# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ph3PCH2I_OTf
_database_code_depnum_ccdc_archive 'CCDC 1989400'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-21
_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         'C19 H17 I P, C F3 O3 S'
_chemical_formula_sum            'C20 H17 F3 I O3 P S'
_chemical_formula_weight         552.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 C17 P I F3 S O3'
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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                   10.4024(3)
_cell_length_b                   15.8557(5)
_cell_length_c                   12.7928(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.894(2)
_cell_angle_gamma                90
_cell_volume                     2090.02(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7490
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83310
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10364
_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         27.498
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -38.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -38.0000  -90.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0205178000
_diffrn_orient_matrix_UB_12      -0.0267505000
_diffrn_orient_matrix_UB_13      -0.0389371000
_diffrn_orient_matrix_UB_21      -0.0615897000
_diffrn_orient_matrix_UB_22      -0.0200783000
_diffrn_orient_matrix_UB_23      -0.0067764000
_diffrn_orient_matrix_UB_31      -0.0230191000
_diffrn_orient_matrix_UB_32      0.0297078000
_diffrn_orient_matrix_UB_33      -0.0395941000
_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                4172
_reflns_number_total             4806
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.069
_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)+(0.0232P)²+0.3655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_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
I1 I 0.72417(2) 0.71818(2) 0.97788(2) 0.02132(6) Uani 1 1 d . . . . .
P1 P 0.42373(5) 0.70851(3) 0.85889(4) 0.01001(11) Uani 1 1 d . . . . .
C1 C 0.5395(2) 0.65664(14) 0.95516(16) 0.0130(4) Uani 1 1 d . . . . .
H1A H 0.5511 0.5978 0.9323 0.016 Uiso 1 1 calc R . . . .
H1B H 0.5046 0.6547 1.0233 0.016 Uiso 1 1 calc R . . . .
C2 C 0.2700(2) 0.65644(13) 0.86030(16) 0.0116(4) Uani 1 1 d . . . . .
C3 C 0.2606(2) 0.57939(14) 0.91143(16) 0.0138(4) Uani 1 1 d . . . . .
H3 H 0.3364 0.5516 0.9443 0.017 Uiso 1 1 calc R . . . .
C4 C 0.1389(2) 0.54391(14) 0.91361(17) 0.0177(5) Uani 1 1 d . . . . .
H4 H 0.1316 0.4913 0.9478 0.021 Uiso 1 1 calc R . . . .
C5 C 0.0279(2) 0.58467(15) 0.86618(17) 0.0178(5) Uani 1 1 d . . . . .
H5 H -0.0549 0.5602 0.8690 0.021 Uiso 1 1 calc R . . . .
C6 C 0.0373(2) 0.66094(15) 0.81480(17) 0.0170(5) Uani 1 1 d . . . . .
H6 H -0.0389 0.6883 0.7818 0.020 Uiso 1 1 calc R . . . .
C7 C 0.1579(2) 0.69734(14) 0.81159(17) 0.0145(5) Uani 1 1 d . . . . .
H7 H 0.1646 0.7497 0.7766 0.017 Uiso 1 1 calc R . . . .
C8 C 0.4728(2) 0.70044(13) 0.73025(16) 0.0118(4) Uani 1 1 d . . . . .
C9 C 0.4269(2) 0.63304(13) 0.66573(16) 0.0129(4) Uani 1 1 d . . . . .
H9 H 0.3673 0.5939 0.6884 0.015 Uiso 1 1 calc R . . . .
C10 C 0.4693(2) 0.62357(14) 0.56805(17) 0.0149(5) Uani 1 1 d . . . . .
H10 H 0.4388 0.5776 0.5239 0.018 Uiso 1 1 calc R . . . .
C11 C 0.5556(2) 0.68073(15) 0.53456(18) 0.0183(5) Uani 1 1 d . . . . .
H11 H 0.5826 0.6745 0.4670 0.022 Uiso 1 1 calc R . . . .
C12 C 0.6026(2) 0.74721(15) 0.59952(19) 0.0201(5) Uani 1 1 d . . . . .
H12 H 0.6628 0.7859 0.5767 0.024 Uiso 1 1 calc R . . . .
C13 C 0.5620(2) 0.75727(15) 0.69765(18) 0.0167(5) Uani 1 1 d . . . . .
H13 H 0.5945 0.8025 0.7424 0.020 Uiso 1 1 calc R . . . .
C14 C 0.4027(2) 0.81617(13) 0.89643(17) 0.0118(4) Uani 1 1 d . . . . .
C15 C 0.4017(2) 0.83293(14) 1.00348(17) 0.0151(5) Uani 1 1 d . . . . .
H15 H 0.4207 0.7895 1.0545 0.018 Uiso 1 1 calc R . . . .
C16 C 0.3727(2) 0.91387(14) 1.03435(18) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.3721 0.9258 1.1070 0.021 Uiso 1 1 calc R . . . .
C17 C 0.3449(2) 0.97708(15) 0.96082(19) 0.0191(5) Uani 1 1 d . . . . .
H17 H 0.3246 1.0321 0.9830 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3463(2) 0.96046(15) 0.85445(18) 0.0191(5) Uani 1 1 d . . . . .
