# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_(R-1)PF6
_database_code_depnum_ccdc_archive 'CCDC 1937685'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 F3 P0.50 S6'
_chemical_formula_weight         381.00
_chemical_absolute_configuration Syn
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1


_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'

_cell_length_a                   6.6874(3)
_cell_length_b                   8.4353(3)
_cell_length_c                   13.3471(7)
_cell_angle_alpha                86.724(4)
_cell_angle_beta                 89.892(4)
_cell_angle_gamma                66.719(4)
_cell_volume                     690.30(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    4548
_cell_measurement_theta_min      3.2710
_cell_measurement_theta_max      72.8610

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             385
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.871
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.41167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            6434
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.317
_diffrn_reflns_theta_max         72.983
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_point_group_measured_fraction_full 0.806
_reflns_number_total             4145
_reflns_number_gt                4087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_max     0.600
_reflns_Friedel_fraction_full    0.666

_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.5925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)

_refine_ls_number_reflns         4145
_refine_ls_number_parameters     371
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 1.1964(14) 0.4349(10) 1.2575(6) 0.0407(19) Uani 1 1 d . . . . .
H2A H 1.309227 0.404353 1.304862 0.049 Uiso 1 1 calc R U . . .
C1A C 1.0415(15) 0.3727(10) 1.2661(6) 0.0392(18) Uani 1 1 d . . . . .
H1A H 1.040671 0.298608 1.320306 0.047 Uiso 1 1 calc R U . . .
C3A C 0.9394(12) 0.5712(9) 1.1048(5) 0.0279(14) Uani 1 1 d . . . . .
C4A C 0.8387(12) 0.6676(8) 1.0203(5) 0.0268(15) Uani 1 1 d . . . . .
C6A C 0.7447(11) 0.8584(8) 0.8557(5) 0.0255(14) Uani 1 1 d . . . . .
C5A C 0.5861(11) 0.7967(8) 0.8642(5) 0.0258(14) Uani 1 1 d . . . . .
C8A C 0.6167(10) 0.9548(8) 0.6617(4) 0.0305(12) Uani 1 1 d . . . . .
H8A1 H 0.616853 1.025131 0.601650 0.037 Uiso 1 1 calc R U . . .
H8A2 H 0.685477 0.834550 0.645903 0.037 Uiso 1 1 calc R U . . .
C1B C 0.1106(14) 0.4808(10) 0.7462(6) 0.0361(16) Uani 1 1 d . . . . .
H1B H 0.107211 0.553820 0.690755 0.043 Uiso 1 1 calc R U . . .
C2B C -0.0430(14) 0.4216(10) 0.7589(6) 0.0373(18) Uani 1 1 d . . . . .
H2B H -0.159478 0.452763 0.713463 0.045 Uiso 1 1 calc R U . . .
C3B C 0.2212(12) 0.2881(8) 0.9073(5) 0.0264(14) Uani 1 1 d . . . . .
C4B C 0.3298(12) 0.1933(9) 0.9923(5) 0.0269(15) Uani 1 1 d . . . . .
C5B C 0.5827(12) 0.0729(8) 1.1485(5) 0.0242(14) Uani 1 1 d . . . . .
C6B C 0.4277(12) 0.0085(9) 1.1596(5) 0.0275(15) Uani 1 1 d . . . . .
C7B C 0.7245(10) -0.0437(8) 1.3445(4) 0.0333(14) Uani 1 1 d . . . . .
H7B H 0.607369 0.049008 1.376507 0.040 Uiso 1 1 calc R U . . .
C8B C 0.6521(10) -0.1837(8) 1.3254(5) 0.0354(14) Uani 1 1 d . . . . .
H8B1 H 0.642456 -0.240220 1.389501 0.042 Uiso 1 1 calc R U . . .
H8B2 H 0.763898 -0.268660 1.287736 0.042 Uiso 1 1 calc R U . . .
C7A C 0.3797(10) 0.9948(8) 0.6905(5) 0.0302(13) Uani 1 1 d . . . . .
H7A H 0.315883 1.109707 0.717142 0.036 Uiso 1 1 calc R U . . .
C9B C 0.9260(15) -0.1101(12) 1.4125(7) 0.045(2) Uani 1 1 d . . . . .
H9B1 H 0.970143 -0.017198 1.423880 0.067 Uiso 1 1 calc R U . . .
H9B2 H 0.893898 -0.154900 1.475399 0.067 Uiso 1 1 calc R U . . .
H9B3 H 1.041533 -0.200341 1.381085 0.067 Uiso 1 1 calc R U . . .
C9A C 0.2451(14) 0.9893(11) 0.5993(6) 0.0419(19) Uani 1 1 d . . . . .
H9A1 H 0.097843 1.014566 0.618738 0.063 Uiso 1 1 calc R U . . .
H9A2 H 0.246436 1.073672 0.548170 0.063 Uiso 1 1 calc R U . . .
H9A3 H 0.306361 0.876272 0.573711 0.063 Uiso 1 1 calc R U . . .
F1 F 0.6983(11) -0.4531(7) 1.5320(4) 0.0618(15) Uani 1 1 d . . . . .
F2 F 0.4360(10) -0.6863(7) 1.4882(4) 0.0618(15) Uani 1 1 d . . . . .
F3A F 0.526(2) -0.4905(14) 1.3977(6) 0.062(4) Uani 0.622(14) 1 d . . P . .
F3B F 0.678(4) -0.630(3) 1.4044(15) 0.084(8) Uani 0.378(14) 1 d . . P . .
F4A F 0.5930(19) -0.6460(13) 1.6233(6) 0.053(3) Uani 0.622(14) 1 d . . P . .
F4B F 0.473(4) -0.502(3) 1.6124(12) 0.083(7) Uani 0.378(14) 1 d . . P . .
F5A F 0.7867(16) -0.7159(14) 1.4814(10) 0.075(4) Uani 0.622(14) 1 d . . P . .
F5B F 0.740(3) -0.7302(17) 1.5699(16) 0.069(7) Uani 0.378(14) 1 d . . P . .
F6A F 0.3368(14) -0.4280(11) 1.5352(10) 0.066(3) Uani 0.622(14) 1 d . . P . .
F6B F 0.396(2) -0.4007(18) 1.4544(15) 0.063(5) Uani 0.378(14) 1 d . . P . .
P1 P 0.5683(4) -0.5690(3) 1.51004(18) 0.0299(3) Uani 1 1 d . . . . .
S2A S 1.1783(3) 0.5757(2) 1.15399(14) 0.0359(4) Uani 1 1 d . . . . .
S1A S 0.8409(3) 0.4359(2) 1.17159(13) 0.0313(4) Uani 1 1 d . . . . .
S4A S 0.9432(3) 0.7968(2) 0.95134(13) 0.0289(4) Uani 1 1 d . . . . .
S3A S 0.6002(3) 0.6625(2) 0.97114(13) 0.0264(4) Uani 1 1 d . . . . .
S6A S 0.7755(3) 0.9938(2) 0.75836(14) 0.0352(4) Uani 1 1 d . . . . .
S5A S 0.3643(3) 0.8339(2) 0.78412(13) 0.0316(4) Uani 1 1 d . . . . .
S3B S 0.5682(3) 0.2009(2) 1.03818(12) 0.0275(4) Uani 1 1 d . . . . .
S4B S 0.2338(3) 0.0586(2) 1.06243(13) 0.0276(4) Uani 1 1 d . . . . .
S1B S 0.3197(3) 0.4193(2) 0.83542(13) 0.0317(4) Uani 1 1 d . . . . .
S2B S -0.0204(3) 0.2835(2) 0.86333(13) 0.0318(4) Uani 1 1 d . . . . .
S5B S 0.8004(3) 0.0450(2) 1.22894(14) 0.0343(4) Uani 1 1 d . . . . .
S6B S 0.3966(3) -0.1227(2) 1.25872(14) 0.0362(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A C1A 1.336(12) . ?
C2A S2A 1.742(9) . ?
C2A H2A 0.9300 . ?
C1A S1A 1.743(9) . ?
C1A H1A 0.9300 . ?
C3A C4A 1.361(10) . ?
C3A S1A 1.734(7) . ?
C3A S2A 1.743(8) . ?
C4A S4A 1.734(7) . ?
C4A S3A 1.743(8) . ?
C6A C5A 1.356(9) . ?
C6A S4A 1.746(8) . ?
C6A S6A 1.747(7) . ?
C5A S5A 1.744(7) . ?
C5A S3A 1.749(7) . ?
C8A C7A 1.537(8) . ?
C8A S6A 1.797(6) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C1B C2B 1.315(12) . ?
C1B S1B 1.733(9) . ?
C1B H1B 0.9300 . ?
C2B S2B 1.732(8) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.376(9) . ?
C3B S2B 1.736(7) . ?
C3B S1B 1.741(7) . ?
C4B S3B 1.735(8) . ?
C4B S4B 1.741(7) . ?
C5B C6B 1.352(10) . ?
C5B S5B 1.742(7) . ?
C5B S3B 1.755(7) . ?
C6B S6B 1.741(7) . ?
C6B S4B 1.747(8) . ?
C7B C8B 1.477(9) . ?
C7B C9B 1.517(11) . ?
C7B S5B 1.834(6) . ?
C7B H7B 0.9800 . ?
C8B S6B 1.798(7) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C7A C9A 1.529(10) . ?
C7A S5A 1.825(6) . ?
C7A H7A 0.9800 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
F1 P1 1.582(5) . ?
F2 P1 1.603(5) . ?
F3A F6B 1.204(19) . ?
F3A F3B 1.21(2) . ?
F3A P1 1.583(8) . ?
F3B F5A 1.27(2) . ?
F3B P1 1.604(14) . ?
F4A F4B 1.16(2) . ?
F4A F5B 1.22(2) . ?
F4A P1 1.594(8) . ?
F4B F6A 1.33(2) . ?
F4B P1 1.548(14) . ?
F5A F5B 1.23(2) . ?
F5A P1 1.561(9) . ?
F5B P1 1.566(12) . ?
F6A F6B 1.189(19) . ?
F6A P1 1.585(8) . ?
F6B P1 1.577(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A C2A S2A 117.3(7) . . ?
C1A C2A H2A 121.4 . . ?
S2A C2A H2A 121.4 . . ?
C2A C1A S1A 117.3(6) . . ?
C2A C1A H1A 121.3 . . ?
S1A C1A H1A 121.3 . . ?
C4A C3A S1A 122.9(5) . . ?
C4A C3A S2A 122.0(5) . . ?
S1A C3A S2A 115.1(4) . . ?
C3A C4A S4A 122.7(5) . . ?
C3A C4A S3A 121.9(5) . . ?
S4A C4A S3A 115.3(4) . . ?
C5A C6A S4A 117.4(5) . . ?
C5A C6A S6A 127.3(6) . . ?
S4A C6A S6A 115.3(4) . . ?
C6A C5A S5A 129.3(6) . . ?
C6A C5A S3A 116.4(6) . . ?
S5A C5A S3A 114.3(4) . . ?
C7A C8A S6A 113.8(4) . . ?
C7A C8A H8A1 108.8 . . ?
S6A C8A H8A1 108.8 . . ?
C7A C8A H8A2 108.8 . . ?
S6A C8A H8A2 108.8 . . ?
H8A1 C8A H8A2 107.7 . . ?
C2B C1B S1B 118.4(7) . . ?
C2B C1B H1B 120.8 . . ?
S1B C1B H1B 120.8 . . ?
C1B C2B S2B 117.5(7) . . ?
C1B C2B H2B 121.2 . . ?
S2B C2B H2B 121.2 . . ?
C4B C3B S2B 122.6(5) . . ?
C4B C3B S1B 122.0(5) . . ?
S2B C3B S1B 115.4(4) . . ?
C3B C4B S3B 122.9(5) . . ?
C3B C4B S4B 121.8(5) . . ?
S3B C4B S4B 115.3(4) . . ?
C6B C5B S5B 128.8(5) . . ?
C6B C5B S3B 116.8(6) . . ?
S5B C5B S3B 114.4(4) . . ?
C5B C6B S6B 128.2(6) . . ?
C5B C6B S4B 117.0(5) . . ?
S6B C6B S4B 114.7(4) . . ?
C8B C7B C9B 110.9(6) . . ?
C8B C7B S5B 112.1(4) . . ?
C9B C7B S5B 105.9(5) . . ?
C8B C7B H7B 109.3 . . ?
C9B C7B H7B 109.3 . . ?
S5B C7B H7B 109.3 . . ?
C7B C8B S6B 116.8(4) . . ?
C7B C8B H8B1 108.1 . . ?
S6B C8B H8B1 108.1 . . ?
C7B C8B H8B2 108.1 . . ?
S6B C8B H8B2 108.1 . . ?
H8B1 C8B H8B2 107.3 . . ?
C9A C7A C8A 110.7(5) . . ?
C9A C7A S5A 106.5(5) . . ?
C8A C7A S5A 111.1(4) . . ?
C9A C7A H7A 109.5 . . ?
C8A C7A H7A 109.5 . . ?
S5A C7A H7A 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
F6B F3A F3B 135.8(13) . . ?
F6B F3A P1 67.4(8) . . ?
F3B F3A P1 68.5(9) . . ?
F3A F3B F5A 129.7(14) . . ?
F3A F3B P1 66.7(8) . . ?
F5A F3B P1 64.6(9) . . ?
F4B F4A F5B 129.2(12) . . ?
F4B F4A P1 66.2(8) . . ?
F5B F4A P1 66.1(7) . . ?
F4A F4B F6A 127.1(15) . . ?
F4A F4B P1 70.4(9) . . ?
F6A F4B P1 66.5(8) . . ?
F5B F5A F3B 133.5(13) . . ?
F5B F5A P1 67.0(8) . . ?
F3B F5A P1 68.2(8) . . ?
F4A F5B F5A 135.1(12) . . ?
F4A F5B P1 68.5(8) . . ?
F5A F5B P1 66.6(8) . . ?
F6B F6A F4B 123.1(12) . . ?
F6B F6A P1 67.6(8) . . ?
F4B F6A P1 63.5(8) . . ?
F6A F6B F3A 133.3(13) . . ?
F6A F6B P1 68.3(9) . . ?
F3A F6B P1 67.9(8) . . ?
F4B P1 F5A 132.2(12) . . ?
F4B P1 F5B 87.5(12) . . ?
F5A P1 F5B 46.4(9) . . ?
F4B P1 F6B 90.1(12) . . ?
F5A P1 F6B 135.5(10) . . ?
F5B P1 F6B 177.0(12) . . ?
F4B P1 F1 79.8(8) . . ?
F5A P1 F1 89.0(5) . . ?
F5B P1 F1 92.2(6) . . ?
F6B P1 F1 85.7(6) . . ?
F4B P1 F3A 134.5(11) . . ?
F5A P1 F3A 91.2(7) . . ?
F5B P1 F3A 137.5(11) . . ?
F6B P1 F3A 44.8(7) . . ?
F1 P1 F3A 89.9(4) . . ?
F4B P1 F6A 50.0(9) . . ?
F5A P1 F6A 175.5(7) . . ?
F5B P1 F6A 134.2(10) . . ?
F6B P1 F6A 44.2(7) . . ?
F1 P1 F6A 95.4(4) . . ?
F3A P1 F6A 87.8(7) . . ?
F4B P1 F4A 43.5(8) . . ?
F5A P1 F4A 91.8(7) . . ?
F5B P1 F4A 45.4(8) . . ?
F6B P1 F4A 132.6(9) . . ?
F1 P1 F4A 93.0(4) . . ?
F3A P1 F4A 175.9(7) . . ?
F6A P1 F4A 89.1(6) . . ?
F4B P1 F2 100.0(8) . . ?
F5A P1 F2 91.2(5) . . ?
F5B P1 F2 87.8(6) . . ?
F6B P1 F2 94.3(6) . . ?
F1 P1 F2 179.8(4) . . ?
F3A P1 F2 90.3(4) . . ?
F6A P1 F2 84.5(4) . . ?
F4A P1 F2 86.9(4) . . ?
F4B P1 F3B 175.7(13) . . ?
F5A P1 F3B 47.2(9) . . ?
F5B P1 F3B 92.8(13) . . ?
F6B P1 F3B 89.5(12) . . ?
F1 P1 F3B 95.9(7) . . ?
F3A P1 F3B 44.8(9) . . ?
F6A P1 F3B 131.0(12) . . ?
F4A P1 F3B 137.6(12) . . ?
F2 P1 F3B 84.3(7) . . ?
C2A S2A C3A 95.1(4) . . ?
C3A S1A C1A 95.2(4) . . ?
C4A S4A C6A 95.3(3) . . ?
C4A S3A C5A 95.5(3) . . ?
C6A S6A C8A 99.5(3) . . ?
C5A S5A C7A 103.2(3) . . ?
C4B S3B C5B 95.3(3) . . ?
C4B S4B C6B 95.3(3) . . ?
C1B S1B C3B 94.1(4) . . ?
C2B S2B C3B 94.6(4) . . ?
C5B S5B C7B 101.7(3) . . ?
C6B S6B C8B 101.0(3) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_(S-2)PF6
_database_code_depnum_ccdc_archive 'CCDC 1937690'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 F3 P0.50 S6'
_chemical_formula_weight         395.03
_chemical_absolute_configuration syn
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'
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'

