# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_jt053_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1557688'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H10 B F15'
_chemical_formula_weight         594.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   6.1323(6)
_cell_length_b                   20.344(2)
_cell_length_c                   18.6285(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.478(5)
_cell_angle_gamma                90.00
_cell_volume                     2323.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3456
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20719
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.53
_reflns_number_total             5331
_reflns_number_gt                3357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5331
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F6 F 0.89117(18) 0.67159(7) 0.61260(6) 0.0248(3) Uani 1 1 d . . .
F10 F 0.20895(19) 0.75396(7) 0.53171(7) 0.0257(3) Uani 1 1 d . . .
F5 F 0.91296(19) 0.59536(7) 0.74807(7) 0.0264(3) Uani 1 1 d . . .
F1 F 0.23563(19) 0.59474(7) 0.62241(7) 0.0275(3) Uani 1 1 d . . .
F15 F 0.0652(2) 0.74135(7) 0.73670(7) 0.0296(3) Uani 1 1 d . . .
F9 F 0.3164(2) 0.72858(7) 0.39589(6) 0.0308(4) Uani 1 1 d . . .
F7 F 0.99007(19) 0.64234(7) 0.47691(7) 0.0317(4) Uani 1 1 d . . .
F11 F 0.6387(2) 0.84621(7) 0.61625(7) 0.0363(4) Uani 1 1 d . . .
F8 F 0.7076(2) 0.67252(8) 0.36798(6) 0.0344(4) Uani 1 1 d . . .
F4 F 1.0025(2) 0.47672(7) 0.69443(8) 0.0355(4) Uani 1 1 d . . .
F2 F 0.3312(2) 0.47664(7) 0.56661(8) 0.0388(4) Uani 1 1 d . . .
F3 F 0.7137(2) 0.41694(7) 0.60286(8) 0.0395(4) Uani 1 1 d . . .
F14 F -0.1306(2) 0.85752(9) 0.75233(8) 0.0458(4) Uani 1 1 d . . .
F12 F 0.4422(4) 0.96200(8) 0.63448(10) 0.0696(6) Uani 1 1 d . . .
F13 F 0.0554(3) 0.96824(9) 0.70113(10) 0.0715(6) Uani 1 1 d . . .
C11 C 0.5673(3) 0.59897(11) 0.68895(11) 0.0164(5) Uani 1 1 d . . .
C21 C 0.5415(3) 0.71100(11) 0.57827(11) 0.0164(5) Uani 1 1 d . . .
C31 C 0.3626(3) 0.78862(11) 0.67630(11) 0.0186(5) Uani 1 1 d . . .
C26 C 0.4045(3) 0.72586(11) 0.52004(12) 0.0179(5) Uani 1 1 d . . .
C1 C 0.5158(3) 0.66667(11) 0.71460(11) 0.0166(5) Uani 1 1 d . . .
C16 C 0.7624(3) 0.56639(12) 0.70513(11) 0.0189(5) Uani 1 1 d . . .
C36 C 0.1655(3) 0.79469(12) 0.71100(11) 0.0210(5) Uani 1 1 d . . .
C12 C 0.4258(3) 0.56631(12) 0.64173(12) 0.0192(5) Uani 1 1 d . . .
C22 C 0.7407(3) 0.68380(11) 0.56019(11) 0.0178(5) Uani 1 1 d . . .
C4 C 0.4298(3) 0.64685(12) 0.91316(11) 0.0214(5) Uani 1 1 d . . .
H4A H 0.4514 0.6935 0.9285 0.026 Uiso 1 1 calc R . .
C2 C 0.5163(3) 0.68020(11) 0.78541(11) 0.0184(5) Uani 1 1 d . . .
H2A H 0.4812 0.7241 0.7980 0.022 Uiso 1 1 calc R . .
C3 C 0.5652(3) 0.63478(12) 0.84637(11) 0.0215(5) Uani 1 1 d . . .
H3A H 0.7216 0.6389 0.8601 0.026 Uiso 1 1 calc R . .