H18 H 0.3278 1.0042 0.8039 0.023 Uiso 1 1 calc R . . . .
C19 C 0.3748(2) 0.87973(14) 0.82181(18) 0.0166(5) Uani 1 1 d . . . . .
H19 H 0.3752 0.8681 0.7490 0.020 Uiso 1 1 calc R . . . .
S1A S 0.54205(5) 0.41699(3) 0.77880(4) 0.01335(12) Uani 1 1 d . . . . .
F1A F 0.79206(13) 0.43901(9) 0.83720(11) 0.0239(3) Uani 1 1 d . . . . .
F2A F 0.70110(14) 0.53789(8) 0.73785(11) 0.0260(3) Uani 1 1 d . . . . .
F3A F 0.74012(14) 0.41722(9) 0.67046(11) 0.0271(3) Uani 1 1 d . . . . .
O1A O 0.46298(16) 0.42673(11) 0.67876(13) 0.0229(4) Uani 1 1 d . . . . .
O2A O 0.56769(16) 0.33097(9) 0.81350(13) 0.0194(4) Uani 1 1 d . . . . .
O3A O 0.51213(16) 0.47303(10) 0.86115(12) 0.0203(4) Uani 1 1 d . . . . .
C1A C 0.7012(2) 0.45460(14) 0.75423(17) 0.0159(5) 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
I1 C1 2.139(2) . ?
P1 C1 1.799(2) . ?
P1 C2 1.802(2) . ?
P1 C8 1.793(2) . ?
P1 C14 1.795(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.387(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.388(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.391(3) . ?
S1A O1A 1.4315(17) . ?
S1A O2A 1.4477(16) . ?
S1A O3A 1.4445(16) . ?
S1A C1A 1.827(2) . ?
F1A C1A 1.344(3) . ?
F2A C1A 1.337(2) . ?
F3A C1A 1.335(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C2 107.17(10) . . ?
C8 P1 C1 110.35(10) . . ?
C8 P1 C2 109.95(10) . . ?
C8 P1 C14 111.96(10) . . ?
C14 P1 C1 110.27(10) . . ?
C14 P1 C2 106.96(10) . . ?
P1 C1 I1 112.88(10) . . ?
C3 C2 P1 121.68(17) . . ?
C3 C2 C7 120.3(2) . . ?
C7 C2 P1 117.93(16) . . ?
C4 C3 C2 119.1(2) . . ?
C5 C4 C3 120.6(2) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C7 120.0(2) . . ?
C6 C7 C2 119.6(2) . . ?
C9 C8 P1 118.74(16) . . ?
C9 C8 C13 120.32(19) . . ?
C13 C8 P1 120.81(16) . . ?
C10 C9 C8 119.4(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C12 120.1(2) . . ?
C13 C12 C11 120.2(2) . . ?
C12 C13 C8 119.5(2) . . ?
C15 C14 P1 117.45(16) . . ?
C19 C14 P1 121.81(16) . . ?
C19 C14 C15 120.4(2) . . ?
C16 C15 C14 119.1(2) . . ?
C17 C16 C15 120.8(2) . . ?
C16 C17 C18 120.1(2) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C19 C14 119.6(2) . . ?
O1A S1A O2A 115.77(10) . . ?
O1A S1A O3A 115.52(10) . . ?
O1A S1A C1A 103.53(10) . . ?
O2A S1A C1A 103.13(10) . . ?
O3A S1A O2A 113.89(9) . . ?
O3A S1A C1A 102.47(10) . . ?
F1A C1A S1A 111.10(15) . . ?
F2A C1A S1A 111.62(15) . . ?
F2A C1A F1A 106.89(18) . . ?
F3A C1A S1A 112.04(16) . . ?
F3A C1A F1A 107.10(18) . . ?
F3A C1A F2A 107.83(17) . . ?

_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_Ph3PCH2I_PtCl4
_database_code_depnum_ccdc_archive 'CCDC 1989401'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-21
_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         'Cl4 Pt, 2(C19 H17 I P)'
_chemical_formula_sum            'C38 H34 Cl4 I2 P2 Pt'
_chemical_formula_weight         1143.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 I2 N2 O2 Pt'
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'
Cl Cl 0.1484 0.1585 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3265(6)
_cell_length_b                   13.0690(3)
_cell_length_c                   18.5735(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.538(4)
_cell_angle_gamma                90
_cell_volume                     3870.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0160
_cell_measurement_theta_min      2.9590
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    5.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70290
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   13.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   48.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -25.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   36.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   19.0000 -150.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0205631000
_diffrn_orient_matrix_UB_12      0.0479617000
_diffrn_orient_matrix_UB_13      -0.0129330000
_diffrn_orient_matrix_UB_21      -0.0285579000
_diffrn_orient_matrix_UB_22      -0.0148085000
_diffrn_orient_matrix_UB_23      0.0134856000
_diffrn_orient_matrix_UB_31      0.0272382000
_diffrn_orient_matrix_UB_32      0.0205877000
_diffrn_orient_matrix_UB_33      0.0397139000
_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                7905
_reflns_number_total             8873
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.872
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.182
_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)+(0.0183P)²+23.7551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C3A(H3A), C13(H13), C12(H12), C18(H18), C10A(H10A), C5A(H5A),
 C11A(H11A), C11(H11), C7A(H7A), C10(H10), C6A(H6A), C9A(H9A), C13A(H13A),
 C19(H19), C4(H4), C9(H9), C3(H3), C7(H7), C19A(H19A), C17A(H17A), C16A(H16A),
 C15A(H15A), C18A(H18A), C15(H15), C12A(H12A), C17(H17), C6(H6), C5(H5),
 C16(H16)
;
_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 0.24542(2) 0.41960(2) 0.00258(2) 0.01764(7) Uani 1 1 d . . . . .
