# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_up487
_database_code_depnum_ccdc_archive 'CCDC 2124112'
loop_
_audit_author_name
_audit_author_address
'Edward Valente'
;The University of Portland
United States of America
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_audit_creation_date             2021-11-20T15:27:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C47 H28 B Cl F24'
_chemical_formula_weight         1094.95

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4688(8)
_cell_length_b                   12.8052(7)
_cell_length_c                   15.4127(8)
_cell_angle_alpha                79.663(5)
_cell_angle_beta                 83.931(5)
_cell_angle_gamma                69.083(5)
_cell_volume                     2259.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7571
_cell_measurement_theta_min      2.2360
_cell_measurement_theta_max      31.9360

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

_exptl_crystal_density_diffrn    1.61
_exptl_crystal_F_000             1096
_exptl_crystal_description       block
_exptl_crystal_color             colorless
_exptl_crystal_size_min          0.256
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_max          0.668

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

_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 3 CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        <2%
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_number            25167
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         32.173
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.91
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.91
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.91
_reflns_Friedel_coverage         0
_reflns_number_total             14500
_reflns_number_gt                11848
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+1.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14500
_refine_ls_number_parameters     695
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
_refine_constraints              
;
Three of the trifluoromethyl groups have large librations which were modelled
with two trigonal sets of three fluorines, minor component 0.1 occupancy. C-F
distances were constrained to 1.322 A; and F...F distances were constrained 
to 2.13 A.  18 restraints in all. 
;

#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C1 C 0.93470(14) 0.63623(15) 0.24929(11) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.87475(16) 0.56395(17) 0.27963(12) 0.0250(3) Uani 1 1 d . . . . .
H2 H 0.865652 0.538228 0.340789 0.03 Uiso 1 1 calc R U . . .
C3 C 0.82829(17) 0.53077(18) 0.21562(13) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.785915 0.481187 0.232958 0.035 Uiso 1 1 calc R U . . .
C4 C 0.84325(17) 0.56939(19) 0.12670(13) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.81157 0.545645 0.083645 0.035 Uiso 1 1 calc R U . . .
C5 C 0.90410(19) 0.6423(2) 0.10038(13) 0.0321(4) Uani 1 1 d . . . . .
H5 H 0.9137 0.668385 0.039345 0.038 Uiso 1 1 calc R U . . .
C6 C 0.95139(18) 0.67788(19) 0.16258(12) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.992953 0.728273 0.145792 0.035 Uiso 1 1 calc R U . . .
C7 C 1.05446(14) 0.78001(14) 0.28403(11) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.98268(16) 0.89214(16) 0.28418(12) 0.0249(3) Uani 1 1 d . . . . .
C9 C 1.03422(19) 0.97205(16) 0.25028(14) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.989884 1.050005 0.248586 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1484(2) 0.94184(17) 0.21876(15) 0.0323(4) Uani 1 1 d . . . . .
C11 C 1.21312(17) 0.82792(17) 0.21968(15) 0.0299(4) Uani 1 1 d . . . . .
H11 H 1.290438 0.807611 0.196897 0.036 Uiso 1 1 calc R U . . .
C12 C 1.16846(15) 0.74269(15) 0.25284(13) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.85939(18) 0.9256(2) 0.31788(15) 0.0355(5) Uani 1 1 d . . . . .
H13A H 0.823785 1.008167 0.307344 0.053 Uiso 1 1 calc R U . . .
H13B H 0.855954 0.898225 0.381347 0.053 Uiso 1 1 calc R U . . .
H13C H 0.818015 0.892135 0.286911 0.053 Uiso 1 1 calc R U . . .
C14 C 1.2010(3) 1.0312(2) 0.1832(2) 0.0508(7) Uani 1 1 d . . . . .
H14A H 1.283846 0.994902 0.1721 0.076 Uiso 1 1 calc R U . . .
H14B H 1.187705 1.08254 0.226396 0.076 Uiso 1 1 calc R U . . .
H14C H 1.16566 1.074049 0.127894 0.076 Uiso 1 1 calc R U . . .
C15 C 1.23973(18) 0.62019(17) 0.25374(18) 0.0365(5) Uani 1 1 d . . . . .
H15A H 1.254211 0.583045 0.314876 0.055 Uiso 1 1 calc R U . . .
H15B H 1.313074 0.613884 0.221109 0.055 Uiso 1 1 calc R U . . .
H15C H 1.198476 0.583594 0.225835 0.055 Uiso 1 1 calc R U . . .
C16 C 0.63289(13) 0.21107(12) 0.19960(10) 0.0140(3) Uani 1 1 d . . . . .
C17 C 0.60784(13) 0.11691(13) 0.18587(10) 0.0168(3) Uani 1 1 d . . . . .
H17 H 0.546485 0.099483 0.219693 0.02 Uiso 1 1 calc R U . . .
C18 C 0.67047(15) 0.04812(14) 0.12397(11) 0.0198(3) Uani 1 1 d . . . . .
C19 C 0.76116(15) 0.06984(15) 0.07336(11) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.803389 0.023349 0.030925 0.026 Uiso 1 1 calc R U . . .
C20 C 0.78814(14) 0.16191(14) 0.08683(11) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.72603(13) 0.23013(13) 0.14878(10) 0.0163(3) Uani 1 1 d . . . . .
H21 H 0.747475 0.291718 0.156918 0.02 Uiso 1 1 calc R U . . .
C22 C 0.63849(18) -0.05128(16) 0.11337(14) 0.0282(4) Uani 1 1 d . . . . .
C23 C 0.88147(16) 0.19323(18) 0.03153(13) 0.0280(4) Uani 1 1 d D . . . .
C24 C 0.42897(12) 0.29885(12) 0.28935(9) 0.0131(2) Uani 1 1 d . . . . .
C25 C 0.36578(13) 0.30447(13) 0.21735(10) 0.0149(3) Uani 1 1 d . . . . .
H25 H 0.405121 0.291332 0.161929 0.018 Uiso 1 1 calc R U . . .
C26 C 0.24753(13) 0.32862(13) 0.22453(10) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.18595(13) 0.34892(13) 0.30411(11) 0.0167(3) Uani 1 1 d . . . . .
H27 H 0.105292 0.364666 0.309285 0.02 Uiso 1 1 calc R U . . .
C28 C 0.24663(13) 0.34533(13) 0.37563(10) 0.0156(3) Uani 1 1 d . . . . .
C29 C 0.36525(13) 0.32043(13) 0.36874(10) 0.0150(3) Uani 1 1 d . . . . .
H29 H 0.404015 0.31802 0.41931 0.018 Uiso 1 1 calc R U . . .
C30 C 0.18463(14) 0.33954(15) 0.14384(11) 0.0210(3) Uani 1 1 d . . . . .
C31 C 0.18326(15) 0.37287(16) 0.46129(11) 0.0225(3) Uani 1 1 d . . . . .
C32 C 0.63927(13) 0.22355(12) 0.36439(10) 0.0139(3) Uani 1 1 d . . . . .
C33 C 0.61732(13) 0.13796(13) 0.42598(10) 0.0167(3) Uani 1 1 d . . . . .
H33 H 0.551519 0.11905 0.420541 0.02 Uiso 1 1 calc R U . . .
C34 C 0.69020(14) 0.07964(13) 0.49538(11) 0.0188(3) Uani 1 1 d . . . . .
C35 C 0.78686(14) 0.10421(14) 0.50651(11) 0.0199(3) Uani 1 1 d . . . . .
H35 H 0.835175 0.065408 0.554365 0.024 Uiso 1 1 calc R U . . .
C36 C 0.81069(14) 0.18776(14) 0.44508(11) 0.0183(3) Uani 1 1 d . . . . .
C37 C 0.73895(13) 0.24556(13) 0.37595(10) 0.0169(3) Uani 1 1 d . . . . .
H37 H 0.757998 0.301951 0.335057 0.02 Uiso 1 1 calc R U . . .
C38 C 0.66266(18) -0.01224(16) 0.55816(13) 0.0284(4) Uani 1 1 d . . . . .
C39 C 0.91248(16) 0.21882(17) 0.45508(13) 0.0274(4) Uani 1 1 d D . . . .
C40 C 0.55895(12) 0.41871(12) 0.25302(9) 0.0133(2) Uani 1 1 d . . . . .
C41 C 0.55139(13) 0.47798(13) 0.16662(10) 0.0146(3) Uani 1 1 d . . . . .
H41 H 0.555466 0.438929 0.118778 0.018 Uiso 1 1 calc R U . . .
C42 C 0.53807(13) 0.59250(13) 0.14898(10) 0.0162(3) Uani 1 1 d . . . . .
C43 C 0.53015(14) 0.65393(13) 0.21628(11) 0.0190(3) Uani 1 1 d . . . . .
H43 H 0.522172 0.731676 0.204038 0.023 Uiso 1 1 calc R U . . .
C44 C 0.53436(15) 0.59719(14) 0.30261(11) 0.0189(3) Uani 1 1 d . . . . .
C45 C 0.54823(14) 0.48294(13) 0.32043(10) 0.0165(3) Uani 1 1 d . . . . .
H45 H 0.550547 0.44713 0.38013 0.02 Uiso 1 1 calc R U . . .
C46 C 0.52606(17) 0.65089(15) 0.05511(12) 0.0241(3) Uani 1 1 d . . . . .
C47 C 0.5187(2) 0.66221(18) 0.37745(14) 0.0317(4) Uani 1 1 d D . . . .
B B 0.56473(14) 0.28658(14) 0.27682(11) 0.0132(3) Uani 1 1 d . . . . .
F1 F 0.67119(18) -0.13551(13) 0.18132(12) 0.0551(4) Uani 1 1 d . . . . .
F2 F 0.52584(13) -0.02627(15) 0.11159(15) 0.0612(5) Uani 1 1 d . . . . .
F3 F 0.68638(17) -0.09585(15) 0.04140(11) 0.0563(5) Uani 1 1 d . . . . .
F4 F 0.9408(2) 0.12065(18) -0.02122(17) 0.0724(8) Uani 0.900(2) 1 d . . P . .
F5 F 0.83960(16) 0.29072(17) -0.02309(15) 0.0638(7) Uani 0.900(2) 1 d . . P . .
F6 F 0.9531(2) 0.2119(3) 0.07798(13) 0.0806(9) Uani 0.900(2) 1 d . . P . .
F7 F 0.16271(12) 0.44282(11) 0.09459(8) 0.0357(3) Uani 1 1 d . . . . .
F8 F 0.24362(10) 0.26504(10) 0.09048(8) 0.0282(2) Uani 1 1 d . . . . .
F9 F 0.08230(10) 0.32612(13) 0.16340(9) 0.0349(3) Uani 1 1 d . . . . .
F10 F 0.07083(11) 0.39460(18) 0.45957(10) 0.0534(5) Uani 1 1 d . . . . .
F11 F 0.22339(15) 0.29426(13) 0.52989(9) 0.0515(4) Uani 1 1 d . . . . .
F12 F 0.19032(15) 0.46759(13) 0.48236(10) 0.0474(4) Uani 1 1 d . . . . .
F13 F 0.63502(16) -0.08141(12) 0.51545(11) 0.0512(4) Uani 1 1 d . . . . .
F14 F 0.5725(2) 0.02473(14) 0.61077(13) 0.0763(7) Uani 1 1 d . . . . .
F15 F 0.75124(17) -0.08039(17) 0.60512(14) 0.0743(7) Uani 1 1 d . . . . .
F16 F 0.99573(13) 0.13592(15) 0.49921(14) 0.0511(5) Uani 0.900(2) 1 d . . P . .
F17 F 0.88588(16) 0.30175(17) 0.50498(16) 0.0585(6) Uani 0.900(2) 1 d . . P . .
F18 F 0.95722(18) 0.2547(2) 0.38013(11) 0.0682(8) Uani 0.900(2) 1 d . . P . .
F19 F 0.42230(13) 0.66919(15) 0.02662(10) 0.0505(4) Uani 1 1 d . . . . .
F20 F 0.59978(14) 0.58824(12) -0.00102(8) 0.0418(3) Uani 1 1 d . . . . .
F21 F 0.54201(19) 0.74928(12) 0.04259(10) 0.0554(5) Uani 1 1 d . . . . .
F22 F 0.5685(3) 0.73875(19) 0.36232(13) 0.0755(8) Uani 0.900(2) 1 d . . P . .
F23 F 0.5637(3) 0.59754(16) 0.45105(12) 0.0789(9) Uani 0.900(2) 1 d . . P . .
F24 F 0.4115(2) 0.7138(4) 0.3970(3) 0.1395(19) Uani 0.900(2) 1 d . . P . .
F51 F 0.8777(15) 0.1871(15) -0.0501(8) 0.052(4) Uiso 0.100(2) 1 d D . P . .
F52 F 0.8849(14) 0.2922(10) 0.0354(11) 0.045(4) Uiso 0.100(2) 1 d D . P . .
F53 F 0.9862(12) 0.1187(12) 0.0578(11) 0.049(4) Uiso 0.100(2) 1 d D . P . .
F61 F 0.4678(13) 0.7727(9) 0.3496(9) 0.039(3) Uiso 0.100(2) 1 d D . P . .
F62 F 0.4507(11) 0.6392(11) 0.4406(8) 0.032(3) Uiso 0.100(2) 1 d D . P . .
F63 F 0.6148(12) 0.647(2) 0.4109(15) 0.082(7) Uiso 0.100(2) 1 d D . P . .
F71 F 0.9014(13) 0.3250(10) 0.4182(10) 0.044(4) Uiso 0.100(2) 1 d D . P . .
F72 F 1.0039(16) 0.1521(15) 0.4063(12) 0.073(6) Uiso 0.100(2) 1 d D . P . .
F73 F 0.9552(16) 0.2072(15) 0.5283(8) 0.057(5) Uiso 0.100(2) 1 d D . P . .
Cl Cl 0.99720(4) 0.67384(4) 0.33438(3) 0.02271(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C6 1.371(2) . ?
C1 C2 1.378(2) . ?
C1 Cl 1.8082(18) . ?
C2 C3 1.392(3) . ?
C2 H2 0.95 . ?
C3 C4 1.388(3) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.393(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.390(2) . ?
C7 C8 1.395(2) . ?
C7 Cl 1.7770(17) . ?
C8 C9 1.393(3) . ?
C8 C13 1.502(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.95 . ?
C10 C11 1.391(3) . ?
C10 C14 1.508(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.95 . ?
C12 C15 1.500(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.401(2) . ?
C16 C17 1.404(2) . ?
C16 B 1.639(2) . ?
C17 C18 1.396(2) . ?
C17 H17 0.95 . ?
C18 C19 1.387(2) . ?
C18 C22 1.502(2) . ?
C19 C20 1.390(2) . ?
C19 H19 0.95 . ?
C20 C21 1.391(2) . ?
C20 C23 1.497(2) . ?
C21 H21 0.95 . ?
C22 F3 1.325(2) . ?
C22 F2 1.327(2) . ?
C22 F1 1.341(3) . ?
C23 F51 1.281(12) . ?
C23 F52 1.295(11) . ?
C23 F6 1.310(3) . ?
C23 F4 1.314(3) . ?
C23 F5 1.338(3) . ?
C23 F53 1.365(12) . ?
C24 C29 1.401(2) . ?
C24 C25 1.405(2) . ?
C24 B 1.637(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.95 . ?
C26 C27 1.391(2) . ?
C26 C30 1.499(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.95 . ?
C28 C29 1.394(2) . ?
C28 C31 1.496(2) . ?
C29 H29 0.95 . ?
C30 F8 1.334(2) . ?
C30 F9 1.343(2) . ?
C30 F7 1.351(2) . ?
C31 F11 1.324(2) . ?
C31 F10 1.330(2) . ?
C31 F12 1.345(2) . ?
C32 C33 1.401(2) . ?
C32 C37 1.404(2) . ?
C32 B 1.636(2) . ?
C33 C34 1.401(2) . ?
C33 H33 0.95 . ?
C34 C35 1.384(2) . ?
C34 C38 1.499(2) . ?
C35 C36 1.390(2) . ?
C35 H35 0.95 . ?
C36 C37 1.389(2) . ?
C36 C39 1.489(2) . ?
C37 H37 0.95 . ?
C38 F14 1.308(3) . ?
C38 F15 1.326(2) . ?
C38 F13 1.346(3) . ?
C39 F73 1.260(12) . ?
C39 F18 1.309(3) . ?
C39 F16 1.331(2) . ?
C39 F71 1.341(11) . ?
C39 F17 1.348(3) . ?
C39 F72 1.395(13) . ?
C40 C41 1.404(2) . ?
C40 C45 1.405(2) . ?
C40 B 1.643(2) . ?
C41 C42 1.395(2) . ?
C41 H41 0.95 . ?
C42 C43 1.386(2) . ?
C42 C46 1.501(2) . ?
C43 C44 1.393(2) . ?
C43 H43 0.95 . ?
C44 C45 1.390(2) . ?
C44 C47 1.497(2) . ?
C45 H45 0.95 . ?
C46 F21 1.322(2) . ?
C46 F19 1.337(2) . ?
C46 F20 1.338(2) . ?
C47 F62 1.286(10) . ?
C47 F24 1.292(3) . ?
C47 F63 1.293(13) . ?
C47 F22 1.313(3) . ?
C47 F23 1.324(3) . ?
C47 F61 1.337(11) . ?
F4 F51 1.000(16) . ?
F4 F53 1.388(15) . ?
F5 F52 1.119(15) . ?
F5 F51 1.366(16) . ?
F6 F53 1.202(15) . ?
F6 F52 1.209(15) . ?
F16 F73 1.029(17) . ?
F16 F72 1.408(18) . ?
F17 F73 1.227(17) . ?
F17 F71 1.326(15) . ?
F18 F71 1.138(14) . ?
F18 F72 1.241(18) . ?
F22 F61 1.197(14) . ?
F22 F63 1.25(2) . ?
F23 F63 1.12(2) . ?
F23 F62 1.333(13) . ?
F24 F62 1.053(12) . ?
F24 F61 1.292(13) . ?

