# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1469228'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-05-04 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 H40 B'
_chemical_formula_sum            'C56 H40 B'
_chemical_formula_weight         723.69

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'

_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                   14.436(8)
_cell_length_b                   9.801(3)
_cell_length_c                   28.668(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.42(3)
_cell_angle_gamma                90
_cell_volume                     3989(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6362
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.19


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2012/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            30879
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8103
_reflns_number_gt                5710
_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. V8.27B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.27B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+3.3977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8103
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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 0.2642(2) 0.8116(3) 0.35235(9) 0.0109(6) Uani 1 1 d . . . . .
C2 C 0.16813(19) 0.7515(3) 0.34646(9) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.1082(2) 0.8391(3) 0.36533(9) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.1563(2) 0.9646(3) 0.38004(9) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.2494(2) 0.9610(3) 0.36845(10) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.3311(2) 0.7647(3) 0.39989(10) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.4227(2) 0.7471(3) 0.38765(9) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.4166(2) 0.7608(3) 0.33766(9) 0.0167(6) Uani 1 1 d . . . . .
C9 C 0.32518(19) 0.7908(3) 0.31565(9) 0.0165(6) Uani 1 1 d . . . . .
C21 C 0.14930(19) 0.6191(3) 0.32305(9) 0.0185(6) Uani 1 1 d . . . . .
C22 C 0.2186(2) 0.5167(3) 0.32970(10) 0.0224(6) Uani 1 1 d . . . . .
H22A H 0.2747 0.5302 0.3523 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0673(2) 0.5940(3) 0.28959(11) 0.0289(7) Uani 1 1 d . . . . .
H23A H 0.0183 0.6600 0.2848 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2068(2) 0.3973(3) 0.30410(12) 0.0324(8) Uani 1 1 d . . . . .
H24A H 0.2542 0.3291 0.3094 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0569(2) 0.4749(4) 0.26368(12) 0.0390(9) Uani 1 1 d . . . . .
H25A H 0.0016 0.4603 0.2407 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1267(2) 0.3761(4) 0.27089(13) 0.0391(9) Uani 1 1 d . . . . .
H26A H 0.1192 0.2940 0.2530 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0104(2) 0.8078(3) 0.37120(9) 0.0206(6) Uani 1 1 d . . . . .
C32 C -0.0121(2) 0.6830(3) 0.38921(11) 0.0295(7) Uani 1 1 d . . . . .
H32A H 0.0361 0.6172 0.3983 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0618(2) 0.9036(4) 0.35881(11) 0.0320(8) Uani 1 1 d . . . . .
H33A H -0.0482 0.9907 0.3471 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1742(2) 0.7469(4) 0.38067(13) 0.0414(10) Uani 1 1 d . . . . .
H34A H -0.2374 0.7258 0.3832 0.050 Uiso 1 1 calc R U . . .
C35 C -0.1038(2) 0.6525(4) 0.39424(12) 0.0369(8) Uani 1 1 d . . . . .
H35A H -0.1178 0.5670 0.4070 0.044 Uiso 1 1 calc R U . . .
C36 C -0.1529(3) 0.8712(4) 0.36356(14) 0.0461(10) Uani 1 1 d . . . . .
H36A H -0.2016 0.9365 0.3548 0.055 Uiso 1 1 calc R U . . .
C41 C 0.1178(2) 1.0746(3) 0.40675(11) 0.0249(7) Uani 1 1 d . . . . .
C42 C 0.0993(3) 1.0491(4) 0.45178(12) 0.0406(9) Uani 1 1 d . . . . .
H42A H 0.1091 0.9603 0.4651 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1021(3) 1.2039(4) 0.38790(17) 0.0511(11) Uani 1 1 d . . . . .
H43A H 0.1151 1.2232 0.3573 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0665(3) 1.1532(5) 0.47755(16) 0.0588(13) Uani 1 1 d . . . . .
H44A H 0.0554 1.1358 0.5087 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0504(3) 1.2801(5) 0.4583(2) 0.0735(17) Uani 1 1 d . . . . .
H45A H 0.0275 1.3508 0.4758 0.088 Uiso 1 1 calc R U . . .