H3B H 0.5399 0.5891 0.8299 0.026 Uiso 1 1 calc R . .
C25 C 0.4557(3) 0.71335(12) 0.45022(11) 0.0210(5) Uani 1 1 d . . .
C23 C 0.7983(3) 0.67006(12) 0.49107(12) 0.0204(5) Uani 1 1 d . . .
C24 C 0.6529(4) 0.68523(12) 0.43577(11) 0.0219(5) Uani 1 1 d . . .
C15 C 0.8113(3) 0.50617(12) 0.67712(12) 0.0238(5) Uani 1 1 d . . .
C32 C 0.4481(4) 0.84711(12) 0.65080(12) 0.0267(6) Uani 1 1 d . . .
C13 C 0.4729(4) 0.50630(12) 0.61273(12) 0.0244(5) Uani 1 1 d . . .
C14 C 0.6666(4) 0.47578(12) 0.63046(13) 0.0250(5) Uani 1 1 d . . .
C34 C 0.0605(4) 0.85423(14) 0.71902(12) 0.0316(6) Uani 1 1 d . . .
C5 C 0.1878(4) 0.63607(13) 0.89702(14) 0.0302(6) Uani 1 1 d . . .
H5A H 0.1054 0.6442 0.9405 0.045 Uiso 1 1 calc R . .
H5B H 0.1639 0.5907 0.8810 0.045 Uiso 1 1 calc R . .
H5C H 0.1384 0.6664 0.8591 0.045 Uiso 1 1 calc R . .
C6 C 0.5100(4) 0.60217(14) 0.97420(13) 0.0371(7) Uani 1 1 d . . .
H6A H 0.4230 0.6100 1.0167 0.056 Uiso 1 1 calc R . .
H6B H 0.6637 0.6117 0.9856 0.056 Uiso 1 1 calc R . .
H6C H 0.4947 0.5561 0.9594 0.056 Uiso 1 1 calc R . .
C35 C 0.1544(5) 0.91046(14) 0.69296(14) 0.0408(7) Uani 1 1 d . . .
C33 C 0.3502(5) 0.90706(13) 0.65907(14) 0.0393(7) Uani 1 1 d . . .
B1 B 0.4736(4) 0.72101(13) 0.65859(13) 0.0171(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F6 C22 1.349(2) . ?
F10 C26 1.351(2) . ?
F5 C16 1.342(2) . ?
F1 C12 1.343(2) . ?
F15 C36 1.342(3) . ?
F9 C25 1.344(2) . ?
F7 C23 1.337(2) . ?
F11 C32 1.349(3) . ?
F8 C24 1.340(2) . ?
F4 C15 1.348(2) . ?
F2 C13 1.349(2) . ?
F3 C14 1.337(3) . ?
F14 C34 1.342(3) . ?
F12 C33 1.338(3) . ?
F13 C35 1.333(3) . ?
C11 C12 1.388(3) . ?
C11 C16 1.394(3) . ?
C11 C1 1.494(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.391(3) . ?
C21 B1 1.576(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.391(3) . ?
C31 B1 1.574(3) . ?
C26 C25 1.370(3) . ?
C1 C2 1.348(3) . ?
C1 B1 1.537(3) . ?
C16 C15 1.368(3) . ?
C36 C34 1.382(3) . ?
C12 C13 1.369(3) . ?
C22 C23 1.373(3) . ?
C4 C5 1.522(3) . ?
C4 C6 1.527(3) . ?
C4 C3 1.533(3) . ?
C4 H4A 1.0000 . ?
C2 C3 1.489(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 C24 1.370(3) . ?
C23 C24 1.380(3) . ?
C15 C14 1.373(3) . ?
C32 C33 1.370(4) . ?
C13 C14 1.373(3) . ?
C34 C35 1.375(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C35 C33 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C16 115.4(2) . . ?
C12 C11 C1 120.67(18) . . ?
C16 C11 C1 123.79(18) . . ?
C26 C21 C22 114.54(19) . . ?
C26 C21 B1 122.97(19) . . ?
C22 C21 B1 122.43(18) . . ?
