# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_wa2576
_database_code_depnum_ccdc_archive 'CCDC 1859549'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H10 B2 Br2 F2'
_chemical_formula_sum            'C20 H10 B2 Br2 F2'
_chemical_formula_weight         469.72

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2783(7)
_cell_length_b                   9.6835(8)
_cell_length_c                   12.2806(11)
_cell_angle_alpha                85.371(7)
_cell_angle_beta                 83.085(7)
_cell_angle_gamma                87.911(7)
_cell_volume                     856.12(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10049
_cell_measurement_theta_min      6.7
_cell_measurement_theta_max      62.91

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.755
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10049
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.478
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4388
_reflns_number_gt                3443
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0592P)²] 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         4388
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8553(4) 0.5719(3) 0.3452(2) 0.0267(5) Uani 1 1 d . . . . .
B2 B 0.8115(4) 0.3036(3) 0.4723(2) 0.0261(5) Uani 1 1 d . . . . .
Br1 Br 0.86905(5) 0.74665(3) 0.25502(2) 0.04218(10) Uani 1 1 d . . . . .
Br2 Br 0.77911(5) 0.12504(3) 0.55542(3) 0.04170(10) Uani 1 1 d . . . . .
F1 F 1.1126(3) 0.0758(2) 0.14908(17) 0.0536(5) Uani 1 1 d . . . . .
F2 F 1.1570(3) 0.3217(2) 0.03142(16) 0.0523(5) Uani 1 1 d . . . . .
C1 C 0.9285(3) 0.4374(3) 0.2903(2) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.9052(3) 0.3080(3) 0.3525(2) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.9669(4) 0.1852(3) 0.3029(2) 0.0336(6) Uani 1 1 d . . . . .
H3 H 0.950083 0.097644 0.343024 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0509(4) 0.1931(3) 0.1971(3) 0.0384(7) Uani 1 1 d . . . . .
C5 C 1.0742(4) 0.3186(3) 0.1361(2) 0.0377(6) Uani 1 1 d . . . . .
C6 C 1.0131(4) 0.4409(3) 0.1816(2) 0.0333(6) Uani 1 1 d . . . . .
H6 H 1.028630 0.527011 0.139117 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7658(3) 0.5695(2) 0.4651(2) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.7433(3) 0.4366(2) 0.5292(2) 0.0231(4) Uani 1 1 d . . . . .
C13 C 0.6575(3) 0.4315(2) 0.6359(2) 0.0260(5) Uani 1 1 d . . . . .
H13 H 0.643094 0.344120 0.676575 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5899(3) 0.5537(2) 0.6870(2) 0.0235(4) Uani 1 1 d . . . . .
C15 C 0.5022(4) 0.5489(3) 0.7949(2) 0.0292(5) Uani 1 1 d . . . . .
H15 H 0.483640 0.461573 0.835267 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4406(3) 0.6707(3) 0.8452(2) 0.0312(5) Uani 1 1 d . . . . .
C17 C 0.3521(4) 0.6683(4) 0.9551(3) 0.0409(7) Uani 1 1 d . . . . .
H17 H 0.330625 0.582183 0.996771 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2974(5) 0.7899(4) 1.0014(3) 0.0489(8) Uani 1 1 d . . . . .
H18 H 0.241436 0.787309 1.075459 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3234(5) 0.9180(4) 0.9402(3) 0.0507(9) Uani 1 1 d . . . . .
H19 H 0.283464 1.000796 0.973555 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4049(4) 0.9261(3) 0.8339(3) 0.0421(7) Uani 1 1 d . . . . .
H20 H 0.421409 1.013803 0.793909 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4657(4) 0.8015(3) 0.7826(2) 0.0313(5) Uani 1 1 d . . . . .
C22 C 0.5493(4) 0.8060(3) 0.6735(2) 0.0304(5) Uani 1 1 d . . . . .
H22 H 0.562829 0.892879 0.631933 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6129(3) 0.6854(2) 0.6246(2) 0.0249(5) Uani 1 1 d . . . . .
C24 C 0.7020(3) 0.6885(2) 0.5145(2) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.718119 0.775566 0.473514 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.536(4) . ?