C46 C 0.0676(3) 1.3051(4) 0.4135(2) 0.0756(17) Uani 1 1 d . . . . .
H46A H 0.0555 1.3932 0.4000 0.091 Uiso 1 1 calc R U . . .
C51 C 0.3259(2) 1.0692(3) 0.37486(10) 0.0229(6) Uani 1 1 d . . . . .
C52 C 0.3771(2) 1.0989(3) 0.33912(10) 0.0262(7) Uani 1 1 d . . . . .
H52A H 0.3614 1.0529 0.3096 0.031 Uiso 1 1 calc R U . . .
C53 C 0.4497(2) 1.1929(3) 0.34532(12) 0.0329(8) Uani 1 1 d . . . . .
H53A H 0.4819 1.2127 0.3200 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3516(3) 1.1388(4) 0.41745(12) 0.0364(8) Uani 1 1 d . . . . .
H54A H 0.3174 1.1233 0.4423 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4750(3) 1.2574(4) 0.38808(13) 0.0406(9) Uani 1 1 d . . . . .
H55A H 0.5258 1.3205 0.3928 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4260(3) 1.2301(4) 0.42442(13) 0.0455(10) Uani 1 1 d . . . . .
H56A H 0.4435 1.2743 0.4542 0.055 Uiso 1 1 calc R U . . .
C61 C 0.3011(2) 0.7529(3) 0.44787(10) 0.0232(6) Uani 1 1 d . . . . .
C62 C 0.2266(2) 0.6693(4) 0.45506(11) 0.0308(7) Uani 1 1 d . . . . .
H62A H 0.1961 0.6134 0.4298 0.037 Uiso 1 1 calc R U . . .
C63 C 0.3470(2) 0.8301(4) 0.48627(11) 0.0335(8) Uani 1 1 d . . . . .
H63A H 0.3994 0.8854 0.4828 0.040 Uiso 1 1 calc R U . . .
C64 C 0.3164(3) 0.8260(4) 0.52950(12) 0.0455(10) Uani 1 1 d . . . . .
H64A H 0.3479 0.8790 0.5553 0.055 Uiso 1 1 calc R U . . .
C65 C 0.2407(3) 0.7460(5) 0.53535(12) 0.0510(11) Uani 1 1 d . . . . .
H65A H 0.2192 0.7459 0.5648 0.061 Uiso 1 1 calc R U . . .
C66 C 0.1964(3) 0.6661(4) 0.49836(12) 0.0440(9) Uani 1 1 d . . . . .
H66A H 0.1453 0.6091 0.5025 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5125(2) 0.7192(3) 0.42086(9) 0.0195(6) Uani 1 1 d . . . . .
C72 C 0.5265(2) 0.5963(3) 0.44468(11) 0.0301(7) Uani 1 1 d . . . . .
H72A H 0.4770 0.5312 0.4412 0.036 Uiso 1 1 calc R U . . .
C73 C 0.6692(2) 0.7878(4) 0.45796(11) 0.0335(8) Uani 1 1 d . . . . .
H73A H 0.7173 0.8551 0.4632 0.040 Uiso 1 1 calc R U . . .
C74 C 0.5849(2) 0.8150(3) 0.42791(11) 0.0291(7) Uani 1 1 d . . . . .
H74A H 0.5763 0.9001 0.4119 0.035 Uiso 1 1 calc R U . . .
C75 C 0.6119(2) 0.5667(4) 0.47354(12) 0.0380(8) Uani 1 1 d . . . . .
H75A H 0.6215 0.4805 0.4888 0.046 Uiso 1 1 calc R U . . .
C76 C 0.6834(2) 0.6635(4) 0.48021(11) 0.0360(8) Uani 1 1 d . . . . .
H76A H 0.7419 0.6438 0.5001 0.043 Uiso 1 1 calc R U . . .
C81 C 0.5002(2) 0.7423(3) 0.31463(9) 0.0184(6) Uani 1 1 d . . . . .
C82 C 0.5376(2) 0.8498(3) 0.29212(10) 0.0245(7) Uani 1 1 d . . . . .
H82A H 0.5069 0.9360 0.2893 0.029 Uiso 1 1 calc R U . . .
C83 C 0.5456(2) 0.6166(3) 0.31738(10) 0.0224(6) Uani 1 1 d . . . . .