I1 I 0.14452(3) 0.13041(3) 0.17002(3) 0.02310(11) Uani 1 1 d . . . . .
I1A I 0.39247(3) 0.48192(4) 0.34427(3) 0.03783(14) Uani 1 1 d . . . . .
Cl4 Cl 0.24734(10) 0.54874(12) 0.09002(10) 0.0216(3) Uani 1 1 d . . . . .
Cl3 Cl 0.26679(10) 0.54084(12) -0.07683(10) 0.0208(3) Uani 1 1 d . . . . .
Cl1 Cl 0.22881(11) 0.29890(12) 0.08451(10) 0.0232(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23947(11) 0.28901(12) -0.08503(10) 0.0247(3) Uani 1 1 d . . . . .
P1A P 0.50193(11) 0.33835(13) 0.28805(10) 0.0181(3) Uani 1 1 d . . . . .
P1 P 0.01232(11) -0.00315(12) 0.20353(10) 0.0154(3) Uani 1 1 d . . . . .
C4A C 0.5343(5) 0.0645(5) 0.4005(4) 0.0252(15) Uani 1 1 d . . . . .
H4A H 0.5782 0.0158 0.4271 0.030 Uiso 1 1 calc R . . . .
C3A C 0.5475(4) 0.1526(5) 0.3680(4) 0.0208(14) Uani 1 1 d . . . . .
H3A H 0.6004 0.1651 0.3720 0.025 Uiso 1 1 calc R . . . .
C13 C -0.1065(4) -0.0498(5) 0.2503(4) 0.0200(13) Uani 1 1 d . . . . .
H13 H -0.1476 -0.0422 0.1936 0.024 Uiso 1 1 calc R . . . .
C12 C -0.1297(5) -0.0790(5) 0.3076(4) 0.0260(15) Uani 1 1 d . . . . .
H12 H -0.1872 -0.0916 0.2901 0.031 Uiso 1 1 calc R . . . .
C18 C -0.0076(5) -0.2837(5) 0.1028(4) 0.0245(15) Uani 1 1 d . . . . .
H18 H -0.0515 -0.3285 0.0671 0.029 Uiso 1 1 calc R . . . .
C10A C 0.6833(5) 0.4535(6) 0.5062(5) 0.0359(19) Uani 1 1 d . . . . .
H10A H 0.7092 0.4371 0.5634 0.043 Uiso 1 1 calc R . . . .
C5A C 0.4560(5) 0.0469(5) 0.3943(4) 0.0257(15) Uani 1 1 d . . . . .
H5A H 0.4478 -0.0130 0.4184 0.031 Uiso 1 1 calc R . . . .
C11A C 0.7052(5) 0.5423(7) 0.4819(7) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.7436 0.5887 0.5221 0.059 Uiso 1 1 calc R . . . .
C11 C -0.0708(4) -0.0901(5) 0.3900(4) 0.0238(14) Uani 1 1 d . . . . .
H11 H -0.0877 -0.1107 0.4286 0.029 Uiso 1 1 calc R . . . .
C7A C 0.4040(4) 0.2047(5) 0.3214(4) 0.0202(13) Uani 1 1 d . . . . .
H7A H 0.3598 0.2528 0.2943 0.024 Uiso 1 1 calc R . . . .
C1A C 0.4111(5) 0.4218(5) 0.2478(4) 0.0274(15) Uani 1 1 d . . . . .
H1AA H 0.3606 0.3831 0.2085 0.033 Uiso 1 1 calc R . . . .
H1AB H 0.4187 0.4790 0.2172 0.033 Uiso 1 1 calc R . . . .
C8A C 0.5880(5) 0.4092(5) 0.3648(4) 0.0251(15) Uani 1 1 d . . . . .
C10 C 0.0137(4) -0.0713(5) 0.4168(4) 0.0226(14) Uani 1 1 d . . . . .
H10 H 0.0543 -0.0782 0.4737 0.027 Uiso 1 1 calc R . . . .
C6A C 0.3903(5) 0.1153(5) 0.3537(4) 0.0252(15) Uani 1 1 d . . . . .
H6A H 0.3368 0.1014 0.3481 0.030 Uiso 1 1 calc R . . . .
C9A C 0.6246(5) 0.3877(6) 0.4491(5) 0.0333(18) Uani 1 1 d . . . . .
H9A H 0.6090 0.3277 0.4671 0.040 Uiso 1 1 calc R . . . .
C2 C -0.0676(4) 0.0656(5) 0.1173(4) 0.0180(13) Uani 1 1 d . . . . .
C1 C 0.1022(4) 0.0782(5) 0.2530(4) 0.0199(13) Uani 1 1 d . . . . .