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
C6 C1 C2 125.72(17) . . ?
C6 C1 Cl 119.51(14) . . ?
C2 C1 Cl 114.76(13) . . ?
C1 C2 C3 116.22(17) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
C4 C3 C2 120.66(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.38(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.61(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 116.41(18) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C12 C7 C8 126.61(16) . . ?
C12 C7 Cl 116.51(13) . . ?
C8 C7 Cl 116.79(13) . . ?
C9 C8 C7 114.66(17) . . ?
C9 C8 C13 122.01(18) . . ?
C7 C8 C13 123.33(18) . . ?
C10 C9 C8 122.40(18) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 119.06(18) . . ?
C11 C10 C14 120.3(2) . . ?
C9 C10 C14 120.7(2) . . ?
C10 C11 C12 122.20(19) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 115.05(16) . . ?
C7 C12 C15 123.45(16) . . ?
C11 C12 C15 121.50(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 115.88(14) . . ?
C21 C16 B 122.20(13) . . ?
C17 C16 B 121.69(13) . . ?
C18 C17 C16 121.91(15) . . ?
C18 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
C19 C18 C17 121.15(15) . . ?
C19 C18 C22 120.17(16) . . ?
C17 C18 C22 118.68(16) . . ?
C18 C19 C20 117.76(15) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C19 C20 C21 121.07(15) . . ?
C19 C20 C23 120.47(16) . . ?
C21 C20 C23 118.39(16) . . ?
C20 C21 C16 122.22(15) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
F3 C22 F2 107.70(19) . . ?
F3 C22 F1 106.01(18) . . ?
F2 C22 F1 104.68(19) . . ?
F3 C22 C18 113.25(17) . . ?
F2 C22 C18 112.79(16) . . ?
F1 C22 C18 111.82(17) . . ?
F51 C23 F52 107.2(9) . . ?
F51 C23 F6 134.5(8) . . ?
F52 C23 F6 55.3(7) . . ?
F51 C23 F4 45.3(8) . . ?
F52 C23 F4 128.9(7) . . ?
F6 C23 F4 108.7(2) . . ?
F51 C23 F5 62.8(8) . . ?
F52 C23 F5 50.3(7) . . ?
F6 C23 F5 103.6(2) . . ?
F4 C23 F5 103.9(2) . . ?
F51 C23 F53 106.0(10) . . ?
F52 C23 F53 105.1(9) . . ?
F6 C23 F53 53.4(7) . . ?
F4 C23 F53 62.4(7) . . ?
F5 C23 F53 138.0(7) . . ?
F51 C23 C20 112.0(8) . . ?
F52 C23 C20 116.1(7) . . ?
F6 C23 C20 113.26(17) . . ?
F4 C23 C20 114.58(18) . . ?
F5 C23 C20 111.88(16) . . ?
F53 C23 C20 109.7(7) . . ?
C29 C24 C25 115.85(13) . . ?
C29 C24 B 122.19(13) . . ?
C25 C24 B 121.36(13) . . ?
C26 C25 C24 122.16(14) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 121.12(14) . . ?
C25 C26 C30 119.30(14) . . ?
C27 C26 C30 119.48(14) . . ?
C28 C27 C26 117.54(14) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.43(14) . . ?
C27 C28 C31 119.50(14) . . ?
C29 C28 C31 119.03(14) . . ?
C28 C29 C24 121.89(14) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
F8 C30 F9 107.03(14) . . ?
F8 C30 F7 106.05(14) . . ?
F9 C30 F7 106.13(14) . . ?
F8 C30 C26 112.96(14) . . ?
F9 C30 C26 112.63(14) . . ?
F7 C30 C26 111.55(14) . . ?
F11 C31 F10 108.42(16) . . ?
F11 C31 F12 104.65(17) . . ?
F10 C31 F12 103.94(17) . . ?
F11 C31 C28 113.90(15) . . ?
F10 C31 C28 113.27(15) . . ?
F12 C31 C28 111.85(14) . . ?
C33 C32 C37 115.97(14) . . ?
C33 C32 B 123.88(13) . . ?
C37 C32 B 119.79(13) . . ?
C34 C33 C32 121.49(14) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 121.57(14) . . ?
C35 C34 C38 119.68(15) . . ?
C33 C34 C38 118.74(16) . . ?
C34 C35 C36 117.56(15) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C37 C36 C35 121.10(15) . . ?
C37 C36 C39 119.24(15) . . ?
C35 C36 C39 119.63(15) . . ?
C36 C37 C32 122.29(14) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
F14 C38 F15 109.8(2) . . ?
F14 C38 F13 103.29(19) . . ?
F15 C38 F13 104.31(19) . . ?
F14 C38 C34 113.90(17) . . ?
F15 C38 C34 112.88(17) . . ?
F13 C38 C34 111.84(16) . . ?
F73 C39 F18 122.7(8) . . ?
F73 C39 F16 46.7(8) . . ?
F18 C39 F16 108.3(2) . . ?
F73 C39 F71 104.0(10) . . ?
F18 C39 F71 50.9(7) . . ?
F16 C39 F71 133.0(7) . . ?
F73 C39 F17 56.0(8) . . ?
F18 C39 F17 106.4(2) . . ?
F16 C39 F17 102.41(19) . . ?
F71 C39 F17 59.1(7) . . ?
F73 C39 F72 103.0(10) . . ?
F18 C39 F72 54.5(8) . . ?
F16 C39 F72 62.1(9) . . ?
F71 C39 F72 103.9(10) . . ?
F17 C39 F72 141.5(9) . . ?
F73 C39 C36 123.5(8) . . ?
F18 C39 C36 113.75(16) . . ?
F16 C39 C36 113.63(16) . . ?
F71 C39 C36 113.4(7) . . ?
F17 C39 C36 111.51(17) . . ?
F72 C39 C36 107.0(9) . . ?
C41 C40 C45 115.77(13) . . ?
C41 C40 B 123.18(13) . . ?
C45 C40 B 120.68(13) . . ?
C42 C41 C40 121.91(14) . . ?
C42 C41 H41 119 . . ?
C40 C41 H41 119 . . ?
C43 C42 C41 121.47(14) . . ?
C43 C42 C46 119.77(14) . . ?
C41 C42 C46 118.68(14) . . ?
C42 C43 C44 117.39(14) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
C45 C44 C43 121.30(15) . . ?
C45 C44 C47 119.60(15) . . ?
C43 C44 C47 119.06(15) . . ?
C44 C45 C40 122.12(14) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
F21 C46 F19 107.54(17) . . ?
F21 C46 F20 106.73(16) . . ?
F19 C46 F20 104.47(17) . . ?
F21 C46 C42 113.68(16) . . ?
F19 C46 C42 111.37(15) . . ?
F20 C46 C42 112.47(15) . . ?
F62 C47 F24 48.2(6) . . ?
F62 C47 F63 107.9(11) . . ?
F24 C47 F63 135.1(11) . . ?
F62 C47 F22 132.3(6) . . ?
F24 C47 F22 107.0(3) . . ?
F63 C47 F22 57.3(10) . . ?
F62 C47 F23 61.4(6) . . ?
F24 C47 F23 106.4(3) . . ?
F63 C47 F23 50.8(10) . . ?
F22 C47 F23 104.0(2) . . ?
F62 C47 F61 104.0(8) . . ?
F24 C47 F61 58.8(6) . . ?
F63 C47 F61 108.4(11) . . ?
F22 C47 F61 53.7(7) . . ?
F23 C47 F61 136.9(7) . . ?
F62 C47 C44 113.6(6) . . ?
F24 C47 C44 112.09(19) . . ?
F63 C47 C44 112.6(11) . . ?
F22 C47 C44 113.70(19) . . ?
F23 C47 C44 113.07(17) . . ?
F61 C47 C44 109.9(6) . . ?
C32 B C24 114.54(12) . . ?
C32 B C16 104.24(12) . . ?
C24 B C16 112.47(12) . . ?
C32 B C40 110.22(12) . . ?
C24 B C40 102.83(11) . . ?
C16 B C40 112.82(12) . . ?
F51 F4 C23 65.6(7) . . ?
F51 F4 F53 123.6(9) . . ?
C23 F4 F53 60.6(6) . . ?
F52 F5 C23 62.9(6) . . ?
F52 F5 F51 112.7(9) . . ?
C23 F5 F51 56.5(6) . . ?
F53 F6 F52 122.3(9) . . ?
F53 F6 C23 65.6(6) . . ?
F52 F6 C23 61.7(6) . . ?
F73 F16 C39 63.0(7) . . ?
F73 F16 F72 116.4(10) . . ?
C39 F16 F72 61.2(7) . . ?
F73 F17 F71 106.8(9) . . ?
F73 F17 C39 58.4(6) . . ?
F71 F17 C39 60.2(5) . . ?
F71 F18 F72 129.8(10) . . ?
F71 F18 C39 66.0(6) . . ?
F72 F18 C39 66.3(7) . . ?
F61 F22 F63 121.4(9) . . ?
F61 F22 C47 64.2(6) . . ?
F63 F22 C47 60.6(8) . . ?
F63 F23 C47 63.2(8) . . ?
F63 F23 F62 115.9(9) . . ?
C47 F23 F62 57.9(5) . . ?
F62 F24 C47 65.6(6) . . ?
F62 F24 F61 123.3(8) . . ?
C47 F24 F61 62.3(6) . . ?
F4 F51 C23 69.1(7) . . ?
F4 F51 F5 123.1(11) . . ?
C23 F51 F5 60.6(6) . . ?
F5 F52 F6 126.6(10) . . ?
F5 F52 C23 66.8(7) . . ?
F6 F52 C23 63.0(6) . . ?
F6 F53 C23 61.0(6) . . ?
F6 F53 F4 110.5(9) . . ?
C23 F53 F4 57.0(5) . . ?
F22 F61 F24 114.5(9) . . ?
F22 F61 C47 62.1(6) . . ?
F24 F61 C47 58.8(5) . . ?
F24 F62 C47 66.2(6) . . ?
F24 F62 F23 122.3(9) . . ?
C47 F62 F23 60.7(5) . . ?
F23 F63 F22 122.2(12) . . ?
F23 F63 C47 66.0(8) . . ?
F22 F63 C47 62.2(7) . . ?
F18 F71 F17 119.2(9) . . ?
F18 F71 C39 63.1(6) . . ?
F17 F71 C39 60.7(5) . . ?
F18 F72 C39 59.2(6) . . ?
F18 F72 F16 107.6(9) . . ?
C39 F72 F16 56.7(6) . . ?
F16 F73 F17 135.4(11) . . ?
F16 F73 C39 70.3(8) . . ?
F17 F73 C39 65.6(7) . . ?
C7 Cl C1 107.80(8) . . ?