H83A H 0.5205 0.5422 0.3323 0.027 Uiso 1 1 calc R U . . .
C84 C 0.6265(2) 0.5982(3) 0.29879(10) 0.0260(7) Uani 1 1 d . . . . .
H84A H 0.6565 0.5115 0.3007 0.031 Uiso 1 1 calc R U . . .
C85 C 0.6638(2) 0.7063(3) 0.27735(11) 0.0286(7) Uani 1 1 d . . . . .
H85A H 0.7200 0.6944 0.2650 0.034 Uiso 1 1 calc R U . . .
C86 C 0.6195(2) 0.8313(3) 0.27383(11) 0.0287(7) Uani 1 1 d . . . . .
H86A H 0.6450 0.9052 0.2588 0.034 Uiso 1 1 calc R U . . .
C91 C 0.2853(2) 0.7979(3) 0.26491(9) 0.0178(6) Uani 1 1 d . . . . .
C92 C 0.3228(2) 0.7226(3) 0.23099(10) 0.0230(7) Uani 1 1 d . . . . .
H92A H 0.3785 0.6706 0.2405 0.028 Uiso 1 1 calc R U . . .
C93 C 0.2039(2) 0.8745(3) 0.24917(10) 0.0258(7) Uani 1 1 d . . . . .
H93A H 0.1774 0.9266 0.2714 0.031 Uiso 1 1 calc R U . . .
C94 C 0.2793(2) 0.7235(3) 0.18375(10) 0.0310(8) Uani 1 1 d . . . . .
H94A H 0.3054 0.6720 0.1612 0.037 Uiso 1 1 calc R U . . .
C95 C 0.1613(2) 0.8759(4) 0.20197(11) 0.0360(8) Uani 1 1 d . . . . .
H95A H 0.1067 0.9299 0.1920 0.043 Uiso 1 1 calc R U . . .
C96 C 0.1981(3) 0.7990(4) 0.16911(11) 0.0392(9) Uani 1 1 d . . . . .
H96A H 0.1679 0.7979 0.1368 0.047 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 C2 1.489(4) . ?
B1 C9 1.503(4) . ?
B1 C5 1.562(4) . ?
B1 C6 1.589(4) . ?
C2 C3 1.396(4) . ?
C2 C21 1.463(4) . ?
C3 C4 1.438(4) . ?
C3 C31 1.483(4) . ?
C4 C5 1.443(4) . ?
C4 C41 1.487(4) . ?
C5 C51 1.519(4) . ?
C6 C7 1.439(4) . ?
C6 C61 1.520(4) . ?
C7 C8 1.426(4) . ?
C7 C71 1.488(4) . ?
C8 C9 1.387(4) . ?
C8 C81 1.489(4) . ?
C9 C91 1.466(4) . ?
C21 C23 1.405(4) . ?
C21 C22 1.406(4) . ?
C22 C24 1.376(4) . ?
C22 H22A 0.9500 . ?
C23 C25 1.378(5) . ?
C23 H23A 0.9500 . ?
C24 C26 1.374(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.389(4) . ?
C31 C33 1.399(4) . ?
C32 C35 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 C36 1.384(5) . ?
C33 H33A 0.9500 . ?
C34 C36 1.369(6) . ?
C34 C35 1.378(6) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C43 1.380(5) . ?
C41 C42 1.387(5) . ?
C42 C44 1.392(5) . ?
C42 H42A 0.9500 . ?
C43 C46 1.381(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.363(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.372(8) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C54 1.389(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.383(5) . ?
C52 H52A 0.9500 . ?
C53 C55 1.369(5) . ?
C53 H53A 0.9500 . ?
C54 C56 1.384(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.387(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.396(5) . ?
C61 C63 1.400(4) . ?
C62 C66 1.389(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.380(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.379(6) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.381(4) . ?
C71 C74 1.392(4) . ?
C72 C75 1.385(5) . ?
C72 H72A 0.9500 . ?
C73 C76 1.373(5) . ?
C73 C74 1.384(5) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C76 1.390(5) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C83 1.391(4) . ?
C81 C82 1.395(4) . ?
C82 C86 1.389(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.381(4) . ?
