# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

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

data_JD_POP_OF_0m
_database_code_depnum_ccdc_archive 'CCDC 1986291'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_JD_POP_OF_0m        
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       2.76 Ang.
RESPONSE: The crystallographer has considered this carefully when resolving the structure
;
_vrf_PLAT905_JD_POP_OF_0m        
;
PROBLEM: Negative K value in the Analysis of Variance ...     -2.090 Report
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT911_JD_POP_OF_0m        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
# Added during the CSD deposition process: Tuesday 25 February 2020 10:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[4-(2-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H23 F O P, C2 F6 N O4 S2'
_chemical_formula_sum            'C32 H23 F7 N O5 P S2'
_chemical_formula_weight         729.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.0015(14)
_cell_length_b                   18.7263(15)
_cell_length_c                   18.8837(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6365.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.4313
_cell_measurement_theta_max      33.1353

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            147999
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         33.230
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12152
_reflns_number_gt                8861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The fluorine atom of the fluorophenyl group is disordered over the two 
ortho positions. The occupancy ratio refined to 0.683(4) to 0.683(4). 
The anion is disordered over two orientations, with indication of additional 
disorder which was not sufficiently defined for unambiguous refinement. 
The two disordered moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.8456(13) to 0.1544(13). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+4.2261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12152
_refine_ls_number_parameters     579
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.91052(11) 0.06642(13) 0.80056(10) 0.0579(5) Uani 0.8456(13) 1 d D U P A
1
F3 F 0.99003(15) -0.01042(14) 0.76345(14) 0.0896(8) Uani 0.8456(13) 1 d D U P A
1
F4 F 1.00043(11) 0.10207(14) 0.73473(11) 0.0690(6) Uani 0.8456(13) 1 d D U P A
1
C31 C 0.95299(17) 0.04887(19) 0.74575(17) 0.0465(6) Uani 0.8456(13) 1 d D U P A
1
S1 S 0.89722(6) 0.03031(8) 0.66674(7) 0.03589(19) Uani 0.8456(13) 1 d D U P A 1
O2 O 0.84202(13) -0.01939(11) 0.69262(13) 0.0506(5) Uani 0.8456(13) 1 d D U P A
1
O3 O 0.94914(13) 0.00661(13) 0.61476(12) 0.0562(5) Uani 0.8456(13) 1 d D U P A
1
N1 N 0.85724(11) 0.10402(10) 0.65296(11) 0.0369(4) Uani 0.8456(13) 1 d D U P A
1
F5 F 0.76099(13) 0.15235(19) 0.53720(15) 0.1074(10) Uani 0.8456(13) 1 d D U P A
1
F6 F 0.8473(2) 0.0927(2) 0.49469(16) 0.1225(12) Uani 0.8456(13) 1 d D U P A 1
F7 F 0.84638(19) 0.20745(18) 0.48028(13) 0.1036(10) Uani 0.8456(13) 1 d D U P A
1
C32 C 0.8333(2) 0.1536(2) 0.52463(17) 0.0672(8) Uani 0.8456(13) 1 d D U P A 1
S2 S 0.88667(3) 0.16628(3) 0.60472(3) 0.03088(13) Uani 0.8456(13) 1 d D U P A 1
O4 O 0.86055(17) 0.23338(13) 0.63094(15) 0.0614(7) Uani 0.8456(13) 1 d D U P A
1
O5 O 0.96209(10) 0.16255(12) 0.58270(13) 0.0536(5) Uani 0.8456(13) 1 d D U P A
1
F2B F 0.9151(7) 0.1041(7) 0.7812(6) 0.066(2) Uani 0.1544(13) 1 d D U P A 2
F3B F 0.9456(8) -0.0066(7) 0.7932(7) 0.079(2) Uani 0.1544(13) 1 d D U P A 2
F4B F 1.0261(6) 0.0597(8) 0.7483(7) 0.072(2) Uani 0.1544(13) 1 d D U P A 2
C31B C 0.9535(9) 0.0507(10) 0.7530(8) 0.060(2) Uani 0.1544(13) 1 d D U P A 2
S1B S 0.9166(4) 0.0283(5) 0.6651(5) 0.0472(14) Uani 0.1544(13) 1 d D U P A 2
O2B O 0.8416(6) 0.0110(7) 0.6793(7) 0.049(2) Uani 0.1544(13) 1 d D U P A 2
O3B O 0.9662(7) -0.0252(6) 0.6391(7) 0.058(2) Uani 0.1544(13) 1 d D U P A 2
N1B N 0.9332(7) 0.1054(6) 0.6327(6) 0.0470(17) Uani 0.1544(13) 1 d D U P A 2
F5B F 0.7734(7) 0.1440(8) 0.5992(7) 0.085(2) Uani 0.1544(13) 1 d D U P A 2
F6B F 0.8271(8) 0.2278(8) 0.6130(8) 0.075(2) Uani 0.1544(13) 1 d D U P A 2
F7B F 0.8030(9) 0.2038(9) 0.5028(7) 0.093(2) Uani 0.1544(13) 1 d D U P A 2
C32B C 0.8259(8) 0.1798(8) 0.5643(8) 0.0724(19) Uani 0.1544(13) 1 d D U P A 2
S2B S 0.9060(2) 0.1250(2) 0.55971(19) 0.0481(8) Uani 0.1544(13) 1 d D U P A 2
O4B O 0.8897(10) 0.0762(9) 0.5060(8) 0.072(3) Uani 0.1544(13) 1 d D U P A 2
O5B O 0.9627(7) 0.1720(8) 0.5278(8) 0.067(2) Uani 0.1544(13) 1 d D U P A 2
P1 P 0.68160(2) 0.25254(2) 0.27873(2) 0.02198(9) Uani 1 1 d . . . . .
F1 F 0.41903(13) 0.14668(14) 0.54826(14) 0.0693(8) Uani 0.683(4) 1 d . . P B 1
F1B F 0.4293(2) -0.0132(2) 0.3728(2) 0.0496(13) Uani 0.317(4) 1 d . . P B 2
O1 O 0.50213(7) 0.06433(8) 0.46417(8) 0.0395(3) Uani 1 1 d . . . . .
C1 C 0.42513(9) 0.06351(10) 0.46015(10) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.38343(12) 0.10403(13) 0.50557(14) 0.0476(5) Uani 1 1 d . . . . .
H2 H 0.407767 0.134820 0.538133 0.057 Uiso 0.317(4) 1 calc R U P B 2
C3 C 0.30688(13) 0.10112(16) 0.50506(15) 0.0566(6) Uani 1 1 d . . . . .
H3 H 0.278937 0.129449 0.537189 0.068 Uiso 1 1 calc R U . . .
C4 C 0.27117(11) 0.05692(13) 0.45772(13) 0.0465(5) Uani 1 1 d . . . . .
H4 H 0.218432 0.055249 0.456653 0.056 Uiso 1 1 calc R U . . .
C5 C 0.31198(11) 0.01506(12) 0.41186(11) 0.0413(4) Uani 1 1 d . . . . .
H5 H 0.287665 -0.015876 0.379416 0.050 Uiso 1 1 calc R U . . .
C6 C 0.38910(10) 0.01868(11) 0.41367(11) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.417379 -0.010238 0.382343 0.046 Uiso 0.683(4) 1 calc R U P B 1
C7 C 0.54058(8) 0.10783(8) 0.41872(8) 0.0255(3) Uani 1 1 d . . . . .
C8 C 0.61764(8) 0.09920(9) 0.41885(9) 0.0281(3) Uani 1 1 d . . . . .
H8 H 0.640096 0.063838 0.447891 0.034 Uiso 1 1 calc R U . . .
C9 C 0.66096(8) 0.14256(8) 0.37636(8) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.713477 0.137601 0.376781 0.031 Uiso 1 1 calc R U . . .
C10 C 0.62758(8) 0.19380(8) 0.33269(8) 0.0225(2) Uani 1 1 d . . . . .
C11 C 0.55014(8) 0.20112(8) 0.33276(8) 0.0249(3) Uani 1 1 d . . . . .
H11 H 0.527385 0.235546 0.302852 0.030 Uiso 1 1 calc R U . . .
C12 C 0.50630(8) 0.15853(8) 0.37612(8) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.453834 0.163979 0.376642 0.030 Uiso 1 1 calc R U . . .
C13 C 0.64027(9) 0.25228(8) 0.19185(8) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.61995(10) 0.18687(9) 0.16149(9) 0.0324(3) Uani 1 1 d . . . . .
H14 H 0.628545 0.143643 0.186501 0.039 Uiso 1 1 calc R U . . .
C15 C 0.58718(11) 0.18511(11) 0.09472(10) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.574136 0.140661 0.073896 0.045 Uiso 1 1 calc R U . . .
C16 C 0.57359(12) 0.24826(12) 0.05865(10) 0.0410(4) Uani 1 1 d . . . . .
H16 H 0.551784 0.246954 0.012855 0.049 Uiso 1 1 calc R U . . .
C17 C 0.59169(13) 0.31326(12) 0.08913(11) 0.0441(5) Uani 1 1 d . . . . .
H17 H 0.581352 0.356414 0.064581 0.053 Uiso 1 1 calc R U . . .
C18 C 0.62509(12) 0.31556(10) 0.15581(10) 0.0367(4) Uani 1 1 d . . . . .
H18 H 0.637444 0.360201 0.176594 0.044 Uiso 1 1 calc R U . . .
C19 C 0.77535(8) 0.21983(8) 0.27833(8) 0.0248(3) Uani 1 1 d . . . . .
C20 C 0.79233(9) 0.15695(9) 0.24189(10) 0.0310(3) Uani 1 1 d . . . . .
H20 H 0.756332 0.135264 0.212045 0.037 Uiso 1 1 calc R U . . .
C21 C 0.86228(10) 0.12631(10) 0.24958(11) 0.0353(4) Uani 1 1 d . . . . .
H21 H 0.873574 0.082945 0.225805 0.042 Uiso 1 1 calc R U . . .
C22 C 0.91541(10) 0.15856(11) 0.29158(11) 0.0377(4) Uani 1 1 d . . . . .
H22 H 0.962671 0.136775 0.297400 0.045 Uiso 1 1 calc R U . . .
C23 C 0.89994(10) 0.22258(12) 0.32523(13) 0.0432(5) Uani 1 1 d . . . . .
H23 H 0.937335 0.245895 0.352170 0.052 Uiso 1 1 calc R U . . .
C24 C 0.82953(10) 0.25268(10) 0.31949(11) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.818432 0.295814 0.343767 0.043 Uiso 1 1 calc R U . . .
C25 C 0.67947(8) 0.34119(8) 0.31508(8) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.72506(10) 0.39411(9) 0.28559(10) 0.0315(3) Uani 1 1 d . . . . .
H26 H 0.758286 0.382652 0.248202 0.038 Uiso 1 1 calc R U . . .
C27 C 0.72124(12) 0.46346(9) 0.31151(11) 0.0386(4) Uani 1 1 d . . . . .
H27 H 0.751954 0.499624 0.291829 0.046 Uiso 1 1 calc R U . . .
C28 C 0.67260(11) 0.47992(10) 0.36610(11) 0.0385(4) Uani 1 1 d . . . . .
H28 H 0.670070 0.527493 0.383415 0.046 Uiso 1 1 calc R U . . .
C29 C 0.62773(10) 0.42782(10) 0.39562(10) 0.0342(3) Uani 1 1 d . . . . .
H29 H 0.594521 0.439717 0.432897 0.041 Uiso 1 1 calc R U . . .
C30 C 0.63130(9) 0.35790(9) 0.37062(9) 0.0276(3) Uani 1 1 d . . . . .
H30 H 0.601157 0.321825 0.391240 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C31 1.328(4) . ?
F3 C31 1.338(4) . ?
F4 C31 1.329(4) . ?
C31 S1 1.831(3) . ?
S1 O3 1.426(2) . ?
S1 O2 1.446(2) . ?
S1 N1 1.578(2) . ?
N1 S2 1.5716(19) . ?
F5 C32 1.323(4) . ?
F6 C32 1.298(5) . ?
F7 C32 1.332(4) . ?
C32 S2 1.808(3) . ?
S2 O5 1.4216(19) . ?
S2 O4 1.430(2) . ?
F2B C31B 1.326(16) . ?
F3B C31B 1.322(16) . ?
F4B C31B 1.321(16) . ?
C31B S1B 1.836(14) . ?
S1B O2B 1.415(11) . ?
S1B O3B 1.428(11) . ?
S1B N1B 1.595(12) . ?
N1B S2B 1.508(10) . ?
F5B C32B 1.334(15) . ?
F6B C32B 1.288(16) . ?
F7B C32B 1.312(15) . ?
C32B S2B 1.772(13) . ?
S2B O4B 1.396(11) . ?
S2B O5B 1.477(11) . ?
P1 C10 1.7871(14) . ?
P1 C19 1.7954(15) . ?
P1 C25 1.7969(16) . ?
P1 C13 1.8015(16) . ?
F1 C2 1.303(3) . ?
F1B C6 1.215(4) . ?
O1 C7 1.3709(18) . ?
O1 C1 1.388(2) . ?
C1 C2 1.369(3) . ?
C1 C6 1.377(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.396(2) . ?
C25 C26 1.402(2) . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 C31 F4 107.8(3) . . ?
F2 C31 F3 107.3(3) . . ?
F4 C31 F3 109.9(3) . . ?
F2 C31 S1 111.5(2) . . ?
F4 C31 S1 111.5(2) . . ?
F3 C31 S1 108.6(2) . . ?
O3 S1 O2 118.84(16) . . ?
O3 S1 N1 117.23(16) . . ?
O2 S1 N1 107.77(13) . . ?
O3 S1 C31 105.10(15) . . ?
O2 S1 C31 102.91(17) . . ?
N1 S1 C31 102.61(15) . . ?
S2 N1 S1 126.20(13) . . ?
F6 C32 F5 104.7(3) . . ?
F6 C32 F7 110.9(3) . . ?
F5 C32 F7 107.5(4) . . ?
F6 C32 S2 112.1(3) . . ?
F5 C32 S2 112.0(3) . . ?
F7 C32 S2 109.4(2) . . ?
O5 S2 O4 117.29(15) . . ?
O5 S2 N1 117.06(11) . . ?
O4 S2 N1 109.89(13) . . ?
O5 S2 C32 104.88(17) . . ?
O4 S2 C32 103.30(19) . . ?
N1 S2 C32 102.03(14) . . ?
F4B C31B F3B 104.4(14) . . ?
F4B C31B F2B 116.5(15) . . ?
F3B C31B F2B 109.0(15) . . ?
F4B C31B S1B 109.0(11) . . ?
F3B C31B S1B 107.2(12) . . ?
F2B C31B S1B 110.3(11) . . ?
O2B S1B O3B 120.0(9) . . ?
O2B S1B N1B 117.3(8) . . ?
O3B S1B N1B 112.7(8) . . ?
O2B S1B C31B 103.1(9) . . ?
O3B S1B C31B 104.2(9) . . ?
N1B S1B C31B 94.2(8) . . ?
S2B N1B S1B 120.7(8) . . ?
F6B C32B F7B 113.5(15) . . ?
F6B C32B F5B 90.5(13) . . ?
F7B C32B F5B 112.8(14) . . ?
F6B C32B S2B 115.2(12) . . ?
F7B C32B S2B 114.3(12) . . ?
F5B C32B S2B 108.1(11) . . ?
O4B S2B O5B 103.9(10) . . ?
O4B S2B N1B 125.0(9) . . ?
O5B S2B N1B 107.0(7) . . ?
O4B S2B C32B 104.0(9) . . ?
O5B S2B C32B 103.7(8) . . ?
N1B S2B C32B 111.2(7) . . ?
C10 P1 C19 107.69(7) . . ?
C10 P1 C25 109.83(7) . . ?
C19 P1 C25 109.68(7) . . ?
C10 P1 C13 107.03(7) . . ?
C19 P1 C13 112.54(7) . . ?
C25 P1 C13 109.97(7) . . ?
C7 O1 C1 118.45(13) . . ?
C2 C1 C6 118.61(17) . . ?
C2 C1 O1 120.46(19) . . ?
C6 C1 O1 120.80(18) . . ?
F1 C2 C1 117.2(2) . . ?
F1 C2 C3 121.3(2) . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.00(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
F1B C6 C1 115.1(3) . . ?
F1B C6 C5 123.7(3) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C12 122.98(13) . . ?
O1 C7 C8 115.57(13) . . ?
C12 C7 C8 121.43(13) . . ?
C9 C8 C7 119.42(14) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.14(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.57(13) . . ?
C11 C10 P1 118.81(11) . . ?
C9 C10 P1 121.59(11) . . ?
C12 C11 C10 120.65(13) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C7 C12 C11 118.78(13) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C18 C13 C14 119.49(16) . . ?
C18 C13 P1 121.57(13) . . ?
C14 C13 P1 118.88(12) . . ?
C15 C14 C13 120.13(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.95(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.25(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.21(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.92(18) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C19 C20 119.63(15) . . ?
C24 C19 P1 120.40(12) . . ?
C20 C19 P1 119.68(12) . . ?
C21 C20 C19 119.60(16) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.41(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.17(17) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.86(18) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.22(17) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 120.22(14) . . ?
C30 C25 P1 120.48(11) . . ?
C26 C25 P1 119.27(12) . . ?
C27 C26 C25 119.46(16) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.05(17) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.73(16) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.94(17) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.59(15) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_JD_POP_0m
_database_code_depnum_ccdc_archive 'CCDC 1986292'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT089_JD_POP_0m           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       6.24 Note
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT340_JD_POP_0m           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0046 Ang.
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT911_JD_POP_0m           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         10 Report
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT913_JD_POP_0m           
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          5 Note
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT915_JD_POP_0m           
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         61 %
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
# Added during the CSD deposition process: Tuesday 25 February 2020 10:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'(4-phenoxyphenyl)triphenylphosphonium bistriflimide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 O P, C2 F6 N O4 S2'
_chemical_formula_sum            'C32 H24 F6 N O5 P S2'
_chemical_formula_weight         711.61