C32 C31 C36 115.0(2) . . ?
C32 C31 B1 120.5(2) . . ?
C36 C31 B1 124.1(2) . . ?
F10 C26 C25 117.24(18) . . ?
F10 C26 C21 119.23(19) . . ?
C25 C26 C21 123.53(19) . . ?
C2 C1 C11 120.4(2) . . ?
C2 C1 B1 120.9(2) . . ?
C11 C1 B1 118.62(18) . . ?
F5 C16 C15 117.81(18) . . ?
F5 C16 C11 119.6(2) . . ?
C15 C16 C11 122.59(19) . . ?
F15 C36 C34 116.8(2) . . ?
F15 C36 C31 120.4(2) . . ?
C34 C36 C31 122.8(2) . . ?
F1 C12 C13 117.96(19) . . ?
F1 C12 C11 119.2(2) . . ?
C13 C12 C11 122.84(19) . . ?
F6 C22 C23 116.99(18) . . ?
F6 C22 C21 119.13(18) . . ?
C23 C22 C21 123.85(19) . . ?
C5 C4 C6 110.8(2) . . ?
C5 C4 C3 111.22(18) . . ?
C6 C4 C3 109.77(19) . . ?
C5 C4 H4A 108.3 . . ?
C6 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C1 C2 C3 128.0(2) . . ?
C1 C2 H2A 116.0 . . ?
C3 C2 H2A 116.0 . . ?
C2 C3 C4 114.66(19) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
F9 C25 C26 121.02(19) . . ?
F9 C25 C24 119.69(19) . . ?
C26 C25 C24 119.29(19) . . ?
F7 C23 C22 121.32(19) . . ?
F7 C23 C24 120.13(19) . . ?
C22 C23 C24 118.54(19) . . ?
F8 C24 C25 120.60(19) . . ?
F8 C24 C23 119.2(2) . . ?
C25 C24 C23 120.21(19) . . ?
F4 C15 C16 120.3(2) . . ?
F4 C15 C14 119.7(2) . . ?
C16 C15 C14 120.03(19) . . ?
F11 C32 C33 117.0(2) . . ?
F11 C32 C31 119.4(2) . . ?
C33 C32 C31 123.6(2) . . ?
F2 C13 C12 120.8(2) . . ?
F2 C13 C14 119.4(2) . . ?
C12 C13 C14 119.9(2) . . ?
F3 C14 C15 120.3(2) . . ?
F3 C14 C13 120.4(2) . . ?
C15 C14 C13 119.3(2) . . ?
F14 C34 C35 120.0(2) . . ?
F14 C34 C36 120.6(3) . . ?
C35 C34 C36 119.4(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F13 C35 C33 120.2(3) . . ?
F13 C35 C34 119.8(3) . . ?
C33 C35 C34 120.0(2) . . ?
F12 C33 C32 121.0(3) . . ?
F12 C33 C35 119.8(3) . . ?
C32 C33 C35 119.2(3) . . ?
C1 B1 C31 123.53(19) . . ?
C1 B1 C21 120.5(2) . . ?
C31 B1 C21 115.99(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_JT058_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1557689'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H6 B F15 O'
_chemical_formula_weight         582.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1455(13)
_cell_length_b                   16.6200(17)
_cell_length_c                   18.0982(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4254.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5354
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.71

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21381
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4891
_reflns_number_gt                3585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+6.9254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4891
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F6 F 0.51415(12) 0.48007(9) 0.60982(9) 0.0375(4) Uani 1 1 d . . . . .
F5 F 0.42734(11) 0.45932(10) 0.74493(9) 0.0363(4) Uani 1 1 d . . . . .
F1 F 0.70684(12) 0.51793(11) 0.87721(10) 0.0418(4) Uani 1 1 d . . . . .
F7 F 0.37040(13) 0.48673(10) 0.51490(10) 0.0424(4) Uani 1 1 d . . . . .
F4 F 0.35754(12) 0.38524(11) 0.86391(10) 0.0432(4) Uani 1 1 d . . . . .