H1A H 0.1483 0.0404 0.2993 0.024 Uiso 1 1 calc R . . . .
H1B H 0.0884 0.1382 0.2765 0.024 Uiso 1 1 calc R . . . .
C13A C 0.6122(5) 0.4978(6) 0.3395(5) 0.0343(18) Uani 1 1 d . . . . .
H13A H 0.5884 0.5125 0.2822 0.041 Uiso 1 1 calc R . . . .
C19 C -0.0257(4) -0.1884(5) 0.1221(4) 0.0220(14) Uani 1 1 d . . . . .
H19 H -0.0825 -0.1677 0.1000 0.026 Uiso 1 1 calc R . . . .
C4 C -0.1407(5) 0.1088(6) -0.0272(4) 0.0295(16) Uani 1 1 d . . . . .
H4 H -0.1561 0.0931 -0.0828 0.035 Uiso 1 1 calc R . . . .
C2A C 0.4818(4) 0.2240(5) 0.3285(4) 0.0165(12) Uani 1 1 d . . . . .
C8 C -0.0220(4) -0.0317(4) 0.2768(4) 0.0162(12) Uani 1 1 d . . . . .
C9 C 0.0382(4) -0.0424(5) 0.3598(4) 0.0183(13) Uani 1 1 d . . . . .
H9 H 0.0957 -0.0300 0.3774 0.022 Uiso 1 1 calc R . . . .
C3 C -0.0870(4) 0.0433(5) 0.0363(4) 0.0215(14) Uani 1 1 d . . . . .
H3 H -0.0641 -0.0153 0.0246 0.026 Uiso 1 1 calc R . . . .
C7 C -0.0999(4) 0.1536(5) 0.1339(4) 0.0244(15) Uani 1 1 d . . . . .
H7 H -0.0859 0.1690 0.1892 0.029 Uiso 1 1 calc R . . . .
C19A C 0.6030(5) 0.3060(5) 0.2163(5) 0.0282(16) Uani 1 1 d . . . . .
H19A H 0.6499 0.3173 0.2697 0.034 Uiso 1 1 calc R . . . .
C17A C 0.5447(6) 0.2692(6) 0.0714(5) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.5525 0.2571 0.0252 0.045 Uiso 1 1 calc R . . . .
C14A C 0.5214(5) 0.3076(5) 0.2044(4) 0.0238(15) Uani 1 1 d . . . . .
C16A C 0.4649(5) 0.2682(6) 0.0603(4) 0.0330(18) Uani 1 1 d . . . . .
H16A H 0.4186 0.2537 0.0073 0.040 Uiso 1 1 calc R . . . .
C15A C 0.4519(5) 0.2883(5) 0.1267(4) 0.0260(15) Uani 1 1 d . . . . .
H15A H 0.3968 0.2890 0.1194 0.031 Uiso 1 1 calc R . . . .
C18A C 0.6143(6) 0.2875(6) 0.1484(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.6691 0.2875 0.1548 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1220(4) -0.1541(5) 0.2089(4) 0.0189(13) Uani 1 1 d . . . . .
H15 H 0.1660 -0.1103 0.2458 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0383(4) -0.1225(5) 0.1734(4) 0.0168(13) Uani 1 1 d . . . . .
C12A C 0.6703(5) 0.5637(6) 0.3972(7) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.6866 0.6235 0.3797 0.057 Uiso 1 1 calc R . . . .
C17 C 0.0765(5) -0.3135(5) 0.1366(4) 0.0244(15) Uani 1 1 d . . . . .
H17 H 0.0896 -0.3784 0.1228 0.029 Uiso 1 1 calc R . . . .
C6 C -0.1515(5) 0.2180(5) 0.0710(5) 0.0290(16) Uani 1 1 d . . . . .
H6 H -0.1735 0.2777 0.0825 0.035 Uiso 1 1 calc R . . . .
C5 C -0.1714(5) 0.1952(6) -0.0101(5) 0.0306(16) Uani 1 1 d . . . . .
H5 H -0.2066 0.2401 -0.0538 0.037 Uiso 1 1 calc R . . . .
C16 C 0.1398(5) -0.2499(5) 0.1894(4) 0.0211(14) Uani 1 1 d . . . . .
H16 H 0.1965 -0.2717 0.2129 0.025 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 Cl4 2.3303(16) . ?
Pt1 Cl3 2.3257(15) . ?
Pt1 Cl1 2.3137(15) . ?
Pt1 Cl2 2.3233(16) . ?
I1 C1 2.149(6) . ?
I1A C1A 2.132(7) . ?
P1A C1A 1.814(7) . ?
P1A C8A 1.778(7) . ?
P1A C2A 1.791(6) . ?
P1A C14A 1.802(6) . ?
P1 C2 1.790(7) . ?
P1 C1 1.787(7) . ?
P1 C8 1.797(6) . ?
P1 C14 1.799(6) . ?
C4A C3A 1.376(9) . ?
C4A C5A 1.400(10) . ?
C3A C2A 1.410(9) . ?
C13 C12 1.381(9) . ?
C13 C8 1.395(9) . ?
C12 C11 1.378(10) . ?
C18 C19 1.382(9) . ?
C18 C17 1.402(10) . ?
C10A C11A 1.374(13) . ?