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
C6 C1 C2 C3 0.4(3) . . . . ?
Cl C1 C2 C3 -178.24(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
Cl C1 C6 C5 177.87(16) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C12 C7 C8 C9 -1.0(3) . . . . ?
Cl C7 C8 C9 175.20(14) . . . . ?
C12 C7 C8 C13 178.95(19) . . . . ?
Cl C7 C8 C13 -4.9(2) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C13 C8 C9 C10 -179.9(2) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 C14 -179.6(2) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C14 C10 C11 C12 179.2(2) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
Cl C7 C12 C11 -175.51(15) . . . . ?
C8 C7 C12 C15 -179.1(2) . . . . ?
Cl C7 C12 C15 4.8(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C12 C15 -179.7(2) . . . . ?
C21 C16 C17 C18 -1.3(2) . . . . ?
B C16 C17 C18 -175.89(14) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C16 C17 C18 C22 179.86(16) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C22 C18 C19 C20 -179.04(16) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C19 C20 C23 -177.17(16) . . . . ?
C19 C20 C21 C16 -0.9(2) . . . . ?
C23 C20 C21 C16 176.13(16) . . . . ?
C17 C16 C21 C20 1.6(2) . . . . ?
B C16 C21 C20 176.15(14) . . . . ?
C19 C18 C22 F3 -13.8(3) . . . . ?
C17 C18 C22 F3 166.66(18) . . . . ?
C19 C18 C22 F2 -136.5(2) . . . . ?
C17 C18 C22 F2 44.0(3) . . . . ?
C19 C18 C22 F1 105.9(2) . . . . ?
C17 C18 C22 F1 -73.6(2) . . . . ?
C19 C20 C23 F51 42.4(9) . . . . ?
C21 C20 C23 F51 -134.7(9) . . . . ?
C19 C20 C23 F52 166.0(8) . . . . ?
C21 C20 C23 F52 -11.0(8) . . . . ?
C19 C20 C23 F6 -132.6(2) . . . . ?
C21 C20 C23 F6 50.3(3) . . . . ?
C19 C20 C23 F4 -7.2(3) . . . . ?
C21 C20 C23 F4 175.8(2) . . . . ?
C19 C20 C23 F5 110.8(2) . . . . ?
C21 C20 C23 F5 -66.3(2) . . . . ?
C19 C20 C23 F53 -75.0(8) . . . . ?
C21 C20 C23 F53 107.9(8) . . . . ?
C29 C24 C25 C26 -0.7(2) . . . . ?
B C24 C25 C26 -172.01(14) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C24 C25 C26 C30 176.67(14) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C30 C26 C27 C28 -175.76(14) . . . . ?
C26 C27 C28 C29 -1.1(2) . . . . ?
C26 C27 C28 C31 176.65(15) . . . . ?
C27 C28 C29 C24 0.6(2) . . . . ?
C31 C28 C29 C24 -177.13(15) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
B C24 C29 C28 171.51(14) . . . . ?
C25 C26 C30 F8 38.3(2) . . . . ?
C27 C26 C30 F8 -145.22(15) . . . . ?
C25 C26 C30 F9 159.71(15) . . . . ?
C27 C26 C30 F9 -23.8(2) . . . . ?
C25 C26 C30 F7 -81.06(19) . . . . ?
C27 C26 C30 F7 95.42(18) . . . . ?
C27 C28 C31 F11 127.00(18) . . . . ?
C29 C28 C31 F11 -55.2(2) . . . . ?
C27 C28 C31 F10 2.5(2) . . . . ?
C29 C28 C31 F10 -179.75(16) . . . . ?
C27 C28 C31 F12 -114.59(18) . . . . ?
C29 C28 C31 F12 63.2(2) . . . . ?
C37 C32 C33 C34 0.9(2) . . . . ?
B C32 C33 C34 174.04(15) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C33 C34 C38 -179.07(16) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C38 C34 C35 C36 178.11(16) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C34 C35 C36 C39 178.87(17) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C39 C36 C37 C32 -177.66(16) . . . . ?
C33 C32 C37 C36 -1.2(2) . . . . ?
B C32 C37 C36 -174.60(15) . . . . ?
C35 C34 C38 F14 109.6(2) . . . . ?
C33 C34 C38 F14 -71.0(3) . . . . ?
C35 C34 C38 F15 -16.5(3) . . . . ?
C33 C34 C38 F15 162.9(2) . . . . ?
C35 C34 C38 F13 -133.72(19) . . . . ?
C33 C34 C38 F13 45.6(2) . . . . ?
C37 C36 C39 F73 151.3(10) . . . . ?
C35 C36 C39 F73 -26.7(10) . . . . ?
C37 C36 C39 F18 -31.7(3) . . . . ?
C35 C36 C39 F18 150.4(2) . . . . ?
C37 C36 C39 F16 -156.21(19) . . . . ?
C35 C36 C39 F16 25.9(3) . . . . ?
C37 C36 C39 F71 24.2(8) . . . . ?
C35 C36 C39 F71 -153.7(8) . . . . ?
C37 C36 C39 F17 88.7(2) . . . . ?
C35 C36 C39 F17 -89.3(2) . . . . ?
C37 C36 C39 F72 -89.8(9) . . . . ?
C35 C36 C39 F72 92.3(9) . . . . ?
C45 C40 C41 C42 2.1(2) . . . . ?
B C40 C41 C42 175.17(14) . . . . ?
C40 C41 C42 C43 -0.8(2) . . . . ?
C40 C41 C42 C46 -177.65(15) . . . . ?
C41 C42 C43 C44 -0.9(2) . . . . ?
C46 C42 C43 C44 175.88(15) . . . . ?
C42 C43 C44 C45 1.2(2) . . . . ?
C42 C43 C44 C47 -176.18(16) . . . . ?
C43 C44 C45 C40 0.1(3) . . . . ?
C47 C44 C45 C40 177.55(16) . . . . ?
C41 C40 C45 C44 -1.8(2) . . . . ?
B C40 C45 C44 -175.02(14) . . . . ?
C43 C42 C46 F21 18.7(3) . . . . ?
C41 C42 C46 F21 -164.40(17) . . . . ?
C43 C42 C46 F19 -102.94(19) . . . . ?
C41 C42 C46 F19 73.9(2) . . . . ?
C43 C42 C46 F20 140.17(17) . . . . ?
C41 C42 C46 F20 -43.0(2) . . . . ?
C45 C44 C47 F62 -42.2(7) . . . . ?
C43 C44 C47 F62 135.2(7) . . . . ?
C45 C44 C47 F24 -94.9(3) . . . . ?
C43 C44 C47 F24 82.6(3) . . . . ?
C45 C44 C47 F63 80.8(11) . . . . ?
C43 C44 C47 F63 -101.7(11) . . . . ?
C45 C44 C47 F22 143.6(2) . . . . ?
C43 C44 C47 F22 -38.9(3) . . . . ?
C45 C44 C47 F23 25.3(3) . . . . ?
C43 C44 C47 F23 -157.2(2) . . . . ?
C45 C44 C47 F61 -158.3(7) . . . . ?
C43 C44 C47 F61 19.2(7) . . . . ?
C33 C32 B C24 32.2(2) . . . . ?
C37 C32 B C24 -154.94(14) . . . . ?
C33 C32 B C16 -91.14(16) . . . . ?
C37 C32 B C16 81.74(16) . . . . ?
C33 C32 B C40 147.54(14) . . . . ?
C37 C32 B C40 -39.58(18) . . . . ?
C29 C24 B C32 36.72(19) . . . . ?
C25 C24 B C32 -152.56(14) . . . . ?
C29 C24 B C16 155.50(13) . . . . ?
C25 C24 B C16 -33.78(19) . . . . ?
C29 C24 B C40 -82.86(16) . . . . ?
C25 C24 B C40 87.87(16) . . . . ?
C21 C16 B C32 -85.93(16) . . . . ?
C17 C16 B C32 88.27(16) . . . . ?
C21 C16 B C24 149.41(14) . . . . ?
C17 C16 B C24 -36.39(19) . . . . ?
C21 C16 B C40 33.65(19) . . . . ?
C17 C16 B C40 -152.15(14) . . . . ?
C41 C40 B C32 149.36(14) . . . . ?
C45 C40 B C32 -37.93(18) . . . . ?
C41 C40 B C24 -88.10(16) . . . . ?
C45 C40 B C24 84.61(16) . . . . ?
C41 C40 B C16 33.30(19) . . . . ?
C45 C40 B C16 -153.99(14) . . . . ?
F52 C23 F4 F51 -74.9(14) . . . . ?
F6 C23 F4 F51 -134.9(11) . . . . ?
F5 C23 F4 F51 -25.1(11) . . . . ?
F53 C23 F4 F51 -162.4(13) . . . . ?
C20 C23 F4 F51 97.3(11) . . . . ?
F51 C23 F4 F53 162.4(13) . . . . ?
F52 C23 F4 F53 87.6(11) . . . . ?
F6 C23 F4 F53 27.5(8) . . . . ?
F5 C23 F4 F53 137.3(8) . . . . ?
C20 C23 F4 F53 -100.3(8) . . . . ?
F51 C23 F5 F52 -149.2(13) . . . . ?
F6 C23 F5 F52 -15.9(9) . . . . ?
F4 C23 F5 F52 -129.4(9) . . . . ?
F53 C23 F5 F52 -65.4(13) . . . . ?
C20 C23 F5 F52 106.5(9) . . . . ?
F52 C23 F5 F51 149.2(13) . . . . ?
F6 C23 F5 F51 133.4(9) . . . . ?
F4 C23 F5 F51 19.8(9) . . . . ?
F53 C23 F5 F51 83.8(13) . . . . ?
C20 C23 F5 F51 -104.3(9) . . . . ?
F51 C23 F6 F53 -75.6(13) . . . . ?
F52 C23 F6 F53 -155.5(12) . . . . ?
F4 C23 F6 F53 -30.6(9) . . . . ?
F5 C23 F6 F53 -140.7(9) . . . . ?
C20 C23 F6 F53 97.9(9) . . . . ?
F51 C23 F6 F52 79.9(13) . . . . ?
F4 C23 F6 F52 124.8(9) . . . . ?
F5 C23 F6 F52 14.8(8) . . . . ?
F53 C23 F6 F52 155.5(12) . . . . ?
C20 C23 F6 F52 -106.6(9) . . . . ?
F18 C39 F16 F73 118.1(11) . . . . ?
F71 C39 F16 F73 65.0(14) . . . . ?
F17 C39 F16 F73 5.9(11) . . . . ?
F72 C39 F16 F73 148.1(15) . . . . ?
C36 C39 F16 F73 -114.5(11) . . . . ?
F73 C39 F16 F72 -148.1(15) . . . . ?
F18 C39 F16 F72 -30.0(10) . . . . ?
F71 C39 F16 F72 -83.1(13) . . . . ?
F17 C39 F16 F72 -142.2(10) . . . . ?
C36 C39 F16 F72 97.4(10) . . . . ?
F18 C39 F17 F73 -118.7(10) . . . . ?
F16 C39 F17 F73 -5.2(10) . . . . ?
F71 C39 F17 F73 -138.1(12) . . . . ?
F72 C39 F17 F73 -65.7(16) . . . . ?
C36 C39 F17 F73 116.7(10) . . . . ?
F73 C39 F17 F71 138.1(12) . . . . ?
F18 C39 F17 F71 19.4(8) . . . . ?
F16 C39 F17 F71 133.0(8) . . . . ?
F72 C39 F17 F71 72.5(15) . . . . ?
C36 C39 F17 F71 -105.2(8) . . . . ?
F73 C39 F18 F71 -81.3(12) . . . . ?
F16 C39 F18 F71 -131.0(9) . . . . ?
F17 C39 F18 F71 -21.6(9) . . . . ?
F72 C39 F18 F71 -163.9(14) . . . . ?
C36 C39 F18 F71 101.6(9) . . . . ?
F73 C39 F18 F72 82.6(13) . . . . ?
F16 C39 F18 F72 32.9(11) . . . . ?
F71 C39 F18 F72 163.9(14) . . . . ?
F17 C39 F18 F72 142.3(11) . . . . ?
C36 C39 F18 F72 -94.5(11) . . . . ?
F62 C47 F22 F61 -74.8(11) . . . . ?
F24 C47 F22 F61 -26.4(8) . . . . ?
F63 C47 F22 F61 -159.6(15) . . . . ?
F23 C47 F22 F61 -138.7(8) . . . . ?
C44 C47 F22 F61 97.9(8) . . . . ?
F62 C47 F22 F63 84.7(14) . . . . ?
F24 C47 F22 F63 133.2(13) . . . . ?
F23 C47 F22 F63 20.9(13) . . . . ?
F61 C47 F22 F63 159.6(15) . . . . ?
C44 C47 F22 F63 -102.5(13) . . . . ?
F62 C47 F23 F63 -153.7(15) . . . . ?
F24 C47 F23 F63 -135.5(14) . . . . ?
F22 C47 F23 F63 -22.7(14) . . . . ?
F61 C47 F23 F63 -73.9(16) . . . . ?
C44 C47 F23 F63 101.0(14) . . . . ?
F24 C47 F23 F62 18.1(7) . . . . ?
F63 C47 F23 F62 153.7(15) . . . . ?
F22 C47 F23 F62 130.9(7) . . . . ?
F61 C47 F23 F62 79.7(11) . . . . ?
C44 C47 F23 F62 -105.3(7) . . . . ?
F63 C47 F24 F62 -71.8(16) . . . . ?
F22 C47 F24 F62 -132.1(8) . . . . ?
F23 C47 F24 F62 -21.5(8) . . . . ?
F61 C47 F24 F62 -156.9(11) . . . . ?
C44 C47 F24 F62 102.6(8) . . . . ?
F62 C47 F24 F61 156.9(11) . . . . ?
F63 C47 F24 F61 85.1(15) . . . . ?
F22 C47 F24 F61 24.7(8) . . . . ?
F23 C47 F24 F61 135.4(8) . . . . ?
C44 C47 F24 F61 -100.6(8) . . . . ?
F53 F4 F51 C23 -18.4(14) . . . . ?
C23 F4 F51 F5 28.8(11) . . . . ?
F53 F4 F51 F5 10(2) . . . . ?
F52 C23 F51 F4 128.1(10) . . . . ?
F6 C23 F51 F4 70.1(13) . . . . ?
F5 C23 F51 F4 152.4(11) . . . . ?
F53 C23 F51 F4 16.2(12) . . . . ?
C20 C23 F51 F4 -103.4(8) . . . . ?
F52 C23 F51 F5 -24.3(10) . . . . ?
F6 C23 F51 F5 -82.3(10) . . . . ?
F4 C23 F51 F5 -152.4(11) . . . . ?
F53 C23 F51 F5 -136.3(8) . . . . ?
C20 C23 F51 F5 104.2(5) . . . . ?
F52 F5 F51 F4 -1(2) . . . . ?
C23 F5 F51 F4 -31.1(12) . . . . ?
F52 F5 F51 C23 29.6(12) . . . . ?
C23 F5 F52 F6 21.0(11) . . . . ?
F51 F5 F52 F6 -7(2) . . . . ?
F51 F5 F52 C23 -27.6(11) . . . . ?
F53 F6 F52 F5 5(2) . . . . ?
C23 F6 F52 F5 -21.7(12) . . . . ?
F53 F6 F52 C23 26.6(13) . . . . ?
F51 C23 F52 F5 28.5(11) . . . . ?
F6 C23 F52 F5 161.1(10) . . . . ?
F4 C23 F52 F5 74.4(10) . . . . ?
F53 C23 F52 F5 141.0(9) . . . . ?
C20 C23 F52 F5 -97.6(7) . . . . ?
F51 C23 F52 F6 -132.7(9) . . . . ?
F4 C23 F52 F6 -86.7(8) . . . . ?
F5 C23 F52 F6 -161.1(10) . . . . ?
F53 C23 F52 F6 -20.2(10) . . . . ?
C20 C23 F52 F6 101.3(6) . . . . ?
F52 F6 F53 C23 -25.6(12) . . . . ?
F52 F6 F53 F4 3.6(18) . . . . ?
C23 F6 F53 F4 29.2(7) . . . . ?
F51 C23 F53 F6 134.1(9) . . . . ?
F52 C23 F53 F6 20.7(10) . . . . ?
F4 C23 F53 F6 147.0(9) . . . . ?
F5 C23 F53 F6 67.1(11) . . . . ?
C20 C23 F53 F6 -104.9(5) . . . . ?
F51 C23 F53 F4 -12.9(10) . . . . ?
F52 C23 F53 F4 -126.3(8) . . . . ?
F6 C23 F53 F4 -147.0(9) . . . . ?
F5 C23 F53 F4 -79.9(10) . . . . ?
C20 C23 F53 F4 108.1(4) . . . . ?
F51 F4 F53 F6 -11(2) . . . . ?
C23 F4 F53 F6 -30.6(8) . . . . ?
F51 F4 F53 C23 19.3(15) . . . . ?
F63 F22 F61 F24 7(2) . . . . ?
C47 F22 F61 F24 27.8(8) . . . . ?
F63 F22 F61 C47 -20.9(15) . . . . ?
F62 F24 F61 F22 -3.5(18) . . . . ?
C47 F24 F61 F22 -28.8(8) . . . . ?
F62 F24 F61 C47 25.3(12) . . . . ?
F62 C47 F61 F22 132.7(7) . . . . ?
F24 C47 F61 F22 150.2(8) . . . . ?
F63 C47 F61 F22 18.0(13) . . . . ?
F23 C47 F61 F22 69.7(10) . . . . ?
C44 C47 F61 F22 -105.4(5) . . . . ?
F62 C47 F61 F24 -17.6(8) . . . . ?
F63 C47 F61 F24 -132.2(11) . . . . ?
F22 C47 F61 F24 -150.2(8) . . . . ?
F23 C47 F61 F24 -80.5(9) . . . . ?
C44 C47 F61 F24 104.4(4) . . . . ?
F61 F24 F62 C47 -24.6(11) . . . . ?
C47 F24 F62 F23 24.4(9) . . . . ?
F61 F24 F62 F23 -0.2(18) . . . . ?
F63 C47 F62 F24 135.2(12) . . . . ?
F22 C47 F62 F24 73.6(10) . . . . ?
F23 C47 F62 F24 156.4(9) . . . . ?
F61 C47 F62 F24 20.3(10) . . . . ?
C44 C47 F62 F24 -99.2(6) . . . . ?
F24 C47 F62 F23 -156.4(9) . . . . ?
F63 C47 F62 F23 -21.2(12) . . . . ?
F22 C47 F62 F23 -82.8(7) . . . . ?
F61 C47 F62 F23 -136.2(7) . . . . ?
C44 C47 F62 F23 104.4(4) . . . . ?
F63 F23 F62 F24 0(2) . . . . ?
C47 F23 F62 F24 -25.6(9) . . . . ?
F63 F23 F62 C47 26.1(15) . . . . ?
C47 F23 F63 F22 27.8(15) . . . . ?
F62 F23 F63 F22 3(3) . . . . ?
F62 F23 F63 C47 -24.7(14) . . . . ?
F61 F22 F63 F23 -7(3) . . . . ?
C47 F22 F63 F23 -28.8(16) . . . . ?
F61 F22 F63 C47 21.6(15) . . . . ?
F62 C47 F63 F23 24.2(14) . . . . ?
F24 C47 F63 F23 72.3(16) . . . . ?
F22 C47 F63 F23 153.5(15) . . . . ?
F61 C47 F63 F23 136.2(9) . . . . ?
C44 C47 F63 F23 -102.0(9) . . . . ?
F62 C47 F63 F22 -129.3(8) . . . . ?
F24 C47 F63 F22 -81.2(13) . . . . ?
F23 C47 F63 F22 -153.5(15) . . . . ?
F61 C47 F63 F22 -17.3(12) . . . . ?
C44 C47 F63 F22 104.5(8) . . . . ?
F72 F18 F71 F17 5(2) . . . . ?
C39 F18 F71 F17 24.2(9) . . . . ?
F72 F18 F71 C39 -19.3(16) . . . . ?
F73 F17 F71 F18 11.6(17) . . . . ?
C39 F17 F71 F18 -24.8(9) . . . . ?
F73 F17 F71 C39 36.4(10) . . . . ?
F73 C39 F71 F18 121.0(10) . . . . ?
F16 C39 F71 F18 78.2(9) . . . . ?
F17 C39 F71 F18 155.7(9) . . . . ?
F72 C39 F71 F18 13.4(11) . . . . ?
C36 C39 F71 F18 -102.3(6) . . . . ?
F73 C39 F71 F17 -34.8(10) . . . . ?
F18 C39 F71 F17 -155.7(9) . . . . ?
F16 C39 F71 F17 -77.6(9) . . . . ?
F72 C39 F71 F17 -142.3(10) . . . . ?
C36 C39 F71 F17 101.9(5) . . . . ?
F71 F18 F72 C39 19.2(16) . . . . ?
F71 F18 F72 F16 -11(2) . . . . ?
C39 F18 F72 F16 -30.7(9) . . . . ?
F73 C39 F72 F18 -121.1(10) . . . . ?
F16 C39 F72 F18 -144.3(11) . . . . ?
F71 C39 F72 F18 -12.8(11) . . . . ?
F17 C39 F72 F18 -70.3(14) . . . . ?
C36 C39 F72 F18 107.4(6) . . . . ?
F73 C39 F72 F16 23.3(11) . . . . ?
F18 C39 F72 F16 144.3(11) . . . . ?
F71 C39 F72 F16 131.5(8) . . . . ?
F17 C39 F72 F16 74.1(13) . . . . ?
C36 C39 F72 F16 -108.2(5) . . . . ?
F73 F16 F72 F18 0(2) . . . . ?
C39 F16 F72 F18 31.7(9) . . . . ?
F73 F16 F72 C39 -31.7(14) . . . . ?
C39 F16 F73 F17 -9.0(18) . . . . ?
F72 F16 F73 F17 22(3) . . . . ?
F72 F16 F73 C39 31.1(14) . . . . ?
F71 F17 F73 F16 -28(3) . . . . ?
C39 F17 F73 F16 9.3(18) . . . . ?
F71 F17 F73 C39 -37.2(10) . . . . ?
F18 C39 F73 F16 -84.7(10) . . . . ?
F71 C39 F73 F16 -136.9(9) . . . . ?
F17 C39 F73 F16 -173.0(13) . . . . ?
F72 C39 F73 F16 -28.7(13) . . . . ?
C36 C39 F73 F16 92.1(10) . . . . ?
F18 C39 F73 F17 88.4(8) . . . . ?
F16 C39 F73 F17 173.0(13) . . . . ?
F71 C39 F73 F17 36.2(10) . . . . ?
F72 C39 F73 F17 144.4(10) . . . . ?
C36 C39 F73 F17 -94.8(8) . . . . ?
C12 C7 Cl C1 -90.51(15) . . . . ?
C8 C7 Cl C1 92.92(15) . . . . ?
C6 C1 Cl C7 8.44(18) . . . . ?
C2 C1 Cl C7 -172.83(14) . . . . ?