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   18.1884(8)
_cell_length_b                   9.1975(4)
_cell_length_c                   18.6788(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3124.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9332
_cell_measurement_theta_min      5.3895
_cell_measurement_theta_max      80.5363

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.739
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            34993
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.863
_diffrn_reflns_theta_max         80.721
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.840
_reflns_number_total             5537
_reflns_number_gt                5354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_max     0.612
_reflns_Friedel_fraction_full    0.672

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refined as a 2-component inversion twin.

The anion is disordered by a pseudo-mirror operation. The two disordered 
moieties were restrained to have similar geometries. Uij components of ADPs 
for disordered atoms closer to each other than 2.0 Angstrom were restrained 
to be similar. Subject to these conditions the occupancy ratio refined to 
 0.783(3) to  0.217(3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.8875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5537
_refine_ls_number_parameters     561
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.58459(16) 0.3767(3) 0.6225(2) 0.0632(8) Uani 0.783(3) 1 d D U P A 1
F2 F 0.4960(2) 0.4331(4) 0.6918(2) 0.0753(10) Uani 0.783(3) 1 d D U P A 1
F3 F 0.49794(18) 0.5119(3) 0.58362(19) 0.0637(8) Uani 0.783(3) 1 d D U P A 1
S1 S 0.58916(16) 0.6423(3) 0.67232(18) 0.0380(5) Uani 0.783(3) 1 d D U P A 1
C31 C 0.5390(4) 0.4818(6) 0.6396(4) 0.0444(12) Uani 0.783(3) 1 d D U P A 1
O2 O 0.5341(2) 0.7405(4) 0.6966(2) 0.0510(8) Uani 0.783(3) 1 d D U P A 1
O3 O 0.63932(19) 0.5830(4) 0.72413(18) 0.0508(8) Uani 0.783(3) 1 d D U P A 1
N1 N 0.63666(18) 0.6904(4) 0.6054(2) 0.0397(7) Uani 0.783(3) 1 d D U P A 1
O4 O 0.53173(16) 0.8184(4) 0.5403(2) 0.0541(8) Uani 0.783(3) 1 d D U P A 1
O5 O 0.6479(2) 0.7622(4) 0.48079(19) 0.0633(9) Uani 0.783(3) 1 d D U P A 1
S2 S 0.6088(2) 0.7962(4) 0.5448(2) 0.0377(5) Uani 0.783(3) 1 d D U P A 1
C32 C 0.6442(5) 0.9730(7) 0.5727(5) 0.0587(14) Uani 0.783(3) 1 d D U P A 1
F4 F 0.6223(3) 1.0085(4) 0.6356(2) 0.0946(14) Uani 0.783(3) 1 d D U P A 1
F5 F 0.6219(3) 1.0724(4) 0.5257(2) 0.0891(13) Uani 0.783(3) 1 d D U P A 1
F6 F 0.7170(2) 0.9738(5) 0.5716(3) 0.0963(13) Uani 0.783(3) 1 d D U P A 1
F1B F 0.5559(7) 0.3872(12) 0.6831(7) 0.075(3) Uani 0.217(3) 1 d D U P A 2
F2B F 0.4679(5) 0.4877(12) 0.6304(7) 0.062(3) Uani 0.217(3) 1 d D U P A 2
F3B F 0.5710(7) 0.4586(12) 0.5759(6) 0.069(3) Uani 0.217(3) 1 d D U P A 2
S1B S 0.5737(6) 0.6685(12) 0.6718(7) 0.043(2) Uani 0.217(3) 1 d D U P A 2
C31B C 0.5407(12) 0.492(2) 0.6377(12) 0.050(3) Uani 0.217(3) 1 d D U P A 2
O2B O 0.5268(8) 0.6953(17) 0.7315(7) 0.065(4) Uani 0.217(3) 1 d D U P A 2
O3B O 0.6498(5) 0.6423(13) 0.6831(7) 0.052(3) Uani 0.217(3) 1 d D U P A 2
N1B N 0.5531(7) 0.7750(13) 0.6077(7) 0.043(2) Uani 0.217(3) 1 d D U P A 2
O4B O 0.5630(8) 0.8619(15) 0.4865(7) 0.068(3) Uani 0.217(3) 1 d D U P A 2
O5B O 0.6685(7) 0.7314(13) 0.5342(8) 0.063(3) Uani 0.217(3) 1 d D U P A 2
S2B S 0.6064(9) 0.8176(17) 0.5453(9) 0.047(2) Uani 0.217(3) 1 d D U P A 2
C32B C 0.6446(13) 0.992(2) 0.5740(16) 0.058(3) Uani 0.217(3) 1 d D U P A 2
F4B F 0.6932(8) 1.0402(12) 0.5297(8) 0.080(3) Uani 0.217(3) 1 d D U P A 2
F5B F 0.5923(9) 1.0911(14) 0.5823(9) 0.093(4) Uani 0.217(3) 1 d D U P A 2
F6B F 0.6760(10) 0.9821(17) 0.6370(9) 0.085(4) Uani 0.217(3) 1 d D U P A 2
P1 P 0.31803(3) 0.55464(6) 0.44999(5) 0.02689(14) Uani 1 1 d . . . . .
O1 O 0.51115(12) 0.9148(2) 0.26574(14) 0.0457(5) Uani 1 1 d . . . . .
C1 C 0.37628(15) 0.6605(3) 0.39305(15) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.45276(15) 0.6523(3) 0.40201(16) 0.0315(6) Uani 1 1 d . . . . .
H2 H 0.472694 0.588693 0.437086 0.038 Uiso 1 1 calc R U . . .
C3 C 0.49942(15) 0.7355(3) 0.36045(16) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.551138 0.729938 0.367011 0.038 Uiso 1 1 calc R U . . .
C4 C 0.46971(16) 0.8277(3) 0.30877(16) 0.0326(6) Uani 1 1 d . . . . .
C5 C 0.39417(17) 0.8362(3) 0.29923(17) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.374426 0.898853 0.263675 0.042 Uiso 1 1 calc R U . . .
C6 C 0.34755(15) 0.7537(3) 0.34125(16) 0.0317(6) Uani 1 1 d . . . . .
H6 H 0.295851 0.760596 0.334850 0.038 Uiso 1 1 calc R U . . .
C7 C 0.58800(17) 0.9048(3) 0.27016(18) 0.0391(7) Uani 1 1 d . . . . .
C8 C 0.62429(19) 0.8382(3) 0.21457(18) 0.0427(7) Uani 1 1 d . . . . .
H8 H 0.597575 0.799587 0.175219 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7005(2) 0.8280(4) 0.2166(2) 0.0505(8) Uani 1 1 d . . . . .
H9 H 0.726286 0.782945 0.178271 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7384(2) 0.8829(4) 0.2737(2) 0.0557(9) Uani 1 1 d . . . . .
H10 H 0.790480 0.875401 0.275114 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7011(3) 0.9496(4) 0.3296(2) 0.0582(10) Uani 1 1 d . . . . .
H11 H 0.727677 0.986696 0.369427 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6255(2) 0.9619(4) 0.3274(2) 0.0505(8) Uani 1 1 d . . . . .
H12 H 0.599717 1.009307 0.365030 0.061 Uiso 1 1 calc R U . . .
C13 C 0.22690(15) 0.5602(3) 0.41281(15) 0.0295(5) Uani 1 1 d . . . . .
C14 C 0.21249(16) 0.4854(3) 0.34978(17) 0.0356(6) Uani 1 1 d . . . . .
H14 H 0.248505 0.422403 0.329926 0.043 Uiso 1 1 calc R U . . .
C15 C 0.14542(18) 0.5032(3) 0.31607(18) 0.0403(7) Uani 1 1 d . . . . .
H15 H 0.135676 0.453335 0.272548 0.048 Uiso 1 1 calc R U . . .
C16 C 0.09231(16) 0.5933(3) 0.34541(19) 0.0415(7) Uani 1 1 d . . . . .
H16 H 0.046502 0.606137 0.321811 0.050 Uiso 1 1 calc R U . . .
C17 C 0.10628(18) 0.6646(4) 0.4092(2) 0.0450(8) Uani 1 1 d . . . . .
H17 H 0.069327 0.723780 0.430237 0.054 Uiso 1 1 calc R U . . .
C18 C 0.17372(16) 0.6500(3) 0.44242(19) 0.0389(6) Uani 1 1 d . . . . .
H18 H 0.183662 0.701432 0.485455 0.047 Uiso 1 1 calc R U . . .
C19 C 0.35475(14) 0.3723(3) 0.45070(16) 0.0305(5) Uani 1 1 d . . . . .
C20 C 0.3509(2) 0.2854(4) 0.51091(19) 0.0499(9) Uani 1 1 d . . . . .
H20 H 0.328463 0.320874 0.553401 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3800(3) 0.1462(4) 0.5089(2) 0.0618(11) Uani 1 1 d . . . . .
H21 H 0.376555 0.085714 0.549985 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4138(2) 0.0946(3) 0.4481(2) 0.0488(8) Uani 1 1 d . . . . .
H22 H 0.434905 0.000189 0.447913 0.059 Uiso 1 1 calc R U . . .
C23 C 0.41695(16) 0.1801(3) 0.38738(18) 0.0362(6) Uani 1 1 d . . . . .
H23 H 0.439199 0.143560 0.345030 0.043 Uiso 1 1 calc R U . . .
C24 C 0.38767(16) 0.3192(3) 0.38828(17) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.389966 0.378375 0.346637 0.039 Uiso 1 1 calc R U . . .
C25 C 0.31687(15) 0.6298(3) 0.53906(16) 0.0305(5) Uani 1 1 d . . . . .
C26 C 0.36714(16) 0.7362(3) 0.55778(16) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.401683 0.770334 0.523542 0.040 Uiso 1 1 calc R U . . .
C27 C 0.36703(18) 0.7928(3) 0.62648(17) 0.0390(7) Uani 1 1 d . . . . .
H27 H 0.402105 0.864508 0.639630 0.047 Uiso 1 1 calc R U . . .
C28 C 0.31613(19) 0.7452(3) 0.67572(18) 0.0434(7) Uani 1 1 d . . . . .
H28 H 0.315587 0.785821 0.722466 0.052 Uiso 1 1 calc R U . . .
C29 C 0.26558(19) 0.6382(4) 0.65764(17) 0.0443(7) Uani 1 1 d . . . . .
H29 H 0.231038 0.605094 0.692111 0.053 Uiso 1 1 calc R U . . .
C30 C 0.26557(17) 0.5797(3) 0.58898(17) 0.0383(6) Uani 1 1 d . . . . .
H30 H 0.231112 0.506539 0.576183 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C31 1.313(7) . ?
F2 C31 1.328(7) . ?
F3 C31 1.314(7) . ?
S1 O2 1.422(3) . ?
S1 O3 1.437(4) . ?
S1 N1 1.582(5) . ?
S1 C31 1.840(6) . ?
N1 S2 1.577(5) . ?
O4 S2 1.419(5) . ?
O5 S2 1.426(5) . ?
S2 C32 1.825(6) . ?
C32 F4 1.283(11) . ?
C32 F6 1.324(9) . ?
C32 F5 1.331(8) . ?
F1B C31B 1.31(2) . ?
F2B C31B 1.33(2) . ?
F3B C31B 1.32(2) . ?
S1B O3B 1.421(12) . ?
S1B O2B 1.426(15) . ?
S1B N1B 1.592(14) . ?
S1B C31B 1.846(18) . ?
N1B S2B 1.566(17) . ?
O4B S2B 1.412(17) . ?
O5B S2B 1.396(16) . ?
S2B C32B 1.826(18) . ?
C32B F4B 1.29(3) . ?
C32B F6B 1.31(2) . ?
C32B F5B 1.33(2) . ?
P1 C1 1.789(3) . ?
P1 C13 1.798(3) . ?
P1 C25 1.802(3) . ?
P1 C19 1.806(3) . ?
O1 C4 1.362(3) . ?
O1 C7 1.403(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.373(5) . ?
C7 C8 1.375(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.2(3) . . ?
O2 S1 N1 117.3(3) . . ?
O3 S1 N1 106.9(3) . . ?
O2 S1 C31 105.4(3) . . ?
O3 S1 C31 103.5(3) . . ?
N1 S1 C31 103.4(3) . . ?
F1 C31 F3 108.7(5) . . ?
F1 C31 F2 107.5(5) . . ?
F3 C31 F2 108.7(5) . . ?
F1 C31 S1 111.0(4) . . ?
F3 C31 S1 112.2(4) . . ?
F2 C31 S1 108.6(4) . . ?
S2 N1 S1 124.3(3) . . ?
O4 S2 O5 118.3(4) . . ?
O4 S2 N1 116.7(3) . . ?
O5 S2 N1 107.8(3) . . ?
O4 S2 C32 103.8(4) . . ?
O5 S2 C32 105.0(4) . . ?
N1 S2 C32 103.4(3) . . ?
F4 C32 F6 108.9(6) . . ?
F4 C32 F5 109.6(7) . . ?
F6 C32 F5 106.9(7) . . ?
F4 C32 S2 112.2(6) . . ?
F6 C32 S2 110.7(5) . . ?
F5 C32 S2 108.4(5) . . ?
O3B S1B O2B 119.8(13) . . ?
O3B S1B N1B 116.4(10) . . ?
O2B S1B N1B 109.9(10) . . ?
O3B S1B C31B 102.7(10) . . ?
O2B S1B C31B 103.2(11) . . ?
N1B S1B C31B 101.9(10) . . ?
F1B C31B F3B 108.0(17) . . ?
F1B C31B F2B 104.8(16) . . ?
F3B C31B F2B 108.8(17) . . ?
F1B C31B S1B 110.7(14) . . ?
F3B C31B S1B 111.8(14) . . ?
F2B C31B S1B 112.5(14) . . ?
S2B N1B S1B 124.7(11) . . ?
O5B S2B O4B 120.1(15) . . ?
O5B S2B N1B 118.0(12) . . ?
O4B S2B N1B 107.8(12) . . ?
O5B S2B C32B 103.5(13) . . ?
O4B S2B C32B 100.8(12) . . ?
N1B S2B C32B 103.6(13) . . ?
F4B C32B F6B 107.5(18) . . ?
F4B C32B F5B 109.1(19) . . ?
F6B C32B F5B 105(2) . . ?
F4B C32B S2B 112.1(18) . . ?
F6B C32B S2B 111.7(16) . . ?
F5B C32B S2B 111.4(15) . . ?
C1 P1 C13 107.51(13) . . ?
C1 P1 C25 110.32(13) . . ?
C13 P1 C25 109.57(13) . . ?
C1 P1 C19 106.91(12) . . ?
C13 P1 C19 111.72(12) . . ?
C25 P1 C19 110.73(13) . . ?
C4 O1 C7 118.6(2) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 P1 121.7(2) . . ?
C2 C1 P1 119.1(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O1 C4 C5 116.0(3) . . ?
O1 C4 C3 123.5(3) . . ?
C5 C4 C3 120.5(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 121.4(3) . . ?
C12 C7 O1 121.0(3) . . ?
C8 C7 O1 117.6(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C12 C11 119.1(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 P1 120.4(2) . . ?
C14 C13 P1 119.2(2) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 P1 121.6(2) . . ?
C24 C19 P1 118.4(2) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 120.4(3) . . ?
C26 C25 P1 119.8(2) . . ?
C30 C25 P1 119.8(2) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 C31 F1 -173.4(5) . . . . ?
O3 S1 C31 F1 -48.6(5) . . . . ?
N1 S1 C31 F1 62.9(5) . . . . ?
O2 S1 C31 F3 64.8(5) . . . . ?
O3 S1 C31 F3 -170.4(4) . . . . ?
N1 S1 C31 F3 -59.0(5) . . . . ?
O2 S1 C31 F2 -55.3(5) . . . . ?
O3 S1 C31 F2 69.5(5) . . . . ?
N1 S1 C31 F2 -179.1(4) . . . . ?
O2 S1 N1 S2 -28.0(5) . . . . ?
O3 S1 N1 S2 -163.5(3) . . . . ?
C31 S1 N1 S2 87.6(4) . . . . ?
S1 N1 S2 O4 -17.1(5) . . . . ?
S1 N1 S2 O5 -153.0(3) . . . . ?
S1 N1 S2 C32 96.1(5) . . . . ?
O4 S2 C32 F4 65.1(6) . . . . ?
O5 S2 C32 F4 -170.1(5) . . . . ?
N1 S2 C32 F4 -57.2(6) . . . . ?
O4 S2 C32 F6 -173.0(6) . . . . ?
O5 S2 C32 F6 -48.2(7) . . . . ?
N1 S2 C32 F6 64.7(7) . . . . ?
O4 S2 C32 F5 -56.1(7) . . . . ?
O5 S2 C32 F5 68.7(7) . . . . ?
N1 S2 C32 F5 -178.4(6) . . . . ?
O3B S1B C31B F1B 56.6(18) . . . . ?
O2B S1B C31B F1B -68.6(18) . . . . ?
N1B S1B C31B F1B 177.4(15) . . . . ?
O3B S1B C31B F3B -63.8(18) . . . . ?
O2B S1B C31B F3B 171.0(15) . . . . ?
N1B S1B C31B F3B 57.0(17) . . . . ?
O3B S1B C31B F2B 173.5(15) . . . . ?
O2B S1B C31B F2B 48.3(18) . . . . ?
N1B S1B C31B F2B -65.7(17) . . . . ?
O3B S1B N1B S2B 17.4(18) . . . . ?
O2B S1B N1B S2B 157.7(13) . . . . ?
C31B S1B N1B S2B -93.3(14) . . . . ?
S1B N1B S2B O5B 17(2) . . . . ?
S1B N1B S2B O4B 156.9(12) . . . . ?
S1B N1B S2B C32B -96.8(14) . . . . ?
O5B S2B C32B F4B 53.1(19) . . . . ?
O4B S2B C32B F4B -71.7(19) . . . . ?
N1B S2B C32B F4B 176.8(16) . . . . ?
O5B S2B C32B F6B -68(2) . . . . ?
O4B S2B C32B F6B 168(2) . . . . ?
N1B S2B C32B F6B 56(2) . . . . ?
O5B S2B C32B F5B 175.7(19) . . . . ?
O4B S2B C32B F5B 51(2) . . . . ?
N1B S2B C32B F5B -61(2) . . . . ?
C13 P1 C1 C6 13.6(3) . . . . ?
C25 P1 C1 C6 -105.8(2) . . . . ?
C19 P1 C1 C6 133.7(2) . . . . ?
C13 P1 C1 C2 -168.1(2) . . . . ?
C25 P1 C1 C2 72.5(2) . . . . ?
C19 P1 C1 C2 -48.0(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
P1 C1 C2 C3 -178.1(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C7 O1 C4 C5 -176.4(3) . . . . ?
C7 O1 C4 C3 4.3(4) . . . . ?
C2 C3 C4 O1 179.4(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
O1 C4 C5 C6 -178.9(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
P1 C1 C6 C5 178.6(2) . . . . ?
C4 O1 C7 C12 -74.1(4) . . . . ?
C4 O1 C7 C8 107.0(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
O1 C7 C8 C9 179.2(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
O1 C7 C12 C11 179.9(3) . . . . ?
C10 C11 C12 C7 1.4(5) . . . . ?
C1 P1 C13 C18 -102.2(3) . . . . ?
C25 P1 C13 C18 17.7(3) . . . . ?
C19 P1 C13 C18 140.8(2) . . . . ?
C1 P1 C13 C14 71.1(2) . . . . ?
C25 P1 C13 C14 -169.0(2) . . . . ?
C19 P1 C13 C14 -45.9(3) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
P1 C13 C14 C15 -172.1(2) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C18 2.2(5) . . . . ?
C16 C17 C18 C13 -1.9(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
P1 C13 C18 C17 173.5(3) . . . . ?
C1 P1 C19 C20 146.1(3) . . . . ?
C13 P1 C19 C20 -96.5(3) . . . . ?
C25 P1 C19 C20 25.9(3) . . . . ?
C1 P1 C19 C24 -33.9(3) . . . . ?
C13 P1 C19 C24 83.4(2) . . . . ?
C25 P1 C19 C24 -154.1(2) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
P1 C19 C20 C21 -179.9(3) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 -2.1(7) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 C19 -0.2(5) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
P1 C19 C24 C23 179.4(2) . . . . ?
C1 P1 C25 C26 -11.3(3) . . . . ?
C13 P1 C25 C26 -129.5(2) . . . . ?
C19 P1 C25 C26 106.8(2) . . . . ?
C1 P1 C25 C30 169.1(2) . . . . ?
C13 P1 C25 C30 50.9(3) . . . . ?
C19 P1 C25 C30 -72.8(3) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
P1 C25 C26 C27 -179.1(2) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
P1 C25 C30 C29 179.7(2) . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_JD_POP_PF_0m
_database_code_depnum_ccdc_archive 'CCDC 1986294'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_JD_POP_PF_0m        
;
PROBLEM: Atom C51B      (Anion/Solvent) ADP max/min Ratio        4.3 oblate
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT906_JD_POP_PF_0m        
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.746 Check
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT910_JD_POP_PF_0m        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT911_JD_POP_PF_0m        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         36 Report
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
# Added during the CSD deposition process: Tuesday 25 February 2020 10:35 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'(4-fluorphenyl)triphenylphosphonium bistriflimide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 F P, C2 F6 N O4 S2'
_chemical_formula_sum            'C26 H19 F7 N O4 P S2'
_chemical_formula_weight         637.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5981(8)
_cell_length_b                   13.6324(11)
_cell_length_c                   22.2398(18)
_cell_angle_alpha                102.938(3)
_cell_angle_beta                 92.159(3)
_cell_angle_gamma                109.211(3)
_cell_volume                     2658.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.2644
_cell_measurement_theta_max      31.0849