F11 F 0.43534(12) 0.63479(10) 0.79950(9) 0.0400(4) Uani 1 1 d . . . . .
F8 F 0.28019(13) 0.62701(11) 0.48825(10) 0.0442(4) Uani 1 1 d . . . . .
F10 F 0.47240(14) 0.75714(10) 0.66018(10) 0.0436(4) Uani 1 1 d . . . . .
F3 F 0.45941(14) 0.37719(12) 0.99071(10) 0.0502(5) Uani 1 1 d . . . . .
F9 F 0.33392(14) 0.76218(11) 0.56140(11) 0.0498(5) Uani 1 1 d . . . . .
F2 F 0.63469(14) 0.44486(12) 0.99642(9) 0.0502(5) Uani 1 1 d . . . . .
O1 O 0.68005(14) 0.61946(12) 0.65232(12) 0.0376(5) Uani 1 1 d . . . . .
F12 F 0.42209(17) 0.73462(14) 0.91433(11) 0.0639(6) Uani 1 1 d . . . . .
F15 F 0.73326(15) 0.74417(14) 0.73849(13) 0.0642(6) Uani 1 1 d . . . . .
F13 F 0.5616(2) 0.83973(13) 0.94306(13) 0.0840(9) Uani 1 1 d . . . . .
F14 F 0.7139(2) 0.84898(13) 0.84940(15) 0.0862(9) Uani 1 1 d . . . . .
C21 C 0.49844(17) 0.61707(15) 0.64336(14) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.57102(17) 0.49044(14) 0.80524(14) 0.0234(5) Uani 1 1 d . . . . .
C22 C 0.46897(19) 0.55097(15) 0.60229(14) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.61470(18) 0.52810(15) 0.73944(14) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.48119(18) 0.45652(15) 0.80612(14) 0.0258(5) Uani 1 1 d . . . . .
C23 C 0.39634(19) 0.55298(16) 0.55163(15) 0.0289(6) Uani 1 1 d . . . . .
C24 C 0.35014(18) 0.62423(17) 0.53808(15) 0.0298(6) Uani 1 1 d . . . . .
C26 C 0.44892(19) 0.68724(16) 0.62690(15) 0.0285(6) Uani 1 1 d . . . . .
C15 C 0.44347(19) 0.41920(16) 0.86717(16) 0.0303(6) Uani 1 1 d . . . . .
C31 C 0.5854(2) 0.68324(15) 0.76354(15) 0.0293(6) Uani 1 1 d . . . . .
C12 C 0.61990(19) 0.48516(16) 0.87188(15) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.69420(18) 0.49811(17) 0.71165(15) 0.0301(6) Uani 1 1 d . . . . .
H2A H 0.7224 0.4501 0.7298 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3771(2) 0.69175(16) 0.57567(15) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.4952(2) 0.41449(17) 0.93133(15) 0.0332(6) Uani 1 1 d . . . . .
C32 C 0.5083(2) 0.68565(16) 0.81103(15) 0.0329(6) Uani 1 1 d . . . . .
C13 C 0.5839(2) 0.44825(17) 0.93389(15) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.7355(2) 0.54545(19) 0.64997(16) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.8035 0.5563 0.6584 0.043 Uiso 1 1 calc R U . . .
H3B H 0.7278 0.5173 0.6021 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6544(2) 0.73914(19) 0.77993(19) 0.0422(8) Uani 1 1 d . . . . .
C33 C 0.4984(3) 0.73714(19) 0.87036(17) 0.0447(8) Uani 1 1 d . . . . .
C4 C 0.6930(2) 0.6741(2) 0.59049(17) 0.0432(8) Uani 1 1 d . . . . .
H4A H 0.6529 0.7216 0.5973 0.065 Uiso 1 1 calc R U . . .
H4B H 0.7594 0.6908 0.5879 0.065 Uiso 1 1 calc R U . . .
H4C H 0.6754 0.6468 0.5445 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6454(3) 0.79416(18) 0.8395(2) 0.0553(11) Uani 1 1 d . . . . .
