# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MaHa055_multiscan3
_database_code_depnum_ccdc_archive 'CCDC 1051711'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H22 B F9'
_chemical_formula_weight         648.35

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      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                   10.1241(4)
_cell_length_b                   10.1353(4)
_cell_length_c                   17.3058(6)
_cell_angle_alpha                84.1092(12)
_cell_angle_beta                 73.8330(12)
_cell_angle_gamma                63.9157(11)
_cell_volume                     1531.42(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      4.637
_cell_measurement_theta_max      61.878

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34719
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         25.496
_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             5682
_reflns_number_gt                4761
_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-2013 (Sheldrick, 2013)'
_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)+(0.0537P)²+1.8050P] 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         5682
_refine_ls_number_parameters     452
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.618
_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
B1 B 0.8975(3) 0.4546(3) 0.27278(14) 0.0205(5) Uani 1 1 d . . . . .
C1 C 1.0556(2) 0.4594(2) 0.23561(12) 0.0196(4) Uani 1 1 d . . . . .
C2 C 1.0327(2) 0.5585(2) 0.17589(12) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.8653(2) 0.6349(2) 0.17505(12) 0.0192(4) Uani 1 1 d . . . . .
C4 C 0.7801(2) 0.5826(2) 0.23305(12) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.8676(2) 0.3304(2) 0.32726(12) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.8997(2) 0.1941(2) 0.29531(13) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.8687(3) 0.0875(2) 0.34299(14) 0.0276(5) Uani 1 1 d . . . . .
H7 H 0.8928 -0.0036 0.3195 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8030(3) 0.1134(3) 0.42461(14) 0.0312(5) Uani 1 1 d . . . . .
C9 C 0.7689(3) 0.2461(3) 0.45875(13) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.7234 0.2650 0.5148 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8019(2) 0.3512(2) 0.41039(12) 0.0221(4) Uani 1 1 d . . . . .
C11 C 0.9668(3) 0.1593(2) 0.20764(14) 0.0349(6) Uani 1 1 d D . . . .
C12 C 0.7692(4) -0.0013(3) 0.47706(17) 0.0468(7) Uani 1 1 d . . . . .
C13 C 0.7661(3) 0.4913(3) 0.45098(13) 0.0275(5) Uani 1 1 d . . . . .
C14 C 1.2026(2) 0.3602(2) 0.25309(12) 0.0202(4) Uani 1 1 d . . . . .
C15 C 1.3359(3) 0.2909(2) 0.19223(14) 0.0279(5) Uani 1 1 d . . . . .
H15 H 1.3331 0.3069 0.1375 0.034 Uiso 1 1 calc R U . . .
C16 C 1.4718(3) 0.1995(3) 0.21026(15) 0.0332(5) Uani 1 1 d . . . . .
H16 H 1.5613 0.1530 0.1681 0.040 Uiso 1 1 calc R U . . .
C17 C 1.4781(3) 0.1755(2) 0.28977(15) 0.0312(5) Uani 1 1 d . . . . .
H17 H 1.5720 0.1140 0.3022 0.037 Uiso 1 1 calc R U . . .
C18 C 1.3475(3) 0.2413(2) 0.35065(14) 0.0278(5) Uani 1 1 d . . . . .
H18 H 1.3512 0.2244 0.4052 0.033 Uiso 1 1 calc R U . . .
C19 C 1.2107(3) 0.3321(2) 0.33273(13) 0.0238(5) Uani 1 1 d . . . . .
H19 H 1.1211 0.3757 0.3753 0.029 Uiso 1 1 calc R U . . .
C20 C 1.1486(2) 0.5946(2) 0.11738(12) 0.0193(4) Uani 1 1 d . . . . .
C21 C 1.2389(2) 0.6404(2) 0.14516(14) 0.0246(5) Uani 1 1 d . . . . .
H21 H 1.2265 0.6458 0.2014 0.030 Uiso 1 1 calc R U . . .
C22 C 1.3463(2) 0.6780(2) 0.09176(15) 0.0300(5) Uani 1 1 d . . . . .
H22 H 1.4062 0.7103 0.1114 0.036 Uiso 1 1 calc R U . . .
C23 C 1.3665(3) 0.6685(2) 0.00995(15) 0.0316(5) Uani 1 1 d . . . . .
H23 H 1.4413 0.6930 -0.0267 0.038 Uiso 1 1 calc R U . . .
C24 C 1.2778(2) 0.6234(2) -0.01884(14) 0.0278(5) Uani 1 1 d . . . . .
H24 H 1.2921 0.6168 -0.0752 0.033 Uiso 1 1 calc R U . . .
C25 C 1.1683(2) 0.5878(2) 0.03437(13) 0.0220(4) Uani 1 1 d . . . . .
H25 H 1.1064 0.5588 0.0144 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8126(2) 0.7479(2) 0.11571(12) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.8597(2) 0.8607(2) 0.09840(13) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.9241 0.8679 0.1269 0.026 Uiso 1 1 calc R U . . .
C28 C 0.8135(2) 0.9619(2) 0.04011(13) 0.0252(5) Uani 1 1 d . . . . .
H28 H 0.8457 1.0385 0.0291 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7204(3) 0.9517(2) -0.00227(13) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.6901 1.0203 -0.0428 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6719(3) 0.8415(2) 0.01475(13) 0.0270(5) Uani 1 1 d . . . . .
H30 H 0.6072 0.8352 -0.0138 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7171(2) 0.7405(2) 0.07311(12) 0.0215(4) Uani 1 1 d . . . . .
H31 H 0.6829 0.6653 0.0844 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6124(2) 0.6430(2) 0.25959(12) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.5225(2) 0.7949(2) 0.26572(13) 0.0260(5) Uani 1 1 d . . . . .
H33 H 0.5698 0.8596 0.2495 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3657(3) 0.8523(3) 0.29494(14) 0.0300(5) Uani 1 1 d . . . . .
H34 H 0.3063 0.9557 0.2983 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2953(3) 0.7591(3) 0.31931(13) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.1877 0.7984 0.3397 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3821(3) 0.6088(3) 0.31379(13) 0.0284(5) Uani 1 1 d . . . . .
H36 H 0.3340 0.5447 0.3302 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5391(2) 0.5509(2) 0.28437(13) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.5977 0.4474 0.2810 0.030 Uiso 1 1 calc R U . . .
F1A F 0.9355(6) 0.2828(4) 0.1641(4) 0.0329(14) Uani 0.431(6) 1 d D . P A 1
F2A F 1.1320(3) 0.1056(6) 0.1940(2) 0.0559(17) Uani 0.431(6) 1 d D . P A 1
F3A F 0.9495(7) 0.0614(5) 0.1773(2) 0.0589(16) Uani 0.431(6) 1 d D U P A 1
F1B F 0.9948(5) 0.2601(4) 0.1622(3) 0.0333(10) Uani 0.569(6) 1 d D . P A 2
F2B F 1.0771(4) 0.0266(3) 0.18985(17) 0.0629(16) Uani 0.569(6) 1 d D . P A 2
F3B F 0.8484(4) 0.1498(4) 0.17866(16) 0.0496(11) Uani 0.569(6) 1 d D . P A 2
F7 F 0.83998(18) 0.46722(17) 0.50769(8) 0.0419(4) Uani 1 1 d . . . . .
F8 F 0.61888(17) 0.56480(17) 0.48681(10) 0.0472(4) Uani 1 1 d . . . . .
F9 F 0.80740(17) 0.58262(14) 0.39858(8) 0.0350(3) Uani 1 1 d . . . . .
F4 F 0.8532(2) -0.0521(2) 0.52928(13) 0.0723(6) Uani 1 1 d . . . . .
F6 F 0.6267(2) 0.0530(2) 0.52306(13) 0.0743(6) Uani 1 1 d . . . . .
F5 F 0.7874(4) -0.1118(3) 0.43622(14) 0.1092(8) Uani 1 1 d . 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 C1 1.571(3) . ?
B1 C4 1.576(3) . ?
B1 C5 1.580(3) . ?
C1 C2 1.359(3) . ?
C1 C14 1.480(3) . ?
C2 C20 1.476(3) . ?
C2 C3 1.526(3) . ?
C3 C4 1.358(3) . ?
C3 C26 1.475(3) . ?
C4 C32 1.475(3) . ?
C5 C10 1.401(3) . ?
C5 C6 1.408(3) . ?
C6 C7 1.384(3) . ?
C6 C11 1.487(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.386(3) . ?
C8 C12 1.501(3) . ?
C9 C10 1.385(3) . ?
C10 C13 1.501(3) . ?
C11 F3A 1.266(3) . ?
C11 F1B 1.307(3) . ?
C11 F2B 1.313(3) . ?
C11 F1A 1.351(4) . ?
C11 F3B 1.464(3) . ?
C11 F2A 1.468(4) . ?
C12 F5 1.302(3) . ?
C12 F4 1.324(3) . ?
C12 F6 1.330(4) . ?
C13 F8 1.328(3) . ?
C13 F7 1.335(3) . ?
C13 F9 1.346(3) . ?
C14 C19 1.396(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.386(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.380(4) . ?
C23 C24 1.386(3) . ?
C24 C25 1.387(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.399(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.382(3) . ?
C30 C31 1.382(3) . ?
C32 C37 1.398(3) . ?
C32 C33 1.399(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.386(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
C1 B1 C4 106.19(17) . . ?
C1 B1 C5 126.67(18) . . ?
C4 B1 C5 126.39(19) . . ?
C2 C1 C14 127.28(19) . . ?
C2 C1 B1 105.06(17) . . ?
C14 C1 B1 126.99(18) . . ?
C1 C2 C20 127.03(18) . . ?
C1 C2 C3 111.60(18) . . ?
C20 C2 C3 121.37(17) . . ?
C4 C3 C26 127.39(18) . . ?
C4 C3 C2 111.17(17) . . ?
C26 C3 C2 121.43(17) . . ?
