# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2FC
_audit_block_doi                 10.5517/ccdc.csd.cc2725yg
_database_code_depnum_ccdc_archive 'CCDC 2057685'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 B10'
_chemical_formula_weight         412.55

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      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                   10.315(2)
_cell_length_b                   10.817(2)
_cell_length_c                   11.741(2)
_cell_angle_alpha                89.82(3)
_cell_angle_beta                 77.69(3)
_cell_angle_gamma                69.51(3)
_cell_volume                     1195.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12089
_cell_measurement_theta_min      3.099
_cell_measurement_theta_max      27.515

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12089
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5455
_reflns_number_gt                4413
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0300P)²+0.5985P] 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         5455
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C1 C 0.55048(15) 0.10295(14) 0.19462(12) 0.0346(3) Uani 1 1 d . . . . .
H8 H 0.4969 0.0792 0.2591 0.042 Uiso 1 1 calc R U . . .
C2 C 0.69790(14) 0.04318(13) 0.16705(12) 0.0318(3) Uani 1 1 d . . . . .
C3 C 0.77575(16) 0.07957(16) 0.06910(14) 0.0428(4) Uani 1 1 d . . . . .
H4 H 0.8742 0.0398 0.0502 0.051 Uiso 1 1 calc R U . . .
C4 C 0.70965(16) 0.17336(16) -0.00043(14) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.7630 0.1962 -0.0657 0.053 Uiso 1 1 calc R U . . .
C5 C 0.49145(19) 0.40404(16) -0.12360(14) 0.0460(4) Uani 1 1 d . . . . .
H12 H 0.5834 0.3853 -0.1676 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3777(2) 0.50051(17) -0.15343(16) 0.0518(4) Uani 1 1 d . . . . .
H13 H 0.3932 0.5474 -0.2183 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2415(2) 0.52809(17) -0.08824(16) 0.0530(4) Uani 1 1 d . . . . .
H14 H 0.1662 0.5937 -0.1095 0.064 Uiso 1 1 calc R U . . .
C8 C 0.21481(19) 0.45946(17) 0.00870(15) 0.0493(4) Uani 1 1 d . . . . .
H15 H 0.1226 0.4782 0.0521 0.059 Uiso 1 1 calc R U . . .
C9 C 0.32669(15) 0.27636(15) 0.14248(13) 0.0397(3) Uani 1 1 d . . . . .
C10 C 0.48418(15) 0.19722(14) 0.12626(12) 0.0331(3) Uani 1 1 d . . . . .
C11 C 0.56341(15) 0.23273(14) 0.02805(12) 0.0346(3) Uani 1 1 d . . . . .
C12 C 0.46547(16) 0.33539(14) -0.02610(13) 0.0369(3) Uani 1 1 d . . . . .
C13 C 0.32798(16) 0.36263(15) 0.03960(13) 0.0391(3) Uani 1 1 d . . . . .
C14 C 0.77198(14) -0.06374(13) 0.23737(12) 0.0309(3) Uani 1 1 d . . . . .
C15 C 0.81733(14) -0.02018(14) 0.36245(12) 0.0319(3) Uani 1 1 d . . . . .
C16 C 0.77867(16) 0.12375(14) 0.39766(13) 0.0375(3) Uani 1 1 d . . . . .
C17 C 0.8613(2) 0.19484(17) 0.34610(16) 0.0537(4) Uani 1 1 d . . . . .
H17 H 0.9402 0.1546 0.2855 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8267(3) 0.3256(2) 0.3846(2) 0.0703(6) Uani 1 1 d . . . . .
H18 H 0.8822 0.3729 0.3491 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7122(3) 0.3860(2) 0.4741(2) 0.0766(7) Uani 1 1 d . . . . .
H19 H 0.6898 0.4739 0.4995 0.092 Uiso 1 1 calc R U . . .
C20 C 0.6306(2) 0.3164(2) 0.5264(2) 0.0788(7) Uani 1 1 d . . . . .
H20 H 0.5528 0.3572 0.5878 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6629(2) 0.18596(18) 0.48855(18) 0.0589(5) Uani 1 1 d . . . . .
H21 H 0.6065 0.1397 0.5244 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2686(2) 0.36069(19) 0.25956(15) 0.0582(5) Uani 1 1 d . . . . .
