-7 -2 13 0.0458
-8 -7 -13 0.0820
3 -1 -17 0.0695

_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.2371 9.0731 8.6960 -0.0674 0.2053 0.9764
9.1913 10.1036 4.2999 0.1959 0.3320 0.9227
-7.6685 0.7606 -9.7921 0.3558 0.5751 -0.7366
9.4177 0.3395 -6.1676 0.6014 -0.4542 0.6573
-9.1413 -8.2837 -10.0676 0.1613 -0.1310 -0.9782
7.9918 9.4073 -3.5006 0.5858 0.3991 0.7054
1.9993 -3.6946 13.7286 -0.7819 -0.5423 0.3076
-1.9993 3.6946 -13.7286 0.7819 0.5423 -0.3076
6.9360 6.5020 14.8850 -0.5224 0.0623 0.8504
-6.6297 -1.7493 12.8288 -0.9251 0.1219 -0.3596
-7.9387 -6.8418 -13.4008 0.4064 -0.0469 -0.9125
2.7148 -1.2018 -16.8750 0.9907 -0.1279 -0.0475

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  16.00   1.00    3.44    --  -14.18  77.00 -30.00   62
  2  ω    -15.00  99.00   1.00    3.44    --   16.06   0.00-120.00  114
  3  ω    -19.00  23.00   1.00    3.44    --  -14.18 -99.00-150.00   42
  4  ω      3.00  90.00   1.00    3.44    --   16.06  38.00 120.00   87
  5  ω     46.00  71.00   1.00    3.44    --   16.06 178.00   0.00   25
  6  ω    -92.00 -65.00   1.00    3.44    --  -14.18 178.00  90.00   27
  7  ω   -100.00 -75.00   1.00    3.44    --  -14.18 178.00  30.00   25
  8  ω    -18.00 -13.00   1.00    3.44    --  -14.18 -99.00 120.00    5
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266676000
_diffrn_orient_matrix_UB_12      0.0188629000
_diffrn_orient_matrix_UB_13      -0.0557588000
_diffrn_orient_matrix_UB_21      -0.0564422000
_diffrn_orient_matrix_UB_22      0.0874975000
_diffrn_orient_matrix_UB_23      -0.0077342000
_diffrn_orient_matrix_UB_31      0.0788276000
_diffrn_orient_matrix_UB_32      0.0134272000
_diffrn_orient_matrix_UB_33      0.0145376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2823
_reflns_number_total             3495
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.982
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.373
_refine_ls_extinction_coef       0.00044(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.04) H6B(0.04) H6C(0.04) H7A(0.024) H7B(0.024) H3A(0.021)
 H3B(0.021) H1A(0.023) H1B(0.023) H5A(0.022) H5B(0.022) H8A(0.048) H8B(0.048)
 H8C(0.048) H4A(0.049) H4B(0.049) H4C(0.049) H2A(0.047) H2B(0.047) H2C(0.047)
 Fixed X: H6A(0.4657) H6B(0.3834) H6C(0.3215) H7A(0.0584) H7B(0.1788)
 H3A(0.2844) H3B(0.4127) H1A(-0.1102) H1B(0.045) H5A(0.0839) H5B(0.2265) H8A(-
 0.0841) H8B(-0.2041) H8C(-0.1307) H4A(0.3276) H4B(0.4517) H4C(0.525)
 H2A(0.0211) H2B(-0.1465) H2C(-0.169)
 Fixed Y: H6A(0.8337) H6B(1.0198) H6C(0.8779) H7A(0.6356) H7B(0.697)
 H3A(0.581) H3B(0.6311) H1A(0.9759) H1B(0.927) H5A(1.0477) H5B(1.0179)
 H8A(0.9532) H8B(0.8844) H8C(0.7942) H4A(0.7637) H4B(0.8193) H4C(0.632)
 H2A(0.6559) H2B(0.7176) H2C(0.8045)
 Fixed Z: H6A(0.6716) H6B(0.5924) H6C(0.5781) H7A(0.757) H7B(0.6589)
 H3A(0.8853) H3B(0.7882) H1A(0.8111) H1B(0.8991) H5A(0.663) H5B(0.7533)
 H8A(0.5954) H8B(0.6912) H8C(0.5988) H4A(0.9681) H4B(0.8698) H4C(0.948)
 H2A(0.9705) H2B(0.8874) H2C(0.9802)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57924(4) 0.39226(4) 0.65035(3) 0.01383(11) Uani 1 1 d . . . . .
I1 I 0.68736(7) 0.57497(6) 0.47579(5) 0.01717(14) Uani 1 1 d . . . . .
I3 I 0.46123(7) 0.20223(6) 0.81677(5) 0.01777(15) Uani 1 1 d . . . . .
I2 I 0.84284(7) 0.38666(6) 0.76663(5) 0.01827(15) Uani 1 1 d . . . . .
N1 N 0.1470(9) 0.8140(8) 0.7774(6) 0.0163(16) Uani 1 1 d . . . . .
C6 C 0.3558(12) 0.9200(11) 0.6303(8) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.4657 0.8337 0.6716 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.3834 1.0198 0.5924 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.3215 0.8779 0.5781 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.0791(11) 0.7354(10) 0.7089(8) 0.020(2) Uani 1 1 d . . . . .
H7A H 0.0584 0.6356 0.7570 0.024 Uiso 1 1 calc R . . . .
H7B H 0.1788 0.6970 0.6589 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3206(11) 0.6742(9) 0.8403(7) 0.0173(19) Uani 1 1 d . . . . .
H3A H 0.2844 0.5810 0.8853 0.021 Uiso 1 1 calc R . . . .
H3B H 0.4127 0.6311 0.7882 0.021 Uiso 1 1 calc R . . . .
C1 C -0.0055(11) 0.8818(10) 0.8545(8) 0.0188(19) Uani 1 1 d . . . . .
H1A H -0.1102 0.9759 0.8111 0.023 Uiso 1 1 calc R . . . .
H1B H 0.0450 0.9270 0.8991 0.023 Uiso 1 1 calc R . . . .
C5 C 0.1954(11) 0.9645(10) 0.7061(8) 0.018(2) Uani 1 1 d . . . . .
H5A H 0.0839 1.0477 0.6630 0.022 Uiso 1 1 calc R . . . .
H5B H 0.2265 1.0179 0.7533 0.022 Uiso 1 1 calc R . . . .
C8 C -0.1016(13) 0.8526(11) 0.6424(9) 0.032(3) Uani 1 1 d . . . . .
H8A H -0.0841 0.9532 0.5954 0.048 Uiso 1 1 calc GR . . . .
H8B H -0.2041 0.8844 0.6912 0.048 Uiso 1 1 calc GR . . . .
H8C H -0.1307 0.7942 0.5988 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.4148(13) 0.7271(11) 0.9132(9) 0.033(3) Uani 1 1 d . . . . .
H4A H 0.3276 0.7637 0.9681 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.4517 0.8193 0.8698 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.5250 0.6320 0.9480 0.049 Uiso 1 1 calc GR . . . .
C2 C -0.0820(13) 0.7532(12) 0.9301(9) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.0211 0.6559 0.9705 0.047 Uiso 1 1 calc GR . . . .
H2B H -0.1465 0.7176 0.8874 0.047 Uiso 1 1 calc GR . . . .
H2C H -0.1690 0.8045 0.9802 0.047 Uiso 1 1 calc GR . . . .


_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 I1 2.5944(7) . ?
Pt1 I1 2.6046(6) 2_666 ?
Pt1 I3 2.6003(7) . ?
Pt1 I2 2.6032(5) . ?
I1 Pt1 2.6046(6) 2_666 ?
N1 C7 1.508(9) . ?
N1 C3 1.514(9) . ?
N1 C1 1.512(11) . ?
N1 C5 1.520(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.490(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.520(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
I1 Pt1 I1 85.20(2) . 2_666 ?
I1 Pt1 I3 176.158(18) . . ?
I1 Pt1 I2 90.71(2) . . ?
I3 Pt1 I1 91.37(2) . 2_666 ?
I3 Pt1 I2 92.80(2) . . ?
I2 Pt1 I1 174.97(2) . 2_666 ?
Pt1 I1 Pt1 94.80(2) . 2_666 ?
C7 N1 C3 106.3(6) . . ?
C7 N1 C1 110.9(6) . . ?
C7 N1 C5 111.2(7) . . ?
C3 N1 C5 110.8(6) . . ?
C1 N1 C3 111.1(7) . . ?
C1 N1 C5 106.7(6) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
N1 C7 C8 115.2(6) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N1 115.1(6) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
N1 C1 C2 115.4(7) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C6 C5 N1 114.7(6) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_date_sample_data_collection 2018-11-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.974
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_eaa036
_database_code_depnum_ccdc_archive 'CCDC 1945399'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(I6 Pt2), C16 H36 P'
_chemical_formula_sum            'C16 H36 I3 P Pt'
_chemical_formula_weight         835.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P1 C16 I8 Pt2'
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
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                   28.7495(4)
_cell_length_b                   21.2482(3)
_cell_length_c                   15.7822(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9641.0(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13395
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      31.2910
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.057
_exptl_absorpt_coefficient_mu    9.726
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-38 10 1 0.0541
38 -10 -2 0.0617
-4 -6 22 0.2680
-4 30 0 0.0235
4 4 -22 0.3563
4 -30 0 0.0450