C3 C4 C32 127.43(19) . . ?
C3 C4 B1 105.29(18) . . ?
C32 C4 B1 126.95(18) . . ?
C10 C5 C6 115.58(19) . . ?
C10 C5 B1 121.95(18) . . ?
C6 C5 B1 122.43(18) . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 C11 116.91(19) . . ?
C5 C6 C11 120.93(18) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 C12 120.7(2) . . ?
C9 C8 C12 119.5(2) . . ?
C10 C9 C8 119.4(2) . . ?
C9 C10 C5 122.9(2) . . ?
C9 C10 C13 117.07(19) . . ?
C5 C10 C13 120.02(18) . . ?
F1B C11 F2B 113.1(3) . . ?
F3A C11 F1A 112.5(3) . . ?
F1B C11 F3B 102.6(2) . . ?
F2B C11 F3B 101.2(2) . . ?
F3A C11 F2A 105.5(3) . . ?
F1A C11 F2A 100.3(3) . . ?
F3A C11 C6 118.8(3) . . ?
F1B C11 C6 117.2(3) . . ?
F2B C11 C6 114.7(2) . . ?
F1A C11 C6 111.4(4) . . ?
F3B C11 C6 105.5(2) . . ?
F2A C11 C6 106.2(2) . . ?
F5 C12 F4 108.7(3) . . ?
F5 C12 F6 106.7(3) . . ?
F4 C12 F6 103.9(2) . . ?
F5 C12 C8 113.0(2) . . ?
F4 C12 C8 111.9(2) . . ?
F6 C12 C8 112.0(2) . . ?
F8 C13 F7 106.45(18) . . ?
F8 C13 F9 107.18(19) . . ?
F7 C13 F9 106.21(17) . . ?
F8 C13 C10 112.90(18) . . ?
F7 C13 C10 111.98(19) . . ?
F9 C13 C10 111.71(17) . . ?
C19 C14 C15 117.83(19) . . ?
C19 C14 C1 119.88(19) . . ?
C15 C14 C1 122.29(19) . . ?
C16 C15 C14 121.1(2) . . ?
C15 C16 C17 120.2(2) . . ?
C18 C17 C16 119.6(2) . . ?
C17 C18 C19 120.3(2) . . ?
C18 C19 C14 121.0(2) . . ?
C21 C20 C25 118.76(19) . . ?
C21 C20 C2 119.44(18) . . ?
C25 C20 C2 121.78(18) . . ?
C22 C21 C20 120.7(2) . . ?
C23 C22 C21 120.0(2) . . ?
C22 C23 C24 120.1(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C20 120.2(2) . . ?
C27 C26 C31 118.38(18) . . ?
C27 C26 C3 121.80(18) . . ?
C31 C26 C3 119.79(18) . . ?
C28 C27 C26 120.65(19) . . ?
C27 C28 C29 120.2(2) . . ?
C30 C29 C28 119.7(2) . . ?
C29 C30 C31 120.4(2) . . ?
C30 C31 C26 120.65(19) . . ?
C37 C32 C33 117.95(19) . . ?
C37 C32 C4 121.16(19) . . ?
C33 C32 C4 120.76(19) . . ?
C34 C33 C32 121.1(2) . . ?
C33 C34 C35 120.1(2) . . ?
C36 C35 C34 119.7(2) . . ?
C35 C36 C37 120.3(2) . . ?
C36 C37 C32 120.9(2) . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4
####################################################################### 
# 
# 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_MaHa056_multiscan
_database_code_depnum_ccdc_archive 'CCDC 1051712'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-07-10 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         'C56 H36 B2 F18'
_chemical_formula_sum            'C56 H36 B2 F18'
_chemical_formula_weight         1072.47

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      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                   9.7736(5)
_cell_length_b                   16.1049(8)
_cell_length_c                   16.4046(8)
_cell_angle_alpha                76.766(2)
_cell_angle_beta                 74.775(2)
_cell_angle_gamma                75.510(2)
_cell_volume                     2375.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9539
_cell_measurement_theta_min      4.588
_cell_measurement_theta_max      57.396

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.317
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            107669
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_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             8409
_reflns_number_gt                7440
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.
 The distances between atoms XXX and YYY were restrained during
 refinement to the same value. 
 The Uii displacement parameters of atoms XXX and YYY were restrained with 
 ISOR keyword to approximate isotropic behavior. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+3.2619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8409
_refine_ls_number_parameters     740
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      1.221
_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
B1 B 0.5041(2) 0.75459(13) 0.00004(12) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.60446(19) 0.82393(11) -0.01961(11) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.55558(19) 0.88424(11) -0.08324(11) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.43889(19) 0.86141(11) -0.11140(11) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.40292(18) 0.78529(11) -0.06753(11) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.50185(18) 0.67294(11) 0.07592(11) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.41431(19) 0.67729(11) 0.15823(11) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.4144(2) 0.60583(13) 0.22406(12) 0.0308(4) Uani 1 1 d . . . . .
H7 H 0.3533 0.6111 0.2790 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5039(3) 0.52677(13) 0.20944(13) 0.0382(5) Uani 1 1 d . . . . .
C9 C 0.5931(2) 0.51938(12) 0.12968(12) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.6556 0.4655 0.1195 0.036 Uiso 1 1 calc R U . . .
C10 C 0.59055(19) 0.59149(11) 0.06468(11) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.3161(2) 0.76068(12) 0.17965(11) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.6882(2) 0.57851(11) -0.02023(12) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.72223(19) 0.82746(11) 0.01905(12) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.8269(2) 0.87670(13) -0.02692(13) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.8239 0.9048 -0.0842 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9342(2) 0.88520(14) 0.00948(14) 0.0341(5) Uani 1 1 d . . . . .
H16 H 1.0031 0.9194 -0.0227 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9414(2) 0.84416(13) 0.09224(15) 0.0339(5) Uani 1 1 d . . . . .
H17 H 1.0137 0.8511 0.1176 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8424(2) 0.79266(13) 0.13821(14) 0.0308(4) Uani 1 1 d . . . . .
H18 H 0.8483 0.7632 0.1948 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7344(2) 0.78397(11) 0.10174(12) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.6680 0.7479 0.1335 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5785(2) 0.97265(12) -0.13175(12) 0.0267(4) Uani 1 1 d . . . . .
H20A H 0.6630 0.9679 -0.1807 0.032 Uiso 1 1 calc R U . . .
H20B H 0.5929 1.0081 -0.0939 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4363(2) 1.01202(12) -0.16308(13) 0.0322(5) Uani 1 1 d . . . . .
H21A H 0.3625 1.0418 -0.1192 0.039 Uiso 1 1 calc R U . . .
H21B H 0.4532 1.0546 -0.2169 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3867(2) 0.93440(12) -0.17820(12) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.2800 0.9456 -0.1698 0.031 Uiso 1 1 calc R U . . .
H22B H 0.4316 0.9216 -0.2367 0.031 Uiso 1 1 calc R U . . .
C23 C 0.29080(19) 0.74730(11) -0.08146(11) 0.0200(4) Uani 1 1 d . . . . .
C24 C 0.2552(2) 0.76600(13) -0.16215(12) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.3083 0.8006 -0.2086 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1443(2) 0.73511(14) -0.17537(12) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.1216 0.7489 -0.2304 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0662(2) 0.68403(13) -0.10851(13) 0.0289(4) Uani 1 1 d . . . . .
H26 H -0.0111 0.6636 -0.1173 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1016(2) 0.66310(12) -0.02912(12) 0.0251(4) Uani 1 1 d . . . . .
H27 H 0.0492 0.6275 0.0166 0.030 Uiso 1 1 calc R U . . .
C28 C 0.21309(19) 0.69371(11) -0.01578(11) 0.0216(4) Uani 1 1 d . . . . .
H28 H 0.2371 0.6780 0.0390 0.026 Uiso 1 1 calc R U . . .
F1 F 0.30658(12) 0.82292(7) 0.11061(7) 0.0286(3) Uani 1 1 d . . . . .
F2 F 0.35868(17) 0.79265(9) 0.23437(10) 0.0558(4) Uani 1 1 d . . . . .
F3 F 0.18103(13) 0.75042(8) 0.21709(8) 0.0430(3) Uani 1 1 d . . . . .
C12 C 0.5049(4) 0.44968(18) 0.27960(18) 0.0710(11) Uani 1 1 d D . . . .
F22A F 0.6091(5) 0.4228(3) 0.3089(3) 0.0961(13) Uani 0.7 1 d D U P A 3
F23A F 0.3788(3) 0.45497(15) 0.33881(15) 0.0826(10) Uani 0.7 1 d D U P A 3
F21A F 0.4856(3) 0.37734(11) 0.24891(13) 0.0566(6) Uani 0.7 1 d D U P A 3
F21B F 0.4221(10) 0.4174(6) 0.3136(6) 0.102(3) Uani 0.3 1 d D U P A 4
F22B F 0.6525(7) 0.4028(4) 0.2782(4) 0.0537(18) Uani 0.3 1 d D U P A 4
F23B F 0.5380(6) 0.4829(3) 0.3576(3) 0.0616(14) Uani 0.3 1 d D U P A 4
F7 F 0.68180(13) 0.65239(7) -0.07876(7) 0.0331(3) Uani 1 1 d . . . . .
F8 F 0.82702(12) 0.55129(8) -0.01516(8) 0.0372(3) Uani 1 1 d . . . . .
F9 F 0.65677(14) 0.51940(8) -0.05362(8) 0.0401(3) Uani 1 1 d . . . . .
B2 B 0.0237(2) 0.21553(12) 0.50284(12) 0.0173(4) Uani 1 1 d . . . . .
C29 C 0.12625(18) 0.18706(11) 0.56947(11) 0.0181(3) Uani 1 1 d . . . . .
C30 C 0.07777(18) 0.11804(11) 0.62321(11) 0.0186(4) Uani 1 1 d . . . . .