_symmetry_space_group_name_H-M   'P 1'
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.6574(8)
_cell_length_b                   8.7901(11)
_cell_length_c                   13.9791(11)
_cell_angle_alpha                104.001(9)
_cell_angle_beta                 93.385(8)
_cell_angle_gamma                110.082(12)
_cell_volume                     736.36(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    2801
_cell_measurement_theta_min      3.2840
_cell_measurement_theta_max      73.1990

_exptl_crystal_description       needles
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             401
_exptl_absorpt_coefficient_mu    9.278
_exptl_absorpt_correction_T_min  0.69061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4665
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         73.37
_reflns_number_total             3487
_reflns_number_gt                3086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1092P)²+1.5965P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_number_reflns         3487
_refine_ls_number_parameters     352
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.501(2) 0.8632(17) -0.2501(9) 0.037(3) Uani 1 1 d . . .
H1 H 0.5888 0.8622 -0.2995 0.044 Uiso 1 1 calc R . .
C2A C 0.324(2) 0.9000(19) -0.2602(10) 0.042(3) Uani 1 1 d . . .
H2 H 0.2852 0.9279 -0.3168 0.050 Uiso 1 1 calc R . .
C3A C 0.3292(17) 0.8323(13) -0.0923(8) 0.023(2) Uani 1 1 d . . .
C4A C 0.278(2) 0.7981(15) -0.0061(8) 0.031(3) Uani 1 1 d . . .
C5A C 0.255(2) 0.6881(17) 0.1528(9) 0.035(3) Uani 1 1 d . . .
C6A C 0.0697(19) 0.7128(15) 0.1345(8) 0.028(2) Uani 1 1 d . . .
C7A C 0.118(2) 0.5711(15) 0.3162(8) 0.033(2) Uani 1 1 d . . .
H7 H 0.0191 0.4540 0.2870 0.039 Uiso 1 1 calc R . .
C8A C -0.0060(19) 0.6867(16) 0.3206(8) 0.034(2) Uani 1 1 d . . .
H8A H 0.0937 0.8023 0.3488 0.041 Uiso 1 1 calc R . .
H8B H -0.1114 0.6623 0.3653 0.041 Uiso 1 1 calc R . .
C9A C 0.226(2) 0.5899(16) 0.4209(9) 0.037(3) Uani 1 1 d . . .
H9A H 0.3252 0.5304 0.4148 0.044 Uiso 1 1 calc R . .
H9B H 0.3089 0.7082 0.4532 0.044 Uiso 1 1 calc R . .
C2B C -0.526(2) 1.1006(14) -0.6306(8) 0.033(3) Uani 1 1 d . . .
H10 H -0.4928 1.0781 -0.5712 0.040 Uiso 1 1 calc R . .
C1B C -0.704(2) 1.1334(15) -0.6491(9) 0.029(2) Uani 1 1 d . . .
H11 H -0.8027 1.1296 -0.6045 0.035 Uiso 1 1 calc R . .
C3B C -0.5056(17) 1.1701(14) -0.7986(8) 0.027(2) Uani 1 1 d . . .
C4B C -0.4436(17) 1.2056(14) -0.8849(8) 0.023(2) Uani 1 1 d . . .
C6B C -0.2255(18) 1.2607(15) -1.0308(8) 0.032(3) Uani 1 1 d . . .
C5B C -0.4119(17) 1.3024(15) -1.0428(8) 0.027(2) Uani 1 1 d . . .
C7B C -0.2914(18) 1.3418(15) -1.2312(7) 0.029(2) Uani 1 1 d . . .
H16 H -0.3463 1.2218 -1.2678 0.034 Uiso 1 1 calc R . .
C9B C -0.2930(19) 1.4440(17) -1.3049(8) 0.035(3) Uani 1 1 d . . .
H17A H -0.1988 1.4239 -1.3528 0.041 Uiso 1 1 calc R . .
H17B H -0.2327 1.5629 -1.2688 0.041 Uiso 1 1 calc R . .
C10A C 0.062(2) 0.5214(19) 0.4850(9) 0.046(3) Uani 1 1 d . . .
H18A H 0.1360 0.5354 0.5495 0.068 Uiso 1 1 calc R . .
H18B H -0.0189 0.4038 0.4539 0.068 Uiso 1 1 calc R . .
H18C H -0.0346 0.5817 0.4925 0.068 Uiso 1 1 calc R . .
C8B C -0.065(2) 1.3908(15) -1.1798(8) 0.033(2) Uani 1 1 d . . .
H19A H -0.0172 1.5065 -1.1384 0.039 Uiso 1 1 calc R . .
H19B H 0.0288 1.3883 -1.2304 0.039 Uiso 1 1 calc R . .
C10B C -0.518(2) 1.405(2) -1.3626(10) 0.051(4) Uani 1 1 d . . .
H20A H -0.5040 1.4739 -1.4072 0.076 Uiso 1 1 calc R . .
H20B H -0.6117 1.4275 -1.3162 0.076 Uiso 1 1 calc R . .
H20C H -0.5780 1.2879 -1.4002 0.076 Uiso 1 1 calc R . .
F1 F -0.2227(14) 0.7982(10) -0.4564(8) 0.059(2) Uani 1 1 d . . .
F2 F -0.0528(14) 1.0353(14) -0.3329(5) 0.058(2) Uani 1 1 d . . .
F3 F 0.1069(11) 0.9753(10) -0.4654(5) 0.0357(16) Uani 1 1 d . . .
F4 F -0.1884(15) 0.9492(14) -0.5661(6) 0.060(3) Uani 1 1 d . . .
F5 F -0.0214(15) 1.1871(11) -0.4429(9) 0.066(3) Uani 1 1 d . . .
F6 F -0.3479(11) 1.0100(10) -0.4314(5) 0.0365(16) Uani 1 1 d . . .
P1 P -0.1205(4) 0.9923(4) -0.4489(2) 0.0283(6) Uani 1 1 d . . .
S1A S 0.5609(5) 0.8172(4) -0.1396(2) 0.0319(6) Uani 1 1 d . . .
S2A S 0.1666(4) 0.8945(3) -0.1654(2) 0.0301(6) Uani 1 1 d . . .
S3A S 0.4428(4) 0.7397(4) 0.06957(19) 0.0290(6) Uani 1 1 d . . .
S4A S 0.0388(4) 0.8013(4) 0.03754(19) 0.0299(6) Uani 1 1 d . . .
S5A S 0.3445(5) 0.6172(4) 0.2455(2) 0.0351(7) Uani 1 1 d . . .
S6A S -0.1464(5) 0.6687(4) 0.2003(2) 0.0375(7) Uani 1 1 d . . .
S2B S -0.3583(4) 1.1016(4) -0.72192(19) 0.0301(6) Uani 1 1 d . . .
S1B S -0.7427(4) 1.1830(4) -0.7595(2) 0.0317(6) Uani 1 1 d . . .
S4B S -0.2054(4) 1.1866(4) -0.92549(19) 0.0290(6) Uani 1 1 d . . .
S3B S -0.5874(4) 1.2743(3) -0.95993(19) 0.0277(6) Uani 1 1 d . . .
S5B S -0.4760(4) 1.3784(4) -1.1416(2) 0.0307(6) Uani 1 1 d . . .
S6B S -0.0258(5) 1.2619(4) -1.1026(2) 0.0329(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.34(2) . ?
C1A S1A 1.746(13) . ?
C1A H1 0.9300 . ?
C2A S2A 1.735(14) . ?
C2A H2 0.9300 . ?
C3A C4A 1.347(16) . ?
C3A S1A 1.747(11) . ?
C3A S2A 1.750(11) . ?
C4A S4A 1.744(14) . ?
C4A S3A 1.761(12) . ?
C5A C6A 1.344(18) . ?
C5A S5A 1.726(13) . ?
C5A S3A 1.777(14) . ?
C6A S6A 1.735(13) . ?
C6A S4A 1.753(12) . ?
C7A C8A 1.508(18) . ?
C7A C9A 1.535(17) . ?
C7A S5A 1.833(12) . ?
C7A H7 0.9800 . ?
C8A S6A 1.820(11) . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C9A C10A 1.509(18) . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C2B C1B 1.337(19) . ?
C2B S2B 1.745(12) . ?
C2B H10 0.9300 . ?
C1B S1B 1.731(11) . ?
C1B H11 0.9300 . ?
C3B C4B 1.369(14) . ?
C3B S1B 1.732(12) . ?
C3B S2B 1.751(12) . ?
C4B S3B 1.723(10) . ?
C4B S4B 1.763(11) . ?
C6B C5B 1.422(18) . ?
C6B S6B 1.711(12) . ?
C6B S4B 1.764(11) . ?
C5B S3B 1.693(12) . ?
C5B S5B 1.763(11) . ?
C7B C8B 1.502(16) . ?
C7B C9B 1.524(15) . ?
C7B S5B 1.855(12) . ?
C7B H16 0.9800 . ?
C9B C10B 1.542(18) . ?
C9B H17A 0.9700 . ?
C9B H17B 0.9700 . ?
C10A H18A 0.9600 . ?
C10A H18B 0.9600 . ?
C10A H18C 0.9600 . ?
C8B S6B 1.810(11) . ?
C8B H19A 0.9700 . ?
C8B H19B 0.9700 . ?
C10B H20A 0.9600 . ?
C10B H20B 0.9600 . ?
C10B H20C 0.9600 . ?
F1 P1 1.578(9) . ?
F2 P1 1.573(8) . ?
F3 P1 1.596(7) . ?
F4 P1 1.589(8) . ?
F5 P1 1.588(9) . ?
F6 P1 1.601(7) . ?