_exptl_crystal_size_max          0.691
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-38.1907 9.9191 1.1618 0.8294 -0.5074 0.2337
37.9527 -10.0605 -2.2966 -0.8181 0.5004 -0.2836
-3.8108 -5.6050 21.7608 0.0475 0.3556 0.9334
-4.4968 29.7669 0.2464 -0.1272 -0.9714 0.2007
4.1514 3.6254 -21.9719 -0.0393 -0.2925 -0.9555
4.3660 -29.7756 0.3721 0.1279 0.9766 -0.1732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.637
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      100(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  11.00   1.00   82.91    --  -23.36  77.00 120.00   58
  2  ω    -21.00  32.00   1.00   82.91    --  -23.36  77.00 -90.00   53
  3  ω     18.00  86.00   1.00   82.91    --   24.30  77.00 -30.00   68
  4  ω    -76.00 -49.00   1.00   82.91    --  -23.36-178.00-120.00   27
  5  ω     14.00  54.00   1.00   82.91    --   24.30  57.00 150.00   40
  6  ω    -24.00 -14.00   1.00   82.91    --  -23.36  57.00 -30.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0238775000
_diffrn_orient_matrix_UB_12      -0.0078458000
_diffrn_orient_matrix_UB_13      -0.0040191000
_diffrn_orient_matrix_UB_21      0.0052728000
_diffrn_orient_matrix_UB_22      -0.0319109000
_diffrn_orient_matrix_UB_23      0.0090442000
_diffrn_orient_matrix_UB_31      -0.0032580000
_diffrn_orient_matrix_UB_32      0.0058865000
_diffrn_orient_matrix_UB_33      0.0438410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12336
_reflns_number_total             14496
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+8.9571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.019) H2B(0.019) H26A(0.02) H26B(0.02) H28A(0.035)
 H28B(0.035) H28C(0.035) H27A(0.02) H27B(0.02) H3A(0.02) H3B(0.02) H13A(0.018)
 H13B(0.018) H1A(0.018) H1B(0.018) H9A(0.019) H9B(0.019) H25A(0.018)
 H25B(0.018) H5A(0.021) H5B(0.021) H4A(0.034) H4B(0.034) H4C(0.034) H30A(0.024)
 H30B(0.024) H21A(0.018) H21B(0.018) H14A(0.023) H14B(0.023) H29A(0.019)
 H29B(0.019) H10A(0.019) H10B(0.019) H18A(0.021) H18B(0.021) H11A(0.024)
 H11B(0.024) H23A(0.024) H23B(0.024) H19A(0.027) H19B(0.027) H20A(0.05)
 H20B(0.05) H20C(0.05) H31A(0.026) H31B(0.026) H22A(0.02) H22B(0.02) H16A(0.05)
 H16B(0.05) H16C(0.05) H17A(0.017) H17B(0.017) H15A(0.026) H15B(0.026)
 H6A(0.026) H6B(0.026) H12A(0.041) H12B(0.041) H12C(0.041) H32A(0.045)
 H32B(0.045) H32C(0.045) H24A(0.039) H24B(0.039) H24C(0.039) H7A(0.041)
 H7B(0.041) H8A(0.052) H8B(0.052) H8C(0.052)
 Fixed X: H2A(0.1184) H2B(0.1262) H26A(0.1632) H26B(0.1613) H28A(0.1195)
 H28B(0.1421) H28C(0.1208) H27A(0.2018) H27B(0.2027) H3A(0.3052) H3B(0.3131)
 H13A(0.4573) H13B(0.4653) H1A(0.3841) H1B(0.3881) H9A(0.4657) H9B(0.5157)
 H25A(0.2446) H25B(0.2457) H5A(0.4659) H5B(0.5133) H4A(0.2928) H4B(0.3023)
 H4C(0.2572) H30A(0.2978) H30B(0.3183) H21A(0.2149) H21B(0.2138) H14A(0.5444)
 H14B(0.5346) H29A(0.2864) H29B(0.3025) H10A(-0.0073) H10B(0.0444) H18A(0.1887)
 H18B(0.2337) H11A(0.5378) H11B(0.4862) H23A(0.1513) H23B(0.1478) H19A(0.1405)
 H19B(0.1746) H20A(0.1873) H20B(0.2248) H20C(0.1745) H31A(0.3797) H31B(0.3596)
 H22A(0.1355) H22B(0.1369) H16A(0.529) H16B(0.5314) H16C(0.4864) H17A(0.209)
 H17B(0.1634) H15A(0.5345) H15B(0.5766) H6A(0.4805) H6B(0.4324) H12A(0.5301)
 H12B(0.5207) H12C(0.478) H32A(0.3785) H32B(0.424) H32C(0.395) H24A(0.0774)
 H24B(0.072) H24C(0.0685) H7A(0.5177) H7B(0.4706) H8A(0.4819) H8B(0.4349)
 H8C(0.4807)
 Fixed Y: H2A(0.3179) H2B(0.3247) H26A(0.6534) H26B(0.6552) H28A(0.7559)
 H28B(0.8174) H28C(0.7635) H27A(0.7537) H27B(0.7519) H3A(0.2375) H3B(0.2448)
 H13A(0.2081) H13B(0.159) H1A(0.2842) H1B(0.2941) H9A(0.2664) H9B(0.2617)
 H25A(0.6524) H25B(0.6484) H5A(0.3448) H5B(0.3335) H4A(0.1287) H4B(0.1347)
 H4C(0.1668) H30A(0.536) H30B(0.5929) H21A(0.5393) H21B(0.4727) H14A(0.2048)
 H14B(0.2368) H29A(0.4778) H29B(0.5386) H10A(0.348) H10B(0.3446) H18A(0.433)
 H18B(0.4458) H11A(0.1865) H11B(0.1909) H23A(0.4997) H23B(0.4357) H19A(0.4497)
 H19B(0.391) H20A(0.5121) H20B(0.4568) H20C(0.4488) H31A(0.5312) H31B(0.4701)
 H22A(0.4935) H22B(0.5582) H16A(0.1649) H16B(0.0903) H16C(0.1287) H17A(0.5514)
 H17B(0.5388) H15A(0.1035) H15B(0.1407) H6A(0.3806) H6B(0.3907) H12A(0.076)
 H12B(0.0962) H12C(0.0799) H32A(0.5118) H32B(0.5132) H32C(0.5764) H24A(0.4536)
 H24B(0.5204) H24C(0.4568) H7A(0.4517) H7B(0.4605) H8A(0.5454) H8B(0.5085)
 H8C(0.4972)
 Fixed Z: H2A(0.2144) H2B(0.3145) H26A(0.4964) H26B(0.5978) H28A(0.4951)
 H28B(0.5368) H28C(0.596) H27A(0.5965) H27B(0.4951) H3A(0.3045) H3B(0.2046)
 H13A(0.4161) H13B(0.3407) H1A(0.3327) H1B(0.2328) H9A(0.1415) H9B(0.185)
 H25A(0.6018) H25B(0.5008) H5A(0.3786) H5B(0.3279) H4A(0.2878) H4B(0.1882)
 H4C(0.229) H30A(0.6899) H30B(0.6349) H21A(0.4147) H21B(0.4611) H14A(0.3281)
 H14B(0.4182) H29A(0.5603) H29B(0.5086) H10A(0.2005) H10B(0.1629) H18A(0.6206)
 H18B(0.6777) H11A(0.0682) H11B(0.0305) H23A(0.3263) H23B(0.3793) H19A(0.7413)
 H19B(0.7539) H20A(0.8287) H20B(0.8366) H20C(0.8787) H31A(0.6917) H31B(0.6454)
 H22A(0.5057) H22B(0.4533) H16A(0.5497) H16B(0.5364) H16C(0.5062) H17A(0.7005)
 H17B(0.645) H15A(0.3898) H15B(0.4331) H6A(0.2054) H6B(0.2546) H12A(0.0816)
 H12B(-0.0146) H12C(0.0464) H32A(0.513) H32B(0.5714) H32C(0.5559) H24A(0.308)
 H24B(0.354) H24C(0.408) H7A(0.2967) H7B(0.3493) H8A(0.254) H8B(0.2317)
 H8C(0.1761)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31602(2) 0.25325(2) 0.50573(2) 0.01165(3) Uani 1 1 d . . . . .
Pt2 Pt 0.18317(2) 0.75592(2) 0.29996(2) 0.01217(3) Uani 1 1 d . . . . .
I6 I 0.25394(2) 0.83208(2) 0.30235(2) 0.01396(4) Uani 1 1 d . . . . .
I1 I 0.37904(2) 0.16848(2) 0.53547(2) 0.01712(4) Uani 1 1 d . . . . .
I3 I 0.24789(2) 0.33188(2) 0.48801(2) 0.01611(4) Uani 1 1 d . . . . .
I2 I 0.37514(2) 0.34557(2) 0.51260(2) 0.01763(4) Uani 1 1 d . . . . .
I4 I 0.11664(2) 0.67313(2) 0.29782(2) 0.01995(4) Uani 1 1 d . . . . .
I5 I 0.12573(2) 0.85003(2) 0.29987(2) 0.02031(4) Uani 1 1 d . . . . .
P2 P 0.22737(3) 0.55173(3) 0.55769(5) 0.01295(14) Uani 1 1 d . . . . .
P1 P 0.45802(3) 0.25997(3) 0.28713(5) 0.01301(14) Uani 1 1 d . . . . .
C2 C 0.36919(10) 0.20350(13) 0.26526(19) 0.0160(6) Uani 1 1 d . . . . .
H2A H 0.3816 0.1821 0.2144 0.019 Uiso 1 1 calc R . . . .
H2B H 0.3738 0.1753 0.3145 0.019 Uiso 1 1 calc R . . . .
C26 C 0.17988(10) 0.66778(13) 0.54770(19) 0.0164(6) Uani 1 1 d . . . . .
H26A H 0.1632 0.6534 0.4964 0.020 Uiso 1 1 calc R . . . .
H26B H 0.1613 0.6552 0.5978 0.020 Uiso 1 1 calc R . . . .
C28 C 0.13756(11) 0.77195(14) 0.5432(2) 0.0233(7) Uani 1 1 d . . . . .
H28A H 0.1195 0.7559 0.4951 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.1421 0.8174 0.5368 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.1208 0.7635 0.5960 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.18452(10) 0.73952(12) 0.54563(19) 0.0164(6) Uani 1 1 d . . . . .
H27A H 0.2018 0.7537 0.5965 0.020 Uiso 1 1 calc R . . . .
H27B H 0.2027 0.7519 0.4951 0.020 Uiso 1 1 calc R . . . .
C3 C 0.31746(10) 0.21612(14) 0.25340(19) 0.0171(6) Uani 1 1 d . . . . .
H3A H 0.3052 0.2375 0.3045 0.020 Uiso 1 1 calc R . . . .
H3B H 0.3131 0.2448 0.2046 0.020 Uiso 1 1 calc R . . . .
C13 C 0.47452(10) 0.20085(13) 0.36272(18) 0.0154(6) Uani 1 1 d . . . . .
H13A H 0.4573 0.2081 0.4161 0.018 Uiso 1 1 calc R . . . .
H13B H 0.4653 0.1590 0.3407 0.018 Uiso 1 1 calc R . . . .
C1 C 0.39584(10) 0.26495(13) 0.27975(19) 0.0151(6) Uani 1 1 d . . . . .
H1A H 0.3841 0.2842 0.3327 0.018 Uiso 1 1 calc R . . . .
H1B H 0.3881 0.2941 0.2328 0.018 Uiso 1 1 calc R . . . .
C9 C 0.48387(10) 0.24390(13) 0.18532(18) 0.0155(6) Uani 1 1 d . . . . .
H9A H 0.4657 0.2664 0.1415 0.019 Uiso 1 1 calc R . . . .
H9B H 0.5157 0.2617 0.1850 0.019 Uiso 1 1 calc R . . . .
C25 C 0.22783(10) 0.63590(12) 0.55169(18) 0.0146(6) Uani 1 1 d . . . . .
H25A H 0.2446 0.6524 0.6018 0.018 Uiso 1 1 calc R . . . .
H25B H 0.2457 0.6484 0.5008 0.018 Uiso 1 1 calc R . . . .
C5 C 0.47909(10) 0.33553(13) 0.32201(18) 0.0172(6) Uani 1 1 d . . . . .
H5A H 0.4659 0.3448 0.3786 0.021 Uiso 1 1 calc R . . . .
H5B H 0.5133 0.3335 0.3279 0.021 Uiso 1 1 calc R . . . .
C4 C 0.29005(11) 0.15629(15) 0.2382(2) 0.0229(7) Uani 1 1 d . . . . .
H4A H 0.2928 0.1287 0.2878 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.3023 0.1347 0.1882 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.2572 0.1668 0.2290 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.31484(10) 0.54658(14) 0.63736(19) 0.0199(6) Uani 1 1 d . . . . .
H30A H 0.2978 0.5360 0.6899 0.024 Uiso 1 1 calc R . . . .
H30B H 0.3183 0.5929 0.6349 0.024 Uiso 1 1 calc R . . . .
C21 C 0.20236(10) 0.51660(13) 0.46455(18) 0.0152(6) Uani 1 1 d . . . . .
H21A H 0.2149 0.5393 0.4147 0.018 Uiso 1 1 calc R . . . .
H21B H 0.2138 0.4727 0.4611 0.018 Uiso 1 1 calc R . . . .
C14 C 0.52692(10) 0.20028(14) 0.38187(19) 0.0191(6) Uani 1 1 d . . . . .
H14A H 0.5444 0.2048 0.3281 0.023 Uiso 1 1 calc R . . . .
H14B H 0.5346 0.2368 0.4182 0.023 Uiso 1 1 calc R . . . .
C29 C 0.28657(10) 0.52442(13) 0.56083(18) 0.0162(6) Uani 1 1 d . . . . .
H29A H 0.2864 0.4778 0.5603 0.019 Uiso 1 1 calc R . . . .
H29B H 0.3025 0.5386 0.5086 0.019 Uiso 1 1 calc R . . . .
C10 C 0.48695(10) 0.17459(13) 0.16007(18) 0.0162(6) Uani 1 1 d . . . . .
H10A H 0.5073 0.1520 0.2005 0.019 Uiso 1 1 calc R . . . .
H10B H 0.4556 0.1554 0.1629 0.019 Uiso 1 1 calc R . . . .
C18 C 0.20055(11) 0.45686(13) 0.66993(19) 0.0175(6) Uani 1 1 d . . . . .
H18A H 0.1887 0.4330 0.6206 0.021 Uiso 1 1 calc R . . . .
H18B H 0.2337 0.4458 0.6777 0.021 Uiso 1 1 calc R . . . .
C11 C 0.50632(11) 0.16767(14) 0.07060(18) 0.0196(6) Uani 1 1 d . . . . .
H11A H 0.5378 0.1865 0.0682 0.024 Uiso 1 1 calc R . . . .
H11B H 0.4862 0.1909 0.0305 0.024 Uiso 1 1 calc R . . . .
C23 C 0.13598(11) 0.47932(14) 0.37539(19) 0.0197(6) Uani 1 1 d . . . . .
H23A H 0.1513 0.4997 0.3263 0.024 Uiso 1 1 calc R . . . .
H23B H 0.1478 0.4357 0.3793 0.024 Uiso 1 1 calc R . . . .
C19 C 0.17348(11) 0.43740(14) 0.7487(2) 0.0227(7) Uani 1 1 d . . . . .
H19A H 0.1405 0.4497 0.7413 0.027 Uiso 1 1 calc R . . . .
H19B H 0.1746 0.3910 0.7539 0.027 Uiso 1 1 calc R . . . .
C20 C 0.19163(14) 0.46635(16) 0.8305(2) 0.0332(8) Uani 1 1 d . . . . .
H20A H 0.1873 0.5121 0.8287 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.2248 0.4568 0.8366 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.1745 0.4488 0.8787 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.36325(11) 0.51624(15) 0.6404(2) 0.0217(6) Uani 1 1 d . . . . .
H31A H 0.3797 0.5312 0.6917 0.026 Uiso 1 1 calc R . . . .
H31B H 0.3596 0.4701 0.6454 0.026 Uiso 1 1 calc R . . . .
C22 C 0.14925(10) 0.51473(13) 0.45579(18) 0.0166(6) Uani 1 1 d . . . . .
H22A H 0.1355 0.4935 0.5057 0.020 Uiso 1 1 calc R . . . .
H22B H 0.1369 0.5582 0.4533 0.020 Uiso 1 1 calc R . . . .
C16 C 0.52036(13) 0.13008(18) 0.5122(2) 0.0332(8) Uani 1 1 d . . . . .
H16A H 0.5290 0.1649 0.5497 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.5314 0.0903 0.5364 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.4864 0.1287 0.5062 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.19663(10) 0.52768(13) 0.65143(18) 0.0142(5) Uani 1 1 d . . . . .
H17A H 0.2090 0.5514 0.7005 0.017 Uiso 1 1 calc R . . . .
H17B H 0.1634 0.5388 0.6450 0.017 Uiso 1 1 calc R . . . .
C15 C 0.54232(11) 0.13982(14) 0.4263(2) 0.0217(6) Uani 1 1 d . . . . .
H15A H 0.5345 0.1035 0.3898 0.026 Uiso 1 1 calc R . . . .
H15B H 0.5766 0.1407 0.4331 0.026 Uiso 1 1 calc R . . . .
C6 C 0.46664(11) 0.38926(13) 0.2616(2) 0.0216(7) Uani 1 1 d . . . . .
H6A H 0.4805 0.3806 0.2054 0.026 Uiso 1 1 calc R . . . .
H6B H 0.4324 0.3907 0.2546 0.026 Uiso 1 1 calc R . . . .
C12 C 0.50902(12) 0.09879(15) 0.0436(2) 0.0276(7) Uani 1 1 d . . . . .
H12A H 0.5301 0.0760 0.0816 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.5207 0.0962 -0.0146 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.4780 0.0799 0.0464 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.39281(11) 0.53069(16) 0.5634(2) 0.0302(8) Uani 1 1 d . . . . .
H32A H 0.3785 0.5118 0.5130 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.4240 0.5132 0.5714 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.3950 0.5764 0.5559 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.08384(11) 0.47737(16) 0.3600(2) 0.0260(7) Uani 1 1 d . . . . .
H24A H 0.0774 0.4536 0.3080 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.0720 0.5204 0.3540 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.0685 0.4568 0.4080 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.48335(15) 0.45240(14) 0.2921(2) 0.0341(9) Uani 1 1 d . . . . .
H7A H 0.5177 0.4517 0.2967 0.041 Uiso 1 1 calc R . . . .
H7B H 0.4706 0.4605 0.3493 0.041 Uiso 1 1 calc R . . . .
C8 C 0.46895(13) 0.50558(15) 0.2332(2) 0.0350(9) Uani 1 1 d . . . . .
H8A H 0.4819 0.5454 0.2540 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.4349 0.5085 0.2317 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.4807 0.4972 0.1761 0.052 Uiso 1 1 calc GR . . . .


_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 I1 2.5975(2) . ?
Pt1 I3 2.5897(2) . ?
Pt1 I3 2.5935(2) 2 ?
Pt1 I2 2.5977(2) . ?
Pt2 I6 2.6013(2) 2_565 ?
Pt2 I6 2.6000(2) . ?
Pt2 I4 2.5989(2) . ?
Pt2 I5 2.5934(2) . ?
I6 Pt2 2.6013(2) 2_565 ?
I3 Pt1 2.5936(2) 2 ?
P2 C25 1.791(3) . ?
P2 C21 1.798(3) . ?
P2 C29 1.799(3) . ?
P2 C17 1.797(3) . ?
P1 C13 1.796(3) . ?
P1 C1 1.794(3) . ?
P1 C9 1.803(3) . ?
P1 C5 1.802(3) . ?
C2 C3 1.523(4) . ?
C2 C1 1.531(4) . ?
C26 C27 1.530(4) . ?
C26 C25 1.537(4) . ?
C28 C27 1.516(4) . ?
C3 C4 1.515(4) . ?
C13 C14 1.537(4) . ?
C9 C10 1.528(4) . ?
C5 C6 1.530(4) . ?
C30 C29 1.530(4) . ?
C30 C31 1.534(4) . ?
C21 C22 1.534(4) . ?
C14 C15 1.529(4) . ?
C10 C11 1.525(4) . ?
C18 C19 1.524(4) . ?
C18 C17 1.537(4) . ?
C11 C12 1.526(4) . ?
C23 C22 1.524(4) . ?
C23 C24 1.519(4) . ?
C19 C20 1.522(5) . ?
C31 C32 1.515(4) . ?
C16 C15 1.509(5) . ?
C6 C7 1.504(4) . ?
C7 C8 1.521(5) . ?

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
I1 Pt1 I2 93.428(7) . . ?
I3 Pt1 I1 173.963(7) . . ?
I3 Pt1 I1 91.717(7) 2 . ?
I3 Pt1 I3 84.401(7) . 2 ?
I3 Pt1 I2 90.699(7) . . ?
I3 Pt1 I2 174.087(8) 2 . ?
I6 Pt2 I6 84.451(7) . 2_565 ?
I4 Pt2 I6 91.449(7) . 2_565 ?
I4 Pt2 I6 175.899(7) . . ?
I5 Pt2 I6 91.050(7) . . ?
I5 Pt2 I6 175.441(7) . 2_565 ?
I5 Pt2 I4 93.049(7) . . ?
Pt2 I6 Pt2 95.524(7) . 2_565 ?
Pt1 I3 Pt1 94.262(7) . 2 ?
C25 P2 C21 111.98(13) . . ?
C25 P2 C29 108.45(13) . . ?
C25 P2 C17 109.34(13) . . ?
C21 P2 C29 105.47(13) . . ?
C17 P2 C21 110.99(13) . . ?
C17 P2 C29 110.53(13) . . ?
C13 P1 C9 110.52(13) . . ?
C13 P1 C5 109.35(13) . . ?
C1 P1 C13 110.33(13) . . ?
C1 P1 C9 111.35(14) . . ?
C1 P1 C5 107.58(13) . . ?
C5 P1 C9 107.60(13) . . ?
C3 C2 C1 110.9(2) . . ?
C27 C26 C25 111.2(2) . . ?
C28 C27 C26 112.1(2) . . ?
C4 C3 C2 112.3(2) . . ?
C14 C13 P1 113.3(2) . . ?
C2 C1 P1 117.2(2) . . ?
C10 C9 P1 116.0(2) . . ?
C26 C25 P2 115.8(2) . . ?
C6 C5 P1 113.3(2) . . ?
C29 C30 C31 112.2(2) . . ?
C22 C21 P2 118.8(2) . . ?
C15 C14 C13 112.4(2) . . ?
C30 C29 P2 115.2(2) . . ?
C11 C10 C9 110.8(2) . . ?
C19 C18 C17 112.5(2) . . ?
C10 C11 C12 111.7(2) . . ?
C24 C23 C22 113.2(3) . . ?
C20 C19 C18 114.0(3) . . ?
C32 C31 C30 113.5(3) . . ?
C23 C22 C21 109.7(2) . . ?
C18 C17 P2 113.5(2) . . ?
C16 C15 C14 114.0(3) . . ?
C7 C6 C5 113.0(3) . . ?
C6 C7 C8 112.3(3) . . ?