C34 C 0.5678(3) 0.7904(2) 0.88473(19) 0.0512(9) Uani 1 1 d . . . . .
B1 B 0.5868(2) 0.61286(18) 0.70110(16) 0.0253(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F6 C22 1.347(3) . ?
F5 C16 1.345(3) . ?
F1 C12 1.348(3) . ?
F7 C23 1.338(3) . ?
F4 C15 1.342(3) . ?
F11 C32 1.350(3) . ?
F8 C24 1.340(3) . ?
F10 C26 1.350(3) . ?
F3 C14 1.340(3) . ?
F9 C25 1.345(3) . ?
F2 C13 1.341(3) . ?
O1 C4 1.453(3) . ?
O1 C3 1.460(3) . ?
O1 B1 1.591(3) . ?
F12 C33 1.342(4) . ?
F15 C36 1.347(4) . ?
F13 C34 1.339(4) . ?
F14 C35 1.343(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.393(4) . ?
C21 B1 1.631(4) . ?
C11 C16 1.390(3) . ?
C11 C12 1.393(4) . ?
C11 C1 1.480(4) . ?
C22 C23 1.377(4) . ?
C1 C2 1.329(4) . ?
C1 B1 1.619(4) . ?
C16 C15 1.375(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.367(4) . ?
C26 C25 1.377(4) . ?
C15 C14 1.375(4) . ?
C31 C36 1.380(4) . ?
C31 C32 1.389(4) . ?
C31 B1 1.627(4) . ?
C12 C13 1.377(4) . ?
C2 C3 1.486(4) . ?
C2 H2A 0.9500 . ?
C14 C13 1.375(4) . ?
C32 C33 1.380(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C36 C35 1.419(5) . ?
C33 C34 1.348(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C35 C34 1.370(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C3 115.9(2) . . ?
C4 O1 B1 125.1(2) . . ?
C3 O1 B1 113.8(2) . . ?
C22 C21 C26 113.4(2) . . ?
C22 C21 B1 122.6(2) . . ?
C26 C21 B1 124.0(2) . . ?
C16 C11 C12 114.7(2) . . ?
C16 C11 C1 124.2(2) . . ?
C12 C11 C1 121.1(2) . . ?
F6 C22 C23 116.2(2) . . ?
F6 C22 C21 119.7(2) . . ?
C23 C22 C21 124.1(2) . . ?
C2 C1 C11 119.9(2) . . ?
C2 C1 B1 111.7(2) . . ?
C11 C1 B1 127.7(2) . . ?
F5 C16 C15 117.2(2) . . ?
F5 C16 C11 119.6(2) . . ?
C15 C16 C11 123.2(2) . . ?
F7 C23 C24 119.3(2) . . ?
F7 C23 C22 121.0(2) . . ?
C24 C23 C22 119.6(2) . . ?
F8 C24 C25 120.9(2) . . ?
F8 C24 C23 120.1(2) . . ?
C25 C24 C23 119.1(2) . . ?
F10 C26 C25 115.8(2) . . ?
F10 C26 C21 120.1(2) . . ?
C25 C26 C21 124.1(2) . . ?
F4 C15 C16 120.4(2) . . ?
F4 C15 C14 119.7(2) . . ?
C16 C15 C14 119.9(3) . . ?
C36 C31 C32 113.8(3) . . ?
C36 C31 B1 128.7(3) . . ?
C32 C31 B1 117.4(2) . . ?
F1 C12 C13 117.3(2) . . ?
F1 C12 C11 119.3(2) . . ?
C13 C12 C11 123.4(3) . . ?
C1 C2 C3 114.8(2) . . ?
C1 C2 H2A 122.6 . . ?
C3 C2 H2A 122.6 . . ?
F9 C25 C24 119.5(2) . . ?
F9 C25 C26 120.8(3) . . ?
C24 C25 C26 119.7(2) . . ?
F3 C14 C15 120.2(3) . . ?
F3 C14 C13 120.4(3) . . ?
C15 C14 C13 119.4(3) . . ?