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
C2A C1A S1A 116.7(10) . . ?
C2A C1A H1 121.6 . . ?
S1A C1A H1 121.6 . . ?
C1A C2A S2A 118.6(10) . . ?
C1A C2A H2 120.7 . . ?
S2A C2A H2 120.7 . . ?
C4A C3A S1A 122.8(8) . . ?
C4A C3A S2A 122.1(8) . . ?
S1A C3A S2A 115.2(6) . . ?
C3A C4A S4A 122.8(9) . . ?
C3A C4A S3A 122.6(9) . . ?
S4A C4A S3A 114.6(7) . . ?
C6A C5A S5A 130.7(10) . . ?
C6A C5A S3A 115.4(9) . . ?
S5A C5A S3A 113.9(7) . . ?
C5A C6A S6A 126.0(9) . . ?
C5A C6A S4A 118.7(9) . . ?
S6A C6A S4A 115.3(7) . . ?
C8A C7A C9A 111.0(10) . . ?
C8A C7A S5A 114.0(8) . . ?
C9A C7A S5A 104.0(9) . . ?
C8A C7A H7 109.2 . . ?
C9A C7A H7 109.2 . . ?
S5A C7A H7 109.2 . . ?
C7A C8A S6A 114.3(8) . . ?
C7A C8A H8A 108.7 . . ?
S6A C8A H8A 108.7 . . ?
C7A C8A H8B 108.7 . . ?
S6A C8A H8B 108.7 . . ?
H8A C8A H8B 107.6 . . ?
C10A C9A C7A 112.2(11) . . ?
C10A C9A H9A 109.2 . . ?
C7A C9A H9A 109.2 . . ?
C10A C9A H9B 109.2 . . ?
C7A C9A H9B 109.2 . . ?
H9A C9A H9B 107.9 . . ?
C1B C2B S2B 117.6(9) . . ?
C1B C2B H10 121.2 . . ?
S2B C2B H10 121.2 . . ?
C2B C1B S1B 117.2(9) . . ?
C2B C1B H11 121.4 . . ?
S1B C1B H11 121.4 . . ?
C4B C3B S1B 122.0(9) . . ?
C4B C3B S2B 123.1(9) . . ?
S1B C3B S2B 114.9(6) . . ?
C3B C4B S3B 123.1(8) . . ?
C3B C4B S4B 121.5(8) . . ?
S3B C4B S4B 115.4(6) . . ?
C5B C6B S6B 131.6(9) . . ?
C5B C6B S4B 113.3(8) . . ?
S6B C6B S4B 115.1(8) . . ?
C6B C5B S3B 119.1(8) . . ?
C6B C5B S5B 123.6(9) . . ?
S3B C5B S5B 117.3(6) . . ?
C8B C7B C9B 110.2(9) . . ?
C8B C7B S5B 112.1(7) . . ?
C9B C7B S5B 108.0(9) . . ?
C8B C7B H16 108.8 . . ?
C9B C7B H16 108.8 . . ?
S5B C7B H16 108.8 . . ?
C7B C9B C10B 115.0(10) . . ?
C7B C9B H17A 108.5 . . ?
C10B C9B H17A 108.5 . . ?
C7B C9B H17B 108.5 . . ?
C10B C9B H17B 108.5 . . ?
H17A C9B H17B 107.5 . . ?
C9A C10A H18A 109.5 . . ?
C9A C10A H18B 109.5 . . ?
H18A C10A H18B 109.5 . . ?
C9A C10A H18C 109.5 . . ?
H18A C10A H18C 109.5 . . ?
H18B C10A H18C 109.5 . . ?
C7B C8B S6B 116.3(8) . . ?
C7B C8B H19A 108.2 . . ?
S6B C8B H19A 108.2 . . ?
C7B C8B H19B 108.2 . . ?
S6B C8B H19B 108.2 . . ?
H19A C8B H19B 107.4 . . ?
C9B C10B H20A 109.5 . . ?
C9B C10B H20B 109.5 . . ?
H20A C10B H20B 109.5 . . ?
C9B C10B H20C 109.5 . . ?
H20A C10B H20C 109.5 . . ?
H20B C10B H20C 109.5 . . ?
F2 P1 F1 90.5(6) . . ?
F2 P1 F5 90.3(6) . . ?
F1 P1 F5 178.9(6) . . ?
F2 P1 F4 179.9(8) . . ?
F1 P1 F4 89.6(6) . . ?
F5 P1 F4 89.6(6) . . ?
F2 P1 F3 89.5(4) . . ?
F1 P1 F3 89.9(4) . . ?
F5 P1 F3 90.7(4) . . ?
F4 P1 F3 90.3(4) . . ?
F2 P1 F6 90.0(4) . . ?
F1 P1 F6 90.2(4) . . ?
F5 P1 F6 89.2(5) . . ?
F4 P1 F6 90.1(4) . . ?
F3 P1 F6 179.5(5) . . ?
C1A S1A C3A 95.0(6) . . ?
C2A S2A C3A 94.4(6) . . ?
C4A S3A C5A 95.5(6) . . ?
C4A S4A C6A 95.2(6) . . ?
C5A S5A C7A 103.8(6) . . ?
C6A S6A C8A 100.2(5) . . ?
C2B S2B C3B 94.5(6) . . ?
C1B S1B C3B 95.6(5) . . ?
C4B S4B C6B 95.9(6) . . ?
C5B S3B C4B 96.4(5) . . ?
C5B S5B C7B 104.6(5) . . ?
C6B S6B C8B 100.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_(rac-2)
_database_code_depnum_ccdc_archive 'CCDC 1937687'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 S6'
_chemical_formula_weight         322.54

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

_cell_length_a                   11.3175(5)
_cell_length_b                   14.3860(7)
_cell_length_c                   16.3305(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2658.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    3578
_cell_measurement_theta_min      5.4000
_cell_measurement_theta_max      76.5280

_exptl_crystal_description       needles
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.245
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.09925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            6949
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.418
_diffrn_reflns_theta_max         76.768
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2734
_reflns_number_gt                2403
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+3.3503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2734
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.44438(8) 0.20223(7) 0.29871(6) 0.0306(3) Uani 1 1 d . . . . .
S3 S 0.59861(8) 0.47590(6) 0.35067(6) 0.0302(3) Uani 1 1 d . . . . .
S1 S 0.69113(7) 0.26605(7) 0.30918(6) 0.0301(3) Uani 1 1 d . . . . .
S4 S 0.35367(8) 0.41354(7) 0.33131(6) 0.0302(3) Uani 1 1 d . . . . .
S5 S 0.53482(9) 0.64663(7) 0.44469(6) 0.0337(3) Uani 1 1 d . . . . .
S6 S 0.24623(9) 0.56598(8) 0.42356(7) 0.0421(3) Uani 1 1 d . . . . .
C8 C 0.2924(4) 0.6757(4) 0.4628(3) 0.0481(11) Uani 1 1 d . . . . .
H8A H 0.227673 0.719348 0.456426 0.058 Uiso 1 1 calc R U . . .
H8B H 0.307056 0.668970 0.520982 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4883(3) 0.5435(3) 0.3987(2) 0.0275(7) Uani 1 1 d . . . . .
C6 C 0.3768(3) 0.5141(3) 0.3904(2) 0.0285(7) Uani 1 1 d . . . . .
C4 C 0.5039(3) 0.3824(3) 0.3305(2) 0.0258(7) Uani 1 1 d . . . . .
C3 C 0.5408(3) 0.2955(3) 0.3151(2) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.6657(4) 0.1467(3) 0.3089(2) 0.0321(8) Uani 1 1 d . . . . .
H1 H 0.727720 0.104450 0.311844 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5543(4) 0.1184(3) 0.3044(2) 0.0326(8) Uani 1 1 d . . . . .
H2 H 0.535726 0.055469 0.304318 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4002(4) 0.7172(3) 0.4242(3) 0.0411(10) Uani 1 1 d . . . . .
H7 H 0.388252 0.723160 0.364999 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4274(5) 0.8140(3) 0.4617(3) 0.0440(10) Uani 1 1 d . . . . .
H9A H 0.353875 0.847371 0.469799 0.053 Uiso 1 1 calc R U . . .
H9B H 0.464035 0.805624 0.514942 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5070(5) 0.8705(3) 0.4090(3) 0.0466(11) Uani 1 1 d . . . . .
H10A H 0.521343 0.929537 0.434597 0.070 Uiso 1 1 calc R U . . .
H10B H 0.580648 0.838385 0.401760 0.070 Uiso 1 1 calc R U . . .
H10C H 0.470508 0.880125 0.356626 0.070 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
S2 C2 1.735(4) . ?
S2 C3 1.750(4) . ?
S3 C4 1.752(4) . ?
S3 C5 1.766(4) . ?
S1 C1 1.741(4) . ?
S1 C3 1.756(4) . ?
S4 C4 1.758(4) . ?
S4 C6 1.758(4) . ?
S5 C5 1.744(4) . ?
S5 C7 1.861(5) . ?
S6 C6 1.742(4) . ?
S6 C8 1.782(5) . ?
C8 C7 1.496(7) . ?
C5 C6 1.338(6) . ?
C4 C3 1.342(5) . ?
C1 C2 1.326(6) . ?
C7 C9 1.553(6) . ?
C9 C10 1.489(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S2 C3 94.42(19) . . ?
C4 S3 C5 94.24(17) . . ?
C1 S1 C3 94.46(19) . . ?
C4 S4 C6 94.00(18) . . ?
C5 S5 C7 98.0(2) . . ?
C6 S6 C8 104.1(2) . . ?
C7 C8 S6 116.1(4) . . ?
C6 C5 S5 126.7(3) . . ?
C6 C5 S3 116.6(3) . . ?
S5 C5 S3 116.5(2) . . ?
C5 C6 S6 129.3(3) . . ?
C5 C6 S4 117.2(3) . . ?
S6 C6 S4 113.4(2) . . ?
C3 C4 S3 124.1(3) . . ?
C3 C4 S4 122.7(3) . . ?
S3 C4 S4 113.2(2) . . ?
C4 C3 S2 123.3(3) . . ?
C4 C3 S1 122.5(3) . . ?
S2 C3 S1 114.3(2) . . ?
C2 C1 S1 117.4(3) . . ?
C1 C2 S2 118.1(3) . . ?
C8 C7 C9 110.7(4) . . ?
C8 C7 S5 112.0(3) . . ?
C9 C7 S5 104.8(3) . . ?
C10 C9 C7 112.5(4) . . ?