_olex2_date_sample_data_collection 2018-06-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.542
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_eaa122_clear
_database_code_depnum_ccdc_archive 'CCDC 1945444'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pt2, 2(C6 F3 I3), 2(C8 H20 N)'
_chemical_formula_sum            'C28 H40 F6 I12 N2 Pt2'
_chemical_formula_weight         2431.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56  F12  I24  N4  Pt4  '
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0752(3)
_cell_length_b                   14.0688(3)
_cell_length_c                   20.5122(4)
_cell_angle_alpha                103.355(2)
_cell_angle_beta                 95.542(2)
_cell_angle_gamma                97.711(2)
_cell_volume                     2502.88(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6240
_cell_measurement_theta_min      2.8570
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    13.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 10 -5 0.0779
10 10 -5 0.0712
-1 -19 6 0.1324
-2 2 -27 0.0348
2 -2 28 0.0397
11 -12 -2 0.0911
-11 -6 5 0.0838
5 17 -4 0.0769
3 18 -4 0.0870
-10 -9 5 0.0875
12 -9 -3 0.0779
2 -2 28 0.0380
-12 6 6 0.1313
2 -2 28 0.0380

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.2211 9.6621 -5.2160 -0.1282 -0.0521 0.9904
10.1539 9.8072 -5.1588 -0.1356 -0.0573 0.9891
-0.9991 -18.9888 6.1213 0.7887 0.2111 -0.5430
-1.9692 1.9092 -26.9398 -0.3582 0.9009 -0.1216
1.9682 -1.9056 27.9366 0.3662 -0.9358 0.1225
11.0267 -11.9577 -2.3805 0.7938 0.3288 0.5117
-11.4771 -6.2925 5.1480 -0.0463 -0.0182 -0.9988
4.5318 17.2771 -4.1407 -0.5974 -0.2486 0.7624
3.4895 18.0085 -3.8965 -0.6562 -0.2715 0.7041
-10.4838 -9.0579 5.2275 0.0960 0.0388 -0.9946
11.9344 -9.2486 -3.1374 0.7051 0.2932 0.6456
1.9682 -1.9056 27.9366 0.3662 -0.9358 0.1225
-11.9948 6.0690 5.8624 -0.5559 -0.3173 -0.7272
1.9682 -1.9056 27.9366 0.3662 -0.9358 0.1225

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  16.00   0.50   10.87    --  -22.27 -99.00 -90.00   54
  2  ω    -24.00  16.00   0.50   10.87    --  -22.27 -99.00-150.00   80
  3  ω     70.00  99.00   0.50   10.87    --   23.36 178.00-150.00   58
  4  ω     50.00  94.00   0.50   10.87    --   23.36 178.00 -90.00   88
  5  ω      9.00  90.00   0.50   10.87    --   23.36  57.00 120.00  162
  6  ω    -47.00  57.00   0.50   10.87    --   23.36 -19.00 -60.00  208
  7  ω    -43.00  45.00   0.50   10.87    --   23.36 -57.00-120.00  176
  8  ω     10.00  52.00   0.50   10.87    --   23.36 -77.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299044000
_diffrn_orient_matrix_UB_12      -0.0404484000
_diffrn_orient_matrix_UB_13      0.0082432000
_diffrn_orient_matrix_UB_21      -0.0018581000
_diffrn_orient_matrix_UB_22      -0.0222635000
_diffrn_orient_matrix_UB_23      -0.0348839000
_diffrn_orient_matrix_UB_31      0.0737146000
_diffrn_orient_matrix_UB_32      0.0250071000
_diffrn_orient_matrix_UB_33      0.0008976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10425
_reflns_number_total             11490
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.000147(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15A(0.021) H15B(0.021) H11A(0.025) H11B(0.025) H14A(0.034)
 H14B(0.034) H14C(0.034) H1A(0.021) H1B(0.021) H13A(0.02) H13B(0.02) H7A(0.026)
 H7B(0.026) H5A(0.022) H5B(0.022) H4A(0.04) H4B(0.04) H4C(0.04) H3A(0.023)
 H3B(0.023) H12A(0.046) H12B(0.046) H12C(0.046) H2A(0.037) H2B(0.037)
 H2C(0.037) H16A(0.03) H16B(0.03) H16C(0.03) H9A(0.023) H9B(0.023) H6A(0.04)
 H6B(0.04) H6C(0.04) H8A(0.043) H8B(0.043) H8C(0.043) H10A(0.037) H10B(0.037)
 H10C(0.037)
 Fixed X: H15A(-0.0094) H15B(0.0492) H11A(0.1027) H11B(0.0537) H14A(0.1539)
 H14B(0.0614) H14C(0.0474) H1A(0.1517) H1B(0.194) H13A(0.3192) H13B(0.2957)
 H7A(0.3278) H7B(0.3945) H5A(0.0287) H5B(0.0855) H4A(0.4559) H4B(0.3653)
 H4C(0.2771) H3A(0.4791) H3B(0.3935) H12A(0.1964) H12B(0.3014) H12C(0.3254)
 H2A(0.4495) H2B(0.398) H2C(0.3418) H16A(0.1554) H16B(0.0317) H16C(0.1998)
 H9A(0.4184) H9B(0.3826) H6A(0.0105) H6B(0.1272) H6C(0.187) H8A(0.097)
 H8B(0.1584) H8C(0.2274) H10A(0.277) H10B(0.4174) H10C(0.2524)
 Fixed Y: H15A(0.7031) H15B(0.8002) H11A(0.8888) H11B(0.7945) H14A(0.5548)
 H14B(0.6445) H14C(0.5802) H1A(0.84) H1B(0.8903) H13A(0.7001) H13B(0.6418)
 H7A(0.6273) H7B(0.7236) H5A(0.7039) H5B(0.7484) H4A(0.8417) H4B(0.9042)
 H4C(0.815) H3A(0.7918) H3B(0.7026) H12A(0.9098) H12B(0.829) H12C(0.9318)
 H2A(0.9245) H2B(0.8822) H2C(0.9798) H16A(0.6175) H16B(0.6549) H16C(0.714)
 H9A(0.8439) H9B(0.7777) H6A(0.5776) H6B(0.5587) H6C(0.6033) H8A(0.6192)
 H8B(0.7186) H8C(0.62) H10A(0.9609) H10B(0.9484) H10C(0.8959)
 Fixed Z: H15A(0.333) H15B(0.3926) H11A(0.3148) H11B(0.2523) H14A(0.2054)
 H14B(0.208) H14C(0.2628) H1A(1.0592) H1B(0.9998) H13A(0.2529) H13B(0.3103)
 H7A(1.007) H7B(1.066) H5A(0.9742) H5B(0.9144) H4A(0.8793) H4B(0.9325)
 H4C(0.8724) H3A(0.9798) H3B(0.9194) H12A(0.2124) H12B(0.2193) H12C(0.2754)
 H2A(1.0501) H2B(1.1118) H2C(1.098) H16A(0.3865) H16B(0.4325) H16C(0.4479)
 H9A(0.3449) H9B(0.3968) H6A(0.8752) H6B(0.9327) H6C(0.8733) H8A(1.0487)
 H8B(1.1062) H8C(1.1073) H10A(0.4015) H10B(0.4506) H10C(0.4553)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pt2 Pt 0.30078(2) 0.22718(2) 0.72481(2) 0.01102(5) Uani 1 1 d . . . . .
Pt1 Pt 0.26922(2) 0.24744(2) 0.91161(2) 0.01246(5) Uani 1 1 d . . . . .
I5 I 0.35496(4) 0.35348(2) 0.65179(2) 0.01414(8) Uani 1 1 d . . . . .
I6 I 0.22844(4) 0.08048(2) 0.61804(2) 0.01424(8) Uani 1 1 d . . . . .
I2 I 0.19282(4) 0.11903(3) 0.98113(2) 0.01512(8) Uani 1 1 d . . . . .
I3 I 0.35329(4) 0.36521(3) 0.83635(2) 0.01726(8) Uani 1 1 d . . . . .
I3S I -0.10113(4) 0.84539(3) 0.53107(2) 0.01579(8) Uani 1 1 d . . . . .
I4 I 0.25026(4) 0.10734(3) 0.80230(2) 0.01651(8) Uani 1 1 d . . . . .
I1S I 0.18360(4) 0.56405(3) 0.66964(2) 0.01496(8) Uani 1 1 d . . . . .
I6S I 0.40847(4) 0.87639(3) 0.63270(2) 0.01742(8) Uani 1 1 d . . . . .
I4S I 0.72499(4) 0.53418(3) 0.51767(2) 0.01829(9) Uani 1 1 d . . . . .
I1 I 0.29214(4) 0.39866(3) 1.01492(2) 0.01633(8) Uani 1 1 d . . . . .
I5S I 0.64242(4) 0.63318(3) 0.81453(2) 0.01921(9) Uani 1 1 d . . . . .
I2S I -0.08296(5) 0.89481(3) 0.83346(2) 0.02223(9) Uani 1 1 d . . . . .
F6S F 0.5386(4) 0.7118(2) 0.52948(17) 0.0205(7) Uani 1 1 d . . . . .
F2S F -0.1445(4) 0.9274(2) 0.68449(17) 0.0196(7) Uani 1 1 d . . . . .
F4S F 0.7411(3) 0.5321(2) 0.67304(17) 0.0183(7) Uani 1 1 d . . . . .
F3S F 0.0841(3) 0.6777(2) 0.55905(17) 0.0191(7) Uani 1 1 d . . . . .
F5S F 0.4911(4) 0.7945(2) 0.75979(18) 0.0255(8) Uani 1 1 d . . . . .
F1S F 0.0671(4) 0.7054(2) 0.78982(17) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.2020(5) 0.7698(3) 0.3264(2) 0.0137(10) Uani 1 1 d . . . . .
C3S C -0.0351(6) 0.8208(4) 0.7401(3) 0.0137(11) Uani 1 1 d . . . . .
C7S C 0.6422(6) 0.6195(4) 0.5987(3) 0.0135(11) Uani 1 1 d . . . . .
C5S C -0.0337(6) 0.8032(4) 0.6197(3) 0.0146(11) Uani 1 1 d . . . . .
N1 N 0.2562(5) 0.7539(3) 0.9896(2) 0.0123(9) Uani 1 1 d . . . . .
C12S C 0.5660(6) 0.6965(4) 0.5915(3) 0.0163(12) Uani 1 1 d . . . . .
C9S C 0.6139(6) 0.6620(4) 0.7189(3) 0.0145(12) Uani 1 1 d . . . . .
C1S C 0.0761(6) 0.6877(4) 0.6738(3) 0.0134(11) Uani 1 1 d . . . . .
C4S C -0.0702(6) 0.8508(4) 0.6812(3) 0.0128(11) Uani 1 1 d . . . . .
C11S C 0.5153(6) 0.7577(4) 0.6446(3) 0.0139(11) Uani 1 1 d . . . . .
C8S C 0.6656(6) 0.6048(4) 0.6636(3) 0.0147(12) Uani 1 1 d . . . . .
C2S C 0.0364(6) 0.7386(4) 0.7340(3) 0.0142(11) Uani 1 1 d . . . . .
C10S C 0.5412(6) 0.7374(4) 0.7073(3) 0.0164(12) Uani 1 1 d . . . . .
C15 C 0.0790(6) 0.7396(4) 0.3655(3) 0.0177(12) Uani 1 1 d . . . . .
H15A H -0.0094 0.7031 0.3330 0.021 Uiso 1 1 calc R . . . .
H15B H 0.0492 0.8002 0.3926 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1404(6) 0.8346(4) 0.2844(3) 0.0210(13) Uani 1 1 d . . . . .
H11A H 0.1027 0.8888 0.3148 0.025 Uiso 1 1 calc R . . . .
H11B H 0.0537 0.7945 0.2523 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1156(6) 0.6083(4) 0.2353(3) 0.0229(14) Uani 1 1 d . . . . .
H14A H 0.1539 0.5548 0.2054 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.0614 0.6445 0.2080 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.0474 0.5802 0.2628 0.034 Uiso 1 1 calc GR . . . .
C6S C 0.0411(6) 0.7234(4) 0.6176(3) 0.0149(12) Uani 1 1 d . . . . .
C1 C 0.2315(6) 0.8521(4) 1.0310(3) 0.0171(12) Uani 1 1 d . . . . .
H1A H 0.1517 0.8400 1.0592 0.021 Uiso 1 1 calc R . . . .
H1B H 0.1940 0.8903 0.9998 0.021 Uiso 1 1 calc R . . . .
C13 C 0.2455(6) 0.6784(4) 0.2812(3) 0.0164(12) Uani 1 1 d . . . . .
H13A H 0.3192 0.7001 0.2529 0.020 Uiso 1 1 calc R . . . .
H13B H 0.2957 0.6418 0.3103 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3024(6) 0.6883(4) 1.0355(3) 0.0213(13) Uani 1 1 d . . . . .
H7A H 0.3278 0.6273 1.0070 0.026 Uiso 1 1 calc R . . . .
H7B H 0.3945 0.7236 1.0660 0.026 Uiso 1 1 calc R . . . .
C5 C 0.1094(6) 0.7060(4) 0.9451(3) 0.0179(12) Uani 1 1 d . . . . .
H5A H 0.0287 0.7039 0.9742 0.022 Uiso 1 1 calc R . . . .
H5B H 0.0855 0.7484 0.9144 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3694(7) 0.8383(4) 0.9044(3) 0.0264(15) Uani 1 1 d . . . . .
H4A H 0.4559 0.8417 0.8793 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.3653 0.9042 0.9325 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.2771 0.8150 0.8724 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.3847(6) 0.7679(4) 0.9483(3) 0.0192(13) Uani 1 1 d . . . . .
H3A H 0.4791 0.7918 0.9798 0.023 Uiso 1 1 calc R . . . .
H3B H 0.3935 0.7026 0.9194 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2508(8) 0.8804(4) 0.2443(4) 0.0307(16) Uani 1 1 d . . . . .
H12A H 0.1964 0.9098 0.2124 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.3014 0.8290 0.2193 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.3254 0.9318 0.2754 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.3671(6) 0.9152(4) 1.0767(3) 0.0245(14) Uani 1 1 d . . . . .
H2A H 0.4495 0.9245 1.0501 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.3980 0.8822 1.1118 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.3418 0.9798 1.0980 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.1201(7) 0.6759(4) 0.4122(3) 0.0202(13) Uani 1 1 d . . . . .
H16A H 0.1554 0.6175 0.3865 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.0317 0.6549 0.4325 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.1998 0.7140 0.4479 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.3423(6) 0.8240(4) 0.3727(3) 0.0193(13) Uani 1 1 d . . . . .
H9A H 0.4184 0.8439 0.3449 0.023 Uiso 1 1 calc R . . . .
H9B H 0.3826 0.7777 0.3968 0.023 Uiso 1 1 calc R . . . .
C6 C 0.1084(7) 0.6023(4) 0.9028(3) 0.0265(14) Uani 1 1 d . . . . .
H6A H 0.0105 0.5776 0.8752 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.1272 0.5587 0.9327 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.1870 0.6033 0.8733 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.1861(7) 0.6590(5) 1.0782(3) 0.0286(15) Uani 1 1 d . . . . .
H8A H 0.0970 0.6192 1.0487 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.1584 0.7186 1.1062 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.2274 0.6200 1.1073 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.3203(7) 0.9154(4) 0.4246(3) 0.0249(14) Uani 1 1 d . . . . .
H10A H 0.2770 0.9609 0.4015 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.4174 0.9484 0.4506 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.2524 0.8959 0.4553 0.037 Uiso 1 1 calc GR . . . .