F11 C32 C33 115.5(3) . . ?
F11 C32 C31 119.1(2) . . ?
C33 C32 C31 125.3(3) . . ?
F2 C13 C14 120.0(3) . . ?
F2 C13 C12 120.5(3) . . ?
C14 C13 C12 119.5(3) . . ?
O1 C3 C2 102.3(2) . . ?
O1 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
O1 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
F15 C36 C31 120.5(3) . . ?
F15 C36 C35 117.2(3) . . ?
C31 C36 C35 122.2(3) . . ?
F12 C33 C34 119.5(3) . . ?
F12 C33 C32 121.6(3) . . ?
C34 C33 C32 118.9(4) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F14 C35 C34 121.9(4) . . ?
F14 C35 C36 118.3(4) . . ?
C34 C35 C36 119.8(3) . . ?
F13 C34 C33 120.4(4) . . ?
F13 C34 C35 119.7(4) . . ?
C33 C34 C35 119.8(3) . . ?
O1 B1 C1 95.50(19) . . ?
O1 B1 C31 110.3(2) . . ?
C1 B1 C31 109.3(2) . . ?
O1 B1 C21 106.1(2) . . ?
C1 B1 C21 119.9(2) . . ?
C31 B1 C21 113.9(2) . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_jt056_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1557687'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H8 B F15'
_chemical_formula_weight         580.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   19.592(8)
_cell_length_b                   9.749(3)
_cell_length_c                   11.697(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2234.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2105
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      23.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10170
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.81
_reflns_number_total             4549
_reflns_number_gt                3044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.3774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(8)
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F15 F 0.37872(12) 0.6220(2) 0.43449(19) 0.0364(5) Uani 1 1 d . . .
F5 F 0.36117(14) 0.0539(3) 0.2358(2) 0.0468(6) Uani 1 1 d . . .
F10 F 0.45523(14) 0.2943(3) 0.28262(19) 0.0437(6) Uani 1 1 d . . .
F6 F 0.46961(13) 0.4300(3) 0.6679(2) 0.0473(7) Uani 1 1 d . . .
F11 F 0.28644(14) 0.2917(2) 0.6830(2) 0.0484(7) Uani 1 1 d . . .
F1 F 0.42474(15) 0.0868(3) 0.6234(2) 0.0498(7) Uani 1 1 d . . .
F14 F 0.30673(13) 0.8162(2) 0.5399(3) 0.0511(7) Uani 1 1 d . . .
F12 F 0.21435(14) 0.4871(3) 0.7888(2) 0.0488(7) Uani 1 1 d . . .
F13 F 0.22316(13) 0.7500(2) 0.7170(3) 0.0558(7) Uani 1 1 d . . .
F9 F 0.58781(15) 0.3392(3) 0.2578(2) 0.0581(8) Uani 1 1 d . . .
F4 F 0.44228(16) -0.1648(3) 0.2111(3) 0.0680(9) Uani 1 1 d . . .
F7 F 0.60228(15) 0.4818(3) 0.6408(3) 0.0710(10) Uani 1 1 d . . .
F3 F 0.51666(14) -0.2557(3) 0.3900(4) 0.0757(10) Uani 1 1 d . . .
F8 F 0.66141(14) 0.4407(3) 0.4347(3) 0.0704(9) Uani 1 1 d . . .
F2 F 0.50802(17) -0.1291(3) 0.5953(3) 0.0733(10) Uani 1 1 d . . .
C36 C 0.33796(18) 0.5849(4) 0.5206(3) 0.0246(8) Uani 1 1 d . . .
C31 C 0.33443(18) 0.4481(4) 0.5521(3) 0.0242(8) Uani 1 1 d . . .
C1 C 0.34560(19) 0.1997(4) 0.4490(3) 0.0257(8) Uani 1 1 d . . .
C21 C 0.4570(2) 0.3616(4) 0.4761(3) 0.0280(8) Uani 1 1 d . . .
C32 C 0.2921(2) 0.4205(4) 0.6423(3) 0.0311(9) Uani 1 1 d . . .