B1 C1 1.563(4) . ?
B1 Br1 1.944(3) . ?
B2 C2 1.543(4) . ?
B2 C12 1.552(3) . ?
B2 Br2 1.943(3) . ?
F1 C4 1.359(3) . ?
F2 C5 1.351(3) . ?
C1 C6 1.399(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.413(3) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C11 C24 1.385(3) . ?
C11 C12 1.457(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C23 1.438(3) . ?
C15 C16 1.409(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.424(4) . ?
C16 C21 1.433(4) . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(4) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(3) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 B1 C1 122.4(2) . . ?
C11 B1 Br1 119.45(18) . . ?
C1 B1 Br1 118.1(2) . . ?
C2 B2 C12 122.5(2) . . ?
C2 B2 Br2 118.83(18) . . ?
C12 B2 Br2 118.7(2) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 B1 122.0(2) . . ?
C2 C1 B1 118.6(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 B2 121.3(2) . . ?
C1 C2 B2 119.6(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
F1 C4 C3 120.2(3) . . ?
F1 C4 C5 118.4(3) . . ?
C3 C4 C5 121.4(2) . . ?
F2 C5 C4 119.5(3) . . ?
F2 C5 C6 120.1(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C24 C11 C12 118.4(2) . . ?
C24 C11 B1 122.7(2) . . ?
C12 C11 B1 118.9(2) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 B2 122.0(2) . . ?
C11 C12 B2 118.0(2) . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 122.1(2) . . ?
C15 C14 C23 119.4(2) . . ?
C13 C14 C23 118.5(2) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 122.4(3) . . ?
C15 C16 C21 118.8(2) . . ?
C17 C16 C21 118.9(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C16 119.8(2) . . ?
C22 C21 C20 121.2(3) . . ?
C16 C21 C20 119.0(3) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 122.0(2) . . ?
C22 C23 C14 119.3(2) . . ?
C24 C23 C14 118.7(2) . . ?
C11 C24 C23 122.5(2) . . ?
C11 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?

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
C11 B1 C1 C6 -178.7(2) . . . . ?
Br1 B1 C1 C6 4.2(3) . . . . ?
C11 B1 C1 C2 2.3(4) . . . . ?
Br1 B1 C1 C2 -174.83(18) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
B1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 B2 -179.8(2) . . . . ?
B1 C1 C2 B2 -0.8(3) . . . . ?
C12 B2 C2 C3 179.7(2) . . . . ?
Br2 B2 C2 C3 0.1(3) . . . . ?
C12 B2 C2 C1 -1.0(4) . . . . ?
Br2 B2 C2 C1 179.43(18) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
B2 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 F1 179.2(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
F1 C4 C5 F2 0.0(4) . . . . ?
C3 C4 C5 F2 -179.6(3) . . . . ?
F1 C4 C5 C6 179.9(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
F2 C5 C6 C1 -179.6(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
B1 C1 C6 C5 -179.4(2) . . . . ?
C1 B1 C11 C24 179.5(2) . . . . ?
Br1 B1 C11 C24 -3.5(3) . . . . ?
C1 B1 C11 C12 -1.8(4) . . . . ?
Br1 B1 C11 C12 175.28(17) . . . . ?
C24 C11 C12 C13 1.0(3) . . . . ?
B1 C11 C12 C13 -177.8(2) . . . . ?
C24 C11 C12 B2 178.7(2) . . . . ?
B1 C11 C12 B2 -0.1(3) . . . . ?
C2 B2 C12 C13 179.2(2) . . . . ?
Br2 B2 C12 C13 -1.3(3) . . . . ?
C2 B2 C12 C11 1.5(3) . . . . ?
Br2 B2 C12 C11 -178.96(17) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
B2 C12 C13 C14 -178.1(2) . . . . ?
C12 C13 C14 C15 179.7(2) . . . . ?
C12 C13 C14 C23 -0.1(3) . . . . ?
C13 C14 C15 C16 178.3(2) . . . . ?
C23 C14 C15 C16 -1.9(4) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C14 C15 C16 C21 1.4(4) . . . . ?
C15 C16 C17 C18 178.8(3) . . . . ?