C83 H83A 0.9500 . ?
C84 C85 1.382(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.377(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C93 1.399(4) . ?
C91 C92 1.404(4) . ?
C92 C94 1.386(4) . ?
C92 H92A 0.9500 . ?
C93 C95 1.382(4) . ?
C93 H93A 0.9500 . ?
C94 C96 1.386(5) . ?
C94 H94A 0.9500 . ?
C95 C96 1.385(5) . ?
C95 H95A 0.9500 . ?
C96 H96A 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
C2 B1 C9 121.2(2) . . ?
C2 B1 C5 103.3(2) . . ?
C9 B1 C5 117.6(2) . . ?
C2 B1 C6 113.1(2) . . ?
C9 B1 C6 102.7(2) . . ?
C5 B1 C6 96.4(2) . . ?
C3 C2 C21 130.3(3) . . ?
C3 C2 B1 110.0(2) . . ?
C21 C2 B1 119.7(2) . . ?
C2 C3 C4 109.9(3) . . ?
C2 C3 C31 125.9(3) . . ?
C4 C3 C31 124.2(2) . . ?
C3 C4 C5 109.4(2) . . ?
C3 C4 C41 124.5(3) . . ?
C5 C4 C41 126.0(3) . . ?
C4 C5 C51 130.0(3) . . ?
C4 C5 B1 105.9(2) . . ?
C51 C5 B1 123.7(3) . . ?
C7 C6 C61 129.6(3) . . ?
C7 C6 B1 105.6(2) . . ?
C61 C6 B1 124.7(3) . . ?
C8 C7 C6 109.9(2) . . ?
C8 C7 C71 123.3(2) . . ?
C6 C7 C71 126.8(2) . . ?
C9 C8 C7 111.0(2) . . ?
C9 C8 C81 127.3(2) . . ?
C7 C8 C81 121.7(3) . . ?
C8 C9 C91 129.2(2) . . ?
C8 C9 B1 109.8(2) . . ?
C91 C9 B1 120.9(2) . . ?
C23 C21 C22 117.3(3) . . ?
C23 C21 C2 122.2(3) . . ?
C22 C21 C2 120.1(3) . . ?
C24 C22 C21 121.2(3) . . ?
C24 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C25 C23 C21 120.8(3) . . ?
C25 C23 H23A 119.6 . . ?
C21 C23 H23A 119.6 . . ?
C26 C24 C22 120.4(3) . . ?
C26 C24 H24A 119.8 . . ?
C22 C24 H24A 119.8 . . ?
C23 C25 C26 120.5(3) . . ?
C23 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C24 C26 C25 119.7(3) . . ?
C24 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C32 C31 C33 118.1(3) . . ?
C32 C31 C3 121.0(3) . . ?
C33 C31 C3 120.8(3) . . ?
C31 C32 C35 121.3(3) . . ?
C31 C32 H32A 119.3 . . ?
C35 C32 H32A 119.3 . . ?
C36 C33 C31 119.9(3) . . ?
C36 C33 H33A 120.0 . . ?
C31 C33 H33A 120.0 . . ?
C36 C34 C35 119.8(3) . . ?
C36 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C32 119.6(3) . . ?
C34 C35 H35A 120.2 . . ?
C32 C35 H35A 120.2 . . ?
C34 C36 C33 121.2(4) . . ?
C34 C36 H36A 119.4 . . ?
C33 C36 H36A 119.4 . . ?
C43 C41 C42 119.0(3) . . ?
C43 C41 C4 120.9(3) . . ?
C42 C41 C4 120.1(3) . . ?
C41 C42 C44 120.2(4) . . ?
C41 C42 H42A 119.9 . . ?
C44 C42 H42A 119.9 . . ?
C41 C43 C46 120.0(4) . . ?
C41 C43 H43A 120.0 . . ?
C46 C43 H43A 120.0 . . ?
C45 C44 C42 120.2(4) . . ?
C45 C44 H44A 119.9 . . ?
C42 C44 H44A 119.9 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C43 120.9(5) . . ?
C45 C46 H46A 119.6 . . ?
C43 C46 H46A 119.6 . . ?
C54 C51 C52 116.7(3) . . ?
C54 C51 C5 121.5(3) . . ?