# start Validation Reply Form
_vrf_PLAT213_up487               
;
PROBLEM: Atom F24 has ADP max/min Ratio ..... 5.2 prolat
RESPONSE: Three trifluoromethyl groups show considerable librations,
and are modelled with trigonal disordered CF3. The ADP's are
associated with this disorder or disorder model.
;
# end Validation Reply Form 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        
'Mesitylphenylchloronium tetra(3,5-ditrifluoromethylphenyl)borate'
_exptl_crystal_colour            colorless
####################################################################### 
# 
# 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_up490
_database_code_depnum_ccdc_archive 'CCDC 2124113'
loop_
_audit_author_name
_audit_author_address
'Edward Valente'
;The University of Portland
United States of America
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_audit_creation_date             2021-11-20T18:01:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C47 H28 B Br F24'
_chemical_formula_weight         1139.41

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4957(7)
_cell_length_b                   12.7882(9)
_cell_length_c                   15.4855(8)
_cell_angle_alpha                79.453(5)
_cell_angle_beta                 83.941(5)
_cell_angle_gamma                69.043(6)
_cell_volume                     2269.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7294
_cell_measurement_theta_min      2.1360
_cell_measurement_theta_max      31.9360

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

_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1132
_exptl_crystal_description       prism
_exptl_crystal_color             colorless
_exptl_crystal_size_min          0.223
_exptl_cyrstal_size_mid          0.601
_exptl_crystal_size_max          0.800

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

_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 3 CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        <2%
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_number            25944
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         32.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.906
_reflns_Friedel_coverage         0
_reflns_number_total             14632
_reflns_number_gt                12427
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+1.9868P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14632
_refine_ls_number_parameters     683
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
_refine_constraints              
;
Two of the trifluoromethyl groups have large librations which were modelled
with two trigonal sets of three fluorines, minor component 0.12 occupancy. C-F
distances were constrained to 1.322 A; and F...F distances were constrained 
to 2.13 A.  12 restraints in all. 
;

#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 '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
C1 C 2.06785(17) 0.36849(19) 0.75386(13) 0.0190(4) Uani 1 1 d . . . . .
C2 C 2.0490(2) 0.3269(2) 0.83989(15) 0.0271(5) Uani 1 1 d . . . . .
H2 H 2.006701 0.276982 0.855738 0.033 Uiso 1 1 calc R U . . .
C3 C 2.0952(2) 0.3617(3) 0.90311(15) 0.0306(5) Uani 1 1 d . . . . .
H3 H 2.084405 0.335447 0.963721 0.037 Uiso 1 1 calc R U . . .
C4 C 2.1565(2) 0.4341(2) 0.87808(17) 0.0294(5) Uani 1 1 d . . . . .
H4 H 2.187498 0.45731 0.9216 0.035 Uiso 1 1 calc R U . . .
C5 C 2.1731(2) 0.4730(2) 0.79020(17) 0.0290(5) Uani 1 1 d . . . . .
H5 H 2.215552 0.522737 0.773948 0.035 Uiso 1 1 calc R U . . .
C6 C 2.1284(2) 0.4403(2) 0.72496(15) 0.0242(4) Uani 1 1 d . . . . .
H6 H 2.13922 0.466061 0.664244 0.029 Uiso 1 1 calc R U . . .
C7 C 1.94104(18) 0.21576(18) 0.72011(14) 0.0192(4) Uani 1 1 d . . . . .
C8 C 1.82841(18) 0.25449(18) 0.75289(16) 0.0227(4) Uani 1 1 d . . . . .
C9 C 1.7833(2) 0.1704(2) 0.78838(19) 0.0293(5) Uani 1 1 d . . . . .
H9 H 1.706886 0.191683 0.812698 0.035 Uiso 1 1 calc R U . . .
C10 C 1.8463(2) 0.0562(2) 0.78938(19) 0.0316(5) Uani 1 1 d . . . . .
C11 C 1.9588(2) 0.0242(2) 0.75648(18) 0.0311(5) Uani 1 1 d . . . . .
H11 H 2.001821 -0.054247 0.758533 0.037 Uiso 1 1 calc R U . . .
C12 C 2.0110(2) 0.10270(19) 0.72059(15) 0.0235(4) Uani 1 1 d . . . . .
C13 C 1.7582(2) 0.3776(2) 0.7523(2) 0.0366(6) Uani 1 1 d . . . . .
H13A H 1.800869 0.413785 0.778853 0.055 Uiso 1 1 calc R U . . .
H13B H 1.685801 0.384263 0.786159 0.055 Uiso 1 1 calc R U . . .
H13C H 1.74197 0.415028 0.691604 0.055 Uiso 1 1 calc R U . . .
C14 C 1.7929(3) -0.0318(3) 0.8265(3) 0.0500(8) Uani 1 1 d . . . . .
H14A H 1.776682 -0.06345 0.778347 0.075 Uiso 1 1 calc R U . . .
H14B H 1.721189 0.00319 0.859241 0.075 Uiso 1 1 calc R U . . .
H14C H 1.845894 -0.092558 0.86599 0.075 Uiso 1 1 calc R U . . .
C15 C 2.1332(2) 0.0661(3) 0.68586(19) 0.0347(6) Uani 1 1 d . . . . .
H15A H 2.135692 0.091258 0.622213 0.052 Uiso 1 1 calc R U . . .
H15B H 2.167422 -0.016692 0.698242 0.052 Uiso 1 1 calc R U . . .
H15C H 2.176352 0.099923 0.714431 0.052 Uiso 1 1 calc R U . . .
C16 C 1.56010(15) 0.41976(15) 0.25244(12) 0.0120(3) Uani 1 1 d . . . . .
C17 C 1.54927(17) 0.48431(16) 0.31933(12) 0.0154(3) Uani 1 1 d . . . . .
H17 H 1.551834 0.448534 0.378902 0.018 Uiso 1 1 calc R U . . .
C18 C 1.53495(18) 0.59871(17) 0.30090(13) 0.0182(4) Uani 1 1 d . . . . .
C19 C 1.53056(18) 0.65491(17) 0.21498(14) 0.0180(4) Uani 1 1 d . . . . .
H19 H 1.522522 0.732828 0.202399 0.022 Uiso 1 1 calc R U . . .
C20 C 1.53833(16) 0.59327(16) 0.14807(13) 0.0151(3) Uani 1 1 d . . . . .
C21 C 1.55220(16) 0.47858(16) 0.16639(12) 0.0135(3) Uani 1 1 d . . . . .
H21 H 1.556428 0.439082 0.1191 0.016 Uiso 1 1 calc R U . . .
C22 C 1.5187(3) 0.6646(2) 0.37495(17) 0.0313(5) Uani 1 1 d D . . . .
C23 C 1.5264(2) 0.65115(18) 0.05475(14) 0.0219(4) Uani 1 1 d . . . . .
C24 C 1.43135(15) 0.29951(15) 0.28937(12) 0.0117(3) Uani 1 1 d . . . . .
C25 C 1.36824(16) 0.30514(16) 0.21756(12) 0.0137(3) Uani 1 1 d . . . . .
H25 H 1.407373 0.292181 0.162372 0.016 Uiso 1 1 calc R U . . .
C26 C 1.25049(16) 0.32907(16) 0.22494(12) 0.0144(3) Uani 1 1 d . . . . .
C27 C 1.18925(16) 0.34959(16) 0.30379(13) 0.0157(3) Uani 1 1 d . . . . .
H27 H 1.108741 0.365476 0.308879 0.019 Uiso 1 1 calc R U . . .
C28 C 1.25004(16) 0.34605(16) 0.37524(12) 0.0142(3) Uani 1 1 d . . . . .
C29 C 1.36807(16) 0.32116(16) 0.36825(12) 0.0140(3) Uani 1 1 d . . . . .
H29 H 1.406912 0.318786 0.418495 0.017 Uiso 1 1 calc R U . . .
C30 C 1.18737(18) 0.34057(19) 0.14463(14) 0.0199(4) Uani 1 1 d . . . . .
C31 C 1.18774(18) 0.3733(2) 0.46048(14) 0.0219(4) Uani 1 1 d . . . . .
C32 C 1.63436(15) 0.21185(15) 0.19999(12) 0.0129(3) Uani 1 1 d . . . . .
C33 C 1.61016(17) 0.11757(16) 0.18661(13) 0.0158(3) Uani 1 1 d . . . . .
H33 H 1.549211 0.099793 0.220469 0.019 Uiso 1 1 calc R U . . .
C34 C 1.67257(18) 0.04862(17) 0.12513(14) 0.0185(4) Uani 1 1 d . . . . .
C35 C 1.76275(18) 0.07125(18) 0.07444(14) 0.0204(4) Uani 1 1 d . . . . .
H35 H 1.805053 0.025051 0.03215 0.024 Uiso 1 1 calc R U . . .
C36 C 1.78876(17) 0.16371(18) 0.08781(13) 0.0181(4) Uani 1 1 d . . . . .
C37 C 1.72659(16) 0.23159(16) 0.14938(12) 0.0149(3) Uani 1 1 d . . . . .
H37 H 1.747526 0.293567 0.157327 0.018 Uiso 1 1 calc R U . . .
C38 C 1.6421(2) -0.0515(2) 0.11523(18) 0.0286(5) Uani 1 1 d . . . . .
C39 C 1.8809(2) 0.1962(2) 0.03257(16) 0.0255(4) Uani 1 1 d . . . . .
C40 C 1.64065(16) 0.22443(15) 0.36430(12) 0.0127(3) Uani 1 1 d . . . . .
C41 C 1.61884(17) 0.13900(16) 0.42603(13) 0.0156(3) Uani 1 1 d . . . . .
H41 H 1.553276 0.119891 0.42071 0.019 Uiso 1 1 calc R U . . .
C42 C 1.69115(18) 0.08118(17) 0.49528(13) 0.0187(4) Uani 1 1 d . . . . .
C43 C 1.78749(18) 0.10567(18) 0.50625(14) 0.0197(4) Uani 1 1 d . . . . .
H43 H 1.835353 0.067241 0.554291 0.024 Uiso 1 1 calc R U . . .
C44 C 1.81175(17) 0.18834(17) 0.44461(14) 0.0175(4) Uani 1 1 d . . . . .
C45 C 1.73968(17) 0.24625(16) 0.37562(13) 0.0157(3) Uani 1 1 d . . . . .
H45 H 1.758567 0.302762 0.334684 0.019 Uiso 1 1 calc R U . . .
C46 C 1.6636(2) -0.0098(2) 0.55884(17) 0.0299(5) Uani 1 1 d . . . . .
C47 C 1.9138(2) 0.2190(2) 0.45351(17) 0.0274(5) Uani 1 1 d D . . . .
B B 1.56621(17) 0.28759(17) 0.27673(13) 0.0119(3) Uani 1 1 d . . . . .
F1 F 1.5618(4) 0.6005(2) 0.44899(14) 0.0790(12) Uani 0.899(3) 1 d . . P . .
F2 F 1.5713(3) 0.7390(2) 0.36033(17) 0.0733(10) Uani 0.899(3) 1 d . . P . .
F3 F 1.4117(3) 0.7181(5) 0.3926(3) 0.134(2) Uani 0.899(3) 1 d . . P . .
F4 F 1.5426(2) 0.74953(15) 0.04161(12) 0.0514(5) Uani 1 1 d . . . . .
F5 F 1.59952(16) 0.58803(14) -0.00107(10) 0.0383(4) Uani 1 1 d . . . . .
F6 F 1.42276(15) 0.66984(18) 0.02632(12) 0.0477(5) Uani 1 1 d . . . . .
F7 F 1.16390(15) 0.44464(13) 0.09641(10) 0.0340(3) Uani 1 1 d . . . . .
F8 F 1.24688(12) 0.26714(12) 0.09078(9) 0.0254(3) Uani 1 1 d . . . . .
F9 F 1.08661(12) 0.32543(16) 0.16389(11) 0.0350(4) Uani 1 1 d . . . . .
F10 F 1.07473(13) 0.39633(18) 0.45847(11) 0.0399(4) Uani 1 1 d . . . . .
F11 F 1.19568(17) 0.46737(17) 0.48219(12) 0.0444(4) Uani 1 1 d . . . . .
F12 F 1.22696(16) 0.29309(17) 0.52831(10) 0.0458(5) Uani 1 1 d . . . . .
F13 F 1.53055(17) -0.02756(19) 0.1130(2) 0.0670(7) Uani 1 1 d . . . . .
F14 F 1.6907(2) -0.09710(18) 0.04416(14) 0.0581(6) Uani 1 1 d . . . . .
F15 F 1.6754(2) -0.13571(16) 0.18309(15) 0.0579(6) Uani 1 1 d . . . . .
F16 F 1.9444(2) 0.1206(2) -0.01619(19) 0.0727(8) Uani 1 1 d . . . . .
F17 F 1.83822(17) 0.29086(19) -0.02449(15) 0.0596(6) Uani 1 1 d . . . . .
F18 F 1.9495(2) 0.2197(3) 0.07879(14) 0.0697(8) Uani 1 1 d . . . . .
F19 F 1.6357(3) -0.08002(18) 0.51732(16) 0.0668(7) Uani 1 1 d . . . . .
F20 F 1.5716(3) 0.02660(19) 0.6076(2) 0.0999(13) Uani 1 1 d . . . . .
F21 F 1.7499(3) -0.0774(3) 0.6061(2) 0.1020(13) Uani 1 1 d . . . . .
F22 F 1.99490(18) 0.1377(2) 0.49977(18) 0.0557(7) Uani 0.899(3) 1 d . . P . .
F23 F 1.8867(2) 0.3039(2) 0.5015(2) 0.0681(9) Uani 0.899(3) 1 d . . P . .
F24 F 1.9588(2) 0.2523(3) 0.37960(15) 0.0739(11) Uani 0.899(3) 1 d . . P . .
F31 F 1.4565(14) 0.6347(13) 0.4411(9) 0.032(4) Uiso 0.101(3) 1 d D . P . .
F33 F 1.4659(15) 0.7744(10) 0.3478(11) 0.035(4) Uiso 0.101(3) 1 d D . P . .
F32 F 1.6148(13) 0.655(2) 0.4045(16) 0.070(7) Uiso 0.101(3) 1 d D . P . .
F41 F 1.9050(14) 0.3234(10) 0.4153(10) 0.035(4) Uiso 0.101(3) 1 d D . P . .
F43 F 1.9499(16) 0.2070(15) 0.5282(8) 0.042(4) Uiso 0.101(3) 1 d D . P . .
F42 F 2.0061(15) 0.1512(15) 0.4069(12) 0.052(5) Uiso 0.101(3) 1 d D . P . .
Br Br 2.00248(2) 0.32891(2) 0.66116(2) 0.02232(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.370(3) . ?
C1 C6 1.375(3) . ?
C1 Br 1.948(2) . ?
C2 C3 1.398(3) . ?
C2 H2 0.95 . ?
C3 C4 1.381(4) . ?
C3 H3 0.95 . ?
C4 C5 1.382(4) . ?
C4 H4 0.95 . ?
C5 C6 1.396(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.388(3) . ?
C7 C12 1.396(3) . ?
C7 Br 1.918(2) . ?
C8 C9 1.389(3) . ?
C8 C13 1.502(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.95 . ?
C10 C11 1.385(4) . ?
C10 C14 1.504(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.95 . ?
C12 C15 1.499(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.400(3) . ?
C16 C17 1.406(3) . ?
C16 B 1.639(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.95 . ?
C18 C19 1.388(3) . ?
C18 C22 1.500(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.95 . ?
C20 C21 1.392(3) . ?
C20 C23 1.494(3) . ?
C21 H21 0.95 . ?
C22 F32 1.288(14) . ?
C22 F3 1.291(4) . ?
C22 F31 1.304(12) . ?
C22 F2 1.313(4) . ?
C22 F1 1.322(3) . ?
C22 F33 1.327(12) . ?
C23 F4 1.321(3) . ?
C23 F6 1.338(3) . ?
C23 F5 1.340(3) . ?
C24 C29 1.399(3) . ?
C24 C25 1.407(2) . ?
C24 B 1.631(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.95 . ?
C26 C27 1.386(3) . ?
C26 C30 1.499(3) . ?
C27 C28 1.392(3) . ?
C27 H27 0.95 . ?
C28 C29 1.390(3) . ?
C28 C31 1.492(3) . ?
C29 H29 0.95 . ?
C30 F9 1.336(3) . ?
C30 F8 1.337(2) . ?
C30 F7 1.348(3) . ?
C31 F12 1.323(3) . ?
C31 F10 1.338(3) . ?
C31 F11 1.346(3) . ?
C32 C37 1.397(3) . ?
C32 C33 1.398(3) . ?
C32 B 1.641(3) . ?
C33 C34 1.397(3) . ?
C33 H33 0.95 . ?
C34 C35 1.390(3) . ?
C34 C38 1.497(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.95 . ?
C36 C37 1.389(3) . ?
C36 C39 1.495(3) . ?
C37 H37 0.95 . ?
C38 F13 1.319(3) . ?
C38 F14 1.327(3) . ?
C38 F15 1.340(3) . ?
C39 F16 1.314(3) . ?
C39 F18 1.315(3) . ?
C39 F17 1.333(3) . ?
C40 C45 1.397(3) . ?
C40 C41 1.399(3) . ?
C40 B 1.638(3) . ?
C41 C42 1.396(3) . ?
C41 H41 0.95 . ?
C42 C43 1.382(3) . ?
C42 C46 1.496(3) . ?
C43 C44 1.385(3) . ?
C43 H43 0.95 . ?
C44 C45 1.392(3) . ?
C44 C47 1.488(3) . ?
C45 H45 0.95 . ?
C46 F20 1.292(4) . ?
C46 F21 1.309(3) . ?
C46 F19 1.350(4) . ?
C47 F43 1.248(12) . ?
C47 F24 1.290(3) . ?
C47 F22 1.322(3) . ?
C47 F41 1.328(12) . ?
C47 F23 1.352(3) . ?
C47 F42 1.393(13) . ?
F1 F32 1.21(2) . ?
F1 F31 1.241(16) . ?
F2 F32 1.14(2) . ?
F2 F33 1.255(17) . ?
F3 F31 1.176(15) . ?
F3 F33 1.234(16) . ?
F22 F43 1.015(17) . ?
F22 F42 1.415(18) . ?
F23 F43 1.229(17) . ?
F23 F41 1.324(16) . ?
F24 F41 1.119(15) . ?
F24 F42 1.226(17) . ?

