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

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

data_DT532
_database_code_depnum_ccdc_archive 'CCDC 2001025'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-10-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 20 janvier 2020                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H28 Cl2 F3 O3 P S'
_chemical_formula_sum            'C38 H28 Cl2 F3 O3 P S'
_chemical_formula_weight         723.53
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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

_cell_length_a                   10.8922(12)
_cell_length_b                   11.7188(11)
_cell_length_c                   14.7034(15)
_cell_angle_alpha                99.326(3)
_cell_angle_beta                 102.102(4)
_cell_angle_gamma                111.029(3)
_cell_volume                     1654.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.6988
_cell_measurement_theta_max      27.7000
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0071805
_diffrn_orient_matrix_UB_21      0.0922375
_diffrn_orient_matrix_UB_31      -0.0448177
_diffrn_orient_matrix_UB_12      0.0443037
_diffrn_orient_matrix_UB_22      -0.0011420
_diffrn_orient_matrix_UB_32      -0.0836644
_diffrn_orient_matrix_UB_13      -0.0525931
_diffrn_orient_matrix_UB_23      0.0035833
_diffrn_orient_matrix_UB_33      -0.0490928


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             744
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.923

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0890
_diffrn_reflns_av_uneti/neti     0.0750
_diffrn_reflns_number            30602
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             7534
_reflns_number_gt                5685
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0730P)²+1.0175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7534
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.079