C52 C51 C5 121.8(3) . . ?
C53 C52 C51 122.2(3) . . ?
C53 C52 H52A 118.9 . . ?
C51 C52 H52A 118.9 . . ?
C55 C53 C52 119.7(3) . . ?
C55 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C56 C54 C51 121.4(3) . . ?
C56 C54 H54A 119.3 . . ?
C51 C54 H54A 119.3 . . ?
C53 C55 C56 119.6(3) . . ?
C53 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C54 C56 C55 120.3(3) . . ?
C54 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C62 C61 C63 118.0(3) . . ?
C62 C61 C6 122.1(3) . . ?
C63 C61 C6 119.9(3) . . ?
C66 C62 C61 121.3(3) . . ?
C66 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C64 C63 C61 120.2(3) . . ?
C64 C63 H63A 119.9 . . ?
C61 C63 H63A 119.9 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C66 C65 C64 119.8(3) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
C65 C66 C62 119.8(4) . . ?
C65 C66 H66A 120.1 . . ?
C62 C66 H66A 120.1 . . ?
C72 C71 C74 118.5(3) . . ?
C72 C71 C7 120.6(3) . . ?
C74 C71 C7 120.9(3) . . ?
C71 C72 C75 120.9(3) . . ?
C71 C72 H72A 119.6 . . ?
C75 C72 H72A 119.6 . . ?
C76 C73 C74 120.0(3) . . ?
C76 C73 H73A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C73 C74 C71 120.9(3) . . ?
C73 C74 H74A 119.6 . . ?
C71 C74 H74A 119.6 . . ?
C72 C75 C76 119.9(3) . . ?
C72 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C73 C76 C75 119.8(3) . . ?
C73 C76 H76A 120.1 . . ?
C75 C76 H76A 120.1 . . ?
C83 C81 C82 118.6(3) . . ?
C83 C81 C8 119.7(2) . . ?
C82 C81 C8 121.7(3) . . ?
C86 C82 C81 120.2(3) . . ?
C86 C82 H82A 119.9 . . ?
C81 C82 H82A 119.9 . . ?
C84 C83 C81 121.1(3) . . ?
C84 C83 H83A 119.4 . . ?
C81 C83 H83A 119.4 . . ?
C83 C84 C85 119.7(3) . . ?
C83 C84 H84A 120.1 . . ?
C85 C84 H84A 120.1 . . ?
C86 C85 C84 120.1(3) . . ?
C86 C85 H85A 119.9 . . ?
C84 C85 H85A 119.9 . . ?
C85 C86 C82 120.3(3) . . ?
C85 C86 H86A 119.9 . . ?
C82 C86 H86A 119.9 . . ?
C93 C91 C92 117.7(3) . . ?
C93 C91 C9 120.1(2) . . ?
C92 C91 C9 122.1(3) . . ?
C94 C92 C91 120.7(3) . . ?
C94 C92 H92A 119.6 . . ?
C91 C92 H92A 119.6 . . ?
C95 C93 C91 121.4(3) . . ?
C95 C93 H93A 119.3 . . ?
C91 C93 H93A 119.3 . . ?
C96 C94 C92 120.5(3) . . ?
C96 C94 H94A 119.7 . . ?
C92 C94 H94A 119.7 . . ?
C93 C95 C96 120.2(3) . . ?
C93 C95 H95A 119.9 . . ?
C96 C95 H95A 119.9 . . ?
C95 C96 C94 119.5(3) . . ?
C95 C96 H96A 120.3 . . ?
C94 C96 H96A 120.3 . . ?

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
C9 B1 C2 C3 -145.2(3) . . . . ?
C5 B1 C2 C3 -10.8(3) . . . . ?
C6 B1 C2 C3 92.3(3) . . . . ?
C9 B1 C2 C21 34.2(4) . . . . ?
C5 B1 C2 C21 168.6(2) . . . . ?
C6 B1 C2 C21 -88.3(3) . . . . ?
C21 C2 C3 C4 -173.7(3) . . . . ?
B1 C2 C3 C4 5.7(3) . . . . ?
C21 C2 C3 C31 8.3(5) . . . . ?
B1 C2 C3 C31 -172.4(2) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C31 C3 C4 C5 -179.3(2) . . . . ?