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.345
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            71141
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         31.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16986
_reflns_number_gt                12700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
In both p-F-Ph-PPh3 cations the fluorine atom is disordered over all four 
possible para positions. All C-F bond lengths in the cations were restrained
to be similar. The total occupancy was each constrained to one fluorine. 
Subject to these conditions the occupancy rates for the F atoms refined to 
0.493(3), 0.080(3), 0.175(3) and 0.251(3) for the cation of P1, and to 
0.497(3), 0.079(3), 0.248(3) and 0.176(3) for the cation of P2.

The two anions are disordered over each two orientations. The four disordered 
moieties were restrained to have similar geometries. Uij components of ADPs 
for disordered atoms closer to each other than 2.0 Angstrom were restrained 
to be similar. Subject to these conditions the occupancy ratio refined to 
0.9503(12) to 0.0497(12) for the molecule of N1, and to 0.8698(16) to 
0.1302(16) for the molecule of N2. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+1.1539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16986
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     1242
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 1.17210(18) 0.99828(10) 0.52884(8) 0.0586(4) Uani 0.9503(12) 1 d D U P A 1
F4 F 1.20854(19) 0.88518(11) 0.45244(6) 0.0540(4) Uani 0.9503(12) 1 d D U P A 1
F5 F 1.36565(14) 0.95446(12) 0.53441(7) 0.0565(4) Uani 0.9503(12) 1 d D U P A 1
C49 C 1.2215(2) 0.91754(16) 0.51373(9) 0.0347(4) Uani 0.9503(12) 1 d D U P A 1
S1 S 1.12433(9) 0.80830(7) 0.54849(4) 0.02601(13) Uani 0.9503(12) 1 d D U P A 1
O1 O 1.14400(17) 0.86056(13) 0.61326(6) 0.0464(4) Uani 0.9503(12) 1 d D U P A 1
O2 O 1.19032(15) 0.72863(12) 0.52884(7) 0.0383(3) Uani 0.9503(12) 1 d D U P A 1
N1 N 0.95741(15) 0.77783(12) 0.52274(7) 0.0299(3) Uani 0.9503(12) 1 d D U P A 1
S2 S 0.87408(8) 0.69111(6) 0.46141(3) 0.02465(12) Uani 0.9503(12) 1 d D U P A 1
O3 O 0.75439(18) 0.71877(15) 0.43941(8) 0.0507(4) Uani 0.9503(12) 1 d D U P A 1
O4 O 0.96350(15) 0.65729(12) 0.41752(6) 0.0386(3) Uani 0.9503(12) 1 d D U P A 1
C50 C 0.7817(2) 0.57298(16) 0.48979(9) 0.0360(4) Uani 0.9503(12) 1 d D U P A 1
F6 F 0.69240(19) 0.59253(13) 0.53149(8) 0.0621(4) Uani 0.9503(12) 1 d D U P A 1
F7 F 0.70052(18) 0.49338(11) 0.44244(7) 0.0626(4) Uani 0.9503(12) 1 d D U P A 1
F8 F 0.87876(18) 0.54071(11) 0.51565(7) 0.0584(4) Uani 0.9503(12) 1 d D U P A 1
F3B F 1.301(3) 0.909(2) 0.4700(11) 0.056(5) Uani 0.0497(12) 1 d D U P A 2
F4B F 1.108(2) 0.9525(18) 0.4809(11) 0.048(4) Uani 0.0497(12) 1 d D U P A 2
F5B F 1.288(3) 1.0112(17) 0.5571(10) 0.054(5) Uani 0.0497(12) 1 d D U P A 2
C49B C 1.209(2) 0.9281(16) 0.5109(10) 0.039(4) Uani 0.0497(12) 1 d D U P A 2
S1B S 1.122(2) 0.8113(14) 0.5405(8) 0.035(3) Uani 0.0497(12) 1 d D U P A 2
O1B O 1.031(2) 0.842(2) 0.5843(9) 0.036(4) Uani 0.0497(12) 1 d D U P A 2
O2B O 1.244(2) 0.781(2) 0.5594(11) 0.036(4) Uani 0.0497(12) 1 d D U P A 2
N1B N 1.0344(19) 0.7228(17) 0.4802(9) 0.035(3) Uani 0.0497(12) 1 d D U P A 2
S2B S 0.8716(18) 0.6895(14) 0.4496(7) 0.042(3) Uani 0.0497(12) 1 d D U P A 2
O3B O 0.804(3) 0.7683(18) 0.4657(11) 0.033(4) Uani 0.0497(12) 1 d D U P A 2
O4B O 0.859(3) 0.636(2) 0.3860(8) 0.048(5) Uani 0.0497(12) 1 d D U P A 2
C50B C 0.767(2) 0.5826(16) 0.4835(10) 0.041(4) Uani 0.0497(12) 1 d D U P A 2
F6B F 0.623(2) 0.5448(19) 0.4621(12) 0.051(5) Uani 0.0497(12) 1 d D U P A 2
F7B F 0.813(3) 0.4990(17) 0.4714(12) 0.053(5) Uani 0.0497(12) 1 d D U P A 2
F8B F 0.774(3) 0.612(2) 0.5445(9) 0.049(5) Uani 0.0497(12) 1 d D U P A 2
F9 F 0.82294(18) 0.23999(19) 0.08664(9) 0.0642(5) Uani 0.8698(16) 1 d D U P B 1
F10 F 0.6596(3) 0.09617(14) 0.03199(9) 0.0650(5) Uani 0.8698(16) 1 d D U P B 1
F11 F 0.5934(2) 0.20170(18) 0.10214(8) 0.0579(5) Uani 0.8698(16) 1 d D U P B 1
C51 C 0.6842(3) 0.1986(3) 0.05866(14) 0.0380(6) Uani 0.8698(16) 1 d D U P B 1
S3 S 0.65970(12) 0.27196(8) 0.00268(5) 0.02639(16) Uani 0.8698(16) 1 d D U P B
1
O5 O 0.6867(2) 0.37811(13) 0.03969(8) 0.0430(4) Uani 0.8698(16) 1 d D U P B 1
O6 O 0.76070(18) 0.25475(16) -0.04091(7) 0.0469(4) Uani 0.8698(16) 1 d D U P B
1
N2 N 0.49719(18) 0.20797(13) -0.02966(7) 0.0287(3) Uani 0.8698(16) 1 d D U P B
1
S4 S 0.35322(13) 0.23322(11) -0.01096(5) 0.02697(19) Uani 0.8698(16) 1 d D U P
B 1
O7 O 0.36267(18) 0.29822(15) 0.04997(6) 0.0438(4) Uani 0.8698(16) 1 d D U P B 1
O8 O 0.2291(2) 0.13746(16) -0.03333(10) 0.0536(5) Uani 0.8698(16) 1 d D U P B 1
C52 C 0.3324(3) 0.3157(2) -0.06223(12) 0.0376(5) Uani 0.8698(16) 1 d D U P B 1
F12 F 0.4424(2) 0.40898(13) -0.04943(9) 0.0676(5) Uani 0.8698(16) 1 d D U P B 1
F13 F 0.3301(3) 0.26756(18) -0.12153(7) 0.0627(5) Uani 0.8698(16) 1 d D U P B 1
F14 F 0.2067(2) 0.3352(2) -0.05656(9) 0.0696(5) Uani 0.8698(16) 1 d D U P B 1
F9B F 0.7935(11) 0.1739(12) 0.0591(6) 0.064(3) Uani 0.1302(16) 1 d D U P B 2
F10B F 0.5572(15) 0.0958(9) 0.0496(6) 0.070(3) Uani 0.1302(16) 1 d D U P B 2
F11B F 0.6668(17) 0.2373(13) 0.1223(6) 0.073(3) Uani 0.1302(16) 1 d D U P B 2
C51B C 0.6648(17) 0.1896(12) 0.0636(7) 0.038(3) Uani 0.1302(16) 1 d D U P B 2
S3B S 0.6422(10) 0.2760(8) 0.0158(4) 0.0482(19) Uani 0.1302(16) 1 d D U P B 2
O5B O 0.7642(14) 0.3724(11) 0.0391(7) 0.066(4) Uani 0.1302(16) 1 d D U P B 2
O6B O 0.6312(13) 0.2129(11) -0.0473(4) 0.058(3) Uani 0.1302(16) 1 d D U P B 2
N2B N 0.4956(9) 0.2996(8) 0.0340(5) 0.0325(19) Uani 0.1302(16) 1 d D U P B 2
S4B S 0.3326(9) 0.2345(7) 0.0028(3) 0.0292(13) Uani 0.1302(16) 1 d D U P B 2
O7B O 0.2315(11) 0.2534(9) 0.0455(4) 0.038(2) Uani 0.1302(16) 1 d D U P B 2
O8B O 0.3047(12) 0.1262(7) -0.0315(5) 0.033(2) Uani 0.1302(16) 1 d D U P B 2
C52B C 0.3044(17) 0.3001(12) -0.0560(7) 0.048(3) Uani 0.1302(16) 1 d D U P B 2
F12B F 0.3249(14) 0.4031(7) -0.0315(5) 0.052(2) Uani 0.1302(16) 1 d D U P B 2
F13B F 0.3953(13) 0.2979(10) -0.0999(5) 0.049(2) Uani 0.1302(16) 1 d D U P B 2
F14B F 0.1659(11) 0.2566(11) -0.0838(5) 0.057(2) Uani 0.1302(16) 1 d D U P B 2
P1 P 0.25839(4) 0.29057(3) 0.25513(2) 0.02000(8) Uani 1 1 d . . . . .
P2 P 0.25814(4) 0.79005(3) 0.24783(2) 0.01972(8) Uani 1 1 d . . . . .
F1 F 0.7661(3) 0.64089(18) 0.21942(11) 0.0440(6) Uani 0.493(3) 1 d D . P C 1
F1D F 0.1099(19) -0.0656(11) 0.0344(6) 0.052(5) Uani 0.080(3) 1 d D . P D 2
F1C F -0.2385(7) 0.4369(6) 0.3014(3) 0.048(2) Uani 0.175(3) 1 d D . P E 2
F1B F 0.3936(6) 0.1181(4) 0.45697(19) 0.0427(12) Uani 0.251(3) 1 d D . P F 2
F2 F 0.7609(2) 1.13933(17) 0.20573(11) 0.0406(6) Uani 0.497(3) 1 d D . P G 1
F2D F 0.0921(19) 0.4133(11) 0.0392(7) 0.054(5) Uani 0.079(3) 1 d D . P H 2
F2C F 0.4202(5) 0.6458(4) 0.45982(19) 0.0401(12) Uani 0.248(3) 1 d D . P I 2
F2B F -0.2508(7) 0.9231(6) 0.2883(4) 0.052(2) Uani 0.176(3) 1 d D . P J 2
C1 C 0.41463(16) 0.39857(12) 0.24445(6) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.47346(17) 0.49205(12) 0.29292(7) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.430551 0.497299 0.330783 0.031 Uiso 1 1 calc R U . . .
C3 C 0.59400(18) 0.57653(13) 0.28552(8) 0.0293(3) Uani 1 1 d . . . . .
H3 H 0.635917 0.639493 0.318387 0.035 Uiso 1 1 calc R U . . .
C4 C 0.65258(18) 0.56777(14) 0.22932(8) 0.0313(3) Uani 1 1 d D . . . .
H4 H 0.734734 0.626025 0.224069 0.038 Uiso 0.507(3) 1 calc R U P C 2
C5 C 0.59543(19) 0.47718(14) 0.18078(8) 0.0312(3) Uani 1 1 d . . . . .
H5 H 0.637415 0.473379 0.142686 0.037 Uiso 1 1 calc R U . . .
C6 C 0.47589(17) 0.39174(13) 0.18832(7) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.435747 0.328700 0.155381 0.030 Uiso 1 1 calc R U . . .
C7 C 0.30598(16) 0.24170(11) 0.31853(6) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.44862(17) 0.28403(13) 0.35120(7) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.523282 0.340948 0.340464 0.030 Uiso 1 1 calc R U . . .
C9 C 0.48065(18) 0.24254(14) 0.39936(7) 0.0292(3) Uani 1 1 d . . . . .
H9 H 0.577558 0.270665 0.421600 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3712(2) 0.16014(14) 0.41493(7) 0.0305(3) Uani 1 1 d D . . . .
H10 H 0.393603 0.132514 0.448221 0.037 Uiso 0.749(3) 1 calc R U P F 1
C11 C 0.2294(2) 0.11712(13) 0.38292(7) 0.0289(3) Uani 1 1 d . . . . .
H11 H 0.155083 0.060732 0.394251 0.035 Uiso 1 1 calc R U . . .
C12 C 0.19688(17) 0.15732(12) 0.33398(7) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.100600 0.127403 0.311123 0.031 Uiso 1 1 calc R U . . .
C13 C 0.10737(16) 0.33935(12) 0.27068(7) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.04029(18) 0.33497(14) 0.32507(7) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.074853 0.306569 0.355492 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0778(2) 0.37255(15) 0.33445(8) 0.0356(4) Uani 1 1 d . . . . .
H15 H -0.123250 0.370623 0.371580 0.043 Uiso 1 1 calc R U . . .
C16 C -0.12870(19) 0.41268(15) 0.28965(9) 0.0355(4) Uani 1 1 d D . . . .
H16 H -0.210285 0.437084 0.295992 0.043 Uiso 0.825(3) 1 calc R U P E 1
C17 C -0.06212(18) 0.41771(14) 0.23559(8) 0.0317(3) Uani 1 1 d . . . . .
H17 H -0.098049 0.445341 0.205114 0.038 Uiso 1 1 calc R U . . .
C18 C 0.05718(17) 0.38222(13) 0.22622(7) 0.0278(3) Uani 1 1 d . . . . .
H18 H 0.104643 0.387005 0.189724 0.033 Uiso 1 1 calc R U . . .
C19 C 0.20485(16) 0.18162(12) 0.18671(6) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.30321(19) 0.12636(13) 0.17018(7) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.396277 0.147374 0.194711 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2641(2) 0.04059(13) 0.11772(7) 0.0319(3) Uani 1 1 d . . . . .
H21 H 0.330955 0.003507 0.106014 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1275(2) 0.00945(14) 0.08262(7) 0.0354(4) Uani 1 1 d D . . . .
H22 H 0.100510 -0.049739 0.047150 0.042 Uiso 0.920(3) 1 calc R U P D 1
C23 C 0.0305(2) 0.06351(15) 0.09867(8) 0.0356(4) Uani 1 1 d . . . . .
H23 H -0.062813 0.041456 0.074113 0.043 Uiso 1 1 calc R U . . .
C24 C 0.06799(17) 0.15010(13) 0.15054(7) 0.0275(3) Uani 1 1 d . . . . .
H24 H 0.001096 0.187540 0.161296 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40860(16) 0.89782(12) 0.23278(6) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.47255(17) 0.88532(12) 0.17750(7) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.434209 0.819710 0.146325 0.030 Uiso 1 1 calc R U . . .
C27 C 0.59250(18) 0.96917(13) 0.16820(7) 0.0296(3) Uani 1 1 d . . . . .
H27 H 0.635792 0.961996 0.130473 0.036 Uiso 1 1 calc R U . . .
C28 C 0.64777(18) 1.06310(13) 0.21469(8) 0.0294(3) Uani 1 1 d D . . . .
H28 H 0.730986 1.119828 0.208627 0.035 Uiso 0.503(3) 1 calc R U P G 2
C29 C 0.58592(18) 1.07734(12) 0.26985(7) 0.0269(3) Uani 1 1 d . . . . .
H29 H 0.626402 1.142654 0.301142 0.032 Uiso 1 1 calc R U . . .
C30 C 0.46451(17) 0.99515(12) 0.27869(7) 0.0250(3) Uani 1 1 d . . . . .
H30 H 0.418917 1.004417 0.315716 0.030 Uiso 1 1 calc R U . . .
C31 C 0.10405(16) 0.83548(12) 0.26247(6) 0.0218(3) Uani 1 1 d . . . . .
C32 C 0.02998(17) 0.82396(13) 0.31480(7) 0.0262(3) Uani 1 1 d . . . . .
H32 H 0.061116 0.792187 0.344225 0.031 Uiso 1 1 calc R U . . .
C33 C -0.09021(19) 0.85967(15) 0.32335(8) 0.0334(3) Uani 1 1 d . . . . .
H33 H -0.140418 0.853226 0.359049 0.040 Uiso 1 1 calc R U . . .
C34 C -0.13609(19) 0.90433(15) 0.27995(9) 0.0346(4) Uani 1 1 d D . . . .
H34 H -0.218398 0.928002 0.285946 0.042 Uiso 0.824(3) 1 calc R U P J 1
C35 C -0.06386(19) 0.91517(14) 0.22771(9) 0.0331(3) Uani 1 1 d . . . . .
H35 H -0.097091 0.945606 0.198059 0.040 Uiso 1 1 calc R U . . .
C36 C 0.05706(18) 0.88147(13) 0.21885(8) 0.0284(3) Uani 1 1 d . . . . .
H36 H 0.107723 0.889534 0.183408 0.034 Uiso 1 1 calc R U . . .
C37 C 0.31596(16) 0.75213(12) 0.31387(6) 0.0211(3) Uani 1 1 d . . . . .