C31 C -0.04084(18) 0.09428(11) 0.59804(11) 0.0179(3) Uani 1 1 d . . . . .
C32 C -0.07726(18) 0.14600(11) 0.52606(11) 0.0175(3) Uani 1 1 d . . . . .
C33 C 0.01777(17) 0.29987(11) 0.42994(11) 0.0162(3) Uani 1 1 d . . . . .
C34 C 0.09981(18) 0.29946(11) 0.34582(11) 0.0180(3) Uani 1 1 d . . . . .
C35 C 0.0937(2) 0.37293(12) 0.28189(11) 0.0233(4) Uani 1 1 d . . . . .
H35 H 0.1517 0.3700 0.2258 0.028 Uiso 1 1 calc R U . . .
C36 C 0.0027(2) 0.45032(12) 0.30032(12) 0.0254(4) Uani 1 1 d . . . . .
C37 C -0.07981(19) 0.45436(11) 0.38245(11) 0.0219(4) Uani 1 1 d . . . . .
H37 H -0.1421 0.5074 0.3956 0.026 Uiso 1 1 calc R U . . .
C38 C -0.07106(18) 0.38053(11) 0.44543(11) 0.0176(3) Uani 1 1 d . . . . .
C39 C 0.20050(19) 0.21808(11) 0.32064(11) 0.0211(4) Uani 1 1 d . . . . .
C40 C -0.0074(3) 0.52991(13) 0.23192(13) 0.0397(6) Uani 1 1 d D . . . .
C41 C -0.16037(19) 0.39201(11) 0.53299(11) 0.0219(4) Uani 1 1 d . . . . .
C42 C 0.24554(19) 0.22362(11) 0.57650(11) 0.0196(4) Uani 1 1 d . . . . .
C43 C 0.25859(19) 0.30973(12) 0.54059(12) 0.0230(4) Uani 1 1 d . . . . .
H43 H 0.1903 0.3458 0.5089 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3697(2) 0.34321(12) 0.55062(13) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.3765 0.4019 0.5261 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4706(2) 0.29173(13) 0.59613(12) 0.0289(4) Uani 1 1 d . . . . .
H45 H 0.5445 0.3154 0.6046 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4633(2) 0.20528(13) 0.62929(12) 0.0281(4) Uani 1 1 d . . . . .
H46 H 0.5344 0.1690 0.6588 0.034 Uiso 1 1 calc R U . . .
C47 C 0.3528(2) 0.17190(12) 0.61951(11) 0.0241(4) Uani 1 1 d . . . . .
H47 H 0.3492 0.1125 0.6424 0.029 Uiso 1 1 calc R U . . .
C48 C 0.1063(2) 0.05875(11) 0.70460(11) 0.0219(4) Uani 1 1 d . . . . .
H48A H 0.1217 0.0915 0.7445 0.026 Uiso 1 1 calc R U . . .
H48B H 0.1922 0.0118 0.6926 0.026 Uiso 1 1 calc R U . . .
C49 C -0.0326(2) 0.02138(12) 0.74190(11) 0.0242(4) Uani 1 1 d . . . . .
H49A H -0.1049 0.0590 0.7798 0.029 Uiso 1 1 calc R U . . .
H49B H -0.0105 -0.0380 0.7753 0.029 Uiso 1 1 calc R U . . .
C50 C -0.0899(2) 0.01946(11) 0.66317(11) 0.0219(4) Uani 1 1 d . . . . .
H50A H -0.0479 -0.0363 0.6420 0.026 Uiso 1 1 calc R U . . .
H50B H -0.1968 0.0278 0.6773 0.026 Uiso 1 1 calc R U . . .
C51 C -0.18901(18) 0.13681(11) 0.48574(10) 0.0174(3) Uani 1 1 d . . . . .
C52 C -0.26115(19) 0.20696(11) 0.43412(11) 0.0209(4) Uani 1 1 d . . . . .
H52 H -0.2339 0.2619 0.4219 0.025 Uiso 1 1 calc R U . . .
C53 C -0.3716(2) 0.19739(12) 0.40061(11) 0.0238(4) Uani 1 1 d . . . . .
H53 H -0.4200 0.2459 0.3664 0.029 Uiso 1 1 calc R U . . .
C54 C -0.41193(19) 0.11758(12) 0.41662(11) 0.0232(4) Uani 1 1 d . . . . .
H54 H -0.4888 0.1115 0.3945 0.028 Uiso 1 1 calc R U . . .
C55 C -0.33895(19) 0.04672(12) 0.46533(12) 0.0229(4) Uani 1 1 d . . . . .
H55 H -0.3645 -0.0085 0.4755 0.027 Uiso 1 1 calc R U . . .
C56 C -0.22919(18) 0.05603(11) 0.49911(11) 0.0199(4) Uani 1 1 d . . . . .
H56 H -0.1799 0.0068 0.5321 0.024 Uiso 1 1 calc R U . . .
F10 F 0.20618(12) 0.15219(7) 0.38749(7) 0.0282(3) Uani 1 1 d . . . . .
F11 F 0.16138(15) 0.18951(8) 0.26182(8) 0.0429(3) Uani 1 1 d . . . . .
F12 F 0.33602(12) 0.22906(7) 0.28786(9) 0.0404(3) Uani 1 1 d . . . . .
F15A F -0.0524(5) 0.60245(18) 0.2653(2) 0.0753(11) Uani 0.55 1 d D U P B 1
F13A F -0.0754(5) 0.5283(4) 0.1770(3) 0.0837(17) Uani 0.55 1 d D U P B 1
F14A F 0.1306(4) 0.5418(2) 0.1880(2) 0.0591(11) Uani 0.55 1 d D U P B 1
F15B F -0.1366(4) 0.5860(2) 0.2494(2) 0.0616(11) Uani 0.45 1 d D U P B 2
F13B F -0.0185(6) 0.5103(3) 0.1587(3) 0.0520(12) Uani 0.45 1 d D U P B 2
F14B F 0.0914(6) 0.5686(3) 0.2140(4) 0.0768(17) Uani 0.45 1 d D U P B 2
F16 F -0.16194(12) 0.31697(7) 0.58832(7) 0.0311(3) Uani 1 1 d . . . . .
F17 F -0.29880(12) 0.42855(7) 0.53149(7) 0.0352(3) Uani 1 1 d . . . . .
F18 F -0.11342(15) 0.44409(9) 0.56747(8) 0.0443(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C5 1.591(2) . ?
B1 C4 1.591(3) . ?
B1 C1 1.591(3) . ?
C1 C2 1.352(2) . ?
C1 C14 1.471(2) . ?
C2 C3 1.488(2) . ?
C2 C20 1.503(2) . ?
C3 C4 1.350(2) . ?
C3 C22 1.499(2) . ?
C4 C23 1.469(2) . ?
C5 C10 1.401(2) . ?
C5 C6 1.402(2) . ?
C6 C7 1.386(3) . ?
C6 C11 1.497(2) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 C12 1.487(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.493(2) . ?
C11 F2 1.326(2) . ?
C11 F3 1.336(2) . ?
C11 F1 1.336(2) . ?
C13 F9 1.332(2) . ?
C13 F8 1.336(2) . ?
C13 F7 1.346(2) . ?
C14 C19 1.398(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.543(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.539(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.398(3) . ?
C23 C24 1.404(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C12 F21B 1.037(8) . ?
C12 F22A 1.181(5) . ?
C12 F23A 1.352(4) . ?
C12 F21A 1.441(4) . ?
C12 F22B 1.447(7) . ?
C12 F23B 1.626(6) . ?
B2 C29 1.589(2) . ?
B2 C33 1.591(2) . ?
B2 C32 1.591(2) . ?
C29 C30 1.354(2) . ?
C29 C42 1.471(2) . ?
C30 C31 1.485(2) . ?
C30 C48 1.500(2) . ?
C31 C32 1.355(2) . ?
C31 C50 1.501(2) . ?
C32 C51 1.469(2) . ?
C33 C34 1.403(2) . ?
C33 C38 1.406(2) . ?
C34 C35 1.390(2) . ?
C34 C39 1.499(2) . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 C40 1.499(3) . ?
C37 C38 1.386(2) . ?
C37 H37 0.9500 . ?
C38 C41 1.497(2) . ?
C39 F11 1.332(2) . ?
C39 F12 1.332(2) . ?
C39 F10 1.342(2) . ?
C40 F14B 1.214(5) . ?
C40 F13A 1.260(5) . ?
C40 F15A 1.329(4) . ?
C40 F13B 1.346(5) . ?
C40 F15B 1.360(4) . ?
C40 F14A 1.390(4) . ?
C41 F18 1.334(2) . ?
C41 F16 1.336(2) . ?
C41 F17 1.338(2) . ?
C42 C43 1.401(2) . ?
C42 C47 1.405(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.544(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.546(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.403(2) . ?
C51 C56 1.405(2) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 H56 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
C5 B1 C4 127.16(15) . . ?
C5 B1 C1 125.84(15) . . ?
C4 B1 C1 106.94(14) . . ?
C2 C1 C14 125.39(16) . . ?
C2 C1 B1 103.18(15) . . ?
C14 C1 B1 131.42(15) . . ?
C1 C2 C3 113.20(15) . . ?
C1 C2 C20 138.12(17) . . ?
C3 C2 C20 108.54(15) . . ?
C4 C3 C2 113.39(15) . . ?
C4 C3 C22 137.46(17) . . ?
C2 C3 C22 108.98(15) . . ?
C3 C4 C23 125.01(16) . . ?
C3 C4 B1 103.15(15) . . ?
C23 C4 B1 131.79(15) . . ?
C10 C5 C6 115.50(15) . . ?
C10 C5 B1 121.50(15) . . ?
C6 C5 B1 122.98(15) . . ?
C7 C6 C5 122.43(16) . . ?
C7 C6 C11 116.40(16) . . ?
C5 C6 C11 121.17(15) . . ?