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 C6 125.7(2) . . ?
C2 C1 Br 119.52(17) . . ?
C6 C1 Br 114.76(16) . . ?
C1 C2 C3 116.4(2) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.0(2) . . ?
C1 C6 H6 122 . . ?
C5 C6 H6 122 . . ?
C8 C7 C12 126.3(2) . . ?
C8 C7 Br 116.58(16) . . ?
C12 C7 Br 116.94(17) . . ?
C7 C8 C9 115.2(2) . . ?
C7 C8 C13 123.9(2) . . ?
C9 C8 C13 120.9(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 C14 120.5(3) . . ?
C9 C10 C14 120.2(3) . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 114.7(2) . . ?
C11 C12 C15 121.5(2) . . ?
C7 C12 C15 123.8(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 115.99(17) . . ?
C21 C16 B 123.05(16) . . ?
C17 C16 B 120.58(16) . . ?
C18 C17 C16 121.93(18) . . ?
C18 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
C17 C18 C19 121.25(18) . . ?
C17 C18 C22 119.7(2) . . ?
C19 C18 C22 119.03(19) . . ?
C20 C19 C18 117.68(18) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C19 C20 C21 121.17(18) . . ?
C19 C20 C23 119.98(18) . . ?
C21 C20 C23 118.80(18) . . ?
C20 C21 C16 121.94(17) . . ?
C20 C21 H21 119 . . ?
C16 C21 H21 119 . . ?
F32 C22 F3 135.7(12) . . ?
F32 C22 F31 107.7(12) . . ?
F3 C22 F31 53.9(7) . . ?
F32 C22 F2 52.1(11) . . ?
F3 C22 F2 107.6(3) . . ?
F31 C22 F2 133.4(7) . . ?
F32 C22 F1 55.1(11) . . ?
F3 C22 F1 106.6(4) . . ?
F31 C22 F1 56.4(7) . . ?
F2 C22 F1 103.1(3) . . ?
F32 C22 F33 106.4(12) . . ?
F3 C22 F33 56.2(7) . . ?
F31 C22 F33 106.8(9) . . ?
F2 C22 F33 56.7(8) . . ?
F1 C22 F33 136.4(8) . . ?
F32 C22 C18 112.2(12) . . ?
F3 C22 C18 112.1(2) . . ?
F31 C22 C18 113.0(7) . . ?
F2 C22 C18 113.5(2) . . ?
F1 C22 C18 113.2(2) . . ?
F33 C22 C18 110.3(8) . . ?
F4 C23 F6 107.4(2) . . ?
F4 C23 F5 106.7(2) . . ?
F6 C23 F5 104.2(2) . . ?
F4 C23 C20 113.71(19) . . ?
F6 C23 C20 111.47(19) . . ?
F5 C23 C20 112.66(18) . . ?
C29 C24 C25 115.99(16) . . ?
C29 C24 B 122.16(16) . . ?
C25 C24 B 121.22(16) . . ?
C26 C25 C24 121.95(17) . . ?
C26 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C27 C26 C25 121.28(17) . . ?
C27 C26 C30 119.35(17) . . ?
C25 C26 C30 119.24(17) . . ?
C26 C27 C28 117.57(17) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 121.28(17) . . ?
C29 C28 C31 118.80(17) . . ?
C27 C28 C31 119.88(17) . . ?
C28 C29 C24 121.93(17) . . ?
C28 C29 H29 119 . . ?
C24 C29 H29 119 . . ?
F9 C30 F8 106.90(18) . . ?
F9 C30 F7 106.14(18) . . ?
F8 C30 F7 106.12(18) . . ?
F9 C30 C26 112.75(18) . . ?
F8 C30 C26 112.89(17) . . ?
F7 C30 C26 111.55(17) . . ?
F12 C31 F10 108.2(2) . . ?
F12 C31 F11 105.0(2) . . ?
F10 C31 F11 103.89(19) . . ?
F12 C31 C28 113.76(18) . . ?
F10 C31 C28 112.94(18) . . ?
F11 C31 C28 112.27(19) . . ?
C37 C32 C33 115.86(17) . . ?
C37 C32 B 122.01(16) . . ?
C33 C32 B 121.91(16) . . ?
C34 C33 C32 122.21(19) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C33 120.81(19) . . ?
C35 C34 C38 120.16(19) . . ?
C33 C34 C38 119.0(2) . . ?
C36 C35 C34 117.64(18) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 H35 121.2 . . ?
C35 C36 C37 121.20(19) . . ?
C35 C36 C39 120.43(19) . . ?
C37 C36 C39 118.29(19) . . ?
C36 C37 C32 122.26(18) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
F13 C38 F14 107.6(2) . . ?
F13 C38 F15 104.9(3) . . ?
F14 C38 F15 105.4(2) . . ?
F13 C38 C34 112.8(2) . . ?
F14 C38 C34 113.6(2) . . ?
F15 C38 C34 112.0(2) . . ?
F16 C39 F18 108.1(2) . . ?
F16 C39 F17 104.6(2) . . ?
F18 C39 F17 103.9(2) . . ?
F16 C39 C36 114.3(2) . . ?
F18 C39 C36 113.0(2) . . ?
F17 C39 C36 112.07(19) . . ?
C45 C40 C41 115.84(17) . . ?
C45 C40 B 119.78(16) . . ?
C41 C40 B 124.03(16) . . ?
C42 C41 C40 121.55(18) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 C41 121.65(19) . . ?
C43 C42 C46 119.35(19) . . ?
C41 C42 C46 119.0(2) . . ?
C42 C43 C44 117.55(18) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
C43 C44 C45 120.89(19) . . ?
C43 C44 C47 119.91(19) . . ?
C45 C44 C47 119.16(19) . . ?
C44 C45 C40 122.49(18) . . ?
C44 C45 H45 118.8 . . ?
C40 C45 H45 118.8 . . ?
F20 C46 F21 111.3(3) . . ?
F20 C46 F19 100.6(3) . . ?
F21 C46 F19 104.0(3) . . ?
F20 C46 C42 114.2(2) . . ?
F21 C46 C42 113.6(2) . . ?
F19 C46 C42 111.8(2) . . ?
F43 C47 F24 126.6(9) . . ?
F43 C47 F22 46.4(8) . . ?
F24 C47 F22 108.9(3) . . ?
F43 C47 F41 106.1(10) . . ?
F24 C47 F41 50.6(7) . . ?
F22 C47 F41 132.3(7) . . ?
F43 C47 F23 56.3(8) . . ?
F24 C47 F23 106.5(3) . . ?
F22 C47 F23 101.8(2) . . ?
F41 C47 F23 59.2(7) . . ?
F43 C47 F42 104.7(10) . . ?
F24 C47 F42 54.2(8) . . ?
F22 C47 F42 62.8(8) . . ?
F41 C47 F42 103.0(10) . . ?
F23 C47 F42 140.9(9) . . ?
F43 C47 C44 119.3(9) . . ?
F24 C47 C44 114.1(2) . . ?
F22 C47 C44 113.6(2) . . ?
F41 C47 C44 114.0(7) . . ?
F23 C47 C44 111.0(2) . . ?
F42 C47 C44 108.1(9) . . ?
C24 B C40 114.33(15) . . ?
C24 B C16 102.87(14) . . ?
C40 B C16 110.37(14) . . ?
C24 B C32 112.50(14) . . ?
C40 B C32 104.31(14) . . ?
C16 B C32 112.73(15) . . ?
F32 F1 F31 117.5(10) . . ?
F32 F1 C22 61.0(8) . . ?
F31 F1 C22 61.1(6) . . ?
F32 F2 F33 121.7(11) . . ?
F32 F2 C22 62.8(8) . . ?
F33 F2 C22 62.2(6) . . ?
F31 F3 F33 122.4(9) . . ?
F31 F3 C22 63.6(6) . . ?
F33 F3 C22 63.4(6) . . ?
F43 F22 C47 63.0(7) . . ?
F43 F22 F42 118.1(10) . . ?
C47 F22 F42 61.1(6) . . ?
F43 F23 F41 107.5(9) . . ?
F43 F23 C47 57.6(6) . . ?
F41 F23 C47 59.5(6) . . ?
F41 F24 F42 130.5(10) . . ?
F41 F24 C47 66.5(7) . . ?
F42 F24 C47 67.2(8) . . ?
F3 F31 F1 120.1(10) . . ?
F3 F31 C22 62.5(6) . . ?
F1 F31 C22 62.5(6) . . ?
F3 F33 F2 115.3(10) . . ?
F3 F33 C22 60.4(6) . . ?
F2 F33 C22 61.1(6) . . ?
F2 F32 F1 122.8(13) . . ?
F2 F32 C22 65.1(8) . . ?
F1 F32 C22 63.9(8) . . ?
F24 F41 F23 120.0(10) . . ?
F24 F41 C47 63.0(6) . . ?
F23 F41 C47 61.3(6) . . ?
F22 F43 F23 135.0(12) . . ?
F22 F43 C47 70.6(8) . . ?
F23 F43 C47 66.1(7) . . ?
F24 F42 C47 58.6(6) . . ?
F24 F42 F22 107.0(9) . . ?
C47 F42 F22 56.2(6) . . ?
C7 Br C1 104.63(9) . . ?

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
C6 C1 C2 C3 0.4(4) . . . . ?
Br C1 C2 C3 -177.95(19) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
Br C1 C6 C5 178.01(18) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
Br C7 C8 C9 174.65(18) . . . . ?
C12 C7 C8 C13 178.6(3) . . . . ?
Br C7 C8 C13 -6.1(3) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C13 C8 C9 C10 179.8(3) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C8 C9 C10 C14 -178.5(3) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C14 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C10 C11 C12 C15 179.6(2) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
Br C7 C12 C11 -174.05(17) . . . . ?
C8 C7 C12 C15 -178.6(2) . . . . ?
Br C7 C12 C15 6.1(3) . . . . ?
C21 C16 C17 C18 -1.8(3) . . . . ?
B C16 C17 C18 -174.90(18) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C18 C22 177.3(2) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C22 C18 C19 C20 -175.8(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C20 C23 176.01(19) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C23 C20 C21 C16 -177.87(18) . . . . ?
C17 C16 C21 C20 2.1(3) . . . . ?
B C16 C21 C20 175.00(17) . . . . ?
C17 C18 C22 F32 84.5(12) . . . . ?
C19 C18 C22 F32 -98.1(12) . . . . ?
C17 C18 C22 F3 -96.3(4) . . . . ?
C19 C18 C22 F3 81.0(4) . . . . ?
C17 C18 C22 F31 -37.5(9) . . . . ?
C19 C18 C22 F31 139.8(9) . . . . ?
C17 C18 C22 F2 141.5(3) . . . . ?
C19 C18 C22 F2 -41.2(3) . . . . ?
C17 C18 C22 F1 24.3(4) . . . . ?
C19 C18 C22 F1 -158.3(3) . . . . ?
C17 C18 C22 F33 -157.0(9) . . . . ?
C19 C18 C22 F33 20.4(9) . . . . ?
C19 C20 C23 F4 18.8(3) . . . . ?
C21 C20 C23 F4 -163.9(2) . . . . ?
C19 C20 C23 F6 -102.8(2) . . . . ?
C21 C20 C23 F6 74.5(3) . . . . ?
C19 C20 C23 F5 140.4(2) . . . . ?
C21 C20 C23 F5 -42.3(3) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
B C24 C25 C26 -171.99(17) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C24 C25 C26 C30 176.42(18) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C30 C26 C27 C28 -175.45(18) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C26 C27 C28 C31 176.88(18) . . . . ?
C27 C28 C29 C24 0.6(3) . . . . ?
C31 C28 C29 C24 -177.29(18) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
B C24 C29 C28 171.34(17) . . . . ?
C27 C26 C30 F9 -25.2(3) . . . . ?
C25 C26 C30 F9 158.87(19) . . . . ?
C27 C26 C30 F8 -146.47(19) . . . . ?
C25 C26 C30 F8 37.6(3) . . . . ?
C27 C26 C30 F7 94.1(2) . . . . ?
C25 C26 C30 F7 -81.8(2) . . . . ?
C29 C28 C31 F12 -56.5(3) . . . . ?
C27 C28 C31 F12 125.6(2) . . . . ?
C29 C28 C31 F10 179.60(19) . . . . ?
C27 C28 C31 F10 1.7(3) . . . . ?
C29 C28 C31 F11 62.5(3) . . . . ?
C27 C28 C31 F11 -115.4(2) . . . . ?
C37 C32 C33 C34 -1.3(3) . . . . ?
B C32 C33 C34 -175.96(17) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C33 C34 C38 179.44(19) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C38 C34 C35 C36 -178.6(2) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C34 C35 C36 C39 -177.0(2) . . . . ?
C35 C36 C37 C32 -0.9(3) . . . . ?
C39 C36 C37 C32 175.94(19) . . . . ?
C33 C32 C37 C36 1.6(3) . . . . ?
B C32 C37 C36 176.25(17) . . . . ?
C35 C34 C38 F13 -136.1(3) . . . . ?
C33 C34 C38 F13 44.7(3) . . . . ?
C35 C34 C38 F14 -13.4(3) . . . . ?
C33 C34 C38 F14 167.4(2) . . . . ?
C35 C34 C38 F15 105.8(3) . . . . ?
C33 C34 C38 F15 -73.3(3) . . . . ?
C35 C36 C39 F16 -11.0(3) . . . . ?
C37 C36 C39 F16 172.2(2) . . . . ?
C35 C36 C39 F18 -135.2(3) . . . . ?
C37 C36 C39 F18 48.0(3) . . . . ?
C35 C36 C39 F17 107.8(3) . . . . ?
C37 C36 C39 F17 -69.1(3) . . . . ?
C45 C40 C41 C42 1.1(3) . . . . ?
B C40 C41 C42 174.27(18) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C40 C41 C42 C46 -179.6(2) . . . . ?
C41 C42 C43 C44 -1.5(3) . . . . ?
C46 C42 C43 C44 178.3(2) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
C42 C43 C44 C47 179.5(2) . . . . ?
C43 C44 C45 C40 -0.4(3) . . . . ?
C47 C44 C45 C40 -178.2(2) . . . . ?
C41 C40 C45 C44 -1.0(3) . . . . ?
B C40 C45 C44 -174.47(18) . . . . ?
C43 C42 C46 F20 112.6(3) . . . . ?
C41 C42 C46 F20 -67.7(4) . . . . ?
C43 C42 C46 F21 -16.6(4) . . . . ?
C41 C42 C46 F21 163.2(3) . . . . ?
C43 C42 C46 F19 -134.0(3) . . . . ?
C41 C42 C46 F19 45.8(3) . . . . ?
C43 C44 C47 F43 -28.0(10) . . . . ?
C45 C44 C47 F43 149.9(10) . . . . ?
C43 C44 C47 F24 149.5(3) . . . . ?
C45 C44 C47 F24 -32.6(4) . . . . ?
C43 C44 C47 F22 23.9(3) . . . . ?
C45 C44 C47 F22 -158.2(2) . . . . ?
C43 C44 C47 F41 -154.7(8) . . . . ?
C45 C44 C47 F41 23.2(9) . . . . ?
C43 C44 C47 F23 -90.1(3) . . . . ?
C45 C44 C47 F23 87.8(3) . . . . ?
C43 C44 C47 F42 91.4(9) . . . . ?
C45 C44 C47 F42 -90.7(9) . . . . ?
C29 C24 B C40 36.8(2) . . . . ?
C25 C24 B C40 -152.67(17) . . . . ?
C29 C24 B C16 -82.85(19) . . . . ?
C25 C24 B C16 87.65(19) . . . . ?
C29 C24 B C32 155.58(16) . . . . ?
C25 C24 B C32 -33.9(2) . . . . ?
C45 C40 B C24 -155.12(17) . . . . ?
C41 C40 B C24 32.0(2) . . . . ?
C45 C40 B C16 -39.7(2) . . . . ?
C41 C40 B C16 147.34(18) . . . . ?
C45 C40 B C32 81.6(2) . . . . ?
C41 C40 B C32 -91.3(2) . . . . ?
C21 C16 B C24 -88.1(2) . . . . ?
C17 C16 B C24 84.55(19) . . . . ?
C21 C16 B C40 149.55(17) . . . . ?
C17 C16 B C40 -37.8(2) . . . . ?
C21 C16 B C32 33.4(2) . . . . ?
C17 C16 B C32 -154.04(17) . . . . ?
C37 C32 B C24 149.28(17) . . . . ?
C33 C32 B C24 -36.4(2) . . . . ?
C37 C32 B C40 -86.3(2) . . . . ?
C33 C32 B C40 88.03(19) . . . . ?
C37 C32 B C16 33.5(2) . . . . ?
C33 C32 B C16 -152.21(17) . . . . ?
F3 C22 F1 F32 -134.6(14) . . . . ?
F31 C22 F1 F32 -155.3(16) . . . . ?
F2 C22 F1 F32 -21.4(14) . . . . ?
F33 C22 F1 F32 -76.6(17) . . . . ?
C18 C22 F1 F32 101.7(14) . . . . ?
F32 C22 F1 F31 155.3(16) . . . . ?
F3 C22 F1 F31 20.7(9) . . . . ?
F2 C22 F1 F31 133.9(9) . . . . ?
F33 C22 F1 F31 78.7(14) . . . . ?
C18 C22 F1 F31 -103.0(9) . . . . ?
F3 C22 F2 F32 134.8(15) . . . . ?
F31 C22 F2 F32 78.2(17) . . . . ?
F1 C22 F2 F32 22.3(15) . . . . ?
F33 C22 F2 F32 159.8(17) . . . . ?
C18 C22 F2 F32 -100.6(15) . . . . ?
F32 C22 F2 F33 -159.8(17) . . . . ?
F3 C22 F2 F33 -25.0(9) . . . . ?
F31 C22 F2 F33 -81.6(13) . . . . ?
F1 C22 F2 F33 -137.4(9) . . . . ?
C18 C22 F2 F33 99.7(9) . . . . ?
F32 C22 F3 F31 -78.0(17) . . . . ?
F2 C22 F3 F31 -131.4(9) . . . . ?
F1 C22 F3 F31 -21.3(9) . . . . ?
F33 C22 F3 F31 -156.6(13) . . . . ?
C18 C22 F3 F31 103.1(9) . . . . ?
F32 C22 F3 F33 78.5(17) . . . . ?
F31 C22 F3 F33 156.6(13) . . . . ?
F2 C22 F3 F33 25.2(9) . . . . ?
F1 C22 F3 F33 135.2(9) . . . . ?
C18 C22 F3 F33 -100.4(9) . . . . ?
F24 C47 F22 F43 123.0(12) . . . . ?
F41 C47 F22 F43 69.5(15) . . . . ?
F23 C47 F22 F43 10.7(12) . . . . ?
F42 C47 F22 F43 152.3(15) . . . . ?
C44 C47 F22 F43 -108.7(12) . . . . ?
F43 C47 F22 F42 -152.3(15) . . . . ?
F24 C47 F22 F42 -29.3(10) . . . . ?
F41 C47 F22 F42 -82.8(13) . . . . ?
F23 C47 F22 F42 -141.6(10) . . . . ?
C44 C47 F22 F42 99.0(10) . . . . ?
F24 C47 F23 F43 -123.4(11) . . . . ?
F22 C47 F23 F43 -9.3(10) . . . . ?
F41 C47 F23 F43 -141.9(13) . . . . ?
F42 C47 F23 F43 -70.3(16) . . . . ?
C44 C47 F23 F43 111.9(11) . . . . ?
F43 C47 F23 F41 141.9(13) . . . . ?
F24 C47 F23 F41 18.5(8) . . . . ?
F22 C47 F23 F41 132.6(9) . . . . ?
F42 C47 F23 F41 71.5(15) . . . . ?
C44 C47 F23 F41 -106.2(9) . . . . ?
F43 C47 F24 F41 -80.6(13) . . . . ?
F22 C47 F24 F41 -129.8(9) . . . . ?
F23 C47 F24 F41 -20.7(9) . . . . ?
F42 C47 F24 F41 -162.2(14) . . . . ?
C44 C47 F24 F41 102.1(9) . . . . ?
F43 C47 F24 F42 81.7(14) . . . . ?
F22 C47 F24 F42 32.5(11) . . . . ?
F41 C47 F24 F42 162.2(14) . . . . ?
F23 C47 F24 F42 141.6(11) . . . . ?
C44 C47 F24 F42 -95.6(11) . . . . ?
F33 F3 F31 F1 0(2) . . . . ?
C22 F3 F31 F1 25.4(10) . . . . ?
F33 F3 F31 C22 -24.9(13) . . . . ?
F32 F1 F31 F3 -1(2) . . . . ?
C22 F1 F31 F3 -25.4(10) . . . . ?
F32 F1 F31 C22 24.3(16) . . . . ?
F32 C22 F31 F3 134.2(12) . . . . ?
F2 C22 F31 F3 80.0(11) . . . . ?
F1 C22 F31 F3 155.3(10) . . . . ?
F33 C22 F31 F3 20.2(11) . . . . ?
C18 C22 F31 F3 -101.3(6) . . . . ?
F32 C22 F31 F1 -21.1(14) . . . . ?
F3 C22 F31 F1 -155.3(10) . . . . ?
F2 C22 F31 F1 -75.3(10) . . . . ?
F33 C22 F31 F1 -135.1(9) . . . . ?
C18 C22 F31 F1 103.4(6) . . . . ?
F31 F3 F33 F2 -3(2) . . . . ?
C22 F3 F33 F2 -28.0(9) . . . . ?
F31 F3 F33 C22 25.0(13) . . . . ?
F32 F2 F33 F3 7(2) . . . . ?
C22 F2 F33 F3 27.8(9) . . . . ?
F32 F2 F33 C22 -21.2(18) . . . . ?
F32 C22 F33 F3 -134.5(12) . . . . ?
F31 C22 F33 F3 -19.6(11) . . . . ?
F2 C22 F33 F3 -151.0(10) . . . . ?
F1 C22 F33 F3 -78.2(11) . . . . ?
C18 C22 F33 F3 103.5(6) . . . . ?
F32 C22 F33 F2 16.5(14) . . . . ?
F3 C22 F33 F2 151.0(10) . . . . ?
F31 C22 F33 F2 131.4(9) . . . . ?
F1 C22 F33 F2 72.8(11) . . . . ?
C18 C22 F33 F2 -105.4(6) . . . . ?
F33 F2 F32 F1 -8(3) . . . . ?
C22 F2 F32 F1 -28.8(17) . . . . ?
F33 F2 F32 C22 21.1(17) . . . . ?
F31 F1 F32 F2 5(3) . . . . ?
C22 F1 F32 F2 29.1(17) . . . . ?
F31 F1 F32 C22 -24.3(16) . . . . ?
F3 C22 F32 F2 -75.7(16) . . . . ?
F31 C22 F32 F2 -131.8(10) . . . . ?
F1 C22 F32 F2 -153.2(17) . . . . ?
F33 C22 F32 F2 -17.6(15) . . . . ?
C18 C22 F32 F2 103.2(9) . . . . ?
F3 C22 F32 F1 77.5(15) . . . . ?
F31 C22 F32 F1 21.4(14) . . . . ?
F2 C22 F32 F1 153.2(17) . . . . ?
F33 C22 F32 F1 135.6(10) . . . . ?
C18 C22 F32 F1 -103.6(9) . . . . ?
F42 F24 F41 F23 2(2) . . . . ?
C47 F24 F41 F23 23.5(10) . . . . ?
F42 F24 F41 C47 -21.7(17) . . . . ?
F43 F23 F41 F24 9.2(18) . . . . ?
C47 F23 F41 F24 -23.9(10) . . . . ?
F43 F23 F41 C47 33.1(11) . . . . ?
F43 C47 F41 F24 124.5(10) . . . . ?
F22 C47 F41 F24 79.6(10) . . . . ?
F23 C47 F41 F24 156.8(10) . . . . ?
F42 C47 F41 F24 14.7(12) . . . . ?
C44 C47 F41 F24 -102.2(7) . . . . ?
F43 C47 F41 F23 -32.3(11) . . . . ?
F24 C47 F41 F23 -156.8(10) . . . . ?
F22 C47 F41 F23 -77.2(9) . . . . ?
F42 C47 F41 F23 -142.1(9) . . . . ?
C44 C47 F41 F23 101.0(5) . . . . ?
C47 F22 F43 F23 -16.4(18) . . . . ?
F42 F22 F43 F23 11(3) . . . . ?
F42 F22 F43 C47 27.5(14) . . . . ?
F41 F23 F43 F22 -17(3) . . . . ?
C47 F23 F43 F22 17.0(19) . . . . ?
F41 F23 F43 C47 -33.9(11) . . . . ?
F24 C47 F43 F22 -81.4(11) . . . . ?
F41 C47 F43 F22 -133.9(10) . . . . ?
F23 C47 F43 F22 -167.4(14) . . . . ?
F42 C47 F43 F22 -25.3(14) . . . . ?
C44 C47 F43 F22 95.8(9) . . . . ?
F24 C47 F43 F23 86.0(10) . . . . ?
F22 C47 F43 F23 167.4(14) . . . . ?
F41 C47 F43 F23 33.5(11) . . . . ?
F42 C47 F43 F23 142.1(10) . . . . ?
C44 C47 F43 F23 -96.9(7) . . . . ?
F41 F24 F42 C47 21.6(17) . . . . ?
F41 F24 F42 F22 -8(2) . . . . ?
C47 F24 F42 F22 -29.7(8) . . . . ?
F43 C47 F42 F24 -124.8(10) . . . . ?
F22 C47 F42 F24 -145.2(10) . . . . ?
F41 C47 F42 F24 -14.0(11) . . . . ?
F23 C47 F42 F24 -70.7(14) . . . . ?
C44 C47 F42 F24 107.0(6) . . . . ?
F43 C47 F42 F22 20.4(11) . . . . ?
F24 C47 F42 F22 145.2(10) . . . . ?
F41 C47 F42 F22 131.2(8) . . . . ?
F23 C47 F42 F22 74.4(13) . . . . ?
C44 C47 F42 F22 -107.8(5) . . . . ?
F43 F22 F42 F24 3(2) . . . . ?
C47 F22 F42 F24 30.7(9) . . . . ?
F43 F22 F42 C47 -28.0(15) . . . . ?