H22A H 0.3227 0.4162 0.2636 0.087 Uiso 1 1 calc R U . . .
H22B H 0.2758 0.3038 0.3226 0.087 Uiso 1 1 calc R U . . .
H22C H 0.1707 0.4148 0.2657 0.087 Uiso 1 1 calc R U . . .
C23 C 0.2425(2) 0.1862(2) 0.1341(2) 0.0627(5) Uani 1 1 d . . . . .
H23A H 0.1452 0.2394 0.1369 0.094 Uiso 1 1 calc R U . . .
H23B H 0.2472 0.1309 0.1983 0.094 Uiso 1 1 calc R U . . .
H23C H 0.2824 0.1318 0.0617 0.094 Uiso 1 1 calc R U . . .
B1 B 0.68014(17) -0.07915(16) 0.37396(14) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.5684 -0.0169 0.4095 0.041 Uiso 1 1 calc R U . . .
B2 B 0.80405(19) -0.13032(17) 0.46452(15) 0.0386(4) Uani 1 1 d . . . . .
H2 H 0.7731 -0.1037 0.5593 0.046 Uiso 1 1 calc R U . . .
B3 B 0.97138(18) -0.13804(17) 0.38002(16) 0.0385(4) Uani 1 1 d . . . . .
H6 H 1.0499 -0.1169 0.4193 0.046 Uiso 1 1 calc R U . . .
B4 B 0.94696(16) -0.09116(16) 0.23883(15) 0.0355(3) Uani 1 1 d . . . . .
H5A H 1.0080 -0.0368 0.1866 0.043 Uiso 1 1 calc R U . . .
B5 B 0.72953(19) -0.20247(17) 0.25748(16) 0.0385(4) Uani 1 1 d . . . . .
H4A H 0.6508 -0.2229 0.2180 0.046 Uiso 1 1 calc R U . . .
B6 B 0.75097(19) -0.24741(18) 0.39979(17) 0.0419(4) Uani 1 1 d . . . . .
H3 H 0.6855 -0.2974 0.4528 0.050 Uiso 1 1 calc R U . . .
B7 B 0.93228(19) -0.28523(18) 0.40286(17) 0.0423(4) Uani 1 1 d . . . . .
H7 H 0.9855 -0.3607 0.4573 0.051 Uiso 1 1 calc R U . . .
B8 B 1.02256(18) -0.26006(17) 0.26228(16) 0.0409(4) Uani 1 1 d . . . . .
H10 H 1.1351 -0.3186 0.2251 0.049 Uiso 1 1 calc R U . . .
B9 B 0.89738(18) -0.21004(16) 0.17301(15) 0.0388(4) Uani 1 1 d . . . . .
H9 H 0.9284 -0.2355 0.0780 0.047 Uiso 1 1 calc R U . . .
B10 B 0.8873(2) -0.32923(17) 0.27529(17) 0.0435(4) Uani 1 1 d . . . . .
H8A H 0.9119 -0.4334 0.2472 0.052 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
C1 C10 1.376(2) . ?
C1 C2 1.3922(19) . ?
C2 C3 1.395(2) . ?
C2 C14 1.4992(19) . ?
C3 C4 1.381(2) . ?
C4 C11 1.381(2) . ?
C5 C6 1.380(2) . ?
C5 C12 1.392(2) . ?
C6 C7 1.378(3) . ?
C7 C8 1.388(2) . ?
C8 C13 1.383(2) . ?
C9 C10 1.518(2) . ?
C9 C13 1.525(2) . ?
C9 C23 1.531(2) . ?
C9 C22 1.535(2) . ?
C10 C11 1.400(2) . ?
C11 C12 1.464(2) . ?
C12 C13 1.391(2) . ?
C14 B9 1.705(2) . ?
C14 B5 1.707(2) . ?
C14 B1 1.720(2) . ?
C14 B4 1.728(2) . ?
C14 C15 1.746(2) . ?
C15 C16 1.501(2) . ?
C15 B2 1.706(2) . ?
C15 B3 1.707(2) . ?
C15 B4 1.716(2) . ?
C15 B1 1.726(2) . ?
C16 C21 1.384(2) . ?
C16 C17 1.386(2) . ?