_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
Pt2 I5 2.6038(4) . ?
Pt2 I6 2.5995(4) . ?
Pt2 I3 2.5925(4) . ?
Pt2 I4 2.5982(4) . ?
Pt1 I2 2.6119(4) . ?
Pt1 I3 2.6039(4) . ?
Pt1 I4 2.5952(4) . ?
Pt1 I1 2.6027(4) . ?
I3S C5S 2.101(6) . ?
I1S C1S 2.094(5) . ?
I6S C11S 2.089(5) . ?
I4S C7S 2.081(6) . ?
I5S C9S 2.091(6) . ?
I2S C3S 2.074(5) . ?
F6S C12S 1.345(7) . ?
F2S C4S 1.339(6) . ?
F4S C8S 1.345(6) . ?
F3S C6S 1.345(6) . ?
F5S C10S 1.343(6) . ?
F1S C2S 1.352(6) . ?
N2 C15 1.508(6) . ?
N2 C11 1.514(7) . ?
N2 C13 1.525(7) . ?
N2 C9 1.509(7) . ?
C3S C4S 1.391(8) . ?
C3S C2S 1.387(8) . ?
C7S C12S 1.389(8) . ?
C7S C8S 1.394(8) . ?
C5S C4S 1.379(8) . ?
C5S C6S 1.382(8) . ?
N1 C1 1.502(7) . ?
N1 C7 1.531(7) . ?
N1 C5 1.518(7) . ?
N1 C3 1.524(6) . ?
C12S C11S 1.381(8) . ?
C9S C8S 1.392(8) . ?
C9S C10S 1.376(8) . ?
C1S C2S 1.383(7) . ?
C1S C6S 1.387(8) . ?
C11S C10S 1.386(8) . ?
C15 C16 1.508(8) . ?
C11 C12 1.524(7) . ?
C14 C13 1.515(7) . ?
C1 C2 1.511(8) . ?
C7 C8 1.509(8) . ?
C5 C6 1.514(8) . ?
C4 C3 1.496(8) . ?
C9 C10 1.518(8) . ?

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
I6 Pt2 I5 91.894(13) . . ?
I3 Pt2 I5 92.468(13) . . ?
I3 Pt2 I6 174.597(13) . . ?
I3 Pt2 I4 85.082(13) . . ?
I4 Pt2 I5 177.539(14) . . ?
I4 Pt2 I6 90.566(13) . . ?
I3 Pt1 I2 175.757(14) . . ?
I4 Pt1 I2 91.314(13) . . ?
I4 Pt1 I3 84.911(13) . . ?
I4 Pt1 I1 175.112(14) . . ?
I1 Pt1 I2 93.548(13) . . ?
I1 Pt1 I3 90.248(13) . . ?
Pt2 I3 Pt1 94.559(13) . . ?
Pt1 I4 Pt2 94.631(13) . . ?
C15 N2 C11 106.7(4) . . ?
C15 N2 C13 110.1(4) . . ?
C15 N2 C9 111.6(4) . . ?
C11 N2 C13 110.8(5) . . ?
C9 N2 C11 111.2(4) . . ?
C9 N2 C13 106.6(4) . . ?
C4S C3S I2S 122.6(4) . . ?
C2S C3S I2S 120.7(4) . . ?
C2S C3S C4S 116.7(5) . . ?
C12S C7S I4S 121.8(4) . . ?
C12S C7S C8S 116.5(5) . . ?
C8S C7S I4S 121.6(4) . . ?
C4S C5S I3S 120.9(4) . . ?
C4S C5S C6S 117.9(5) . . ?
C6S C5S I3S 121.0(4) . . ?
C1 N1 C7 110.6(4) . . ?
C1 N1 C5 107.0(4) . . ?
C1 N1 C3 110.5(4) . . ?
C5 N1 C7 110.5(4) . . ?
C5 N1 C3 112.0(4) . . ?
C3 N1 C7 106.2(4) . . ?
F6S C12S C7S 118.3(5) . . ?
F6S C12S C11S 118.1(5) . . ?
C11S C12S C7S 123.6(6) . . ?
C8S C9S I5S 121.7(4) . . ?
C10S C9S I5S 121.7(4) . . ?
C10S C9S C8S 116.6(5) . . ?
C2S C1S I1S 120.9(4) . . ?
C2S C1S C6S 116.3(5) . . ?
C6S C1S I1S 122.8(4) . . ?
F2S C4S C3S 118.6(5) . . ?
F2S C4S C5S 119.1(5) . . ?
C5S C4S C3S 122.3(5) . . ?
C12S C11S I6S 122.6(4) . . ?
C12S C11S C10S 116.4(5) . . ?
C10S C11S I6S 121.0(4) . . ?
F4S C8S C7S 118.5(5) . . ?
F4S C8S C9S 118.6(5) . . ?
C9S C8S C7S 122.9(5) . . ?
F1S C2S C3S 118.1(5) . . ?
F1S C2S C1S 118.1(5) . . ?
C1S C2S C3S 123.8(5) . . ?
F5S C10S C9S 118.2(5) . . ?
F5S C10S C11S 117.9(5) . . ?
C9S C10S C11S 124.0(5) . . ?
N2 C15 C16 114.8(5) . . ?
N2 C11 C12 115.7(5) . . ?
F3S C6S C5S 119.7(5) . . ?
F3S C6S C1S 117.4(5) . . ?
C5S C6S C1S 122.9(5) . . ?
N1 C1 C2 115.9(5) . . ?
C14 C13 N2 114.7(4) . . ?
C8 C7 N1 115.4(5) . . ?
C6 C5 N1 115.0(5) . . ?
C4 C3 N1 115.2(5) . . ?
N2 C9 C10 114.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.578
_oxdiff_exptl_absorpt_empirical_full_min 0.555
####################################################################### 
# 
# 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_eaa029
_database_code_depnum_ccdc_archive 'CCDC 1945401'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pt, C25 H22 P'
_chemical_formula_sum            'C25 H22 I3 P Pt'
_chemical_formula_weight         929.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P2 Pt2 I6 C20 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6718(3)
_cell_length_b                   10.0466(3)
_cell_length_c                   14.9176(3)
_cell_angle_alpha                78.523(2)
_cell_angle_beta                 82.570(2)
_cell_angle_gamma                65.606(3)
_cell_volume                     1291.92(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.5720
_cell_measurement_theta_min      2.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    38.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.955
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  34.00   0.50    0.20    --   41.35 -81.00 -67.00  100
  2  ω     40.00  65.00   0.50    0.20    --   41.35 -81.00 -67.00   50
  3  ω     43.00  88.00   0.50    1.00    --  101.00 -81.00 -67.00   90
  4  ω     91.00 126.00   0.50    1.00    --  101.00 -81.00 -67.00   70
  5  ω    -52.00 -25.00   0.50    0.20    --  -41.35  81.00  55.00   54
  6  ω    -17.00  17.00   0.50    0.20    --  -41.35  81.00  55.00   68
  7  ω    -53.00 -28.00   0.50    0.20    --  -41.35 -54.00-120.00   50
  8  ω    -58.00  10.00   0.50    0.20    --  -41.35  54.00-180.00  136
  9  ω    -55.00  21.00   0.50    0.20    --  -41.35  43.00 120.00  152
 10  ω    -56.00   9.00   0.50    0.20    --  -41.35  65.00  30.00  130
 11  ω    -89.00 -62.00   0.50    0.20    --  -41.35 -54.00-120.00   54
 12  ω    -91.00 -33.00   0.50    0.20    --  -41.35 -32.00-120.00  116
 13  ω     40.00  66.00   0.50    0.20    --   41.35-138.00-180.00   52
 14  ω     47.00  95.00   0.50    0.20    --   41.35  32.00-120.00   96
 15  ω     86.00 111.00   0.50    0.20    --   41.35  21.00-150.00   50
 16  ω     33.00 102.00   0.50    0.20    --   41.35  43.00 150.00  138
 17  ω     45.00  70.00   0.50    0.20    --   41.35 -89.00   0.00   50
 18  ω     15.00  63.00   0.50    0.20    --   41.35 -77.00-180.00   96
 19  ω     40.00  85.00   0.50    0.20    --   41.35-138.00 -60.00   90
 20  ω     67.00 104.00   0.50    0.20    --   41.35  54.00   0.00   74
 21  ω    -19.00   6.00   0.50    0.20    --   41.35 -77.00-180.00   50
 22  ω     42.00  67.00   0.50    0.20    --   41.35  21.00-150.00   50
 23  ω     20.00  46.00   0.50    0.20    --   41.35-138.00-120.00   52
 24  ω    -25.00  10.00   0.50    0.20    --   41.35 -89.00   0.00   70
 25  ω     35.00  62.00   0.50    0.20    --   41.35  54.00   0.00   54
 26  ω     68.00  96.00   0.50    0.20    --   41.35-138.00-120.00   56
 27  ω     96.00 134.00   0.50    1.00    --  101.00  77.00  30.00   76
 28  ω     86.00 123.00   0.50    1.00    --  101.00-133.00 -60.00   74
 29  ω     85.00 133.00   0.50    1.00    --  101.00  77.00  90.00   96
 30  ω     40.00  66.00   0.50    1.00    --  101.00-133.00 -60.00   52
 31  ω     38.00 104.00   0.50    1.00    --  101.00-133.00 120.00  132
 32  ω     45.00  71.00   0.50    1.00    --  101.00-111.00-150.00   52
 33  ω    103.00 143.00   0.50    1.00    --  101.00  33.00  30.00   80
 34  ω     86.00 111.00   0.50    1.00    --  101.00  59.00-120.00   50
 35  ω     35.00 108.00   0.50    1.00    --  101.00-111.00 -60.00  146
 36  ω     41.00 107.00   0.50    1.00    --  101.00 -33.00 120.00  132
 37  ω     92.00 149.00   0.50    1.00    --  101.00  25.00 -30.00  114
 38  ω     39.00 113.00   0.50    1.00    --  101.00 -42.00  60.00  148
 39  ω     84.00 109.00   0.50    1.00    --  101.00 -33.00 -30.00   50
 40  ω     53.00  79.00   0.50    1.00    --  101.00 -33.00 -30.00   52
 41  ω    111.00 149.00   0.50    1.00    --  101.00  33.00-150.00   76
 42  ω     40.00 123.00   0.50    1.00    --  101.00 -87.00 120.00  166
 43  ω     92.00 152.00   0.50    1.00    --  101.00  25.00 -90.00  120
 44  ω     45.00 109.00   0.50    1.00    --  101.00 -59.00 -60.00  128
 45  ω     56.00 114.00   0.50    1.00    --  101.00 -59.00 150.00  116
 46  ω     41.00 124.00   0.50    1.00    --  101.00-133.00 150.00  166
 47  ω     69.00 110.00   0.50    1.00    --  101.00-133.00-150.00   82
 48  ω    101.00 131.00   0.50    1.00    --  101.00  17.00 150.00   60
 49  ω    122.00 151.00   0.50    1.00    --  101.00  33.00-180.00   58
 50  ω     81.00 108.00   0.50    1.00    --  101.00-111.00   0.00   54
 51  ω     40.00  78.00   0.50    1.00    --  101.00 -42.00-120.00   76
 52  ω     39.00 106.00   0.50    1.00    --  101.00 -33.00 -90.00  134
 53  ω     94.00 157.00   0.50    1.00    --  101.00  50.00 150.00  126
 54  ω     80.00 150.00   0.50    1.00    --  101.00  81.00  55.00  140
 55  ω     37.00  62.00   0.50    0.20    --   41.35  77.00  30.00   50
 56  ω    -30.00  -5.00   0.50    0.20    --    8.00 108.00  56.83   50
 57  ω    -25.00   0.00   0.50    0.20    --   16.00 114.00 -92.53   50
 58  ω    -40.00 -15.00   0.50    0.20    --   24.00 150.00  79.67   50
 59  ω     -3.00  22.00   0.50    0.20    --   28.00  96.00 -65.58   50
 60  ω     -3.00  22.00   0.50    0.20    --   28.00  96.00-175.77   50
 61  ω     -4.00  21.00   0.50    0.20    --   28.00  97.00 137.94   50
 62  ω      2.00  27.00   0.50    0.20    --   32.00  91.00  46.36   50
 63  ω      9.00  34.00   0.50    0.20    --   36.00  84.00  96.93   50
 64  ω      9.00  34.00   0.50    0.20    --   36.00  85.00 150.00   50
 65  ω     14.00  39.00   0.50    0.20    --   40.00  82.00  14.72   50
 66  ω     20.00  46.00   0.50    0.20    --   41.35  77.00-180.00   52
 67  ω     19.00  28.00   0.50    0.20    --   41.35  77.00-150.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401282000
_diffrn_orient_matrix_UB_12      -0.0630620000
_diffrn_orient_matrix_UB_13      -0.0904278000
_diffrn_orient_matrix_UB_21      0.1693007000
_diffrn_orient_matrix_UB_22      -0.0371423000
_diffrn_orient_matrix_UB_23      0.0093240000
_diffrn_orient_matrix_UB_31      0.0200451000
_diffrn_orient_matrix_UB_32      -0.1541071000
_diffrn_orient_matrix_UB_33      0.0535869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             4887
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H21(0.03) H8(0.03) H6(0.024) H3(0.03) H17(0.033) H14(0.028)
 H9(0.033) H4(0.03) H2(0.026) H25(0.029) H18(0.026) H5(0.029) H24(0.034)
 H12(0.031) H15(0.038) H22(0.035) H16(0.034) H10(0.035) H23(0.033) H19A(0.025)
 H19B(0.025) H11(0.036)
 Fixed X: H21(0.0042) H8(0.1138) H6(0.3617) H3(0.8436) H17(0.4239) H14(0.322)
 H9(0.1051) H4(0.7953) H2(0.6454) H25(0.2445) H18(0.4092) H5(0.5569)
 H24(0.2207) H12(0.5343) H15(0.3335) H22(-0.0223) H16(0.3811) H10(0.3084)
 H23(0.0921) H19A(0.1412) H19B(0.068) H11(0.5244)
 Fixed Y: H21(0.6168) H8(0.6614) H6(0.8371) H3(0.4997) H17(0.3131) H14(0.2733)
 H9(0.5821) H4(0.7488) H2(0.4213) H25(0.869) H18(0.4989) H5(0.9155) H24(0.9034)
 H12(0.3416) H15(0.0887) H22(0.6521) H16(0.1095) H10(0.3836) H23(0.7887)
 H19A(0.7983) H19B(0.6821) H11(0.264)
 Fixed Z: H21(0.4226) H8(0.1122) H6(0.1946) H3(0.2809) H17(0.5612) H14(0.2735)
 H9(-0.0225) H4(0.2334) H2(0.2913) H25(0.3576) H18(0.4383) H5(0.1898)
 H24(0.5082) H12(0.1495) H15(0.3978) H22(0.5727) H16(0.5417) H10(-0.0692)
 H23(0.6176) H19A(0.2344) H19B(0.2644) H11(0.0147)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.02913(2) 1.06366(2) 0.11673(2) 0.01572(7) Uani 1 1 d . . . . .
I3 I 0.16107(3) 1.04237(3) -0.02518(2) 0.01891(8) Uani 1 1 d . . . . .
I1 I -0.22279(3) 1.07055(3) 0.25653(2) 0.01980(8) Uani 1 1 d . . . . .
I2 I 0.11208(3) 1.17903(3) 0.19343(2) 0.02155(8) Uani 1 1 d . . . . .
P1 P 0.33102(12) 0.56048(12) 0.25199(8) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.4831(5) 0.6212(5) 0.2471(3) 0.0186(9) Uani 1 1 d . . . . .
C21 C 0.0484(5) 0.6738(5) 0.4397(4) 0.0251(10) Uani 1 1 d . . . . .
H21 H 0.0042 0.6168 0.4226 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1953(6) 0.5809(5) 0.0930(3) 0.0247(10) Uani 1 1 d . . . . .
H8 H 0.1138 0.6614 0.1122 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4571(5) 0.7701(5) 0.2139(3) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.3617 0.8371 0.1946 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7465(6) 0.5673(5) 0.2653(3) 0.0252(10) Uani 1 1 d . . . . .
H3 H 0.8436 0.4997 0.2809 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3231(5) 0.5066(5) 0.1447(3) 0.0192(9) Uani 1 1 d . . . . .
C17 C 0.4022(6) 0.3056(5) 0.5039(4) 0.0272(11) Uani 1 1 d . . . . .
H17 H 0.4239 0.3131 0.5612 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3413(5) 0.2818(5) 0.3312(3) 0.0237(10) Uani 1 1 d . . . . .
H14 H 0.3220 0.2733 0.2735 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1903(6) 0.5339(6) 0.0123(4) 0.0277(11) Uani 1 1 d . . . . .
H9 H 0.1051 0.5821 -0.0225 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7176(6) 0.7163(5) 0.2358(3) 0.0249(10) Uani 1 1 d . . . . .
H4 H 0.7953 0.7488 0.2334 0.030 Uiso 1 1 calc R . . . .
C2 C 0.6275(5) 0.5205(5) 0.2712(3) 0.0213(9) Uani 1 1 d . . . . .
H2 H 0.6454 0.4213 0.2913 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3634(5) 0.4055(5) 0.3437(3) 0.0177(9) Uani 1 1 d . . . . .
C25 C 0.1922(6) 0.8241(5) 0.4009(3) 0.0239(10) Uani 1 1 d . . . . .
H25 H 0.2445 0.8690 0.3576 0.029 Uiso 1 1 calc R . . . .
C18 C 0.3941(5) 0.4165(5) 0.4301(3) 0.0220(10) Uani 1 1 d . . . . .
H18 H 0.4092 0.4989 0.4383 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5745(6) 0.8164(5) 0.2099(3) 0.0240(10) Uani 1 1 d . . . . .
H5 H 0.5569 0.9155 0.1898 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1782(6) 0.8450(5) 0.4912(4) 0.0283(11) Uani 1 1 d . . . . .
H24 H 0.2207 0.9034 0.5082 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4481(6) 0.3888(5) 0.1155(3) 0.0254(10) Uani 1 1 d . . . . .
H12 H 0.5343 0.3416 0.1495 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3485(6) 0.1712(6) 0.4058(4) 0.0313(12) Uani 1 1 d . . . . .
H15 H 0.3335 0.0887 0.3978 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0329(6) 0.6943(6) 0.5298(4) 0.0291(11) Uani 1 1 d . . . . .
H22 H -0.0223 0.6521 0.5727 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3778(6) 0.1831(6) 0.4921(4) 0.0285(11) Uani 1 1 d . . . . .
H16 H 0.3811 0.1095 0.5417 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3124(6) 0.4157(6) -0.0157(3) 0.0291(11) Uani 1 1 d . . . . .
H10 H 0.3084 0.3836 -0.0692 0.035 Uiso 1 1 calc R . . . .
C23 C 0.0996(6) 0.7776(6) 0.5565(3) 0.0273(10) Uani 1 1 d . . . . .
H23 H 0.0921 0.7887 0.6176 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1494(5) 0.7081(5) 0.2760(3) 0.0212(9) Uani 1 1 d . . . . .
H19A H 0.1412 0.7983 0.2344 0.025 Uiso 1 1 calc R . . . .
H19B H 0.0680 0.6821 0.2644 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1293(5) 0.7372(5) 0.3740(3) 0.0199(9) Uani 1 1 d . . . . .
C11 C 0.4422(6) 0.3430(6) 0.0349(4) 0.0303(11) Uani 1 1 d . . . . .
H11 H 0.5244 0.2640 0.0147 0.036 Uiso 1 1 calc R . . . .