C10A C9A 1.377(10) . ?
C5A C6A 1.387(10) . ?
C11A C12A 1.404(14) . ?
C11 C10 1.396(9) . ?
C7A C6A 1.392(9) . ?
C7A C2A 1.388(9) . ?
C8A C9A 1.394(10) . ?
C8A C13A 1.401(10) . ?
C10 C9 1.391(8) . ?
C2 C3 1.395(9) . ?
C2 C7 1.396(9) . ?
C13A C12A 1.378(11) . ?
C19 C14 1.386(9) . ?
C4 C3 1.395(9) . ?
C4 C5 1.368(10) . ?
C8 C9 1.393(9) . ?
C7 C6 1.371(10) . ?
C19A C14A 1.399(10) . ?
C19A C18A 1.396(10) . ?
C17A C16A 1.372(11) . ?
C17A C18A 1.391(12) . ?
C14A C15A 1.399(10) . ?
C16A C15A 1.393(9) . ?
C15 C14 1.400(9) . ?
C15 C16 1.387(9) . ?
C17 C16 1.370(10) . ?
C6 C5 1.396(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
Cl3 Pt1 Cl4 89.95(6) . . ?
Cl1 Pt1 Cl4 89.84(6) . . ?
Cl1 Pt1 Cl3 178.14(6) . . ?
Cl1 Pt1 Cl2 89.07(6) . . ?
Cl2 Pt1 Cl4 178.17(6) . . ?
Cl2 Pt1 Cl3 91.19(6) . . ?
C8A P1A C1A 106.7(3) . . ?
C8A P1A C2A 112.5(3) . . ?
C8A P1A C14A 109.4(3) . . ?
C2A P1A C1A 109.7(3) . . ?
C2A P1A C14A 110.2(3) . . ?
C14A P1A C1A 108.1(3) . . ?
C2 P1 C8 110.1(3) . . ?
C2 P1 C14 112.4(3) . . ?
C1 P1 C2 107.6(3) . . ?
C1 P1 C8 108.2(3) . . ?
C1 P1 C14 110.9(3) . . ?
C8 P1 C14 107.5(3) . . ?
C3A C4A C5A 119.7(7) . . ?
C4A C3A C2A 119.5(6) . . ?
C12 C13 C8 119.0(6) . . ?
C11 C12 C13 121.0(6) . . ?
C19 C18 C17 119.0(6) . . ?
C11A C10A C9A 121.2(8) . . ?
C6A C5A C4A 121.4(6) . . ?
C10A C11A C12A 119.4(8) . . ?
C12 C11 C10 120.2(6) . . ?
C2A C7A C6A 120.5(6) . . ?
P1A C1A I1A 111.7(3) . . ?
C9A C8A P1A 122.7(5) . . ?
C9A C8A C13A 119.1(7) . . ?
C13A C8A P1A 117.7(6) . . ?
C9 C10 C11 119.6(6) . . ?
C5A C6A C7A 118.7(6) . . ?
C10A C9A C8A 119.9(7) . . ?
C3 C2 P1 121.4(5) . . ?
C3 C2 C7 120.0(6) . . ?
C7 C2 P1 117.7(5) . . ?
P1 C1 I1 112.8(3) . . ?
C12A C13A C8A 120.5(8) . . ?
C18 C19 C14 120.6(7) . . ?
C5 C4 C3 120.6(7) . . ?
C3A C2A P1A 118.1(5) . . ?
C7A C2A P1A 121.8(5) . . ?
C7A C2A C3A 120.1(6) . . ?
C13 C8 P1 120.7(5) . . ?
C9 C8 P1 118.5(5) . . ?
C9 C8 C13 120.7(6) . . ?
C10 C9 C8 119.5(6) . . ?
C4 C3 C2 118.8(6) . . ?
C6 C7 C2 120.5(6) . . ?
C18A C19A C14A 118.9(7) . . ?
C16A C17A C18A 121.7(7) . . ?
C19A C14A P1A 121.2(6) . . ?
C19A C14A C15A 121.3(6) . . ?
C15A C14A P1A 117.5(5) . . ?
C17A C16A C15A 120.0(7) . . ?
C16A C15A C14A 118.7(7) . . ?
C17A C18A C19A 119.3(7) . . ?
C16 C15 C14 119.2(6) . . ?
C19 C14 P1 119.2(5) . . ?
C19 C14 C15 120.0(6) . . ?
C15 C14 P1 120.3(5) . . ?
C13A C12A C11A 119.8(8) . . ?
C16 C17 C18 120.6(6) . . ?
C7 C6 C5 119.5(7) . . ?
C4 C5 C6 120.5(7) . . ?
C17 C16 C15 120.6(6) . . ?