# start Validation Reply Form
_vrf_PLAT213_up490               
;
PROBLEM: Atom F3 has ADP max/min Ratio ..... 5.3 prolat
RESPONSE: Two trifluoromethyl groups show considerable librations,
and are modelled with trigonal disordered CF3. The ADP's are
associated with this disorder or disorder model.
;
# end Validation Reply Form 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        
'Mesitylphenylbromonium tetra(3,5-ditrifluoromethylphenyl)borate'
_exptl_crystal_colour            colorless
####################################################################### 
# 
# 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_up492_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2124114'
loop_
_audit_author_name
_audit_author_address
'Edward Valente'
;The University of Portland
United States of America
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_audit_creation_date             2021-11-24T07:00:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C47 H28 B F24 I'
_chemical_formula_weight         1186.4

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5291(7)
_cell_length_b                   12.8808(8)
_cell_length_c                   15.7078(9)
_cell_angle_alpha                79.342(5)
_cell_angle_beta                 83.823(5)
_cell_angle_gamma                68.734(5)
_cell_volume                     2319.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11307
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      32.331

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

_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             1168
_exptl_crystal_description       prism
_exptl_crystal_color             yellow
_exptl_crystal_size_min          0.35
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_max          0.56

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

_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.87216
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      110(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0309
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0105111
_diffrn_orient_matrix_ub_12      -0.0214849
_diffrn_orient_matrix_ub_13      -0.0397501
_diffrn_orient_matrix_ub_21      -0.0423125
_diffrn_orient_matrix_ub_22      -0.0251498
_diffrn_orient_matrix_ub_23      0.0126304
_diffrn_orient_matrix_ub_31      -0.0423817
_diffrn_orient_matrix_ub_32      0.0499276
_diffrn_orient_matrix_ub_33      -0.0194054
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        <2%
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_number            23746
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         32.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.923
_reflns_Friedel_coverage         0
_reflns_number_total             23746
_reflns_number_gt                16836
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component "twin"; proabbly intergrowth, producing two 
reasonably well separable diffraction patterns.  Overlaps were disregarded.
The orientations of the two components were oriented differently, and on
merging the data domains gave a ragged inner resolution envelope. All data
were used. Merge scale factor was 0.28262. The structure is pseudo-isomorphous
with the Cl(+) and Br(+) compounds.  Refined to convergence. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23746
_refine_ls_number_parameters     715
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.157
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.876
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.149

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
_refine_constraints              
;
Two of the trifluoromethyl groups have large librations which were modelled
with two trigonal sets of three fluorines, major component 0.50 and 0.76
occupancy. C-F distances were constrained to 1.322 A; and F...F distances 
were constrained to 2.13 A.  30 restraints in all. 
;