C22 C 0.4966(2) 0.4107(4) 0.5634(4) 0.0326(9) Uani 1 1 d . . .
C11 C 0.3897(2) 0.0780(4) 0.4310(4) 0.0302(8) Uani 1 1 d . . .
C35 C 0.3018(2) 0.6860(4) 0.5741(4) 0.0335(9) Uani 1 1 d . . .
C2 C 0.2798(2) 0.1938(4) 0.4263(3) 0.0314(9) Uani 1 1 d . . .
H2A H 0.2555 0.2774 0.4360 0.038 Uiso 1 1 calc R . .
C34 C 0.2593(2) 0.6527(4) 0.6639(4) 0.0342(9) Uani 1 1 d . . .
C33 C 0.2547(2) 0.5193(4) 0.6990(3) 0.0343(9) Uani 1 1 d . . .
C16 C 0.3962(2) 0.0105(4) 0.3275(4) 0.0361(10) Uani 1 1 d . . .
C12 C 0.4296(2) 0.0267(4) 0.5188(4) 0.0370(10) Uani 1 1 d . . .
C25 C 0.5568(2) 0.3652(4) 0.3581(4) 0.0405(11) Uani 1 1 d . . .
C26 C 0.4897(2) 0.3397(4) 0.3738(3) 0.0306(9) Uani 1 1 d . . .
C23 C 0.5641(2) 0.4377(4) 0.5532(5) 0.0439(11) Uani 1 1 d . . .
C3 C 0.2380(2) 0.0749(4) 0.3878(4) 0.0381(10) Uani 1 1 d . . .
H3A H 0.2665 -0.0089 0.3886 0.046 Uiso 1 1 calc R . .
H3B H 0.2228 0.0908 0.3082 0.046 Uiso 1 1 calc R . .
C24 C 0.5958(2) 0.4159(5) 0.4491(5) 0.0496(13) Uani 1 1 d . . .
C13 C 0.4725(2) -0.0836(5) 0.5067(5) 0.0488(13) Uani 1 1 d . . .
C15 C 0.4397(3) -0.1026(4) 0.3137(5) 0.0457(12) Uani 1 1 d . . .
C14 C 0.4771(2) -0.1476(4) 0.4038(5) 0.0496(13) Uani 1 1 d . . .
B1 B 0.3773(2) 0.3345(4) 0.4920(3) 0.0262(9) Uani 1 1 d . . .
C4 C 0.1765(3) 0.0529(5) 0.4628(6) 0.0668(17) Uani 1 1 d . . .
H4A H 0.1468 0.1350 0.4597 0.080 Uiso 1 1 calc R . .
H4B H 0.1914 0.0401 0.5429 0.080 Uiso 1 1 calc R . .
C5 C 0.1365(3) -0.0711(5) 0.4247(7) 0.079(2) Uani 1 1 d . . .
H5A H 0.0972 -0.0841 0.4753 0.118 Uiso 1 1 calc R . .
H5B H 0.1658 -0.1525 0.4279 0.118 Uiso 1 1 calc R . .
H5C H 0.1205 -0.0574 0.3461 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F15 C36 1.335(4) . ?
F5 C16 1.342(5) . ?
F10 C26 1.337(5) . ?
F6 C22 1.345(5) . ?
F11 C32 1.348(4) . ?
F1 C12 1.360(5) . ?
F14 C35 1.335(4) . ?
F12 C33 1.351(5) . ?
F13 C34 1.338(5) . ?
F9 C25 1.345(5) . ?
F4 C15 1.346(6) . ?
F7 C23 1.339(6) . ?
F3 C14 1.318(5) . ?
F8 C24 1.319(5) . ?
F2 C13 1.325(6) . ?
C36 C35 1.365(5) . ?
C36 C31 1.386(5) . ?
C31 C32 1.368(5) . ?
C31 B1 1.558(6) . ?
C1 C2 1.318(5) . ?
C1 C11 1.482(5) . ?
C1 B1 1.539(6) . ?
C21 C22 1.369(6) . ?