_olex2_date_sample_data_collection 1561033871.16
_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_PPN2PtCl4_14FIB
_database_code_depnum_ccdc_archive 'CCDC 1989402'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-21
_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         'Cl4 Pt, C6 F4 I2, 2(C36 H30 N P2)'
_chemical_formula_sum            'C78 H60 Cl4 F4 I2 N2 P4 Pt'
_chemical_formula_weight         1815.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H60 P4 N2 Pt1 Cl4 I4 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'
Cl Cl 0.1484 0.1585 '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'
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                   10.8208(5)
_cell_length_b                   12.0593(6)
_cell_length_c                   14.2648(7)
_cell_angle_alpha                109.418(4)
_cell_angle_beta                 92.227(4)
_cell_angle_gamma                97.782(4)
_cell_volume                     1732.36(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0710
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74284
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.412
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -66.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621 -178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   12.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621  -93.0000   -4.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00   11.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621   93.0000  106.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   12.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   62.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -45.00   36.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   22.00   48.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   53.00   79.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   94.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000   30.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0331723000
_diffrn_orient_matrix_UB_12      0.0560110000
_diffrn_orient_matrix_UB_13      0.0308382000
_diffrn_orient_matrix_UB_21      0.0114528000
_diffrn_orient_matrix_UB_22      -0.0241724000
_diffrn_orient_matrix_UB_23      0.0379624000
_diffrn_orient_matrix_UB_31      0.0564007000
_diffrn_orient_matrix_UB_32      -0.0163282000
_diffrn_orient_matrix_UB_33      -0.0202507000
_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                8817
_reflns_number_total             10013
_reflns_odcompleteness_completeness 99.91
_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         1.599
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.045
_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)+(0.0227P)²+0.6586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A)
;
_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 1.0000 1.0000 1.0000 0.01374(4) Uani 1 2 d S T P . .
Cl1 Cl 0.91777(8) 0.99323(7) 0.84700(5) 0.02502(17) Uani 1 1 d . . . . .
Cl2 Cl 1.15980(7) 0.89973(7) 0.93049(5) 0.02345(16) Uani 1 1 d . . . . .
I1 I 0.98156(2) 0.77613(2) 0.67817(2) 0.01550(5) Uani 1 1 d . . . . .
F1 F 0.77379(15) 0.55183(16) 0.56107(13) 0.0220(4) Uani 1 1 d . . . . .
F2 F 0.78837(15) 0.33893(16) 0.42950(13) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.9922(3) 0.6136(3) 0.5689(2) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.8873(3) 0.5275(3) 0.5316(2) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.8947(3) 0.4171(3) 0.4645(2) 0.0153(6) Uani 1 1 d . . . . .
P1A P 0.66164(6) 0.34279(6) 0.78247(5) 0.01034(13) Uani 1 1 d . . . . .
P2A P 0.42798(6) 0.31062(6) 0.65969(5) 0.01088(14) Uani 1 1 d . . . . .
N1A N 0.5654(2) 0.3711(2) 0.70973(16) 0.0122(5) Uani 1 1 d . . . . .
C1A C 0.7524(2) 0.4802(2) 0.8627(2) 0.0119(5) Uani 1 1 d . . . . .
C2A C 0.7774(3) 0.5772(3) 0.8296(2) 0.0146(6) Uani 1 1 d . . . . .
H2A H 0.7452 0.5716 0.7650 0.017 Uiso 1 1 calc R . . . .
C3A C 0.8494(3) 0.6816(3) 0.8920(2) 0.0187(6) Uani 1 1 d . . . . .
H3A H 0.8660 0.7480 0.8701 0.022 Uiso 1 1 calc R . . . .
C4A C 0.8977(3) 0.6904(3) 0.9861(2) 0.0191(6) Uani 1 1 d . . . . .
H4A H 0.9473 0.7623 1.0281 0.023 Uiso 1 1 calc R . . . .
C5A C 0.8736(3) 0.5944(3) 1.0189(2) 0.0203(6) Uani 1 1 d . . . . .
H5A H 0.9070 0.6006 1.0833 0.024 Uiso 1 1 calc R . . . .
C6A C 0.8008(3) 0.4888(3) 0.9579(2) 0.0164(6) Uani 1 1 d . . . . .
H6A H 0.7840 0.4230 0.9806 0.020 Uiso 1 1 calc R . . . .
C7A C 0.7712(2) 0.2546(2) 0.7133(2) 0.0131(5) Uani 1 1 d . . . . .
C8A C 0.7641(3) 0.2239(3) 0.6098(2) 0.0181(6) Uani 1 1 d . . . . .
H8A H 0.6987 0.2449 0.5759 0.022 Uiso 1 1 calc R . . . .
C9A C 0.8532(3) 0.1622(3) 0.5562(2) 0.0227(7) Uani 1 1 d . . . . .
H9A H 0.8489 0.1413 0.4857 0.027 Uiso 1 1 calc R . . . .
C10A C 0.9479(3) 0.1316(3) 0.6060(2) 0.0242(7) Uani 1 1 d . . . . .
H10A H 1.0089 0.0897 0.5696 0.029 Uiso 1 1 calc R . . . .
C11A C 0.9542(3) 0.1616(3) 0.7088(2) 0.0227(7) Uani 1 1 d . . . . .
H11A H 1.0190 0.1395 0.7424 0.027 Uiso 1 1 calc R . . . .
C12A C 0.8669(3) 0.2236(3) 0.7628(2) 0.0180(6) Uani 1 1 d . . . . .
H12A H 0.8722 0.2449 0.8334 0.022 Uiso 1 1 calc R . . . .
C13A C 0.5885(2) 0.2729(3) 0.86396(19) 0.0126(5) Uani 1 1 d . . . . .