C17 C18 1.384(3) . ?
C18 C19 1.364(3) . ?
C19 C20 1.369(3) . ?
C20 C21 1.383(3) . ?
B1 B6 1.760(2) . ?
B1 B5 1.774(3) . ?
B1 B2 1.775(2) . ?
B2 B7 1.769(3) . ?
B2 B3 1.772(2) . ?
B2 B6 1.775(3) . ?
B3 B8 1.773(3) . ?
B3 B4 1.775(2) . ?
B3 B7 1.781(3) . ?
B4 B8 1.764(2) . ?
B4 B9 1.774(3) . ?
B5 B10 1.776(3) . ?
B5 B6 1.776(3) . ?
B5 B9 1.777(3) . ?
B6 B10 1.777(3) . ?
B6 B7 1.777(3) . ?
B7 B10 1.772(3) . ?
B7 B8 1.785(3) . ?
B8 B9 1.773(3) . ?
B8 B10 1.780(3) . ?
B9 B10 1.774(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
C10 C1 C2 119.89(13) . . ?
C1 C2 C3 118.95(13) . . ?
C1 C2 C14 120.79(12) . . ?
C3 C2 C14 120.18(12) . . ?
C4 C3 C2 121.40(14) . . ?
C11 C4 C3 119.23(14) . . ?
C6 C5 C12 118.49(17) . . ?
C7 C6 C5 120.73(16) . . ?
C6 C7 C8 121.04(16) . . ?
C13 C8 C7 118.77(17) . . ?
C10 C9 C13 100.88(12) . . ?
C10 C9 C23 111.44(14) . . ?
C13 C9 C23 111.71(14) . . ?
C10 C9 C22 110.67(14) . . ?
C13 C9 C22 111.29(13) . . ?
C23 C9 C22 110.52(15) . . ?
C1 C10 C11 120.64(13) . . ?
C1 C10 C9 128.33(13) . . ?
C11 C10 C9 111.02(13) . . ?
C4 C11 C10 119.88(14) . . ?
C4 C11 C12 131.65(14) . . ?
C10 C11 C12 108.46(13) . . ?
C13 C12 C5 120.90(15) . . ?
C13 C12 C11 108.38(13) . . ?
C5 C12 C11 130.69(15) . . ?
C8 C13 C12 120.05(15) . . ?
C8 C13 C9 128.68(15) . . ?
C12 C13 C9 111.26(13) . . ?
C2 C14 B9 121.91(12) . . ?
C2 C14 B5 121.28(12) . . ?
B9 C14 B5 62.77(10) . . ?
C2 C14 B1 118.24(11) . . ?
B9 C14 B1 112.81(11) . . ?
B5 C14 B1 62.36(10) . . ?
C2 C14 B4 118.76(11) . . ?
B9 C14 B4 62.25(10) . . ?
B5 C14 B4 113.06(11) . . ?
B1 C14 B4 110.24(11) . . ?
C2 C14 C15 119.25(11) . . ?
B9 C14 C15 109.12(11) . . ?
B5 C14 C15 109.67(11) . . ?
B1 C14 C15 59.71(8) . . ?
B4 C14 C15 59.21(9) . . ?
C16 C15 B2 121.11(12) . . ?
C16 C15 B3 122.26(12) . . ?
B2 C15 B3 62.56(10) . . ?
C16 C15 B4 119.27(12) . . ?
B2 C15 B4 112.96(12) . . ?
B3 C15 B4 62.49(10) . . ?
C16 C15 B1 117.39(12) . . ?
B2 C15 B1 62.30(10) . . ?
B3 C15 B1 112.95(11) . . ?
B4 C15 B1 110.52(11) . . ?
C16 C15 C14 118.92(11) . . ?
B2 C15 C14 109.41(11) . . ?
B3 C15 C14 109.84(11) . . ?
B4 C15 C14 59.86(9) . . ?
B1 C15 C14 59.39(9) . . ?
C21 C16 C17 118.58(16) . . ?
C21 C16 C15 119.74(15) . . ?
C17 C16 C15 121.57(15) . . ?
C18 C17 C16 120.14(19) . . ?
C19 C18 C17 120.8(2) . . ?
C18 C19 C20 119.61(19) . . ?
C19 C20 C21 120.4(2) . . ?