C2 C3 C4 C41 -172.5(3) . . . . ?
C31 C3 C4 C41 5.6(4) . . . . ?
C3 C4 C5 C51 177.5(3) . . . . ?
C41 C4 C5 C51 -7.5(5) . . . . ?
C3 C4 C5 B1 -9.2(3) . . . . ?
C41 C4 C5 B1 165.8(3) . . . . ?
C2 B1 C5 C4 11.9(3) . . . . ?
C9 B1 C5 C4 148.4(2) . . . . ?
C6 B1 C5 C4 -103.7(2) . . . . ?
C2 B1 C5 C51 -174.2(2) . . . . ?
C9 B1 C5 C51 -37.8(4) . . . . ?
C6 B1 C5 C51 70.2(3) . . . . ?
C2 B1 C6 C7 142.0(2) . . . . ?
C9 B1 C6 C7 9.7(3) . . . . ?
C5 B1 C6 C7 -110.6(2) . . . . ?
C2 B1 C6 C61 -41.8(4) . . . . ?
C9 B1 C6 C61 -174.1(3) . . . . ?
C5 B1 C6 C61 65.7(3) . . . . ?
C61 C6 C7 C8 176.8(3) . . . . ?
B1 C6 C7 C8 -7.2(3) . . . . ?
C61 C6 C7 C71 -3.5(5) . . . . ?
B1 C6 C7 C71 172.5(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C71 C7 C8 C9 -178.1(3) . . . . ?
C6 C7 C8 C81 -177.6(2) . . . . ?
C71 C7 C8 C81 2.6(4) . . . . ?
C7 C8 C9 C91 -172.3(3) . . . . ?
C81 C8 C9 C91 6.9(5) . . . . ?
C7 C8 C9 B1 5.2(3) . . . . ?
C81 C8 C9 B1 -175.6(3) . . . . ?
C2 B1 C9 C8 -136.4(3) . . . . ?
C5 B1 C9 C8 95.3(3) . . . . ?
C6 B1 C9 C8 -9.0(3) . . . . ?
C2 B1 C9 C91 41.3(4) . . . . ?
C5 B1 C9 C91 -87.0(3) . . . . ?
C6 B1 C9 C91 168.7(2) . . . . ?
C3 C2 C21 C23 42.4(4) . . . . ?
B1 C2 C21 C23 -136.9(3) . . . . ?
C3 C2 C21 C22 -144.6(3) . . . . ?
B1 C2 C21 C22 36.1(4) . . . . ?
C23 C21 C22 C24 0.6(4) . . . . ?
C2 C21 C22 C24 -172.7(3) . . . . ?
C22 C21 C23 C25 -1.6(4) . . . . ?
C2 C21 C23 C25 171.6(3) . . . . ?
C21 C22 C24 C26 0.7(5) . . . . ?
C21 C23 C25 C26 1.4(5) . . . . ?
C22 C24 C26 C25 -0.9(5) . . . . ?
C23 C25 C26 C24 -0.1(5) . . . . ?
C2 C3 C31 C32 44.3(4) . . . . ?
C4 C3 C31 C32 -133.5(3) . . . . ?
C2 C3 C31 C33 -135.8(3) . . . . ?
C4 C3 C31 C33 46.4(4) . . . . ?
C33 C31 C32 C35 1.0(4) . . . . ?
C3 C31 C32 C35 -179.2(3) . . . . ?
C32 C31 C33 C36 -1.6(5) . . . . ?
C3 C31 C33 C36 178.6(3) . . . . ?
C36 C34 C35 C32 -1.7(5) . . . . ?
C31 C32 C35 C34 0.7(5) . . . . ?
C35 C34 C36 C33 1.1(6) . . . . ?
C31 C33 C36 C34 0.6(5) . . . . ?
C3 C4 C41 C43 -119.1(4) . . . . ?
C5 C4 C41 C43 66.6(4) . . . . ?
C3 C4 C41 C42 62.6(4) . . . . ?
C5 C4 C41 C42 -111.7(4) . . . . ?
C43 C41 C42 C44 -0.7(5) . . . . ?
C4 C41 C42 C44 177.6(3) . . . . ?