C21 C16 C17 C18 -2.2(4) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C15 C16 C21 C22 0.3(4) . . . . ?
C17 C16 C21 C22 -178.7(3) . . . . ?
C15 C16 C21 C20 -179.4(2) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C16 C21 C22 C23 -1.5(4) . . . . ?
C20 C21 C22 C23 178.2(2) . . . . ?
C21 C22 C23 C24 -178.6(2) . . . . ?
C21 C22 C23 C14 0.9(4) . . . . ?
C15 C14 C23 C22 0.7(3) . . . . ?
C13 C14 C23 C22 -179.4(2) . . . . ?
C15 C14 C23 C24 -179.7(2) . . . . ?
C13 C14 C23 C24 0.1(3) . . . . ?
C12 C11 C24 C23 -1.0(4) . . . . ?
B1 C11 C24 C23 177.7(2) . . . . ?
C22 C23 C24 C11 -180.0(2) . . . . ?
C14 C23 C24 C11 0.5(4) . . . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_wa2580
_database_code_depnum_ccdc_archive 'CCDC 1859550'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 B2 F2, C7 H8'
_chemical_formula_sum            'C45 H40 B2 F2'
_chemical_formula_weight         640.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.3634(14)
_cell_length_b                   7.6539(4)
_cell_length_c                   24.5216(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.846(5)
_cell_angle_gamma                90
_cell_volume                     3617.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18646
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.33

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38952
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6376
_reflns_number_gt                3875
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0562P)²] 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         6376
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.71022(13) 0.3827(3) 0.74332(10) 0.0345(6) Uani 1 1 d . . . . .
B2 B 0.67612(13) 0.5633(3) 0.62715(10) 0.0358(6) Uani 1 1 d . . . . .
F1 F 0.45277(7) 0.7383(2) 0.64894(6) 0.0627(4) Uani 1 1 d . . . . .
F2 F 0.48164(7) 0.5704(2) 0.74989(6) 0.0668(5) Uani 1 1 d . . . . .
C1 C 0.63920(11) 0.4778(3) 0.71561(9) 0.0351(5) Uani 1 1 d . . . . .
C2 C 0.62422(11) 0.5659(3) 0.66198(9) 0.0357(5) Uani 1 1 d . . . . .
C3 C 0.56057(11) 0.6545(3) 0.63995(9) 0.0415(6) Uani 1 1 d . . . . .
H3 H 0.549540 0.714459 0.604201 0.050 Uiso 1 1 calc R U . . .
C4 C 0.51456(12) 0.6541(3) 0.67014(10) 0.0449(6) Uani 1 1 d . . . . .
C5 C 0.52904(12) 0.5680(3) 0.72183(10) 0.0456(6) Uani 1 1 d . . . . .
C6 C 0.59034(11) 0.4802(3) 0.74490(9) 0.0406(6) Uani 1 1 d . . . . .
H6 H 0.599768 0.421041 0.780665 0.049 Uiso 1 1 calc R U . . .
C11 C 0.76477(11) 0.3904(3) 0.71122(9) 0.0322(5) Uani 1 1 d . . . . .
C12 C 0.74853(11) 0.4775(3) 0.65545(9) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.79931(11) 0.4907(3) 0.62997(9) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.787958 0.543022 0.592942 0.040 Uiso 1 1 calc R U . . .
C14 C 0.86849(10) 0.4291(3) 0.65683(8) 0.0299(5) Uani 1 1 d . . . . .
C15 C 0.92163(11) 0.4590(3) 0.63379(9) 0.0321(5) Uani 1 1 d . . . . .
H15 H 0.910960 0.510325 0.596670 0.038 Uiso 1 1 calc R U . . .
C16 C 0.99055(11) 0.4148(3) 0.66425(9) 0.0313(5) Uani 1 1 d . . . . .
C17 C 1.04648(11) 0.4541(3) 0.64301(10) 0.0368(5) Uani 1 1 d . . . . .
H17 H 1.036946 0.507092 0.606228 0.044 Uiso 1 1 calc R U . . .
C18 C 1.11318(12) 0.4166(3) 0.67472(10) 0.0414(6) Uani 1 1 d . . . . .
