# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a20042705a0267
_database_code_depnum_ccdc_archive 'CCDC 2113304'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
4,4'-(4,11-dipropylbenzo[5,6][1,4]dithiino[2,3-b]thianthrene-2,9-diyl)dipyridine
_chemical_formula_moiety         '2(C17 H14 N S2)'
_chemical_formula_sum            'C34 H28 N2 S4'
_chemical_formula_weight         592.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H32N2S4
_chemical_oxdiff_usercomment     BINJIPEITI
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.02800(10)
_cell_length_b                   10.8723(2)
_cell_length_c                   37.5335(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.3680(10)
_cell_angle_gamma                90
_cell_volume                     3266.51(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7491
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      75.9930
_cell_measurement_theta_min      4.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_preparation       
'diffusion of hexane into tetrahydrofuran solution'
_exptl_crystal_recrystallization_method 
'diffusion of hexane into tetrahydrofuran solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            13909
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.008
_diffrn_reflns_theta_min         4.726
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    7.50    --  -41.14  38.00  60.00   99
  2  ω    -35.00  71.00   1.00    7.50    --   41.14 -77.00-150.00  106
  3  ω     79.00 175.00   1.00   40.00    --  112.00  77.00 -90.00   96
  4  ω     45.00 145.00   1.00   40.00    --  112.00 -77.00-180.00  100
  5  ω    122.00 178.00   1.00   40.00    --  112.00 111.00  90.00   56
  6  ω     74.00 139.00   1.00   40.00    --  112.00 -30.00 120.00   65
  7  ω     88.00 152.00   1.00   40.00    --  112.00  30.00 150.00   64
  8  ω    126.00 151.00   1.00   40.00    --  112.00 178.00-180.00   25
  9  ω     37.00 110.00   1.00   40.00    --  112.00-107.00-165.00   73
 10  ω     57.00 115.00   1.00   40.00    --  112.00 178.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168549000
_diffrn_orient_matrix_UB_12      0.0621168000
_diffrn_orient_matrix_UB_13      0.0364483000
_diffrn_orient_matrix_UB_21      0.0593775000
_diffrn_orient_matrix_UB_22      0.1226661000
_diffrn_orient_matrix_UB_23      -0.0152032000
_diffrn_orient_matrix_UB_31      -0.1822703000
_diffrn_orient_matrix_UB_32      0.0342131000
_diffrn_orient_matrix_UB_33      -0.0116361000
_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                5892
_reflns_number_total             6639
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      0.967
_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)+(0.1259P)²+0.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00F,H00H), C00U(H00A,H00C), C00X(H00I,H00J), C012(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00D), C00B(H00B), C00E(H00E), C00G(H00G), C00K(H00K), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011)
2.c Idealised Me refined as rotating group:
 C013(H01F,H01G,H01H), C014(H01C,H01D,H01E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S001 S 0.58603(6) 1.17897(4) 0.43812(2) 0.03531(15) Uani 1 1 d . . . . .
S002 S -0.07736(6) 0.82332(4) 0.56341(2) 0.03528(15) Uani 1 1 d . . . . .
S003 S -0.16200(5) 1.11163(4) 0.56681(2) 0.03517(16) Uani 1 1 d . . . . .
S004 S 0.33739(5) 1.11122(4) 0.56701(2) 0.03439(16) Uani 1 1 d . . . . .
C005 C -0.0310(2) 0.92341(17) 0.52856(4) 0.0301(3) Uani 1 1 d . . . . .
C006 C 0.5345(2) 1.07806(17) 0.47211(4) 0.0298(3) Uani 1 1 d . . . . .
C007 C 0.0682(2) 0.95092(17) 0.47015(4) 0.0295(3) Uani 1 1 d . . . . .
C008 C 0.4318(2) 1.04816(17) 0.53013(4) 0.0292(3) Uani 1 1 d . . . . .
N009 N 0.1959(2) 1.2642(2) 0.75872(5) 0.0525(5) Uani 1 1 d . . . . .
C00A C 0.0381(2) 0.87495(17) 0.49870(4) 0.0319(4) Uani 1 1 d . . . . .
H00D H 0.064065 0.791693 0.497857 0.038 Uiso 1 1 calc R . . . .
C00B C 0.4659(2) 1.12548(16) 0.50216(4) 0.0313(4) Uani 1 1 d . . . . .
H00B H 0.442810 1.209103 0.503504 0.038 Uiso 1 1 calc R . . . .
C00C C 0.0753(2) 0.85453(18) 0.63118(4) 0.0316(4) Uani 1 1 d . . . . .
C00D C 0.5956(2) 0.90284(17) 0.66166(4) 0.0327(4) Uani 1 1 d . . . . .
C00E C 0.5563(2) 0.84321(18) 0.62914(4) 0.0332(4) Uani 1 1 d . . . . .
H00E H 0.582948 0.760580 0.626645 0.040 Uiso 1 1 calc R . . . .
C00F C 0.1129(2) 1.12210(16) 0.69660(4) 0.0330(4) Uani 1 1 d . . . . .
C00G C 0.1125(2) 0.92427(18) 0.66193(4) 0.0327(4) Uani 1 1 d . . . . .
H00G H 0.165657 0.886537 0.681926 0.039 Uiso 1 1 calc R . . . .
C00H C 0.6740(2) 0.83158(17) 0.69208(4) 0.0354(4) Uani 1 1 d . . . . .
C00I C 0.4772(2) 0.90694(17) 0.60044(4) 0.0308(3) Uani 1 1 d . . . . .
C00J C 0.4414(2) 1.03181(17) 0.60331(4) 0.0303(3) Uani 1 1 d . . . . .
C00K C -0.0047(2) 1.10513(17) 0.63321(4) 0.0308(4) Uani 1 1 d . . . . .
H00K H -0.026019 1.189203 0.633319 0.037 Uiso 1 1 calc R . . . .
C00L C 0.0724(2) 1.04926(17) 0.66365(4) 0.0307(3) Uani 1 1 d . . . . .
C00M C -0.0500(2) 1.03650(17) 0.60275(4) 0.0304(3) Uani 1 1 d . . . . .
C00N C -0.0119(2) 0.91130(16) 0.60149(4) 0.0295(3) Uani 1 1 d . . . . .
C00O C 0.1228(2) 0.72086(17) 0.63101(4) 0.0369(4) Uani 1 1 d . . . . .
H00F H 0.214705 0.707496 0.648893 0.044 Uiso 1 1 calc R . . . .
H00H H 0.161923 0.700694 0.607903 0.044 Uiso 1 1 calc R . . . .
N00P N 0.8254(3) 0.6907(2) 0.74884(5) 0.0603(5) Uani 1 1 d . . . . .
C00Q C 0.5583(2) 1.02786(17) 0.66445(4) 0.0339(4) Uani 1 1 d . . . . .
H00Q H 0.585048 1.068219 0.685977 0.041 Uiso 1 1 calc R . . . .
C00R C 0.0385(3) 1.23507(19) 0.70232(5) 0.0437(4) Uani 1 1 d . . . . .
H00R H -0.042189 1.265731 0.685544 0.052 Uiso 1 1 calc R . . . .
C00S C 0.4822(2) 1.09343(17) 0.63583(5) 0.0322(4) Uani 1 1 d . . . . .
C00T C 0.6337(3) 0.70846(19) 0.69677(5) 0.0453(4) Uani 1 1 d . . . . .
H00T H 0.554679 0.670194 0.681095 0.054 Uiso 1 1 calc R . . . .
C00U C 0.4424(2) 1.22812(17) 0.64062(4) 0.0377(4) Uani 1 1 d . . . . .
H00A H 0.426280 1.243418 0.665589 0.045 Uiso 1 1 calc R . . . .
H00C H 0.338519 1.247315 0.626845 0.045 Uiso 1 1 calc R . . . .
C00V C 0.7912(2) 0.88237(19) 0.71698(4) 0.0419(4) Uani 1 1 d . . . . .
H00V H 0.821912 0.964511 0.715304 0.050 Uiso 1 1 calc R . . . .
C00W C 0.2281(3) 1.0817(2) 0.72378(5) 0.0451(4) Uani 1 1 d . . . . .
H00W H 0.281395 1.006311 0.721836 0.054 Uiso 1 1 calc R . . . .
C00X C -0.0191(3) 0.6341(2) 0.63842(7) 0.0539(5) Uani 1 1 d . . . . .
H00I H -0.058623 0.654123 0.661516 0.065 Uiso 1 1 calc R . . . .
H00J H -0.110991 0.646888 0.620484 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.0837(3) 1.3021(2) 0.73284(5) 0.0515(5) Uani 1 1 d . . . . .
H00Y H 0.033080 1.378100 0.735546 0.062 Uiso 1 1 calc R . . . .
C00Z C 0.2625(3) 1.1547(2) 0.75368(5) 0.0524(5) Uani 1 1 d . . . . .
H00Z H 0.337978 1.124478 0.771588 0.063 Uiso 1 1 calc R . . . .
C010 C 0.8617(3) 0.8092(2) 0.74433(6) 0.0535(5) Uani 1 1 d . . . . .
H010 H 0.939721 0.845230 0.760706 0.064 Uiso 1 1 calc R . . . .
C011 C 0.7120(3) 0.6437(2) 0.72485(6) 0.0562(5) Uani 1 1 d . . . . .
H011 H 0.683660 0.561305 0.727223 0.067 Uiso 1 1 calc R . . . .
C012 C 0.5782(3) 1.3124(2) 0.62905(8) 0.0572(6) Uani 1 1 d . . . . .
H01A H 0.595268 1.296715 0.604145 0.069 Uiso 1 1 calc R . . . .
H01B H 0.681893 1.294105 0.643022 0.069 Uiso 1 1 calc R . . . .
C013 C 0.0315(4) 0.4999(2) 0.63827(10) 0.0796(9) Uani 1 1 d . . . . .
H01F H 0.116540 0.485188 0.657192 0.119 Uiso 1 1 calc GR . . . .
H01G H 0.074062 0.480024 0.615754 0.119 Uiso 1 1 calc GR . . . .
H01H H -0.063930 0.449366 0.641783 0.119 Uiso 1 1 calc GR . . . .
C014 C 0.5357(4) 1.4475(2) 0.63361(11) 0.0821(9) Uani 1 1 d . . . . .
H01C H 0.434926 1.466621 0.619272 0.123 Uiso 1 1 calc GR . . . .
H01D H 0.625436 1.497356 0.626180 0.123 Uiso 1 1 calc GR . . . .
H01E H 0.519951 1.463668 0.658273 0.123 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
S001 C006 1.7556(17) . ?
S001 C00I 1.7643(17) 3_676 ?
S002 C005 1.7629(17) . ?
S002 C00N 1.7662(17) . ?
S003 C007 1.7642(17) 3_576 ?
S003 C00M 1.7640(17) . ?
S004 C008 1.7667(17) . ?
S004 C00J 1.7680(17) . ?
C005 C007 1.400(3) 3_576 ?
C005 C00A 1.392(2) . ?
C006 C008 1.402(3) 3_676 ?
C006 C00B 1.391(2) . ?
C007 C00A 1.389(2) . ?
C008 C00B 1.389(2) . ?
N009 C00Y 1.338(3) . ?
N009 C00Z 1.325(3) . ?
C00A H00D 0.9300 . ?
C00B H00B 0.9300 . ?
C00C C00G 1.394(2) . ?
C00C C00N 1.412(2) . ?
C00C C00O 1.502(3) . ?
C00D C00E 1.397(2) . ?
C00D C00H 1.480(2) . ?
C00D C00Q 1.397(3) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.392(2) . ?
C00F C00L 1.484(2) . ?
C00F C00R 1.390(3) . ?
C00F C00W 1.394(2) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.399(3) . ?
C00H C00T 1.391(3) . ?
C00H C00V 1.389(3) . ?
C00I C00J 1.394(3) . ?
C00J C00S 1.409(2) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.396(2) . ?
C00K C00M 1.390(2) . ?
C00M C00N 1.397(3) . ?
C00O H00F 0.9700 . ?
C00O H00H 0.9700 . ?
C00O C00X 1.520(3) . ?
N00P C010 1.335(3) . ?
N00P C011 1.332(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.391(3) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.382(3) . ?
C00S C00U 1.513(3) . ?
C00T H00T 0.9300 . ?
C00T C011 1.379(3) . ?
C00U H00A 0.9700 . ?
C00U H00C 0.9700 . ?
C00U C012 1.513(3) . ?
C00V H00V 0.9300 . ?
C00V C010 1.385(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.385(3) . ?
C00X H00I 0.9700 . ?
C00X H00J 0.9700 . ?
C00X C013 1.515(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C014 1.520(3) . ?
C013 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C014 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 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
C006 S001 C00I 101.31(8) . 3_676 ?
C005 S002 C00N 101.51(8) . . ?
C00M S003 C007 101.52(8) . 3_576 ?
C008 S004 C00J 102.03(8) . . ?
C007 C005 S002 121.27(13) 3_576 . ?
C00A C005 S002 118.92(14) . . ?
C00A C005 C007 119.76(16) . 3_576 ?
C008 C006 S001 120.72(13) 3_676 . ?
C00B C006 S001 119.15(14) . . ?
C00B C006 C008 120.07(16) . 3_676 ?
C005 C007 S003 120.55(13) 3_576 3_576 ?
C00A C007 S003 119.16(14) . 3_576 ?
C00A C007 C005 120.23(16) . 3_576 ?
C006 C008 S004 121.52(13) 3_676 . ?
C00B C008 S004 118.59(14) . . ?
C00B C008 C006 119.82(16) . 3_676 ?
C00Z N009 C00Y 115.43(18) . . ?
C005 C00A H00D 120.0 . . ?
C007 C00A C005 120.00(17) . . ?
C007 C00A H00D 120.0 . . ?
C006 C00B H00B 119.9 . . ?
C008 C00B C006 120.10(17) . . ?
C008 C00B H00B 119.9 . . ?
C00G C00C C00N 118.52(17) . . ?
C00G C00C C00O 119.41(16) . . ?
C00N C00C C00O 122.02(16) . . ?
C00E C00D C00H 119.06(17) . . ?
C00E C00D C00Q 118.78(16) . . ?
C00Q C00D C00H 122.16(15) . . ?
C00D C00E H00E 119.9 . . ?
C00I C00E C00D 120.30(17) . . ?
C00I C00E H00E 119.9 . . ?
C00R C00F C00L 122.06(16) . . ?
C00R C00F C00W 115.75(16) . . ?
C00W C00F C00L 122.19(17) . . ?
C00C C00G H00G 119.0 . . ?
C00C C00G C00L 122.06(16) . . ?
C00L C00G H00G 119.0 . . ?
C00T C00H C00D 120.79(17) . . ?
C00V C00H C00D 122.50(17) . . ?
C00V C00H C00T 116.70(17) . . ?
C00E C00I S001 117.19(14) . 3_676 ?
C00E C00I C00J 120.62(15) . . ?
C00J C00I S001 122.08(13) . 3_676 ?
C00I C00J S004 120.28(13) . . ?
C00I C00J C00S 119.65(16) . . ?
C00S C00J S004 120.02(14) . . ?
C00L C00K H00K 119.6 . . ?
C00M C00K H00K 119.6 . . ?
C00M C00K C00L 120.74(17) . . ?
C00G C00L C00F 121.34(15) . . ?
C00K C00L C00F 120.35(16) . . ?
C00K C00L C00G 118.30(15) . . ?
C00K C00M S003 117.81(14) . . ?
C00K C00M C00N 120.45(15) . . ?
C00N C00M S003 121.71(13) . . ?
C00C C00N S002 120.05(14) . . ?
C00M C00N S002 120.19(12) . . ?
C00M C00N C00C 119.73(15) . . ?
C00C C00O H00F 108.8 . . ?
C00C C00O H00H 108.8 . . ?
C00C C00O C00X 113.92(16) . . ?