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.42570(5) 0.27603(5) 0.22293(4) 0.01403(14) Uani 1 1 d . . . . .
C1 C 0.3542(2) 0.1269(2) 0.25172(14) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.2350(2) 0.0929(2) 0.28074(15) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.185933 0.145505 0.280757 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1881(2) -0.0188(2) 0.30976(16) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.106168 -0.043140 0.328735 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2612(3) -0.0935(2) 0.31076(17) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.229902 -0.168857 0.331450 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3790(3) -0.0603(2) 0.28213(18) 0.0286(6) Uani 1 1 d . . . . .
H5 H 0.427864 -0.113192 0.282919 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4271(2) 0.0498(2) 0.25207(16) 0.0224(5) Uani 1 1 d . . . . .
H6 H 0.508225 0.072493 0.232093 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4949(2) 0.2480(2) 0.12459(15) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.4172(2) 0.1413(2) 0.04682(16) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.329218 0.084199 0.046495 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4685(3) 0.1188(2) -0.02986(16) 0.0226(5) Uani 1 1 d . . . . .
H9 H 0.414900 0.047548 -0.083426 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5974(3) 0.2000(2) -0.02802(17) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.632589 0.183881 -0.080322 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6763(3) 0.3048(3) 0.04910(18) 0.0283(6) Uani 1 1 d . . . . .
H11 H 0.766012 0.359019 0.050238 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6244(2) 0.3306(2) 0.12488(16) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.676931 0.404227 0.176694 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5612(2) 0.3895(2) 0.32364(15) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.6752(2) 0.3647(2) 0.35585(16) 0.0231(5) Uani 1 1 d . . . . .
H14 H 0.678476 0.288522 0.324882 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7864(3) 0.4511(3) 0.43404(17) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.864811 0.433970 0.455815 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7808(2) 0.5597(2) 0.47831(16) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.856745 0.618653 0.530495 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6649(2) 0.5869(2) 0.44862(15) 0.0227(5) Uani 1 1 d . . . . .
C18 C 0.6614(3) 0.7008(2) 0.49584(17) 0.0299(6) Uani 1 1 d . . . . .
H18 H 0.738095 0.759444 0.547673 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5501(3) 0.7268(2) 0.46789(18) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.547923 0.802163 0.501543 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4373(3) 0.6429(2) 0.38919(17) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.360387 0.663242 0.370359 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4353(2) 0.5317(2) 0.33855(15) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.5504(2) 0.5006(2) 0.36884(15) 0.0181(5) Uani 1 1 d . . . . .
C23 C 0.2996(2) 0.3396(2) 0.19654(15) 0.0153(4) Uani 1 1 d . . . . .
C24 C 0.3171(2) 0.4517(2) 0.25338(15) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.2088(2) 0.5006(2) 0.22482(15) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.2041(3) 0.5545(2) 0.14695(17) 0.0238(5) Uani 1 1 d . . . . .
H26 H 0.270386 0.561453 0.112831 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1031(3) 0.5981(2) 0.11924(18) 0.0276(5) Uani 1 1 d . . . . .
H27 H 0.100839 0.635389 0.066504 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0054(3) 0.5875(2) 0.16803(18) 0.0261(5) Uani 1 1 d . . . . .
H28 H -0.064053 0.617022 0.148591 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0092(3) 0.5336(2) 0.24553(18) 0.0266(5) Uani 1 1 d . . . . .
H29 H -0.057523 0.526306 0.279259 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1103(2) 0.4908(2) 0.27339(17) 0.0232(5) Uani 1 1 d . . . . .
H30 H 0.112546 0.454134 0.326476 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1740(2) 0.2631(2) 0.11299(15) 0.0161(4) Uani 1 1 d . . . . .