H18 H 1.149799 0.444269 0.660092 0.050 Uiso 1 1 calc R U . . .
C19 C 1.12825(12) 0.3367(3) 0.72934(10) 0.0425(6) Uani 1 1 d . . . . .
H19 H 1.175074 0.311692 0.751165 0.051 Uiso 1 1 calc R U . . .
C20 C 1.07695(11) 0.2953(3) 0.75104(9) 0.0382(5) Uani 1 1 d . . . . .
H20 H 1.088179 0.240598 0.787690 0.046 Uiso 1 1 calc R U . . .
C21 C 1.00626(11) 0.3328(3) 0.71950(9) 0.0314(5) Uani 1 1 d . . . . .
C22 C 0.95243(11) 0.2959(3) 0.74144(9) 0.0342(5) Uani 1 1 d . . . . .
H22 H 0.962523 0.236237 0.777181 0.041 Uiso 1 1 calc R U . . .
C23 C 0.88427(11) 0.3447(3) 0.71198(9) 0.0314(5) Uani 1 1 d . . . . .
C24 C 0.83005(11) 0.3247(3) 0.73650(9) 0.0332(5) Uani 1 1 d . . . . .
H24 H 0.839642 0.263187 0.771864 0.040 Uiso 1 1 calc R U . . .
C31 C 0.72660(10) 0.2944(3) 0.80437(9) 0.0336(5) Uani 1 1 d . . . . .
C32 C 0.75807(12) 0.3931(3) 0.85455(9) 0.0387(5) Uani 1 1 d . . . . .
C33 C 0.77020(12) 0.3179(3) 0.90859(10) 0.0447(6) Uani 1 1 d . . . . .
H33 H 0.791411 0.386149 0.942012 0.054 Uiso 1 1 calc R U . . .
C34 C 0.75234(11) 0.1470(3) 0.91506(10) 0.0422(6) Uani 1 1 d . . . . .
C35 C 0.72115(11) 0.0503(3) 0.86563(10) 0.0414(6) Uani 1 1 d . . . . .
H35 H 0.708074 -0.067089 0.869361 0.050 Uiso 1 1 calc R U . . .
C36 C 0.70840(10) 0.1199(3) 0.81066(9) 0.0345(5) Uani 1 1 d . . . . .
C37 C 0.77925(15) 0.5801(3) 0.84975(11) 0.0585(7) Uani 1 1 d . . . . .
H37A H 0.791690 0.636125 0.887671 0.088 Uiso 1 1 calc R U . . .
H37B H 0.740507 0.643344 0.822599 0.088 Uiso 1 1 calc R U . . .
H37C H 0.819291 0.582260 0.835864 0.088 Uiso 1 1 calc R U . . .
C38 C 0.76731(14) 0.0689(4) 0.97475(11) 0.0613(8) Uani 1 1 d . . . . .
H38A H 0.817601 0.060709 0.993573 0.092 Uiso 1 1 calc R U . . .
H38B H 0.746765 -0.047958 0.971491 0.092 Uiso 1 1 calc R U . . .
H38C H 0.747232 0.143668 0.997722 0.092 Uiso 1 1 calc R U . . .
C39 C 0.67634(13) 0.0093(3) 0.75810(11) 0.0496(6) Uani 1 1 d . . . . .
H39A H 0.640068 0.076272 0.729713 0.074 Uiso 1 1 calc R U . . .
H39B H 0.655936 -0.095640 0.768961 0.074 Uiso 1 1 calc R U . . .
H39C H 0.712107 -0.024775 0.741354 0.074 Uiso 1 1 calc R U . . .
C41 C 0.65530(11) 0.6446(3) 0.56462(9) 0.0384(5) Uani 1 1 d . . . . .
C42 C 0.67474(13) 0.8148(3) 0.55471(10) 0.0465(6) Uani 1 1 d . . . . .
C43 C 0.65640(15) 0.8797(4) 0.49852(11) 0.0586(7) Uani 1 1 d . . . . .
H43 H 0.670709 0.994179 0.492424 0.070 Uiso 1 1 calc R U . . .
C44 C 0.61816(15) 0.7826(4) 0.45166(11) 0.0588(8) Uani 1 1 d . . . . .