_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 I3 2.5999(3) . ?
Pt1 I3 2.6041(3) 2_575 ?
Pt1 I1 2.6081(3) . ?
Pt1 I2 2.5995(3) . ?
I3 Pt1 2.6040(3) 2_575 ?
P1 C1 1.799(5) . ?
P1 C7 1.808(5) . ?
P1 C13 1.803(4) . ?
P1 C19 1.819(5) . ?
C1 C6 1.404(6) . ?
C1 C2 1.386(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(8) . ?
C21 C20 1.394(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(6) . ?
C8 C9 1.390(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(7) . ?
C3 C2 1.399(7) . ?
C7 C12 1.392(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(7) . ?
C17 C16 1.392(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.396(6) . ?
C14 C15 1.394(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C2 H2 0.9300 . ?
C13 C18 1.395(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(7) . ?
C25 C20 1.391(7) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.399(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(8) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.395(8) . ?
C23 H23 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(7) . ?
C11 H11 0.9300 . ?

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
I3 Pt1 I3 84.859(10) . 2_575 ?
I3 Pt1 I1 91.844(10) 2_575 . ?
I3 Pt1 I1 176.247(11) . . ?
I2 Pt1 I3 90.307(10) . . ?
I2 Pt1 I3 174.626(11) . 2_575 ?
I2 Pt1 I1 93.058(11) . . ?
Pt1 I3 Pt1 95.140(10) . 2_575 ?
C1 P1 C7 111.0(2) . . ?
C1 P1 C13 108.1(2) . . ?
C1 P1 C19 110.4(2) . . ?
C7 P1 C19 108.5(2) . . ?
C13 P1 C7 110.1(2) . . ?
C13 P1 C19 108.7(2) . . ?
C6 C1 P1 119.7(4) . . ?
C2 C1 P1 120.4(3) . . ?
C2 C1 C6 119.9(4) . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.5(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C8 C7 P1 120.8(4) . . ?
C8 C7 C12 121.0(4) . . ?
C12 C7 P1 118.2(3) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C14 C13 P1 120.1(4) . . ?
C18 C13 P1 119.6(3) . . ?
C18 C13 C14 119.9(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C20 121.1(4) . . ?
C20 C25 H25 119.5 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(5) . . ?
C11 C12 H12 120.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
P1 C19 H19A 109.0 . . ?
P1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P1 113.0(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C21 C20 C19 119.9(4) . . ?
C25 C20 C21 118.5(4) . . ?
C25 C20 C19 121.6(4) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.873
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_eaa053
_database_code_depnum_ccdc_archive 'CCDC 1945454'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pt2, C2 I4, 2(C16 H36 P)'
_chemical_formula_sum            'C34 H72 I10 P2 Pt2'
_chemical_formula_weight         2202.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68  H144  I20  P4  Pt4  '
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6311(3)
_cell_length_b                   11.7665(3)
_cell_length_c                   22.2710(5)
_cell_angle_alpha                84.641(2)
_cell_angle_beta                 87.252(2)
_cell_angle_gamma                89.297(2)
_cell_volume                     2770.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6150
_cell_measurement_theta_min      3.1170
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    10.695
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -16 0 0.1591
3 1 31 0.0550
2 16 3 0.1943
-3 -1 -31 0.0386
-2 -16 -4 0.1601
-3 -2 -31 0.0329
-15 -1 4 0.0193
15 0 -3 0.0194

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4433 -16.4258 0.4609 -0.0058 -0.1906 0.9816
3.4189 0.9196 30.8558 0.0248 0.9741 0.2246
1.8510 16.4855 3.2610 0.0088 0.3075 -0.9515
-3.3787 -0.5067 -30.8309 -0.0246 -0.9682 -0.2489
-1.9023 -16.4721 -3.9991 -0.0076 -0.3301 0.9439
-3.4848 -1.5889 -30.8529 -0.0254 -0.9825 -0.1847
-14.9910 -0.9620 4.0785 -1.0052 -0.0623 0.1470
14.9907 -0.0376 -3.0768 1.0045 0.0808 -0.0784