C42 C41 C43 C46 -0.7(6) . . . . ?
C4 C41 C43 C46 -179.1(4) . . . . ?
C41 C42 C44 C45 1.4(6) . . . . ?
C42 C44 C45 C46 -0.6(7) . . . . ?
C44 C45 C46 C43 -0.8(8) . . . . ?
C41 C43 C46 C45 1.5(7) . . . . ?
C4 C5 C51 C54 47.8(5) . . . . ?
B1 C5 C51 C54 -124.5(3) . . . . ?
C4 C5 C51 C52 -135.3(3) . . . . ?
B1 C5 C51 C52 52.4(4) . . . . ?
C54 C51 C52 C53 -0.1(5) . . . . ?
C5 C51 C52 C53 -177.1(3) . . . . ?
C51 C52 C53 C55 1.8(5) . . . . ?
C52 C51 C54 C56 -1.8(5) . . . . ?
C5 C51 C54 C56 175.2(3) . . . . ?
C52 C53 C55 C56 -1.5(6) . . . . ?
C51 C54 C56 C55 2.0(6) . . . . ?
C53 C55 C56 C54 -0.3(6) . . . . ?
C7 C6 C61 C62 -127.0(3) . . . . ?
B1 C6 C61 C62 57.8(4) . . . . ?
C7 C6 C61 C63 54.7(5) . . . . ?
B1 C6 C61 C63 -120.6(3) . . . . ?
C63 C61 C62 C66 2.4(5) . . . . ?
C6 C61 C62 C66 -176.0(3) . . . . ?
C62 C61 C63 C64 -2.3(5) . . . . ?
C6 C61 C63 C64 176.2(3) . . . . ?
C61 C63 C64 C65 0.2(6) . . . . ?
C63 C64 C65 C66 1.8(6) . . . . ?
C64 C65 C66 C62 -1.6(6) . . . . ?
C61 C62 C66 C65 -0.5(6) . . . . ?
C8 C7 C71 C72 -112.6(3) . . . . ?
C6 C7 C71 C72 67.7(4) . . . . ?
C8 C7 C71 C74 66.1(4) . . . . ?
C6 C7 C71 C74 -113.6(3) . . . . ?
C74 C71 C72 C75 -2.4(4) . . . . ?
C7 C71 C72 C75 176.3(3) . . . . ?
C76 C73 C74 C71 1.9(5) . . . . ?
C72 C71 C74 C73 0.2(4) . . . . ?
C7 C71 C74 C73 -178.5(3) . . . . ?
C71 C72 C75 C76 2.5(5) . . . . ?
C74 C73 C76 C75 -1.9(5) . . . . ?
C72 C75 C76 C73 -0.3(5) . . . . ?
C9 C8 C81 C83 -116.9(3) . . . . ?
C7 C8 C81 C83 62.2(4) . . . . ?
C9 C8 C81 C82 66.2(4) . . . . ?
C7 C8 C81 C82 -114.6(3) . . . . ?
C83 C81 C82 C86 -1.3(4) . . . . ?
C8 C81 C82 C86 175.6(3) . . . . ?
C82 C81 C83 C84 0.7(4) . . . . ?
C8 C81 C83 C84 -176.2(3) . . . . ?
C81 C83 C84 C85 0.5(5) . . . . ?
C83 C84 C85 C86 -1.1(5) . . . . ?
C84 C85 C86 C82 0.5(5) . . . . ?
C81 C82 C86 C85 0.7(5) . . . . ?
C8 C9 C91 C93 -157.1(3) . . . . ?
B1 C9 C91 C93 25.7(4) . . . . ?
C8 C9 C91 C92 27.0(5) . . . . ?
B1 C9 C91 C92 -150.2(3) . . . . ?
C93 C91 C92 C94 -0.8(4) . . . . ?
C9 C91 C92 C94 175.1(3) . . . . ?
C92 C91 C93 C95 0.3(5) . . . . ?
C9 C91 C93 C95 -175.7(3) . . . . ?
C91 C92 C94 C96 0.1(5) . . . . ?
C91 C93 C95 C96 1.0(5) . . . . ?
C93 C95 C96 C94 -1.7(6) . . . . ?
C92 C94 C96 C95 1.2(5) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.071