C20 C21 C16 120.5(2) . . ?
C14 B1 C15 60.90(9) . . ?
C14 B1 B6 106.07(12) . . ?
C15 B1 B6 105.95(12) . . ?
C14 B1 B5 58.46(9) . . ?
C15 B1 B5 107.52(11) . . ?
B6 B1 B5 60.33(10) . . ?
C14 B1 B2 107.43(11) . . ?
C15 B1 B2 58.30(9) . . ?
B6 B1 B2 60.27(10) . . ?
B5 B1 B2 108.89(12) . . ?
C15 B2 B7 106.00(12) . . ?
C15 B2 B3 58.74(9) . . ?
B7 B2 B3 60.38(10) . . ?
C15 B2 B6 106.16(12) . . ?
B7 B2 B6 60.21(11) . . ?
B3 B2 B6 108.43(13) . . ?
C15 B2 B1 59.39(9) . . ?
B7 B2 B1 107.43(13) . . ?
B3 B2 B1 107.54(12) . . ?
B6 B2 B1 59.45(10) . . ?
C15 B3 B2 58.69(9) . . ?
C15 B3 B8 105.84(12) . . ?
B2 B3 B8 107.87(13) . . ?
C15 B3 B4 59.01(9) . . ?
B2 B3 B4 107.07(12) . . ?
B8 B3 B4 59.63(10) . . ?
C15 B3 B7 105.45(12) . . ?
B2 B3 B7 59.73(10) . . ?
B8 B3 B7 60.29(11) . . ?
B4 B3 B7 107.39(13) . . ?
C15 B4 C14 60.94(9) . . ?
C15 B4 B8 105.83(12) . . ?
C14 B4 B8 105.75(12) . . ?
C15 B4 B9 107.32(11) . . ?
C14 B4 B9 58.25(9) . . ?
B8 B4 B9 60.14(10) . . ?
C15 B4 B3 58.50(9) . . ?
C14 B4 B3 107.54(11) . . ?
B8 B4 B3 60.12(10) . . ?
B9 B4 B3 108.67(12) . . ?
C14 B5 B1 59.18(9) . . ?
C14 B5 B10 105.49(12) . . ?
B1 B5 B10 106.99(13) . . ?
C14 B5 B6 105.94(12) . . ?
B1 B5 B6 59.44(10) . . ?
B10 B5 B6 60.05(11) . . ?
C14 B5 B9 58.56(9) . . ?
B1 B5 B9 106.90(12) . . ?
B10 B5 B9 59.90(10) . . ?
B6 B5 B9 107.79(13) . . ?
B1 B6 B2 60.28(10) . . ?
B1 B6 B5 60.23(10) . . ?
B2 B6 B5 108.81(12) . . ?
B1 B6 B10 107.55(12) . . ?
B2 B6 B10 107.69(13) . . ?
B5 B6 B10 59.97(10) . . ?
B1 B6 B7 107.71(12) . . ?
B2 B6 B7 59.73(11) . . ?
B5 B6 B7 108.25(13) . . ?
B10 B6 B7 59.80(11) . . ?
B2 B7 B10 108.19(13) . . ?
B2 B7 B6 60.06(11) . . ?
B10 B7 B6 60.09(11) . . ?
B2 B7 B3 59.90(10) . . ?
B10 B7 B3 108.06(13) . . ?
B6 B7 B3 107.93(12) . . ?
B2 B7 B8 107.50(12) . . ?
B10 B7 B8 60.06(11) . . ?
B6 B7 B8 107.75(13) . . ?
B3 B7 B8 59.65(10) . . ?
B4 B8 B9 60.21(10) . . ?
B4 B8 B3 60.25(10) . . ?
B9 B8 B3 108.82(12) . . ?
B4 B8 B10 107.63(12) . . ?
B9 B8 B10 59.90(10) . . ?
B3 B8 B10 108.04(13) . . ?
B4 B8 B7 107.69(12) . . ?
B9 B8 B7 107.87(13) . . ?
B3 B8 B7 60.06(10) . . ?
B10 B8 B7 59.62(11) . . ?
C14 B9 B8 106.36(12) . . ?
C14 B9 B10 105.68(12) . . ?
B8 B9 B10 60.25(10) . . ?