C38 C 0.45460(17) 0.80857(13) 0.34938(7) 0.0251(3) Uani 1 1 d . . . . .
H38 H 0.521894 0.868974 0.338616 0.030 Uiso 1 1 calc R U . . .
C39 C 0.49312(19) 0.77594(14) 0.40025(7) 0.0297(3) Uani 1 1 d . . . . .
H39 H 0.587267 0.813687 0.424345 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3947(2) 0.68856(14) 0.41593(7) 0.0302(3) Uani 1 1 d D . . . .
H40 H 0.422022 0.666568 0.450849 0.036 Uiso 0.752(3) 1 calc R U P I 1
C41 C 0.2568(2) 0.63245(13) 0.38171(7) 0.0294(3) Uani 1 1 d . . . . .
H41 H 0.189486 0.573187 0.393465 0.035 Uiso 1 1 calc R U . . .
C42 C 0.21758(18) 0.66328(12) 0.33008(7) 0.0260(3) Uani 1 1 d . . . . .
H42 H 0.124019 0.624117 0.305768 0.031 Uiso 1 1 calc R U . . .
C43 C 0.20345(16) 0.67464(11) 0.18274(6) 0.0215(3) Uani 1 1 d . . . . .
C44 C 0.30254(18) 0.61917(13) 0.16799(7) 0.0275(3) Uani 1 1 d . . . . .
H44 H 0.396781 0.642851 0.192034 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2620(2) 0.52949(13) 0.11804(7) 0.0316(3) Uani 1 1 d . . . . .
H45 H 0.329103 0.492211 0.107462 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1237(2) 0.49430(14) 0.08361(7) 0.0341(4) Uani 1 1 d D . . . .
H46 H 0.096280 0.432520 0.049685 0.041 Uiso 0.921(3) 1 calc R U P H 1
C47 C 0.02555(19) 0.54800(14) 0.09807(7) 0.0328(3) Uani 1 1 d . . . . .
H47 H -0.069291 0.522783 0.074305 0.039 Uiso 1 1 calc R U . . .
C48 C 0.06497(17) 0.63928(13) 0.14749(7) 0.0264(3) Uani 1 1 d . . . . .
H48 H -0.001996 0.677046 0.157047 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F3 C49 1.319(3) . ?
F4 C49 1.323(2) . ?
F5 C49 1.330(2) . ?
C49 S1 1.828(2) . ?
S1 O2 1.4258(16) . ?
S1 O1 1.4317(15) . ?
S1 N1 1.5663(16) . ?
N1 S2 1.5721(15) . ?
S2 O4 1.4226(14) . ?
S2 O3 1.4236(15) . ?
S2 C50 1.826(2) . ?
C50 F8 1.317(3) . ?
C50 F7 1.328(2) . ?
C50 F6 1.329(2) . ?
F3B C49B 1.338(16) . ?
F4B C49B 1.328(16) . ?
F5B C49B 1.329(16) . ?
C49B S1B 1.817(15) . ?
S1B O1B 1.419(15) . ?
S1B O2B 1.442(15) . ?
S1B N1B 1.575(14) . ?
N1B S2B 1.558(14) . ?
S2B O3B 1.420(14) . ?
S2B O4B 1.420(14) . ?
S2B C50B 1.812(15) . ?
C50B F8B 1.319(16) . ?
C50B F7B 1.331(16) . ?
C50B F6B 1.332(16) . ?
F9 C51 1.328(3) . ?
F10 C51 1.326(3) . ?
F11 C51 1.329(3) . ?
C51 S3 1.816(3) . ?
S3 O5 1.4292(19) . ?
S3 O6 1.4328(18) . ?
S3 N2 1.5654(18) . ?
N2 S4 1.579(2) . ?
S4 O8 1.419(2) . ?
S4 O7 1.4246(17) . ?
S4 C52 1.819(3) . ?
C52 F12 1.321(3) . ?
C52 F14 1.323(3) . ?
C52 F13 1.331(3) . ?
F9B C51B 1.325(14) . ?
F10B C51B 1.315(14) . ?
F11B C51B 1.318(15) . ?
C51B S3B 1.811(13) . ?
S3B O5B 1.415(11) . ?
S3B O6B 1.451(11) . ?
S3B N2B 1.591(11) . ?
N2B S4B 1.564(10) . ?
S4B O7B 1.427(9) . ?
S4B O8B 1.433(10) . ?
S4B C52B 1.799(13) . ?
C52B F14B 1.326(14) . ?
C52B F12B 1.332(14) . ?
C52B F13B 1.335(14) . ?
P1 C1 1.7898(15) . ?
P1 C19 1.7923(14) . ?
P1 C7 1.7923(14) . ?
P1 C13 1.7979(15) . ?
P2 C37 1.7887(14) . ?
P2 C25 1.7934(15) . ?
P2 C31 1.7960(15) . ?
P2 C43 1.7960(14) . ?
F1 C4 1.277(3) . ?
F1D C22 1.267(10) . ?
F1C C16 1.224(6) . ?
F1B C10 1.247(4) . ?
F2 C28 1.291(2) . ?
F2D C46 1.247(10) . ?
F2C C40 1.298(4) . ?
F2B C34 1.221(6) . ?
C1 C6 1.3973(19) . ?
C1 C2 1.404(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.397(2) . ?
C19 C20 1.401(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3963(19) . ?
C25 C30 1.405(2) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.398(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.396(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.399(2) . ?
C37 C38 1.400(2) . ?
C38 C39 1.384(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.394(2) . ?
C43 C44 1.404(2) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C49 F4 108.77(19) . . ?
F3 C49 F5 107.62(17) . . ?
F4 C49 F5 107.45(18) . . ?
F3 C49 S1 111.52(15) . . ?
F4 C49 S1 111.84(14) . . ?
F5 C49 S1 109.48(15) . . ?
O2 S1 O1 118.56(11) . . ?
O2 S1 N1 116.37(10) . . ?
O1 S1 N1 108.34(10) . . ?
O2 S1 C49 104.99(10) . . ?
O1 S1 C49 103.02(10) . . ?
N1 S1 C49 103.45(10) . . ?
S1 N1 S2 125.87(10) . . ?
O4 S2 O3 118.22(11) . . ?
O4 S2 N1 117.08(9) . . ?
O3 S2 N1 108.35(10) . . ?
O4 S2 C50 104.58(10) . . ?
O3 S2 C50 103.68(11) . . ?
N1 S2 C50 102.71(9) . . ?
F8 C50 F7 108.14(19) . . ?
F8 C50 F6 108.15(18) . . ?
F7 C50 F6 108.30(18) . . ?
F8 C50 S2 111.39(14) . . ?
F7 C50 S2 109.28(14) . . ?
F6 C50 S2 111.46(16) . . ?
F4B C49B F5B 110.4(19) . . ?
F4B C49B F3B 106.5(19) . . ?
F5B C49B F3B 107.9(18) . . ?
F4B C49B S1B 110.9(14) . . ?
F5B C49B S1B 110.3(15) . . ?
F3B C49B S1B 110.7(15) . . ?
O1B S1B O2B 120.7(17) . . ?
O1B S1B N1B 114.7(15) . . ?
O2B S1B N1B 106.2(15) . . ?
O1B S1B C49B 105.7(14) . . ?
O2B S1B C49B 104.6(14) . . ?
N1B S1B C49B 103.1(13) . . ?
S2B N1B S1B 130.9(15) . . ?
O3B S2B O4B 118.6(17) . . ?
O3B S2B N1B 115.4(14) . . ?
O4B S2B N1B 109.8(15) . . ?
O3B S2B C50B 104.2(13) . . ?
O4B S2B C50B 102.6(14) . . ?
N1B S2B C50B 104.1(13) . . ?
F8B C50B F7B 106.0(18) . . ?
F8B C50B F6B 105.6(18) . . ?
F7B C50B F6B 106.3(18) . . ?
F8B C50B S2B 113.7(16) . . ?
F7B C50B S2B 112.7(16) . . ?
F6B C50B S2B 111.9(15) . . ?
F10 C51 F9 106.9(2) . . ?
F10 C51 F11 107.4(3) . . ?
F9 C51 F11 108.1(2) . . ?
F10 C51 S3 112.1(2) . . ?
F9 C51 S3 110.2(2) . . ?
F11 C51 S3 112.0(2) . . ?
O5 S3 O6 118.94(13) . . ?
O5 S3 N2 116.34(12) . . ?
O6 S3 N2 108.46(11) . . ?
O5 S3 C51 103.98(13) . . ?
O6 S3 C51 103.23(12) . . ?
N2 S3 C51 103.71(12) . . ?
S3 N2 S4 126.19(11) . . ?
O8 S4 O7 119.51(14) . . ?
O8 S4 N2 107.79(14) . . ?
O7 S4 N2 116.91(11) . . ?
O8 S4 C52 102.76(14) . . ?
O7 S4 C52 104.37(14) . . ?
N2 S4 C52 103.07(12) . . ?
F12 C52 F14 107.8(2) . . ?
F12 C52 F13 107.4(2) . . ?
F14 C52 F13 107.7(2) . . ?
F12 C52 S4 111.67(17) . . ?
F14 C52 S4 110.56(19) . . ?
F13 C52 S4 111.55(19) . . ?
F10B C51B F11B 108.8(14) . . ?
F10B C51B F9B 108.6(13) . . ?
F11B C51B F9B 106.4(13) . . ?
F10B C51B S3B 112.4(10) . . ?
F11B C51B S3B 108.7(11) . . ?
F9B C51B S3B 111.6(11) . . ?
O5B S3B O6B 120.1(10) . . ?
O5B S3B N2B 107.5(10) . . ?
O6B S3B N2B 115.1(8) . . ?
O5B S3B C51B 103.7(9) . . ?
O6B S3B C51B 103.9(9) . . ?
N2B S3B C51B 104.8(7) . . ?
S4B N2B S3B 127.3(8) . . ?
O7B S4B O8B 117.8(8) . . ?
O7B S4B N2B 109.3(7) . . ?
O8B S4B N2B 116.2(8) . . ?
O7B S4B C52B 103.4(8) . . ?
O8B S4B C52B 103.6(7) . . ?
N2B S4B C52B 104.7(7) . . ?
F14B C52B F12B 105.7(13) . . ?
F14B C52B F13B 107.8(12) . . ?
F12B C52B F13B 106.5(12) . . ?
F14B C52B S4B 111.1(10) . . ?
F12B C52B S4B 111.4(10) . . ?
F13B C52B S4B 113.9(10) . . ?
C1 P1 C19 110.25(7) . . ?
C1 P1 C7 110.04(7) . . ?
C19 P1 C7 107.85(7) . . ?
C1 P1 C13 108.36(7) . . ?
C19 P1 C13 109.96(7) . . ?
C7 P1 C13 110.39(7) . . ?
C37 P2 C25 109.43(7) . . ?
C37 P2 C31 110.38(7) . . ?
C25 P2 C31 108.30(7) . . ?
C37 P2 C43 108.08(7) . . ?
C25 P2 C43 110.98(7) . . ?
C31 P2 C43 109.69(7) . . ?
C6 C1 C2 119.99(14) . . ?
C6 C1 P1 120.91(11) . . ?
C2 C1 P1 119.09(11) . . ?
C3 C2 C1 119.97(14) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.88(15) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
F1 C4 C5 115.14(18) . . ?
F1 C4 C3 122.67(19) . . ?
C5 C4 C3 122.14(15) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.14(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.87(14) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 120.05(13) . . ?
C12 C7 P1 118.14(11) . . ?
C8 C7 P1 121.79(11) . . ?
C9 C8 C7 119.67(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.81(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
F1B C10 C9 122.9(3) . . ?
F1B C10 C11 115.8(3) . . ?
C9 C10 C11 121.23(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.32(15) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 119.90(14) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 120.12(14) . . ?
C14 C13 P1 121.83(11) . . ?
C18 C13 P1 118.05(11) . . ?
C15 C14 C13 119.52(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.96(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
F1C C16 C15 113.9(4) . . ?
F1C C16 C17 125.2(4) . . ?
C15 C16 C17 120.82(16) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.74(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 119.81(14) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 119.82(14) . . ?
C24 C19 P1 121.76(12) . . ?
C20 C19 P1 118.42(11) . . ?
C21 C20 C19 119.78(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.85(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
F1D C22 C23 126.1(8) . . ?
F1D C22 C21 113.2(8) . . ?
C23 C22 C21 120.60(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.48(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.47(16) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C26 C25 C30 120.12(14) . . ?
C26 C25 P2 121.23(11) . . ?
C30 C25 P2 118.63(11) . . ?
C27 C26 C25 119.80(14) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 118.96(14) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
F2 C28 C27 118.11(17) . . ?
F2 C28 C29 119.68(17) . . ?
C27 C28 C29 122.21(15) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.02(14) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 119.85(14) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 120.25(14) . . ?
C32 C31 P2 121.85(11) . . ?
C36 C31 P2 117.89(11) . . ?
C33 C32 C31 119.28(15) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.00(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
F2B C34 C33 115.0(4) . . ?
F2B C34 C35 123.7(4) . . ?
C33 C34 C35 120.99(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.84(16) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 119.64(15) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C37 C38 119.75(13) . . ?
C42 C37 P2 118.05(11) . . ?
C38 C37 P2 122.20(11) . . ?
C39 C38 C37 119.69(15) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.95(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
F2C C40 C39 126.1(3) . . ?
F2C C40 C41 112.6(3) . . ?
C39 C40 C41 121.14(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 119.54(15) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 119.92(14) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 120.00(13) . . ?
C48 C43 P2 121.26(12) . . ?
C44 C43 P2 118.74(11) . . ?
C45 C44 C43 119.57(15) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.08(16) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
F2D C46 C47 121.5(8) . . ?
F2D C46 C45 117.8(8) . . ?
C47 C46 C45 120.65(15) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.21(16) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.48(15) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_JD_POP_MF_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1986293'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_JD_POP_MF_0m_5      
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of         O2 Check
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT910_JD_POP_MF_0m_5      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT911_JD_POP_MF_0m_5      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         58 Report
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
_vrf_PLAT913_JD_POP_MF_0m_5      
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          7 Note
RESPONSE: The crystallographer checked that this was not due to omission or oversight
;
# Added during the CSD deposition process: Tuesday 25 February 2020 10:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[4-(3-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H23 F O P, C2 F6 N O4 S2'
_chemical_formula_sum            'C32 H23 F7 N O5 P S2'
_chemical_formula_weight         729.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.0534(13)
_cell_length_b                   19.0695(14)
_cell_length_c                   20.2712(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.239(3)
_cell_angle_gamma                90
_cell_volume                     6363.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.4043
_cell_measurement_theta_max      31.4941