C32 C 0.0465(2) 0.2106(2) 0.12944(16) 0.0199(5) Uani 1 1 d . . . . .
H32 H 0.040326 0.221542 0.193527 0.024 Uiso 1 1 calc R U . . .
C33 C -0.0715(2) 0.1426(2) 0.05272(17) 0.0244(5) Uani 1 1 d . . . . .
H33 H -0.158278 0.107857 0.064343 0.029 Uiso 1 1 calc R U . . .
C34 C -0.0628(3) 0.1253(2) -0.04087(17) 0.0261(5) Uani 1 1 d . . . . .
H34 H -0.143640 0.078379 -0.093331 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0628(3) 0.1761(2) -0.05789(16) 0.0242(5) Uani 1 1 d . . . . .
H35 H 0.068461 0.163204 -0.122097 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1815(2) 0.2463(2) 0.01837(15) 0.0194(5) Uani 1 1 d . . . . .
H36 H 0.267593 0.282808 0.006107 0.023 Uiso 1 1 calc R U . . .
S1 S 0.8573(6) 0.1169(5) 0.3148(4) 0.0311(10) Uani 0.633(10) 1 d . . P A 1
F1 F 0.7198(5) 0.1384(9) 0.4526(5) 0.0535(15) Uani 0.633(10) 1 d . . P A 1
F2 F 0.9260(4) 0.1669(5) 0.5181(3) 0.0693(18) Uani 0.633(10) 1 d . . P A 1
F3 F 0.7785(7) -0.0191(5) 0.4399(4) 0.0613(15) Uani 0.633(10) 1 d . . P A 1
O1 O 0.7331(6) 0.0556(5) 0.2586(4) 0.0391(13) Uani 0.633(10) 1 d . . P A 1
O2 O 0.9060(5) 0.2648(4) 0.3466(4) 0.0371(11) Uani 0.633(10) 1 d . . P A 1
O3 O 0.9691(6) 0.0890(7) 0.3298(4) 0.0554(17) Uani 0.633(10) 1 d . . P A 1
C38 C 0.8193(11) 0.1064(10) 0.4423(9) 0.030(2) Uani 0.633(10) 1 d . . P A 1
S1V S 0.8655(9) 0.1353(9) 0.3347(5) 0.0180(10) Uani 0.367(10) 1 d . . P A 2
F1B F 0.7888(19) 0.1613(15) 0.4660(10) 0.084(6) Uani 0.367(10) 1 d . . P A 2
F2B F 0.9242(13) 0.070(2) 0.4750(10) 0.138(6) Uani 0.367(10) 1 d . . P A 2
F3B F 0.7113(14) -0.0356(10) 0.3955(11) 0.083(4) Uani 0.367(10) 1 d . . P A 2
O1B O 0.7339(12) 0.1081(13) 0.2510(8) 0.050(3) Uani 0.367(10) 1 d . . P A 2
O2B O 0.9662(15) 0.2337(11) 0.3423(6) 0.087(5) Uani 0.367(10) 1 d . . P A 2
O3B O 0.8962(12) 0.0168(10) 0.2687(10) 0.065(4) Uani 0.367(10) 1 d . . P A 2
C38B C 0.821(3) 0.073(2) 0.4181(18) 0.046(5) Uani 0.367(10) 1 d . . P A 2
Cl1 Cl 0.57258(9) 0.61323(9) 0.12763(7) 0.0568(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82158(9) 0.72869(9) 0.28908(6) 0.0523(2) Uani 1 1 d . . . . .
C37 C 0.6749(3) 0.7444(3) 0.2273(3) 0.0532(9) Uani 1 1 d . . . . .
H37A H 0.703242 0.822505 0.204739 0.064 Uiso 1 1 calc R U . . .
H37B H 0.620039 0.752748 0.271765 0.064 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C13 1.782(2) . ?
P1 C23 1.787(2) . ?
P1 C1 1.800(2) . ?
P1 C7 1.802(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C22 1.419(3) . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(4) . ?
C17 C22 1.432(3) . ?
C18 C19 1.353(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.431(3) . ?
C21 C24 1.477(3) . ?
C23 C24 1.364(3) . ?
C23 C31 1.497(3) . ?
C24 C25 1.500(3) . ?
C25 C30 1.391(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
S1 O1 1.292(9) . ?
S1 O3 1.354(7) . ?
S1 O2 1.574(8) . ?
S1 C38 2.016(14) . ?
F1 C38 1.296(13) . ?
F2 C38 1.307(12) . ?
F3 C38 1.367(13) . ?
S1V O2B 1.243(12) . ?
S1V O1B 1.574(13) . ?
S1V C38B 1.60(3) . ?
S1V O3B 1.736(13) . ?
F1B C38B 1.348(19) . ?
F2B C38B 1.27(3) . ?
F3B C38B 1.33(3) . ?
Cl1 C37 1.763(4) . ?
Cl2 C37 1.752(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
C13 P1 C23 106.40(10) . . ?
C13 P1 C1 110.24(10) . . ?
C23 P1 C1 110.98(10) . . ?
C13 P1 C7 109.03(10) . . ?
C23 P1 C7 113.47(10) . . ?
C1 P1 C7 106.73(10) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 P1 121.06(17) . . ?
C6 C1 P1 118.47(17) . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 P1 121.11(17) . . ?
C8 C7 P1 119.31(17) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C22 121.8(2) . . ?
C14 C13 P1 117.70(17) . . ?
C22 C13 P1 120.52(17) . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 C22 120.1(2) . . ?
C18 C17 C22 119.3(2) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 118.6(2) . . ?
C20 C21 C24 118.9(2) . . ?
C22 C21 C24 122.4(2) . . ?
C13 C22 C21 124.31(19) . . ?
C13 C22 C17 116.6(2) . . ?
C21 C22 C17 119.1(2) . . ?
C24 C23 C31 122.2(2) . . ?
C24 C23 P1 120.22(16) . . ?
C31 C23 P1 117.57(16) . . ?
C23 C24 C21 126.0(2) . . ?
C23 C24 C25 117.00(19) . . ?
C21 C24 C25 116.98(19) . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 C24 121.21(19) . . ?
C26 C25 C24 119.9(2) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 119.2(2) . . ?