C45 C 0.59848(13) 0.6154(4) 0.46184(10) 0.0561(7) Uani 1 1 d . . . . .
H45 H 0.572135 0.546545 0.430080 0.067 Uiso 1 1 calc R U . . .
C46 C 0.61612(11) 0.5452(3) 0.51723(10) 0.0434(6) Uani 1 1 d . . . . .
C47 C 0.71454(17) 0.9292(4) 0.60486(12) 0.0701(8) Uani 1 1 d . . . . .
H47A H 0.685668 0.953281 0.629144 0.105 Uiso 1 1 calc R U . . .
H47B H 0.726723 1.039538 0.590225 0.105 Uiso 1 1 calc R U . . .
H47C H 0.756993 0.868995 0.627665 0.105 Uiso 1 1 calc R U . . .
C48 C 0.5980(2) 0.8546(5) 0.39078(12) 0.0930(12) Uani 1 1 d . . . . .
H48A H 0.551461 0.906025 0.380391 0.139 Uiso 1 1 calc R U . . .
H48B H 0.598022 0.759860 0.363920 0.139 Uiso 1 1 calc R U . . .
H48C H 0.631362 0.944498 0.388716 0.139 Uiso 1 1 calc R U . . .
C49 C 0.59391(14) 0.3619(4) 0.52535(11) 0.0598(7) Uani 1 1 d . . . . .
H49A H 0.632189 0.301037 0.553814 0.090 Uiso 1 1 calc R U . . .
H49B H 0.581435 0.299300 0.488548 0.090 Uiso 1 1 calc R U . . .
H49C H 0.553681 0.366204 0.538959 0.090 Uiso 1 1 calc R U . . .
C51 C 0.00895(15) 0.3091(3) 0.96304(11) 0.0509(7) Uani 1 1 d . . . . .
C52 C 0.07962(16) 0.2967(4) 0.98712(12) 0.0592(7) Uani 1 1 d . . . . .
H52 H 0.098777 0.239392 1.023152 0.071 Uiso 1 1 calc R U . . .
C53 C 0.12380(19) 0.3666(5) 0.95976(18) 0.0847(11) Uani 1 1 d . . . . .
H53 H 0.172652 0.355613 0.976736 0.102 Uiso 1 1 calc R U . . .
C54 C 0.0959(3) 0.4527(5) 0.9073(2) 0.1040(16) Uani 1 1 d . . . . .
H54 H 0.125377 0.502911 0.888402 0.125 Uiso 1 1 calc R U . . .
C55 C 0.0250(3) 0.4639(4) 0.88329(15) 0.0975(14) Uani 1 1 d . . . . .
H55 H 0.005286 0.521283 0.847337 0.117 Uiso 1 1 calc R U . . .
C56 C -0.0176(2) 0.3929(4) 0.91082(12) 0.0718(9) Uani 1 1 d . . . . .
H56 H -0.066490 0.401753 0.893491 0.086 Uiso 1 1 calc R U . . .
C57 C -0.03932(17) 0.2335(4) 0.99247(13) 0.0694(8) Uani 1 1 d . . . . .
H57A H -0.062888 0.328582 1.005453 0.104 Uiso 1 1 calc R U . . .
H57B H -0.012536 0.163741 1.025736 0.104 Uiso 1 1 calc R U . . .
H57C H -0.073868 0.159021 0.965310 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.556(3) . ?
B1 C1 1.565(3) . ?
B1 C31 1.577(3) . ?
B2 C12 1.558(3) . ?
B2 C2 1.559(3) . ?
B2 C41 1.581(3) . ?
F1 C4 1.359(3) . ?
F2 C5 1.354(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.369(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C5 C6 1.369(3) . ?
C6 H6 0.9500 . ?
C11 C24 1.368(3) . ?
C11 C12 1.460(3) . ?
C12 C13 1.374(3) . ?
C13 C14 1.429(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 C23 1.438(3) . ?
C15 C16 1.402(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.429(3) . ?
C16 C21 1.432(3) . ?
C17 C18 1.360(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.354(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.426(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(3) . ?
C24 H24 0.9500 . ?
C31 C36 1.408(3) . ?