C14 B9 B4 59.51(9) . . ?
B8 B9 B4 59.66(10) . . ?
B10 B9 B4 107.47(13) . . ?
C14 B9 B5 58.67(9) . . ?
B8 B9 B5 108.33(13) . . ?
B10 B9 B5 60.03(10) . . ?
B4 B9 B5 107.56(12) . . ?
B7 B10 B9 108.39(13) . . ?
B7 B10 B5 108.49(13) . . ?
B9 B10 B5 60.07(10) . . ?
B7 B10 B6 60.11(11) . . ?
B9 B10 B6 107.88(12) . . ?
B5 B10 B6 59.98(10) . . ?
B7 B10 B8 60.32(11) . . ?
B9 B10 B8 59.86(10) . . ?
B5 B10 B8 108.06(12) . . ?
B6 B10 B8 107.96(13) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.091

_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_4FCH
_audit_block_doi                 10.5517/ccdc.csd.cc27260k
_database_code_depnum_ccdc_archive 'CCDC 2057687'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H24 B10'
_chemical_formula_weight         336.46

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/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                   12.297(2)
_cell_length_b                   10.173(2)
_cell_length_c                   15.922(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.61(3)
_cell_angle_gamma                90
_cell_volume                     1969.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19385
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      27.521

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19385
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4526
_reflns_number_gt                2767
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1600P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4526
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3384(2) 0.0030(3) 0.31149(16) 0.0634(7) Uani 1 1 d . . . . .
H1 H 0.2932 -0.0377 0.3455 0.076 Uiso 1 1 calc R U . . .
C2 C 0.4499(3) 0.0078(3) 0.33689(17) 0.0695(8) Uani 1 1 d . . . . .
H2 H 0.4810 -0.0275 0.3889 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5154(2) 0.0660(2) 0.28409(16) 0.0595(6) Uani 1 1 d . . . . .
H3 H 0.5911 0.0678 0.3014 0.071 Uiso 1 1 calc R U . . .
C4 C 0.47365(17) 0.1219(2) 0.20644(13) 0.0438(5) Uani 1 1 d . . . . .
C5 C 0.28357(19) 0.2535(2) 0.03678(15) 0.0533(6) Uani 1 1 d . . . . .
H5 H 0.3514 0.2856 0.0272 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1902(2) 0.2840(3) -0.01906(17) 0.0646(7) Uani 1 1 d . . . . .
H6 H 0.1965 0.3353 -0.0664 0.078 Uiso 1 1 calc R U . . .
C7 C 0.0881(2) 0.2408(3) -0.00664(18) 0.0674(7) Uani 1 1 d . . . . .
H7 H 0.0261 0.2622 -0.0452 0.081 Uiso 1 1 calc R U . . .
C8 C 0.0787(2) 0.1656(3) 0.06359(18) 0.0651(7) Uani 1 1 d . . . . .
H8 H 0.0101 0.1358 0.0731 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1731(2) 0.0586(2) 0.20082(16) 0.0552(6) Uani 1 1 d . . . . .
C10 C 0.29408(19) 0.0587(2) 0.23550(14) 0.0485(5) Uani 1 1 d . . . . .
C11 C 0.35797(17) 0.12276(19) 0.18062(13) 0.0409(5) Uani 1 1 d . . . . .
C12 C 0.27698(17) 0.17478(19) 0.10764(13) 0.0420(5) Uani 1 1 d . . . . .
C13 C 0.17177(18) 0.1345(2) 0.12013(15) 0.0501(5) Uani 1 1 d . . . . .
C14 C 0.56180(17) 0.1749(2) 0.15787(14) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.6251(2) 0.0617(3) 0.0985(2) 0.0745(8) Uani 1 1 d . . . . .
H15 H 0.588(2) -0.050(3) 0.0968(17) 0.071(8) Uiso 1 1 d . . . . .
C22 C 0.1066(3) 0.1289(3) 0.2610(2) 0.0831(9) Uani 1 1 d . . . . .
H22A H 0.1334 0.2171 0.2706 0.125 Uiso 1 1 calc R U . . .
H22B H 0.1141 0.0827 0.3142 0.125 Uiso 1 1 calc R U . . .
H22C H 0.0305 0.1311 0.2362 0.125 Uiso 1 1 calc R U . . .