C14A C 0.6051(3) 0.1617(3) 0.8661(2) 0.0200(6) Uani 1 1 d . . . . .
H14A H 0.6618 0.1185 0.8249 0.024 Uiso 1 1 calc R . . . .
C15A C 0.5390(3) 0.1138(3) 0.9283(3) 0.0287(8) Uani 1 1 d . . . . .
H15A H 0.5509 0.0379 0.9301 0.034 Uiso 1 1 calc R . . . .
C16A C 0.4553(3) 0.1757(3) 0.9881(2) 0.0267(7) Uani 1 1 d . . . . .
H16A H 0.4093 0.1416 1.0299 0.032 Uiso 1 1 calc R . . . .
C17A C 0.4389(3) 0.2870(3) 0.9871(2) 0.0196(6) Uani 1 1 d . . . . .
H17A H 0.3819 0.3296 1.0283 0.024 Uiso 1 1 calc R . . . .
C18A C 0.5056(3) 0.3360(3) 0.9259(2) 0.0150(6) Uani 1 1 d . . . . .
H18A H 0.4952 0.4129 0.9258 0.018 Uiso 1 1 calc R . . . .
C19A C 0.3206(3) 0.4125(3) 0.7097(2) 0.0126(5) Uani 1 1 d . . . . .
C20A C 0.1934(3) 0.3823(3) 0.6738(2) 0.0171(6) Uani 1 1 d . . . . .
H20A H 0.1640 0.3090 0.6218 0.020 Uiso 1 1 calc R . . . .
C21A C 0.1110(3) 0.4609(3) 0.7149(2) 0.0214(7) Uani 1 1 d . . . . .
H21A H 0.0244 0.4399 0.6923 0.026 Uiso 1 1 calc R . . . .
C22A C 0.1544(3) 0.5700(3) 0.7890(2) 0.0222(7) Uani 1 1 d . . . . .
H22A H 0.0979 0.6237 0.8161 0.027 Uiso 1 1 calc R . . . .
C23A C 0.2802(3) 0.6003(3) 0.8231(2) 0.0201(6) Uani 1 1 d . . . . .
H23A H 0.3098 0.6749 0.8734 0.024 Uiso 1 1 calc R . . . .
C24A C 0.3632(3) 0.5218(3) 0.7840(2) 0.0162(6) Uani 1 1 d . . . . .
H24A H 0.4493 0.5427 0.8081 0.019 Uiso 1 1 calc R . . . .
C25A C 0.4224(3) 0.2801(3) 0.5270(2) 0.0138(5) Uani 1 1 d . . . . .
C26A C 0.3353(3) 0.1887(3) 0.4609(2) 0.0188(6) Uani 1 1 d . . . . .
H26A H 0.2781 0.1403 0.4856 0.023 Uiso 1 1 calc R . . . .
C27A C 0.3324(3) 0.1686(3) 0.3589(2) 0.0262(8) Uani 1 1 d . . . . .
H27A H 0.2741 0.1058 0.3138 0.031 Uiso 1 1 calc R . . . .
C28A C 0.4143(3) 0.2400(3) 0.3236(2) 0.0280(8) Uani 1 1 d . . . . .
H28A H 0.4115 0.2267 0.2540 0.034 Uiso 1 1 calc R . . . .
C29A C 0.5005(3) 0.3310(3) 0.3886(2) 0.0228(7) Uani 1 1 d . . . . .
H29A H 0.5563 0.3802 0.3637 0.027 Uiso 1 1 calc R . . . .
C30A C 0.5055(3) 0.3504(3) 0.4906(2) 0.0184(6) Uani 1 1 d . . . . .
H30A H 0.5657 0.4118 0.5352 0.022 Uiso 1 1 calc R . . . .
C31A C 0.3725(2) 0.1723(2) 0.6767(2) 0.0127(5) Uani 1 1 d . . . . .
C32A C 0.2888(3) 0.1643(3) 0.7470(2) 0.0148(6) Uani 1 1 d . . . . .
H32A H 0.2518 0.2315 0.7823 0.018 Uiso 1 1 calc R . . . .
C33A C 0.2595(3) 0.0584(3) 0.7652(2) 0.0193(6) Uani 1 1 d . . . . .
H33A H 0.2035 0.0536 0.8139 0.023 Uiso 1 1 calc R . . . .
C34A C 0.3114(3) -0.0405(3) 0.7129(2) 0.0203(6) Uani 1 1 d . . . . .
H34A H 0.2903 -0.1132 0.7252 0.024 Uiso 1 1 calc R . . . .
C35A C 0.3944(3) -0.0335(3) 0.6425(2) 0.0179(6) Uani 1 1 d . . . . .
H35A H 0.4297 -0.1016 0.6066 0.022 Uiso 1 1 calc R . . . .
C36A C 0.4261(3) 0.0718(3) 0.6244(2) 0.0161(6) Uani 1 1 d . . . . .
H36A H 0.4837 0.0766 0.5768 0.019 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 Cl1 2.2962(7) . ?
Pt1 Cl1 2.2962(7) 2_777 ?
Pt1 Cl2 2.3103(8) . ?
Pt1 Cl2 2.3103(8) 2_777 ?
I1 C1 2.081(3) . ?
F1 C2 1.352(3) . ?