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47428
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.579
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   8.00   1.00   20.00    --  -22.40 -77.00 120.00   68
  2  ω    -65.00 -28.00   1.00   20.00    --  -22.40 102.00 -26.00   37
  3  ω     27.00  59.00   1.00   20.00    --   23.34 -99.00 -90.00   32
  4  ω     -9.00  18.00   1.00   20.00    --   23.34 -99.00 -90.00   27
  5  ω    -42.00  40.00   1.00   20.00    --   23.34 -57.00-150.00   82
  6  ω      2.00  93.00   1.00   20.00    --   23.34  77.00  60.00   91
  7  ω    -50.00  64.00   1.00   20.00    --   23.34 -19.00 -90.00  114
  8  ω    -99.00 -43.00   1.00   20.00    --  -22.40 178.00  60.00   56
  9  ω     -7.00  56.00   1.00   20.00    --   23.34  77.00 -30.00   63
 10  ω    -17.00  91.00   1.00   20.00    --   23.34  19.00  30.00  108
 11  ω      2.00  92.00   1.00   20.00    --   23.34  57.00-120.00   90
 12  ω    -25.00  65.00   1.00   20.00    --   23.34 -99.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0656986000
_diffrn_orient_matrix_UB_12      -0.0055955000
_diffrn_orient_matrix_UB_13      -0.0063099000
_diffrn_orient_matrix_UB_21      0.0115675000
_diffrn_orient_matrix_UB_22      0.0114303000
_diffrn_orient_matrix_UB_23      0.0299485000
_diffrn_orient_matrix_UB_31      -0.0034409000
_diffrn_orient_matrix_UB_32      -0.0591955000
_diffrn_orient_matrix_UB_33      0.0094233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11251
_reflns_number_total             12715
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+6.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.02) H5B(0.02) H3A(0.022) H3B(0.022) H25A(0.019) H25B(0.019)
 H27A(0.026) H27B(0.026) H2A(0.024) H2B(0.024) H17A(0.019) H17B(0.019)
 H29A(0.022) H29B(0.022) H6A(0.022) H6B(0.022) H21A(0.019) H21B(0.019)
 H26A(0.021) H26B(0.021) H22A(0.024) H22B(0.024) H7A(0.027) H7B(0.027)
 H30A(0.023) H30B(0.023) H1A(0.021) H1B(0.021) H18A(0.021) H18B(0.021)
 H9A(0.021) H9B(0.021) H13A(0.023) H13B(0.023) H31A(0.029) H31B(0.029)
 H4A(0.04) H4B(0.04) H4C(0.04) H19A(0.026) H19B(0.026) H11A(0.027) H11B(0.027)
 H8A(0.035) H8B(0.035) H8C(0.035) H32A(0.047) H32B(0.047) H32C(0.047)
 H23A(0.027) H23B(0.027) H12A(0.045) H12B(0.045) H12C(0.045) H24A(0.038)
 H24B(0.038) H24C(0.038) H10A(0.024) H10B(0.024) H16A(0.06) H16B(0.06)
 H16C(0.06) H20A(0.053) H20B(0.053) H20C(0.053) H14A(0.045) H14B(0.045)
 H28A(0.043) H28B(0.043) H28C(0.043) H15A(0.102) H15B(0.102)
 Fixed X: H5A(0.2114) H5B(0.3297) H3A(0.462) H3B(0.3927) H25A(0.7863)
 H25B(0.8913) H27A(0.6063) H27B(0.7303) H2A(0.5298) H2B(0.4483) H17A(0.6954)
 H17B(0.7878) H29A(1.0325) H29B(1.0289) H6A(0.1987) H6B(0.0806) H21A(0.9166)
 H21B(0.9849) H26A(0.7516) H26B(0.6476) H22A(1.0785) H22B(1.1534) H7A(0.2225)
 H7B(0.1042) H30A(0.8568) H30B(0.8486) H1A(0.2651) H1B(0.353) H18A(0.6178)
 H18B(0.7227) H9A(0.5) H9B(0.4489) H13A(0.0845) H13B(0.1481) H31A(1.0472)
 H31B(1.0568) H4A(0.5898) H4B(0.5887) H4C(0.6585) H19A(0.5295) H19B(0.624)
 H11A(0.6001) H11B(0.5172) H8A(-0.0318) H8B(0.0846) H8C(0.0467) H32A(0.8684)
 H32B(0.8816) H32C(0.9884) H23A(1.2279) H23B(1.0885) H12A(0.5323) H12B(0.595)
 H12C(0.445) H24A(1.2057) H24B(1.2262) H24C(1.0882) H10A(0.332) H10B(0.4023)
 H16A(0.1019) H16B(0.2461) H16C(0.1925) H20A(0.5288) H20B(0.4333) H20C(0.4263)
 H14A(0.2103) H14B(0.0788) H28A(0.6381) H28B(0.515) H28C(0.5489) H15A(0.2099)
 H15B(0.3159)
 Fixed Y: H5A(0.0233) H5B(-0.0103) H3A(0.2691) H3B(0.1501) H25A(0.5966)
 H25B(0.536) H27A(0.3964) H27B(0.3764) H2A(0.2) H2B(0.0875) H17A(0.7913)
 H17B(0.8957) H29A(0.6487) H29B(0.784) H6A(0.0075) H6B(0.0323) H21A(0.7818)
 H21B(0.8663) H26A(0.524) H26B(0.597) H22A(0.6385) H22B(0.7451) H7A(-0.1767)
 H7B(-0.1518) H30A(0.7701) H30B(0.6355) H1A(0.2183) H1B(0.3142) H18A(0.9347)
 H18B(0.8918) H9A(0.1601) H9B(0.2825) H13A(0.2384) H13B(0.2488) H31A(0.6092)
 H31B(0.7439) H4A(0.1495) H4B(0.0538) H4C(0.1724) H19A(0.7442) H19B(0.7186)
 H11A(0.1675) H11B(0.1399) H8A(-0.1463) H8B(-0.1588) H8C(-0.2633) H32A(0.6032)
 H32B(0.7373) H32C(0.651) H23A(0.7049) H23B(0.7168) H12A(0.3595) H12B(0.3257)
 H12C(0.3327) H24A(0.8822) H24B(0.9027) H24C(0.9138) H10A(0.1876) H10B(0.0712)
 H16A(0.481) H16B(0.4967) H16C(0.3718) H20A(0.8694) H20B(0.8928) H20C(0.7756)
 H14A(0.411) H14B(0.4241) H28A(0.4761) H28B(0.5011) H28C(0.3731) H15A(0.5442)
 H15B(0.449)
 Fixed Z: H5A(0.831) H5B(0.8706) H3A(0.6825) H3B(0.6791) H25A(0.5605)
 H25B(0.6016) H27A(0.6623) H27B(0.6211) H2A(0.7807) H2B(0.7772) H17A(0.6655)
 H17B(0.6466) H29A(0.676) H29B(0.6779) H6A(0.9605) H6B(0.9191) H21A(0.5152)
 H21B(0.5552) H26A(0.6867) H26B(0.65) H22A(0.5498) H22B(0.5697) H7A(0.9256)
 H7B(0.8842) H30A(0.7484) H30B(0.7438) H1A(0.7636) H1B(0.7854) H18A(0.5902)
 H18B(0.5436) H9A(0.8926) H9B(0.9082) H13A(0.8727) H13B(0.9354) H31A(0.7877)
 H31B(0.7917) H4A(0.6263) H4B(0.6823) H4C(0.6864) H19A(0.5975) H19B(0.5421)
 H11A(0.9922) H11B(1.0535) H8A(0.9702) H8B(1.0133) H8C(0.977) H32A(0.8562)
 H32B(0.8612) H32C(0.8863) H23A(0.4721) H23B(0.4482) H12A(0.987) H12B(1.0502)
 H12C(1.0471) H24A(0.4166) H24B(0.4855) H24C(0.4597) H10A(0.9955) H10B(0.9815)
 H16A(0.9904) H16B(1.0052) H16C(0.9998) H20A(0.4808) H20B(0.5361) H20C(0.5053)
 H14A(0.837) H14B(0.873) H28A(0.5375) H28B(0.5786) H28C(0.5643) H15A(0.9019)
 H15B(0.9129)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.13979(2) 1.18121(2) 0.81087(2) 0.01332(4) Uani 1 1 d . . . . .
Pt2 Pt 0.07245(2) 1.20481(2) 0.66617(2) 0.01392(4) Uani 1 1 d . . . . .
I3 I -0.22964(3) 1.32960(2) 0.88089(2) 0.01694(6) Uani 1 1 d . . . . .
I4S I 0.32357(3) 0.54815(2) 0.69774(2) 0.01612(6) Uani 1 1 d . . . . .
I1S I 0.56966(3) 0.83114(2) 0.80499(2) 0.01566(6) Uani 1 1 d . . . . .
I2S I 0.32959(3) 0.85724(2) 0.69896(2) 0.01792(6) Uani 1 1 d . . . . .
I1 I -0.03886(3) 1.34208(2) 0.73670(2) 0.01846(6) Uani 1 1 d . . . . .
I2 I -0.03423(3) 1.04392(2) 0.73819(2) 0.01843(6) Uani 1 1 d . . . . .
I5 I 0.17179(3) 1.37519(2) 0.59785(2) 0.02057(6) Uani 1 1 d . . . . .
I3S I 0.56119(3) 0.52118(2) 0.80630(2) 0.01687(6) Uani 1 1 d . . . . .
I6 I 0.17592(3) 1.05564(2) 0.60011(2) 0.01895(6) Uani 1 1 d . . . . .
I4 I -0.23522(3) 1.01261(2) 0.88135(2) 0.01886(6) Uani 1 1 d . . . . .
P1 P 0.87628(10) 0.72832(9) 0.61642(5) 0.0131(2) Uani 1 1 d . . . . .
P2 P 0.29374(10) 0.18485(9) 0.86589(5) 0.0133(2) Uani 1 1 d . . . . .
C5 C 0.2514(4) 0.0361(3) 0.86904(19) 0.0168(9) Uani 1 1 d . . . . .
H5A H 0.2114 0.0233 0.8310 0.020 Uiso 1 1 calc R . . . .
H5B H 0.3297 -0.0103 0.8706 0.020 Uiso 1 1 calc R . . . .
C3 C 0.4652(4) 0.1864(4) 0.69574(18) 0.0184(9) Uani 1 1 d . . . . .
H3A H 0.4620 0.2691 0.6825 0.022 Uiso 1 1 calc R . . . .
H3B H 0.3927 0.1501 0.6791 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8193(4) 0.5901(3) 0.60151(19) 0.0158(9) Uani 1 1 d . . . . .
H25A H 0.7863 0.5966 0.5605 0.019 Uiso 1 1 calc R . . . .
H25B H 0.8913 0.5360 0.6016 0.019 Uiso 1 1 calc R . . . .
C27 C 0.6607(4) 0.4309(3) 0.6283(2) 0.0216(10) Uani 1 1 d . . . . .
H27A H 0.6063 0.3964 0.6623 0.026 Uiso 1 1 calc R . . . .
H27B H 0.7303 0.3764 0.6211 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4536(4) 0.1700(4) 0.76401(19) 0.0198(9) Uani 1 1 d . . . . .
H2A H 0.5298 0.2000 0.7807 0.024 Uiso 1 1 calc R . . . .
H2B H 0.4483 0.0875 0.7772 0.024 Uiso 1 1 calc R . . . .
C17 C 0.7503(4) 0.8273(3) 0.63204(19) 0.0162(9) Uani 1 1 d . . . . .
H17A H 0.6954 0.7913 0.6655 0.019 Uiso 1 1 calc R . . . .
H17B H 0.7878 0.8957 0.6466 0.019 Uiso 1 1 calc R . . . .
C29 C 0.9757(4) 0.7151(4) 0.67991(19) 0.0181(9) Uani 1 1 d . . . . .
H29A H 1.0325 0.6487 0.6760 0.022 Uiso 1 1 calc R . . . .
H29B H 1.0289 0.7840 0.6779 0.022 Uiso 1 1 calc R . . . .
C6 C 0.1623(4) -0.0085(3) 0.92208(19) 0.0185(9) Uani 1 1 d . . . . .
H6A H 0.1987 0.0075 0.9605 0.022 Uiso 1 1 calc R . . . .
H6B H 0.0806 0.0323 0.9191 0.022 Uiso 1 1 calc R . . . .
C21 C 0.9671(4) 0.7851(3) 0.55122(19) 0.0162(9) Uani 1 1 d . . . . .
H21A H 0.9166 0.7818 0.5152 0.019 Uiso 1 1 calc R . . . .
H21B H 0.9849 0.8663 0.5552 0.019 Uiso 1 1 calc R . . . .
C26 C 0.7159(4) 0.5397(3) 0.64643(19) 0.0174(9) Uani 1 1 d . . . . .
H26A H 0.7516 0.5240 0.6867 0.021 Uiso 1 1 calc R . . . .
H26B H 0.6476 0.5970 0.6500 0.021 Uiso 1 1 calc R . . . .
C22 C 1.0921(4) 0.7216(4) 0.5412(2) 0.0198(9) Uani 1 1 d . . . . .
H22A H 1.0785 0.6385 0.5498 0.024 Uiso 1 1 calc R . . . .
H22B H 1.1534 0.7451 0.5697 0.024 Uiso 1 1 calc R . . . .
C7 C 0.1407(4) -0.1358(4) 0.9226(2) 0.0225(10) Uani 1 1 d . . . . .
H7A H 0.2225 -0.1767 0.9256 0.027 Uiso 1 1 calc R . . . .
H7B H 0.1042 -0.1518 0.8842 0.027 Uiso 1 1 calc R . . . .
C30 C 0.9073(4) 0.7005(4) 0.74232(19) 0.0190(9) Uani 1 1 d . . . . .
H30A H 0.8568 0.7701 0.7484 0.023 Uiso 1 1 calc R . . . .
H30B H 0.8486 0.6355 0.7438 0.023 Uiso 1 1 calc R . . . .
C1 C 0.3369(4) 0.2311(4) 0.78885(18) 0.0171(9) Uani 1 1 d . . . . .
H1A H 0.2651 0.2183 0.7636 0.021 Uiso 1 1 calc R . . . .
H1B H 0.3530 0.3142 0.7854 0.021 Uiso 1 1 calc R . . . .
C18 C 0.6670(4) 0.8671(4) 0.57925(19) 0.0179(9) Uani 1 1 d . . . . .
H18A H 0.6178 0.9347 0.5902 0.021 Uiso 1 1 calc R . . . .
H18B H 0.7227 0.8918 0.5436 0.021 Uiso 1 1 calc R . . . .
C9 C 0.4275(4) 0.2005(4) 0.91065(19) 0.0177(9) Uani 1 1 d . . . . .
H9A H 0.5000 0.1601 0.8926 0.021 Uiso 1 1 calc R . . . .
H9B H 0.4489 0.2825 0.9082 0.021 Uiso 1 1 calc R . . . .
C13 C 0.1601(4) 0.2658(3) 0.8911(2) 0.0193(9) Uani 1 1 d . . . . .
H13A H 0.0845 0.2384 0.8727 0.023 Uiso 1 1 calc R . . . .
H13B H 0.1481 0.2488 0.9354 0.023 Uiso 1 1 calc R . . . .
C31 C 0.9975(5) 0.6794(4) 0.7933(2) 0.0246(10) Uani 1 1 d . . . . .
H31A H 1.0472 0.6092 0.7877 0.029 Uiso 1 1 calc R . . . .
H31B H 1.0568 0.7439 0.7917 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5862(5) 0.1361(4) 0.6705(2) 0.0268(11) Uani 1 1 d . . . . .
H4A H 0.5898 0.1495 0.6263 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.5887 0.0538 0.6823 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.6585 0.1724 0.6864 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.5761(4) 0.7796(4) 0.5610(2) 0.0219(10) Uani 1 1 d . . . . .
H19A H 0.5295 0.7442 0.5975 0.026 Uiso 1 1 calc R . . . .
H19B H 0.6240 0.7186 0.5421 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5207(4) 0.1868(4) 1.0142(2) 0.0225(10) Uani 1 1 d . . . . .
H11A H 0.6001 0.1675 0.9922 0.027 Uiso 1 1 calc R . . . .
H11B H 0.5172 0.1399 1.0535 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0521(5) -0.1800(4) 0.9755(2) 0.0235(10) Uani 1 1 d . . . . .
H8A H -0.0318 -0.1463 0.9702 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.0846 -0.1588 1.0133 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.0467 -0.2633 0.9770 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.9278(5) 0.6666(4) 0.8547(2) 0.0317(12) Uani 1 1 d . . . . .
H32A H 0.8684 0.6032 0.8562 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.8816 0.7373 0.8612 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.9884 0.6510 0.8863 0.047 Uiso 1 1 calc GR . . . .
C23 C 1.1469(4) 0.7465(4) 0.4763(2) 0.0226(10) Uani 1 1 d . . . . .
H23A H 1.2279 0.7049 0.4721 0.027 Uiso 1 1 calc R . . . .
H23B H 1.0885 0.7168 0.4482 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5235(5) 0.3124(4) 1.0256(2) 0.0300(11) Uani 1 1 d . . . . .
H12A H 0.5323 0.3595 0.9870 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.5950 0.3257 1.0502 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.4450 0.3327 1.0471 0.045 Uiso 1 1 calc GR . . . .
C24 C 1.1687(4) 0.8724(4) 0.4579(2) 0.0256(10) Uani 1 1 d . . . . .
H24A H 1.2057 0.8822 0.4166 0.038 Uiso 1 1 calc GR . . . .
H24B H 1.2262 0.9027 0.4855 0.038 Uiso 1 1 calc GR . . . .
H24C H 1.0882 0.9138 0.4597 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.4106(4) 0.1553(4) 0.97818(19) 0.0199(9) Uani 1 1 d . . . . .
H10A H 0.3320 0.1876 0.9955 0.024 Uiso 1 1 calc R . . . .
H10B H 0.4023 0.0712 0.9815 0.024 Uiso 1 1 calc R . . . .
C2S C 0.4404(5) 0.6352(5) 0.7540(2) 0.0358(13) Uani 1 1 d . . . . .
C1S C 0.4440(5) 0.7415(5) 0.7540(2) 0.0347(12) Uani 1 1 d . . . . .
C16 C 0.1879(6) 0.4522(5) 0.9841(2) 0.0400(14) Uani 1 1 d . . . . .
H16A H 0.1019 0.4810 0.9904 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.2461 0.4967 1.0052 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.1925 0.3718 0.9998 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.4828(5) 0.8342(4) 0.5169(2) 0.0350(13) Uani 1 1 d . . . . .
H20A H 0.5288 0.8694 0.4808 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.4333 0.8928 0.5361 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.4263 0.7756 0.5053 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.1663(6) 0.3957(4) 0.8771(2) 0.0379(14) Uani 1 1 d . . . . .
H14A H 0.2103 0.4110 0.8370 0.045 Uiso 1 1 calc R . . . .
H14B H 0.0788 0.4241 0.8730 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5839(5) 0.4467(4) 0.5722(2) 0.0284(11) Uani 1 1 d . . . . .
H28A H 0.6381 0.4761 0.5375 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.5150 0.5011 0.5786 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.5489 0.3731 0.5643 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.2241(10) 0.4634(5) 0.9170(3) 0.085(3) Uani 1 1 d . . . . .
H15A H 0.2099 0.5442 0.9019 0.102 Uiso 1 1 calc R . . . .
H15B H 0.3159 0.4490 0.9129 0.102 Uiso 1 1 calc R . . . .


_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 I3 2.5918(3) . ?
Pt1 I1 2.5998(3) . ?
Pt1 I2 2.5999(3) . ?
Pt1 I4 2.5969(3) . ?
Pt2 I1 2.5933(3) . ?
Pt2 I2 2.5988(3) . ?
Pt2 I5 2.6034(3) . ?
Pt2 I6 2.5952(3) . ?
I4S C2S 2.140(6) . ?
I1S C1S 2.142(6) . ?
I2S C1S 2.151(5) . ?
I3S C2S 2.149(6) . ?
P1 C25 1.807(4) . ?
P1 C17 1.806(4) . ?
P1 C29 1.800(4) . ?
P1 C21 1.785(4) . ?
P2 C5 1.807(4) . ?
P2 C1 1.791(4) . ?
P2 C9 1.796(4) . ?
P2 C13 1.797(4) . ?
C5 C6 1.535(6) . ?
C3 C2 1.514(6) . ?
C3 C4 1.516(6) . ?
C25 C26 1.536(5) . ?
C27 C26 1.512(6) . ?
C27 C28 1.521(7) . ?
C2 C1 1.533(6) . ?
C17 C18 1.541(6) . ?
C29 C30 1.533(6) . ?
C6 C7 1.517(6) . ?
C21 C22 1.534(6) . ?
C22 C23 1.537(6) . ?
C7 C8 1.529(6) . ?
C30 C31 1.522(6) . ?
C18 C19 1.516(6) . ?
C9 C10 1.550(6) . ?
C13 C14 1.533(6) . ?
C31 C32 1.520(6) . ?
C19 C20 1.525(6) . ?
C11 C12 1.524(6) . ?
C11 C10 1.519(6) . ?
C23 C24 1.518(6) . ?
C2S C1S 1.252(7) . ?
C16 C15 1.518(9) . ?
C14 C15 1.412(8) . ?