H00F C00O H00H 107.7 . . ?
C00X C00O H00F 108.8 . . ?
C00X C00O H00H 108.8 . . ?
C011 N00P C010 115.42(19) . . ?
C00D C00Q H00Q 119.2 . . ?
C00S C00Q C00D 121.64(16) . . ?
C00S C00Q H00Q 119.2 . . ?
C00F C00R H00R 119.8 . . ?
C00Y C00R C00F 120.32(18) . . ?
C00Y C00R H00R 119.8 . . ?
C00J C00S C00U 121.74(16) . . ?
C00Q C00S C00J 118.99(17) . . ?
C00Q C00S C00U 119.26(16) . . ?
C00H C00T H00T 120.3 . . ?
C011 C00T C00H 119.4(2) . . ?
C011 C00T H00T 120.3 . . ?
C00S C00U H00A 109.0 . . ?
C00S C00U H00C 109.0 . . ?
C00S C00U C012 112.88(16) . . ?
H00A C00U H00C 107.8 . . ?
C012 C00U H00A 109.0 . . ?
C012 C00U H00C 109.0 . . ?
C00H C00V H00V 120.4 . . ?
C010 C00V C00H 119.2(2) . . ?
C010 C00V H00V 120.4 . . ?
C00F C00W H00W 120.3 . . ?
C00Z C00W C00F 119.5(2) . . ?
C00Z C00W H00W 120.3 . . ?
C00O C00X H00I 109.0 . . ?
C00O C00X H00J 109.0 . . ?
H00I C00X H00J 107.8 . . ?
C013 C00X C00O 113.1(2) . . ?
C013 C00X H00I 109.0 . . ?
C013 C00X H00J 109.0 . . ?
N009 C00Y C00R 124.0(2) . . ?
N009 C00Y H00Y 118.0 . . ?
C00R C00Y H00Y 118.0 . . ?
N009 C00Z C00W 125.0(2) . . ?
N009 C00Z H00Z 117.5 . . ?
C00W C00Z H00Z 117.5 . . ?
N00P C010 C00V 124.6(2) . . ?
N00P C010 H010 117.7 . . ?
C00V C010 H010 117.7 . . ?
N00P C011 C00T 124.7(2) . . ?
N00P C011 H011 117.7 . . ?
C00T C011 H011 117.7 . . ?
C00U C012 H01A 109.1 . . ?
C00U C012 H01B 109.1 . . ?
C00U C012 C014 112.3(2) . . ?
H01A C012 H01B 107.9 . . ?
C014 C012 H01A 109.1 . . ?
C014 C012 H01B 109.1 . . ?
C00X C013 H01F 109.5 . . ?
C00X C013 H01G 109.5 . . ?
C00X C013 H01H 109.5 . . ?
H01F C013 H01G 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C012 C014 H01C 109.5 . . ?
C012 C014 H01D 109.5 . . ?
C012 C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.816 0.000 0.000 226.1 0.2 ?
2 -0.255 0.500 0.500 226.1 0.2 ?


_olex2_submission_original_sample_id L1
_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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# 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_exp_786_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2113306'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C186 H108 F12 N4 O12 P4 Pt2 S12'
_chemical_formula_moiety         ?
_chemical_formula_weight         3717.54
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.3955(6)
_cell_length_b                   17.1804(3)
_cell_length_c                   35.9313(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.070(2)
_cell_angle_gamma                90
_cell_volume                     23088.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19562
_cell_measurement_theta_min      4.3290
_cell_measurement_theta_max      75.5300
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             7456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  37.00   1.00   20.00    --  -41.14   0.00 -60.00  122
  2  ω     27.00  85.00   1.00   20.00    --   41.14-125.00-120.00   58
  3  ω     34.00  78.00   1.00   20.00    --   41.14-125.00  90.00   44
  4  ω     37.00 109.00   1.00   80.00    --  112.00 -94.00  60.00   72
  5  ω     45.00  70.00   1.00   80.00    --  112.00-125.00-150.00   25
  6  ω     33.00 105.00   1.00   80.00    --  112.00 -94.00 -90.00   72
  7  ω     72.00 141.00   1.00   80.00    --  112.00 -61.00  30.00   69
  8  ω    125.00 174.00   1.00   80.00    --  112.00  93.00 140.00   49
  9  ω     81.00 175.00   1.00   80.00    --  112.00  15.00 150.00   94
 10  ω    107.00 174.00   1.00   80.00    --  112.00  45.00  30.00   67
 11  ω     32.00  64.00   1.00   40.00    --   41.14-125.00-180.00   32
 12  ω     44.00  70.00   1.00  160.00    --  112.00-125.00-150.00   26
 13  ω     45.00  71.00   1.00  160.00    --  112.00-125.00 -90.00   26
 14  ω   -115.00 -17.00   1.00   40.00    --  -41.14 -38.00-150.00   98
;
_diffrn_reflns_number            47273
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_theta_min         3.612
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20276
_reflns_number_gt                13601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+820.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20276
_refine_ls_number_parameters     1365
_refine_ls_number_restraints     14006
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1267
_refine_ls_wR_factor_ref         0.3249
_refine_ls_wR_factor_gt          0.3068
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.208
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.30524(2) 0.82878(4) 0.34526(2) 0.0522(2) Uani 1 1 d . . . . .
C1_1 C 0.2477(3) 0.8626(7) 0.4018(2) 0.069(3) Uani 1 1 d G U . . .
C2_1 C 0.2595(3) 0.9308(6) 0.4215(3) 0.080(4) Uani 1 1 d G U . . .
H2_1 H 0.267622 0.971924 0.408911 0.096 Uiso 1 1 calc R U . . .
C3_1 C 0.2593(3) 0.9374(7) 0.4600(3) 0.095(4) Uani 1 1 d G U . . .
H3_1 H 0.267274 0.982965 0.473177 0.114 Uiso 1 1 calc R U . . .
C4_1 C 0.2473(3) 0.8758(9) 0.4789(2) 0.099(4) Uani 1 1 d G U . . .
H4_1 H 0.247131 0.880264 0.504614 0.118 Uiso 1 1 calc R U . . .
C5_1 C 0.2354(3) 0.8077(7) 0.4592(3) 0.097(4) Uani 1 1 d G U . . .
H5_1 H 0.227336 0.766521 0.471784 0.116 Uiso 1 1 calc R U . . .
C6_1 C 0.2356(3) 0.8011(6) 0.4207(3) 0.080(4) Uani 1 1 d G U . . .
H6_1 H 0.227683 0.755479 0.407517 0.096 Uiso 1 1 calc R U . . .
C7_1 C 0.2304(4) 0.9444(8) 0.3326(4) 0.058(3) Uani 1 1 d . U . . .
H7A_1 H 0.207069 0.951865 0.338302 0.070 Uiso 1 1 calc R U . . .
H7B_1 H 0.245752 0.986562 0.344453 0.070 Uiso 1 1 calc R U . . .
C8_1 C 0.2266(4) 0.9470(8) 0.2888(4) 0.056(3) Uani 1 1 d . U . . .
H8A_1 H 0.214682 0.899886 0.277682 0.067 Uiso 1 1 calc R U . . .
H8B_1 H 0.211411 0.990657 0.278487 0.067 Uiso 1 1 calc R U . . .
C9_1 C 0.2615(4) 0.9546(8) 0.2765(4) 0.055(3) Uani 1 1 d . U . . .
H9A_1 H 0.275016 0.997253 0.290449 0.066 Uiso 1 1 calc R U . . .
H9B_1 H 0.256404 0.967926 0.249542 0.066 Uiso 1 1 calc R U . . .
P2_1 P 0.24903(10) 0.8521(2) 0.35288(11) 0.0565(10) Uani 1 1 d . U . . .
C10_1 C 0.2174(2) 0.7771(5) 0.3334(3) 0.063(3) Uani 1 1 d G U . . .
C11_1 C 0.1810(3) 0.7932(5) 0.3263(3) 0.069(3) Uani 1 1 d G U . . .
H11_1 H 0.173194 0.841497 0.332787 0.082 Uiso 1 1 calc R U . . .
C12_1 C 0.1563(2) 0.7370(7) 0.3096(4) 0.083(4) Uani 1 1 d G U . . .
H12_1 H 0.131994 0.747764 0.304911 0.099 Uiso 1 1 calc R U . . .
C13_1 C 0.1680(3) 0.6648(6) 0.3000(4) 0.086(4) Uani 1 1 d G U . . .
H13_1 H 0.151525 0.627231 0.288795 0.103 Uiso 1 1 calc R U . . .
C14_1 C 0.2044(3) 0.6487(5) 0.3070(4) 0.083(4) Uani 1 1 d G U . . .
H14_1 H 0.212257 0.600430 0.300555 0.099 Uiso 1 1 calc R U . . .
C15_1 C 0.2291(2) 0.7049(6) 0.3237(3) 0.071(3) Uani 1 1 d G U . . .
H15_1 H 0.253458 0.694162 0.328431 0.085 Uiso 1 1 calc R U . . .
C16_1 C 0.3260(4) 0.8913(10) 0.2629(5) 0.071(3) Uani 1 1 d . U . . .
C17_1 C 0.3424(5) 0.9632(11) 0.2682(6) 0.078(4) Uani 1 1 d . U . . .
H17_1 H 0.333596 1.002021 0.281657 0.094 Uiso 1 1 calc R U . . .
C18_1 C 0.3731(5) 0.9771(13) 0.2527(6) 0.093(4) Uani 1 1 d . U . . .
H18_1 H 0.384770 1.024801 0.257084 0.112 Uiso 1 1 calc R U . . .
C19_1 C 0.3850(6) 0.9245(15) 0.2328(7) 0.101(4) Uani 1 1 d . U . . .
H19_1 H 0.403890 0.935701 0.221389 0.121 Uiso 1 1 calc R U . . .
C20_1 C 0.3708(6) 0.8584(15) 0.2291(7) 0.104(4) Uani 1 1 d . U . . .
H20_1 H 0.381165 0.819870 0.217017 0.125 Uiso 1 1 calc R U . . .
C21_1 C 0.3399(5) 0.8390(13) 0.2422(6) 0.089(4) Uani 1 1 d . U . . .
H21_1 H 0.329248 0.790495 0.236603 0.107 Uiso 1 1 calc R U . . .
C22_1 C 0.2642(4) 0.7950(8) 0.2526(5) 0.061(3) Uani 1 1 d . U . . .
C23_1 C 0.2370(5) 0.8118(8) 0.2220(5) 0.066(3) Uani 1 1 d . U . . .
H23_1 H 0.231482 0.863395 0.215443 0.079 Uiso 1 1 calc R U . . .
C24_1 C 0.2172(5) 0.7521(9) 0.2005(5) 0.073(3) Uani 1 1 d . U . . .
H24_1 H 0.197234 0.763411 0.181174 0.088 Uiso 1 1 calc R U . . .
C25_1 C 0.2281(5) 0.6758(9) 0.2086(5) 0.075(4) Uani 1 1 d . U . . .
H25_1 H 0.215730 0.635588 0.193964 0.090 Uiso 1 1 calc R U . . .
C26_1 C 0.2567(5) 0.6588(8) 0.2376(5) 0.069(3) Uani 1 1 d . U . . .
H26_1 H 0.264018 0.607268 0.241658 0.083 Uiso 1 1 calc R U . . .
C27_1 C 0.2744(4) 0.7134(7) 0.2602(5) 0.061(3) Uani 1 1 d . U . . .
H27_1 H 0.292999 0.700194 0.280641 0.073 Uiso 1 1 calc R U . . .
P3_1 P 0.28929(10) 0.8675(2) 0.28383(11) 0.0525(9) Uani 1 1 d . U . . .
C1_2 C 0.3343(4) 0.8467(11) 0.4290(4) 0.075(4) Uani 1 1 d . U . . .
H1_2 H 0.334045 0.898969 0.422185 0.090 Uiso 1 1 calc R U . . .
C2_2 C 0.3467(4) 0.8304(11) 0.4672(5) 0.076(4) Uani 1 1 d . U . . .
H2_2 H 0.354053 0.869804 0.485046 0.091 Uiso 1 1 calc R U . . .
C3_2 C 0.3478(4) 0.7520(11) 0.4782(4) 0.067(3) Uani 1 1 d . U . . .
C4_2 C 0.3363(4) 0.6958(11) 0.4511(4) 0.068(3) Uani 1 1 d . U . . .
H4_2 H 0.336676 0.643415 0.457774 0.082 Uiso 1 1 calc R U . . .
C5_2 C 0.3241(4) 0.7194(10) 0.4130(4) 0.065(3) Uani 1 1 d . U . . .
H5_2 H 0.316480 0.680939 0.394795 0.078 Uiso 1 1 calc R U . . .
C6_2 C 0.3630(4) 0.7324(12) 0.5191(5) 0.072(3) Uani 1 1 d . U . . .
C7_2 C 0.3894(5) 0.7752(12) 0.5427(5) 0.082(4) Uani 1 1 d . U . . .
H7_2 H 0.398110 0.819554 0.533049 0.099 Uiso 1 1 calc R U . . .
C8_2 C 0.4036(5) 0.7536(12) 0.5813(5) 0.091(4) Uani 1 1 d D U . . .
C9_2 C 0.3906(5) 0.6906(13) 0.5950(5) 0.080(3) Uani 1 1 d . U . . .
C10_2 C 0.3635(4) 0.6458(12) 0.5736(4) 0.076(3) Uani 1 1 d . U . . .
C11_2 C 0.3509(4) 0.6626(12) 0.5350(4) 0.073(3) Uani 1 1 d . U . . .
H11_2 H 0.334748 0.629243 0.519525 0.087 Uiso 1 1 calc R U . . .
C12_2 C 0.4353(5) 0.8035(12) 0.6027(6) 0.112(5) Uani 1 1 d D U . . .
H12A_2 H 0.453937 0.768680 0.615889 0.134 Uiso 0.49(3) 1 calc R U P A 1
H12B_2 H 0.444812 0.831946 0.583911 0.134 Uiso 0.49(3) 1 calc R U P A 1
H12C_2 H 0.447318 0.776004 0.625610 0.134 Uiso 0.51(3) 1 calc R U P A 2
H12D_2 H 0.452252 0.809540 0.586599 0.134 Uiso 0.51(3) 1 calc R U P A 2
C13_2 C 0.4272(8) 0.862(3) 0.6319(12) 0.121(6) Uani 0.49(3) 1 d D U P A 1
H13A_2 H 0.439834 0.846590 0.657374 0.145 Uiso 0.49(3) 1 calc R U P A 1
H13B_2 H 0.436001 0.913046 0.626786 0.145 Uiso 0.49(3) 1 calc R U P A 1
C14_2 C 0.3871(9) 0.868(3) 0.6306(13) 0.141(10) Uani 0.49(3) 1 d D U P A 1
H14A_2 H 0.383172 0.904711 0.649265 0.211 Uiso 0.49(3) 1 calc R U P A 1
H14B_2 H 0.374541 0.883958 0.605654 0.211 Uiso 0.49(3) 1 calc R U P A 1
H14C_2 H 0.378372 0.817534 0.636227 0.211 Uiso 0.49(3) 1 calc R U P A 1
C13A_2 C 0.4244(12) 0.8844(19) 0.6141(12) 0.121(6) Uani 0.51(3) 1 d D U P A 2
H13C_2 H 0.399819 0.882800 0.616601 0.145 Uiso 0.51(3) 1 calc R U P A 2
H13D_2 H 0.425858 0.921207 0.594015 0.145 Uiso 0.51(3) 1 calc R U P A 2
C14A_2 C 0.4485(13) 0.912(2) 0.6518(11) 0.131(10) Uani 0.51(3) 1 d D U P A 2
H14D_2 H 0.440838 0.963004 0.657975 0.197 Uiso 0.51(3) 1 calc R U P A 2
H14E_2 H 0.446760 0.876516 0.671871 0.197 Uiso 0.51(3) 1 calc R U P A 2
H14F_2 H 0.472783 0.914899 0.649299 0.197 Uiso 0.51(3) 1 calc R U P A 2
C15_2 C 0.3833(4) 0.5196(13) 0.6192(5) 0.077(3) Uani 1 1 d . U . . .