_refine_diff_density_max         1.310
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_(S-2)
_database_code_depnum_ccdc_archive 'CCDC 1937689'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 S6'
_chemical_formula_weight         322.54
_chemical_absolute_configuration Syn
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'
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_name_H-M_alt        'P 21 21 21'

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

_cell_length_a                   8.2240(2)
_cell_length_b                   12.4006(3)
_cell_length_c                   13.2719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1353.50(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      6.3190
_cell_measurement_theta_max      72.9320

_exptl_crystal_description       needles
_exptl_crystal_colour            orange
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_min  0.76788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3373
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.88
_diffrn_reflns_theta_max         73.60
_reflns_number_total             2290
_reflns_number_gt                2218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         2290
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.08793(7) 0.88395(4) 0.94106(4) 0.03208(12) Uani 1 1 d . . .
S1 S 0.15918(7) 0.76401(4) 1.15874(4) 0.03617(13) Uani 1 1 d . . .
S2 S 0.13692(6) 0.97654(5) 1.25886(4) 0.03699(13) Uani 1 1 d . . .
S5 S -0.09419(7) 0.95984(4) 0.76214(4) 0.03809(13) Uani 1 1 d . . .
S4 S 0.07830(7) 1.09178(4) 1.04625(4) 0.03419(12) Uani 1 1 d . . .
S6 S -0.11223(8) 1.20561(4) 0.89257(6) 0.04828(16) Uani 1 1 d . . .
C4 C 0.1017(2) 0.95146(16) 1.05680(16) 0.0294(4) Uani 1 1 d . . .
C3 C 0.1276(2) 0.90363(16) 1.14567(16) 0.0291(4) Uani 1 1 d . . .
C6 C -0.0249(3) 1.08399(16) 0.93012(18) 0.0322(4) Uani 1 1 d . . .
C5 C -0.0196(3) 0.98953(15) 0.88183(18) 0.0309(4) Uani 1 1 d . . .
C8 C -0.1990(3) 1.17100(18) 0.77102(19) 0.0381(5) Uani 1 1 d . . .
H5A H -0.3049 1.1387 0.7822 0.046 Uiso 1 1 calc R . .
H5B H -0.2158 1.2371 0.7333 0.046 Uiso 1 1 calc R . .
C2 C 0.1457(3) 0.8624(2) 1.33511(17) 0.0437(5) Uani 1 1 d . . .
H12 H 0.1437 0.8681 1.4050 0.052 Uiso 1 1 calc R . .
C7 C -0.0993(2) 1.09467(16) 0.70668(18) 0.0331(4) Uani 1 1 d . . .
H6 H 0.0119 1.1223 0.7006 0.040 Uiso 1 1 calc R . .
C9 C -0.1732(3) 1.08227(18) 0.60188(19) 0.0383(5) Uani 1 1 d . . .
H15A H -0.2780 1.0470 0.6083 0.046 Uiso 1 1 calc R . .
H15B H -0.1921 1.1535 0.5740 0.046 Uiso 1 1 calc R . .
C10 C -0.0694(3) 1.0182(2) 0.5280(2) 0.0495(6) Uani 1 1 d . . .
H16A H -0.1222 1.0162 0.4636 0.074 Uiso 1 1 calc R . .
H16B H -0.0554 0.9461 0.5527 0.074 Uiso 1 1 calc R . .
H16C H 0.0350 1.0521 0.5213 0.074 Uiso 1 1 calc R . .
C1 C 0.1553(3) 0.7673(2) 1.29043(18) 0.0410(5) Uani 1 1 d . . .
H13 H 0.1598 0.7040 1.3279 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C4 1.753(2) . ?
S3 C5 1.765(2) . ?
S1 C1 1.748(3) . ?
S1 C3 1.759(2) . ?
S2 C2 1.741(3) . ?
S2 C3 1.755(2) . ?
S5 C5 1.742(2) . ?
S5 C7 1.827(2) . ?
S4 C4 1.756(2) . ?
S4 C6 1.762(2) . ?
S6 C6 1.743(2) . ?
S6 C8 1.815(3) . ?
C4 C3 1.337(3) . ?
C6 C5 1.336(3) . ?
C8 C7 1.515(3) . ?
C2 C1 1.322(4) . ?
C7 C9 1.526(3) . ?
C9 C10 1.523(4) . ?

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
C4 S3 C5 93.92(10) . . ?
C1 S1 C3 94.18(11) . . ?
C2 S2 C3 94.62(11) . . ?
C5 S5 C7 100.49(10) . . ?
C4 S4 C6 93.91(9) . . ?
C6 S6 C8 102.20(10) . . ?
C3 C4 S3 124.84(15) . . ?
C3 C4 S4 121.82(16) . . ?
S3 C4 S4 113.34(12) . . ?
C4 C3 S2 122.24(16) . . ?
C4 C3 S1 123.16(16) . . ?
S2 C3 S1 114.59(12) . . ?
C5 C6 S6 129.41(18) . . ?
C5 C6 S4 116.87(17) . . ?
S6 C6 S4 113.64(12) . . ?
C6 C5 S5 127.68(17) . . ?
C6 C5 S3 116.95(18) . . ?
S5 C5 S3 115.20(11) . . ?
C7 C8 S6 115.85(15) . . ?
C1 C2 S2 117.82(18) . . ?
C8 C7 C9 111.18(18) . . ?
C8 C7 S5 110.92(16) . . ?
C9 C7 S5 106.51(14) . . ?
C10 C9 C7 114.56(19) . . ?
C2 C1 S1 118.05(19) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_(S-1)PF6
_database_code_depnum_ccdc_archive 'CCDC 1937688'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 F6 P S12'
_chemical_formula_weight         762.00

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'
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'

_symmetry_space_group_name_H-M   'P 1'
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.7396(3)
_cell_length_b                   8.5079(3)
_cell_length_c                   13.4369(6)
_cell_angle_alpha                93.626(3)
_cell_angle_beta                 90.268(4)
_cell_angle_gamma                113.096(4)
_cell_volume                     706.93(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    292.88(10)
_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      5.6500
_cell_measurement_theta_max      73.1920