C8 C7 C6 119.72(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.04(18) . . ?
C9 C8 C12 119.78(19) . . ?
C7 C8 C12 120.18(19) . . ?
C8 C9 C10 119.26(17) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C5 123.05(16) . . ?
C9 C10 C13 116.41(16) . . ?
C5 C10 C13 120.54(15) . . ?
F2 C11 F3 105.59(16) . . ?
F2 C11 F1 107.07(16) . . ?
F3 C11 F1 106.41(14) . . ?
F2 C11 C6 112.29(15) . . ?
F3 C11 C6 112.20(15) . . ?
F1 C11 C6 112.79(14) . . ?
F9 C13 F8 106.29(15) . . ?
F9 C13 F7 106.79(15) . . ?
F8 C13 F7 106.12(14) . . ?
F9 C13 C10 112.55(15) . . ?
F8 C13 C10 112.23(15) . . ?
F7 C13 C10 112.38(14) . . ?
C19 C14 C15 117.44(17) . . ?
C19 C14 C1 122.48(16) . . ?
C15 C14 C1 120.08(17) . . ?
C16 C15 C14 121.39(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.23(19) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.65(18) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.22(19) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.99(18) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C2 C20 C21 102.91(15) . . ?
C2 C20 H20A 111.2 . . ?
C21 C20 H20A 111.2 . . ?
C2 C20 H20B 111.2 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C20 105.47(15) . . ?
C22 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.8 . . ?
C3 C22 C21 102.86(15) . . ?
C3 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C3 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C28 C23 C24 117.36(16) . . ?
C28 C23 C4 122.27(16) . . ?
C24 C23 C4 120.34(16) . . ?
C25 C24 C23 121.31(17) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.18(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.51(17) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.42(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 121.17(17) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
F22A C12 F23A 114.1(3) . . ?
F22A C12 F21A 105.1(3) . . ?
F23A C12 F21A 94.5(3) . . ?
F21B C12 F22B 117.8(6) . . ?
F21B C12 C8 129.9(6) . . ?
F22A C12 C8 118.6(4) . . ?
F23A C12 C8 112.2(2) . . ?
F21A C12 C8 109.0(2) . . ?
F22B C12 C8 109.5(3) . . ?
F21B C12 F23B 99.7(6) . . ?
F22B C12 F23B 79.6(4) . . ?
C8 C12 F23B 104.1(3) . . ?
C29 B2 C33 126.56(15) . . ?
C29 B2 C32 106.78(14) . . ?
C33 B2 C32 126.59(15) . . ?
C30 C29 C42 125.41(16) . . ?
C30 C29 B2 103.42(15) . . ?
C42 C29 B2 131.16(15) . . ?
C29 C30 C31 113.11(15) . . ?
C29 C30 C48 137.95(16) . . ?
C31 C30 C48 108.91(14) . . ?
C32 C31 C30 113.31(15) . . ?
C32 C31 C50 137.85(16) . . ?
C30 C31 C50 108.80(14) . . ?
C31 C32 C51 125.16(15) . . ?
C31 C32 B2 103.18(14) . . ?
C51 C32 B2 131.63(15) . . ?
C34 C33 C38 115.08(15) . . ?
C34 C33 B2 122.81(15) . . ?
C38 C33 B2 122.12(15) . . ?
C35 C34 C33 122.83(16) . . ?
C35 C34 C39 116.44(15) . . ?
C33 C34 C39 120.73(15) . . ?
C36 C35 C34 119.68(16) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.78(16) . . ?
C35 C36 C40 120.50(17) . . ?
C37 C36 C40 119.72(17) . . ?
C36 C37 C38 119.60(16) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 123.02(16) . . ?
C37 C38 C41 115.74(15) . . ?
C33 C38 C41 121.22(15) . . ?
F11 C39 F12 106.45(15) . . ?
F11 C39 F10 106.29(14) . . ?
F12 C39 F10 106.39(14) . . ?
F11 C39 C34 112.46(14) . . ?
F12 C39 C34 112.53(14) . . ?
F10 C39 C34 112.25(14) . . ?
F13A C40 F15A 113.1(4) . . ?
F14B C40 F13B 107.4(4) . . ?
F14B C40 F15B 110.2(4) . . ?
F13B C40 F15B 99.3(3) . . ?
F13A C40 F14A 107.4(3) . . ?
F15A C40 F14A 98.8(3) . . ?
F14B C40 C36 116.3(3) . . ?
F13A C40 C36 114.8(3) . . ?
F15A C40 C36 111.6(2) . . ?
F13B C40 C36 110.8(3) . . ?
F15B C40 C36 111.6(2) . . ?
F14A C40 C36 109.9(2) . . ?
F18 C41 F16 107.12(15) . . ?
F18 C41 F17 105.93(15) . . ?
F16 C41 F17 106.21(14) . . ?
F18 C41 C38 112.00(14) . . ?
F16 C41 C38 113.08(14) . . ?
F17 C41 C38 112.03(15) . . ?
C43 C42 C47 117.29(16) . . ?
C43 C42 C29 122.31(16) . . ?
C47 C42 C29 120.40(16) . . ?
C44 C43 C42 120.99(17) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 120.41(17) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.61(17) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.04(18) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 121.56(17) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C30 C48 C49 103.66(14) . . ?
C30 C48 H48A 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C30 C48 H48B 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C48 C49 C50 105.26(14) . . ?
C48 C49 H49A 110.7 . . ?
C50 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C31 C50 C49 103.62(14) . . ?
C31 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C31 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C52 C51 C56 117.31(16) . . ?
C52 C51 C32 122.38(15) . . ?
C56 C51 C32 120.30(15) . . ?
C53 C52 C51 121.06(16) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.51(17) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.33(16) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.35(16) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 121.38(16) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?

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
C5 B1 C1 C2 -173.75(16) . . . . ?
C4 B1 C1 C2 3.69(18) . . . . ?
C5 B1 C1 C14 5.6(3) . . . . ?
C4 B1 C1 C14 -176.97(17) . . . . ?
C14 C1 C2 C3 177.88(16) . . . . ?
B1 C1 C2 C3 -2.72(19) . . . . ?
C14 C1 C2 C20 -7.0(3) . . . . ?
B1 C1 C2 C20 172.4(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C20 C2 C3 C4 -175.91(15) . . . . ?
C1 C2 C3 C22 176.82(15) . . . . ?
C20 C2 C3 C22 0.28(19) . . . . ?
C2 C3 C4 C23 179.55(15) . . . . ?
C22 C3 C4 C23 4.9(3) . . . . ?
C2 C3 C4 B1 1.83(19) . . . . ?
C22 C3 C4 B1 -172.8(2) . . . . ?
C5 B1 C4 C3 174.05(17) . . . . ?
C1 B1 C4 C3 -3.34(18) . . . . ?
C5 B1 C4 C23 -3.4(3) . . . . ?
C1 B1 C4 C23 179.17(17) . . . . ?
C4 B1 C5 C10 92.2(2) . . . . ?
C1 B1 C5 C10 -90.9(2) . . . . ?
C4 B1 C5 C6 -88.9(2) . . . . ?
C1 B1 C5 C6 88.0(2) . . . . ?
C10 C5 C6 C7 -0.4(3) . . . . ?
B1 C5 C6 C7 -179.37(17) . . . . ?
C10 C5 C6 C11 178.95(16) . . . . ?
B1 C5 C6 C11 0.0(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C11 C6 C7 C8 -179.1(2) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C12 180.0(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C12 C8 C9 C10 179.6(3) . . . . ?
C8 C9 C10 C5 0.6(3) . . . . ?
C8 C9 C10 C13 -179.1(2) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
B1 C5 C10 C9 178.94(17) . . . . ?
C6 C5 C10 C13 179.70(16) . . . . ?
B1 C5 C10 C13 -1.3(3) . . . . ?
C7 C6 C11 F2 67.8(2) . . . . ?
C5 C6 C11 F2 -111.66(19) . . . . ?
C7 C6 C11 F3 -51.0(2) . . . . ?
C5 C6 C11 F3 129.59(17) . . . . ?
C7 C6 C11 F1 -171.15(17) . . . . ?
C5 C6 C11 F1 9.4(2) . . . . ?
C9 C10 C13 F9 61.2(2) . . . . ?
C5 C10 C13 F9 -118.54(18) . . . . ?
C9 C10 C13 F8 -58.7(2) . . . . ?
C5 C10 C13 F8 121.60(18) . . . . ?
C9 C10 C13 F7 -178.20(17) . . . . ?
C5 C10 C13 F7 2.1(2) . . . . ?
C2 C1 C14 C19 156.03(18) . . . . ?
B1 C1 C14 C19 -23.2(3) . . . . ?
C2 C1 C14 C15 -23.2(3) . . . . ?
B1 C1 C14 C15 157.61(18) . . . . ?
C19 C14 C15 C16 -2.9(3) . . . . ?
C1 C14 C15 C16 176.36(17) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C17 C18 C19 C14 -0.8(3) . . . . ?
C15 C14 C19 C18 2.9(3) . . . . ?
C1 C14 C19 C18 -176.32(17) . . . . ?
C1 C2 C20 C21 -155.5(2) . . . . ?
C3 C2 C20 C21 19.71(19) . . . . ?
C2 C20 C21 C22 -32.19(19) . . . . ?
C4 C3 C22 C21 154.6(2) . . . . ?
C2 C3 C22 C21 -20.20(19) . . . . ?
C20 C21 C22 C3 32.32(19) . . . . ?
C3 C4 C23 C28 -150.98(18) . . . . ?
B1 C4 C23 C28 26.0(3) . . . . ?
C3 C4 C23 C24 27.3(3) . . . . ?
B1 C4 C23 C24 -155.71(18) . . . . ?
C28 C23 C24 C25 2.2(3) . . . . ?
C4 C23 C24 C25 -176.18(17) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C24 C23 C28 C27 -2.4(3) . . . . ?