C16_2 C 0.4095(5) 0.5600(13) 0.6413(5) 0.081(3) Uani 1 1 d . U . . .
C17_2 C 0.4408(4) 0.5258(13) 0.6643(4) 0.077(3) Uani 1 1 d . U . . .
H17_2 H 0.459843 0.555745 0.677242 0.092 Uiso 1 1 calc R U . . .
C18_2 C 0.4412(4) 0.4437(13) 0.6664(5) 0.075(3) Uani 1 1 d . U . . .
C19_2 C 0.4138(4) 0.4008(13) 0.6431(5) 0.078(3) Uani 1 1 d . U . . .
C20_2 C 0.3854(4) 0.4425(13) 0.6192(5) 0.078(3) Uani 1 1 d . U . . .
H20_2 H 0.367501 0.414587 0.602807 0.094 Uiso 1 1 calc R U . . .
C21_2 C 0.4870(4) 0.3212(12) 0.6699(5) 0.076(3) Uani 1 1 d . U . . .
C22_2 C 0.5211(4) 0.3054(10) 0.6717(5) 0.069(3) Uani 1 1 d . U . . .
H22_2 H 0.538537 0.337229 0.686391 0.083 Uiso 1 1 calc R U . . .
C23_2 C 0.5316(4) 0.2430(10) 0.6524(5) 0.069(3) Uani 1 1 d . U . . .
C24_2 C 0.5045(4) 0.1991(11) 0.6277(6) 0.078(4) Uani 1 1 d . U . . .
H24_2 H 0.510847 0.157914 0.613706 0.094 Uiso 1 1 calc R U . . .
C25_2 C 0.4687(5) 0.2173(12) 0.6242(6) 0.092(4) Uani 1 1 d D U . . .
C26_2 C 0.4599(5) 0.2786(13) 0.6446(6) 0.083(3) Uani 1 1 d . U . . .
C27_2 C 0.4425(6) 0.1686(14) 0.5944(7) 0.127(5) Uani 1 1 d D U . . .
H27A_2 H 0.425354 0.203191 0.578508 0.152 Uiso 1 1 calc R U . . .
H27B_2 H 0.455639 0.142235 0.578071 0.152 Uiso 1 1 calc R U . . .
C28_2 C 0.4221(8) 0.1078(17) 0.6128(8) 0.155(6) Uani 1 1 d D U . . .
H28A_2 H 0.432311 0.058685 0.607162 0.186 Uiso 1 1 calc R U . . .
H28B_2 H 0.398191 0.108838 0.596575 0.186 Uiso 1 1 calc R U . . .
C29_2 C 0.4157(10) 0.096(2) 0.6531(8) 0.199(10) Uani 1 1 d D U . . .
H29A_2 H 0.401270 0.049864 0.653243 0.299 Uiso 1 1 calc R U . . .
H29B_2 H 0.438178 0.089006 0.670956 0.299 Uiso 1 1 calc R U . . .
H29C_2 H 0.403492 0.139991 0.660194 0.299 Uiso 1 1 calc R U . . .
C30_2 C 0.5699(4) 0.2273(9) 0.6548(5) 0.065(3) Uani 1 1 d . U . . .
C31_2 C 0.5957(4) 0.2845(9) 0.6580(4) 0.058(3) Uani 1 1 d . U . . .
H31_2 H 0.588981 0.336380 0.659004 0.070 Uiso 1 1 calc R U . . .
C32_2 C 0.6306(4) 0.2673(8) 0.6596(4) 0.055(3) Uani 1 1 d . U . . .
H32_2 H 0.647559 0.306911 0.662757 0.066 Uiso 1 1 calc R U . . .
C33_2 C 0.6177(4) 0.1344(9) 0.6535(5) 0.065(3) Uani 1 1 d . U . . .
H33_2 H 0.625234 0.083683 0.650897 0.078 Uiso 1 1 calc R U . . .
C34_2 C 0.5818(4) 0.1499(9) 0.6542(5) 0.072(3) Uani 1 1 d . U . . .
H34_2 H 0.565905 0.108983 0.654296 0.086 Uiso 1 1 calc R U . . .
N1_2 N 0.3226(3) 0.7962(7) 0.4006(3) 0.054(3) Uani 1 1 d . U . . .
N2_2 N 0.6406(3) 0.1935(6) 0.6567(4) 0.053(2) Uani 1 1 d . U . . .
S1_2 S 0.34439(11) 0.5655(3) 0.59237(12) 0.0818(14) Uani 1 1 d . U . . .
S2_2 S 0.40882(13) 0.6639(4) 0.64401(12) 0.0892(15) Uani 1 1 d . U . . .
S3_2 S 0.41420(11) 0.2975(3) 0.64462(15) 0.0866(14) Uani 1 1 d . U . . .
S4_2 S 0.47619(11) 0.3977(3) 0.69855(12) 0.0770(13) Uani 1 1 d . U . . .
C1_3 C 0.33032(18) 0.4738(4) 0.36307(18) 0.085(3) Uani 0.745(8) 1 d DG U P B 1
F1_3 F 0.3260(3) 0.4887(7) 0.39801(15) 0.103(4) Uani 0.745(8) 1 d DG U P B 1
F2_3 F 0.36370(15) 0.4929(6) 0.3623(3) 0.113(4) Uani 0.745(8) 1 d DG U P B 1
F3_3 F 0.3267(3) 0.3978(4) 0.3570(3) 0.110(4) Uani 0.745(8) 1 d DG U P B 1
S1_3 S 0.29844(14) 0.5285(3) 0.32727(15) 0.0720(17) Uani 0.745(8) 1 d DG U P B
1
O1_3 O 0.26417(14) 0.4998(5) 0.3309(3) 0.089(4) Uani 0.745(8) 1 d DG U P B 1
O2_3 O 0.3059(2) 0.6079(3) 0.3391(3) 0.074(4) Uani 0.745(8) 1 d DG U P B 1
O3_3 O 0.3082(3) 0.5080(6) 0.29203(15) 0.083(4) Uani 0.745(8) 1 d DG U P B 1
C1_5 C 0.1611(5) 0.6423(10) 0.0887(5) 0.213(6) Uani 1 1 d D U . . .
F1_5 F 0.1286(6) 0.6756(12) 0.0819(7) 0.262(8) Uani 1 1 d D U . . .
F2_5 F 0.1664(7) 0.6165(15) 0.0556(6) 0.271(8) Uani 1 1 d D U . . .
F3_5 F 0.1846(6) 0.6929(11) 0.1070(7) 0.260(9) Uani 1 1 d D U . . .
S1_5 S 0.1617(2) 0.5629(4) 0.1218(3) 0.165(4) Uani 1 1 d D U . . .
O1_5 O 0.1491(7) 0.6003(15) 0.1524(6) 0.238(8) Uani 1 1 d D U . . .
O2_5 O 0.1360(5) 0.5106(10) 0.1011(6) 0.208(8) Uani 1 1 d D U . . .
O3_5 O 0.1957(4) 0.5312(12) 0.1326(6) 0.214(8) Uani 1 1 d D U . . .
C1_6 C 0.5739(6) 0.5885(12) 0.4821(6) 0.104(4) Uani 0.5 1 d D U P C -1
C2_6 C 0.5748(6) 0.6045(13) 0.5216(6) 0.104(4) Uani 0.5 1 d D U P C -1
C3_6 C 0.5471(6) 0.6600(16) 0.5232(6) 0.104(4) Uani 0.5 1 d D U P C -1
C4_6 C 0.5296(6) 0.6803(15) 0.4842(6) 0.105(4) Uani 0.5 1 d D U P C -1
C5_6 C 0.5455(6) 0.6342(13) 0.4590(6) 0.103(4) Uani 0.5 1 d D U P C -1
C6_6 C 0.5246(5) 0.6032(13) 0.4259(6) 0.099(4) Uani 0.5 1 d D U P C -1
C7_6 C 0.5312(5) 0.5252(12) 0.4146(7) 0.096(4) Uani 0.5 1 d D U P C -1
C8_6 C 0.5586(6) 0.4818(12) 0.4365(6) 0.094(4) Uani 0.5 1 d D U P C -1
C9_6 C 0.5801(7) 0.5134(11) 0.4714(6) 0.099(4) Uani 0.5 1 d D U P C -1
C10_6 C 0.5873(7) 0.4521(12) 0.4991(6) 0.096(4) Uani 0.5 1 d D U P C -1
C11_6 C 0.5883(7) 0.4669(12) 0.5370(6) 0.097(4) Uani 0.5 1 d D U P C -1
C12_6 C 0.5817(6) 0.5449(12) 0.5481(6) 0.101(4) Uani 0.5 1 d D U P C -1
C13_6 C 0.5610(7) 0.5394(12) 0.5767(8) 0.102(4) Uani 0.5 1 d D U P C -1
C14_6 C 0.5353(6) 0.5943(13) 0.5796(7) 0.102(4) Uani 0.5 1 d D U P C -1
C15_6 C 0.5278(6) 0.6549(15) 0.5512(7) 0.105(4) Uani 0.5 1 d D U P C -1
C16_6 C 0.4899(5) 0.6684(16) 0.5424(6) 0.103(4) Uani 0.5 1 d D U P C -1
C17_6 C 0.4730(6) 0.6862(16) 0.5051(6) 0.104(4) Uani 0.5 1 d D U P C -1
C18_6 C 0.4930(5) 0.6919(16) 0.4756(6) 0.104(4) Uani 0.5 1 d D U P C -1
C19_6 C 0.4711(6) 0.6604(16) 0.4411(6) 0.100(4) Uani 0.5 1 d D U P C -1
C20_6 C 0.4867(5) 0.6169(13) 0.4169(7) 0.099(4) Uani 0.5 1 d D U P C -1
C21_6 C 0.4699(6) 0.5466(12) 0.3992(8) 0.102(4) Uani 0.5 1 d D U P C -1
C22_6 C 0.4974(5) 0.4902(12) 0.3975(8) 0.099(4) Uani 0.5 1 d D U P C -1
C23_6 C 0.4918(5) 0.4123(13) 0.4034(8) 0.101(4) Uani 0.5 1 d D U P C -1
C24_6 C 0.5198(5) 0.3666(13) 0.4269(7) 0.100(4) Uani 0.5 1 d D U P C -1
C25_6 C 0.5528(6) 0.4003(12) 0.4429(6) 0.097(4) Uani 0.5 1 d D U P C -1
C26_6 C 0.5704(6) 0.3824(12) 0.4818(6) 0.095(4) Uani 0.5 1 d D U P C -1
C27_6 C 0.5545(6) 0.3314(14) 0.5025(6) 0.095(4) Uani 0.5 1 d D U P C -1
C28_6 C 0.5559(6) 0.3458(14) 0.5423(6) 0.093(4) Uani 0.5 1 d D U P C -1
C29_6 C 0.5720(6) 0.4132(12) 0.5586(7) 0.095(4) Uani 0.5 1 d D U P C -1
C30_6 C 0.5549(6) 0.4588(12) 0.5828(7) 0.100(4) Uani 0.5 1 d D U P C -1
C31_6 C 0.5236(6) 0.4349(12) 0.5922(8) 0.101(4) Uani 0.5 1 d D U P C -1
C32_6 C 0.4962(5) 0.4917(12) 0.5944(7) 0.100(4) Uani 0.5 1 d D U P C -1
C33_6 C 0.5018(6) 0.5697(12) 0.5881(7) 0.102(4) Uani 0.5 1 d D U P C -1
C34_6 C 0.4737(5) 0.6152(14) 0.5644(7) 0.102(4) Uani 0.5 1 d D U P C -1
C35_6 C 0.4405(6) 0.5821(13) 0.5484(6) 0.098(4) Uani 0.5 1 d D U P C -1
C36_6 C 0.4235(7) 0.5997(13) 0.5094(6) 0.097(4) Uani 0.5 1 d D U P C -1
C37_6 C 0.4388(6) 0.6523(15) 0.4887(6) 0.100(4) Uani 0.5 1 d D U P C -1
C38_6 C 0.4380(6) 0.6363(15) 0.4493(6) 0.098(4) Uani 0.5 1 d D U P C -1
C39_6 C 0.4218(7) 0.5691(12) 0.4327(7) 0.101(4) Uani 0.5 1 d D U P C -1
C40_6 C 0.4382(6) 0.5236(12) 0.4076(7) 0.103(4) Uani 0.5 1 d D U P C -1
C41_6 C 0.4324(6) 0.4426(12) 0.4137(7) 0.104(4) Uani 0.5 1 d D U P C -1
C42_6 C 0.4584(6) 0.3881(13) 0.4114(7) 0.102(4) Uani 0.5 1 d D U P C -1
C43_6 C 0.4655(6) 0.3269(15) 0.4392(6) 0.104(4) Uani 0.5 1 d D U P C -1
C44_6 C 0.5034(5) 0.3137(16) 0.4485(6) 0.101(4) Uani 0.5 1 d D U P C -1
C45_6 C 0.5203(6) 0.2974(15) 0.4858(6) 0.100(4) Uani 0.5 1 d D U P C -1
C46_6 C 0.5005(5) 0.2913(15) 0.5153(6) 0.102(4) Uani 0.5 1 d D U P C -1
C47_6 C 0.5223(6) 0.3224(14) 0.5500(6) 0.097(4) Uani 0.5 1 d D U P C -1
C48_6 C 0.5067(5) 0.3652(13) 0.5744(7) 0.099(4) Uani 0.5 1 d D U P C -1
C49_6 C 0.4689(6) 0.3790(13) 0.5650(7) 0.102(4) Uani 0.5 1 d D U P C -1
C50_6 C 0.4624(6) 0.4567(12) 0.5769(7) 0.098(4) Uani 0.5 1 d D U P C -1
C51_6 C 0.4355(6) 0.5002(12) 0.5545(6) 0.097(4) Uani 0.5 1 d D U P C -1
C52_6 C 0.4142(7) 0.4683(12) 0.5196(6) 0.102(4) Uani 0.5 1 d D U P C -1
C53_6 C 0.4072(7) 0.5297(12) 0.4921(6) 0.099(4) Uani 0.5 1 d D U P C -1
C54_6 C 0.4061(7) 0.5150(12) 0.4543(6) 0.101(4) Uani 0.5 1 d D U P C -1
C55_6 C 0.4125(7) 0.4373(12) 0.4430(6) 0.104(4) Uani 0.5 1 d D U P C -1
C56_6 C 0.4187(7) 0.3771(14) 0.4691(6) 0.106(4) Uani 0.5 1 d D U P C -1
C57_6 C 0.4467(6) 0.3223(16) 0.4677(6) 0.105(4) Uani 0.5 1 d D U P C -1
C58_6 C 0.4640(6) 0.3028(16) 0.5065(6) 0.105(4) Uani 0.5 1 d D U P C -1
C59_6 C 0.4480(6) 0.3478(14) 0.5319(6) 0.106(4) Uani 0.5 1 d D U P C -1
C60_6 C 0.4197(7) 0.3931(13) 0.5084(6) 0.106(4) Uani 0.5 1 d D U P C -1
C1_7 C 0.3100(7) 0.4676(15) 0.3695(7) 0.084(3) Uani 0.255(8) 1 d D U P B 2
F1_7 F 0.3326(10) 0.4080(18) 0.3745(11) 0.097(5) Uani 0.255(8) 1 d D U P B 2
F2_7 F 0.2767(8) 0.443(2) 0.3574(11) 0.103(7) Uani 0.255(8) 1 d D U P B 2
F3_7 F 0.3144(12) 0.508(2) 0.4020(8) 0.098(6) Uani 0.255(8) 1 d D U P B 2
S1_7 S 0.3190(5) 0.5329(9) 0.3330(5) 0.070(3) Uani 0.255(8) 1 d D U P B 2
O1_7 O 0.3566(6) 0.548(2) 0.3462(11) 0.088(6) Uani 0.255(8) 1 d D U P B 2
O2_7 O 0.3106(11) 0.488(2) 0.2988(8) 0.078(6) Uani 0.255(8) 1 d D U P B 2
O3_7 O 0.2971(10) 0.5992(17) 0.3347(12) 0.078(6) Uani 0.255(8) 1 d D U P B 2


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 N1_2 2.027(10) . ?