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             385
_exptl_absorpt_coefficient_mu    9.638
_exptl_absorpt_correction_T_min  0.42185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      292.88(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10658
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         73.38
_reflns_number_total             5168
_reflns_number_gt                4983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+1.4072P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_number_reflns         5168
_refine_ls_number_parameters     348
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C9A C -0.488(2) 0.3185(17) 0.2229(9) 0.093(4) Uani 1 1 d . . .
H9A1 H -0.6345 0.2909 0.2411 0.140 Uiso 1 1 calc R . .
H9A2 H -0.4832 0.2380 0.1705 0.140 Uiso 1 1 calc R . .
H9A3 H -0.4284 0.4320 0.2001 0.140 Uiso 1 1 calc R . .
P1 P 0.8279(5) 0.8729(4) 1.1306(2) 0.0551(4) Uani 1 1 d . . .
C7B C 0.9079(12) 0.4875(8) 0.9442(5) 0.0547(15) Uani 1 1 d . . .
H7B1 H 1.0178 0.5684 0.9056 0.066 Uiso 1 1 calc R . .
H7B2 H 0.9019 0.5469 1.0075 0.066 Uiso 1 1 calc R . .
C8B C 0.9758(11) 0.3447(8) 0.9643(5) 0.0480(14) Uani 1 1 d . . .
H8B H 0.8591 0.2539 0.9956 0.058 Uiso 1 1 calc R . .
C7A C -0.3606(12) 0.3105(9) 0.3101(5) 0.0550(16) Uani 1 1 d . . .
H7A H -0.4246 0.1960 0.3350 0.066 Uiso 1 1 calc R . .
C8A C -0.1292(12) 0.3492(10) 0.2834(5) 0.0560(15) Uani 1 1 d . . .
H8A1 H -0.0623 0.4680 0.2676 0.067 Uiso 1 1 calc R . .
H8A2 H -0.1292 0.2789 0.2238 0.067 Uiso 1 1 calc R . .
C9B C 1.1836(15) 0.4127(13) 1.0333(5) 0.065(2) Uani 1 1 d . . .
H9B1 H 1.2244 0.3196 1.0464 0.097 Uiso 1 1 calc R . .
H9B2 H 1.1555 0.4620 1.0951 0.097 Uiso 1 1 calc R . .
H9B3 H 1.2987 0.4982 1.0009 0.097 Uiso 1 1 calc R . .
F1 F 0.9561(15) 0.7621(11) 1.1506(6) 0.122(3) Uani 1 1 d . . .
F2 F 0.6933(15) 0.9881(11) 1.1078(5) 0.113(3) Uani 1 1 d . . .
F3A F 0.904(3) 0.889(2) 1.0191(9) 0.127(6) Uani 0.661(7) 1 d P . .
F3B F 0.784(6) 0.795(5) 1.0211(18) 0.127(6) Uani 0.339(7) 1 d P . .
F6B F 0.880(3) 0.9590(17) 1.2362(8) 0.136(5) Uani 0.661(7) 1 d P . .
F4B F 1.054(2) 1.032(2) 1.1399(17) 0.169(7) Uani 0.661(7) 1 d P . .
F5A F 0.6625(19) 0.7168(12) 1.0705(10) 0.116(4) Uani 0.661(7) 1 d P . .
F6A F 0.585(5) 0.736(3) 1.1625(13) 0.136(5) Uani 0.339(7) 1 d P . .
F5B F 0.733(4) 0.792(2) 1.2285(17) 0.116(4) Uani 0.339(7) 1 d P . .
F4A F 1.005(5) 1.016(4) 1.083(4) 0.169(7) Uani 0.339(7) 1 d P . .
S4B S 0.4882(3) 0.2415(3) 0.68446(14) 0.0483(4) Uani 1 1 d . . .
S3B S 0.8185(3) 0.1010(2) 0.65998(13) 0.0491(4) Uani 1 1 d . . .
S3A S -0.1420(3) 0.6397(2) 0.59262(14) 0.0486(4) Uani 1 1 d . . .
S2B S 0.2351(3) 0.0202(3) 0.48513(16) 0.0601(6) Uani 1 1 d . . .
S4A S 0.1979(4) 0.5058(3) 0.57240(15) 0.0553(5) Uani 1 1 d . . .
S1B S 0.5721(4) -0.1133(3) 0.45710(16) 0.0606(6) Uani 1 1 d . . .
S5B S 1.0513(4) 0.2578(3) 0.84979(16) 0.0609(6) Uani 1 1 d . . .
S1A S 0.0996(4) 0.8644(3) 0.79299(15) 0.0553(5) Uani 1 1 d . . .
S6A S 0.0332(4) 0.3139(3) 0.37864(18) 0.0648(6) Uani 1 1 d . . .
S6B S 0.6530(4) 0.4242(3) 0.87917(18) 0.0665(6) Uani 1 1 d . . .
S5A S -0.3768(3) 0.4701(3) 0.40600(16) 0.0579(5) Uani 1 1 d . . .
S2A S 0.4334(3) 0.7246(3) 0.77397(16) 0.0610(6) Uani 1 1 d . . .
C4A C 0.0925(13) 0.6331(10) 0.6407(6) 0.0483(18) Uani 1 1 d . . .
C3B C 0.4762(15) 0.0169(11) 0.5292(6) 0.0519(19) Uani 1 1 d . . .
C1B C 0.3617(18) -0.1722(13) 0.3679(7) 0.070(3) Uani 1 1 d D . .
H1B H 0.3566 -0.2470 0.3134 0.083 Uiso 1 1 calc R . .
C5B C 0.8321(13) 0.2312(9) 0.7691(6) 0.0466(17) Uani 1 1 d . . .
C6B C 0.6806(13) 0.2907(10) 0.7800(5) 0.0473(18) Uani 1 1 d . . .
C2B C 0.2114(17) -0.1118(13) 0.3774(7) 0.075(3) Uani 1 1 d D . .
H2B H 0.1000 -0.1374 0.3301 0.090 Uiso 1 1 calc R . .
C5A C -0.1556(14) 0.5095(10) 0.4858(5) 0.0484(18) Uani 1 1 d . . .
C6A C 0.0020(13) 0.4456(10) 0.4752(6) 0.0496(18) Uani 1 1 d . . .
C3A C 0.1947(13) 0.7302(9) 0.7258(6) 0.0450(17) Uani 1 1 d . . .
C2A C 0.4523(16) 0.8640(13) 0.8734(7) 0.064(2) Uani 1 1 d . . .
H2A H 0.5684 0.8972 0.9189 0.077 Uiso 1 1 calc R . .
C1A C 0.2978(17) 0.9259(13) 0.8859(7) 0.061(2) Uani 1 1 d . . .
H1A H 0.2980 0.9975 0.9411 0.074 Uiso 1 1 calc R . .
C4B C 0.5796(12) 0.1079(9) 0.6133(5) 0.0420(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9A C7A 1.468(13) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
P1 F4A 1.51(3) . ?
P1 F6B 1.528(8) . ?
P1 F5A 1.534(10) . ?
P1 F5B 1.55(2) . ?
P1 F3B 1.55(3) . ?
P1 F1 1.541(6) . ?
P1 F3A 1.583(9) . ?
P1 F4B 1.591(12) . ?
P1 F2 1.617(7) . ?
P1 F6A 1.67(3) . ?
C7B C8B 1.495(9) . ?
C7B S6B 1.791(8) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.563(10) . ?
C8B S5B 1.825(7) . ?
C8B H8B 0.9800 . ?
C7A C8A 1.512(10) . ?
C7A S5A 1.848(7) . ?
C7A H7A 0.9800 . ?
C8A S6A 1.794(7) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
F3A F3B 0.89(4) . ?
F3A F4A 1.29(4) . ?
F3B F5A 1.09(2) . ?
F6B F5B 1.38(2) . ?
F6B F4B 1.73(3) . ?
F4B F4A 0.82(4) . ?
F5A F6A 1.37(3) . ?
F6A F5B 1.25(2) . ?
S4B C6B 1.731(8) . ?
S4B C4B 1.733(8) . ?
S3B C4B 1.749(8) . ?
S3B C5B 1.760(9) . ?
S3A C4A 1.728(8) . ?
S3A C5A 1.736(8) . ?
S2B C3B 1.738(9) . ?
S2B C2B 1.742(11) . ?
S4A C4A 1.734(9) . ?
S4A C6A 1.755(9) . ?
S1B C3B 1.736(9) . ?
S1B C1B 1.746(10) . ?
S5B C5B 1.760(8) . ?
S1A C1A 1.723(10) . ?
S1A C3A 1.726(8) . ?
S6A C6A 1.729(9) . ?
S6B C6B 1.754(8) . ?
S5A C5A 1.741(9) . ?
S2A C2A 1.700(11) . ?
S2A C3A 1.751(8) . ?
C4A C3A 1.374(10) . ?
C3B C4B 1.350(11) . ?
C1B C2B 1.307(13) . ?
C1B H1B 0.9300 . ?
C5B C6B 1.311(11) . ?
C2B H2B 0.9300 . ?
C5A C6A 1.374(11) . ?
C2A C1A 1.346(14) . ?
C2A H2A 0.9300 . ?
C1A H1A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
F4A P1 F6B 95.1(18) . . ?
F4A P1 F5A 123.0(17) . . ?
F6B P1 F5A 141.7(8) . . ?
F4A P1 F5B 147.0(17) . . ?
F6B P1 F5B 53.1(8) . . ?
F5A P1 F5B 89.6(8) . . ?
F4A P1 F3B 81.7(19) . . ?
F6B P1 F3B 176.7(16) . . ?
F5A P1 F3B 41.5(11) . . ?
F5B P1 F3B 130.2(15) . . ?
F4A P1 F1 97.7(16) . . ?
F6B P1 F1 91.5(5) . . ?
F5A P1 F1 87.9(5) . . ?
F5B P1 F1 77.1(9) . . ?
F3B P1 F1 89.6(12) . . ?
F4A P1 F3A 49.1(17) . . ?
F6B P1 F3A 144.0(9) . . ?
F5A P1 F3A 74.3(7) . . ?
F5B P1 F3A 160.3(9) . . ?
F3B P1 F3A 32.8(12) . . ?
F1 P1 F3A 90.7(6) . . ?
F4A P1 F4B 30.4(14) . . ?
F6B P1 F4B 67.3(11) . . ?
F5A P1 F4B 150.6(10) . . ?
F5B P1 F4B 116.8(10) . . ?
F3B P1 F4B 109.7(13) . . ?
F1 P1 F4B 86.2(8) . . ?
F3A P1 F4B 77.1(10) . . ?
F4A P1 F2 82.0(15) . . ?
F6B P1 F2 89.4(5) . . ?
F5A P1 F2 91.6(6) . . ?
F5B P1 F2 103.6(10) . . ?
F3B P1 F2 89.6(12) . . ?
F1 P1 F2 179.1(5) . . ?
F3A P1 F2 88.4(6) . . ?
F4B P1 F2 94.0(7) . . ?
F4A P1 F6A 162.4(12) . . ?
F6B P1 F6A 92.0(9) . . ?
F5A P1 F6A 50.3(7) . . ?
F5B P1 F6A 45.6(9) . . ?
F3B P1 F6A 90.9(14) . . ?
F1 P1 F6A 98.2(7) . . ?
F3A P1 F6A 123.1(9) . . ?
F4B P1 F6A 159.0(10) . . ?
F2 P1 F6A 82.0(7) . . ?
C8B C7B S6B 115.3(5) . . ?
C8B C7B H7B1 108.5 . . ?
S6B C7B H7B1 108.5 . . ?
C8B C7B H7B2 108.5 . . ?
S6B C7B H7B2 108.5 . . ?
H7B1 C7B H7B2 107.5 . . ?
C7B C8B C9B 110.3(6) . . ?
C7B C8B S5B 111.3(5) . . ?
C9B C8B S5B 105.1(5) . . ?
C7B C8B H8B 110.0 . . ?
C9B C8B H8B 110.0 . . ?
S5B C8B H8B 110.0 . . ?
C9A C7A C8A 110.9(8) . . ?
C9A C7A S5A 106.4(6) . . ?
C8A C7A S5A 111.1(4) . . ?
C9A C7A H7A 109.5 . . ?
C8A C7A H7A 109.5 . . ?
S5A C7A H7A 109.5 . . ?
C7A C8A S6A 115.1(5) . . ?
C7A C8A H8A1 108.5 . . ?
S6A C8A H8A1 108.5 . . ?
C7A C8A H8A2 108.5 . . ?
S6A C8A H8A2 108.5 . . ?
H8A1 C8A H8A2 107.5 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
F3B F3A F4A 134(3) . . ?
F3B F3A P1 71.6(19) . . ?
F4A F3A P1 62.6(18) . . ?
F3A F3B F5A 144(4) . . ?
F3A F3B P1 76(3) . . ?
F5A F3B P1 68.4(13) . . ?
F5B F6B P1 64.2(11) . . ?
F5B F6B F4B 118.5(14) . . ?
P1 F6B F4B 58.1(8) . . ?
F4A F4B P1 69(2) . . ?
F4A F4B F6B 119(3) . . ?
P1 F4B F6B 54.6(6) . . ?
F3B F5A F6A 138(2) . . ?
F3B F5A P1 70(2) . . ?
F6A F5A P1 70.1(12) . . ?
F5B F6A F5A 112(2) . . ?
F5B F6A P1 61.9(17) . . ?
F5A F6A P1 59.6(12) . . ?
F6A F5B F6B 122(2) . . ?
F6A F5B P1 72.5(18) . . ?
F6B F5B P1 62.7(10) . . ?
F4B F4A F3A 139(4) . . ?
F4B F4A P1 80(3) . . ?
F3A F4A P1 68.3(12) . . ?
C6B S4B C4B 95.9(4) . . ?
C4B S3B C5B 94.8(4) . . ?
C4A S3A C5A 95.2(4) . . ?
C3B S2B C2B 96.1(5) . . ?
C4A S4A C6A 95.2(4) . . ?
C3B S1B C1B 93.7(5) . . ?
C5B S5B C8B 101.1(4) . . ?
C1A S1A C3A 95.4(4) . . ?
C6A S6A C8A 99.6(4) . . ?
C6B S6B C7B 101.3(4) . . ?
C5A S5A C7A 103.8(4) . . ?
C2A S2A C3A 94.1(4) . . ?
C3A C4A S3A 121.6(6) . . ?
C3A C4A S4A 122.1(6) . . ?
S3A C4A S4A 116.2(5) . . ?
C4B C3B S2B 122.4(6) . . ?
C4B C3B S1B 122.8(6) . . ?
S2B C3B S1B 114.8(5) . . ?
C2B C1B S1B 120.3(8) . . ?
C2B C1B H1B 119.9 . . ?
S1B C1B H1B 119.9 . . ?
C6B C5B S5B 129.6(6) . . ?
C6B C5B S3B 117.2(6) . . ?
S5B C5B S3B 113.2(5) . . ?
C5B C6B S4B 117.7(6) . . ?
C5B C6B S6B 127.6(6) . . ?
S4B C6B S6B 114.6(4) . . ?
C1B C2B S2B 115.1(8) . . ?
C1B C2B H2B 122.5 . . ?
S2B C2B H2B 122.5 . . ?
C6A C5A S3A 117.4(7) . . ?
C6A C5A S5A 127.7(7) . . ?
S3A C5A S5A 114.8(5) . . ?
C5A C6A S6A 128.6(7) . . ?
C5A C6A S4A 115.8(7) . . ?
S6A C6A S4A 115.6(5) . . ?
C4A C3A S1A 123.4(6) . . ?
C4A C3A S2A 121.5(6) . . ?
S1A C3A S2A 115.1(4) . . ?
C1A C2A S2A 119.4(7) . . ?
C1A C2A H2A 120.3 . . ?
S2A C2A H2A 120.3 . . ?
C2A C1A S1A 115.9(8) . . ?
C2A C1A H1A 122.1 . . ?
S1A C1A H1A 122.1 . . ?
C3B C4B S4B 123.2(6) . . ?
C3B C4B S3B 122.7(6) . . ?
S4B C4B S3B 114.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.356
_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_(R-2)PF6
_database_code_depnum_ccdc_archive 'CCDC 1937686'
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 F3 P0.50 S6'
_chemical_formula_weight         395.03
_chemical_absolute_configuration Syn
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.6481(3)
_cell_length_b                   8.7844(5)
_cell_length_c                   13.9788(5)
_cell_angle_alpha                103.905(4)
_cell_angle_beta                 93.412(4)
_cell_angle_gamma                109.901(5)
_cell_volume                     736.12(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    5061
_cell_measurement_theta_min      3.2240
_cell_measurement_theta_max      73.2500