#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.0759(3) 0.1324(3) 0.7336(2) 0.0238(6) Uani 1 1 d . . . . .
C2 C -0.0584(3) 0.1748(3) 0.6486(2) 0.0277(7) Uani 1 1 d . . . . .
H2 H -0.02234 0.229502 0.633441 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0953(3) 0.1346(3) 0.5860(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H -0.084013 0.161706 0.5265 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1485(3) 0.0554(3) 0.6087(3) 0.0342(8) Uani 1 1 d . . . . .
H4 H -0.172373 0.02771 0.564914 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1667(3) 0.0170(4) 0.6949(3) 0.0396(9) Uani 1 1 d . . . . .
H5 H -0.205035 -0.03574 0.710209 0.047 Uiso 1 1 calc R U . . .
C6 C -0.1293(3) 0.0549(3) 0.7602(2) 0.0316(8) Uani 1 1 d . . . . .
H6 H -0.140357 0.028356 0.81985 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0629(3) 0.2934(3) 0.7662(2) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.1729(3) 0.2441(3) 0.7301(2) 0.0221(6) Uani 1 1 d . . . . .
C9 C 0.2269(3) 0.3186(3) 0.6919(2) 0.0283(7) Uani 1 1 d . . . . .
H9 H 0.300839 0.289352 0.664886 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1779(3) 0.4345(3) 0.6912(2) 0.0306(8) Uani 1 1 d . . . . .
C11 C 0.0685(4) 0.4768(3) 0.7288(3) 0.0328(8) Uani 1 1 d . . . . .
H11 H 0.0344 0.555852 0.728431 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0072(3) 0.4091(3) 0.7666(2) 0.0278(7) Uani 1 1 d . . . . .
C13 C 0.2322(3) 0.1199(3) 0.7300(3) 0.0368(9) Uani 1 1 d . . . . .
H13A H 0.306607 0.106467 0.698407 0.055 Uiso 1 1 calc R U . . .
H13B H 0.184922 0.091283 0.701674 0.055 Uiso 1 1 calc R U . . .
H13C H 0.243881 0.080745 0.789865 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2414(5) 0.5113(4) 0.6529(3) 0.0534(13) Uani 1 1 d . . . . .
H14A H 0.198127 0.566602 0.605769 0.08 Uiso 1 1 calc R U . . .
H14B H 0.316938 0.467116 0.630039 0.08 Uiso 1 1 calc R U . . .
H14C H 0.250859 0.550697 0.697693 0.08 Uiso 1 1 calc R U . . .
C15 C -0.1130(3) 0.4592(4) 0.8058(3) 0.0441(11) Uani 1 1 d . . . . .
H15A H -0.112057 0.43832 0.86899 0.066 Uiso 1 1 calc R U . . .
H15B H -0.164603 0.429997 0.783097 0.066 Uiso 1 1 calc R U . . .
H15C H -0.140058 0.541528 0.790434 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5643(2) 0.1988(2) 0.20985(17) 0.0118(5) Uani 1 1 d . . . . .
C17 C 0.6274(2) 0.1985(2) 0.27827(18) 0.0144(5) Uani 1 1 d . . . . .
H17 H 0.588822 0.213902 0.332484 0.017 Uiso 1 1 calc R U . . .
C18 C 0.7458(2) 0.1761(2) 0.26912(19) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.8056(2) 0.1531(2) 0.1907(2) 0.0168(5) Uani 1 1 d . . . . .
H19 H 0.885567 0.139451 0.183758 0.02 Uiso 1 1 calc R U . . .
C20 C 0.7443(2) 0.1508(2) 0.12312(19) 0.0165(5) Uani 1 1 d . . . . .
C21 C 0.6264(2) 0.1732(2) 0.13253(18) 0.0146(5) Uani 1 1 d . . . . .
H21 H 0.587145 0.17098 0.084796 0.018 Uiso 1 1 calc R U . . .
C22 C 0.8104(3) 0.1723(3) 0.3451(2) 0.0247(7) Uani 1 1 d . . . . .
C23 C 0.8048(3) 0.1184(3) 0.0395(2) 0.0259(7) Uani 1 1 d . . . . .
C24 C 0.3555(2) 0.2715(2) 0.13688(18) 0.0130(5) Uani 1 1 d . . . . .
C25 C 0.3782(2) 0.3550(2) 0.07570(19) 0.0167(5) Uani 1 1 d . . . . .
H25 H 0.443601 0.373696 0.081091 0.02 Uiso 1 1 calc R U . . .
C26 C 0.3063(3) 0.4124(3) 0.0060(2) 0.0191(6) Uani 1 1 d . . . . .
C27 C 0.2101(3) 0.3880(2) -0.0039(2) 0.0196(6) Uani 1 1 d . . . . .
H27 H 0.16223 0.426174 -0.051259 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1853(3) 0.3068(2) 0.0570(2) 0.0187(6) Uani 1 1 d . . . . .
C29 C 0.2568(2) 0.2494(2) 0.12560(19) 0.0164(5) Uani 1 1 d . . . . .
H29 H 0.237995 0.193382 0.166092 0.02 Uiso 1 1 calc R U . . .
C30 C 0.3338(3) 0.5027(3) -0.0562(2) 0.0326(8) Uani 1 1 d . . . . .
C31 C 0.0816(3) 0.2792(3) 0.0505(3) 0.0307(8) Uani 1 1 d D . . . .
C32 C 0.4372(2) 0.0780(2) 0.25021(17) 0.0125(5) Uani 1 1 d . . . . .
C33 C 0.4442(2) 0.0219(2) 0.33595(18) 0.0136(5) Uani 1 1 d . . . . .
H33 H 0.439403 0.062575 0.381713 0.016 Uiso 1 1 calc R U . . .
C34 C 0.4582(2) -0.0927(2) 0.35584(19) 0.0156(5) Uani 1 1 d . . . . .
C35 C 0.4680(3) -0.1564(3) 0.2914(2) 0.0200(6) Uani 1 1 d . . . . .
H35 H 0.476249 -0.233793 0.305292 0.024 Uiso 1 1 calc R U . . .
C36 C 0.4654(3) -0.1033(3) 0.2058(2) 0.0205(6) Uani 1 1 d . . . . .
C37 C 0.4497(2) 0.0109(2) 0.18580(19) 0.0174(5) Uani 1 1 d . . . . .
H37 H 0.447391 0.044832 0.12662 0.021 Uiso 1 1 calc R U . . .
C38 C 0.4685(3) -0.1469(3) 0.4495(2) 0.0227(6) Uani 1 1 d . . . . .
C39 C 0.4843(4) -0.1725(3) 0.1354(3) 0.0389(10) Uani 1 1 d D . . . .
C40 C 0.3613(2) 0.2865(2) 0.29862(18) 0.0128(5) Uani 1 1 d . . . . .
C41 C 0.2698(2) 0.2669(2) 0.34983(18) 0.0140(5) Uani 1 1 d . . . . .
H41 H 0.249934 0.204444 0.343208 0.017 Uiso 1 1 calc R U . . .
C42 C 0.2065(2) 0.3358(2) 0.41038(19) 0.0169(5) Uani 1 1 d . . . . .
C43 C 0.2313(3) 0.4288(3) 0.4216(2) 0.0195(6) Uani 1 1 d . . . . .
H43 H 0.188858 0.475489 0.462924 0.023 Uiso 1 1 calc R U . . .
C44 C 0.3203(3) 0.4515(3) 0.3705(2) 0.0194(6) Uani 1 1 d . . . . .
C45 C 0.3834(2) 0.3822(2) 0.31009(19) 0.0160(5) Uani 1 1 d . . . . .
H45 H 0.443069 0.400678 0.275704 0.019 Uiso 1 1 calc R U . . .
C46 C 0.1154(3) 0.3032(3) 0.4652(2) 0.0223(6) Uani 1 1 d . . . . .
C47 C 0.3496(3) 0.5528(3) 0.3773(3) 0.0308(8) Uani 1 1 d . . . . .
F1 F 0.76062(19) 0.1939(2) -0.02941(14) 0.0415(6) Uani 1 1 d . . . . .
F2 F 0.8005(2) 0.0201(2) 0.02411(16) 0.0438(6) Uani 1 1 d . . . . .
F3 F 0.91703(17) 0.1022(2) 0.03753(15) 0.0400(6) Uani 1 1 d . . . . .
F4 F 0.90231(18) 0.2021(2) 0.32219(17) 0.0475(7) Uani 1 1 d . . . . .
F5 F 0.8498(2) 0.06667(19) 0.39017(16) 0.0444(6) Uani 1 1 d . . . . .
F6 F 0.74667(16) 0.23795(17) 0.40179(13) 0.0260(4) Uani 1 1 d . . . . .
F7 F 0.4439(2) 0.4745(3) -0.0804(2) 0.0641(9) Uani 1 1 d . . . . .
F8 F 0.2775(3) 0.5325(3) -0.1278(2) 0.0867(13) Uani 1 1 d . . . . .
F9 F 0.3102(5) 0.5944(2) -0.0231(2) 0.1092(18) Uani 1 1 d . . . . .
F10 F 0.0461(10) 0.2944(13) -0.0253(4) 0.092(5) Uani 0.500(14) 1 d D U P . .
F11 F -0.0107(5) 0.3471(8) 0.0923(10) 0.094(5) Uani 0.500(14) 1 d D . P . .
F12 F 0.0849(6) 0.1789(5) 0.0882(7) 0.056(3) Uani 0.500(14) 1 d D . P . .
F13 F 0.39290(19) -0.08293(18) 0.50258(13) 0.0346(5) Uani 1 1 d . . . . .
F14 F 0.57191(19) -0.1659(2) 0.47805(14) 0.0410(6) Uani 1 1 d . . . . .
F15 F 0.4537(3) -0.24599(19) 0.46319(16) 0.0501(7) Uani 1 1 d . . . . .
F16 F 0.4454(7) -0.1120(3) 0.0603(3) 0.055(2) Uani 0.769(19) 1 d D . P . .
F17 F 0.4297(8) -0.2444(5) 0.1513(3) 0.086(4) Uani 0.769(19) 1 d D . P . .
F18 F 0.5915(5) -0.2282(10) 0.1209(7) 0.122(6) Uani 0.769(19) 1 d D . P . .
F19 F 0.15892(19) 0.2063(2) 0.51955(16) 0.0400(6) Uani 1 1 d . . . . .
F20 F 0.0434(2) 0.2836(2) 0.41814(15) 0.0457(6) Uani 1 1 d . . . . .
F21 F 0.0520(2) 0.3787(2) 0.51479(19) 0.0503(7) Uani 1 1 d . . . . .
F22 F 0.2939(3) 0.6050(2) 0.44310(18) 0.0522(7) Uani 1 1 d . . . . .
F23 F 0.3188(3) 0.6324(2) 0.3068(2) 0.0644(9) Uani 1 1 d . . . . .
F24 F 0.4588(2) 0.5294(3) 0.3836(3) 0.0897(14) Uani 1 1 d . . . . .
I I -0.01753(2) 0.18378(2) 0.83483(2) 0.03450(9) Uani 1 1 d . . . . .
B B 0.4295(3) 0.2103(3) 0.2241(2) 0.0130(5) Uani 1 1 d . . . . .
F110 F 0.1081(6) 0.1992(10) -0.0027(10) 0.108(6) Uani 0.500(14) 1 d D . P . .
F111 F 0.0013(6) 0.3607(7) 0.0079(8) 0.073(4) Uani 0.500(14) 1 d D . P . .
F112 F 0.0422(10) 0.2380(14) 0.1181(5) 0.105(7) Uani 0.500(14) 1 d D . P . .
F116 F 0.539(4) -0.1380(18) 0.0659(13) 0.102(16) Uani 0.231(19) 1 d D . P . .
F118 F 0.549(3) -0.2752(11) 0.1578(12) 0.072(9) Uani 0.231(19) 1 d D . P . .
F117 F 0.3952(18) -0.176(3) 0.108(3) 0.21(3) Uani 0.231(19) 1 d D . P . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.372(5) . ?
C1 C6 1.375(5) . ?
C1 I 2.119(3) . ?
C2 C3 1.381(5) . ?
C2 H2 0.95 . ?
C3 C4 1.385(5) . ?
C3 H3 0.95 . ?
C4 C5 1.377(6) . ?
C4 H4 0.95 . ?
C5 C6 1.402(6) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.398(4) . ?
C7 C12 1.399(5) . ?
C7 I 2.099(3) . ?
C8 C9 1.382(5) . ?
C8 C13 1.500(5) . ?
C9 C10 1.391(5) . ?
C9 H9 0.95 . ?
C10 C11 1.388(6) . ?
C10 C14 1.491(5) . ?
C11 C12 1.378(6) . ?
C11 H11 0.95 . ?
C12 C15 1.518(5) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.396(4) . ?
C16 C17 1.399(4) . ?
C16 B 1.635(4) . ?
C17 C18 1.401(4) . ?
C17 H17 0.95 . ?
C18 C19 1.394(4) . ?
C18 C22 1.496(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.95 . ?
C20 C21 1.395(4) . ?
C20 C23 1.494(4) . ?
C21 H21 0.95 . ?
C22 F6 1.334(4) . ?
C22 F4 1.335(4) . ?
C22 F5 1.352(4) . ?
C23 F1 1.332(4) . ?
C23 F3 1.342(4) . ?
C23 F2 1.353(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.401(4) . ?
C24 B 1.644(4) . ?
C25 C26 1.409(4) . ?
C25 H25 0.95 . ?
C26 C27 1.381(4) . ?
C26 C30 1.491(5) . ?
C27 C28 1.380(4) . ?
C27 H27 0.95 . ?
C28 C29 1.394(4) . ?
C28 C31 1.485(4) . ?
C29 H29 0.95 . ?
C30 F9 1.301(5) . ?
C30 F8 1.314(4) . ?
C30 F7 1.325(5) . ?
C31 F112 1.234(8) . ?
C31 F10 1.272(6) . ?
C31 F111 1.296(6) . ?
C31 F12 1.305(7) . ?
C31 F11 1.360(7) . ?
C31 F110 1.371(7) . ?
C32 C33 1.401(4) . ?
C32 C37 1.410(4) . ?
C32 B 1.647(4) . ?
C33 C34 1.400(4) . ?
C33 H33 0.95 . ?
C34 C35 1.385(4) . ?
C34 C38 1.504(4) . ?
C35 C36 1.389(4) . ?
C35 H35 0.95 . ?
C36 C37 1.390(4) . ?
C36 C39 1.493(5) . ?
C37 H37 0.95 . ?
C38 F15 1.331(4) . ?
C38 F13 1.338(4) . ?
C38 F14 1.340(4) . ?
C39 F117 1.257(15) . ?
C39 F118 1.280(13) . ?
C39 F18 1.291(7) . ?
C39 F17 1.313(7) . ?
C39 F116 1.317(15) . ?
C39 F16 1.321(5) . ?
C40 C41 1.401(4) . ?
C40 C45 1.402(4) . ?
C40 B 1.633(4) . ?
C41 C42 1.400(4) . ?
C41 H41 0.95 . ?
C42 C43 1.387(4) . ?
C42 C46 1.491(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.95 . ?
C44 C45 1.401(4) . ?
C44 C47 1.503(4) . ?
C45 H45 0.95 . ?
C46 F21 1.331(4) . ?
C46 F19 1.340(4) . ?
C46 F20 1.341(4) . ?
C47 F24 1.301(5) . ?
C47 F22 1.330(4) . ?
C47 F23 1.345(5) . ?
F10 F111 1.035(11) . ?
F10 F110 1.200(12) . ?
F11 F111 1.305(12) . ?
F11 F112 1.323(14) . ?
F12 F112 0.932(14) . ?
F12 F110 1.420(14) . ?
F16 F116 1.10(4) . ?
F16 F117 1.29(4) . ?
F17 F117 1.00(4) . ?
F17 F118 1.41(3) . ?
F18 F118 1.01(2) . ?
F18 F116 1.32(3) . ?

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 C6 124.4(3) . . ?
C2 C1 I 120.5(2) . . ?
C6 C1 I 115.1(3) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C8 C7 C12 124.9(3) . . ?
C8 C7 I 117.0(2) . . ?
C12 C7 I 117.8(2) . . ?
C9 C8 C7 115.3(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 124.7(3) . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C14 120.6(4) . . ?
C9 C10 C14 121.3(4) . . ?
C12 C11 C10 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C7 115.7(3) . . ?
C11 C12 C15 121.1(4) . . ?
C7 C12 C15 123.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 116.2(2) . . ?
C21 C16 B 121.7(2) . . ?
C17 C16 B 121.5(2) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119 . . ?
C18 C17 H17 119 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 C22 119.1(3) . . ?
C17 C18 C22 120.0(3) . . ?
C20 C19 C18 117.6(2) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 C23 120.2(3) . . ?
C21 C20 C23 118.5(3) . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 119 . . ?
C16 C21 H21 119 . . ?
F6 C22 F4 107.2(3) . . ?
F6 C22 F5 105.9(3) . . ?
F4 C22 F5 106.0(3) . . ?
F6 C22 C18 113.4(2) . . ?
F4 C22 C18 113.0(3) . . ?
F5 C22 C18 110.8(3) . . ?
F1 C23 F3 107.4(3) . . ?
F1 C23 F2 105.2(3) . . ?
F3 C23 F2 104.8(3) . . ?
F1 C23 C20 113.2(3) . . ?
F3 C23 C20 112.8(3) . . ?
F2 C23 C20 112.7(3) . . ?
C25 C24 C29 116.2(2) . . ?
C25 C24 B 123.5(2) . . ?
C29 C24 B 120.0(2) . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 C30 120.1(3) . . ?
C25 C26 C30 118.9(3) . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 C31 120.4(3) . . ?
C29 C28 C31 118.8(3) . . ?
C28 C29 C24 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C24 C29 H29 118.9 . . ?
F9 C30 F8 106.3(4) . . ?
F9 C30 F7 104.6(4) . . ?
F8 C30 F7 106.3(4) . . ?
F9 C30 C26 112.3(3) . . ?
F8 C30 C26 113.3(3) . . ?
F7 C30 C26 113.4(3) . . ?
F112 C31 F10 126.4(5) . . ?
F112 C31 F111 111.0(7) . . ?
F10 C31 F111 47.5(5) . . ?
F112 C31 F12 43.0(6) . . ?
F10 C31 F12 107.3(6) . . ?
F111 C31 F12 130.6(5) . . ?
F112 C31 F11 61.1(7) . . ?
F10 C31 F11 102.4(7) . . ?
F111 C31 F11 58.8(6) . . ?
F12 C31 F11 101.9(6) . . ?
F112 C31 F110 104.4(7) . . ?
F10 C31 F110 53.8(6) . . ?
F111 C31 F110 100.5(6) . . ?
F12 C31 F110 64.0(6) . . ?
F11 C31 F110 140.0(5) . . ?
F112 C31 C28 117.0(4) . . ?
F10 C31 C28 116.4(4) . . ?
F111 C31 C28 113.4(4) . . ?
F12 C31 C28 116.0(4) . . ?
F11 C31 C28 111.0(4) . . ?
F110 C31 C28 108.6(4) . . ?
C33 C32 C37 115.8(3) . . ?
C33 C32 B 122.8(2) . . ?
C37 C32 B 121.0(2) . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 C38 120.5(3) . . ?
C33 C34 C38 118.0(3) . . ?
C34 C35 C36 117.9(3) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 C39 118.6(3) . . ?
C37 C36 C39 120.5(3) . . ?
C36 C37 C32 122.3(3) . . ?
C36 C37 H37 118.8 . . ?
C32 C37 H37 118.8 . . ?
F15 C38 F13 106.9(3) . . ?
F15 C38 F14 106.6(3) . . ?
F13 C38 F14 105.6(3) . . ?
F15 C38 C34 112.6(3) . . ?
F13 C38 C34 113.0(2) . . ?
F14 C38 C34 111.7(3) . . ?
F117 C39 F118 106.4(14) . . ?
F117 C39 F18 131.6(12) . . ?
F118 C39 F18 46.5(10) . . ?
F117 C39 F17 46(2) . . ?
F118 C39 F17 65.7(13) . . ?
F18 C39 F17 108.1(6) . . ?
F117 C39 F116 104.8(13) . . ?
F118 C39 F116 103.5(11) . . ?
F18 C39 F116 60.6(14) . . ?
F17 C39 F116 133.2(11) . . ?
F117 C39 F16 60(2) . . ?
F118 C39 F16 133.3(8) . . ?
F18 C39 F16 106.2(6) . . ?
F17 C39 F16 103.4(4) . . ?
F116 C39 F16 49.4(17) . . ?
F117 C39 C36 115.6(12) . . ?
F118 C39 C36 112.5(8) . . ?
F18 C39 C36 112.3(4) . . ?
F17 C39 C36 112.9(4) . . ?
F116 C39 C36 113.1(8) . . ?
F16 C39 C36 113.4(3) . . ?
C41 C40 C45 115.5(3) . . ?
C41 C40 B 122.1(2) . . ?
C45 C40 B 122.2(2) . . ?
C42 C41 C40 122.6(3) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 C46 121.0(3) . . ?
C41 C42 C46 118.1(3) . . ?
C42 C43 C44 117.8(3) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 C47 120.7(3) . . ?
C45 C44 C47 118.2(3) . . ?
C44 C45 C40 122.2(3) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
F21 C46 F19 105.7(3) . . ?
F21 C46 F20 107.4(3) . . ?
F19 C46 F20 104.4(3) . . ?
F21 C46 C42 114.1(3) . . ?
F19 C46 C42 112.0(2) . . ?
F20 C46 C42 112.5(3) . . ?
F24 C47 F22 108.4(3) . . ?
F24 C47 F23 106.0(4) . . ?
F22 C47 F23 104.3(3) . . ?
F24 C47 C44 113.0(3) . . ?
F22 C47 C44 113.1(3) . . ?
F23 C47 C44 111.4(3) . . ?
F111 F10 F110 133.0(9) . . ?
F111 F10 C31 67.4(5) . . ?
F110 F10 C31 67.3(6) . . ?
F111 F11 F112 105.1(7) . . ?
F111 F11 C31 58.2(5) . . ?
F112 F11 C31 54.7(5) . . ?
F112 F12 C31 64.4(7) . . ?
F112 F12 F110 120.9(9) . . ?
C31 F12 F110 60.2(5) . . ?
F116 F16 F117 116.6(15) . . ?
F116 F16 C39 65.1(9) . . ?
F117 F16 C39 57.5(11) . . ?
F117 F17 C39 64.2(13) . . ?
F117 F17 F118 114.0(17) . . ?
C39 F17 F118 56.0(7) . . ?
F118 F18 C39 66.2(10) . . ?
F118 F18 F116 121.6(17) . . ?
C39 F18 F116 60.7(11) . . ?
C7 I C1 102.23(12) . . ?
C40 B C16 113.0(2) . . ?
C40 B C24 104.7(2) . . ?
C16 B C24 113.3(2) . . ?
C40 B C32 112.6(2) . . ?
C16 B C32 102.8(2) . . ?
C24 B C32 110.7(2) . . ?
F10 F110 C31 58.9(4) . . ?
F10 F110 F12 104.5(7) . . ?
C31 F110 F12 55.7(5) . . ?
F10 F111 C31 65.0(5) . . ?
F10 F111 F11 122.2(8) . . ?
C31 F111 F11 63.0(5) . . ?
F12 F112 C31 72.6(8) . . ?
F12 F112 F11 132.5(11) . . ?
C31 F112 F11 64.2(6) . . ?
F16 F116 F18 119.3(17) . . ?
F16 F116 C39 65.5(14) . . ?
F18 F116 C39 58.7(7) . . ?
F18 F118 C39 67.4(9) . . ?
F18 F118 F17 120.2(14) . . ?
C39 F118 F17 58.3(10) . . ?
F17 F117 C39 70.1(14) . . ?
F17 F117 F16 128.2(18) . . ?
C39 F117 F16 62.4(13) . . ?