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
I3 Pt1 I1 91.131(10) . . ?
I3 Pt1 I2 175.237(11) . . ?
I3 Pt1 I4 91.926(10) . . ?
I1 Pt1 I2 84.770(10) . . ?
I4 Pt1 I1 176.939(11) . . ?
I4 Pt1 I2 92.169(10) . . ?
I1 Pt2 I2 84.924(10) . . ?
I1 Pt2 I5 91.523(10) . . ?
I1 Pt2 I6 175.967(11) . . ?
I2 Pt2 I5 176.435(11) . . ?
I6 Pt2 I2 91.051(10) . . ?
I6 Pt2 I5 92.501(10) . . ?
Pt2 I1 Pt1 95.194(10) . . ?
Pt2 I2 Pt1 95.058(10) . . ?
C17 P1 C25 112.7(2) . . ?
C29 P1 C25 110.6(2) . . ?
C29 P1 C17 108.1(2) . . ?
C21 P1 C25 107.79(19) . . ?
C21 P1 C17 108.90(19) . . ?
C21 P1 C29 108.7(2) . . ?
C1 P2 C5 107.5(2) . . ?
C1 P2 C9 108.5(2) . . ?
C1 P2 C13 109.9(2) . . ?
C9 P2 C5 109.8(2) . . ?
C9 P2 C13 111.9(2) . . ?
C13 P2 C5 109.2(2) . . ?
C6 C5 P2 116.2(3) . . ?
C2 C3 C4 112.6(4) . . ?
C26 C25 P1 115.1(3) . . ?
C26 C27 C28 114.4(4) . . ?
C3 C2 C1 111.7(4) . . ?
C18 C17 P1 116.7(3) . . ?
C30 C29 P1 115.8(3) . . ?
C7 C6 C5 111.6(3) . . ?
C22 C21 P1 113.6(3) . . ?
C27 C26 C25 113.2(3) . . ?
C21 C22 C23 111.8(4) . . ?
C6 C7 C8 111.5(4) . . ?
C31 C30 C29 112.6(4) . . ?
C2 C1 P2 113.7(3) . . ?
C19 C18 C17 116.0(4) . . ?
C10 C9 P2 115.7(3) . . ?
C14 C13 P2 116.7(3) . . ?
C32 C31 C30 111.7(4) . . ?
C18 C19 C20 111.2(4) . . ?
C10 C11 C12 114.1(4) . . ?
C24 C23 C22 113.6(4) . . ?
C11 C10 C9 111.9(4) . . ?
I4S C2S I3S 112.7(2) . . ?
C1S C2S I4S 124.0(5) . . ?
C1S C2S I3S 123.1(5) . . ?
I1S C1S I2S 111.6(2) . . ?
C2S C1S I1S 124.7(5) . . ?
C2S C1S I2S 123.6(5) . . ?
C15 C14 C13 120.2(5) . . ?
C14 C15 C16 121.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.585
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_eaa033
_database_code_depnum_ccdc_archive 'CCDC 1945453'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pt, C6 F4 I2, C16 H36 N'
_chemical_formula_sum            'C22 H36 F4 I5 N Pt'
_chemical_formula_weight         1220.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H72 N2 Pt2 I10 F8'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4019(3)
_cell_length_b                   9.4572(5)
_cell_length_c                   18.4950(7)
_cell_angle_alpha                81.698(4)
_cell_angle_beta                 85.055(3)
_cell_angle_gamma                77.612(3)
_cell_volume                     1586.78(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1930
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -37.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  166.0000  114.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega   22.00   64.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00    9.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   64.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996   77.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   65.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   97.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000   90.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144348000
_diffrn_orient_matrix_UB_12      -0.0654233000
_diffrn_orient_matrix_UB_13      -0.0094475000
_diffrn_orient_matrix_UB_21      0.0044126000
_diffrn_orient_matrix_UB_22      -0.0316040000
_diffrn_orient_matrix_UB_23      0.0371363000
_diffrn_orient_matrix_UB_31      -0.0758803000
_diffrn_orient_matrix_UB_32      0.0267932000
_diffrn_orient_matrix_UB_33      0.0062182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7148
_reflns_number_total             8034
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9A(0.02) H9B(0.02) H13A(0.017) H13B(0.017) H10A(0.025)
 H10B(0.025) H6A(0.029) H6B(0.029) H1A(0.019) H1B(0.019) H11A(0.026)
 H11B(0.026) H5A(0.02) H5B(0.02) H14A(0.02) H14B(0.02) H2A(0.022) H2B(0.022)
 H15A(0.022) H15B(0.022) H7A(0.042) H7B(0.042) H8A(0.065) H8B(0.065) H8C(0.065)
 H12A(0.064) H12B(0.064) H12C(0.064) H3A(0.028) H3B(0.028) H16A(0.042)
 H16B(0.042) H16C(0.042) H4A(0.042) H4B(0.042) H4C(0.042)
 Fixed X: H9A(0.8097) H9B(0.7861) H13A(0.4284) H13B(0.4819) H10A(0.6039)
 H10B(0.684) H6A(0.6593) H6B(0.6592) H1A(0.7533) H1B(0.7411) H11A(0.8198)
 H11B(0.9063) H5A(0.4436) H5B(0.4729) H14A(0.6011) H14B(0.6657) H2A(0.505)
 H2B(0.5391) H15A(0.3746) H15B(0.4425) H7A(0.5337) H7B(0.4133) H8A(0.3386)
 H8B(0.4763) H8C(0.3545) H12A(0.7937) H12B(0.6872) H12C(0.8534) H3A(0.7507)
 H3B(0.7021) H16A(0.6014) H16B(0.4402) H16C(0.5383) H4A(0.5336) H4B(0.6325)
 H4C(0.495)
 Fixed Y: H9A(0.4058) H9B(0.3124) H13A(0.5002) H13B(0.3442) H10A(0.2264)
 H10B(0.2854) H6A(0.5379) H6B(0.6771) H1A(0.6244) H1B(0.5453) H11A(0.0706)
 H11B(0.135) H5A(0.6289) H5B(0.4785) H14A(0.4501) H14B(0.2965) H2A(0.7002)
 H2B(0.7884) H15A(0.3772) H15B(0.2229) H7A(0.7285) H7B(0.6504) H8A(0.9031)
 H8B(0.9074) H8C(0.8298) H12A(0.0282) H12B(-0.0204) H12C(-0.0939) H3A(0.8334)
 H3B(0.758) H16A(0.1752) H16B(0.2141) H16C(0.3311) H4A(1.017) H4B(1.0156)
 H4C(0.9443)
 Fixed Z: H9A(0.1679) H9B(0.2432) H13A(0.2876) H13B(0.2644) H10A(0.1814)
 H10B(0.1088) H6A(0.0663) H6B(0.1035) H1A(0.2098) H1B(0.2897) H11A(0.2181)
 H11B(0.1494) H5A(0.1748) H5B(0.1447) H14A(0.3758) H14B(0.3503) H2A(0.3041)
 H2B(0.2281) H15A(0.409) H15B(0.3857) H7A(-0.0104) H7B(0.0308) H8A(0.0283)
 H8B(0.0694) H8C(0.1096) H12A(0.0726) H12B(0.1368) H12C(0.1358) H3A(0.277)
 H3B(0.3535) H16A(0.4808) H16B(0.5131) H16C(0.5034) H4A(0.2818) H4B(0.3461)
 H4C(0.3607)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.08900(2) 0.46267(2) 0.09226(2) 0.01253(4) Uani 1 1 d . . . . .
I1 I 0.03899(3) 0.31304(3) -0.00630(2) 0.01575(6) Uani 1 1 d . . . . .
I3 I 0.10585(3) 0.62584(3) 0.19160(2) 0.01606(6) Uani 1 1 d . . . . .
I1S I 0.04328(3) 0.41360(3) 0.35973(2) 0.01653(6) Uani 1 1 d . . . . .
I2 I 0.24236(3) 0.23090(3) 0.16362(2) 0.01861(6) Uani 1 1 d . . . . .
I2S I -0.12472(3) 0.02545(3) 0.69656(2) 0.01980(6) Uani 1 1 d . . . . .
F2S F 0.1469(2) -0.0257(3) 0.58109(12) 0.0233(6) Uani 1 1 d . . . . .
F4S F -0.2192(2) 0.4771(3) 0.48109(12) 0.0212(5) Uani 1 1 d . . . . .
F3S F -0.2834(2) 0.3310(3) 0.60952(12) 0.0221(6) Uani 1 1 d . . . . .
F1S F 0.2134(2) 0.1207(3) 0.45391(12) 0.0229(6) Uani 1 1 d . . . . .
N00B N 0.6146(3) 0.4838(4) 0.22115(17) 0.0141(7) Uani 1 1 d . . . . .
C1S C -0.0016(4) 0.3030(5) 0.4627(2) 0.0151(8) Uani 1 1 d . . . . .
C4S C -0.0702(4) 0.1483(5) 0.5991(2) 0.0150(8) Uani 1 1 d . . . . .
C2S C 0.0897(4) 0.1758(5) 0.4911(2) 0.0176(9) Uani 1 1 d . . . . .
C9 C 0.7385(4) 0.3618(5) 0.1993(2) 0.0165(9) Uani 1 1 d . . . . .
H9A H 0.8097 0.4058 0.1679 0.020 Uiso 1 1 calc R . . . .
H9B H 0.7861 0.3124 0.2432 0.020 Uiso 1 1 calc R . . . .
C6S C -0.1263(4) 0.3527(5) 0.5047(2) 0.0174(9) Uani 1 1 d . . . . .
C3S C 0.0561(4) 0.0991(4) 0.5575(2) 0.0154(8) Uani 1 1 d . . . . .
C13 C 0.5141(4) 0.4241(4) 0.2812(2) 0.0139(8) Uani 1 1 d . . . . .
H13A H 0.4284 0.5002 0.2876 0.017 Uiso 1 1 calc R . . . .
H13B H 0.4819 0.3442 0.2644 0.017 Uiso 1 1 calc R . . . .
C10 C 0.6960(4) 0.2480(5) 0.1601(2) 0.0205(9) Uani 1 1 d . . . . .
H10A H 0.6039 0.2264 0.1814 0.025 Uiso 1 1 calc R . . . .
H10B H 0.6840 0.2854 0.1088 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5977(4) 0.6159(5) 0.0901(2) 0.0238(10) Uani 1 1 d . . . . .
H6A H 0.6593 0.5379 0.0663 0.029 Uiso 1 1 calc R . . . .
H6B H 0.6592 0.6771 0.1035 0.029 Uiso 1 1 calc R . . . .
C1 C 0.6851(4) 0.5936(4) 0.2481(2) 0.0162(8) Uani 1 1 d . . . . .
H1A H 0.7533 0.6244 0.2098 0.019 Uiso 1 1 calc R . . . .
H1B H 0.7411 0.5453 0.2897 0.019 Uiso 1 1 calc R . . . .
C11 C 0.8132(4) 0.1106(5) 0.1669(2) 0.0219(10) Uani 1 1 d . . . . .
H11A H 0.8198 0.0706 0.2181 0.026 Uiso 1 1 calc R . . . .
H11B H 0.9063 0.1350 0.1494 0.026 Uiso 1 1 calc R . . . .
C5S C -0.1601(4) 0.2771(5) 0.5718(2) 0.0167(9) Uani 1 1 d . . . . .
C5 C 0.5198(4) 0.5521(5) 0.1581(2) 0.0166(8) Uani 1 1 d . . . . .
H5A H 0.4436 0.6289 0.1748 0.020 Uiso 1 1 calc R . . . .
H5B H 0.4729 0.4785 0.1447 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5771(4) 0.3698(5) 0.3554(2) 0.0171(9) Uani 1 1 d . . . . .
H14A H 0.6011 0.4501 0.3758 0.020 Uiso 1 1 calc R . . . .
H14B H 0.6657 0.2965 0.3503 0.020 Uiso 1 1 calc R . . . .
C2 C 0.5827(4) 0.7285(5) 0.2709(2) 0.0185(9) Uani 1 1 d . . . . .
H2A H 0.5050 0.7002 0.3041 0.022 Uiso 1 1 calc R . . . .
H2B H 0.5391 0.7884 0.2281 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4641(4) 0.3042(5) 0.4062(2) 0.0186(9) Uani 1 1 d . . . . .
H15A H 0.3746 0.3772 0.4090 0.022 Uiso 1 1 calc R . . . .
H15B H 0.4425 0.2229 0.3857 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4847(5) 0.7074(6) 0.0370(2) 0.0346(12) Uani 1 1 d . . . . .
H7A H 0.5337 0.7285 -0.0104 0.042 Uiso 1 1 calc R . . . .
H7B H 0.4133 0.6504 0.0308 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4063(5) 0.8500(6) 0.0635(3) 0.0436(14) Uani 1 1 d . . . . .
H8A H 0.3386 0.9031 0.0283 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.4763 0.9074 0.0694 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.3545 0.8298 0.1096 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.7842(6) -0.0044(6) 0.1241(3) 0.0428(14) Uani 1 1 d . . . . .
H12A H 0.7937 0.0282 0.0726 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.6872 -0.0204 0.1368 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.8534 -0.0939 0.1358 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.6667(4) 0.8154(5) 0.3084(2) 0.0231(10) Uani 1 1 d . . . . .
H3A H 0.7507 0.8334 0.2770 0.028 Uiso 1 1 calc R . . . .
H3B H 0.7021 0.7580 0.3535 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5158(5) 0.2513(6) 0.4830(2) 0.0280(11) Uani 1 1 d . . . . .
H16A H 0.6014 0.1752 0.4808 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.4402 0.2141 0.5131 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.5383 0.3311 0.5034 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.5732(5) 0.9617(5) 0.3259(2) 0.0282(11) Uani 1 1 d . . . . .
H4A H 0.5336 1.0170 0.2818 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.6325 1.0156 0.3461 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.4950 0.9443 0.3607 0.042 Uiso 1 1 calc GR . . . .


_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 I1 2.5931(3) . ?
Pt1 I1 2.5952(3) 2_565 ?
Pt1 I3 2.5992(3) . ?
Pt1 I2 2.6004(3) . ?
I1 Pt1 2.5953(3) 2_565 ?
I1S C1S 2.091(4) . ?
I2S C4S 2.086(4) . ?
F2S C3S 1.340(4) . ?
F4S C6S 1.347(4) . ?
F3S C5S 1.342(4) . ?
F1S C2S 1.343(4) . ?
N00B C9 1.526(5) . ?
N00B C13 1.520(4) . ?
N00B C1 1.506(5) . ?
N00B C5 1.512(5) . ?
C1S C2S 1.383(6) . ?
C1S C6S 1.382(5) . ?
C4S C3S 1.389(5) . ?
C4S C5S 1.380(5) . ?
C2S C3S 1.382(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(6) . ?
C6S C5S 1.388(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.514(5) . ?
C6 C7 1.543(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.512(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.520(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.518(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.533(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
I1 Pt1 I1 84.600(10) . 2_565 ?
I1 Pt1 I3 173.144(9) . . ?
I1 Pt1 I3 91.429(10) 2_565 . ?
I1 Pt1 I2 91.460(10) . . ?
I1 Pt1 I2 172.294(9) 2_565 . ?
I3 Pt1 I2 93.113(10) . . ?
Pt1 I1 Pt1 95.401(10) . 2_565 ?
C13 N00B C9 110.5(3) . . ?
C1 N00B C9 106.4(3) . . ?
C1 N00B C13 110.5(3) . . ?
C1 N00B C5 111.7(3) . . ?
C5 N00B C9 111.8(3) . . ?
C5 N00B C13 106.0(3) . . ?
C2S C1S I1S 121.8(3) . . ?
C6S C1S I1S 121.1(3) . . ?
C6S C1S C2S 117.1(4) . . ?
C3S C4S I2S 120.5(3) . . ?
C5S C4S I2S 121.9(3) . . ?
C5S C4S C3S 117.5(3) . . ?
F1S C2S C1S 120.8(4) . . ?
F1S C2S C3S 117.5(4) . . ?
C3S C2S C1S 121.7(3) . . ?
N00B C9 H9A 108.2 . . ?
N00B C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 N00B 116.3(3) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
F4S C6S C1S 120.4(4) . . ?
F4S C6S C5S 118.0(3) . . ?
C1S C6S C5S 121.6(4) . . ?
F2S C3S C4S 120.1(3) . . ?
F2S C3S C2S 118.9(3) . . ?
C2S C3S C4S 121.1(4) . . ?
N00B C13 H13A 108.1 . . ?
N00B C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 N00B 116.7(3) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.6(3) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C7 109.7(3) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N00B C1 H1A 108.3 . . ?
N00B C1 H1B 108.3 . . ?
N00B C1 C2 116.1(3) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 112.7(4) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
F3S C5S C4S 120.4(3) . . ?
F3S C5S C6S 118.5(3) . . ?
C4S C5S C6S 121.0(3) . . ?
N00B C5 C6 115.7(3) . . ?
N00B C5 H5A 108.3 . . ?
N00B C5 H5B 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C13 C14 C15 108.8(3) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.7(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.5(3) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.9(4) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.5(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2ver0-12448-eaa152
_database_code_depnum_ccdc_archive 'CCDC 1945452'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pt, C6 F5 I, C8 H20 N'
_chemical_formula_sum            'C14 H20 F5 I4 N Pt'
_chemical_formula_weight         1000.00
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4631(3)
_cell_length_b                   8.8084(3)
_cell_length_c                   19.7624(7)
_cell_angle_alpha                84.162(3)
_cell_angle_beta                 80.035(3)
_cell_angle_gamma                67.019(3)
_cell_volume                     1177.15(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2910
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.243
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4934
_reflns_number_total             5152
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.032) H1B(0.032) H5A(0.027) H5B(0.027) H7A(0.031) H7B(0.031)
 H8A(0.052) H8B(0.052) H8C(0.052) H6A(0.049) H6B(0.049) H6C(0.049) H4A(0.047)
 H4B(0.047) H4C(0.047) H3A(0.027) H3B(0.027) H2A(0.058) H2B(0.058) H2C(0.058)
 Fixed X: H1A(0.8544) H1B(1.0325) H5A(0.8596) H5B(0.6767) H7A(0.7633)
 H7B(0.8838) H8A(1.0267) H8B(1.1476) H8C(1.0933) H6A(0.5787) H6B(0.6613)
 H6C(0.4772) H4A(0.4424) H4B(0.3514) H4C(0.5515) H3A(0.4958) H3B(0.6117)
 H2A(1.0275) H2B(1.0537) H2C(0.848)
 Fixed Y: H1A(-0.1666) H1B(-0.156) H5A(-0.1521) H5B(-0.1529) H7A(0.2171)
 H7B(0.2056) H8A(-0.0065) H8B(-0.0153) H8C(0.1384) H6A(-0.0633) H6B(0.0767)
 H6C(0.0852) H4A(-0.0292) H4B(0.1189) H4C(-0.0248) H3A(0.2048) H3B(0.2022)
 H2A(0.0622) H2B(-0.0931) H2C(0.0528)
 Fixed Z: H1A(0.2563) H1B(0.204) H5A(0.1151) H5B(0.1675) H7A(0.1175)
 H7B(0.1765) H8A(0.0653) H8B(0.1241) H8C(0.0728) H6A(0.0613) H6B(0.0566)
 H6C(0.1105) H4A(0.2481) H4B(0.2976) H4C(0.3084) H3A(0.1965) H3B(0.2557)
 H2A(0.2627) H2B(0.3124) H2C(0.315)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.38371(2) 0.48154(2) 0.90556(2) 0.01086(6) Uani 1 1 d . . . . .
I3 I -0.08699(4) 0.54414(4) 0.83884(2) 0.01396(8) Uani 1 1 d . . . . .
I2 I -0.46160(4) 0.39273(4) 0.79612(2) 0.01447(8) Uani 1 1 d . . . . .
I1 I -0.31549(4) 0.55892(4) 1.01915(2) 0.01558(8) Uani 1 1 d . . . . .
I1S I 0.05363(5) 0.51451(5) 0.66249(2) 0.02912(10) Uani 1 1 d . . . . .
N1 N 0.7713(6) 0.0254(5) 0.1862(2) 0.0179(9) Uiso 1 1 d . . . . .
F3S F 0.4770(7) 0.3841(8) 0.3624(2) 0.0802(18) Uani 1 1 d . . . . .
F1S F 0.1364(7) 0.7569(6) 0.5383(2) 0.0581(12) Uani 1 1 d . . . . .
C1 C 0.9123(8) -0.0910(7) 0.2326(3) 0.0263(12) Uani 1 1 d . . . . .
H1A H 0.8544 -0.1666 0.2563 0.032 Uiso 1 1 calc R . . . .
H1B H 1.0325 -0.1560 0.2040 0.032 Uiso 1 1 calc R . . . .
F2S F 0.3242(8) 0.6986(8) 0.4088(2) 0.0762(16) Uani 1 1 d . . . . .
F5S F 0.2408(9) 0.1931(6) 0.5738(2) 0.0708(16) Uani 1 1 d . . . . .
C5 C 0.7343(8) -0.0818(6) 0.1394(3) 0.0229(11) Uani 1 1 d . . . . .
H5A H 0.8596 -0.1521 0.1151 0.027 Uiso 1 1 calc R . . . .
H5B H 0.6767 -0.1529 0.1675 0.027 Uiso 1 1 calc R . . . .
F4S F 0.4292(10) 0.1358(7) 0.4440(3) 0.093(2) Uani 1 1 d . . . . .
C7 C 0.8594(8) 0.1411(6) 0.1449(3) 0.0259(12) Uani 1 1 d . . . . .
H7A H 0.7633 0.2171 0.1175 0.031 Uiso 1 1 calc R . . . .
H7B H 0.8838 0.2056 0.1765 0.031 Uiso 1 1 calc R . . . .
C8 C 1.0492(9) 0.0567(8) 0.0974(4) 0.0344(14) Uani 1 1 d . . . . .
H8A H 1.0267 -0.0065 0.0653 0.052 Uiso 1 1 calc GR . . . .
H8B H 1.1476 -0.0153 0.1241 0.052 Uiso 1 1 calc GR . . . .
H8C H 1.0933 0.1384 0.0728 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.6007(9) 0.0128(7) 0.0872(3) 0.0326(14) Uani 1 1 d . . . . .
H6A H 0.5787 -0.0633 0.0613 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.6613 0.0767 0.0566 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.4772 0.0852 0.1105 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.4717(8) 0.0410(7) 0.2748(3) 0.0313(13) Uani 1 1 d . . . . .
H4A H 0.4424 -0.0292 0.2481 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.3514 0.1189 0.2976 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.5515 -0.0248 0.3084 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.5819(8) 0.1328(6) 0.2279(3) 0.0223(11) Uani 1 1 d . . . . .
H3A H 0.4958 0.2048 0.1965 0.027 Uiso 1 1 calc R . . . .
H3B H 0.6117 0.2022 0.2557 0.027 Uiso 1 1 calc R . . . .
C4S C 0.3794(11) 0.4137(13) 0.4260(4) 0.059(2) Uani 1 1 d . . . . .
C1S C 0.1850(9) 0.4770(9) 0.5594(3) 0.0355(15) Uani 1 1 d . . . . .
C6S C 0.2593(11) 0.3191(10) 0.5342(3) 0.0465(19) Uani 1 1 d . . . . .
C2 C 0.9652(9) -0.0099(9) 0.2855(4) 0.0387(16) Uani 1 1 d . . . . .
H2A H 1.0275 0.0622 0.2627 0.058 Uiso 1 1 calc GR . . . .
H2B H 1.0537 -0.0931 0.3124 0.058 Uiso 1 1 calc GR . . . .
H2C H 0.8480 0.0528 0.3150 0.058 Uiso 1 1 calc GR . . . .
C2S C 0.2071(10) 0.6028(10) 0.5160(3) 0.0450(18) Uani 1 1 d . . . . .
C3S C 0.3050(11) 0.5731(12) 0.4483(4) 0.056(2) Uani 1 1 d . . . . .
C5S C 0.3561(12) 0.2898(12) 0.4677(4) 0.061(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I3 2.5964(3) . ?
Pt1 I2 2.6004(3) . ?
Pt1 I1 2.5964(3) . ?
Pt1 I1 2.5964(4) 2_467 ?
I1 Pt1 2.5964(4) 2_467 ?
I1S C1S 2.101(6) . ?
N1 C1 1.515(6) . ?
N1 C5 1.515(7) . ?
N1 C7 1.519(7) . ?
N1 C3 1.511(7) . ?
F3S C4S 1.334(8) . ?
F1S C2S 1.340(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(8) . ?
F2S C3S 1.328(10) . ?
F5S C6S 1.330(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(8) . ?
F4S C5S 1.348(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.514(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4S C3S 1.381(13) . ?
C4S C5S 1.347(14) . ?
C1S C6S 1.390(10) . ?
C1S C2S 1.375(10) . ?
C6S C5S 1.383(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2S C3S 1.406(10) . ?