Pt1 N2_2 2.132(11) 5_666 ?
Pt1 P3_1 2.253(4) . ?
Pt1 P2_1 2.272(4) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 P2_1 1.781(9) . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C7_1 C8_1 1.55(2) . ?
C7_1 P2_1 1.821(13) . ?
C8_1 C9_1 1.51(2) . ?
C9_1 P3_1 1.821(12) . ?
P2_1 C10_1 1.800(9) . ?
C10_1 C11_1 1.3900 . ?
C10_1 C15_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C16_1 C21_1 1.35(3) . ?
C16_1 C17_1 1.38(2) . ?
C16_1 P3_1 1.789(19) . ?
C17_1 C18_1 1.43(3) . ?
C18_1 C19_1 1.30(3) . ?
C19_1 C20_1 1.25(3) . ?
C20_1 C21_1 1.41(3) . ?
C22_1 C23_1 1.37(2) . ?
C22_1 C27_1 1.464(19) . ?
C22_1 P3_1 1.802(15) . ?
C23_1 C24_1 1.40(2) . ?
C24_1 C25_1 1.39(2) . ?
C25_1 C26_1 1.37(2) . ?
C26_1 C27_1 1.32(2) . ?
C1_2 N1_2 1.340(19) . ?
C1_2 C2_2 1.38(2) . ?
C2_2 C3_2 1.40(3) . ?
C3_2 C4_2 1.37(2) . ?
C3_2 C6_2 1.49(2) . ?
C4_2 C5_2 1.40(2) . ?
C5_2 N1_2 1.39(2) . ?
C6_2 C7_2 1.38(3) . ?
C6_2 C11_2 1.45(3) . ?
C7_2 C8_2 1.42(2) . ?
C8_2 C9_2 1.33(3) . ?
C8_2 C12_2 1.544(10) . ?
C9_2 C10_2 1.38(3) . ?
C9_2 S2_2 1.801(17) . ?
C10_2 C11_2 1.39(2) . ?
C10_2 S1_2 1.77(2) . ?
C12_2 C13A_2 1.532(10) . ?
C12_2 C13_2 1.536(10) . ?
C13_2 C14_2 1.535(10) . ?
C13A_2 C14A_2 1.535(10) . ?
C15_2 C20_2 1.33(3) . ?
C15_2 C16_2 1.33(3) . ?
C15_2 S1_2 1.770(16) . ?
C16_2 C17_2 1.42(2) . ?
C16_2 S2_2 1.79(2) . ?
C17_2 C18_2 1.41(3) . ?
C18_2 C19_2 1.40(3) . ?
C18_2 S4_2 1.749(16) . ?
C19_2 C20_2 1.42(2) . ?
C19_2 S3_2 1.78(2) . ?
C21_2 C22_2 1.32(2) . ?
C21_2 C26_2 1.42(3) . ?
C21_2 S4_2 1.78(2) . ?
C22_2 C23_2 1.39(2) . ?
C23_2 C24_2 1.42(2) . ?
C23_2 C30_2 1.48(2) . ?
C24_2 C25_2 1.39(2) . ?
C25_2 C26_2 1.37(3) . ?
C25_2 C27_2 1.540(10) . ?
C26_2 S3_2 1.783(18) . ?
C27_2 C28_2 1.539(10) . ?
C28_2 C29_2 1.539(10) . ?
C30_2 C31_2 1.38(2) . ?
C30_2 C34_2 1.41(2) . ?
C31_2 C32_2 1.363(19) . ?
C32_2 N2_2 1.336(17) . ?
C33_2 N2_2 1.331(18) . ?
C33_2 C34_2 1.41(2) . ?
C1_3 F3_3 1.3250 . ?
C1_3 F1_3 1.3281 . ?
C1_3 F2_3 1.3292 . ?
C1_3 S1_3 1.8237 . ?
S1_3 O2_3 1.4381 . ?
S1_3 O1_3 1.4386 . ?
S1_3 O3_3 1.4425 . ?
C1_5 F3_5 1.315(14) . ?
C1_5 F2_5 1.327(14) . ?
C1_5 F1_5 1.347(14) . ?
C1_5 S1_5 1.808(16) . ?
S1_5 O3_5 1.386(12) . ?
S1_5 O2_5 1.414(12) . ?
S1_5 O1_5 1.447(13) . ?
C1_6 C9_6 1.382(14) . ?
C1_6 C2_6 1.436(13) . ?
C1_6 C5_6 1.442(13) . ?
C2_6 C12_6 1.383(14) . ?
C2_6 C3_6 1.440(13) . ?
C3_6 C15_6 1.385(14) . ?
C3_6 C4_6 1.450(13) . ?
C4_6 C18_6 1.383(14) . ?
C4_6 C5_6 1.440(13) . ?
C5_6 C6_6 1.384(14) . ?
C6_6 C20_6 1.436(13) . ?
C6_6 C7_6 1.439(13) . ?
C7_6 C8_6 1.381(14) . ?
C7_6 C22_6 1.435(13) . ?
C8_6 C9_6 1.442(13) . ?
C8_6 C25_6 1.445(13) . ?
C9_6 C10_6 1.433(13) . ?
C10_6 C11_6 1.377(14) . ?
C10_6 C26_6 1.433(13) . ?
C11_6 C12_6 1.436(13) . ?
C11_6 C29_6 1.438(13) . ?
C12_6 C13_6 1.440(13) . ?
C13_6 C14_6 1.385(14) . ?
C13_6 C30_6 1.430(13) . ?
C14_6 C15_6 1.441(13) . ?
C14_6 C33_6 1.450(13) . ?
C15_6 C16_6 1.435(13) . ?
C16_6 C17_6 1.382(14) . ?
C16_6 C34_6 1.439(13) . ?
C17_6 C37_6 1.438(13) . ?
C17_6 C18_6 1.448(13) . ?
C18_6 C19_6 1.437(13) . ?
C19_6 C20_6 1.382(14) . ?
C19_6 C38_6 1.431(13) . ?
C20_6 C21_6 1.445(13) . ?
C21_6 C40_6 1.377(14) . ?
C21_6 C22_6 1.445(13) . ?
C22_6 C23_6 1.380(15) . ?
C23_6 C24_6 1.439(13) . ?
C23_6 C42_6 1.440(13) . ?
C24_6 C25_6 1.393(14) . ?
C24_6 C44_6 1.429(13) . ?
C25_6 C26_6 1.441(13) . ?
C26_6 C27_6 1.380(14) . ?
C27_6 C28_6 1.439(13) . ?
C27_6 C45_6 1.440(13) . ?
C28_6 C29_6 1.380(14) . ?
C28_6 C47_6 1.436(13) . ?
C29_6 C30_6 1.436(13) . ?
C30_6 C31_6 1.381(14) . ?
C31_6 C48_6 1.443(13) . ?
C31_6 C32_6 1.450(13) . ?
C32_6 C33_6 1.383(14) . ?
C32_6 C50_6 1.440(13) . ?
C33_6 C34_6 1.444(13) . ?
C34_6 C35_6 1.395(15) . ?
C35_6 C36_6 1.436(13) . ?
C35_6 C51_6 1.445(13) . ?
C36_6 C37_6 1.382(14) . ?
C36_6 C53_6 1.431(13) . ?
C37_6 C38_6 1.438(13) . ?
C38_6 C39_6 1.380(14) . ?
C39_6 C54_6 1.430(13) . ?
C39_6 C40_6 1.440(13) . ?
C40_6 C41_6 1.432(13) . ?
C41_6 C42_6 1.383(14) . ?
C41_6 C55_6 1.437(13) . ?
C42_6 C43_6 1.434(13) . ?
C43_6 C57_6 1.382(14) . ?
C43_6 C44_6 1.436(13) . ?
C44_6 C45_6 1.378(14) . ?
C45_6 C46_6 1.441(13) . ?
C46_6 C58_6 1.380(14) . ?
C46_6 C47_6 1.439(13) . ?
C47_6 C48_6 1.378(14) . ?
C48_6 C49_6 1.436(13) . ?
C49_6 C59_6 1.384(14) . ?
C49_6 C50_6 1.440(13) . ?
C50_6 C51_6 1.378(14) . ?
C51_6 C52_6 1.443(13) . ?
C52_6 C60_6 1.384(14) . ?
C52_6 C53_6 1.428(13) . ?
C53_6 C54_6 1.373(14) . ?
C54_6 C55_6 1.432(13) . ?
C55_6 C56_6 1.382(14) . ?
C56_6 C60_6 1.430(13) . ?
C56_6 C57_6 1.441(13) . ?
C57_6 C58_6 1.440(13) . ?
C58_6 C59_6 1.436(13) . ?
C59_6 C60_6 1.443(13) . ?
C1_7 F2_7 1.325(15) . ?
C1_7 F1_7 1.326(15) . ?
C1_7 F3_7 1.332(15) . ?
C1_7 S1_7 1.817(17) . ?
S1_7 O2_7 1.422(14) . ?
S1_7 O3_7 1.425(14) . ?
S1_7 O1_7 1.439(14) . ?

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
N1_2 Pt1 N2_2 82.9(5) . 5_666 ?
N1_2 Pt1 P3_1 176.6(4) . . ?
N2_2 Pt1 P3_1 94.1(4) 5_666 . ?
N1_2 Pt1 P2_1 92.4(3) . . ?
N2_2 Pt1 P2_1 175.1(4) 5_666 . ?
P3_1 Pt1 P2_1 90.62(14) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 P2_1 120.5(7) . . ?
C6_1 C1_1 P2_1 119.4(7) . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C8_1 C7_1 P2_1 111.7(9) . . ?
C9_1 C8_1 C7_1 114.5(12) . . ?
C8_1 C9_1 P3_1 114.6(10) . . ?
C1_1 P2_1 C10_1 106.8(6) . . ?
C1_1 P2_1 C7_1 102.1(6) . . ?
C10_1 P2_1 C7_1 107.3(6) . . ?
C1_1 P2_1 Pt1 112.2(4) . . ?
C10_1 P2_1 Pt1 113.7(4) . . ?
C7_1 P2_1 Pt1 113.8(6) . . ?
C11_1 C10_1 C15_1 120.0 . . ?
C11_1 C10_1 P2_1 119.4(6) . . ?
C15_1 C10_1 P2_1 120.6(6) . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C14_1 C15_1 C10_1 120.0 . . ?
C21_1 C16_1 C17_1 116.6(19) . . ?
C21_1 C16_1 P3_1 121.8(15) . . ?
C17_1 C16_1 P3_1 121.5(15) . . ?
C16_1 C17_1 C18_1 119(2) . . ?
C19_1 C18_1 C17_1 121(2) . . ?
C20_1 C19_1 C18_1 119(3) . . ?
C19_1 C20_1 C21_1 124(3) . . ?
C16_1 C21_1 C20_1 120(2) . . ?
C23_1 C22_1 C27_1 118.3(14) . . ?
C23_1 C22_1 P3_1 124.0(11) . . ?
C27_1 C22_1 P3_1 117.6(11) . . ?
C22_1 C23_1 C24_1 120.8(14) . . ?
C25_1 C24_1 C23_1 118.4(16) . . ?
C26_1 C25_1 C24_1 121.0(15) . . ?
C27_1 C26_1 C25_1 122.0(14) . . ?
C26_1 C27_1 C22_1 119.2(15) . . ?
C16_1 P3_1 C22_1 104.8(8) . . ?
C16_1 P3_1 C9_1 104.0(8) . . ?
C22_1 P3_1 C9_1 105.3(7) . . ?
C16_1 P3_1 Pt1 114.5(5) . . ?
C22_1 P3_1 Pt1 113.2(5) . . ?
C9_1 P3_1 Pt1 113.9(5) . . ?
N1_2 C1_2 C2_2 127.6(18) . . ?
C1_2 C2_2 C3_2 117.2(17) . . ?
C4_2 C3_2 C2_2 119.5(15) . . ?
C4_2 C3_2 C6_2 122.2(17) . . ?
C2_2 C3_2 C6_2 118.3(16) . . ?
C3_2 C4_2 C5_2 118.1(17) . . ?
N1_2 C5_2 C4_2 124.7(15) . . ?
C7_2 C6_2 C11_2 117.2(16) . . ?
C7_2 C6_2 C3_2 124(2) . . ?
C11_2 C6_2 C3_2 119.1(16) . . ?
C6_2 C7_2 C8_2 122(2) . . ?
C9_2 C8_2 C7_2 118.6(17) . . ?
C9_2 C8_2 C12_2 125.9(18) . . ?
C7_2 C8_2 C12_2 115.2(19) . . ?
C8_2 C9_2 C10_2 123.1(16) . . ?
C8_2 C9_2 S2_2 118.2(16) . . ?
C10_2 C9_2 S2_2 118.7(17) . . ?
C9_2 C10_2 C11_2 119(2) . . ?
C9_2 C10_2 S1_2 123.3(14) . . ?
C11_2 C10_2 S1_2 117.4(16) . . ?
C10_2 C11_2 C6_2 119.6(18) . . ?
C13A_2 C12_2 C8_2 114(2) . . ?
C13_2 C12_2 C8_2 116.5(17) . . ?
C14_2 C13_2 C12_2 112.1(10) . . ?
C12_2 C13A_2 C14A_2 111.9(10) . . ?
C20_2 C15_2 C16_2 119.0(17) . . ?
C20_2 C15_2 S1_2 119.2(16) . . ?
C16_2 C15_2 S1_2 121.7(17) . . ?
C15_2 C16_2 C17_2 124(2) . . ?
C15_2 C16_2 S2_2 122.4(14) . . ?
C17_2 C16_2 S2_2 113.8(16) . . ?
C18_2 C17_2 C16_2 116.4(19) . . ?
C19_2 C18_2 C17_2 119.7(16) . . ?
C19_2 C18_2 S4_2 121.3(16) . . ?
C17_2 C18_2 S4_2 119.0(15) . . ?
C18_2 C19_2 C20_2 118(2) . . ?
C18_2 C19_2 S3_2 120.5(14) . . ?
C20_2 C19_2 S3_2 121.6(16) . . ?
C15_2 C20_2 C19_2 123(2) . . ?
C22_2 C21_2 C26_2 120.1(19) . . ?
C22_2 C21_2 S4_2 118.7(16) . . ?
C26_2 C21_2 S4_2 121.2(13) . . ?
C21_2 C22_2 C23_2 121.9(18) . . ?
C22_2 C23_2 C24_2 118.0(15) . . ?
C22_2 C23_2 C30_2 120.6(16) . . ?
C24_2 C23_2 C30_2 121.1(16) . . ?
C25_2 C24_2 C23_2 120.3(18) . . ?
C26_2 C25_2 C24_2 119.0(18) . . ?
C26_2 C25_2 C27_2 126(2) . . ?
C24_2 C25_2 C27_2 115(2) . . ?
C25_2 C26_2 C21_2 120.3(17) . . ?
C25_2 C26_2 S3_2 120.2(16) . . ?
C21_2 C26_2 S3_2 119.0(16) . . ?
C28_2 C27_2 C25_2 113(2) . . ?
C27_2 C28_2 C29_2 135(3) . . ?
C31_2 C30_2 C34_2 116.5(14) . . ?
C31_2 C30_2 C23_2 124.1(14) . . ?