C23 C 0.1296(3) -0.0820(3) 0.1827(2) 0.0775(9) Uani 1 1 d . . . . .
H23A H 0.0536 -0.0785 0.1578 0.116 Uiso 1 1 calc R U . . .
H23B H 0.1367 -0.1307 0.2349 0.116 Uiso 1 1 calc R U . . .
H23C H 0.1714 -0.1244 0.1441 0.116 Uiso 1 1 calc R U . . .
B1 B 0.7391(3) 0.2812(4) 0.0407(3) 0.0804(10) Uani 1 1 d . . . . .
H1A H 0.7982 0.3183 0.0009 0.096 Uiso 1 1 calc R U . . .
B2 B 0.7555(3) 0.1250(4) 0.0911(3) 0.0819(11) Uani 1 1 d . . . . .
H2A H 0.8249 0.0597 0.0844 0.098 Uiso 1 1 calc R U . . .
B3 B 0.7719(3) 0.2732(4) 0.1518(3) 0.0795(10) Uani 1 1 d . . . . .
H3A H 0.8528 0.3045 0.1848 0.095 Uiso 1 1 calc R U . . .
B4 B 0.6746(3) 0.3883(3) 0.1056(2) 0.0697(9) Uani 1 1 d . . . . .
H4 H 0.6916 0.4945 0.1082 0.084 Uiso 1 1 calc R U . . .
B5 B 0.5972(3) 0.3124(3) 0.0151(2) 0.0667(8) Uani 1 1 d . . . . .
H5A H 0.5616 0.3678 -0.0418 0.080 Uiso 1 1 calc R U . . .
B6 B 0.6488(3) 0.1504(4) 0.0072(2) 0.0745(9) Uani 1 1 d . . . . .
H6A H 0.6471 0.1019 -0.0547 0.089 Uiso 1 1 calc R U . . .
B7 B 0.53685(19) 0.1809(2) 0.05527(15) 0.0431(5) Uani 1 1 d . . . . .
H7A H 0.4562 0.1482 0.0227 0.052 Uiso 1 1 calc R U . . .
B8 B 0.5433(2) 0.3266(3) 0.11184(17) 0.0513(6) Uani 1 1 d . . . . .
H8A H 0.4735 0.3916 0.1182 0.062 Uiso 1 1 calc R U . . .
B9 B 0.6498(2) 0.2997(3) 0.1965(2) 0.0593(7) Uani 1 1 d . . . . .
H10 H 0.6499 0.3459 0.2589 0.071 Uiso 1 1 calc R U . . .
B10 B 0.7008(2) 0.1382(3) 0.1867(2) 0.0647(8) Uani 1 1 d . . . . .
H9 H 0.7343 0.0809 0.2433 0.078 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
C1 C2 1.371(4) . ?
C1 C10 1.373(3) . ?
C2 C3 1.381(4) . ?
C3 C4 1.388(3) . ?
C4 C11 1.420(3) . ?
C4 C14 1.521(3) . ?
C5 C6 1.378(3) . ?
C5 C12 1.396(3) . ?
C6 C7 1.372(4) . ?
C7 C8 1.374(4) . ?
C8 C13 1.383(3) . ?
C9 C13 1.497(3) . ?
C9 C10 1.507(3) . ?
C9 C22 1.528(4) . ?
C9 C23 1.538(4) . ?
C10 C11 1.418(3) . ?
C11 C12 1.509(3) . ?
C12 C13 1.399(3) . ?
C14 B7 1.617(3) . ?
C14 B8 1.710(3) . ?
C14 B9 1.721(3) . ?
C14 B10 1.742(4) . ?
C14 C15 1.745(3) . ?
C15 B7 1.702(4) . ?
C15 B2 1.747(4) . ?
C15 B10 1.748(5) . ?
C15 B6 1.772(5) . ?
B1 B3 1.756(6) . ?
B1 B5 1.760(5) . ?
B1 B6 1.764(5) . ?
B1 B4 1.769(5) . ?
B1 B2 1.777(6) . ?
B2 B6 1.746(6) . ?
B2 B10 1.759(5) . ?
B2 B3 1.786(5) . ?
B3 B4 1.755(5) . ?
B3 B10 1.763(5) . ?