C21 C26 1.374(5) . ?
C21 B1 1.594(6) . ?
C32 C33 1.381(6) . ?
C22 C23 1.355(6) . ?
C11 C12 1.383(6) . ?
C11 C16 1.384(6) . ?
C35 C34 1.379(6) . ?
C2 C3 1.489(6) . ?
C2 H2A 0.9500 . ?
C34 C33 1.367(6) . ?
C16 C15 1.403(6) . ?
C12 C13 1.372(7) . ?
C25 C26 1.350(6) . ?
C25 C24 1.401(7) . ?
C23 C24 1.383(7) . ?
C3 C4 1.506(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C13 C14 1.359(8) . ?
C15 C14 1.357(8) . ?
C4 C5 1.508(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
F15 C36 C35 117.4(3) . . ?
F15 C36 C31 119.4(3) . . ?
C35 C36 C31 123.2(3) . . ?
C32 C31 C36 115.1(4) . . ?
C32 C31 B1 122.3(3) . . ?
C36 C31 B1 122.5(3) . . ?
C2 C1 C11 120.5(4) . . ?
C2 C1 B1 119.9(4) . . ?
C11 C1 B1 119.6(3) . . ?
C22 C21 C26 116.1(4) . . ?
C22 C21 B1 121.7(3) . . ?
C26 C21 B1 122.2(3) . . ?
F11 C32 C31 120.4(3) . . ?
F11 C32 C33 115.9(3) . . ?
C31 C32 C33 123.7(4) . . ?
F6 C22 C23 115.9(4) . . ?
F6 C22 C21 120.3(4) . . ?
C23 C22 C21 123.7(4) . . ?
C12 C11 C16 115.2(4) . . ?
C12 C11 C1 120.9(4) . . ?
C16 C11 C1 123.9(4) . . ?
F14 C35 C36 120.8(4) . . ?
F14 C35 C34 119.7(4) . . ?
C36 C35 C34 119.5(4) . . ?
C1 C2 C3 129.2(4) . . ?
C1 C2 H2A 115.4 . . ?
C3 C2 H2A 115.4 . . ?
F13 C34 C33 120.0(4) . . ?
F13 C34 C35 120.4(4) . . ?
C33 C34 C35 119.5(4) . . ?
F12 C33 C34 119.6(4) . . ?
F12 C33 C32 121.5(4) . . ?
C34 C33 C32 118.9(4) . . ?
F5 C16 C11 120.2(4) . . ?
F5 C16 C15 117.8(4) . . ?
C11 C16 C15 122.0(4) . . ?
F1 C12 C13 118.2(4) . . ?
F1 C12 C11 118.2(4) . . ?
C13 C12 C11 123.6(5) . . ?
F9 C25 C26 121.6(5) . . ?
F9 C25 C24 118.8(4) . . ?
C26 C25 C24 119.5(4) . . ?
F10 C26 C25 116.3(4) . . ?
F10 C26 C21 120.7(3) . . ?
C25 C26 C21 122.9(4) . . ?
F7 C23 C22 122.7(5) . . ?
F7 C23 C24 118.2(4) . . ?
C22 C23 C24 119.1(4) . . ?
C2 C3 C4 112.0(4) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
F8 C24 C23 121.4(5) . . ?
F8 C24 C25 120.0(5) . . ?
C23 C24 C25 118.6(4) . . ?
F2 C13 C14 120.3(4) . . ?
F2 C13 C12 120.3(5) . . ?
C14 C13 C12 119.5(5) . . ?
F4 C15 C14 121.8(4) . . ?
F4 C15 C16 118.7(5) . . ?
C14 C15 C16 119.5(5) . . ?
F3 C14 C15 118.7(5) . . ?
F3 C14 C13 121.0(5) . . ?
C15 C14 C13 120.2(4) . . ?
C1 B1 C31 122.5(3) . . ?
C1 B1 C21 120.0(3) . . ?
C31 B1 C21 117.6(3) . . ?
C3 C4 C5 111.0(5) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.81
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.061