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.399793
_exptl_absorpt_correction_T_max  0.746247
_exptl_absorpt_process_details   
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            104612
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         31.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20359
_reflns_number_gt                11965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the real a-axis. 
The two components were integrated using Saint and corrected for 
absorption using twinabs, resulting in the following statistics:

15502 data (4686 unique) involve domain 1 only, mean I/sigma 23.1
15148 data (4609 unique) involve domain 2 only, mean I/sigma 11.5
75199 data (19329 unique) involve 2 domains, mean I/sigma 14.4
   19 data (19 unique) involve 3 domains, mean I/sigma 11.7


The exact twin matrix identified by the integration program was 
found to be: 

 1.00019  0.00032  0.00040
-0.00035 -1.00000  0.00029
-0.92160 -0.00042 -1.00019

The structure was solved using direct methods with only the 
non-overlapping reflections of component 1. The structure was 
refined using the hklf 5 routine with all reflections of component 
1 (including the overlapping ones), resulting in a BASF value of 
0.1967(6).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2012)).

In bothy cations, the fluorine atom of the fluorophenyl group is 
disordered over the two meta positions. The C-F distances in the 
cations were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.835(6) to 0.165(6) in the cation
of P1, and to 0.833(5) to 0.167(5) in the cation of P2. 

Two anions are located on inversion centers and are disordered around 
these. Of these, one is in addition disordered over two alternative 
positions not related by inversion. The three disordered moieties were 
restrained to have similar geometries as the one not disordered anion 
in a general position. Uij components of ADPs for disordered atoms 
closer to each other than 2.0 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy rates for the molecule of N3
and N3B refined to two times 0.3200(12) and two times 0.1800(12). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20359
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     786
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32855(3) 0.59190(3) 0.53603(3) 0.02456(13) Uani 1 1 d . . . . .
P2 P 0.19418(3) 0.59370(3) 0.02233(3) 0.02169(12) Uani 1 1 d . . . . .
F1 F 0.2975(2) 0.15483(14) 0.76975(18) 0.0870(11) Uani 0.835(6) 1 d D . P A 1
F2 F 0.38466(14) 0.18486(14) 0.31258(12) 0.0639(9) Uani 0.833(5) 1 d D . P B 1
F1B F 0.0652(5) 0.2377(6) 0.5849(5) 0.053(4) Uani 0.165(6) 1 d D . P A 2
F2B F 0.4548(9) 0.1914(8) 0.1259(7) 0.091(6) Uani 0.167(5) 1 d D . P B 2
O1 O 0.26829(14) 0.39867(10) 0.73760(11) 0.0500(5) Uani 1 1 d . . . . .
O2 O 0.43624(14) 0.40646(10) 0.23667(10) 0.0545(6) Uani 1 1 d . . . . .
C1 C 0.23795(19) 0.33103(15) 0.71606(17) 0.0439(7) Uani 1 1 d . . . . .
C2 C 0.2839(2) 0.27503(17) 0.75384(18) 0.0485(7) Uani 1 1 d . . . . .
H2 H 0.335572 0.281803 0.792620 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2525(2) 0.20908(18) 0.7335(2) 0.0549(8) Uani 1 1 d D . . . .
H3 H 0.283957 0.170265 0.759454 0.066 Uiso 0.165(6) 1 calc R U P A 2
C4 C 0.1787(2) 0.19567(19) 0.6784(2) 0.0594(9) Uani 1 1 d . . . . .
H4 H 0.159070 0.149224 0.665509 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1344(2) 0.25334(19) 0.6423(2) 0.0612(9) Uani 1 1 d D . . . .
H5 H 0.082647 0.246278 0.603791 0.073 Uiso 0.835(6) 1 calc R U P A 1
C6 C 0.1628(2) 0.32096(18) 0.6604(2) 0.0539(8) Uani 1 1 d . . . . .
H6 H 0.131060 0.359838 0.634869 0.065 Uiso 1 1 calc R U . . .
C7 C 0.28234(16) 0.44044(14) 0.68880(14) 0.0359(6) Uani 1 1 d . . . . .
C8 C 0.2865(2) 0.51177(15) 0.70217(17) 0.0479(7) Uani 1 1 d . . . . .
H8 H 0.280146 0.529045 0.743508 0.058 Uiso 1 1 calc R U . . .
C9 C 0.29980(17) 0.55792(14) 0.65587(15) 0.0387(6) Uani 1 1 d . . . . .
H9 H 0.302474 0.606872 0.665299 0.046 Uiso 1 1 calc R U . . .
C10 C 0.30932(13) 0.53299(12) 0.59541(13) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.30737(14) 0.46029(12) 0.58387(13) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.315500 0.442628 0.543528 0.033 Uiso 1 1 calc R U . . .
C12 C 0.29381(14) 0.41394(13) 0.63023(13) 0.0299(5) Uani 1 1 d . . . . .
H12 H 0.292418 0.364821 0.621967 0.036 Uiso 1 1 calc R U . . .
C13 C 0.30336(14) 0.68005(12) 0.55030(13) 0.0286(5) Uani 1 1 d . . . . .
C14 C 0.35446(15) 0.71725(13) 0.61092(14) 0.0344(5) Uani 1 1 d . . . . .
H14 H 0.404807 0.697532 0.642759 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33184(18) 0.78300(14) 0.62475(16) 0.0413(6) Uani 1 1 d . . . . .
H15 H 0.366395 0.808301 0.666412 0.050 Uiso 1 1 calc R U . . .
C16 C 0.25881(18) 0.81197(14) 0.57787(17) 0.0444(7) Uani 1 1 d . . . . .
H16 H 0.243376 0.857103 0.587607 0.053 Uiso 1 1 calc R U . . .
C17 C 0.20821(18) 0.77564(15) 0.51697(17) 0.0453(7) Uani 1 1 d . . . . .
H17 H 0.158366 0.795946 0.484850 0.054 Uiso 1 1 calc R U . . .
C18 C 0.23022(16) 0.70966(14) 0.50283(15) 0.0392(6) Uani 1 1 d . . . . .
H18 H 0.195644 0.684652 0.460962 0.047 Uiso 1 1 calc R U . . .
C19 C 0.43430(13) 0.58870(12) 0.55372(12) 0.0247(4) Uani 1 1 d . . . . .
C20 C 0.46909(15) 0.64138(13) 0.52731(13) 0.0302(5) Uani 1 1 d . . . . .
H20 H 0.437468 0.680328 0.501816 0.036 Uiso 1 1 calc R U . . .
C21 C 0.55019(16) 0.63611(14) 0.53874(14) 0.0355(6) Uani 1 1 d . . . . .
H21 H 0.574082 0.671396 0.520681 0.043 Uiso 1 1 calc R U . . .
C22 C 0.59611(15) 0.57979(14) 0.57624(14) 0.0350(6) Uani 1 1 d . . . . .
H22 H 0.651441 0.576405 0.583529 0.042 Uiso 1 1 calc R U . . .
C23 C 0.56259(15) 0.52833(14) 0.60328(14) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.594894 0.489970 0.629434 0.040 Uiso 1 1 calc R U . . .
C24 C 0.48152(14) 0.53269(13) 0.59219(13) 0.0284(5) Uani 1 1 d . . . . .
H24 H 0.458369 0.497370 0.610915 0.034 Uiso 1 1 calc R U . . .
C25 C 0.26797(14) 0.56646(12) 0.44403(13) 0.0296(5) Uani 1 1 d . . . . .
C26 C 0.19763(16) 0.52736(14) 0.42649(15) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.180909 0.513388 0.463256 0.046 Uiso 1 1 calc R U . . .
C27 C 0.15163(18) 0.50868(15) 0.35474(16) 0.0505(8) Uani 1 1 d . . . . .
H27 H 0.103952 0.481189 0.342640 0.061 Uiso 1 1 calc R U . . .
C28 C 0.17507(19) 0.52991(15) 0.30159(15) 0.0483(8) Uani 1 1 d . . . . .
H28 H 0.143573 0.516524 0.252883 0.058 Uiso 1 1 calc R U . . .
C29 C 0.24319(18) 0.57015(15) 0.31752(14) 0.0421(6) Uani 1 1 d . . . . .
H29 H 0.257988 0.585463 0.279980 0.051 Uiso 1 1 calc R U . . .
C30 C 0.29057(16) 0.58843(14) 0.38912(13) 0.0345(5) Uani 1 1 d . . . . .
H30 H 0.338229 0.615808 0.400627 0.041 Uiso 1 1 calc R U . . .
C31 C 0.43340(16) 0.33390(14) 0.22949(13) 0.0367(6) Uani 1 1 d . . . . .
C32 C 0.40867(16) 0.29591(16) 0.27497(14) 0.0407(6) Uani 1 1 d . . . . .
H32 H 0.390578 0.318619 0.307399 0.049 Uiso 1 1 calc R U . . .
C33 C 0.41127(17) 0.22458(17) 0.27148(16) 0.0456(7) Uani 1 1 d D . . . .
H33 H 0.393651 0.197874 0.301918 0.055 Uiso 0.167(5) 1 calc R U P B 2
C34 C 0.43778(17) 0.18955(16) 0.22668(18) 0.0486(7) Uani 1 1 d . . . . .
H34 H 0.440013 0.139784 0.226559 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4612(2) 0.22891(17) 0.18163(19) 0.0529(8) Uani 1 1 d D . . . .
H35 H 0.478756 0.205713 0.149114 0.063 Uiso 0.833(5) 1 calc R U P B 1
C36 C 0.45976(19) 0.30186(16) 0.18252(17) 0.0466(7) Uani 1 1 d . . . . .
H36 H 0.476535 0.328609 0.151538 0.056 Uiso 1 1 calc R U . . .