C34_2 C30_2 C23_2 119.4(15) . . ?
C32_2 C31_2 C30_2 121.9(14) . . ?
N2_2 C32_2 C31_2 120.0(14) . . ?
N2_2 C33_2 C34_2 119.0(13) . . ?
C30_2 C34_2 C33_2 119.9(15) . . ?
C1_2 N1_2 C5_2 112.8(13) . . ?
C1_2 N1_2 Pt1 123.3(11) . . ?
C5_2 N1_2 Pt1 124.0(9) . . ?
C33_2 N2_2 C32_2 122.4(12) . . ?
C33_2 N2_2 Pt1 119.4(9) . 5_666 ?
C32_2 N2_2 Pt1 118.1(9) . 5_666 ?
C10_2 S1_2 C15_2 100.6(9) . . ?
C16_2 S2_2 C9_2 101.9(9) . . ?
C19_2 S3_2 C26_2 100.6(9) . . ?
C18_2 S4_2 C21_2 101.4(9) . . ?
F3_3 C1_3 F1_3 108.4 . . ?
F3_3 C1_3 F2_3 107.8 . . ?
F1_3 C1_3 F2_3 107.4 . . ?
F3_3 C1_3 S1_3 111.2 . . ?
F1_3 C1_3 S1_3 111.1 . . ?
F2_3 C1_3 S1_3 110.8 . . ?
O2_3 S1_3 O1_3 115.0 . . ?
O2_3 S1_3 O3_3 114.8 . . ?
O1_3 S1_3 O3_3 114.7 . . ?
O2_3 S1_3 C1_3 102.9 . . ?
O1_3 S1_3 C1_3 104.0 . . ?
O3_3 S1_3 C1_3 103.1 . . ?
F3_5 C1_5 F2_5 116.4(19) . . ?
F3_5 C1_5 F1_5 108.2(17) . . ?
F2_5 C1_5 F1_5 107.6(17) . . ?
F3_5 C1_5 S1_5 105.3(14) . . ?
F2_5 C1_5 S1_5 110.9(15) . . ?
F1_5 C1_5 S1_5 108.2(14) . . ?
O3_5 S1_5 O2_5 113.5(12) . . ?
O3_5 S1_5 O1_5 114.6(13) . . ?
O2_5 S1_5 O1_5 111.5(15) . . ?
O3_5 S1_5 C1_5 110.6(13) . . ?
O2_5 S1_5 C1_5 103.3(10) . . ?
O1_5 S1_5 C1_5 102.0(12) . . ?
C9_6 C1_6 C2_6 119.1(13) . . ?
C9_6 C1_6 C5_6 120.2(14) . . ?
C2_6 C1_6 C5_6 108.2(11) . . ?
C12_6 C2_6 C1_6 119.7(14) . . ?
C12_6 C2_6 C3_6 119.4(13) . . ?
C1_6 C2_6 C3_6 108.2(11) . . ?
C15_6 C3_6 C2_6 120.7(14) . . ?
C15_6 C3_6 C4_6 120.7(15) . . ?
C2_6 C3_6 C4_6 107.8(12) . . ?
C18_6 C4_6 C5_6 119.5(14) . . ?
C18_6 C4_6 C3_6 118.5(14) . . ?
C5_6 C4_6 C3_6 107.7(11) . . ?
C6_6 C5_6 C4_6 120.4(13) . . ?
C6_6 C5_6 C1_6 120.1(13) . . ?
C4_6 C5_6 C1_6 108.0(11) . . ?
C5_6 C6_6 C20_6 119.6(13) . . ?
C5_6 C6_6 C7_6 119.7(13) . . ?
C20_6 C6_6 C7_6 108.8(11) . . ?
C8_6 C7_6 C22_6 121.0(14) . . ?
C8_6 C7_6 C6_6 120.2(13) . . ?
C22_6 C7_6 C6_6 108.2(11) . . ?
C7_6 C8_6 C9_6 120.3(13) . . ?
C7_6 C8_6 C25_6 119.3(13) . . ?
C9_6 C8_6 C25_6 107.7(11) . . ?
C1_6 C9_6 C10_6 120.6(14) . . ?
C1_6 C9_6 C8_6 119.5(13) . . ?
C10_6 C9_6 C8_6 108.0(12) . . ?
C11_6 C10_6 C9_6 120.7(14) . . ?
C11_6 C10_6 C26_6 119.5(14) . . ?
C9_6 C10_6 C26_6 108.4(12) . . ?
C10_6 C11_6 C12_6 118.6(14) . . ?
C10_6 C11_6 C29_6 119.8(14) . . ?
C12_6 C11_6 C29_6 108.9(11) . . ?
C2_6 C12_6 C11_6 121.2(14) . . ?
C2_6 C12_6 C13_6 119.3(13) . . ?
C11_6 C12_6 C13_6 107.3(11) . . ?
C14_6 C13_6 C30_6 120.3(14) . . ?
C14_6 C13_6 C12_6 121.9(15) . . ?
C30_6 C13_6 C12_6 108.0(12) . . ?
C13_6 C14_6 C15_6 118.0(14) . . ?
C13_6 C14_6 C33_6 119.9(14) . . ?
C15_6 C14_6 C33_6 108.3(11) . . ?
C3_6 C15_6 C16_6 120.7(15) . . ?
C3_6 C15_6 C14_6 120.5(14) . . ?
C16_6 C15_6 C14_6 107.8(12) . . ?
C17_6 C16_6 C15_6 118.7(15) . . ?
C17_6 C16_6 C34_6 120.5(15) . . ?
C15_6 C16_6 C34_6 108.5(12) . . ?
C16_6 C17_6 C37_6 119.5(14) . . ?
C16_6 C17_6 C18_6 121.0(14) . . ?
C37_6 C17_6 C18_6 108.3(11) . . ?
C4_6 C18_6 C19_6 120.4(14) . . ?
C4_6 C18_6 C17_6 120.4(13) . . ?
C19_6 C18_6 C17_6 107.7(12) . . ?
C20_6 C19_6 C38_6 120.3(15) . . ?
C20_6 C19_6 C18_6 119.6(15) . . ?
C38_6 C19_6 C18_6 107.8(12) . . ?
C19_6 C20_6 C6_6 120.5(14) . . ?
C19_6 C20_6 C21_6 121.0(14) . . ?
C6_6 C20_6 C21_6 106.9(12) . . ?
C40_6 C21_6 C22_6 120.5(15) . . ?
C40_6 C21_6 C20_6 118.2(14) . . ?
C22_6 C21_6 C20_6 108.8(12) . . ?
C23_6 C22_6 C7_6 119.8(14) . . ?
C23_6 C22_6 C21_6 120.2(14) . . ?
C7_6 C22_6 C21_6 107.4(11) . . ?
C22_6 C23_6 C24_6 119.9(15) . . ?
C22_6 C23_6 C42_6 119.2(14) . . ?
C24_6 C23_6 C42_6 107.9(12) . . ?
C25_6 C24_6 C44_6 120.6(14) . . ?
C25_6 C24_6 C23_6 120.3(14) . . ?
C44_6 C24_6 C23_6 107.6(12) . . ?
C24_6 C25_6 C26_6 119.9(14) . . ?
C24_6 C25_6 C8_6 119.7(13) . . ?
C26_6 C25_6 C8_6 107.8(11) . . ?
C27_6 C26_6 C10_6 120.5(14) . . ?
C27_6 C26_6 C25_6 119.3(14) . . ?
C10_6 C26_6 C25_6 108.0(11) . . ?
C26_6 C27_6 C28_6 120.4(13) . . ?
C26_6 C27_6 C45_6 120.4(14) . . ?
C28_6 C27_6 C45_6 108.1(11) . . ?
C29_6 C28_6 C47_6 119.3(15) . . ?
C29_6 C28_6 C27_6 118.6(15) . . ?
C47_6 C28_6 C27_6 108.1(12) . . ?
C28_6 C29_6 C30_6 119.5(14) . . ?
C28_6 C29_6 C11_6 121.2(14) . . ?
C30_6 C29_6 C11_6 107.0(11) . . ?
C31_6 C30_6 C13_6 120.4(14) . . ?
C31_6 C30_6 C29_6 122.0(14) . . ?
C13_6 C30_6 C29_6 108.7(12) . . ?
C30_6 C31_6 C48_6 117.7(15) . . ?
C30_6 C31_6 C32_6 119.7(15) . . ?
C48_6 C31_6 C32_6 109.0(12) . . ?
C33_6 C32_6 C50_6 119.4(14) . . ?
C33_6 C32_6 C31_6 120.1(14) . . ?
C50_6 C32_6 C31_6 106.8(11) . . ?
C32_6 C33_6 C34_6 119.8(15) . . ?
C32_6 C33_6 C14_6 119.6(13) . . ?
C34_6 C33_6 C14_6 107.3(12) . . ?
C35_6 C34_6 C16_6 120.0(14) . . ?
C35_6 C34_6 C33_6 121.0(14) . . ?
C16_6 C34_6 C33_6 108.1(12) . . ?
C34_6 C35_6 C36_6 119.1(14) . . ?
C34_6 C35_6 C51_6 118.3(14) . . ?
C36_6 C35_6 C51_6 107.9(11) . . ?
C37_6 C36_6 C53_6 120.8(14) . . ?
C37_6 C36_6 C35_6 120.6(15) . . ?
C53_6 C36_6 C35_6 107.7(12) . . ?
C36_6 C37_6 C38_6 119.3(15) . . ?
C36_6 C37_6 C17_6 120.2(14) . . ?
C38_6 C37_6 C17_6 107.2(12) . . ?
C39_6 C38_6 C19_6 119.2(15) . . ?
C39_6 C38_6 C37_6 119.5(15) . . ?
C19_6 C38_6 C37_6 109.0(12) . . ?
C38_6 C39_6 C54_6 120.9(14) . . ?
C38_6 C39_6 C40_6 120.5(14) . . ?
C54_6 C39_6 C40_6 106.5(11) . . ?
C21_6 C40_6 C41_6 119.2(14) . . ?
C21_6 C40_6 C39_6 120.9(14) . . ?
C41_6 C40_6 C39_6 109.1(12) . . ?
C42_6 C41_6 C40_6 120.6(14) . . ?
C42_6 C41_6 C55_6 120.7(14) . . ?
C40_6 C41_6 C55_6 107.4(11) . . ?
C41_6 C42_6 C43_6 118.9(15) . . ?
C41_6 C42_6 C23_6 120.3(14) . . ?
C43_6 C42_6 C23_6 108.2(12) . . ?
C57_6 C43_6 C42_6 120.6(15) . . ?
C57_6 C43_6 C44_6 119.4(14) . . ?
C42_6 C43_6 C44_6 107.5(11) . . ?
C45_6 C44_6 C24_6 119.3(15) . . ?
C45_6 C44_6 C43_6 119.0(15) . . ?
C24_6 C44_6 C43_6 108.8(12) . . ?
C44_6 C45_6 C27_6 120.5(14) . . ?
C44_6 C45_6 C46_6 121.5(14) . . ?
C27_6 C45_6 C46_6 107.6(11) . . ?
C58_6 C46_6 C47_6 120.4(14) . . ?
C58_6 C46_6 C45_6 119.8(14) . . ?
C47_6 C46_6 C45_6 108.2(11) . . ?
C48_6 C47_6 C28_6 120.7(13) . . ?
C48_6 C47_6 C46_6 119.9(14) . . ?
C28_6 C47_6 C46_6 107.9(11) . . ?
C47_6 C48_6 C49_6 120.1(14) . . ?
C47_6 C48_6 C31_6 120.7(13) . . ?
C49_6 C48_6 C31_6 107.1(11) . . ?
C59_6 C49_6 C48_6 119.7(13) . . ?
C59_6 C49_6 C50_6 120.6(14) . . ?
C48_6 C49_6 C50_6 108.6(11) . . ?
C51_6 C50_6 C32_6 120.8(14) . . ?
C51_6 C50_6 C49_6 119.1(13) . . ?
C32_6 C50_6 C49_6 108.5(11) . . ?
C50_6 C51_6 C52_6 120.3(13) . . ?
C50_6 C51_6 C35_6 120.6(14) . . ?
C52_6 C51_6 C35_6 107.7(11) . . ?
C60_6 C52_6 C53_6 120.5(13) . . ?
C60_6 C52_6 C51_6 120.8(14) . . ?
C53_6 C52_6 C51_6 107.6(11) . . ?
C54_6 C53_6 C52_6 120.5(14) . . ?
C54_6 C53_6 C36_6 119.9(14) . . ?
C52_6 C53_6 C36_6 109.0(12) . . ?
C53_6 C54_6 C39_6 119.6(14) . . ?
C53_6 C54_6 C55_6 118.9(14) . . ?
C39_6 C54_6 C55_6 109.3(12) . . ?
C56_6 C55_6 C54_6 121.3(14) . . ?
C56_6 C55_6 C41_6 120.4(14) . . ?
C54_6 C55_6 C41_6 107.6(11) . . ?
C55_6 C56_6 C60_6 119.3(15) . . ?
C55_6 C56_6 C57_6 118.8(16) . . ?
C60_6 C56_6 C57_6 107.8(12) . . ?
C43_6 C57_6 C58_6 121.8(15) . . ?
C43_6 C57_6 C56_6 120.5(15) . . ?
C58_6 C57_6 C56_6 107.7(12) . . ?
C46_6 C58_6 C59_6 119.4(15) . . ?
C46_6 C58_6 C57_6 118.5(15) . . ?
C59_6 C58_6 C57_6 108.6(12) . . ?
C49_6 C59_6 C58_6 120.5(14) . . ?
C49_6 C59_6 C60_6 120.4(14) . . ?
C58_6 C59_6 C60_6 107.0(11) . . ?
C52_6 C60_6 C56_6 119.6(14) . . ?
C52_6 C60_6 C59_6 118.6(14) . . ?
C56_6 C60_6 C59_6 108.9(11) . . ?
F2_7 C1_7 F1_7 110(2) . . ?
F2_7 C1_7 F3_7 112(2) . . ?
F1_7 C1_7 F3_7 109(2) . . ?
F2_7 C1_7 S1_7 106.8(17) . . ?
F1_7 C1_7 S1_7 110.5(18) . . ?
F3_7 C1_7 S1_7 107.9(18) . . ?
O2_7 S1_7 O3_7 116.8(19) . . ?
O2_7 S1_7 O1_7 113.3(18) . . ?
O3_7 S1_7 O1_7 113.5(18) . . ?
O2_7 S1_7 C1_7 104.3(16) . . ?
O3_7 S1_7 C1_7 104.6(16) . . ?
O1_7 S1_7 C1_7 102.3(15) . . ?

_audit_creation_date             2020-06-22
_cell_oxdiff_length_a            38.3791(8)
_cell_oxdiff_length_b            17.1882(4)
_cell_oxdiff_length_c            35.9322(8)
_cell_oxdiff_angle_alpha         90.0902(19)
_cell_oxdiff_angle_beta          103.0820(18)
_cell_oxdiff_angle_gamma         90.0287(18)
_cell_oxdiff_volume              23088.1(9)
_cell_oxdiff_measurement_reflns_used 19633
_oxdiff_exptl_absorpt_empirical_full_min 0.544
_oxdiff_exptl_absorpt_empirical_full_max 2.086
_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378830000
_diffrn_orient_matrix_UB_12      -0.0074488000
_diffrn_orient_matrix_UB_13      -0.0073354000
_diffrn_orient_matrix_UB_21      -0.0090069000
_diffrn_orient_matrix_UB_22      -0.0825814000
_diffrn_orient_matrix_UB_23      -0.0160313000
_diffrn_orient_matrix_UB_31      -0.0134880000
_diffrn_orient_matrix_UB_32      0.0340251000
_diffrn_orient_matrix_UB_33      -0.0403340000
_diffrn_oxdiff_ac3_digest_frames 
;
01b4ba7d828ef547e35d50ad4bd6c9cbeb00702203e
;
_diffrn_oxdiff_ac3_digest_hkl    
;
011be3531cd6f6a7e280b0d3cb659f9111e438
;
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
# start Validation Reply Form
_vrf_PLAT342_exp_786_a_sq        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02422 Ang.  