C31 C32 1.409(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.511(3) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 C38 1.518(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.504(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C46 1.402(3) . ?
C41 C42 1.405(3) . ?
C42 C43 1.397(3) . ?
C42 C47 1.514(4) . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 C48 1.518(4) . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C49 1.507(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.371(4) . ?
C51 C56 1.377(4) . ?
C51 C57 1.510(4) . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C11 B1 C1 118.25(19) . . ?
C11 B1 C31 121.99(19) . . ?
C1 B1 C31 119.60(19) . . ?
C12 B2 C2 118.23(19) . . ?
C12 B2 C41 121.1(2) . . ?
C2 B2 C41 120.64(19) . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 B1 119.52(19) . . ?
C2 C1 B1 120.97(19) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 B2 119.96(19) . . ?
C1 C2 B2 121.37(19) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
F1 C4 C3 120.2(2) . . ?
F1 C4 C5 118.5(2) . . ?
C3 C4 C5 121.3(2) . . ?
F2 C5 C6 120.1(2) . . ?
F2 C5 C4 119.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C24 C11 C12 119.02(18) . . ?
C24 C11 B1 120.31(18) . . ?
C12 C11 B1 120.56(18) . . ?
C13 C12 C11 118.93(19) . . ?
C13 C12 B2 120.63(19) . . ?
C11 C12 B2 120.35(18) . . ?
C12 C13 C14 122.73(19) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 122.58(19) . . ?
C15 C14 C23 119.25(19) . . ?
C13 C14 C23 118.00(18) . . ?
C14 C15 C16 121.33(19) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 122.28(19) . . ?
C15 C16 C21 119.26(18) . . ?
C17 C16 C21 118.43(19) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 122.04(19) . . ?
C22 C21 C16 119.31(19) . . ?
C20 C21 C16 118.63(19) . . ?
C23 C22 C21 121.36(19) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 122.03(19) . . ?
C22 C23 C14 119.39(19) . . ?
C24 C23 C14 118.44(18) . . ?
C11 C24 C23 122.75(19) . . ?
C11 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C36 C31 C32 118.30(19) . . ?
C36 C31 B1 121.89(19) . . ?
C32 C31 B1 119.8(2) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 C37 119.9(2) . . ?
C31 C32 C37 120.0(2) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.9(2) . . ?
C33 C34 C38 120.4(2) . . ?
C35 C34 C38 121.7(2) . . ?
C34 C35 C36 122.1(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 C39 120.5(2) . . ?
C31 C36 C39 119.8(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 B2 119.5(2) . . ?
C42 C41 B2 122.0(2) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 C47 119.8(3) . . ?
C41 C42 C47 120.2(2) . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 117.7(2) . . ?
C43 C44 C48 121.6(3) . . ?
C45 C44 C48 120.6(3) . . ?
C44 C45 C46 122.1(3) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 C49 119.6(2) . . ?
C41 C46 C49 120.7(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C56 118.3(3) . . ?
C52 C51 C57 121.5(3) . . ?
C56 C51 C57 120.1(3) . . ?
C51 C52 C53 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 119.5(4) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

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
C11 B1 C1 C6 -177.0(2) . . . . ?
C31 B1 C1 C6 -1.3(3) . . . . ?
C11 B1 C1 C2 1.3(3) . . . . ?
C31 B1 C1 C2 176.9(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
B1 C1 C2 C3 -177.8(2) . . . . ?
C6 C1 C2 B2 -178.6(2) . . . . ?
B1 C1 C2 B2 3.2(3) . . . . ?
C12 B2 C2 C3 174.8(2) . . . . ?
C41 B2 C2 C3 -5.6(3) . . . . ?
C12 B2 C2 C1 -6.1(3) . . . . ?
C41 B2 C2 C1 173.4(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
B2 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 F1 -179.5(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
F1 C4 C5 F2 -0.2(4) . . . . ?
C3 C4 C5 F2 -179.5(2) . . . . ?
F1 C4 C5 C6 179.6(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
F2 C5 C6 C1 179.8(2) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
B1 C1 C6 C5 177.8(2) . . . . ?
C1 B1 C11 C24 173.4(2) . . . . ?