C37 C 0.37775(16) 0.44632(13) 0.18488(12) 0.0336(5) Uani 1 1 d . . . . .
C38 C 0.31054(14) 0.41782(12) 0.12778(12) 0.0266(5) Uani 1 1 d . . . . .
H38 H 0.302770 0.368501 0.122915 0.032 Uiso 1 1 calc R U . . .
C39 C 0.25578(13) 0.46299(12) 0.07867(12) 0.0254(5) Uani 1 1 d . . . . .
H39 H 0.210069 0.444355 0.039348 0.031 Uiso 1 1 calc R U . . .
C40 C 0.26627(13) 0.53603(11) 0.08565(12) 0.0232(4) Uani 1 1 d . . . . .
C41 C 0.33269(15) 0.56257(13) 0.14471(13) 0.0344(6) Uani 1 1 d . . . . .
H41 H 0.339812 0.611841 0.151075 0.041 Uiso 1 1 calc R U . . .
C42 C 0.38789(17) 0.51800(14) 0.19372(14) 0.0427(7) Uani 1 1 d . . . . .
H42 H 0.433011 0.536513 0.233678 0.051 Uiso 1 1 calc R U . . .
C43 C 0.10267(13) 0.59500(12) 0.03791(11) 0.0234(4) Uani 1 1 d . . . . .
C44 C 0.09124(14) 0.54475(13) 0.08231(13) 0.0292(5) Uani 1 1 d . . . . .
H44 H 0.131070 0.509464 0.103806 0.035 Uiso 1 1 calc R U . . .
C45 C 0.02153(15) 0.54611(14) 0.09526(14) 0.0348(6) Uani 1 1 d . . . . .
H45 H 0.014070 0.511981 0.126139 0.042 Uiso 1 1 calc R U . . .
C46 C -0.03695(14) 0.59663(14) 0.06363(13) 0.0333(5) Uani 1 1 d . . . . .
H46 H -0.084787 0.597008 0.072358 0.040 Uiso 1 1 calc R U . . .
C47 C -0.02587(15) 0.64743(14) 0.01863(13) 0.0339(5) Uani 1 1 d . . . . .
H47 H -0.066238 0.682248 -0.003122 0.041 Uiso 1 1 calc R U . . .
C48 C 0.04356(14) 0.64709(13) 0.00576(12) 0.0277(5) Uani 1 1 d . . . . .
H48 H 0.051325 0.681698 -0.024515 0.033 Uiso 1 1 calc R U . . .
C49 C 0.23337(13) 0.68146(12) 0.03336(12) 0.0247(4) Uani 1 1 d . . . . .
C50 C 0.22348(14) 0.72573(12) 0.08406(13) 0.0293(5) Uani 1 1 d . . . . .
H50 H 0.194449 0.710368 0.111285 0.035 Uiso 1 1 calc R U . . .
C51 C 0.25670(16) 0.79229(13) 0.09394(15) 0.0379(6) Uani 1 1 d . . . . .
H51 H 0.249886 0.823058 0.127891 0.045 Uiso 1 1 calc R U . . .
C52 C 0.29943(17) 0.81443(14) 0.05523(16) 0.0414(6) Uani 1 1 d . . . . .
H52 H 0.321925 0.860296 0.062522 0.050 Uiso 1 1 calc R U . . .
C53 C 0.30967(19) 0.77068(16) 0.00627(17) 0.0474(7) Uani 1 1 d . . . . .
H53 H 0.340219 0.786171 -0.019558 0.057 Uiso 1 1 calc R U . . .
C54 C 0.27634(17) 0.70437(14) -0.00621(15) 0.0389(6) Uani 1 1 d . . . . .
H54 H 0.282526 0.674696 -0.041250 0.047 Uiso 1 1 calc R U . . .
C55 C 0.17352(14) 0.56330(12) -0.06772(12) 0.0247(4) Uani 1 1 d . . . . .
C56 C 0.23064(17) 0.52209(14) -0.07947(14) 0.0353(6) Uani 1 1 d . . . . .
H56 H 0.279974 0.509554 -0.040166 0.042 Uiso 1 1 calc R U . . .
C57 C 0.21502(19) 0.49959(15) -0.14862(14) 0.0429(7) Uani 1 1 d . . . . .
H57 H 0.253756 0.471311 -0.156812 0.052 Uiso 1 1 calc R U . . .
C58 C 0.14364(19) 0.51782(15) -0.20596(14) 0.0411(6) Uani 1 1 d . . . . .
H58 H 0.132679 0.500679 -0.253056 0.049 Uiso 1 1 calc R U . . .
C59 C 0.08757(17) 0.56117(15) -0.19520(13) 0.0394(6) Uani 1 1 d . . . . .
H59 H 0.039474 0.575138 -0.235100 0.047 Uiso 1 1 calc R U . . .
C60 C 0.10225(15) 0.58385(13) -0.12608(13) 0.0312(5) Uani 1 1 d . . . . .
H60 H 0.064106 0.613228 -0.118278 0.037 Uiso 1 1 calc R U . . .
F3 F 0.38102(9) 0.85768(8) 0.24589(9) 0.0409(4) Uani 1 1 d D . . . .
F4 F 0.38163(11) 0.89712(8) 0.34520(9) 0.0494(4) Uani 1 1 d D . . . .
F5 F 0.26827(9) 0.87124(9) 0.25636(9) 0.0486(4) Uani 1 1 d D . . . .
C61 C 0.34536(15) 0.85156(14) 0.29133(14) 0.0357(6) Uani 1 1 d D . . . .
S1 S 0.35175(4) 0.76208(3) 0.32587(3) 0.03093(14) Uani 1 1 d D . . . .
O3 O 0.32186(12) 0.76815(11) 0.38113(11) 0.0447(5) Uani 1 1 d D . . . .
O4 O 0.30790(11) 0.71984(10) 0.26368(10) 0.0389(4) Uani 1 1 d D . . . .
N1 N 0.44698(12) 0.75462(11) 0.36096(11) 0.0321(5) Uani 1 1 d D . . . .
S2 S 0.49672(4) 0.69340(3) 0.34588(3) 0.03039(14) Uani 1 1 d D . . . .
O5 O 0.45734(13) 0.62685(9) 0.33243(11) 0.0423(5) Uani 1 1 d D . . . .
O6 O 0.57934(11) 0.69889(11) 0.39857(10) 0.0437(5) Uani 1 1 d D . . . .
C62 C 0.50424(16) 0.71511(14) 0.26084(14) 0.0345(6) Uani 1 1 d D . . . .
F6 F 0.43183(10) 0.71990(9) 0.20575(8) 0.0444(4) Uani 1 1 d D . . . .
F7 F 0.54612(11) 0.66540(9) 0.24551(9) 0.0502(4) Uani 1 1 d D . . . .
F8 F 0.54261(11) 0.77584(9) 0.26596(10) 0.0528(4) Uani 1 1 d D . . . .
F9 F 0.5486(3) 0.3605(3) 0.9307(3) 0.0793(13) Uani 0.5 1 d D U P C -1
F10 F 0.4287(3) 0.3256(3) 0.9086(3) 0.0796(13) Uani 0.5 1 d D U P C -1
F11 F 0.4499(4) 0.4244(3) 0.8685(3) 0.0730(15) Uani 0.5 1 d D U P C -1
C63 C 0.4776(6) 0.3828(5) 0.9249(5) 0.0493(19) Uani 0.5 1 d D U P C -1
S3 S 0.4794(2) 0.4246(3) 1.0057(3) 0.0354(7) Uani 0.5 1 d D U P C -1
O7 O 0.3975(3) 0.4411(3) 0.9877(3) 0.0591(14) Uani 0.5 1 d D U P C -1
O8 O 0.5154(4) 0.3724(3) 1.0599(3) 0.0786(16) Uani 0.5 1 d D U P C -1
N2 N 0.5417(3) 0.4853(2) 1.0168(2) 0.0396(10) Uani 0.5 1 d D U P C -1
S4 S 0.5164(4) 0.5618(3) 0.9862(3) 0.0557(13) Uani 0.5 1 d D U P C -1
O9 O 0.5851(5) 0.5906(4) 0.9783(4) 0.087(2) Uani 0.5 1 d D U P C -1
O10 O 0.4394(4) 0.5702(3) 0.9305(3) 0.094(2) Uani 0.5 1 d D U P C -1
C64 C 0.5168(8) 0.6089(6) 1.0646(6) 0.079(3) Uani 0.5 1 d D U P C -1
F12 F 0.4573(4) 0.5835(3) 1.0810(4) 0.1001(17) Uani 0.5 1 d D U P C -1
F13 F 0.5030(5) 0.6757(3) 1.0501(4) 0.1050(18) Uani 0.5 1 d D U P C -1
F14 F 0.5857(4) 0.6016(4) 1.1213(4) 0.104(2) Uani 0.5 1 d D U P C -1
F15 F -0.0389(5) 0.3663(4) 0.5272(4) 0.0651(18) Uani 0.3200(12) 1 d D U P D -2
F16 F -0.1279(4) 0.3837(5) 0.4222(6) 0.062(2) Uani 0.3200(12) 1 d D U P D -2
F17 F -0.0233(6) 0.3178(4) 0.4405(6) 0.076(2) Uani 0.3200(12) 1 d D U P D -2
C65 C -0.0491(7) 0.3756(6) 0.4589(6) 0.0466(19) Uani 0.3200(12) 1 d D U P D -2
S5 S 0.0093(4) 0.4505(4) 0.4515(4) 0.0365(10) Uani 0.3200(12) 1 d D U P D -2
O11 O 0.0908(5) 0.4349(6) 0.4908(5) 0.0413(17) Uani 0.3200(12) 1 d D U P D -2
O12 O -0.0118(6) 0.4539(5) 0.3752(4) 0.0680(19) Uani 0.3200(12) 1 d D U P D -2
N3 N -0.0338(5) 0.5123(5) 0.4728(4) 0.0519(17) Uani 0.3200(12) 1 d D U P D -2
S6 S 0.0008(5) 0.5435(5) 0.5538(5) 0.0559(16) Uani 0.3200(12) 1 d D U P D -2
O13 O -0.0653(5) 0.5729(5) 0.5637(6) 0.081(2) Uani 0.3200(12) 1 d D U P D -2
O14 O 0.0529(6) 0.5021(5) 0.6092(4) 0.079(2) Uani 0.3200(12) 1 d D U P D -2
C66 C 0.0577(8) 0.6194(7) 0.5462(8) 0.068(3) Uani 0.3200(12) 1 d D U P D -2
F18 F 0.0154(5) 0.6647(4) 0.4986(6) 0.084(2) Uani 0.3200(12) 1 d D U P D -2
F19 F 0.1206(4) 0.5981(4) 0.5335(6) 0.0764(18) Uani 0.3200(12) 1 d D U P D -2
F20 F 0.0897(7) 0.6530(5) 0.6077(5) 0.092(2) Uani 0.3200(12) 1 d D U P D -2
F15B F -0.0636(9) 0.4236(7) 0.3653(6) 0.069(3) Uani 0.1800(12) 1 d D U P D -3
F16B F -0.1249(8) 0.3551(9) 0.4099(10) 0.064(3) Uani 0.1800(12) 1 d D U P D -3
F17B F -0.0233(8) 0.3206(6) 0.4012(7) 0.062(3) Uani 0.1800(12) 1 d D U P D -3
C65B C -0.0513(9) 0.3768(8) 0.4172(7) 0.058(2) Uani 0.1800(12) 1 d D U P D -3
S5B S 0.0113(3) 0.4119(3) 0.5049(3) 0.0452(10) Uani 0.1800(12) 1 d D U P D -3
O11B O 0.0888(8) 0.4254(13) 0.5076(11) 0.0413(17) Uani 0.1800(12) 1 d D U P D
-3
O12B O 0.0048(9) 0.3571(7) 0.5495(8) 0.057(3) Uani 0.1800(12) 1 d D U P D -3
N3B N -0.0388(8) 0.4760(5) 0.5125(8) 0.049(2) Uani 0.1800(12) 1 d D U P D -3
S6B S -0.0308(3) 0.5520(3) 0.4869(3) 0.0494(11) Uani 0.1800(12) 1 d D U P D -3
O13B O -0.1015(8) 0.5888(9) 0.4797(10) 0.056(3) Uani 0.1800(12) 1 d D U P D -3
O14B O 0.0000(8) 0.5593(7) 0.4328(6) 0.057(3) Uani 0.1800(12) 1 d D U P D -3
C66B C 0.0449(9) 0.5940(9) 0.5669(8) 0.070(2) Uani 0.1800(12) 1 d D U P D -3
F18B F 0.0221(9) 0.5927(8) 0.6229(7) 0.077(2) Uani 0.1800(12) 1 d D U P D -3
F19B F 0.1160(7) 0.5622(7) 0.5887(7) 0.077(2) Uani 0.1800(12) 1 d D U P D -3
F20B F 0.0561(10) 0.6598(8) 0.5569(11) 0.086(3) Uani 0.1800(12) 1 d D U P D -3