RESPONSE: data quality not enough to get high precision bond length
;
# end Validation Reply Form
####################################################################### 
# 
# 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_a20051101a0089_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2113305'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Pt2(dppp)2(1)2(OTf)4
_chemical_name_common            ?
_chemical_formula_sum            'C150 H156 F12 N4 O24 P4 Pt2 S12'
_chemical_formula_moiety         ?
_chemical_formula_weight         3525.56
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9342(2)
_cell_length_b                   17.2712(2)
_cell_length_c                   25.9639(3)
_cell_angle_alpha                103.6680(10)
_cell_angle_beta                 98.4290(10)
_cell_angle_gamma                104.3500(10)
_cell_volume                     4916.74(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29106
_cell_measurement_theta_min      4.0500
_cell_measurement_theta_max      75.9260
_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00   0.00   1.00    2.00    --  -40.77 -19.00 -90.00  120
  2  ω    -75.00  -6.00   1.00    2.00    --  -40.77 125.00   0.00   69
  3  ω   -113.00 -38.00   1.00    2.00    --  -40.77 -38.00-150.00   75
  4  ω      1.00  79.00   1.00    2.00    --   40.77 -99.00-180.00   78
  5  ω     39.00  85.00   1.00    2.00    --   40.77-125.00   0.00   46
  6  ω     23.00  53.00   1.00    2.00    --   40.77-125.00-180.00   30
  7  ω     65.00 100.00   1.00    8.00    --  112.00-111.00 120.00   35
  8  ω     38.00  76.00   1.00    8.00    --  112.00-111.00  30.00   38
  9  ω     85.00 123.00   1.00    8.00    --  112.00 -61.00 -60.00   38
 10  ω     75.00 110.00   1.00    8.00    --  112.00 -94.00-180.00   35
 11  ω     88.00 113.00   1.00    8.00    --  112.00-111.00  90.00   25
 12  ω     79.00 108.00   1.00    8.00    --  112.00-111.00  30.00   29
 13  ω     69.00 113.00   1.00    8.00    --  112.00-111.00 150.00   44
 14  ω     97.00 124.00   1.00    8.00    --  112.00 178.00  30.00   27
 15  ω     74.00 100.00   1.00    8.00    --  112.00-111.00   0.00   26
 16  ω    117.00 145.00   1.00    8.00    --  112.00 111.00  30.00   28
 17  ω     63.00 178.00   1.00    8.00    --  112.00  15.00 150.00  115
 18  ω     84.00 163.00   1.00    8.00    --  112.00  61.00-180.00   79
 19  ω    118.00 147.00   1.00    8.00    --  112.00  77.00-150.00   29
 20  ω    122.00 178.00   1.00    8.00    --  112.00  77.00 150.00   56
 21  ω     42.00  89.00   1.00    8.00    --  112.00 -45.00  60.00   47
 22  ω     36.00  75.00   1.00    8.00    --  112.00-111.00  90.00   39
 23  ω     37.00 113.00   1.00    8.00    --  112.00-111.00-180.00   76
 24  ω     60.00 159.00   1.00    8.00    --  112.00  15.00 -60.00   99
 25  ω     53.00 141.00   1.00    8.00    --  112.00 -61.00  90.00   88
 26  ω     36.00  79.00   1.00    8.00    --  112.00 -30.00 -90.00   43
 27  ω    114.00 139.00   1.00    8.00    --  112.00 -30.00 -90.00   25
 28  ω     66.00 113.00   1.00    8.00    --  112.00-111.00 -60.00   47
 29  ω     47.00 136.00   1.00    8.00    --  112.00 -45.00-180.00   89
 30  ω     95.00 144.00   1.00    8.00    --  112.00 -77.00 -30.00   49
 31  ω     70.00 108.00   1.00    8.00    --  112.00-111.00 -90.00   38
 32  ω    109.00 134.00   1.00    8.00    --  112.00  61.00 -90.00   25
 33  ω     37.00  92.00   1.00    8.00    --  112.00-111.00-120.00   55
 34  ω     67.00 113.00   1.00    8.00    --  112.00-111.00 -30.00   46
 35  ω     45.00  76.00   1.00    8.00    --  112.00 -61.00 -60.00   31
;
_diffrn_reflns_number            51826
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         76.248
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20261
_reflns_number_gt                18612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+17.0720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20261
_refine_ls_number_parameters     991
_refine_ls_number_restraints     1356
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.279
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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'

_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_
_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 0.51275(2) 0.75267(2) 0.86638(2) 0.03387(9) Uani 1 1 d . . . . .
C1_1 C 1.1596(10) 0.4136(7) 0.2545(4) 0.102(3) Uani 1 1 d D U . . .
F1_1 F 1.0531(7) 0.3717(5) 0.2256(4) 0.119(2) Uani 1 1 d D U . . .
F2_1 F 1.1495(10) 0.4715(6) 0.2936(4) 0.174(4) Uani 1 1 d D U . . .
F3_1 F 1.1967(11) 0.3605(8) 0.2772(4) 0.161(4) Uani 1 1 d D U . . .
S1_1 S 1.2558(2) 0.45233(15) 0.21126(12) 0.0770(6) Uani 1 1 d D U . . .
O1_1 O 1.2656(7) 0.3790(4) 0.1784(3) 0.086(2) Uani 1 1 d D U . . .
O2_1 O 1.1967(7) 0.4996(5) 0.1881(5) 0.119(3) Uani 1 1 d D U . . .
O3_1 O 1.3642(7) 0.5000(7) 0.2503(4) 0.131(4) Uani 1 1 d D U . . .
C1_2 C 0.9050(8) 0.1277(5) 0.1536(3) 0.0742(19) Uani 1 1 d D U . . .
F1_2 F 0.9578(5) 0.0800(4) 0.1246(3) 0.0961(19) Uani 1 1 d D U . . .
F2_2 F 0.9130(8) 0.1138(6) 0.2021(3) 0.127(3) Uani 1 1 d D U . . .
F3_2 F 0.9649(7) 0.2057(4) 0.1604(4) 0.125(3) Uani 1 1 d D U . . .
S1_2 S 0.75039(16) 0.10448(10) 0.12041(8) 0.0518(4) Uani 1 1 d D U . . .
O1_2 O 0.7564(7) 0.1214(5) 0.0696(3) 0.0818(18) Uani 1 1 d D U . . .
O2_2 O 0.7015(6) 0.0183(3) 0.1155(3) 0.0728(16) Uani 1 1 d D U . . .
O3_2 O 0.7070(7) 0.1598(4) 0.1568(3) 0.091(2) Uani 1 1 d D U . . .
O1_3 O 1.0508(10) 1.0893(6) 0.8015(4) 0.124(3) Uani 1 1 d D U . . .
O2_3 O 1.1629(13) 1.2603(7) 0.8442(5) 0.154(3) Uani 1 1 d D U . . .
C1_3 C 1.0527(18) 1.1434(8) 0.7689(6) 0.136(4) Uani 1 1 d D U . . .
H1A_3 H 0.977908 1.124068 0.742517 0.163 Uiso 1 1 calc R U . . .
H1B_3 H 1.114863 1.140402 0.748936 0.163 Uiso 1 1 calc R U . . .
C2_3 C 1.0710(18) 1.2273(9) 0.7971(7) 0.149(4) Uani 1 1 d D U . . .
H2A_3 H 0.997838 1.232929 0.807346 0.179 Uiso 1 1 calc R U . . .
H2B_3 H 1.087959 1.260912 0.772464 0.179 Uiso 1 1 calc R U . . .
C3_3 C 1.1520(13) 1.2047(8) 0.8767(6) 0.151(4) Uani 1 1 d D U . . .
H3A_3 H 1.219708 1.225041 0.907139 0.182 Uiso 1 1 calc R U . . .
H3B_3 H 1.081256 1.203130 0.891138 0.182 Uiso 1 1 calc R U . . .
C4_3 C 1.1455(16) 1.1234(8) 0.8471(6) 0.136(4) Uani 1 1 d D U . . .
H4A_3 H 1.219151 1.124547 0.835308 0.163 Uiso 1 1 calc R U . . .
H4B_3 H 1.136999 1.087607 0.870883 0.163 Uiso 1 1 calc R U . . .
O1_4 O -0.2711(13) 0.2574(7) 0.6426(5) 0.156(4) Uani 1 1 d D U . . .
O2_4 O -0.2113(13) 0.2182(7) 0.7416(5) 0.158(4) Uani 1 1 d D U . . .
C1_4 C -0.2993(18) 0.1747(8) 0.6468(7) 0.153(4) Uani 1 1 d D U . . .
H1A_4 H -0.380274 0.158612 0.651253 0.183 Uiso 1 1 calc R U . . .
H1B_4 H -0.295562 0.137924 0.612882 0.183 Uiso 1 1 calc R U . . .
C2_4 C -0.2255(19) 0.1625(9) 0.6895(6) 0.153(4) Uani 1 1 d D U . . .
H2A_4 H -0.147836 0.167511 0.681113 0.184 Uiso 1 1 calc R U . . .
H2B_4 H -0.257193 0.105956 0.691208 0.184 Uiso 1 1 calc R U . . .
C3_4 C -0.1720(18) 0.3009(8) 0.7352(7) 0.160(4) Uani 1 1 d D U . . .
H3A_4 H -0.165196 0.341652 0.769253 0.192 Uiso 1 1 calc R U . . .
H3B_4 H -0.093918 0.309592 0.726974 0.192 Uiso 1 1 calc R U . . .
C4_4 C -0.2489(19) 0.3145(9) 0.6938(6) 0.157(4) Uani 1 1 d D U . . .
H4A_4 H -0.323808 0.312810 0.704503 0.188 Uiso 1 1 calc R U . . .
H4B_4 H -0.215190 0.370051 0.690853 0.188 Uiso 1 1 calc R U . . .
O1_5 O 0.2550(14) 0.6811(10) 1.0573(8) 0.212(5) Uani 1 1 d D U . . .
O2_5 O 0.0159(12) 0.6082(7) 1.0532(7) 0.218(5) Uani 1 1 d D U . . .
C1_5 C 0.2014(17) 0.5962(11) 1.0371(11) 0.202(5) Uani 1 1 d D U . . .
H1A_5 H 0.260157 0.568456 1.045497 0.242 Uiso 1 1 calc R U . . .
H1B_5 H 0.179532 0.582968 0.997855 0.242 Uiso 1 1 calc R U . . .
C2_5 C 0.100958 0.561383 1.055107 0.210(5) Uani 1 1 d D U . . .
H2A_5 H 0.124901 0.559824 1.092109 0.252 Uiso 1 1 calc R U . . .
H2B_5 H 0.063661 0.504488 1.032591 0.252 Uiso 1 1 calc R U . . .
C3_5 C 0.085531 0.689878 1.088223 0.217(6) Uani 1 1 d D U . . .
H3A_5 H 0.132623 0.686195 1.120846 0.261 Uiso 1 1 d R U . . .
H3B_5 H 0.035939 0.725279 1.098214 0.261 Uiso 1 1 d R U . . .
C4_5 C 0.1596(19) 0.7193(12) 1.0530(10) 0.219(6) Uani 1 1 d D U . . .
H4A_5 H 0.190792 0.779624 1.064982 0.263 Uiso 1 1 calc R U . . .
H4B_5 H 0.114765 0.702308 1.015856 0.263 Uiso 1 1 calc R U . . .
C1_6 C 0.2835(6) 0.6487(4) 0.7880(2) 0.0416(12) Uani 1 1 d . U . . .
H1_6 H 0.260519 0.695880 0.801327 0.050 Uiso 1 1 calc R U . . .
C2_6 C 0.2034(6) 0.5820(4) 0.7498(3) 0.0460(13) Uani 1 1 d . U . . .
H2_6 H 0.125733 0.582815 0.739881 0.055 Uiso 1 1 calc R U . . .
C3_6 C 0.2367(6) 0.5122(4) 0.7255(3) 0.0406(12) Uani 1 1 d . U . . .
C4_6 C 0.3542(6) 0.5153(4) 0.7436(3) 0.0469(13) Uani 1 1 d . U . . .
H4_6 H 0.380918 0.470735 0.728402 0.056 Uiso 1 1 calc R U . . .
C5_6 C 0.4318(6) 0.5832(4) 0.7836(3) 0.0441(13) Uani 1 1 d . U . . .
H5_6 H 0.509914 0.583765 0.794573 0.053 Uiso 1 1 calc R U . . .
C6_6 C 0.1522(7) 0.4404(4) 0.6833(3) 0.0496(14) Uani 1 1 d . U . . .
C7_6 C 0.0636(7) 0.4523(5) 0.6479(3) 0.0609(18) Uani 1 1 d . U . . .
H7_6 H 0.056921 0.505882 0.652126 0.073 Uiso 1 1 calc R U . . .
C8_6 C -0.0157(8) 0.3869(6) 0.6062(4) 0.071(2) Uani 1 1 d D U . . .
C9_6 C -0.0061(7) 0.3075(5) 0.6004(3) 0.0619(18) Uani 1 1 d . U . . .
C10_6 C 0.0809(8) 0.2939(4) 0.6356(3) 0.0566(16) Uani 1 1 d . U . . .
C11_6 C 0.1616(7) 0.3592(4) 0.6773(3) 0.0507(15) Uani 1 1 d . U . . .
H11_6 H 0.220089 0.349278 0.700479 0.061 Uiso 1 1 calc R U . . .
C15_6 C 0.0743(8) 0.1507(4) 0.5620(3) 0.0595(17) Uani 1 1 d . U . . .
C16_6 C -0.0099(8) 0.1654(4) 0.5257(3) 0.0606(18) Uani 1 1 d . U . . .
C17_6 C -0.0226(7) 0.1320(4) 0.4700(3) 0.0559(17) Uani 1 1 d . U . . .
H17_6 H -0.077984 0.142346 0.445417 0.067 Uiso 1 1 calc R U . . .
C18_6 C 0.0472(7) 0.0839(4) 0.4518(3) 0.0552(16) Uani 1 1 d . U . . .
C19_6 C 0.1340(8) 0.0700(4) 0.4879(3) 0.0555(16) Uani 1 1 d . U . . .
C20_6 C 0.1486(8) 0.1058(4) 0.5438(3) 0.0567(17) Uani 1 1 d . U . . .
H20_6 H 0.207994 0.099305 0.568470 0.068 Uiso 1 1 calc R U . . .
C21_6 C 0.1776(7) 0.0610(4) 0.3745(3) 0.0498(14) Uani 1 1 d . U . . .
C22_6 C 0.2071(7) 0.0914(4) 0.3318(3) 0.0490(14) Uani 1 1 d . U . . .
H22_6 H 0.149665 0.101757 0.308260 0.059 Uiso 1 1 calc R U . . .
C23_6 C 0.3227(7) 0.1061(4) 0.3241(3) 0.0486(13) Uani 1 1 d . U . . .
C24_6 C 0.4067(8) 0.0903(5) 0.3602(3) 0.0563(16) Uani 1 1 d . U . . .
H24_6 H 0.483785 0.099483 0.354957 0.068 Uiso 1 1 calc R U . . .
C25_6 C 0.3792(7) 0.0609(5) 0.4041(3) 0.0595(16) Uani 1 1 d D U . . .
C26_6 C 0.2645(8) 0.0474(4) 0.4110(3) 0.0511(14) Uani 1 1 d . U . . .
C30_6 C 0.3590(7) 0.1400(4) 0.2797(3) 0.0477(13) Uani 1 1 d . U . . .
C31_6 C 0.3031(7) 0.1911(4) 0.2592(3) 0.0478(13) Uani 1 1 d . U . . .