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
I3 Pt1 I2 93.235(11) . . ?
I1 Pt1 I3 174.244(12) 2_467 . ?
I1 Pt1 I3 89.821(11) . . ?
I1 Pt1 I2 91.845(11) 2_467 . ?
I1 Pt1 I2 176.584(12) . . ?
I1 Pt1 I1 85.177(11) . 2_467 ?
Pt1 I1 Pt1 94.823(11) . 2_467 ?
C1 N1 C7 110.6(4) . . ?
C5 N1 C1 106.5(4) . . ?
C5 N1 C7 111.0(4) . . ?
C3 N1 C1 111.0(4) . . ?
C3 N1 C5 111.2(4) . . ?
C3 N1 C7 106.7(4) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 N1 115.5(5) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 N1 114.5(4) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 114.9(4) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N1 C3 C4 115.4(4) . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
F3S C4S C3S 118.7(9) . . ?
F3S C4S C5S 120.5(9) . . ?
C5S C4S C3S 120.9(7) . . ?
C6S C1S I1S 119.5(5) . . ?
C2S C1S I1S 122.2(5) . . ?
C2S C1S C6S 118.2(6) . . ?
F5S C6S C1S 120.7(6) . . ?
F5S C6S C5S 118.7(7) . . ?
C5S C6S C1S 120.6(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F1S C2S C1S 120.0(6) . . ?
F1S C2S C3S 118.8(7) . . ?
C1S C2S C3S 121.2(8) . . ?
F2S C3S C4S 122.7(7) . . ?
F2S C3S C2S 118.8(9) . . ?
C4S C3S C2S 118.5(8) . . ?
F4S C5S C6S 120.0(9) . . ?
C4S C5S F4S 119.3(7) . . ?
C4S C5S C6S 120.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8310-9382-eaa08
_database_code_depnum_ccdc_archive 'CCDC 1945400'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pt, C24 H20 P'
_chemical_formula_sum            'C24 H20 I3 P Pt'
_chemical_formula_weight         915.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H40 P2 Pt2 I6'
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.8781(2)
_cell_length_b                   14.4085(2)
_cell_length_c                   13.9717(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.717(2)
_cell_angle_gamma                90
_cell_volume                     2482.94(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9030
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.389
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00   -6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -38.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996    0.0000  -90.0000 131

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   60.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000    0.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0188602000
_diffrn_orient_matrix_UB_12      0.0370603000
_diffrn_orient_matrix_UB_13      0.0239501000
_diffrn_orient_matrix_UB_21      0.0225653000
_diffrn_orient_matrix_UB_22      -0.0217269000
_diffrn_orient_matrix_UB_23      0.0469653000
_diffrn_orient_matrix_UB_31      0.0494059000
_diffrn_orient_matrix_UB_32      0.0240636000
_diffrn_orient_matrix_UB_33      0.0053950000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6647
_reflns_number_total             7399
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+1.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H21(0.018) H20(0.017) H14(0.021) H22(0.02) H4(0.021) H2(0.019)
 H24(0.016) H3(0.022) H5(0.019) H23(0.019) H18(0.026) H15(0.025) H11(0.027)
 H17(0.032) H6(0.018) H10(0.023) H16(0.027) H12(0.02) H9(0.021) H8(0.018)
 Fixed X: H21(0.4281) H20(0.3765) H14(0.1317) H22(0.4246) H4(0.6845) H2(0.533)
 H24(0.3227) H3(0.6877) H5(0.5276) H23(0.3678) H18(0.2757) H15(0.0044)
 H11(0.0427) H17(0.1477) H6(0.3735) H10(0.1596) H16(0.0161) H12(0.1077)
 H9(0.3445) H8(0.4105)
 Fixed Y: H21(0.1473) H20(0.2084) H14(0.2892) H22(0.24) H4(0.3999) H2(0.3109)
 H24(0.4577) H3(0.3184) H5(0.4727) H23(0.3931) H18(0.3131) H15(0.1905)
 H11(0.6167) H17(0.2127) H6(0.4701) H10(0.7415) H16(0.1483) H12(0.4669)
 H9(0.7176) H8(0.5676)
 Fixed Z: H21(-0.1402) H20(-0.0068) H14(-0.0724) H22(-0.2763) H4(0.3657)
 H2(0.088) H24(-0.1461) H3(0.2241) H5(0.3737) H23(-0.2822) H18(0.2236) H15(-
 0.0401) H11(-0.0725) H17(0.2546) H6(0.2374) H10(-0.0314) H16(0.1226) H12(-
 0.0377) H9(0.0392) H8(0.0735)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.90367(2) 0.49245(2) 0.58179(2) 0.01196(3) Uani 1 1 d . . . . .
I1 I 0.90304(2) 0.56606(2) 0.41087(2) 0.01446(4) Uani 1 1 d . . . . .
I2 I 0.71044(2) 0.55586(2) 0.56326(2) 0.01780(4) Uani 1 1 d . . . . .
I3 I 0.91673(2) 0.41928(2) 0.75500(2) 0.02501(5) Uani 1 1 d . . . . .
P1 P 0.31635(5) 0.38580(5) 0.04586(5) 0.01041(12) Uani 1 1 d . . . . .
C13 C 0.21759(19) 0.31078(19) 0.07311(19) 0.0130(5) Uani 1 1 d . . . . .
C21 C 0.4065(2) 0.20903(19) -0.14126(19) 0.0153(5) Uani 1 1 d . . . . .
H21 H 0.4281 0.1473 -0.1402 0.018 Uiso 1 1 calc R . . . .
C20 C 0.37663(19) 0.24580(19) -0.06101(19) 0.0141(5) Uani 1 1 d . . . . .
H20 H 0.3765 0.2084 -0.0068 0.017 Uiso 1 1 calc R . . . .
C14 C 0.1352(2) 0.2738(2) -0.0069(2) 0.0172(5) Uani 1 1 d . . . . .
H14 H 0.1317 0.2892 -0.0724 0.021 Uiso 1 1 calc R . . . .
C19 C 0.34671(19) 0.33945(18) -0.06216(18) 0.0109(5) Uani 1 1 d . . . . .
C22 C 0.4041(2) 0.2647(2) -0.22294(19) 0.0164(5) Uani 1 1 d . . . . .
H22 H 0.4246 0.2400 -0.2763 0.020 Uiso 1 1 calc R . . . .
C4 C 0.6225(2) 0.3969(2) 0.3115(2) 0.0175(6) Uani 1 1 d . . . . .
H4 H 0.6845 0.3999 0.3657 0.021 Uiso 1 1 calc R . . . .
C2 C 0.5319(2) 0.34392(19) 0.1449(2) 0.0154(5) Uani 1 1 d . . . . .
H2 H 0.5330 0.3109 0.0880 0.019 Uiso 1 1 calc R . . . .
C24 C 0.34322(19) 0.39571(19) -0.14505(19) 0.0135(5) Uani 1 1 d . . . . .
H24 H 0.3227 0.4577 -0.1461 0.016 Uiso 1 1 calc R . . . .
C3 C 0.6245(2) 0.3483(2) 0.2266(2) 0.0182(6) Uani 1 1 d . . . . .
H3 H 0.6877 0.3184 0.2241 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5287(2) 0.44119(19) 0.31594(19) 0.0161(5) Uani 1 1 d . . . . .
H5 H 0.5276 0.4727 0.3737 0.019 Uiso 1 1 calc R . . . .
C23 C 0.3712(2) 0.3571(2) -0.22610(19) 0.0158(5) Uani 1 1 d . . . . .
H23 H 0.3678 0.3931 -0.2822 0.019 Uiso 1 1 calc R . . . .
C18 C 0.2218(2) 0.2880(2) 0.1706(2) 0.0219(6) Uani 1 1 d . . . . .
H18 H 0.2757 0.3131 0.2236 0.026 Uiso 1 1 calc R . . . .
C15 C 0.0597(2) 0.2144(2) 0.0126(2) 0.0211(6) Uani 1 1 d . . . . .
H15 H 0.0044 0.1905 -0.0401 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1163(2) 0.6067(2) -0.0426(2) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.0427 0.6167 -0.0725 0.027 Uiso 1 1 calc R . . . .
C17 C 0.1453(2) 0.2276(2) 0.1892(2) 0.0268(7) Uani 1 1 d . . . . .
H17 H 0.1477 0.2127 0.2546 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4359(2) 0.43899(19) 0.23478(19) 0.0147(5) Uani 1 1 d . . . . .
H6 H 0.3735 0.4701 0.2374 0.018 Uiso 1 1 calc R . . . .
C10 C 0.1865(2) 0.6814(2) -0.0187(2) 0.0189(6) Uani 1 1 d . . . . .
H10 H 0.1596 0.7415 -0.0314 0.023 Uiso 1 1 calc R . . . .
C16 C 0.0658(2) 0.1901(2) 0.1103(2) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.0161 0.1483 0.1226 0.027 Uiso 1 1 calc R . . . .
C12 C 0.1551(2) 0.5171(2) -0.0222(2) 0.0168(5) Uani 1 1 d . . . . .
H12 H 0.1077 0.4669 -0.0377 0.020 Uiso 1 1 calc R . . . .
C9 C 0.2974(2) 0.6673(2) 0.02429(19) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.3445 0.7176 0.0392 0.021 Uiso 1 1 calc R . . . .
C1 C 0.43781(19) 0.38930(18) 0.14911(18) 0.0122(5) Uani 1 1 d . . . . .
C7 C 0.2657(2) 0.50246(17) 0.02169(18) 0.0118(5) Uani 1 1 d . . . . .
C8 C 0.3367(2) 0.5776(2) 0.04459(19) 0.0153(5) Uani 1 1 d . . . . .
H8 H 0.4105 0.5676 0.0735 0.018 Uiso 1 1 calc R . . . .


_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 I1 2.6109(2) . ?
Pt1 I1 2.60205(19) 3_766 ?
Pt1 I2 2.5930(2) . ?
Pt1 I3 2.6004(2) . ?
I1 Pt1 2.60196(19) 3_766 ?
P1 C13 1.791(3) . ?
P1 C19 1.793(3) . ?
P1 C1 1.798(2) . ?
P1 C7 1.799(3) . ?
C13 C14 1.406(4) . ?
C13 C18 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.391(4) . ?
C21 C22 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.402(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C19 C24 1.404(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(4) . ?
C4 C5 1.383(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(3) . ?
C2 C1 1.393(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.399(4) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.394(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C11 C12 1.384(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.401(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.396(4) . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C12 C7 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(4) . ?
C7 C8 1.393(4) . ?
C8 H8 0.9300 . ?

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
I1 Pt1 I1 85.347(6) 3_766 . ?
I2 Pt1 I1 90.869(6) . . ?
I2 Pt1 I1 176.216(7) . 3_766 ?
I2 Pt1 I3 92.241(7) . . ?
I3 Pt1 I1 91.541(7) . 3_766 ?
I3 Pt1 I1 176.617(7) . . ?
Pt1 I1 Pt1 94.652(6) 3_766 . ?
C13 P1 C19 107.11(12) . . ?
C13 P1 C1 110.69(12) . . ?
C13 P1 C7 111.26(12) . . ?
C19 P1 C1 109.62(11) . . ?
C19 P1 C7 110.17(12) . . ?
C1 P1 C7 107.99(12) . . ?
C14 C13 P1 118.6(2) . . ?
C18 C13 P1 121.5(2) . . ?
C18 C13 C14 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C20 C19 P1 118.32(19) . . ?
C20 C19 C24 120.6(2) . . ?
C24 C19 P1 121.1(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 118.9(2) . . ?
C23 C24 H24 120.5 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C1 119.1(2) . . ?
C1 C6 H6 120.5 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C7 C12 H12 120.2 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C2 C1 P1 121.3(2) . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 P1 118.36(19) . . ?
C12 C7 P1 119.5(2) . . ?
C8 C7 P1 120.30(19) . . ?
C8 C7 C12 120.2(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