_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
P1 C10 1.782(2) . ?
P1 C19 1.793(2) . ?
P1 C13 1.796(2) . ?
P1 C25 1.799(2) . ?
P2 C40 1.783(2) . ?
P2 C49 1.795(2) . ?
P2 C55 1.802(2) . ?
P2 C43 1.805(2) . ?
F1 C3 1.334(4) . ?
F2 C33 1.352(3) . ?
F1B C5 1.346(8) . ?
F2B C35 1.302(10) . ?
O1 C7 1.372(3) . ?
O1 C1 1.399(3) . ?
O2 C37 1.373(3) . ?
O2 C31 1.390(3) . ?
C1 C2 1.376(5) . ?
C1 C6 1.376(5) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.382(3) . ?
C7 C8 1.383(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C18 1.395(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.371(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.364(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(4) . ?
C37 C38 1.398(3) . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C41 C42 1.375(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.387(3) . ?
C43 C48 1.407(3) . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.395(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 C60 1.399(3) . ?
C56 C57 1.380(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
F3 C61 1.328(3) . ?
F4 C61 1.338(3) . ?
F5 C61 1.330(3) . ?
C61 S1 1.830(3) . ?
S1 O4 1.4301(18) . ?
S1 O3 1.434(2) . ?
S1 N1 1.574(2) . ?
N1 S2 1.577(2) . ?
S2 O5 1.4252(19) . ?
S2 O6 1.4383(19) . ?
S2 C62 1.831(3) . ?
C62 F7 1.326(3) . ?
C62 F6 1.329(3) . ?
C62 F8 1.332(3) . ?
F9 C63 1.309(10) . ?
F10 C63 1.357(10) . ?
F11 C63 1.310(10) . ?
C63 S3 1.809(9) . ?
S3 O7 1.406(6) . ?
S3 O8 1.426(6) . ?
S3 N2 1.564(6) . ?
N2 S4 1.578(7) . ?
S4 O10 1.394(7) . ?
S4 O9 1.425(8) . ?
S4 C64 1.824(12) . ?
C64 F13 1.307(12) . ?
C64 F14 1.309(12) . ?
C64 F12 1.339(13) . ?
F15 C65 1.331(12) . ?
F16 C65 1.316(12) . ?
F17 C65 1.310(13) . ?
C65 S5 1.818(10) . ?
S5 O11 1.389(9) . ?
S5 O12 1.434(9) . ?
S5 N3 1.567(10) . ?
N3 S6 1.612(10) . ?
S6 O14 1.378(10) . ?
S6 O13 1.405(10) . ?
S6 C66 1.818(13) . ?
C66 F18 1.286(14) . ?
C66 F20 1.305(14) . ?
C66 F19 1.328(13) . ?
F15B C65B 1.326(14) . ?
F16B C65B 1.341(14) . ?
F17B C65B 1.283(14) . ?
C65B S5B 1.800(13) . ?
S5B O11B 1.402(12) . ?
S5B O12B 1.417(11) . ?
S5B N3B 1.564(10) . ?
N3B S6B 1.567(11) . ?
S6B O13B 1.411(11) . ?
S6B O14B 1.424(10) . ?
S6B C66B 1.822(13) . ?
C66B F20B 1.300(15) . ?
C66B F19B 1.321(14) . ?
C66B F18B 1.357(15) . ?