B3 B9 1.776(5) . ?
B4 B8 1.748(4) . ?
B4 B9 1.770(5) . ?
B4 B5 1.780(5) . ?
B5 B7 1.701(4) . ?
B5 B8 1.772(4) . ?
B5 B6 1.777(5) . ?
B6 B7 1.701(4) . ?
B7 B8 1.731(3) . ?
B8 B9 1.754(4) . ?
B9 B10 1.774(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 119.5(2) . . ?
C1 C2 C3 119.0(2) . . ?
C2 C3 C4 123.1(2) . . ?
C3 C4 C11 118.8(2) . . ?
C3 C4 C14 113.6(2) . . ?
C11 C4 C14 127.57(19) . . ?
C6 C5 C12 120.5(2) . . ?
C7 C6 C5 121.8(2) . . ?
C6 C7 C8 119.1(2) . . ?
C7 C8 C13 119.6(2) . . ?
C13 C9 C10 101.39(17) . . ?
C13 C9 C22 111.0(2) . . ?
C10 C9 C22 111.2(2) . . ?
C13 C9 C23 111.1(2) . . ?
C10 C9 C23 111.5(2) . . ?
C22 C9 C23 110.4(2) . . ?
C1 C10 C11 123.3(2) . . ?
C1 C10 C9 124.2(2) . . ?
C11 C10 C9 112.46(19) . . ?
C10 C11 C4 116.24(19) . . ?
C10 C11 C12 105.85(17) . . ?
C4 C11 C12 137.91(18) . . ?
C5 C12 C13 116.7(2) . . ?
C5 C12 C11 135.43(19) . . ?
C13 C12 C11 107.79(18) . . ?
C8 C13 C12 122.2(2) . . ?
C8 C13 C9 125.3(2) . . ?
C12 C13 C9 112.4(2) . . ?
C4 C14 B7 119.01(17) . . ?
C4 C14 B8 118.60(18) . . ?
B7 C14 B8 62.61(14) . . ?
C4 C14 B9 122.50(19) . . ?
B7 C14 B9 110.29(18) . . ?
B8 C14 B9 61.49(16) . . ?
C4 C14 B10 122.4(2) . . ?
B7 C14 B10 107.73(19) . . ?
B8 C14 B10 111.61(18) . . ?
B9 C14 B10 61.60(16) . . ?
C4 C14 C15 116.86(18) . . ?
B7 C14 C15 60.67(16) . . ?
B8 C14 C15 113.86(19) . . ?
B9 C14 C15 111.87(19) . . ?
B10 C14 C15 60.14(17) . . ?
B7 C15 C14 55.95(14) . . ?
B7 C15 B2 104.3(2) . . ?
C14 C15 B2 106.4(2) . . ?
B7 C15 B10 103.8(2) . . ?
C14 C15 B10 59.85(16) . . ?
B2 C15 B10 60.4(2) . . ?
B7 C15 B6 58.61(17) . . ?
C14 C15 B6 104.5(2) . . ?
B2 C15 B6 59.5(2) . . ?
B10 C15 B6 107.4(2) . . ?
B3 B1 B5 108.2(2) . . ?
B3 B1 B6 108.0(3) . . ?
B5 B1 B6 60.6(2) . . ?
B3 B1 B4 59.7(2) . . ?
B5 B1 B4 60.57(19) . . ?
B6 B1 B4 108.9(2) . . ?
B3 B1 B2 60.7(2) . . ?
B5 B1 B2 107.9(2) . . ?
B6 B1 B2 59.1(2) . . ?
B4 B1 B2 108.5(3) . . ?
B6 B2 C15 60.95(19) . . ?
B6 B2 B10 108.1(2) . . ?
C15 B2 B10 59.79(18) . . ?
B6 B2 B1 60.1(2) . . ?
C15 B2 B1 108.5(2) . . ?
B10 B2 B1 106.9(2) . . ?
B6 B2 B3 107.5(3) . . ?
C15 B2 B3 107.8(2) . . ?
B10 B2 B3 59.6(2) . . ?
B1 B2 B3 59.0(2) . . ?
B4 B3 B1 60.5(2) . . ?
B4 B3 B10 108.2(2) . . ?
B1 B3 B10 107.7(2) . . ?