C32 C31 C23 119.57(19) . . ?
C36 C31 C23 121.22(19) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O1 S1 O3 132.5(6) . . ?
O1 S1 O2 115.0(5) . . ?
O3 S1 O2 109.0(5) . . ?
O1 S1 C38 99.0(5) . . ?
O3 S1 C38 98.5(5) . . ?
O2 S1 C38 89.3(5) . . ?
F1 C38 F2 109.8(9) . . ?
F1 C38 F3 107.9(9) . . ?
F2 C38 F3 105.9(9) . . ?
F1 C38 S1 113.0(9) . . ?
F2 C38 S1 115.3(7) . . ?
F3 C38 S1 104.3(7) . . ?
O2B S1V O1B 114.3(9) . . ?
O2B S1V C38B 128.3(12) . . ?
O1B S1V C38B 109.9(13) . . ?
O2B S1V O3B 103.7(9) . . ?
O1B S1V O3B 91.0(7) . . ?
C38B S1V O3B 100.7(9) . . ?
F2B C38B F3B 111(2) . . ?
F2B C38B F1B 107(2) . . ?
F3B C38B F1B 106(2) . . ?
F2B C38B S1V 110(2) . . ?
F3B C38B S1V 119.7(18) . . ?
F1B C38B S1V 101.0(19) . . ?
Cl2 C37 Cl1 111.56(18) . . ?
Cl2 C37 H37A 109.3 . . ?
Cl1 C37 H37A 109.3 . . ?
Cl2 C37 H37B 109.3 . . ?
Cl1 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 97.65(19) . . . . ?
C23 P1 C1 C2 -20.0(2) . . . . ?
C7 P1 C1 C2 -144.08(17) . . . . ?
C13 P1 C1 C6 -77.16(19) . . . . ?
C23 P1 C1 C6 165.22(16) . . . . ?
C7 P1 C1 C6 41.12(19) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
P1 C1 C2 C3 -175.03(16) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
P1 C1 C6 C5 174.58(18) . . . . ?
C13 P1 C7 C12 -15.7(2) . . . . ?
C23 P1 C7 C12 102.68(19) . . . . ?
C1 P1 C7 C12 -134.77(18) . . . . ?
C13 P1 C7 C8 164.15(17) . . . . ?
C23 P1 C7 C8 -77.5(2) . . . . ?
C1 P1 C7 C8 45.1(2) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
P1 C7 C8 C9 179.53(17) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C7 2.5(4) . . . . ?
C8 C7 C12 C11 -1.4(3) . . . . ?
P1 C7 C12 C11 178.44(18) . . . . ?
C23 P1 C13 C14 -177.31(17) . . . . ?
C1 P1 C13 C14 62.3(2) . . . . ?
C7 P1 C13 C14 -54.6(2) . . . . ?
C23 P1 C13 C22 3.1(2) . . . . ?
C1 P1 C13 C22 -117.29(18) . . . . ?
C7 P1 C13 C22 125.86(17) . . . . ?
C22 C13 C14 C15 -1.3(3) . . . . ?
P1 C13 C14 C15 179.10(18) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -179.9(2) . . . . ?
C15 C16 C17 C22 -1.3(3) . . . . ?
C16 C17 C18 C19 -179.6(2) . . . . ?
C22 C17 C18 C19 1.7(3) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C19 C20 C21 C24 -176.6(2) . . . . ?
C14 C13 C22 C21 179.7(2) . . . . ?
P1 C13 C22 C21 -0.7(3) . . . . ?
C14 C13 C22 C17 1.0(3) . . . . ?
P1 C13 C22 C17 -179.44(15) . . . . ?
C20 C21 C22 C13 179.7(2) . . . . ?
C24 C21 C22 C13 -2.5(3) . . . . ?
C20 C21 C22 C17 -1.6(3) . . . . ?
C24 C21 C22 C17 176.22(19) . . . . ?
C16 C17 C22 C13 0.3(3) . . . . ?
C18 C17 C22 C13 178.9(2) . . . . ?
C16 C17 C22 C21 -178.5(2) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C13 P1 C23 C24 -3.0(2) . . . . ?
C1 P1 C23 C24 116.92(18) . . . . ?
C7 P1 C23 C24 -122.91(17) . . . . ?
C13 P1 C23 C31 179.13(15) . . . . ?
C1 P1 C23 C31 -60.93(18) . . . . ?
C7 P1 C23 C31 59.24(18) . . . . ?
C31 C23 C24 C21 178.26(19) . . . . ?
P1 C23 C24 C21 0.5(3) . . . . ?
C31 C23 C24 C25 -4.0(3) . . . . ?
P1 C23 C24 C25 178.28(15) . . . . ?
C20 C21 C24 C23 -179.5(2) . . . . ?
C22 C21 C24 C23 2.6(3) . . . . ?
C20 C21 C24 C25 2.7(3) . . . . ?
C22 C21 C24 C25 -175.14(19) . . . . ?
C23 C24 C25 C30 103.3(3) . . . . ?
C21 C24 C25 C30 -78.7(3) . . . . ?
C23 C24 C25 C26 -75.4(3) . . . . ?
C21 C24 C25 C26 102.6(2) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?
C24 C25 C26 C27 179.0(2) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
C24 C25 C30 C29 -178.7(2) . . . . ?
C24 C23 C31 C32 -65.0(3) . . . . ?
P1 C23 C31 C32 112.8(2) . . . . ?
C24 C23 C31 C36 113.1(2) . . . . ?
P1 C23 C31 C36 -69.1(2) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C23 C31 C32 C33 178.1(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C23 C31 C36 C35 -179.2(2) . . . . ?
O2B S1V C38B F2B -47(2) . . . . ?
O1B S1V C38B F2B 165.4(13) . . . . ?
O3B S1V C38B F2B 70.4(16) . . . . ?
O2B S1V C38B F3B -178.0(17) . . . . ?
O1B S1V C38B F3B 34(2) . . . . ?
O3B S1V C38B F3B -61(2) . . . . ?
O2B S1V C38B F1B 67(3) . . . . ?
O1B S1V C38B F1B -81(2) . . . . ?
O3B S1V C38B F1B -176.2(17) . . . . ?

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#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
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