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             401
_exptl_absorpt_coefficient_mu    9.281
_exptl_absorpt_correction_T_min  0.68916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10234
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         73.36
_reflns_number_total             5296
_reflns_number_gt                4884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.0000P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     352
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.35402(19) 1.08715(18) -0.80609(10) 0.0291(3) Uani 1 1 d . . .
F3 F 1.1267(5) 1.1060(4) -0.7883(2) 0.0369(7) Uani 1 1 d . . .
F6 F 1.5814(5) 1.0700(5) -0.8241(2) 0.0387(7) Uani 1 1 d . . .
F2 F 1.2851(7) 1.0439(7) -0.9228(3) 0.0628(12) Uani 1 1 d . . .
F4 F 1.4563(6) 1.2807(5) -0.8007(4) 0.0641(11) Uani 1 1 d . . .
F5 F 1.4223(7) 1.1300(7) -0.6901(3) 0.0608(12) Uani 1 1 d . . .
F1 F 1.2553(7) 0.8937(5) -0.8109(5) 0.0705(13) Uani 1 1 d . . .
C9B C 1.0082(9) 1.4933(7) -0.6759(4) 0.0357(11) Uani 1 1 d . . .
H9B1 H 0.9198 1.3760 -0.7077 0.043 Uiso 1 1 calc R . .
H9B2 H 0.9138 1.5573 -0.6695 0.043 Uiso 1 1 calc R . .
C10B C 1.1744(11) 1.5563(8) -0.7415(4) 0.0441(13) Uani 1 1 d . . .
H10A H 1.1012 1.5443 -0.8057 0.066 Uiso 1 1 calc R . .
H10B H 1.2661 1.4916 -0.7493 0.066 Uiso 1 1 calc R . .
H10C H 1.2608 1.6729 -0.7108 0.066 Uiso 1 1 calc R . .
C7A C 0.2995(8) 0.6896(7) 0.9249(4) 0.0332(11) Uani 1 1 d . . .
H7A1 H 0.2076 0.6933 0.9761 0.040 Uiso 1 1 calc R . .
H7A2 H 0.2514 0.5738 0.8841 0.040 Uiso 1 1 calc R . .
C10A C 0.7523(9) 0.6790(9) 1.1077(4) 0.0420(13) Uani 1 1 d . . .
H10D H 0.7392 0.6094 1.1523 0.063 Uiso 1 1 calc R . .
H10E H 0.8078 0.7954 1.1455 0.063 Uiso 1 1 calc R . .
H10F H 0.8497 0.6590 1.0625 0.063 Uiso 1 1 calc R . .
S3A S 0.82243(17) 0.80652(15) 0.70529(8) 0.0274(2) Uani 1 1 d . . .
S4B S 0.79157(17) 1.34094(16) -0.32408(8) 0.0281(3) Uani 1 1 d . . .
S4A S 0.44046(18) 0.89365(16) 0.67042(9) 0.0294(3) Uani 1 1 d . . .
S3B S 1.19523(17) 1.27887(16) -0.29307(8) 0.0292(3) Uani 1 1 d . . .
S2B S 0.67372(19) 1.26278(16) -0.11557(9) 0.0312(3) Uani 1 1 d . . .
S2A S 0.59217(18) 0.97897(16) 0.46702(8) 0.0301(3) Uani 1 1 d . . .
S1A S 0.97688(18) 0.89690(16) 0.50442(9) 0.0305(3) Uani 1 1 d . . .
S5A S 0.70986(19) 0.70166(16) 0.88664(9) 0.0307(3) Uani 1 1 d . . .
S6B S 0.8900(2) 1.46386(19) -0.50031(10) 0.0350(3) Uani 1 1 d . . .
S1B S 1.06653(18) 1.18501(15) -0.08963(9) 0.0303(3) Uani 1 1 d . . .
S5B S 1.3803(2) 1.4109(2) -0.45581(11) 0.0386(3) Uani 1 1 d . . .
S6A S 0.25987(19) 0.81832(19) 0.84725(10) 0.0343(3) Uani 1 1 d . . .
C6A C 0.6390(7) 0.7775(6) 0.7905(3) 0.0222(9) Uani 1 1 d . . .
C4B C 0.9563(7) 1.2830(6) -0.2495(4) 0.0246(9) Uani 1 1 d . . .
C3B C 0.9059(7) 1.2483(6) -0.1620(4) 0.0258(10) Uani 1 1 d . . .
C3A C 0.7390(7) 0.9111(6) 0.5436(3) 0.0250(10) Uani 1 1 d . . .
C8A C 0.5275(8) 0.7394(7) 0.9747(3) 0.0284(10) Uani 1 1 d . . .
H8A H 0.5824 0.8592 1.0113 0.034 Uiso 1 1 calc R . .
C2B C 0.7344(10) 1.2169(8) -0.0058(4) 0.0371(12) Uani 1 1 d . . .
H2B H 0.6464 1.2177 0.0435 0.044 Uiso 1 1 calc R . .
C8B C 1.1167(8) 1.5099(7) -0.5700(4) 0.0306(10) Uani 1 1 d . . .
H8B H 1.2163 1.6264 -0.5403 0.037 Uiso 1 1 calc R . .
C5A C 0.4642(8) 0.8199(7) 0.7750(4) 0.0280(10) Uani 1 1 d . . .
C6B C 0.9795(8) 1.3934(7) -0.4054(4) 0.0284(10) Uani 1 1 d . . .
C4A C 0.6746(8) 0.8753(7) 0.6305(3) 0.0270(10) Uani 1 1 d . . .
C5B C 1.1651(8) 1.3694(7) -0.3882(4) 0.0296(10) Uani 1 1 d . . .
C2A C 0.9356(9) 0.9470(8) 0.3955(4) 0.0350(12) Uani 1 1 d . . .
H2A H 1.0331 0.9485 0.3503 0.042 Uiso 1 1 calc R . .
C7B C 1.2392(8) 1.3940(7) -0.5745(4) 0.0350(11) Uani 1 1 d . . .
H7B1 H 1.3437 1.4171 -0.6197 0.042 Uiso 1 1 calc R . .
H7B2 H 1.1386 1.2788 -0.6022 0.042 Uiso 1 1 calc R . .
C1B C 0.9098(9) 1.1810(8) 0.0050(4) 0.0355(11) Uani 1 1 d . . .
H1B H 0.9485 1.1541 0.0621 0.043 Uiso 1 1 calc R . .
C9A C 0.5278(8) 0.6357(7) 1.0480(4) 0.0338(11) Uani 1 1 d . . .
H9A1 H 0.4723 0.5173 1.0113 0.041 Uiso 1 1 calc R . .
H9A2 H 0.4297 0.6526 1.0945 0.041 Uiso 1 1 calc R . .
C1A C 0.7620(9) 0.9834(8) 0.3769(4) 0.0347(12) Uani 1 1 d . . .
H1A H 0.7324 1.0101 0.3185 0.042 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5 1.574(4) . ?
P1 F1 1.582(4) . ?
P1 F4 1.582(4) . ?
P1 F2 1.585(4) . ?
P1 F6 1.598(3) . ?
P1 F3 1.603(3) . ?
C9B C10B 1.522(8) . ?
C9B C8B 1.558(7) . ?
C7A C8A 1.500(7) . ?
C7A S6A 1.813(6) . ?
C10A C9A 1.544(7) . ?
S3A C4A 1.735(5) . ?
S3A C6A 1.755(5) . ?
S4B C4B 1.745(5) . ?
S4B C6B 1.759(5) . ?
S4A C4A 1.730(5) . ?
S4A C5A 1.754(5) . ?
S3B C5B 1.740(6) . ?
S3B C4B 1.744(5) . ?
S2B C2B 1.736(6) . ?
S2B C3B 1.742(5) . ?
S2A C1A 1.739(5) . ?
S2A C3A 1.741(5) . ?
S1A C2A 1.715(5) . ?
S1A C3A 1.738(5) . ?
S5A C6A 1.744(5) . ?
S5A C8A 1.830(5) . ?
S6B C6B 1.746(6) . ?
S6B C8B 1.826(5) . ?
S1B C1B 1.732(6) . ?
S1B C3B 1.737(5) . ?
S5B C5B 1.744(5) . ?
S5B C7B 1.804(6) . ?
S6A C5A 1.739(5) . ?
C6A C5A 1.356(7) . ?
C4B C3B 1.363(7) . ?
C3A C4A 1.383(6) . ?
C8A C9A 1.526(7) . ?
C2B C1B 1.318(9) . ?
C8B C7B 1.498(8) . ?
C6B C5B 1.338(8) . ?
C2A C1A 1.325(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 P1 F1 89.2(3) . . ?
F5 P1 F4 90.4(3) . . ?
F1 P1 F4 179.1(3) . . ?
F5 P1 F2 179.9(4) . . ?
F1 P1 F2 90.7(3) . . ?
F4 P1 F2 89.7(3) . . ?
F5 P1 F6 90.15(18) . . ?
F1 P1 F6 89.7(2) . . ?
F4 P1 F6 89.5(2) . . ?
F2 P1 F6 89.86(19) . . ?
F5 P1 F3 90.03(18) . . ?
F1 P1 F3 90.8(2) . . ?
F4 P1 F3 90.0(2) . . ?
F2 P1 F3 89.96(18) . . ?
F6 P1 F3 179.5(2) . . ?
C10B C9B C8B 112.1(4) . . ?
C8A C7A S6A 115.5(4) . . ?
C4A S3A C6A 95.3(2) . . ?
C4B S4B C6B 94.9(2) . . ?
C4A S4A C5A 95.2(2) . . ?
C5B S3B C4B 94.8(2) . . ?
C2B S2B C3B 94.4(3) . . ?
C1A S2A C3A 94.6(2) . . ?
C2A S1A C3A 94.7(2) . . ?
C6A S5A C8A 102.4(2) . . ?
C6B S6B C8B 103.9(2) . . ?
C1B S1B C3B 94.3(2) . . ?
C5B S5B C7B 100.2(3) . . ?
C5A S6A C7A 100.7(2) . . ?
C5A C6A S5A 128.3(4) . . ?
C5A C6A S3A 116.6(4) . . ?
S5A C6A S3A 115.1(3) . . ?
C3B C4B S3B 122.2(4) . . ?
C3B C4B S4B 122.7(4) . . ?
S3B C4B S4B 115.0(3) . . ?
C4B C3B S1B 122.6(4) . . ?
C4B C3B S2B 122.1(4) . . ?
S1B C3B S2B 115.3(3) . . ?
C4A C3A S1A 122.3(4) . . ?
C4A C3A S2A 122.7(4) . . ?
S1A C3A S2A 115.0(3) . . ?
C7A C8A C9A 108.8(4) . . ?
C7A C8A S5A 113.0(3) . . ?
C9A C8A S5A 107.5(4) . . ?
C1B C2B S2B 117.4(4) . . ?
C7B C8B C9B 111.4(5) . . ?
C7B C8B S6B 113.9(4) . . ?
C9B C8B S6B 103.6(3) . . ?
C6A C5A S6A 128.9(4) . . ?
C6A C5A S4A 117.0(4) . . ?
S6A C5A S4A 114.1(3) . . ?
C5B C6B S6B 129.4(4) . . ?
C5B C6B S4B 116.5(4) . . ?
S6B C6B S4B 114.1(3) . . ?
C3A C4A S4A 122.1(4) . . ?
C3A C4A S3A 121.9(4) . . ?
S4A C4A S3A 115.9(3) . . ?
C6B C5B S3B 118.0(4) . . ?
C6B C5B S5B 126.6(4) . . ?
S3B C5B S5B 115.3(3) . . ?
C1A C2A S1A 118.7(4) . . ?
C8B C7B S5B 114.6(4) . . ?
C2B C1B S1B 118.3(4) . . ?
C8A C9A C10A 114.4(4) . . ?
C2A C1A S2A 116.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_(R-2)
_database_code_depnum_ccdc_archive 'CCDC 1938735'
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 S6'
_chemical_formula_weight         322.54
_chemical_absolute_configuration Syn

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'
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_name_H-M_alt        'P 21 21 21'

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

_cell_length_a                   8.2254(2)
_cell_length_b                   12.4077(2)
_cell_length_c                   13.2789(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1355.22(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153.26(10)
_cell_measurement_reflns_used    2587
_cell_measurement_theta_min      6.3200
_cell_measurement_theta_max      72.9390

_exptl_crystal_description       needles
_exptl_crystal_colour            orange
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    9.069
_exptl_absorpt_correction_T_min  0.66656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153.26(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3291
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.88
_diffrn_reflns_theta_max         73.57
_reflns_number_total             2299
_reflns_number_gt                2236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_number_reflns         2299
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.15904(8) -0.26408(5) -0.65874(4) 0.03629(14) Uani 1 1 d . . .
S3 S -0.08809(7) -0.38392(4) -0.44110(4) 0.03210(12) Uani 1 1 d . . .
S5 S 0.09413(8) -0.45987(4) -0.26213(4) 0.03807(13) Uani 1 1 d . . .
S4 S -0.07832(8) -0.59168(4) -0.54614(4) 0.03421(13) Uani 1 1 d . . .
S2 S -0.13689(7) -0.47670(5) -0.75887(4) 0.03730(14) Uani 1 1 d . . .
S6 S 0.11203(9) -0.70555(5) -0.39258(6) 0.04843(17) Uani 1 1 d . . .
C4 C -0.1014(2) -0.45142(17) -0.55697(16) 0.0293(4) Uani 1 1 d . . .
C3 C -0.1278(2) -0.40353(18) -0.64546(16) 0.0291(4) Uani 1 1 d . . .
C6 C 0.0246(3) -0.58404(17) -0.42992(18) 0.0310(4) Uani 1 1 d . . .
C7 C 0.0990(3) -0.59455(17) -0.20671(18) 0.0329(4) Uani 1 1 d . . .
H7 H -0.0121 -0.6222 -0.2007 0.040 Uiso 1 1 calc R . .
C5 C 0.0193(3) -0.48943(17) -0.38189(18) 0.0306(4) Uani 1 1 d . . .
C2 C -0.1458(3) -0.3618(3) -0.83448(18) 0.0442(6) Uani 1 1 d . . .
H2 H -0.1438 -0.3673 -0.9043 0.053 Uiso 1 1 calc R . .
C9 C 0.1733(3) -0.5823(2) -0.10173(19) 0.0379(5) Uani 1 1 d . . .
H9A H 0.1922 -0.6535 -0.0739 0.045 Uiso 1 1 calc R . .
H9B H 0.2780 -0.5470 -0.1081 0.045 Uiso 1 1 calc R . .
C8 C 0.1992(3) -0.6710(2) -0.2711(2) 0.0388(5) Uani 1 1 d . . .
H8A H 0.2161 -0.7371 -0.2334 0.047 Uiso 1 1 calc R . .
H8B H 0.3050 -0.6387 -0.2823 0.047 Uiso 1 1 calc R . .
C10 C 0.0694(3) -0.5184(3) -0.0280(2) 0.0486(6) Uani 1 1 d . . .
H10A H 0.1241 -0.5141 0.0358 0.073 Uiso 1 1 calc R . .
H10B H -0.0335 -0.5537 -0.0194 0.073 Uiso 1 1 calc R . .
H10C H 0.0521 -0.4470 -0.0538 0.073 Uiso 1 1 calc R . .
C1 C -0.1554(3) -0.2674(2) -0.79020(19) 0.0416(6) Uani 1 1 d . . .
H1 H -0.1602 -0.2042 -0.8277 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.746(3) . ?
S1 C3 1.758(2) . ?
S3 C4 1.755(2) . ?
S3 C5 1.764(2) . ?
S5 C5 1.744(2) . ?
S5 C7 1.826(2) . ?
S4 C4 1.757(2) . ?
S4 C6 1.763(2) . ?
S2 C2 1.745(3) . ?
S2 C3 1.760(2) . ?
S6 C6 1.742(2) . ?
S6 C8 1.817(3) . ?
C4 C3 1.334(3) . ?
C6 C5 1.337(3) . ?
C7 C8 1.520(3) . ?
C7 C9 1.529(3) . ?
C7 H7 0.9800 . ?
C2 C1 1.313(4) . ?
C2 H2 0.9300 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 94.27(12) . . ?
C4 S3 C5 93.89(11) . . ?
C5 S5 C7 100.53(10) . . ?
C4 S4 C6 94.03(10) . . ?
C2 S2 C3 94.17(12) . . ?
C6 S6 C8 102.21(11) . . ?
C3 C4 S3 124.72(17) . . ?
C3 C4 S4 122.06(17) . . ?
S3 C4 S4 113.22(12) . . ?
C4 C3 S1 123.39(17) . . ?
C4 C3 S2 122.05(17) . . ?
S1 C3 S2 114.55(12) . . ?
C5 C6 S6 129.60(19) . . ?
C5 C6 S4 116.71(17) . . ?
S6 C6 S4 113.62(12) . . ?
C8 C7 C9 111.0(2) . . ?
C8 C7 S5 110.88(17) . . ?
C9 C7 S5 106.54(15) . . ?
C8 C7 H7 109.5 . . ?
C9 C7 H7 109.5 . . ?
S5 C7 H7 109.5 . . ?
C6 C5 S5 127.47(18) . . ?
C6 C5 S3 117.07(18) . . ?
S5 C5 S3 115.28(12) . . ?
C1 C2 S2 118.26(19) . . ?
C1 C2 H2 120.9 . . ?
S2 C2 H2 120.9 . . ?
C10 C9 C7 114.5(2) . . ?
C10 C9 H9A 108.6 . . ?
C7 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C7 C8 S6 115.65(16) . . ?
C7 C8 H8A 108.4 . . ?
S6 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
S6 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 S1 118.0(2) . . ?
C2 C1 H1 121.0 . . ?
S1 C1 H1 121.0 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_(rac-2)PF6
_database_code_depnum_ccdc_archive 'CCDC 1938737'
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 F6 O P S6'
_chemical_formula_weight         539.61