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
C10 P1 C19 109.28(11) . . ?
C10 P1 C13 110.42(11) . . ?
C19 P1 C13 108.60(11) . . ?
C10 P1 C25 109.04(12) . . ?
C19 P1 C25 110.03(11) . . ?
C13 P1 C25 109.46(11) . . ?
C40 P2 C49 110.58(10) . . ?
C40 P2 C55 108.49(10) . . ?
C49 P2 C55 109.46(11) . . ?
C40 P2 C43 109.42(10) . . ?
C49 P2 C43 107.92(11) . . ?
C55 P2 C43 110.97(10) . . ?
C7 O1 C1 118.3(2) . . ?
C37 O2 C31 119.2(2) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 O1 118.2(3) . . ?
C6 C1 O1 120.8(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
F1 C3 C4 118.3(3) . . ?
F1 C3 C2 117.5(3) . . ?
C4 C3 C2 124.2(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
F1B C5 C4 114.4(6) . . ?
F1B C5 C6 123.2(7) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C12 123.0(2) . . ?
O1 C7 C8 116.2(2) . . ?
C12 C7 C8 120.8(2) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 P1 120.60(19) . . ?
C11 C10 P1 120.57(18) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C7 C12 C11 118.7(2) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C18 120.0(2) . . ?
C14 C13 P1 120.00(18) . . ?
C18 C13 P1 119.91(19) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 P1 119.73(18) . . ?
C20 C19 P1 120.42(18) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 P1 120.9(2) . . ?
C30 C25 P1 119.53(19) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 121.9(3) . . ?
C36 C31 O2 120.5(3) . . ?
C32 C31 O2 117.4(3) . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 H32 121.3 . . ?
C31 C32 H32 121.3 . . ?
F2 C33 C34 116.6(3) . . ?
F2 C33 C32 119.9(3) . . ?
C34 C33 C32 123.5(3) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
F2B C35 C34 109.5(9) . . ?
F2B C35 C36 124.4(9) . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 117.9(3) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
O2 C37 C42 115.4(2) . . ?
O2 C37 C38 123.5(2) . . ?
C42 C37 C38 121.1(2) . . ?
C39 C38 C37 118.4(2) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 118.6(2) . . ?
C41 C40 P2 120.66(17) . . ?
C39 C40 P2 120.70(17) . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 120.1(2) . . ?
C44 C43 P2 119.66(18) . . ?
C48 C43 P2 120.22(17) . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 119.4(2) . . ?
C47 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C54 C49 C50 120.2(2) . . ?
C54 C49 P2 120.27(19) . . ?
C50 C49 P2 119.48(18) . . ?
C51 C50 C49 118.8(2) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 119.1(3) . . ?
C53 C54 H54 120.5 . . ?
C49 C54 H54 120.5 . . ?
C56 C55 C60 120.1(2) . . ?
C56 C55 P2 119.65(18) . . ?
C60 C55 P2 120.15(17) . . ?
C57 C56 C55 119.5(2) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 120.5(2) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C55 119.7(2) . . ?
C59 C60 H60 120.1 . . ?
C55 C60 H60 120.1 . . ?
F3 C61 F5 107.7(2) . . ?
F3 C61 F4 107.2(2) . . ?
F5 C61 F4 107.8(2) . . ?
F3 C61 S1 112.02(17) . . ?
F5 C61 S1 110.78(18) . . ?
F4 C61 S1 111.13(18) . . ?
O4 S1 O3 118.97(12) . . ?
O4 S1 N1 117.01(11) . . ?
O3 S1 N1 110.23(12) . . ?
O4 S1 C61 105.23(12) . . ?
O3 S1 C61 103.82(12) . . ?
N1 S1 C61 98.21(12) . . ?
S1 N1 S2 125.61(13) . . ?
O5 S2 O6 119.39(12) . . ?
O5 S2 N1 114.65(12) . . ?
O6 S2 N1 107.54(11) . . ?
O5 S2 C62 104.19(12) . . ?
O6 S2 C62 103.16(12) . . ?
N1 S2 C62 106.45(12) . . ?
F7 C62 F6 108.1(2) . . ?
F7 C62 F8 108.2(2) . . ?
F6 C62 F8 107.8(2) . . ?
F7 C62 S2 109.18(19) . . ?
F6 C62 S2 112.28(17) . . ?
F8 C62 S2 111.13(17) . . ?
F9 C63 F11 106.5(7) . . ?
F9 C63 F10 106.0(7) . . ?
F11 C63 F10 107.3(7) . . ?
F9 C63 S3 114.1(6) . . ?
F11 C63 S3 112.4(6) . . ?
F10 C63 S3 110.1(6) . . ?
O7 S3 O8 116.9(5) . . ?
O7 S3 N2 119.3(4) . . ?
O8 S3 N2 109.4(4) . . ?
O7 S3 C63 103.7(5) . . ?
O8 S3 C63 102.9(5) . . ?
N2 S3 C63 101.7(4) . . ?
S3 N2 S4 123.5(4) . . ?
O10 S4 O9 119.3(7) . . ?
O10 S4 N2 117.2(5) . . ?
O9 S4 N2 105.9(5) . . ?
O10 S4 C64 107.2(6) . . ?
O9 S4 C64 102.4(6) . . ?
N2 S4 C64 102.4(5) . . ?
F13 C64 F14 109.1(10) . . ?
F13 C64 F12 108.0(10) . . ?
F14 C64 F12 108.3(10) . . ?
F13 C64 S4 110.5(8) . . ?
F14 C64 S4 112.1(9) . . ?
F12 C64 S4 108.7(8) . . ?
F17 C65 F16 111.5(11) . . ?
F17 C65 F15 105.7(10) . . ?
F16 C65 F15 105.0(10) . . ?
F17 C65 S5 110.6(8) . . ?
F16 C65 S5 113.0(8) . . ?
F15 C65 S5 110.6(8) . . ?
O11 S5 O12 112.2(7) . . ?
O11 S5 N3 122.2(7) . . ?
O12 S5 N3 108.8(7) . . ?
O11 S5 C65 107.3(6) . . ?
O12 S5 C65 102.6(6) . . ?
N3 S5 C65 101.4(6) . . ?
S5 N3 S6 122.0(6) . . ?
O14 S6 O13 116.6(9) . . ?
O14 S6 N3 117.9(7) . . ?
O13 S6 N3 107.2(7) . . ?
O14 S6 C66 107.7(7) . . ?
O13 S6 C66 103.7(7) . . ?
N3 S6 C66 101.8(7) . . ?
F18 C66 F20 106.3(11) . . ?
F18 C66 F19 110.6(12) . . ?
F20 C66 F19 104.8(11) . . ?
F18 C66 S6 114.6(9) . . ?
F20 C66 S6 110.8(10) . . ?
F19 C66 S6 109.3(9) . . ?
F17B C65B F15B 108.5(13) . . ?
F17B C65B F16B 100.9(13) . . ?
F15B C65B F16B 106.5(14) . . ?
F17B C65B S5B 114.1(11) . . ?
F15B C65B S5B 111.5(10) . . ?
F16B C65B S5B 114.5(12) . . ?
O11B S5B O12B 116.9(10) . . ?
O11B S5B N3B 117.5(11) . . ?
O12B S5B N3B 108.1(8) . . ?
O11B S5B C65B 108.5(11) . . ?
O12B S5B C65B 99.9(8) . . ?
N3B S5B C65B 103.5(7) . . ?
S5B N3B S6B 123.7(8) . . ?
O13B S6B O14B 119.6(9) . . ?
O13B S6B N3B 107.0(9) . . ?
O14B S6B N3B 117.7(8) . . ?
O13B S6B C66B 100.9(9) . . ?
O14B S6B C66B 104.7(8) . . ?
N3B S6B C66B 104.4(8) . . ?
F20B C66B F19B 107.7(14) . . ?
F20B C66B F18B 105.6(14) . . ?
F19B C66B F18B 107.3(14) . . ?
F20B C66B S6B 113.2(13) . . ?
F19B C66B S6B 111.5(11) . . ?
F18B C66B S6B 111.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 O1 C1 C2 119.3(3) . . . . ?
C7 O1 C1 C6 -63.1(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
O1 C1 C2 C3 178.2(2) . . . . ?
C1 C2 C3 F1 179.4(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
F1 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 F1B 175.1(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
O1 C1 C6 C5 -178.2(3) . . . . ?
F1B C5 C6 C1 -174.0(6) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C1 O1 C7 C12 -21.7(4) . . . . ?
C1 O1 C7 C8 159.8(3) . . . . ?
O1 C7 C8 C9 -179.5(3) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C8 C9 C10 P1 -178.8(2) . . . . ?
C19 P1 C10 C9 102.4(2) . . . . ?
C13 P1 C10 C9 -17.0(2) . . . . ?
C25 P1 C10 C9 -137.3(2) . . . . ?
C19 P1 C10 C11 -74.6(2) . . . . ?
C13 P1 C10 C11 166.04(19) . . . . ?
C25 P1 C10 C11 45.7(2) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
P1 C10 C11 C12 178.94(18) . . . . ?
O1 C7 C12 C11 179.8(2) . . . . ?
C8 C7 C12 C11 -1.8(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C10 P1 C13 C14 75.2(2) . . . . ?
C19 P1 C13 C14 -44.6(2) . . . . ?
C25 P1 C13 C14 -164.7(2) . . . . ?
C10 P1 C13 C18 -101.0(2) . . . . ?
C19 P1 C13 C18 139.1(2) . . . . ?
C25 P1 C13 C18 19.0(2) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
P1 C13 C14 C15 -175.0(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
P1 C13 C18 C17 175.2(2) . . . . ?
C10 P1 C19 C24 17.2(2) . . . . ?
C13 P1 C19 C24 137.71(19) . . . . ?
C25 P1 C19 C24 -102.5(2) . . . . ?
C10 P1 C19 C20 -164.53(19) . . . . ?
C13 P1 C19 C20 -44.0(2) . . . . ?
C25 P1 C19 C20 75.8(2) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
P1 C19 C20 C21 -177.0(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C20 C19 C24 C23 -1.2(4) . . . . ?
P1 C19 C24 C23 177.1(2) . . . . ?
C10 P1 C25 C26 23.3(2) . . . . ?
C19 P1 C25 C26 143.1(2) . . . . ?
C13 P1 C25 C26 -97.6(2) . . . . ?
C10 P1 C25 C30 -158.96(19) . . . . ?
C19 P1 C25 C30 -39.1(2) . . . . ?
C13 P1 C25 C30 80.2(2) . . . . ?
C30 C25 C26 C27 1.9(4) . . . . ?
P1 C25 C26 C27 179.7(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C30 1.6(4) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
P1 C25 C30 C29 -178.75(19) . . . . ?
C37 O2 C31 C36 78.1(4) . . . . ?
C37 O2 C31 C32 -106.4(3) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
O2 C31 C32 C33 -175.5(2) . . . . ?
C31 C32 C33 F2 -177.3(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
F2 C33 C34 C35 176.7(3) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 F2B -155.9(7) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
O2 C31 C36 C35 175.2(3) . . . . ?
F2B C35 C36 C31 153.2(8) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C31 O2 C37 C42 -176.1(3) . . . . ?
C31 O2 C37 C38 5.8(4) . . . . ?
O2 C37 C38 C39 -179.7(2) . . . . ?
C42 C37 C38 C39 2.3(4) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C41 -1.5(4) . . . . ?
C38 C39 C40 P2 -179.18(18) . . . . ?
C49 P2 C40 C41 14.4(2) . . . . ?
C55 P2 C40 C41 134.4(2) . . . . ?
C43 P2 C40 C41 -104.4(2) . . . . ?
C49 P2 C40 C39 -168.01(18) . . . . ?
C55 P2 C40 C39 -48.0(2) . . . . ?
C43 P2 C40 C39 73.2(2) . . . . ?
C39 C40 C41 C42 1.9(4) . . . . ?
P2 C40 C41 C42 179.6(2) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
O2 C37 C42 C41 179.9(3) . . . . ?
C38 C37 C42 C41 -2.0(5) . . . . ?
C40 P2 C43 C44 -12.9(2) . . . . ?
C49 P2 C43 C44 -133.32(19) . . . . ?
C55 P2 C43 C44 106.75(19) . . . . ?
C40 P2 C43 C48 166.46(18) . . . . ?
C49 P2 C43 C48 46.1(2) . . . . ?
C55 P2 C43 C48 -73.8(2) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
P2 C43 C44 C45 179.10(19) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 -0.6(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C44 C43 C48 C47 -0.3(4) . . . . ?
P2 C43 C48 C47 -179.66(18) . . . . ?
C40 P2 C49 C54 91.1(2) . . . . ?
C55 P2 C49 C54 -28.3(2) . . . . ?
C43 P2 C49 C54 -149.2(2) . . . . ?
C40 P2 C49 C50 -86.2(2) . . . . ?
C55 P2 C49 C50 154.33(18) . . . . ?
C43 P2 C49 C50 33.5(2) . . . . ?
C54 C49 C50 C51 0.2(3) . . . . ?
P2 C49 C50 C51 177.55(18) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C54 1.2(5) . . . . ?
C52 C53 C54 C49 -1.6(4) . . . . ?
C50 C49 C54 C53 0.9(4) . . . . ?
P2 C49 C54 C53 -176.4(2) . . . . ?
C40 P2 C55 C56 -23.7(2) . . . . ?
C49 P2 C55 C56 97.1(2) . . . . ?
C43 P2 C55 C56 -143.9(2) . . . . ?
C40 P2 C55 C60 159.45(19) . . . . ?
C49 P2 C55 C60 -79.8(2) . . . . ?
C43 P2 C55 C60 39.2(2) . . . . ?
C60 C55 C56 C57 -2.4(4) . . . . ?
P2 C55 C56 C57 -179.2(2) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
C56 C57 C58 C59 2.2(4) . . . . ?
C57 C58 C59 C60 -2.5(4) . . . . ?
C58 C59 C60 C55 0.4(4) . . . . ?
C56 C55 C60 C59 2.1(4) . . . . ?
P2 C55 C60 C59 178.9(2) . . . . ?
F3 C61 S1 O4 -62.7(2) . . . . ?
F5 C61 S1 O4 57.6(2) . . . . ?
F4 C61 S1 O4 177.44(17) . . . . ?
F3 C61 S1 O3 171.54(17) . . . . ?
F5 C61 S1 O3 -68.1(2) . . . . ?
F4 C61 S1 O3 51.7(2) . . . . ?
F3 C61 S1 N1 58.26(19) . . . . ?
F5 C61 S1 N1 178.58(18) . . . . ?
F4 C61 S1 N1 -61.57(19) . . . . ?
O4 S1 N1 S2 -15.2(2) . . . . ?
O3 S1 N1 S2 124.91(17) . . . . ?
C61 S1 N1 S2 -127.01(17) . . . . ?
S1 N1 S2 O5 -33.6(2) . . . . ?
S1 N1 S2 O6 -168.95(16) . . . . ?
S1 N1 S2 C62 81.03(19) . . . . ?
O5 S2 C62 F7 -58.8(2) . . . . ?
O6 S2 C62 F7 66.56(19) . . . . ?
N1 S2 C62 F7 179.63(17) . . . . ?
O5 S2 C62 F6 61.1(2) . . . . ?
O6 S2 C62 F6 -173.54(18) . . . . ?
N1 S2 C62 F6 -60.5(2) . . . . ?
O5 S2 C62 F8 -178.03(18) . . . . ?
O6 S2 C62 F8 -52.7(2) . . . . ?
N1 S2 C62 F8 60.4(2) . . . . ?
F9 C63 S3 O7 -177.6(7) . . . . ?
F11 C63 S3 O7 60.9(8) . . . . ?
F10 C63 S3 O7 -58.6(7) . . . . ?
F9 C63 S3 O8 -55.3(8) . . . . ?
F11 C63 S3 O8 -176.8(7) . . . . ?
F10 C63 S3 O8 63.7(7) . . . . ?
F9 C63 S3 N2 58.0(7) . . . . ?
F11 C63 S3 N2 -63.5(7) . . . . ?
F10 C63 S3 N2 176.9(6) . . . . ?
O7 S3 N2 S4 -20.1(9) . . . . ?
O8 S3 N2 S4 -158.5(4) . . . . ?
C63 S3 N2 S4 93.1(6) . . . . ?
S3 N2 S4 O10 -18.7(9) . . . . ?
S3 N2 S4 O9 -154.7(4) . . . . ?
S3 N2 S4 C64 98.3(6) . . . . ?
O10 S4 C64 F13 -61.0(10) . . . . ?
O9 S4 C64 F13 65.4(10) . . . . ?
N2 S4 C64 F13 175.0(8) . . . . ?
O10 S4 C64 F14 177.1(9) . . . . ?
O9 S4 C64 F14 -56.5(11) . . . . ?
N2 S4 C64 F14 53.1(10) . . . . ?
O10 S4 C64 F12 57.4(10) . . . . ?
O9 S4 C64 F12 -176.2(8) . . . . ?
N2 S4 C64 F12 -66.5(9) . . . . ?
F17 C65 S5 O11 -52.9(11) . . . . ?
F16 C65 S5 O11 -178.6(10) . . . . ?
F15 C65 S5 O11 64.0(11) . . . . ?
F17 C65 S5 O12 65.5(10) . . . . ?
F16 C65 S5 O12 -60.2(11) . . . . ?
F15 C65 S5 O12 -177.7(9) . . . . ?
F17 C65 S5 N3 177.9(8) . . . . ?
F16 C65 S5 N3 52.2(11) . . . . ?
F15 C65 S5 N3 -65.2(9) . . . . ?
O11 S5 N3 S6 -22.4(13) . . . . ?
O12 S5 N3 S6 -155.7(7) . . . . ?
C65 S5 N3 S6 96.7(9) . . . . ?
S5 N3 S6 O14 -20.2(14) . . . . ?
S5 N3 S6 O13 -154.1(7) . . . . ?
S5 N3 S6 C66 97.3(9) . . . . ?
O14 S6 C66 F18 -176.7(11) . . . . ?
O13 S6 C66 F18 -52.6(14) . . . . ?
N3 S6 C66 F18 58.6(12) . . . . ?
O14 S6 C66 F20 -56.5(12) . . . . ?
O13 S6 C66 F20 67.6(12) . . . . ?
N3 S6 C66 F20 178.8(10) . . . . ?
O14 S6 C66 F19 58.5(12) . . . . ?
O13 S6 C66 F19 -177.4(10) . . . . ?
N3 S6 C66 F19 -66.1(11) . . . . ?
F17B C65B S5B O11B 58.1(16) . . . . ?
F15B C65B S5B O11B -65.2(16) . . . . ?
F16B C65B S5B O11B 173.8(15) . . . . ?
F17B C65B S5B O12B -64.8(13) . . . . ?
F15B C65B S5B O12B 171.8(13) . . . . ?
F16B C65B S5B O12B 50.8(14) . . . . ?
F17B C65B S5B N3B -176.3(11) . . . . ?
F15B C65B S5B N3B 60.3(13) . . . . ?
F16B C65B S5B N3B -60.7(13) . . . . ?
O11B S5B N3B S6B 30.1(16) . . . . ?
O12B S5B N3B S6B 165.1(11) . . . . ?
C65B S5B N3B S6B -89.5(11) . . . . ?
S5B N3B S6B O13B 160.8(12) . . . . ?
S5B N3B S6B O14B 22.7(14) . . . . ?
S5B N3B S6B C66B -92.8(11) . . . . ?
O13B S6B C66B F20B -65.2(16) . . . . ?
O14B S6B C66B F20B 59.6(15) . . . . ?
N3B S6B C66B F20B -176.1(13) . . . . ?
O13B S6B C66B F19B 173.3(14) . . . . ?
O14B S6B C66B F19B -61.9(14) . . . . ?
N3B S6B C66B F19B 62.4(14) . . . . ?
O13B S6B C66B F18B 53.5(15) . . . . ?
O14B S6B C66B F18B 178.3(12) . . . . ?
N3B S6B C66B F18B -57.4(13) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.078