C31 B1 C11 C24 -2.2(3) . . . . ?
C1 B1 C11 C12 -2.7(3) . . . . ?
C31 B1 C11 C12 -178.3(2) . . . . ?
C24 C11 C12 C13 0.1(3) . . . . ?
B1 C11 C12 C13 176.2(2) . . . . ?
C24 C11 C12 B2 -176.4(2) . . . . ?
B1 C11 C12 B2 -0.3(3) . . . . ?
C2 B2 C12 C13 -171.8(2) . . . . ?
C41 B2 C12 C13 8.6(3) . . . . ?
C2 B2 C12 C11 4.6(3) . . . . ?
C41 B2 C12 C11 -175.0(2) . . . . ?
C11 C12 C13 C14 -2.6(3) . . . . ?
B2 C12 C13 C14 173.8(2) . . . . ?
C12 C13 C14 C15 -173.0(2) . . . . ?
C12 C13 C14 C23 2.1(3) . . . . ?
C13 C14 C15 C16 172.55(19) . . . . ?
C23 C14 C15 C16 -2.6(3) . . . . ?
C14 C15 C16 C17 -176.1(2) . . . . ?
C14 C15 C16 C21 1.8(3) . . . . ?
C15 C16 C17 C18 177.0(2) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 -178.3(2) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C15 C16 C21 C22 1.1(3) . . . . ?
C17 C16 C21 C22 179.0(2) . . . . ?
C15 C16 C21 C20 -177.42(19) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
C20 C21 C22 C23 175.3(2) . . . . ?
C16 C21 C22 C23 -3.1(3) . . . . ?
C21 C22 C23 C24 -173.2(2) . . . . ?
C21 C22 C23 C14 2.3(3) . . . . ?
C15 C14 C23 C22 0.5(3) . . . . ?
C13 C14 C23 C22 -174.82(19) . . . . ?
C15 C14 C23 C24 176.24(19) . . . . ?
C13 C14 C23 C24 0.9(3) . . . . ?
C12 C11 C24 C23 3.0(3) . . . . ?
B1 C11 C24 C23 -173.1(2) . . . . ?
C22 C23 C24 C11 172.1(2) . . . . ?
C14 C23 C24 C11 -3.5(3) . . . . ?
C11 B1 C31 C36 -95.4(3) . . . . ?
C1 B1 C31 C36 89.1(3) . . . . ?
C11 B1 C31 C32 87.0(3) . . . . ?
C1 B1 C31 C32 -88.5(3) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
B1 C31 C32 C33 177.5(2) . . . . ?
C36 C31 C32 C37 179.2(2) . . . . ?
B1 C31 C32 C37 -3.0(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C37 C32 C33 C34 -179.4(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C32 C33 C34 C38 179.2(2) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C38 C34 C35 C36 -178.8(2) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C34 C35 C36 C39 178.2(2) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
B1 C31 C36 C35 -177.1(2) . . . . ?
C32 C31 C36 C39 -178.5(2) . . . . ?
B1 C31 C36 C39 3.8(3) . . . . ?
C12 B2 C41 C46 96.9(3) . . . . ?
C2 B2 C41 C46 -82.7(3) . . . . ?
C12 B2 C41 C42 -83.2(3) . . . . ?
C2 B2 C41 C42 97.2(3) . . . . ?
C46 C41 C42 C43 -1.5(3) . . . . ?
B2 C41 C42 C43 178.6(2) . . . . ?
C46 C41 C42 C47 177.5(2) . . . . ?
B2 C41 C42 C47 -2.4(3) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C47 C42 C43 C44 -177.8(3) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C42 C43 C44 C48 179.5(3) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C48 C44 C45 C46 -180.0(3) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C44 C45 C46 C49 -179.2(2) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
B2 C41 C46 C45 -179.0(2) . . . . ?
C42 C41 C46 C49 179.9(2) . . . . ?
B2 C41 C46 C49 -0.2(3) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C57 C51 C52 C53 180.0(3) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 -1.1(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C51 0.1(5) . . . . ?
C52 C51 C56 C55 -0.4(4) . . . . ?
C57 C51 C56 C55 179.5(3) . . . . ?

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034