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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1196(4)
_cell_length_b                   10.5643(5)
_cell_length_c                   13.0740(7)
_cell_angle_alpha                98.689(4)
_cell_angle_beta                 99.065(4)
_cell_angle_gamma                101.231(4)
_cell_volume                     1066.95(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    294.54(10)
_cell_measurement_reflns_used    3097
_cell_measurement_theta_min      4.3030
_cell_measurement_theta_max      73.4850

_exptl_crystal_description       needles
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             550
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_T_min  0.62828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294.54(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7238
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         73.79
_reflns_number_total             4154
_reflns_number_gt                3381
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1047P)²+0.9974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4154
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S4 S 0.25841(13) 0.42065(10) 0.91733(8) 0.0541(3) Uani 1 1 d . . .
S3 S 0.03267(13) 0.26054(9) 1.02281(8) 0.0527(3) Uani 1 1 d . . .
S2 S 0.31725(13) 0.66577(10) 1.10572(9) 0.0572(3) Uani 1 1 d . . .
S1 S 0.10064(16) 0.50745(11) 1.21711(9) 0.0622(3) Uani 1 1 d . . .
S5 S -0.05731(15) 0.02599(11) 0.85624(10) 0.0626(3) Uani 1 1 d . . .
S6 S 0.22412(17) 0.21628(12) 0.73111(10) 0.0673(3) Uani 1 1 d . . .
P1 P 0.5000 1.0000 1.0000 0.0634(4) Uani 1 2 d S . .
P2 P 0.5000 0.0000 0.5000 0.0701(5) Uani 1 2 d S . .
C4 C 0.1626(5) 0.4102(4) 1.0247(3) 0.0470(8) Uani 1 1 d . . .
C6 C 0.1675(5) 0.2604(4) 0.8520(3) 0.0505(9) Uani 1 1 d . . .
C5 C 0.0597(5) 0.1864(4) 0.9005(3) 0.0500(9) Uani 1 1 d . . .
C3 C 0.1907(5) 0.5153(4) 1.1068(3) 0.0471(8) Uani 1 1 d . . .
C1 C 0.1964(7) 0.6673(5) 1.2786(4) 0.0706(13) Uani 1 1 d . . .
H1 H 0.1782 0.7016 1.3447 0.085 Uiso 1 1 calc R . .
C2 C 0.2970(6) 0.7392(5) 1.2281(4) 0.0659(12) Uani 1 1 d . . .
H2 H 0.3538 0.8254 1.2576 0.079 Uiso 1 1 calc R . .
F6 F 0.3123(5) -0.0889(5) 0.4825(4) 0.1194(15) Uani 1 1 d . . .
F2 F 0.6772(4) 1.0984(4) 1.0529(3) 0.0980(11) Uani 1 1 d . . .
C7 C -0.0017(8) -0.0163(6) 0.7273(5) 0.0856(17) Uani 1 1 d . . .
H7 H -0.0756 0.0206 0.6788 0.103 Uiso 1 1 calc R . .
F4 F 0.5374(6) -0.0233(4) 0.6169(3) 0.1121(13) Uani 1 1 d . . .
F1 F 0.4764(5) 0.9679(5) 1.1116(3) 0.1069(13) Uani 1 1 d . . .
F3 F 0.5959(5) 0.8833(4) 0.9846(4) 0.1128(13) Uani 1 1 d . . .
F5 F 0.4328(6) 0.1260(4) 0.5403(4) 0.1172(14) Uani 1 1 d . . .
C9 C -0.0614(9) -0.1625(5) 0.6944(5) 0.0843(16) Uani 1 1 d . . .
H9A H 0.0068 -0.2031 0.7419 0.101 Uiso 1 1 calc R . .
H9B H -0.1790 -0.1869 0.7035 0.101 Uiso 1 1 calc R . .
C8 C 0.1691(9) 0.0409(6) 0.7194(5) 0.0927(18) Uani 1 1 d . . .
H8A H 0.1893 0.0015 0.6518 0.111 Uiso 1 1 calc R . .
H8B H 0.2468 0.0170 0.7737 0.111 Uiso 1 1 calc R . .
C10 C -0.0534(11) -0.2192(7) 0.5839(6) 0.115(3) Uani 1 1 d . . .
H10A H -0.0920 -0.3130 0.5717 0.172 Uiso 1 1 calc R . .
H10B H 0.0624 -0.1970 0.5735 0.172 Uiso 1 1 calc R . .
H10C H -0.1255 -0.1839 0.5354 0.172 Uiso 1 1 calc R . .
O1 O 0.4487(16) 0.5187(7) 0.7468(6) 0.212(5) Uani 1 1 d . . .
C12 C 0.4743(18) 0.6554(10) 0.7794(10) 0.158(4) Uani 1 1 d . . .
H12A H 0.4645 0.6768 0.8527 0.189 Uiso 1 1 calc R . .
H12B H 0.5866 0.6998 0.7714 0.189 Uiso 1 1 calc R . .
C11 C 0.432(2) 0.5105(13) 0.6383(7) 0.176(5) Uani 1 1 d . . .
H11A H 0.5425 0.5378 0.6198 0.211 Uiso 1 1 calc R . .
H11B H 0.3812 0.4209 0.6020 0.211 Uiso 1 1 calc R . .
C14 C 0.357(3) 0.6895(14) 0.7194(12) 0.252(10) Uani 1 1 d . . .
H14A H 0.3928 0.7794 0.7100 0.302 Uiso 1 1 calc R . .
H14B H 0.2520 0.6804 0.7472 0.302 Uiso 1 1 calc R . .
C13 C 0.333(3) 0.5881(17) 0.6118(12) 0.300(14) Uani 1 1 d . . .
H13A H 0.2144 0.5404 0.5883 0.360 Uiso 1 1 calc R . .
H13B H 0.3690 0.6323 0.5566 0.360 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 C4 1.717(4) . ?
S4 C6 1.737(4) . ?
S3 C4 1.716(4) . ?
S3 C5 1.737(4) . ?
S2 C2 1.716(5) . ?
S2 C3 1.720(4) . ?
S1 C3 1.722(4) . ?
S1 C1 1.727(5) . ?
S5 C5 1.736(4) . ?
S5 C7 1.827(6) . ?
S6 C6 1.737(4) . ?
S6 C8 1.796(7) . ?
P1 F1 1.579(4) . ?
P1 F1 1.579(4) 2_677 ?
P1 F3 1.586(4) . ?
P1 F3 1.586(4) 2_677 ?
P1 F2 1.586(3) . ?
P1 F2 1.586(3) 2_677 ?
P2 F4 1.576(4) . ?
P2 F4 1.576(4) 2_656 ?
P2 F5 1.584(4) 2_656 ?
P2 F5 1.584(4) . ?
P2 F6 1.589(4) 2_656 ?
P2 F6 1.589(4) . ?
C4 C3 1.378(6) . ?
C6 C5 1.356(6) . ?
C1 C2 1.327(8) . ?
C7 C8 1.427(8) . ?
C7 C9 1.499(7) . ?
C9 C10 1.494(9) . ?
O1 C11 1.392(11) . ?
O1 C12 1.407(11) . ?
C12 C14 1.281(15) . ?
C11 C13 1.301(16) . ?
C14 C13 1.594(18) . ?

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
C4 S4 C6 95.92(19) . . ?
C4 S3 C5 95.8(2) . . ?
C2 S2 C3 95.7(2) . . ?
C3 S1 C1 95.1(2) . . ?
C5 S5 C7 102.5(2) . . ?
C6 S6 C8 98.7(3) . . ?
F1 P1 F1 180.000(2) . 2_677 ?
F1 P1 F3 88.7(3) . . ?
F1 P1 F3 91.3(3) 2_677 . ?
F1 P1 F3 91.3(3) . 2_677 ?
F1 P1 F3 88.7(3) 2_677 2_677 ?
F3 P1 F3 180.000(4) . 2_677 ?
F1 P1 F2 89.7(2) . . ?
F1 P1 F2 90.3(2) 2_677 . ?
F3 P1 F2 89.8(2) . . ?
F3 P1 F2 90.2(2) 2_677 . ?
F1 P1 F2 90.3(2) . 2_677 ?
F1 P1 F2 89.7(2) 2_677 2_677 ?
F3 P1 F2 90.2(2) . 2_677 ?
F3 P1 F2 89.8(2) 2_677 2_677 ?
F2 P1 F2 180.000(1) . 2_677 ?
F4 P2 F4 180.00(7) . 2_656 ?
F4 P2 F5 90.6(2) . 2_656 ?
F4 P2 F5 89.4(2) 2_656 2_656 ?
F4 P2 F5 89.4(2) . . ?
F4 P2 F5 90.6(2) 2_656 . ?
F5 P2 F5 180.000(1) 2_656 . ?
F4 P2 F6 89.7(2) . 2_656 ?
F4 P2 F6 90.3(2) 2_656 2_656 ?
F5 P2 F6 90.4(3) 2_656 2_656 ?
F5 P2 F6 89.6(3) . 2_656 ?
F4 P2 F6 90.3(2) . . ?
F4 P2 F6 89.7(2) 2_656 . ?
F5 P2 F6 89.6(3) 2_656 . ?
F5 P2 F6 90.4(3) . . ?
F6 P2 F6 180.000(1) 2_656 . ?
C3 C4 S3 122.9(3) . . ?
C3 C4 S4 121.7(3) . . ?
S3 C4 S4 115.4(2) . . ?
C5 C6 S6 128.2(3) . . ?
C5 C6 S4 116.3(3) . . ?
S6 C6 S4 115.5(2) . . ?
C6 C5 S5 128.5(3) . . ?
C6 C5 S3 116.5(3) . . ?
S5 C5 S3 115.0(2) . . ?
C4 C3 S2 122.2(3) . . ?
C4 C3 S1 123.0(3) . . ?
S2 C3 S1 114.8(2) . . ?
C2 C1 S1 117.4(4) . . ?
C1 C2 S2 116.9(4) . . ?
C8 C7 C9 117.4(6) . . ?
C8 C7 S5 115.5(4) . . ?
C9 C7 S5 106.3(4) . . ?
C10 C9 C7 116.4(6) . . ?
C7 C8 S6 116.9(5) . . ?
C11 O1 C12 100.2(9) . . ?
C14 C12 O1 105.4(11) . . ?
C13 C11 O1 106.8(12) . . ?
C12 C14 C13 102.2(11) . . ?
C11 C13 C14 102.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_(rac-1)PF6
_database_code_depnum_ccdc_archive 'CCDC 1938736'
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 F6 P S12'
_chemical_formula_weight         762.00

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'
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      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                   6.7028(4)
_cell_length_b                   8.3786(6)
_cell_length_c                   13.3275(15)
_cell_angle_alpha                93.076(7)
_cell_angle_beta                 90.018(8)
_cell_angle_gamma                113.210(6)
_cell_volume                     686.72(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    2445
_cell_measurement_theta_min      3.2810
_cell_measurement_theta_max      73.3110