C4 C23 C28 C27 175.90(16) . . . . ?
C9 C8 C12 F21B -118.8(8) . . . . ?
C7 C8 C12 F21B 61.5(9) . . . . ?
C9 C8 C12 F22A 68.7(5) . . . . ?
C7 C8 C12 F22A -110.9(4) . . . . ?
C9 C8 C12 F23A -154.8(3) . . . . ?
C7 C8 C12 F23A 25.6(5) . . . . ?
C9 C8 C12 F21A -51.4(4) . . . . ?
C7 C8 C12 F21A 128.9(3) . . . . ?
C9 C8 C12 F22B 41.4(5) . . . . ?
C7 C8 C12 F22B -138.3(4) . . . . ?
C9 C8 C12 F23B 125.2(3) . . . . ?
C7 C8 C12 F23B -54.5(4) . . . . ?
C33 B2 C29 C30 172.92(16) . . . . ?
C32 B2 C29 C30 -4.34(18) . . . . ?
C33 B2 C29 C42 -6.3(3) . . . . ?
C32 B2 C29 C42 176.42(17) . . . . ?
C42 C29 C30 C31 -178.01(15) . . . . ?
B2 C29 C30 C31 2.70(19) . . . . ?
C42 C29 C30 C48 4.6(3) . . . . ?
B2 C29 C30 C48 -174.6(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C48 C30 C31 C32 178.34(15) . . . . ?
C29 C30 C31 C50 -178.03(15) . . . . ?
C48 C30 C31 C50 0.09(19) . . . . ?
C30 C31 C32 C51 179.04(15) . . . . ?
C50 C31 C32 C51 -3.4(3) . . . . ?
C30 C31 C32 B2 -3.00(19) . . . . ?
C50 C31 C32 B2 174.5(2) . . . . ?
C29 B2 C32 C31 4.45(18) . . . . ?
C33 B2 C32 C31 -172.81(16) . . . . ?
C29 B2 C32 C51 -177.79(16) . . . . ?
C33 B2 C32 C51 5.0(3) . . . . ?
C29 B2 C33 C34 92.5(2) . . . . ?
C32 B2 C33 C34 -90.8(2) . . . . ?
C29 B2 C33 C38 -87.7(2) . . . . ?
C32 B2 C33 C38 89.0(2) . . . . ?
C38 C33 C34 C35 -0.4(2) . . . . ?
B2 C33 C34 C35 179.37(16) . . . . ?
C38 C33 C34 C39 179.28(15) . . . . ?
B2 C33 C34 C39 -0.9(2) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C39 C34 C35 C36 179.73(17) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C34 C35 C36 C40 -179.00(19) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C40 C36 C37 C38 179.57(19) . . . . ?
C36 C37 C38 C33 -0.6(3) . . . . ?
C36 C37 C38 C41 177.97(17) . . . . ?
C34 C33 C38 C37 1.0(2) . . . . ?
B2 C33 C38 C37 -178.78(16) . . . . ?
C34 C33 C38 C41 -177.50(15) . . . . ?
B2 C33 C38 C41 2.7(2) . . . . ?
C35 C34 C39 F11 -64.1(2) . . . . ?
C33 C34 C39 F11 116.14(18) . . . . ?
C35 C34 C39 F12 56.1(2) . . . . ?
C33 C34 C39 F12 -123.64(17) . . . . ?
C35 C34 C39 F10 176.07(15) . . . . ?
C33 C34 C39 F10 -3.7(2) . . . . ?
C35 C36 C40 F14B -77.5(4) . . . . ?
C37 C36 C40 F14B 102.5(4) . . . . ?
C35 C36 C40 F13A 73.6(4) . . . . ?
C37 C36 C40 F13A -106.4(3) . . . . ?
C35 C36 C40 F15A -156.1(3) . . . . ?
C37 C36 C40 F15A 23.9(4) . . . . ?
C35 C36 C40 F13B 45.4(4) . . . . ?
C37 C36 C40 F13B -134.5(3) . . . . ?
C35 C36 C40 F15B 155.1(3) . . . . ?
C37 C36 C40 F15B -24.9(4) . . . . ?
C35 C36 C40 F14A -47.6(3) . . . . ?
C37 C36 C40 F14A 132.4(3) . . . . ?
C37 C38 C41 F18 -66.7(2) . . . . ?
C33 C38 C41 F18 111.96(18) . . . . ?
C37 C38 C41 F16 172.18(15) . . . . ?
C33 C38 C41 F16 -9.2(2) . . . . ?
C37 C38 C41 F17 52.2(2) . . . . ?
C33 C38 C41 F17 -129.17(16) . . . . ?
C30 C29 C42 C43 -156.90(18) . . . . ?
B2 C29 C42 C43 22.2(3) . . . . ?
C30 C29 C42 C47 23.8(3) . . . . ?
B2 C29 C42 C47 -157.11(18) . . . . ?
C47 C42 C43 C44 -2.7(3) . . . . ?
C29 C42 C43 C44 177.93(17) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C46 2.3(3) . . . . ?
C44 C45 C46 C47 -2.3(3) . . . . ?
C45 C46 C47 C42 -0.2(3) . . . . ?
C43 C42 C47 C46 2.7(3) . . . . ?
C29 C42 C47 C46 -177.99(17) . . . . ?
C29 C30 C48 C49 158.6(2) . . . . ?
C31 C30 C48 C49 -18.82(18) . . . . ?
C30 C48 C49 C50 30.09(18) . . . . ?
C32 C31 C50 C49 -159.0(2) . . . . ?
C30 C31 C50 C49 18.65(18) . . . . ?
C48 C49 C50 C31 -30.03(18) . . . . ?
C31 C32 C51 C52 154.95(17) . . . . ?
B2 C32 C51 C52 -22.4(3) . . . . ?
C31 C32 C51 C56 -24.1(3) . . . . ?
B2 C32 C51 C56 158.59(17) . . . . ?
C56 C51 C52 C53 2.5(3) . . . . ?
C32 C51 C52 C53 -176.54(16) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C53 C54 C55 C56 1.4(3) . . . . ?
C54 C55 C56 C51 0.4(3) . . . . ?
C52 C51 C56 C55 -2.3(2) . . . . ?
C32 C51 C56 C55 176.80(16) . . . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.047


####################################################################### 
# 
# 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_AE091_detwinned
_database_code_depnum_ccdc_archive 'CCDC 1051713'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-07-10 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            'C28 H20 B F9 O'
_chemical_formula_weight         554.25

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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.6666(11)
_cell_length_b                   35.693(5)
_cell_length_c                   15.690(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.689(4)
_cell_angle_gamma                90
_cell_volume                     4851.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9027
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.63

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.466556
_exptl_absorpt_correction_T_max  0.745430
_exptl_absorpt_process_details   'TwinAbs 2012/ (Bruker AXS)'
_exptl_absorpt_special_details   'TwinAbs 2012/ (Bruker AXS)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            8682
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8682
_reflns_number_gt                6195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+16.0770P] 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         8682
_refine_ls_number_parameters     734
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.897
_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
F1 F 1.2185(3) -0.02903(7) 0.26932(19) 0.0243(7) Uani 1 1 d . . . . .
F2 F 1.4132(3) -0.06178(9) 0.3102(2) 0.0328(8) Uani 1 1 d . . . . .
F3 F 1.3410(4) -0.06115(8) 0.17855(19) 0.0303(8) Uani 1 1 d . . . . .
F4 F 1.4011(4) -0.19427(10) 0.3342(3) 0.0541(11) Uani 1 1 d . . . . .
F5 F 1.2548(5) -0.21663(8) 0.2346(2) 0.0435(9) Uani 1 1 d . . . . .
F6 F 1.1858(4) -0.21984(9) 0.3631(2) 0.0439(9) Uani 1 1 d . . . . .
F7 F 0.7096(3) -0.15632(8) 0.2590(2) 0.0305(8) Uani 1 1 d . . . . .
F8 F 0.7138(4) -0.11832(9) 0.36467(19) 0.0318(8) Uani 1 1 d . . . . .
F9 F 0.7087(3) -0.09744(8) 0.2368(2) 0.0276(7) Uani 1 1 d . . . . .
F10 F 0.7289(4) 0.11297(8) 1.0041(2) 0.0325(8) Uani 1 1 d . . . . .
F11 F 0.6150(4) 0.14190(9) 0.9000(2) 0.0404(9) Uani 1 1 d . . . . .
F12 F 0.5471(3) 0.15125(9) 1.0286(2) 0.0348(8) Uani 1 1 d . . . . .
F13A F 0.7990(7) 0.30487(13) 0.9444(4) 0.0498(15) Uani 0.8 1 d . U P A 1
F14A F 0.7804(11) 0.29921(18) 1.0764(4) 0.075(2) Uani 0.8 1 d . U P A 1
F15A F 0.5957(6) 0.28302(14) 0.9926(6) 0.0692(18) Uani 0.8 1 d . U P A 1
F14B F 0.846(3) 0.3060(7) 1.0414(18) 0.056(7) Uani 0.2 1 d . U P A 2
F15B F 0.627(2) 0.2840(5) 1.0510(13) 0.033(4) Uani 0.2 1 d . U P A 2
F13B F 0.708(4) 0.2951(8) 0.9354(18) 0.073(8) Uani 0.2 1 d . U P A 2
F16 F 1.2796(4) 0.23166(8) 0.98589(18) 0.0260(7) Uani 1 1 d . . . . .
F17 F 1.2611(3) 0.19197(8) 1.08664(18) 0.0270(7) Uani 1 1 d . . . . .
F18 F 1.2575(3) 0.17305(8) 0.95695(19) 0.0288(7) Uani 1 1 d . . . . .
O1 O 0.9339(4) -0.04355(9) 0.1745(2) 0.0173(7) Uani 1 1 d . . . . .
H1 H 0.8865 -0.0232 0.1669 0.026 Uiso 1 1 calc R U . . .