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
C6 C1 C2 C3 -1.3(5) . . . . ?
I C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
I C1 C6 C5 -178.6(3) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
I C7 C8 C9 -174.6(2) . . . . ?
C12 C7 C8 C13 179.8(3) . . . . ?
I C7 C8 C13 5.9(5) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C13 C8 C9 C10 -178.6(4) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C8 C9 C10 C14 177.1(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C14 C10 C11 C12 -178.6(4) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C10 C11 C12 C15 -179.0(3) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
I C7 C12 C11 173.2(2) . . . . ?
C8 C7 C12 C15 179.3(3) . . . . ?
I C7 C12 C15 -6.8(4) . . . . ?
C21 C16 C17 C18 1.3(4) . . . . ?
B C16 C17 C18 172.7(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C22 -177.7(3) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C22 C18 C19 C20 176.3(3) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C18 C19 C20 C23 -175.5(3) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C23 C20 C21 C16 176.9(3) . . . . ?
C17 C16 C21 C20 -1.3(4) . . . . ?
B C16 C21 C20 -172.7(2) . . . . ?
C19 C18 C22 F6 153.5(3) . . . . ?
C17 C18 C22 F6 -28.7(4) . . . . ?
C19 C18 C22 F4 31.3(4) . . . . ?
C17 C18 C22 F4 -150.9(3) . . . . ?
C19 C18 C22 F5 -87.5(4) . . . . ?
C17 C18 C22 F5 90.2(3) . . . . ?
C19 C20 C23 F1 -127.0(3) . . . . ?
C21 C20 C23 F1 55.9(4) . . . . ?
C19 C20 C23 F3 -4.7(4) . . . . ?
C21 C20 C23 F3 178.2(3) . . . . ?
C19 C20 C23 F2 113.7(3) . . . . ?
C21 C20 C23 F2 -63.3(4) . . . . ?
C29 C24 C25 C26 -0.8(4) . . . . ?
B C24 C25 C26 -174.2(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C24 C25 C26 C30 178.7(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C30 C26 C27 C28 -177.6(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C26 C27 C28 C31 178.6(3) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
C31 C28 C29 C24 -179.2(3) . . . . ?
C25 C24 C29 C28 0.4(4) . . . . ?
B C24 C29 C28 174.0(3) . . . . ?
C27 C26 C30 F9 104.6(4) . . . . ?
C25 C26 C30 F9 -73.8(5) . . . . ?
C27 C26 C30 F8 -15.8(5) . . . . ?
C25 C26 C30 F8 165.8(4) . . . . ?
C27 C26 C30 F7 -137.1(4) . . . . ?
C25 C26 C30 F7 44.5(5) . . . . ?
C27 C28 C31 F112 -155.7(10) . . . . ?
C29 C28 C31 F112 24.1(11) . . . . ?
C27 C28 C31 F10 28.3(10) . . . . ?
C29 C28 C31 F10 -151.9(9) . . . . ?
C27 C28 C31 F111 -24.4(8) . . . . ?
C29 C28 C31 F111 155.4(7) . . . . ?
C27 C28 C31 F12 155.9(6) . . . . ?
C29 C28 C31 F12 -24.2(7) . . . . ?
C27 C28 C31 F11 -88.4(8) . . . . ?
C29 C28 C31 F11 91.4(8) . . . . ?
C27 C28 C31 F110 86.4(8) . . . . ?
C29 C28 C31 F110 -93.7(8) . . . . ?
C37 C32 C33 C34 -2.5(4) . . . . ?
B C32 C33 C34 -175.8(2) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C32 C33 C34 C38 178.1(3) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C38 C34 C35 C36 -175.8(3) . . . . ?
C34 C35 C36 C37 -2.0(5) . . . . ?
C34 C35 C36 C39 175.6(3) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C39 C36 C37 C32 -176.8(3) . . . . ?
C33 C32 C37 C36 1.5(4) . . . . ?
B C32 C37 C36 174.9(3) . . . . ?
C35 C34 C38 F15 -18.3(4) . . . . ?
C33 C34 C38 F15 164.8(3) . . . . ?
C35 C34 C38 F13 -139.5(3) . . . . ?
C33 C34 C38 F13 43.7(4) . . . . ?
C35 C34 C38 F14 101.6(3) . . . . ?
C33 C34 C38 F14 -75.2(3) . . . . ?
C35 C36 C39 F117 93(3) . . . . ?
C37 C36 C39 F117 -89(3) . . . . ?
C35 C36 C39 F118 -29.3(17) . . . . ?
C37 C36 C39 F118 148.3(17) . . . . ?
C35 C36 C39 F18 -79.8(9) . . . . ?
C37 C36 C39 F18 97.8(9) . . . . ?
C35 C36 C39 F17 42.7(6) . . . . ?
C37 C36 C39 F17 -139.7(5) . . . . ?
C35 C36 C39 F116 -146(2) . . . . ?
C37 C36 C39 F116 32(2) . . . . ?
C35 C36 C39 F16 159.8(5) . . . . ?
C37 C36 C39 F16 -22.6(6) . . . . ?
C45 C40 C41 C42 -1.9(4) . . . . ?
B C40 C41 C42 -176.2(2) . . . . ?
C40 C41 C42 C43 0.8(4) . . . . ?
C40 C41 C42 C46 -176.4(3) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C46 C42 C43 C44 177.5(3) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C44 C47 178.1(3) . . . . ?
C43 C44 C45 C40 -0.8(5) . . . . ?
C47 C44 C45 C40 -179.3(3) . . . . ?
C41 C40 C45 C44 1.8(4) . . . . ?
B C40 C45 C44 176.2(3) . . . . ?
C43 C42 C46 F21 9.1(4) . . . . ?
C41 C42 C46 F21 -173.7(3) . . . . ?
C43 C42 C46 F19 -111.1(3) . . . . ?
C41 C42 C46 F19 66.1(4) . . . . ?
C43 C42 C46 F20 131.7(3) . . . . ?
C41 C42 C46 F20 -51.1(4) . . . . ?
C43 C44 C47 F24 132.4(4) . . . . ?
C45 C44 C47 F24 -49.0(5) . . . . ?
C43 C44 C47 F22 8.7(5) . . . . ?
C45 C44 C47 F22 -172.7(3) . . . . ?
C43 C44 C47 F23 -108.3(4) . . . . ?
C45 C44 C47 F23 70.2(4) . . . . ?
F112 C31 F10 F111 86.0(11) . . . . ?
F12 C31 F10 F111 129.7(7) . . . . ?
F11 C31 F10 F111 22.9(7) . . . . ?
F110 C31 F10 F111 167.0(9) . . . . ?
C28 C31 F10 F111 -98.5(7) . . . . ?
F112 C31 F10 F110 -81.1(11) . . . . ?
F111 C31 F10 F110 -167.0(9) . . . . ?
F12 C31 F10 F110 -37.3(7) . . . . ?
F11 C31 F10 F110 -144.2(7) . . . . ?
C28 C31 F10 F110 94.5(6) . . . . ?
F112 C31 F11 F111 -144.5(7) . . . . ?
F10 C31 F11 F111 -19.6(6) . . . . ?
F12 C31 F11 F111 -130.5(6) . . . . ?
F110 C31 F11 F111 -67.0(12) . . . . ?
C28 C31 F11 F111 105.4(5) . . . . ?
F10 C31 F11 F112 124.9(6) . . . . ?
F111 C31 F11 F112 144.5(7) . . . . ?
F12 C31 F11 F112 14.0(7) . . . . ?
F110 C31 F11 F112 77.5(12) . . . . ?
C28 C31 F11 F112 -110.1(5) . . . . ?
F10 C31 F12 F112 -125.3(9) . . . . ?
F111 C31 F12 F112 -77.0(11) . . . . ?
F11 C31 F12 F112 -18.1(8) . . . . ?
F110 C31 F12 F112 -158.3(9) . . . . ?
C28 C31 F12 F112 102.6(8) . . . . ?
F112 C31 F12 F110 158.3(9) . . . . ?
F10 C31 F12 F110 33.0(6) . . . . ?
F111 C31 F12 F110 81.3(9) . . . . ?
F11 C31 F12 F110 140.2(6) . . . . ?
C28 C31 F12 F110 -99.1(5) . . . . ?
F117 C39 F16 F116 -151.8(17) . . . . ?
F118 C39 F16 F116 -67(2) . . . . ?
F18 C39 F16 F116 -22.7(11) . . . . ?
F17 C39 F16 F116 -136.3(10) . . . . ?
C36 C39 F16 F116 101.1(10) . . . . ?
F118 C39 F16 F117 84.5(19) . . . . ?
F18 C39 F16 F117 129.1(14) . . . . ?
F17 C39 F16 F117 15.5(15) . . . . ?
F116 C39 F16 F117 151.8(17) . . . . ?
C36 C39 F16 F117 -107.1(14) . . . . ?
F118 C39 F17 F117 -151(2) . . . . ?
F18 C39 F17 F117 -131.1(18) . . . . ?
F116 C39 F17 F117 -65(2) . . . . ?
F16 C39 F17 F117 -18.8(19) . . . . ?
C36 C39 F17 F117 104.0(19) . . . . ?
F117 C39 F17 F118 151(2) . . . . ?
F18 C39 F17 F118 19.5(10) . . . . ?
F116 C39 F17 F118 86(2) . . . . ?
F16 C39 F17 F118 131.8(9) . . . . ?
C36 C39 F17 F118 -105.4(9) . . . . ?
F117 C39 F18 F118 -71(3) . . . . ?
F17 C39 F18 F118 -24.8(14) . . . . ?
F116 C39 F18 F118 -154.8(18) . . . . ?
F16 C39 F18 F118 -135.2(13) . . . . ?
C36 C39 F18 F118 100.4(13) . . . . ?
F117 C39 F18 F116 84(2) . . . . ?
F118 C39 F18 F116 154.8(18) . . . . ?
F17 C39 F18 F116 130.0(13) . . . . ?
F16 C39 F18 F116 19.7(14) . . . . ?
C36 C39 F18 F116 -104.8(12) . . . . ?
C41 C40 B C16 -149.3(2) . . . . ?
C45 C40 B C16 36.8(3) . . . . ?
C41 C40 B C24 87.0(3) . . . . ?
C45 C40 B C24 -86.9(3) . . . . ?
C41 C40 B C32 -33.4(3) . . . . ?
C45 C40 B C32 152.7(2) . . . . ?
C21 C16 B C40 -157.2(2) . . . . ?
C17 C16 B C40 31.9(3) . . . . ?
C21 C16 B C24 -38.4(4) . . . . ?
C17 C16 B C24 150.7(2) . . . . ?
C21 C16 B C32 81.2(3) . . . . ?
C17 C16 B C32 -89.8(3) . . . . ?
C25 C24 B C40 91.3(3) . . . . ?
C29 C24 B C40 -81.8(3) . . . . ?
C25 C24 B C16 -32.2(4) . . . . ?
C29 C24 B C16 154.7(3) . . . . ?
C25 C24 B C32 -147.0(3) . . . . ?
C29 C24 B C32 39.8(3) . . . . ?
C33 C32 B C40 -32.3(3) . . . . ?
C37 C32 B C40 154.7(2) . . . . ?
C33 C32 B C16 89.5(3) . . . . ?
C37 C32 B C16 -83.5(3) . . . . ?
C33 C32 B C24 -149.2(2) . . . . ?
C37 C32 B C24 37.9(3) . . . . ?
F111 F10 F110 C31 -16.5(11) . . . . ?
F111 F10 F110 F12 16.9(13) . . . . ?
C31 F10 F110 F12 33.3(5) . . . . ?
F112 C31 F110 F10 124.8(7) . . . . ?
F111 C31 F110 F10 9.7(7) . . . . ?
F12 C31 F110 F10 139.9(7) . . . . ?
F11 C31 F110 F10 62.9(13) . . . . ?
C28 C31 F110 F10 -109.6(5) . . . . ?
F112 C31 F110 F12 -15.1(6) . . . . ?
F10 C31 F110 F12 -139.9(7) . . . . ?
F111 C31 F110 F12 -130.2(6) . . . . ?
F11 C31 F110 F12 -77.0(12) . . . . ?
C28 C31 F110 F12 110.5(5) . . . . ?
F112 F12 F110 F10 -11.9(12) . . . . ?
C31 F12 F110 F10 -34.7(5) . . . . ?
F112 F12 F110 C31 22.9(9) . . . . ?
F110 F10 F111 C31 16.4(11) . . . . ?
F110 F10 F111 F11 -11.4(17) . . . . ?
C31 F10 F111 F11 -27.9(7) . . . . ?
F112 C31 F111 F10 -120.7(8) . . . . ?
F12 C31 F111 F10 -75.3(10) . . . . ?
F11 C31 F111 F10 -153.7(8) . . . . ?
F110 C31 F111 F10 -10.6(8) . . . . ?
C28 C31 F111 F10 105.1(6) . . . . ?
F112 C31 F111 F11 33.0(8) . . . . ?
F10 C31 F111 F11 153.7(8) . . . . ?
F12 C31 F111 F11 78.4(9) . . . . ?
F110 C31 F111 F11 143.0(6) . . . . ?
C28 C31 F111 F11 -101.2(5) . . . . ?
F112 F11 F111 F10 -1.0(11) . . . . ?
C31 F11 F111 F10 28.4(8) . . . . ?
F112 F11 F111 C31 -29.4(5) . . . . ?
F110 F12 F112 C31 -21.9(8) . . . . ?
C31 F12 F112 F11 25.1(10) . . . . ?
F110 F12 F112 F11 3.1(18) . . . . ?
F10 C31 F112 F12 75.5(12) . . . . ?
F111 C31 F112 F12 127.5(8) . . . . ?
F11 C31 F112 F12 159.7(9) . . . . ?
F110 C31 F112 F12 20.1(8) . . . . ?
C28 C31 F112 F12 -100.0(8) . . . . ?
F10 C31 F112 F11 -84.2(10) . . . . ?
F111 C31 F112 F11 -32.2(7) . . . . ?
F12 C31 F112 F11 -159.7(9) . . . . ?
F110 C31 F112 F11 -139.6(6) . . . . ?
C28 C31 F112 F11 100.3(5) . . . . ?
F111 F11 F112 F12 4.0(14) . . . . ?
C31 F11 F112 F12 -26.7(11) . . . . ?
F111 F11 F112 C31 30.7(5) . . . . ?
F117 F16 F116 F18 -2(2) . . . . ?
C39 F16 F116 F18 24.6(11) . . . . ?
F117 F16 F116 C39 -26.4(14) . . . . ?
F118 F18 F116 F16 1(2) . . . . ?
C39 F18 F116 F16 -26.3(10) . . . . ?
F118 F18 F116 C39 27.2(16) . . . . ?
F117 C39 F116 F16 25.0(18) . . . . ?
F118 C39 F116 F16 136.3(12) . . . . ?
F18 C39 F116 F16 154.8(13) . . . . ?
F17 C39 F116 F16 67.2(17) . . . . ?
C36 C39 F116 F16 -101.7(11) . . . . ?
F117 C39 F116 F18 -129.8(14) . . . . ?
F118 C39 F116 F18 -18.5(13) . . . . ?
F17 C39 F116 F18 -88(2) . . . . ?
F16 C39 F116 F18 -154.8(13) . . . . ?
C36 C39 F116 F18 103.5(6) . . . . ?
F116 F18 F118 C39 -25.8(14) . . . . ?
C39 F18 F118 F17 25.5(11) . . . . ?
F116 F18 F118 F17 0(2) . . . . ?
F117 C39 F118 F18 132.5(18) . . . . ?
F17 C39 F118 F18 154.0(14) . . . . ?
F116 C39 F118 F18 22.4(17) . . . . ?
F16 C39 F118 F18 68(2) . . . . ?
C36 C39 F118 F18 -100.0(11) . . . . ?
F117 C39 F118 F17 -21.5(18) . . . . ?
F18 C39 F118 F17 -154.0(14) . . . . ?
F116 C39 F118 F17 -131.6(13) . . . . ?
F16 C39 F118 F17 -85.6(15) . . . . ?
C36 C39 F118 F17 106.0(7) . . . . ?
F117 F17 F118 F18 1(3) . . . . ?
C39 F17 F118 F18 -27.9(13) . . . . ?
F117 F17 F118 C39 28.9(17) . . . . ?
F118 F17 F117 C39 -26.5(16) . . . . ?
C39 F17 F117 F16 24.2(18) . . . . ?
F118 F17 F117 F16 -2(3) . . . . ?
F118 C39 F117 F17 27.8(19) . . . . ?
F18 C39 F117 F17 73(3) . . . . ?
F116 C39 F117 F17 137.0(13) . . . . ?
F16 C39 F117 F17 159(2) . . . . ?
C36 C39 F117 F17 -97.9(14) . . . . ?
F118 C39 F117 F16 -131.0(10) . . . . ?
F18 C39 F117 F16 -85(2) . . . . ?
F17 C39 F117 F16 -159(2) . . . . ?
F116 C39 F117 F16 -21.8(13) . . . . ?
C36 C39 F117 F16 103.4(11) . . . . ?
F116 F16 F117 F17 3(3) . . . . ?
C39 F16 F117 F17 -26(2) . . . . ?
F116 F16 F117 C39 28.6(15) . . . . ?

# start Validation Reply Form
_vrf_PLAT211_up492_twin1_hklf5   
;
PROBLEM: ADP of Atom F117 is N.P.D. or (nearly) 2D . Please Check
RESPONSE: Two of the eight tifluoromethyl groups display considerable
libration which was modeled by disorderd trigonal fluorines. In this
model, disordered Fs were of occupancy 0.5 and 0.25, and given 
anisotropic librations (still quite smeared out) C-F
and F..F distances were constrained (30 contraints).
;
_vrf_PLAT213_up492_twin1_hklf5   
;
PROBLEM: Atom F18 has ADP max/min Ratio ..... 5.4 prolat
RESPONSE: Two of the eight tifluoromethyl groups display considerable
libration which was modeled by disorderd trigonal fluorines. In this
model, disordered Fs were of occupancy 0.5 and 0.25, and given 
anisotropic librations (still quite smeared out) C-F
and F..F distances were constrained (30 contraints)..
;
_vrf_PLAT215_up492_twin1_hklf5   
;
PROBLEM: Disordered F10 has ADP max/min Ratio ..... 22.7 Note
RESPONSE: Two of the eight tifluoromethyl groups display considerable
libration which was modeled by disorderd trigonal fluorines. In this
model, disordered Fs were of occupancy 0.5 and 0.25, and given 
anisotropic librations (still quite smeared out) C-F
and F..F distances were constrained (30 contraints).
;
_vrf_PLAT021_up492_twin1_hklf5   
;
PROBLEM: Ratio Unique / Expected Reflections too High ... 1.440
RESPONSE: Crystals were "twinned" or "multiple" but most of the
diffraction pattern was separable, overlaps disregarded. This
apparently allowed a more expansive data set to be obsereved.
;
_vrf_PLAT220_up492_twin1_hklf5   
;
PROBLEM: NonSolvent Resd 1 F Ueq(max)/Ueq(min) Range 7.7 Ratio
RESPONSE: Two of the eight tifluoromethyl groups display considerable
libration which was modeled by disorderd trigonal fluorines. In this
model, disordered Fs were of occupancy 0.5 and 0.25, and given 
anisotropic librations (still quite smeared out) C-F
and F..F distances were constrained (30 contraints).
;
# end Validation Reply Form 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        
'Mesitylphenyliodonium tetra(3,5-ditrifluoromethylphenyl)borate'
_exptl_crystal_colour            yellow