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             385
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.922
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            4132
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         73.480
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4132
_reflns_number_gt                3506
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4132
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2566(8) -0.7634(6) -0.0141(4) 0.0295(10) Uani 1 1 d . . . . .
C2 C -0.3582(9) -0.8576(7) -0.1002(4) 0.0330(11) Uani 1 1 d . . . . .
C3 C -0.1611(8) -0.5779(6) 0.1520(4) 0.0293(10) Uani 1 1 d . . . . .
C4 C -0.0023(9) -0.6380(6) 0.1413(4) 0.0318(10) Uani 1 1 d . . . . .
C5 C -0.6179(10) -0.9925(8) -0.2506(4) 0.0446(14) Uani 1 1 d . . . . .
H5 H -0.734225 -1.023511 -0.298349 0.053 Uiso 1 1 calc R U . . .
C6 C -0.4630(10) -1.0533(8) -0.2614(4) 0.0440(14) Uani 1 1 d . . . . .
H6 H -0.464333 -1.128942 -0.317364 0.053 Uiso 1 1 calc R U . . .
C7A C -0.0375(19) -0.4841(16) 0.3466(8) 0.0358(17) Uani 0.503(7) 1 d . . P A 1
H7A H -0.040259 -0.415368 0.409019 0.043 Uiso 0.503(7) 1 calc R U P A 1
H7B H -0.102597 -0.608787 0.360925 0.043 Uiso 0.503(7) 1 calc R U P A 1
C7B C 0.0653(19) -0.3914(15) 0.3203(8) 0.0358(17) Uani 0.497(7) 1 d . . P A 2
H7C H 0.181718 -0.305150 0.282475 0.043 Uiso 0.497(7) 1 calc R U P A 2
H7D H 0.056571 -0.333220 0.385773 0.043 Uiso 0.497(7) 1 calc R U P A 2
C8A C 0.2032(19) -0.4342(17) 0.3145(8) 0.0351(18) Uani 0.497(7) 1 d . . P A 1
H8A H 0.266315 -0.315799 0.287586 0.042 Uiso 0.497(7) 1 calc R U P A 1
C8B C 0.1325(19) -0.5281(16) 0.3398(8) 0.0351(18) Uani 0.503(7) 1 d . . P A 2
H8B H 0.015564 -0.625241 0.372274 0.042 Uiso 0.503(7) 1 calc R U P A 2
C9 C 0.3375(11) -0.4487(10) 0.4068(4) 0.0526(16) Uani 1 1 d . . . . .
H9A H 0.327242 -0.371921 0.462894 0.079 Uiso 0.497(7) 1 calc R U P A 1
H9B H 0.489800 -0.414230 0.388587 0.079 Uiso 0.497(7) 1 calc R U P A 1
H9C H 0.279571 -0.569133 0.426912 0.079 Uiso 0.497(7) 1 calc R U P A 1
H9D H 0.453579 -0.362700 0.370134 0.079 Uiso 0.503(7) 1 calc R U P A 2
H9E H 0.383389 -0.540746 0.425714 0.079 Uiso 0.503(7) 1 calc R U P A 2
H9F H 0.306601 -0.391967 0.467556 0.079 Uiso 0.503(7) 1 calc R U P A 2
F1 F 0.1279(9) -0.1185(6) 0.5221(4) 0.0807(15) Uani 1 1 d . . . . .
F2A F 0.177(2) 0.1678(16) 0.5566(11) 0.0776(19) Uani 0.398(6) 1 d . . P . .
F2B F 0.2310(13) 0.1392(10) 0.4776(7) 0.0776(19) Uani 0.602(6) 1 d . . P . .
F3A F 0.096(2) 0.0658(18) 0.3959(7) 0.074(2) Uani 0.398(6) 1 d . . P . .
F3B F -0.0293(16) -0.0781(12) 0.3872(5) 0.074(2) Uani 0.602(6) 1 d . . P . .
P1 P 0.000000 0.000000 0.500000 0.0374(5) Uani 1 2 d S . P . .
S1 S -0.3564(2) -0.63281(17) 0.05571(9) 0.0332(3) Uani 1 1 d . . . . .
S2 S -0.0165(2) -0.76934(17) 0.03288(9) 0.0313(3) Uani 1 1 d . . . . .
S3 S -0.5995(2) -0.85384(19) -0.14574(10) 0.0385(3) Uani 1 1 d . . . . .
S4 S -0.2591(2) -0.99003(18) -0.17017(10) 0.0373(3) Uani 1 1 d . . . . .
S5 S -0.1935(2) -0.44414(19) 0.25086(10) 0.0403(3) Uani 1 1 d . . . . .
S6 S 0.2170(2) -0.60451(18) 0.22190(9) 0.0363(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(7) . ?
C1 S1 1.726(5) . ?
C1 S2 1.746(5) . ?
C2 S4 1.736(5) . ?
C2 S3 1.740(5) . ?
C3 C4 1.349(7) . ?
C3 S1 1.742(5) . ?
C3 S5 1.753(5) . ?
C4 S6 1.742(5) . ?
C4 S2 1.748(5) . ?
C5 C6 1.329(9) . ?
C5 S3 1.741(6) . ?
C5 H5 0.9500 . ?
C6 S4 1.728(5) . ?
C6 H6 0.9500 . ?
C7Aa C8A 1.565(16) . ?
C7Aa S5 1.777(11) . ?
C7Aa H7A 0.9900 . ?
C7Aa H7B 0.9900 . ?
C7Bb C8B 1.421(17) . ?
C7Bb S5 1.847(11) . ?
C7Bb H7C 0.9900 . ?
C7Bb H7D 0.9900 . ?
C8Aa C9 1.562(12) . ?
C8Aa S6 1.866(11) . ?
C8Aa H8A 1.0000 . ?
C8Bb C9 1.531(12) . ?
C8Bb S6 1.838(10) . ?
C8Bb H8B 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
F1 P1 1.584(4) . ?
F2A F2B 1.157(15) . ?
F2A F3B 1.257(15) 2_556 ?
F2A P1 1.589(11) . ?
F2B F3A 1.367(13) . ?
F2B P1 1.569(8) . ?
F3A F3B 1.166(14) . ?
F3A P1 1.564(12) . ?
F3B F2A 1.257(15) 2_556 ?
F3B P1 1.587(6) . ?
P1 F3A 1.564(12) 2_556 ?
P1 F2B 1.569(8) 2_556 ?
P1 F1 1.584(4) 2_556 ?
P1 F3B 1.587(6) 2_556 ?
P1 F2A 1.589(12) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 122.8(4) . . ?
C2 C1 S2 121.8(4) . . ?
S1 C1 S2 115.4(3) . . ?
C1 C2 S4 123.0(4) . . ?
C1 C2 S3 121.7(4) . . ?
S4 C2 S3 115.3(3) . . ?
C4 C3 S1 117.5(4) . . ?
C4 C3 S5 127.9(4) . . ?
S1 C3 S5 114.6(3) . . ?
C3 C4 S6 128.9(4) . . ?
C3 C4 S2 116.5(4) . . ?
S6 C4 S2 114.6(3) . . ?
C6 C5 S3 117.5(4) . . ?
C6 C5 H5 121.2 . . ?
S3 C5 H5 121.2 . . ?
C5 C6 S4 117.7(4) . . ?
C5 C6 H6 121.1 . . ?
S4 C6 H6 121.1 . . ?
C8Aa C7Aa S5 111.2(8) . . ?
C8Aa C7Aa H7A 109.4 . . ?
S5 C7Aa H7A 109.4 . . ?
C8Aa C7Aa H7B 109.4 . . ?
S5 C7Aa H7B 109.4 . . ?
H7Aa C7Aa H7B 108.0 . . ?
C8Bb C7Bb S5 119.0(8) . . ?
C8Bb C7Bb H7C 107.6 . . ?
S5 C7Bb H7C 107.6 . . ?
C8Bb C7Bb H7D 107.6 . . ?
S5 C7Bb H7D 107.6 . . ?
H7Cb C7Bb H7D 107.0 . . ?
C9 C8Aa C7A 108.4(8) . . ?
C9 C8Aa S6 103.2(7) . . ?
C7Aa C8Aa S6 109.4(8) . . ?
C9 C8Aa H8A 111.8 . . ?
C7Aa C8Aa H8A 111.8 . . ?
S6 C8Aa H8A 111.8 . . ?
C7Bb C8Bb C9 107.0(9) . . ?
C7Bb C8Bb S6 109.3(8) . . ?
C9 C8Bb S6 105.8(7) . . ?
C7Bb C8Bb H8B 111.5 . . ?
C9 C8Bb H8B 111.5 . . ?
S6 C8Bb H8B 111.5 . . ?
C8Aa C9 H9A 109.5 . . ?
C8Aa C9 H9B 109.5 . . ?
H9Aa C9 H9B 109.5 . . ?
C8Aa C9 H9C 109.5 . . ?
H9Aa C9 H9C 109.5 . . ?
H9Ba C9 H9C 109.5 . . ?
C8Bb C9 H9D 109.5 . . ?
C8Bb C9 H9E 109.5 . . ?
H9Db C9 H9E 109.5 . . ?
C8Bb C9 H9F 109.5 . . ?
H9Db C9 H9F 109.5 . . ?
H9Eb C9 H9F 109.5 . . ?
F2B F2A F3B 132.7(12) . 2_556 ?
F2B F2A P1 67.6(7) . . ?
F3B F2A P1 66.6(6) 2_556 . ?
F2A F2B F3A 125.6(11) . . ?
F2A F2B P1 69.4(7) . . ?
F3A F2B P1 64.0(7) . . ?
F3B F3A F2B 125.2(11) . . ?
F3B F3A P1 69.3(8) . . ?
F2B F3A P1 64.3(6) . . ?
F3A F3B F2A 131.7(10) . 2_556 ?
F3A F3B P1 67.2(6) . . ?
F2A F3B P1 66.7(7) 2_556 . ?
F3A P1 F3A 180.0(10) . 2_556 ?
F3A P1 F2B 128.3(6) . 2_556 ?
F3A P1 F2B 51.7(6) 2_556 2_556 ?
F3A P1 F2B 51.7(6) . . ?
F3A P1 F2B 128.3(6) 2_556 . ?
F2B P1 F2B 180.0(4) 2_556 . ?
F3A P1 F1 80.3(5) . 2_556 ?
F3A P1 F1 99.7(5) 2_556 2_556 ?
F2B P1 F1 84.0(4) 2_556 2_556 ?
F2B P1 F1 96.0(4) . 2_556 ?
F3A P1 F1 99.7(5) . . ?
F3A P1 F1 80.3(5) 2_556 . ?
F2B P1 F1 96.0(4) 2_556 . ?
F2B P1 F1 84.0(4) . . ?
F1 P1 F1 180.0(3) 2_556 . ?
F3A P1 F3B 43.4(5) . . ?
F3A P1 F3B 136.6(5) 2_556 . ?
F2B P1 F3B 89.0(5) 2_556 . ?
F2B P1 F3B 91.0(5) . . ?
F1 P1 F3B 92.6(3) 2_556 . ?
F1 P1 F3B 87.4(3) . . ?
F3A P1 F3B 136.6(5) . 2_556 ?
F3A P1 F3B 43.4(5) 2_556 2_556 ?
F2B P1 F3B 91.0(5) 2_556 2_556 ?
F2B P1 F3B 89.0(5) . 2_556 ?
F1 P1 F3B 87.4(3) 2_556 2_556 ?
F1 P1 F3B 92.6(3) . 2_556 ?
F3B P1 F3B 180.0 . 2_556 ?
F3A P1 F2A 89.1(7) . 2_556 ?
F3A P1 F2A 90.9(7) 2_556 2_556 ?
F2B P1 F2A 43.0(6) 2_556 2_556 ?
F2B P1 F2A 137.0(6) . 2_556 ?
F1 P1 F2A 93.4(5) 2_556 2_556 ?
F1 P1 F2A 86.6(5) . 2_556 ?
F3B P1 F2A 46.6(6) . 2_556 ?
F3B P1 F2A 133.4(6) 2_556 2_556 ?
F3A P1 F2A 90.9(7) . . ?
F3A P1 F2A 89.1(7) 2_556 . ?
F2B P1 F2A 137.0(6) 2_556 . ?
F2B P1 F2A 43.0(6) . . ?
F1 P1 F2A 86.6(5) 2_556 . ?
F1 P1 F2A 93.4(5) . . ?
F3B P1 F2A 133.4(6) . . ?
F3B P1 F2A 46.6(6) 2_556 . ?
F2A P1 F2A 180.0 2_556 . ?
C1 S1 C3 95.3(2) . . ?
C1 S2 C4 95.1(2) . . ?
C2 S3 C5 94.5(3) . . ?
C6 S4 C2 94.9(3) . . ?
C3 S5 C7A 99.9(4) . . ?
C3 S5 C7B 99.3(4) . . ?
C4 S6 C8B 102.0(4) . . ?
C4 S6 C8A 101.9(4) . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.102