O2 O 1.0068(4) 0.11558(9) 0.9148(2) 0.0222(8) Uani 1 1 d . . . . .
H2 H 1.0450 0.0939 0.9161 0.033 Uiso 1 1 calc R U . . .
C1 C 0.8605(5) -0.02616(13) 0.3255(3) 0.0157(10) Uani 1 1 d . . . . .
C2 C 0.8450(6) -0.03268(13) 0.4099(3) 0.0174(11) Uani 1 1 d . . . . .
C3 C 0.7214(6) -0.01481(14) 0.4632(3) 0.0218(12) Uani 1 1 d . . . . .
H3A H 0.6175 -0.0193 0.4372 0.026 Uiso 1 1 calc R U . . .
H3B H 0.7382 0.0125 0.4682 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7367(7) -0.03368(14) 0.5514(3) 0.0275(13) Uani 1 1 d . . . . .
H4A H 0.6340 -0.0377 0.5760 0.033 Uiso 1 1 calc R U . . .
H4B H 0.8004 -0.0183 0.5914 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8162(6) -0.07140(15) 0.5333(3) 0.0242(12) Uani 1 1 d . . . . .
H5A H 0.8739 -0.0808 0.5843 0.029 Uiso 1 1 calc R U . . .
H5B H 0.7405 -0.0906 0.5138 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9235(6) -0.06092(14) 0.4634(3) 0.0166(11) Uani 1 1 d . . . . .
C7 C 1.0730(6) -0.06973(13) 0.4560(3) 0.0176(11) Uani 1 1 d . . . . .
H7 H 1.1289 -0.0544 0.4182 0.021 Uiso 1 1 calc R U . . .
C8 C 1.0251(6) -0.09103(13) 0.2758(3) 0.0140(10) Uani 1 1 d . . . . .
C9 C 1.1868(5) -0.09454(13) 0.2735(3) 0.0141(10) Uani 1 1 d . . . . .
C10 C 1.2600(6) -0.12872(13) 0.2836(3) 0.0190(11) Uani 1 1 d . . . . .
H10 H 1.3691 -0.1303 0.2803 0.023 Uiso 1 1 calc R U . . .
C11 C 1.1751(6) -0.16031(14) 0.2983(3) 0.0205(12) Uani 1 1 d . . . . .
C12 C 1.0155(6) -0.15860(13) 0.3000(3) 0.0175(11) Uani 1 1 d . . . . .
H12 H 0.9569 -0.1806 0.3092 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9421(6) -0.12426(14) 0.2880(3) 0.0163(11) Uani 1 1 d . . . . .
C14 C 1.2869(6) -0.06190(14) 0.2582(3) 0.0200(11) Uani 1 1 d . . . . .
C15 C 1.2535(7) -0.19740(14) 0.3081(4) 0.0287(13) Uani 1 1 d . . . . .
C16 C 0.7693(6) -0.12407(13) 0.2872(3) 0.0189(11) Uani 1 1 d . . . . .
C17 C 0.7766(6) 0.00697(12) 0.2882(3) 0.0138(10) Uani 1 1 d . . . . .
C18 C 0.6481(6) 0.00304(13) 0.2350(3) 0.0191(11) Uani 1 1 d . . . . .
H18 H 0.6104 -0.0213 0.2219 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5723(6) 0.03428(14) 0.1999(3) 0.0243(12) Uani 1 1 d . . . . .
H19 H 0.4845 0.0312 0.1629 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6267(6) 0.06981(15) 0.2197(3) 0.0257(12) Uani 1 1 d . . . . .
H20 H 0.5762 0.0912 0.1961 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7539(6) 0.07422(14) 0.2736(3) 0.0247(12) Uani 1 1 d . . . . .
H21 H 0.7903 0.0986 0.2878 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8285(6) 0.04302(15) 0.3071(3) 0.0251(12) Uani 1 1 d . . . . .
H22 H 0.9168 0.0463 0.3437 0.030 Uiso 1 1 calc R U . . .
C23 C 1.1618(6) -0.09976(13) 0.4981(3) 0.0154(11) Uani 1 1 d . . . . .
C24 C 1.3232(6) -0.09795(15) 0.5020(3) 0.0221(12) Uani 1 1 d . . . . .
H24 H 1.3737 -0.0766 0.4797 0.026 Uiso 1 1 calc R U . . .
C25 C 1.4102(7) -0.12651(16) 0.5375(3) 0.0299(13) Uani 1 1 d . . . . .
H25 H 1.5194 -0.1244 0.5409 0.036 Uiso 1 1 calc R U . . .
C26 C 1.3391(6) -0.15829(16) 0.5681(3) 0.0286(13) Uani 1 1 d . . . . .
H26 H 1.3990 -0.1781 0.5923 0.034 Uiso 1 1 calc R U . . .
C27 C 1.1801(6) -0.16086(15) 0.5632(3) 0.0249(12) Uani 1 1 d . . . . .
H27 H 1.1308 -0.1825 0.5846 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0917(6) -0.13230(14) 0.5277(3) 0.0203(12) Uani 1 1 d . . . . .
H28 H 0.9827 -0.1348 0.5234 0.024 Uiso 1 1 calc R U . . .
C29 C 1.0870(6) 0.10863(13) 1.0709(3) 0.0175(11) Uani 1 1 d . . . . .
C30 C 1.0986(6) 0.11886(14) 1.1541(3) 0.0190(11) Uani 1 1 d . . . . .
C31 C 1.2011(6) 0.10070(15) 1.2217(3) 0.0243(12) Uani 1 1 d . . . . .
H31A H 1.2835 0.0856 1.1959 0.029 Uiso 1 1 calc R U . . .
H31B H 1.1407 0.0845 1.2596 0.029 Uiso 1 1 calc R U . . .
C32 C 1.2680(7) 0.13444(15) 1.2700(3) 0.0275(12) Uani 1 1 d . . . . .
H32A H 1.3645 0.1430 1.2438 0.033 Uiso 1 1 calc R U . . .
H32B H 1.2911 0.1279 1.3303 0.033 Uiso 1 1 calc R U . . .
C33 C 1.1442(6) 0.16524(15) 1.2638(3) 0.0239(12) Uani 1 1 d . . . . .
H33A H 1.0923 0.1681 1.3188 0.029 Uiso 1 1 calc R U . . .
H33B H 1.1906 0.1895 1.2482 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0309(6) 0.15208(14) 1.1948(3) 0.0183(11) Uani 1 1 d . . . . .
C35 C 0.8845(6) 0.16261(13) 1.1827(3) 0.0172(11) Uani 1 1 d . . . . .
H35 H 0.8237 0.1471 1.1457 0.021 Uiso 1 1 calc R U . . .
C36 C 0.9418(6) 0.17162(14) 0.9958(3) 0.0165(11) Uani 1 1 d . . . . .
C37 C 0.7823(6) 0.17746(14) 0.9883(3) 0.0186(11) Uani 1 1 d . . . . .
C38 C 0.7195(6) 0.21327(14) 0.9895(3) 0.0210(11) Uani 1 1 d . . . . .
H38 H 0.6109 0.2166 0.9836 0.025 Uiso 1 1 calc R U . . .
C39 C 0.8147(6) 0.24396(14) 0.9994(3) 0.0227(12) Uani 1 1 d . . . . .
C40 C 0.9723(6) 0.23952(14) 1.0058(3) 0.0208(12) Uani 1 1 d . . . . .
H40 H 1.0374 0.2608 1.0123 0.025 Uiso 1 1 calc R U . . .
C41 C 1.0358(6) 0.20373(14) 1.0029(3) 0.0181(11) Uani 1 1 d . . . . .
C42 C 0.6714(6) 0.14599(15) 0.9798(3) 0.0237(12) Uani 1 1 d . . . . .
C43 C 0.7472(7) 0.28246(15) 1.0050(4) 0.0289(13) Uani 1 1 d . . . . .
C44 C 1.2084(6) 0.20017(14) 1.0085(3) 0.0211(12) Uani 1 1 d . . . . .
C45 C 1.1631(6) 0.07258(14) 1.0468(3) 0.0178(11) Uani 1 1 d . . . . .
C46 C 1.2861(6) 0.07250(14) 0.9923(3) 0.0183(11) Uani 1 1 d . . . . .
H46 H 1.3254 0.0956 0.9719 0.022 Uiso 1 1 calc R U . . .
C47 C 1.3521(6) 0.03919(15) 0.9673(3) 0.0216(12) Uani 1 1 d . . . . .
H47 H 1.4367 0.0394 0.9301 0.026 Uiso 1 1 calc R U . . .
C48 C 1.2953(6) 0.00550(14) 0.9964(3) 0.0198(11) Uani 1 1 d . . . . .
H48 H 1.3392 -0.0174 0.9782 0.024 Uiso 1 1 calc R U . . .
C49 C 1.1754(6) 0.00518(14) 1.0516(3) 0.0239(12) Uani 1 1 d . . . . .
H49 H 1.1375 -0.0179 1.0725 0.029 Uiso 1 1 calc R U . . .
C50 C 1.1100(6) 0.03849(14) 1.0767(3) 0.0185(11) Uani 1 1 d . . . . .
H50 H 1.0272 0.0381 1.1150 0.022 Uiso 1 1 calc R U . . .
C51 C 0.8050(6) 0.19460(14) 1.2185(3) 0.0201(11) Uani 1 1 d . . . . .
C52 C 0.8799(7) 0.22602(14) 1.2523(3) 0.0240(12) Uani 1 1 d . . . . .
H52 H 0.9894 0.2273 1.2518 0.029 Uiso 1 1 calc R U . . .
C53 C 0.7990(8) 0.25518(15) 1.2862(3) 0.0303(14) Uani 1 1 d . . . . .
H53 H 0.8525 0.2763 1.3090 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6397(7) 0.25385(16) 1.2872(3) 0.0302(14) Uani 1 1 d . . . . .