H31_6 H 0.239395 0.203566 0.272450 0.057 Uiso 1 1 calc R U . . .
C32_6 C 0.3424(6) 0.2238(4) 0.2187(2) 0.0407(12) Uani 1 1 d . U . . .
H32_6 H 0.305787 0.259306 0.205809 0.049 Uiso 1 1 calc R U . . .
C33_6 C 0.4902(6) 0.1573(4) 0.2185(2) 0.0455(13) Uani 1 1 d . U . . .
H33_6 H 0.556230 0.147933 0.206047 0.055 Uiso 1 1 calc R U . . .
C34_6 C 0.4521(7) 0.1224(4) 0.2579(3) 0.0477(13) Uani 1 1 d . U . . .
H34_6 H 0.489437 0.086578 0.269906 0.057 Uiso 1 1 calc R U . . .
C27_6 C 0.4754(18) 0.0429(12) 0.4410(12) 0.078(3) Uani 0.528(16) 1 d D U P A 1
H27A_6 H 0.487427 -0.009069 0.422325 0.093 Uiso 0.528(16) 1 calc R U P A 1
H27B_6 H 0.447880 0.035434 0.473370 0.093 Uiso 0.528(16) 1 calc R U P A 1
C28_6 C 0.5942(17) 0.1112(12) 0.4582(9) 0.091(4) Uani 0.528(16) 1 d D U P A 1
H28A_6 H 0.629241 0.110819 0.426718 0.109 Uiso 0.528(16) 1 calc R U P A 1
H28B_6 H 0.646858 0.097905 0.484701 0.109 Uiso 0.528(16) 1 calc R U P A 1
C29_6 C 0.587(3) 0.1997(12) 0.4826(12) 0.126(7) Uani 0.528(16) 1 d D U P A 1
H29A_6 H 0.652980 0.239892 0.477688 0.188 Uiso 0.528(16) 1 calc R U P A 1
H29B_6 H 0.588368 0.208850 0.520671 0.188 Uiso 0.528(16) 1 calc R U P A 1
H29C_6 H 0.514362 0.205570 0.464664 0.188 Uiso 0.528(16) 1 calc R U P A 1
C27A_6 C 0.483(2) 0.0549(14) 0.4438(11) 0.076(3) Uani 0.472(16) 1 d D U P A 2
H27C_6 H 0.451871 0.011983 0.460647 0.091 Uiso 0.472(16) 1 calc R U P A 2
H27D_6 H 0.536859 0.035970 0.422880 0.091 Uiso 0.472(16) 1 calc R U P A 2
C28A_6 C 0.5549(19) 0.1337(14) 0.4892(9) 0.092(4) Uani 0.472(16) 1 d D U P A 2
H28C_6 H 0.616749 0.120358 0.510979 0.110 Uiso 0.472(16) 1 calc R U P A 2
H28D_6 H 0.593266 0.175090 0.472781 0.110 Uiso 0.472(16) 1 calc R U P A 2
C29A_6 C 0.484(3) 0.172(2) 0.5264(12) 0.145(9) Uani 0.472(16) 1 d D U P A 2
H29D_6 H 0.521216 0.180724 0.563538 0.217 Uiso 0.472(16) 1 calc R U P A 2
H29E_6 H 0.404956 0.134605 0.518641 0.217 Uiso 0.472(16) 1 calc R U P A 2
H29F_6 H 0.480228 0.224054 0.520608 0.217 Uiso 0.472(16) 1 calc R U P A 2
C12_6 C -0.1235(17) 0.399(2) 0.5725(9) 0.086(4) Uani 0.500(14) 1 d D U P B 1
H12A_6 H -0.146635 0.445413 0.592448 0.103 Uiso 0.500(14) 1 calc R U P B 1
H12B_6 H -0.190477 0.349067 0.561555 0.103 Uiso 0.500(14) 1 calc R U P B 1
C13_6 C -0.077(2) 0.4176(16) 0.5232(8) 0.099(5) Uani 0.500(14) 1 d D U P B 1
H13A_6 H -0.063241 0.368144 0.501374 0.119 Uiso 0.500(14) 1 calc R U P B 1
H13B_6 H -0.002120 0.461670 0.535318 0.119 Uiso 0.500(14) 1 calc R U P B 1
C14_6 C -0.169(3) 0.444(2) 0.4889(14) 0.143(9) Uani 0.500(14) 1 d D U P B 1
H14A_6 H -0.150199 0.442972 0.453995 0.214 Uiso 0.500(14) 1 calc R U P B 1
H14B_6 H -0.167419 0.500057 0.507118 0.214 Uiso 0.500(14) 1 calc R U P B 1
H14C_6 H -0.246410 0.407023 0.484164 0.214 Uiso 0.500(14) 1 calc R U P B 1
C12A_6 C -0.0951(18) 0.411(2) 0.5642(10) 0.088(4) Uani 0.500(14) 1 d D U P B 2
H12C_6 H -0.052967 0.465779 0.562407 0.106 Uiso 0.500(14) 1 calc R U P B 2
H12D_6 H -0.105511 0.372092 0.528941 0.106 Uiso 0.500(14) 1 calc R U P B 2
C13A_6 C -0.2179(18) 0.4132(16) 0.5738(9) 0.104(5) Uani 0.500(14) 1 d D U P B 2
H13C_6 H -0.210798 0.442073 0.611537 0.125 Uiso 0.500(14) 1 calc R U P B 2
H13D_6 H -0.268152 0.356589 0.566610 0.125 Uiso 0.500(14) 1 calc R U P B 2
C14A_6 C -0.277(3) 0.457(2) 0.5372(12) 0.135(8) Uani 0.500(14) 1 d D U P B 2
H14D_6 H -0.308418 0.496293 0.558675 0.202 Uiso 0.500(14) 1 calc R U P B 2
H14E_6 H -0.339291 0.416551 0.509171 0.202 Uiso 0.500(14) 1 calc R U P B 2
H14F_6 H -0.218517 0.486296 0.520997 0.202 Uiso 0.500(14) 1 calc R U P B 2
N1_6 N 0.3954(4) 0.6487(3) 0.80705(18) 0.0339(9) Uani 1 1 d . U . . .
N2_6 N 0.4314(4) 0.2053(3) 0.19796(17) 0.0312(8) Uani 1 1 d . U . . .
S1_6 S 0.0893(2) 0.19126(10) 0.63299(8) 0.0675(6) Uani 1 1 d . U . . .
S2_6 S -0.10769(19) 0.22111(14) 0.54863(10) 0.0766(7) Uani 1 1 d . U . . .
S3_6 S 0.2236(2) 0.00830(10) 0.46517(7) 0.0579(5) Uani 1 1 d . U . . .
S4_6 S 0.02781(18) 0.03848(11) 0.38084(7) 0.0556(4) Uani 1 1 d . U . . .
C1_7 C 0.3009(6) 0.6256(4) 0.9081(2) 0.0440(12) Uani 1 1 d . U . . .
C2_7 C 0.2929(7) 0.5419(4) 0.8896(3) 0.0554(16) Uani 1 1 d . U . . .
H2_7 H 0.360708 0.524469 0.891925 0.067 Uiso 1 1 calc R U . . .
C3_7 C 0.1793(9) 0.4832(5) 0.8670(4) 0.070(2) Uani 1 1 d . U . . .
H3_7 H 0.171785 0.426574 0.855775 0.084 Uiso 1 1 calc R U . . .
C4_7 C 0.0804(8) 0.5103(6) 0.8619(4) 0.070(2) Uani 1 1 d . U . . .
H4_7 H 0.006337 0.471862 0.845983 0.084 Uiso 1 1 calc R U . . .
C5_7 C 0.0899(7) 0.5943(6) 0.8801(3) 0.0641(18) Uani 1 1 d . U . . .
H5_7 H 0.022273 0.611969 0.876884 0.077 Uiso 1 1 calc R U . . .
C6_7 C 0.1991(7) 0.6515(5) 0.9030(3) 0.0536(15) Uani 1 1 d . U . . .
H6_7 H 0.205177 0.707829 0.915217 0.064 Uiso 1 1 calc R U . . .
C7_7 C 0.5437(6) 0.6514(4) 0.9614(3) 0.0445(12) Uani 1 1 d . U . . .
C8_7 C 0.5423(8) 0.6386(5) 1.0130(3) 0.0563(16) Uani 1 1 d . U . . .
H8_7 H 0.490331 0.656577 1.032976 0.068 Uiso 1 1 calc R U . . .
C9_7 C 0.6178(10) 0.5995(7) 1.0336(4) 0.075(2) Uani 1 1 d . U . . .
H9_7 H 0.616164 0.591172 1.067640 0.090 Uiso 1 1 calc R U . . .
C10_7 C 0.6939(11) 0.5730(8) 1.0056(5) 0.087(2) Uani 1 1 d . U . . .
H10_7 H 0.747086 0.549070 1.020868 0.104 Uiso 1 1 calc R U . . .
C11_7 C 0.6926(10) 0.5818(8) 0.9533(5) 0.085(2) Uani 1 1 d . U . . .
H11_7 H 0.741638 0.560344 0.932999 0.102 Uiso 1 1 calc R U . . .
C12_7 C 0.6210(8) 0.6211(6) 0.9320(4) 0.0652(18) Uani 1 1 d . U . . .
H12_7 H 0.623019 0.627980 0.897644 0.078 Uiso 1 1 calc R U . . .
C13_7 C 0.4289(6) 0.7791(4) 0.9896(2) 0.0420(12) Uani 1 1 d . U . . .
H13A_7 H 0.368032 0.802561 0.976762 0.050 Uiso 1 1 calc R U . . .
H13B_7 H 0.401936 0.751444 1.015853 0.050 Uiso 1 1 calc R U . . .
C14_7 C 0.5417(6) 0.8496(4) 1.0176(2) 0.0436(12) Uani 1 1 d . U . . .
H14A_7 H 0.606619 0.826149 1.024150 0.052 Uiso 1 1 calc R U . . .
H14B_7 H 0.532142 0.879356 1.052606 0.052 Uiso 1 1 calc R U . . .
C15_7 C 0.5734(6) 0.9108(4) 0.9847(2) 0.0399(12) Uani 1 1 d . U . . .
H15A_7 H 0.630477 0.961839 1.008333 0.048 Uiso 1 1 calc R U . . .
H15B_7 H 0.502825 0.924441 0.971120 0.048 Uiso 1 1 calc R U . . .
C16_7 C 0.6750(6) 0.9557(4) 0.8979(2) 0.0416(12) Uani 1 1 d . U . . .
C17_7 C 0.6009(8) 1.0049(5) 0.8931(3) 0.0572(16) Uani 1 1 d . U . . .
H17_7 H 0.532883 0.996376 0.907024 0.069 Uiso 1 1 calc R U . . .
C18_7 C 0.6280(9) 1.0675(5) 0.8673(4) 0.0704(19) Uani 1 1 d . U . . .
H18_7 H 0.580681 1.102696 0.866196 0.084 Uiso 1 1 calc R U . . .
C19_7 C 0.7251(9) 1.0772(5) 0.8435(4) 0.072(2) Uani 1 1 d . U . . .
H19_7 H 0.741563 1.117936 0.825563 0.087 Uiso 1 1 calc R U . . .
C20_7 C 0.7972(8) 1.0266(5) 0.8465(3) 0.0636(19) Uani 1 1 d . U . . .
H20_7 H 0.862791 1.033322 0.830729 0.076 Uiso 1 1 calc R U . . .
C21_7 C 0.7713(6) 0.9648(4) 0.8734(3) 0.0497(14) Uani 1 1 d . U . . .
H21_7 H 0.818958 0.929762 0.874732 0.060 Uiso 1 1 calc R U . . .
C22_7 C 0.7755(6) 0.8595(4) 0.9567(3) 0.0425(12) Uani 1 1 d . U . . .
C23_7 C 0.8199(7) 0.7982(5) 0.9312(3) 0.0581(16) Uani 1 1 d . U . . .
H23_7 H 0.773730 0.759002 0.899285 0.070 Uiso 1 1 calc R U . . .
C24_7 C 0.9309(9) 0.7927(7) 0.9513(4) 0.076(2) Uani 1 1 d . U . . .
H24_7 H 0.958784 0.750588 0.933109 0.091 Uiso 1 1 calc R U . . .
C25_7 C 1.0000(8) 0.8510(7) 0.9991(4) 0.076(2) Uani 1 1 d . U . . .
H25_7 H 1.074610 0.848379 1.013466 0.091 Uiso 1 1 calc R U . . .
C26_7 C 0.9570(9) 0.9119(7) 1.0245(4) 0.079(2) Uani 1 1 d . U . . .
H26_7 H 1.003555 0.951028 1.056384 0.095 Uiso 1 1 calc R U . . .
C27_7 C 0.8475(8) 0.9176(6) 1.0048(3) 0.0640(19) Uani 1 1 d . U . . .
H27_7 H 0.820661 0.959973 1.023367 0.077 Uiso 1 1 calc R U . . .
P1_7 P 0.44644(13) 0.70228(8) 0.93258(6) 0.0342(3) Uani 1 1 d . U . . .
P2_7 P 0.63562(13) 0.86970(8) 0.92743(6) 0.0338(3) Uani 1 1 d . U . . .


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 N1_6 2.091(5) . ?
Pt1 N2_6 2.103(4) 2_666 ?
Pt1 P2_7 2.2546(14) . ?
Pt1 P1_7 2.2587(14) . ?
C1_1 F2_1 1.289(10) . ?
C1_1 F1_1 1.308(11) . ?
C1_1 F3_1 1.330(11) . ?
C1_1 S1_1 1.838(11) . ?
S1_1 O2_1 1.385(7) . ?
S1_1 O1_1 1.392(6) . ?
S1_1 O3_1 1.439(8) . ?
C1_2 F3_2 1.316(9) . ?
C1_2 F1_2 1.321(9) . ?
C1_2 F2_2 1.331(10) . ?
C1_2 S1_2 1.820(9) . ?
S1_2 O2_2 1.425(6) . ?
S1_2 O1_2 1.426(7) . ?
S1_2 O3_2 1.427(6) . ?
O1_3 C1_3 1.401(12) . ?
O1_3 C4_3 1.406(12) . ?
O2_3 C2_3 1.411(12) . ?
O2_3 C3_3 1.417(13) . ?
C1_3 C2_3 1.407(14) . ?
C3_3 C4_3 1.409(14) . ?
O1_4 C4_4 1.399(12) . ?
O1_4 C1_4 1.417(13) . ?
O2_4 C2_4 1.423(12) . ?
O2_4 C3_4 1.446(13) . ?
C1_4 C2_4 1.403(15) . ?
C3_4 C4_4 1.410(15) . ?
O1_5 C1_5 1.380(14) . ?
O1_5 C4_5 1.455(14) . ?
O2_5 C3_5 1.448(12) . ?
O2_5 C2_5 1.449(12) . ?
C1_5 C2_5 1.399(14) . ?
C3_5 C4_5 1.452(15) . ?
C1_6 N1_6 1.354(8) . ?
C1_6 C2_6 1.364(9) . ?
C2_6 C3_6 1.400(8) . ?
C3_6 C4_6 1.396(10) . ?
C3_6 C6_6 1.472(9) . ?
C4_6 C5_6 1.384(9) . ?
C5_6 N1_6 1.355(7) . ?
C6_6 C7_6 1.385(11) . ?
C6_6 C11_6 1.409(10) . ?
C7_6 C8_6 1.391(11) . ?
C8_6 C9_6 1.380(12) . ?
C8_6 C12_6 1.535(10) . ?
C8_6 C12A_6 1.539(10) . ?
C9_6 C10_6 1.382(13) . ?
C9_6 S2_6 1.783(7) . ?
C10_6 C11_6 1.396(10) . ?
C10_6 S1_6 1.787(8) . ?
C15_6 C20_6 1.378(12) . ?