F2 C3 1.346(3) . ?
C1 C2 1.384(4) . ?
C1 C3 1.383(4) 2_766 ?
C2 C3 1.372(4) . ?
C3 C1 1.383(4) 2_766 ?
P1A N1A 1.589(2) . ?
P1A C1A 1.798(3) . ?
P1A C7A 1.802(3) . ?
P1A C13A 1.798(3) . ?
P2A N1A 1.590(2) . ?
P2A C19A 1.799(3) . ?
P2A C25A 1.800(3) . ?
P2A C31A 1.792(3) . ?
C1A C2A 1.399(4) . ?
C1A C6A 1.401(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.386(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.386(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(4) . ?
C7A C12A 1.391(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.393(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.382(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.386(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.387(4) . ?
C13A C18A 1.401(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.383(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.387(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.382(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.382(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.405(4) . ?
C19A C24A 1.394(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.392(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.392(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.385(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.390(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(4) . ?
C25A C30A 1.386(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.392(4) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.378(5) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.383(5) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.392(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.395(4) . ?
C31A C36A 1.408(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.384(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.385(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.389(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.380(4) . ?
C36A H36A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl1 180.0 . 2_777 ?
Cl1 Pt1 Cl2 87.90(3) . 2_777 ?
Cl1 Pt1 Cl2 92.10(3) . . ?
Cl1 Pt1 Cl2 92.10(3) 2_777 2_777 ?
Cl1 Pt1 Cl2 87.90(3) 2_777 . ?
Cl2 Pt1 Cl2 180.0 . 2_777 ?
C2 C1 I1 121.4(2) . . ?
C3 C1 I1 121.7(2) 2_766 . ?
C3 C1 C2 116.8(3) 2_766 . ?
F1 C2 C1 119.7(3) . . ?
F1 C2 C3 118.5(3) . . ?
C3 C2 C1 121.8(3) . . ?
F2 C3 C1 120.0(3) . 2_766 ?
F2 C3 C2 118.5(2) . . ?
C2 C3 C1 121.4(3) . 2_766 ?
N1A P1A C1A 109.01(13) . . ?
N1A P1A C7A 110.98(13) . . ?
N1A P1A C13A 113.92(12) . . ?
C1A P1A C7A 106.48(13) . . ?
C1A P1A C13A 105.84(13) . . ?
C13A P1A C7A 110.21(13) . . ?
N1A P2A C19A 108.94(13) . . ?
N1A P2A C25A 109.84(13) . . ?
N1A P2A C31A 114.89(13) . . ?
C19A P2A C25A 108.05(13) . . ?
C31A P2A C19A 108.40(13) . . ?
C31A P2A C25A 106.48(13) . . ?
P1A N1A P2A 133.74(16) . . ?
C2A C1A P1A 120.3(2) . . ?
C2A C1A C6A 120.0(3) . . ?
C6A C1A P1A 119.7(2) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A C1A 119.4(3) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A C2A 120.7(3) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0(3) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.3(3) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A C1A 119.5(3) . . ?
C5A C6A H6A 120.3 . . ?
C8A C7A P1A 119.3(2) . . ?
C12A C7A P1A 120.5(2) . . ?
C12A C7A C8A 120.1(3) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A C7A 119.7(3) . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.8(3) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 119.9 . . ?
C9A C10A C11A 120.3(3) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.4(3) . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A H12A 120.2 . . ?
C11A C12A C7A 119.6(3) . . ?
C11A C12A H12A 120.2 . . ?
C14A C13A P1A 124.7(2) . . ?
C14A C13A C18A 119.5(3) . . ?
C18A C13A P1A 115.8(2) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.8(3) . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 119.7 . . ?
C14A C15A C16A 120.5(3) . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1(3) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.7(3) . . ?
C18A C17A H17A 120.1 . . ?
C13A C18A H18A 119.8 . . ?
C17A C18A C13A 120.4(3) . . ?
C17A C18A H18A 119.8 . . ?
C20A C19A P2A 120.1(2) . . ?
C24A C19A P2A 120.2(2) . . ?
C24A C19A C20A 119.7(3) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A C19A 119.5(3) . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A H21A 119.8 . . ?
C20A C21A C22A 120.4(3) . . ?
C22A C21A H21A 119.8 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(3) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.2(3) . . ?
C24A C23A H23A 119.9 . . ?
C19A C24A H24A 119.9 . . ?
C23A C24A C19A 120.2(3) . . ?
C23A C24A H24A 119.9 . . ?
C26A C25A P2A 121.4(2) . . ?
C30A C25A P2A 118.8(2) . . ?
C30A C25A C26A 119.7(3) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A C25A 119.9(3) . . ?
C27A C26A H26A 120.1 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 119.9(3) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 119.8 . . ?
C27A C28A C29A 120.5(3) . . ?
C29A C28A H28A 119.8 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 119.9(3) . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A C29A 120.0(3) . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A P2A 122.2(2) . . ?
C32A C31A C36A 119.5(3) . . ?
C36A C31A P2A 118.0(2) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0(3) . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 119.8 . . ?
C32A C33A C34A 120.3(3) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0(3) . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(3) . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A H36A 120.1 . . ?
C35A C36A C31A 119.7(3) . . ?
C35A C36A H36A 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