H54 H 0.5839 0.2737 1.3123 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5615(7) 0.22363(16) 1.2517(4) 0.0306(14) Uani 1 1 d . . . . .
H55 H 0.4519 0.2230 1.2512 0.037 Uiso 1 1 calc R U . . .
C56 C 0.6425(6) 0.19457(16) 1.2174(3) 0.0242(12) Uani 1 1 d . . . . .
H56 H 0.5879 0.1741 1.1923 0.029 Uiso 1 1 calc R U . . .
B1 B 0.9409(6) -0.05189(15) 0.2594(3) 0.0125(11) Uani 1 1 d . . . . .
B2 B 1.0122(7) 0.13021(16) 0.9934(4) 0.0174(12) 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
F1 C14 1.329(6) . ?
F2 C14 1.345(6) . ?
F3 C14 1.348(6) . ?
F4 C15 1.336(7) . ?
F5 C15 1.341(6) . ?
F6 C15 1.327(6) . ?
F7 C16 1.332(5) . ?
F8 C16 1.336(6) . ?
F9 C16 1.334(6) . ?
F10 C42 1.331(6) . ?
F11 C42 1.339(6) . ?
F12 C42 1.352(6) . ?
F13A C43 1.330(8) . ?
F14A C43 1.294(8) . ?
F15A C43 1.322(8) . ?
F14B C43 1.32(3) . ?
F15B C43 1.288(18) . ?
F13B C43 1.22(3) . ?
F16 C44 1.335(6) . ?
F17 C44 1.328(6) . ?
F18 C44 1.339(6) . ?
O1 B1 1.365(6) . ?
O2 B2 1.339(7) . ?
C1 C2 1.355(7) . ?
C1 C17 1.497(6) . ?
C1 B1 1.564(7) . ?
C2 C6 1.467(7) . ?
C2 C3 1.519(7) . ?
C3 C4 1.541(7) . ?
C4 C5 1.543(7) . ?
C5 C6 1.506(7) . ?
C6 C7 1.341(7) . ?
C7 C23 1.466(7) . ?
C8 C13 1.403(7) . ?
C8 C9 1.409(7) . ?
C8 B1 1.594(7) . ?
C9 C10 1.382(7) . ?
C9 C14 1.476(7) . ?
C10 C11 1.370(7) . ?
C11 C12 1.385(7) . ?
C11 C15 1.494(7) . ?
C12 C13 1.391(7) . ?
C13 C16 1.497(7) . ?
C17 C18 1.380(7) . ?
C17 C22 1.392(7) . ?
C18 C19 1.399(7) . ?
C19 C20 1.385(7) . ?
C20 C21 1.379(8) . ?
C21 C22 1.384(7) . ?
C23 C28 1.396(7) . ?
C23 C24 1.400(7) . ?
C24 C25 1.375(8) . ?
C25 C26 1.384(8) . ?
C26 C27 1.380(8) . ?
C27 C28 1.383(7) . ?
C29 C30 1.357(7) . ?
C29 C45 1.500(7) . ?
C29 B2 1.564(8) . ?
C30 C34 1.476(7) . ?
C30 C31 1.509(7) . ?
C31 C32 1.528(7) . ?
C32 C33 1.537(7) . ?
C33 C34 1.514(7) . ?
C34 C35 1.331(7) . ?
C35 C51 1.455(7) . ?
C36 C37 1.399(7) . ?
C36 C41 1.409(7) . ?
C36 B2 1.600(8) . ?
C37 C38 1.390(7) . ?
C37 C42 1.482(7) . ?
C38 C39 1.377(7) . ?
C39 C40 1.376(7) . ?
C39 C43 1.497(7) . ?
C40 C41 1.393(7) . ?
C41 C44 1.501(7) . ?
C45 C46 1.386(7) . ?
C45 C50 1.388(7) . ?
C46 C47 1.381(7) . ?
C47 C48 1.382(7) . ?
C48 C49 1.373(7) . ?
C49 C50 1.379(7) . ?
C51 C52 1.393(7) . ?
C51 C56 1.409(7) . ?
C52 C53 1.371(8) . ?
C53 C54 1.382(9) . ?
C54 C55 1.382(8) . ?
C55 C56 1.372(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C17 117.1(4) . . ?
C2 C1 B1 127.3(4) . . ?
C17 C1 B1 115.2(4) . . ?
C1 C2 C6 128.3(5) . . ?
C1 C2 C3 123.9(5) . . ?
C6 C2 C3 107.2(4) . . ?
C2 C3 C4 105.5(4) . . ?
C3 C4 C5 104.1(4) . . ?
C6 C5 C4 101.9(4) . . ?
C7 C6 C2 122.9(5) . . ?
C7 C6 C5 128.6(5) . . ?
C2 C6 C5 107.6(4) . . ?
C6 C7 C23 128.9(5) . . ?
C13 C8 C9 116.3(4) . . ?
C13 C8 B1 121.9(4) . . ?
C9 C8 B1 121.7(4) . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 C14 116.4(4) . . ?
C8 C9 C14 121.6(4) . . ?
C11 C10 C9 119.9(5) . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 C15 120.1(5) . . ?
C12 C11 C15 119.2(5) . . ?
C11 C12 C13 119.3(5) . . ?
C12 C13 C8 121.9(5) . . ?
C12 C13 C16 117.3(5) . . ?
C8 C13 C16 120.8(4) . . ?
F1 C14 F2 106.0(4) . . ?
F1 C14 F3 105.8(4) . . ?
F2 C14 F3 105.3(4) . . ?
F1 C14 C9 114.1(4) . . ?
F2 C14 C9 112.1(4) . . ?
F3 C14 C9 112.8(4) . . ?
F6 C15 F4 106.8(5) . . ?
F6 C15 F5 105.4(4) . . ?
F4 C15 F5 105.9(5) . . ?
F6 C15 C11 113.2(5) . . ?
F4 C15 C11 112.7(4) . . ?
F5 C15 C11 112.4(4) . . ?
F7 C16 F9 106.1(4) . . ?
F7 C16 F8 106.8(4) . . ?
F9 C16 F8 106.5(4) . . ?
F7 C16 C13 112.1(4) . . ?
F9 C16 C13 112.6(4) . . ?
F8 C16 C13 112.3(4) . . ?
C18 C17 C22 118.2(4) . . ?
C18 C17 C1 122.0(4) . . ?
C22 C17 C1 119.8(4) . . ?
C17 C18 C19 121.2(4) . . ?
C20 C19 C18 119.3(5) . . ?
C21 C20 C19 120.2(5) . . ?
C20 C21 C22 119.8(5) . . ?
C21 C22 C17 121.3(5) . . ?
C28 C23 C24 117.9(5) . . ?
C28 C23 C7 122.0(5) . . ?
C24 C23 C7 119.8(5) . . ?
C25 C24 C23 121.2(5) . . ?
C24 C25 C26 120.3(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.9(5) . . ?
C27 C28 C23 120.4(5) . . ?
C30 C29 C45 117.0(4) . . ?
C30 C29 B2 129.3(5) . . ?
C45 C29 B2 113.7(4) . . ?
C29 C30 C34 127.8(5) . . ?
C29 C30 C31 125.8(5) . . ?
C34 C30 C31 105.9(4) . . ?
C30 C31 C32 102.5(4) . . ?
C31 C32 C33 106.2(4) . . ?
C34 C33 C32 105.1(4) . . ?
C35 C34 C30 123.7(5) . . ?
C35 C34 C33 127.5(5) . . ?
C30 C34 C33 107.5(4) . . ?
C34 C35 C51 128.8(5) . . ?
C37 C36 C41 116.9(5) . . ?
C37 C36 B2 120.8(5) . . ?
C41 C36 B2 122.2(4) . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 C42 116.4(5) . . ?
C36 C37 C42 122.1(5) . . ?
C39 C38 C37 119.9(5) . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 C43 119.3(5) . . ?
C38 C39 C43 120.2(5) . . ?
C39 C40 C41 119.7(5) . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 C44 118.1(5) . . ?
C36 C41 C44 120.6(5) . . ?
F10 C42 F11 107.1(4) . . ?
F10 C42 F12 105.0(4) . . ?
F11 C42 F12 105.6(4) . . ?
F10 C42 C37 114.2(4) . . ?
F11 C42 C37 112.6(4) . . ?
F12 C42 C37 111.7(4) . . ?
F13B C43 F15B 106.1(18) . . ?
F13B C43 F14B 108(2) . . ?
F15B C43 F14B 104.9(15) . . ?
F14A C43 F15A 108.4(7) . . ?
F14A C43 F13A 105.6(6) . . ?
F15A C43 F13A 103.9(6) . . ?
F13B C43 C39 112.7(14) . . ?
F15B C43 C39 113.4(9) . . ?
F14A C43 C39 113.4(5) . . ?
F14B C43 C39 111.1(12) . . ?
F15A C43 C39 113.2(5) . . ?
F13A C43 C39 111.7(5) . . ?
F17 C44 F16 106.4(4) . . ?
F17 C44 F18 107.0(4) . . ?
F16 C44 F18 106.9(4) . . ?
F17 C44 C41 112.8(4) . . ?
F16 C44 C41 112.4(4) . . ?
F18 C44 C41 111.1(4) . . ?
C46 C45 C50 118.4(5) . . ?
C46 C45 C29 120.6(4) . . ?
C50 C45 C29 120.9(4) . . ?
C47 C46 C45 120.6(5) . . ?
C46 C47 C48 120.0(5) . . ?
C49 C48 C47 120.0(5) . . ?
C48 C49 C50 119.9(5) . . ?
C49 C50 C45 121.1(5) . . ?
C52 C51 C56 117.4(5) . . ?
C52 C51 C35 123.9(5) . . ?
C56 C51 C35 118.7(5) . . ?
C53 C52 C51 121.4(5) . . ?
C52 C53 C54 120.1(6) . . ?