C15_6 C16_6 1.388(13) . ?
C15_6 S1_6 1.775(7) . ?
C16_6 C17_6 1.395(11) . ?
C16_6 S2_6 1.769(9) . ?
C17_6 C18_6 1.373(11) . ?
C18_6 C19_6 1.399(12) . ?
C18_6 S4_6 1.779(7) . ?
C19_6 C20_6 1.402(10) . ?
C19_6 S3_6 1.755(8) . ?
C21_6 C22_6 1.389(9) . ?
C21_6 C26_6 1.403(11) . ?
C21_6 S4_6 1.773(8) . ?
C22_6 C23_6 1.392(11) . ?
C23_6 C24_6 1.393(10) . ?
C23_6 C30_6 1.482(9) . ?
C24_6 C25_6 1.403(10) . ?
C25_6 C26_6 1.376(12) . ?
C25_6 C27_6 1.525(10) . ?
C25_6 C27A_6 1.531(10) . ?
C26_6 S3_6 1.776(6) . ?
C30_6 C34_6 1.385(10) . ?
C30_6 C31_6 1.386(10) . ?
C31_6 C32_6 1.393(8) . ?
C32_6 N2_6 1.331(8) . ?
C33_6 N2_6 1.362(8) . ?
C33_6 C34_6 1.380(9) . ?
C27_6 C28_6 1.529(10) . ?
C28_6 C29_6 1.541(10) . ?
C27A_6 C28A_6 1.531(10) . ?
C28A_6 C29A_6 1.519(10) . ?
C12_6 C13_6 1.539(10) . ?
C13_6 C14_6 1.542(10) . ?
C12A_6 C13A_6 1.530(10) . ?
C13A_6 C14A_6 1.543(10) . ?
C1_7 C2_7 1.386(10) . ?
C1_7 C6_7 1.394(10) . ?
C1_7 P1_7 1.820(7) . ?
C2_7 C3_7 1.419(11) . ?
C3_7 C4_7 1.373(14) . ?
C4_7 C5_7 1.386(13) . ?
C5_7 C6_7 1.373(11) . ?
C7_7 C12_7 1.403(10) . ?
C7_7 C8_7 1.410(9) . ?
C7_7 P1_7 1.799(7) . ?
C8_7 C9_7 1.373(11) . ?
C9_7 C10_7 1.344(15) . ?
C10_7 C11_7 1.400(15) . ?
C11_7 C12_7 1.349(12) . ?
C13_7 C14_7 1.518(9) . ?
C13_7 P1_7 1.815(6) . ?
C14_7 C15_7 1.521(9) . ?
C15_7 P2_7 1.832(6) . ?
C16_7 C17_7 1.382(10) . ?
C16_7 C21_7 1.386(10) . ?
C16_7 P2_7 1.820(6) . ?
C17_7 C18_7 1.396(11) . ?
C18_7 C19_7 1.383(14) . ?
C19_7 C20_7 1.377(14) . ?
C20_7 C21_7 1.406(10) . ?
C22_7 C23_7 1.376(10) . ?
C22_7 C27_7 1.403(10) . ?
C22_7 P2_7 1.798(7) . ?
C23_7 C24_7 1.386(12) . ?
C24_7 C25_7 1.390(14) . ?
C25_7 C26_7 1.358(14) . ?
C26_7 C27_7 1.368(12) . ?

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
N1_6 Pt1 N2_6 86.77(18) . 2_666 ?
N1_6 Pt1 P2_7 176.51(13) . . ?
N2_6 Pt1 P2_7 90.85(13) 2_666 . ?
N1_6 Pt1 P1_7 90.53(14) . . ?
N2_6 Pt1 P1_7 177.30(13) 2_666 . ?
P2_7 Pt1 P1_7 91.84(5) . . ?
F2_1 C1_1 F1_1 107.7(9) . . ?
F2_1 C1_1 F3_1 106.3(11) . . ?
F1_1 C1_1 F3_1 105.2(10) . . ?
F2_1 C1_1 S1_1 113.9(9) . . ?
F1_1 C1_1 S1_1 110.5(8) . . ?
F3_1 C1_1 S1_1 112.7(8) . . ?
O2_1 S1_1 O1_1 119.3(6) . . ?
O2_1 S1_1 O3_1 114.5(7) . . ?
O1_1 S1_1 O3_1 112.3(5) . . ?
O2_1 S1_1 C1_1 103.5(5) . . ?
O1_1 S1_1 C1_1 102.3(5) . . ?
O3_1 S1_1 C1_1 102.0(6) . . ?
F3_2 C1_2 F1_2 107.4(8) . . ?
F3_2 C1_2 F2_2 108.2(8) . . ?
F1_2 C1_2 F2_2 107.8(8) . . ?
F3_2 C1_2 S1_2 112.0(7) . . ?
F1_2 C1_2 S1_2 111.0(6) . . ?
F2_2 C1_2 S1_2 110.4(7) . . ?
O2_2 S1_2 O1_2 113.4(4) . . ?
O2_2 S1_2 O3_2 115.1(4) . . ?
O1_2 S1_2 O3_2 115.1(5) . . ?
O2_2 S1_2 C1_2 103.9(4) . . ?
O1_2 S1_2 C1_2 103.8(4) . . ?
O3_2 S1_2 C1_2 103.7(4) . . ?
C1_3 O1_3 C4_3 110.8(11) . . ?
C2_3 O2_3 C3_3 109.7(12) . . ?
O1_3 C1_3 C2_3 115.0(12) . . ?
C1_3 C2_3 O2_3 115.8(12) . . ?
C4_3 C3_3 O2_3 112.0(11) . . ?
O1_3 C4_3 C3_3 113.2(12) . . ?
C4_4 O1_4 C1_4 110.5(13) . . ?
C2_4 O2_4 C3_4 105.4(13) . . ?
C2_4 C1_4 O1_4 115.0(13) . . ?
C1_4 C2_4 O2_4 115.5(13) . . ?
C4_4 C3_4 O2_4 113.3(13) . . ?
O1_4 C4_4 C3_4 115.0(13) . . ?
C1_5 O1_5 C4_5 105.7(16) . . ?
C3_5 O2_5 C2_5 101.7(9) . . ?
O1_5 C1_5 C2_5 118.2(13) . . ?
C1_5 C2_5 O2_5 112.0(11) . . ?
O2_5 C3_5 C4_5 100.9(11) . . ?
C3_5 C4_5 O1_5 105.2(13) . . ?
N1_6 C1_6 C2_6 122.3(5) . . ?
C1_6 C2_6 C3_6 120.8(6) . . ?
C4_6 C3_6 C2_6 115.9(6) . . ?
C4_6 C3_6 C6_6 122.5(6) . . ?
C2_6 C3_6 C6_6 121.6(6) . . ?
C5_6 C4_6 C3_6 121.5(6) . . ?
N1_6 C5_6 C4_6 120.7(6) . . ?
C7_6 C6_6 C11_6 118.9(6) . . ?
C7_6 C6_6 C3_6 120.1(6) . . ?
C11_6 C6_6 C3_6 121.0(7) . . ?
C6_6 C7_6 C8_6 122.2(7) . . ?
C9_6 C8_6 C7_6 118.7(8) . . ?
C9_6 C8_6 C12_6 119.3(15) . . ?
C7_6 C8_6 C12_6 121.4(15) . . ?
C9_6 C8_6 C12A_6 124.1(15) . . ?
C7_6 C8_6 C12A_6 116.4(15) . . ?
C8_6 C9_6 C10_6 120.1(7) . . ?
C8_6 C9_6 S2_6 120.4(7) . . ?
C10_6 C9_6 S2_6 119.4(6) . . ?
C9_6 C10_6 C11_6 121.7(7) . . ?
C9_6 C10_6 S1_6 121.6(5) . . ?
C11_6 C10_6 S1_6 116.5(7) . . ?
C10_6 C11_6 C6_6 118.4(7) . . ?
C20_6 C15_6 C16_6 120.9(7) . . ?
C20_6 C15_6 S1_6 119.0(7) . . ?
C16_6 C15_6 S1_6 120.0(6) . . ?
C15_6 C16_6 C17_6 119.7(8) . . ?
C15_6 C16_6 S2_6 121.3(6) . . ?
C17_6 C16_6 S2_6 118.9(7) . . ?
C18_6 C17_6 C16_6 119.5(8) . . ?
C17_6 C18_6 C19_6 121.3(7) . . ?
C17_6 C18_6 S4_6 119.6(7) . . ?
C19_6 C18_6 S4_6 119.2(6) . . ?
C18_6 C19_6 C20_6 118.8(7) . . ?
C18_6 C19_6 S3_6 121.7(5) . . ?
C20_6 C19_6 S3_6 119.5(7) . . ?
C15_6 C20_6 C19_6 119.6(8) . . ?
C22_6 C21_6 C26_6 120.3(7) . . ?
C22_6 C21_6 S4_6 118.4(6) . . ?
C26_6 C21_6 S4_6 121.3(5) . . ?
C21_6 C22_6 C23_6 120.0(7) . . ?
C22_6 C23_6 C24_6 118.5(6) . . ?
C22_6 C23_6 C30_6 122.0(6) . . ?
C24_6 C23_6 C30_6 119.5(7) . . ?
C23_6 C24_6 C25_6 122.4(7) . . ?
C26_6 C25_6 C24_6 117.9(7) . . ?
C26_6 C25_6 C27_6 122.8(14) . . ?
C24_6 C25_6 C27_6 119.3(15) . . ?
C26_6 C25_6 C27A_6 125.1(16) . . ?
C24_6 C25_6 C27A_6 116.7(15) . . ?
C25_6 C26_6 C21_6 120.8(6) . . ?
C25_6 C26_6 S3_6 120.0(6) . . ?
C21_6 C26_6 S3_6 119.2(6) . . ?
C34_6 C30_6 C31_6 117.6(6) . . ?
C34_6 C30_6 C23_6 120.7(6) . . ?
C31_6 C30_6 C23_6 121.6(6) . . ?
C30_6 C31_6 C32_6 119.9(6) . . ?
N2_6 C32_6 C31_6 121.4(6) . . ?
N2_6 C33_6 C34_6 120.2(6) . . ?
C33_6 C34_6 C30_6 120.9(6) . . ?
C25_6 C27_6 C28_6 114.1(14) . . ?
C27_6 C28_6 C29_6 114.7(14) . . ?
C28A_6 C27A_6 C25_6 117.8(14) . . ?
C29A_6 C28A_6 C27A_6 114.9(15) . . ?
C8_6 C12_6 C13_6 102.3(14) . . ?
C12_6 C13_6 C14_6 109(2) . . ?
C13A_6 C12A_6 C8_6 117.3(16) . . ?
C12A_6 C13A_6 C14A_6 112(2) . . ?
C1_6 N1_6 C5_6 118.4(5) . . ?
C1_6 N1_6 Pt1 120.2(4) . . ?
C5_6 N1_6 Pt1 121.1(4) . . ?
C32_6 N2_6 C33_6 119.9(5) . . ?
C32_6 N2_6 Pt1 122.8(4) . 2_666 ?
C33_6 N2_6 Pt1 117.3(4) . 2_666 ?
C15_6 S1_6 C10_6 99.6(4) . . ?
C16_6 S2_6 C9_6 100.4(4) . . ?
C19_6 S3_6 C26_6 100.9(3) . . ?
C21_6 S4_6 C18_6 100.4(4) . . ?
C2_7 C1_7 C6_7 120.2(7) . . ?
C2_7 C1_7 P1_7 119.3(6) . . ?
C6_7 C1_7 P1_7 120.2(5) . . ?
C1_7 C2_7 C3_7 118.8(8) . . ?
C4_7 C3_7 C2_7 119.9(8) . . ?
C3_7 C4_7 C5_7 120.7(8) . . ?
C6_7 C5_7 C4_7 120.0(8) . . ?
C5_7 C6_7 C1_7 120.4(8) . . ?
C12_7 C7_7 C8_7 118.0(6) . . ?
C12_7 C7_7 P1_7 120.4(5) . . ?
C8_7 C7_7 P1_7 121.6(5) . . ?
C9_7 C8_7 C7_7 119.9(8) . . ?
C10_7 C9_7 C8_7 121.3(8) . . ?
C9_7 C10_7 C11_7 119.5(8) . . ?
C12_7 C11_7 C10_7 120.9(10) . . ?
C11_7 C12_7 C7_7 120.3(8) . . ?
C14_7 C13_7 P1_7 113.7(5) . . ?
C13_7 C14_7 C15_7 112.9(5) . . ?
C14_7 C15_7 P2_7 112.7(4) . . ?
C17_7 C16_7 C21_7 119.4(6) . . ?
C17_7 C16_7 P2_7 120.5(5) . . ?
C21_7 C16_7 P2_7 119.5(5) . . ?
C16_7 C17_7 C18_7 120.2(8) . . ?
C19_7 C18_7 C17_7 120.3(9) . . ?
C20_7 C19_7 C18_7 120.0(8) . . ?
C19_7 C20_7 C21_7 119.7(8) . . ?
C16_7 C21_7 C20_7 120.3(7) . . ?
C23_7 C22_7 C27_7 117.3(7) . . ?
C23_7 C22_7 P2_7 121.5(5) . . ?
C27_7 C22_7 P2_7 121.1(6) . . ?
C22_7 C23_7 C24_7 122.4(8) . . ?
C23_7 C24_7 C25_7 118.9(9) . . ?
C26_7 C25_7 C24_7 119.1(8) . . ?
C25_7 C26_7 C27_7 122.2(9) . . ?
C26_7 C27_7 C22_7 120.1(8) . . ?
C7_7 P1_7 C13_7 105.7(3) . . ?
C7_7 P1_7 C1_7 106.4(3) . . ?
C13_7 P1_7 C1_7 104.2(3) . . ?
C7_7 P1_7 Pt1 111.9(2) . . ?
C13_7 P1_7 Pt1 115.4(2) . . ?
C1_7 P1_7 Pt1 112.51(18) . . ?
C22_7 P2_7 C16_7 104.5(3) . . ?
C22_7 P2_7 C15_7 105.9(3) . . ?
C16_7 P2_7 C15_7 104.3(3) . . ?
C22_7 P2_7 Pt1 114.4(2) . . ?
C16_7 P2_7 Pt1 112.42(19) . . ?
C15_7 P2_7 Pt1 114.2(2) . . ?

_audit_creation_date             2020-05-11
_cell_oxdiff_length_a            11.9342(2)
_cell_oxdiff_length_b            17.2712(2)
_cell_oxdiff_length_c            25.9639(2)
_cell_oxdiff_angle_alpha         103.6682(9)
_cell_oxdiff_angle_beta          98.4295(12)
_cell_oxdiff_angle_gamma         104.3499(14)
_cell_oxdiff_volume              4916.73(13)
_cell_oxdiff_measurement_reflns_used 29106
_oxdiff_exptl_absorpt_empirical_full_min 0.325
_oxdiff_exptl_absorpt_empirical_full_max 1.711
_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1298750000
_diffrn_orient_matrix_UB_12      0.0440032000
_diffrn_orient_matrix_UB_13      0.0011148000
_diffrn_orient_matrix_UB_21      -0.0409980000
_diffrn_orient_matrix_UB_22      0.0596414000
_diffrn_orient_matrix_UB_23      -0.0289494000
_diffrn_orient_matrix_UB_31      0.0095576000
_diffrn_orient_matrix_UB_32      0.0610751000
_diffrn_orient_matrix_UB_33      0.0554566000
_diffrn_oxdiff_ac3_digest_frames 
;
01627e2dba76b158fe7c5ef6949c24864c000337929
;
_diffrn_oxdiff_ac3_digest_hkl    
;
019967044a43fd0fde0690a58ae611ef402823
;
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_theta     74.33
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C34H28N3S4F6O6PtP2
_chemical_oxdiff_usercomment     S-DPPP-Pt