C53 C54 C55 120.0(5) . . ?
C56 C55 C54 119.9(6) . . ?
C55 C56 C51 121.2(6) . . ?
O1 B1 C1 120.7(4) . . ?
O1 B1 C8 110.8(4) . . ?
C1 B1 C8 128.2(4) . . ?
O2 B2 C29 121.8(5) . . ?
O2 B2 C36 112.3(5) . . ?
C29 B2 C36 125.9(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
C17 C1 C2 C6 -174.5(4) . . . . ?
B1 C1 C2 C6 13.1(8) . . . . ?
C17 C1 C2 C3 15.1(7) . . . . ?
B1 C1 C2 C3 -157.2(5) . . . . ?
C1 C2 C3 C4 173.7(5) . . . . ?
C6 C2 C3 C4 1.6(5) . . . . ?
C2 C3 C4 C5 -23.2(5) . . . . ?
C3 C4 C5 C6 35.4(5) . . . . ?
C1 C2 C6 C7 39.8(8) . . . . ?
C3 C2 C6 C7 -148.6(5) . . . . ?
C1 C2 C6 C5 -150.1(5) . . . . ?
C3 C2 C6 C5 21.6(5) . . . . ?
C4 C5 C6 C7 133.9(5) . . . . ?
C4 C5 C6 C2 -35.6(5) . . . . ?
C2 C6 C7 C23 -172.8(5) . . . . ?
C5 C6 C7 C23 19.2(9) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
B1 C8 C9 C10 -176.8(4) . . . . ?
C13 C8 C9 C14 177.9(4) . . . . ?
B1 C8 C9 C14 1.8(7) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C14 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 2.4(7) . . . . ?
C9 C10 C11 C15 179.2(5) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C15 C11 C12 C13 -177.8(4) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
C11 C12 C13 C16 177.9(5) . . . . ?
C9 C8 C13 C12 2.1(7) . . . . ?
B1 C8 C13 C12 178.2(4) . . . . ?
C9 C8 C13 C16 -177.0(4) . . . . ?
B1 C8 C13 C16 -0.9(7) . . . . ?
C10 C9 C14 F1 -164.6(4) . . . . ?
C8 C9 C14 F1 16.7(7) . . . . ?
C10 C9 C14 F2 -44.1(6) . . . . ?
C8 C9 C14 F2 137.2(5) . . . . ?
C10 C9 C14 F3 74.5(6) . . . . ?
C8 C9 C14 F3 -104.2(5) . . . . ?
C10 C11 C15 F6 146.0(5) . . . . ?
C12 C11 C15 F6 -37.2(7) . . . . ?
C10 C11 C15 F4 24.7(7) . . . . ?
C12 C11 C15 F4 -158.5(5) . . . . ?
C10 C11 C15 F5 -94.8(6) . . . . ?
C12 C11 C15 F5 81.9(6) . . . . ?
C12 C13 C16 F7 -29.3(6) . . . . ?
C8 C13 C16 F7 149.9(4) . . . . ?
C12 C13 C16 F9 -148.8(4) . . . . ?
C8 C13 C16 F9 30.3(6) . . . . ?
C12 C13 C16 F8 90.9(5) . . . . ?
C8 C13 C16 F8 -89.9(5) . . . . ?
C2 C1 C17 C18 -107.9(5) . . . . ?
B1 C1 C17 C18 65.4(6) . . . . ?
C2 C1 C17 C22 72.3(6) . . . . ?
B1 C1 C17 C22 -114.4(5) . . . . ?
C22 C17 C18 C19 0.7(7) . . . . ?
C1 C17 C18 C19 -179.2(5) . . . . ?
C17 C18 C19 C20 -0.6(8) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C20 C21 C22 C17 -0.7(8) . . . . ?
C18 C17 C22 C21 0.0(8) . . . . ?
C1 C17 C22 C21 179.9(5) . . . . ?
C6 C7 C23 C28 25.1(8) . . . . ?
C6 C7 C23 C24 -161.3(5) . . . . ?
C28 C23 C24 C25 -3.0(8) . . . . ?
C7 C23 C24 C25 -176.9(5) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C26 C27 C28 C23 -1.8(8) . . . . ?
C24 C23 C28 C27 3.0(7) . . . . ?
C7 C23 C28 C27 176.7(5) . . . . ?
C45 C29 C30 C34 -178.0(5) . . . . ?
B2 C29 C30 C34 5.7(9) . . . . ?
C45 C29 C30 C31 10.2(7) . . . . ?
B2 C29 C30 C31 -166.0(5) . . . . ?
C29 C30 C31 C32 137.0(5) . . . . ?
C34 C30 C31 C32 -36.3(5) . . . . ?
C30 C31 C32 C33 30.6(5) . . . . ?
C31 C32 C33 C34 -14.1(6) . . . . ?
C29 C30 C34 C35 47.5(8) . . . . ?
C31 C30 C34 C35 -139.4(5) . . . . ?
C29 C30 C34 C33 -144.7(5) . . . . ?
C31 C30 C34 C33 28.4(5) . . . . ?
C32 C33 C34 C35 158.6(5) . . . . ?
C32 C33 C34 C30 -8.5(5) . . . . ?
C30 C34 C35 C51 -179.7(5) . . . . ?
C33 C34 C35 C51 15.1(9) . . . . ?
C41 C36 C37 C38 -1.3(7) . . . . ?
B2 C36 C37 C38 -179.4(4) . . . . ?
C41 C36 C37 C42 179.6(4) . . . . ?
B2 C36 C37 C42 1.5(7) . . . . ?
C36 C37 C38 C39 -0.8(8) . . . . ?
C42 C37 C38 C39 178.3(5) . . . . ?
C37 C38 C39 C40 1.6(8) . . . . ?
C37 C38 C39 C43 -177.0(5) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C43 C39 C40 C41 178.3(5) . . . . ?
C39 C40 C41 C36 -1.8(8) . . . . ?
C39 C40 C41 C44 178.9(5) . . . . ?
C37 C36 C41 C40 2.6(7) . . . . ?
B2 C36 C41 C40 -179.3(5) . . . . ?
C37 C36 C41 C44 -178.1(5) . . . . ?
B2 C36 C41 C44 0.0(7) . . . . ?
C38 C37 C42 F10 -160.9(4) . . . . ?
C36 C37 C42 F10 18.2(7) . . . . ?
C38 C37 C42 F11 76.7(6) . . . . ?
C36 C37 C42 F11 -104.1(6) . . . . ?
C38 C37 C42 F12 -41.9(6) . . . . ?
C36 C37 C42 F12 137.2(5) . . . . ?
C40 C39 C43 F13B 102(2) . . . . ?
C38 C39 C43 F13B -79(2) . . . . ?
C40 C39 C43 F15B -137.3(12) . . . . ?
C38 C39 C43 F15B 41.4(13) . . . . ?
C40 C39 C43 F14A -59.9(9) . . . . ?
C38 C39 C43 F14A 118.8(7) . . . . ?
C40 C39 C43 F14B -19.4(15) . . . . ?
C38 C39 C43 F14B 159.3(14) . . . . ?
C40 C39 C43 F15A 176.1(6) . . . . ?
C38 C39 C43 F15A -5.2(9) . . . . ?
C40 C39 C43 F13A 59.2(8) . . . . ?
C38 C39 C43 F13A -122.1(6) . . . . ?
C40 C41 C44 F17 98.1(5) . . . . ?
C36 C41 C44 F17 -81.2(6) . . . . ?
C40 C41 C44 F16 -22.1(7) . . . . ?
C36 C41 C44 F16 158.5(4) . . . . ?
C40 C41 C44 F18 -141.8(4) . . . . ?
C36 C41 C44 F18 38.9(6) . . . . ?
C30 C29 C45 C46 -115.2(5) . . . . ?
B2 C29 C45 C46 61.6(6) . . . . ?
C30 C29 C45 C50 66.3(6) . . . . ?
B2 C29 C45 C50 -116.8(5) . . . . ?
C50 C45 C46 C47 1.1(7) . . . . ?
C29 C45 C46 C47 -177.3(5) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C46 C47 C48 C49 -1.4(8) . . . . ?
C47 C48 C49 C50 1.2(8) . . . . ?
C48 C49 C50 C45 0.2(8) . . . . ?
C46 C45 C50 C49 -1.3(7) . . . . ?
C29 C45 C50 C49 177.1(5) . . . . ?
C34 C35 C51 C52 19.8(8) . . . . ?
C34 C35 C51 C56 -161.8(5) . . . . ?
C56 C51 C52 C53 2.5(8) . . . . ?
C35 C51 C52 C53 -179.1(5) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C52 C53 C54 C55 -1.9(9) . . . . ?
C53 C54 C55 C56 1.5(8) . . . . ?
C54 C55 C56 C51 0.9(8) . . . . ?
C52 C51 C56 C55 -2.9(8) . . . . ?
C35 C51 C56 C55 178.7(5) . . . . ?
C2 C1 B1 O1 173.2(5) . . . . ?
C17 C1 B1 O1 0.7(6) . . . . ?
C2 C1 B1 C8 -1.1(8) . . . . ?
C17 C1 B1 C8 -173.6(4) . . . . ?
C13 C8 B1 O1 -98.7(5) . . . . ?
C9 C8 B1 O1 77.1(6) . . . . ?
C13 C8 B1 C1 76.0(7) . . . . ?
C9 C8 B1 C1 -108.1(6) . . . . ?
C30 C29 B2 O2 -178.2(5) . . . . ?
C45 C29 B2 O2 5.5(7) . . . . ?
C30 C29 B2 C36 4.7(9) . . . . ?
C45 C29 B2 C36 -171.7(5) . . . . ?
C37 C36 B2 O2 73.8(6) . . . . ?
C41 C36 B2 O2 -104.2(6) . . . . ?
C37 C36 B2 C29 -108.8(6) . . . . ?
C41 C36 B2 C29 73.1(7) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.083