B4 B3 B9 60.14(19) . . ?
B1 B3 B9 108.4(2) . . ?
B10 B3 B9 60.15(18) . . ?
B4 B3 B2 108.7(3) . . ?
B1 B3 B2 60.2(2) . . ?
B10 B3 B2 59.4(2) . . ?
B9 B3 B2 108.1(2) . . ?
B8 B4 B3 108.3(2) . . ?
B8 B4 B1 108.1(2) . . ?
B3 B4 B1 59.8(2) . . ?
B8 B4 B9 59.81(17) . . ?
B3 B4 B9 60.5(2) . . ?
B1 B4 B9 108.1(2) . . ?
B8 B4 B5 60.29(17) . . ?
B3 B4 B5 107.4(2) . . ?
B1 B4 B5 59.5(2) . . ?
B9 B4 B5 107.7(2) . . ?
B7 B5 B1 104.1(2) . . ?
B7 B5 B8 59.73(15) . . ?
B1 B5 B8 107.4(2) . . ?
B7 B5 B6 58.51(17) . . ?
B1 B5 B6 59.8(2) . . ?
B8 B5 B6 108.7(2) . . ?
B7 B5 B4 104.3(2) . . ?
B1 B5 B4 59.9(2) . . ?
B8 B5 B4 58.97(17) . . ?
B6 B5 B4 107.8(3) . . ?
B7 B6 B2 104.4(2) . . ?
B7 B6 B1 104.0(2) . . ?
B2 B6 B1 60.9(2) . . ?
B7 B6 C15 58.65(16) . . ?
B2 B6 C15 59.6(2) . . ?
B1 B6 C15 108.0(3) . . ?
B7 B6 B5 58.52(16) . . ?
B2 B6 B5 108.6(3) . . ?
B1 B6 B5 59.6(2) . . ?
C15 B6 B5 108.1(2) . . ?
C14 B7 B6 113.8(2) . . ?
C14 B7 B5 112.48(19) . . ?
B6 B7 B5 62.97(19) . . ?
C14 B7 C15 63.38(16) . . ?
B6 B7 C15 62.7(2) . . ?
B5 B7 C15 115.1(2) . . ?
C14 B7 B8 61.31(14) . . ?
B6 B7 B8 114.4(2) . . ?
B5 B7 B8 62.17(16) . . ?
C15 B7 B8 115.02(19) . . ?
C14 B8 B7 56.09(14) . . ?
C14 B8 B4 106.5(2) . . ?
B7 B8 B4 104.41(19) . . ?
C14 B8 B9 59.58(14) . . ?
B7 B8 B9 103.71(19) . . ?
B4 B8 B9 60.70(18) . . ?
C14 B8 B5 104.84(19) . . ?
B7 B8 B5 58.10(15) . . ?
B4 B8 B5 60.74(18) . . ?
B9 B8 B5 108.8(2) . . ?
C14 B9 B8 58.93(14) . . ?
C14 B9 B4 105.1(2) . . ?
B8 B9 B4 59.49(17) . . ?
C14 B9 B10 59.79(14) . . ?
B8 B9 B10 108.1(2) . . ?
B4 B9 B10 107.1(2) . . ?
C14 B9 B3 105.6(2) . . ?
B8 B9 B3 107.1(2) . . ?
B4 B9 B3 59.3(2) . . ?
B10 B9 B3 59.54(19) . . ?
C14 B10 C15 60.01(15) . . ?
C14 B10 B2 106.0(2) . . ?
C15 B10 B2 59.78(19) . . ?
C14 B10 B3 105.3(2) . . ?
C15 B10 B3 108.8(3) . . ?
B2 B10 B3 60.9(2) . . ?
C14 B10 B9 58.61(15) . . ?
C15 B10 B9 109.3(2) . . ?
B2 B10 B9 109.4(2) . . ?
B3 B10 B9 60.31(19) . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063

_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_4FC
_audit_block_doi                 10.5517/ccdc.csd.cc27261l
_database_code_depnum_ccdc_archive 'CCDC 2057688'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 B10'
_chemical_formula_weight         455.64

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/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                   12.3205(4)
_cell_length_b                   10.0468(4)
_cell_length_c                   22.4474(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.6900(11)
_cell_angle_gamma                90
_cell_volume                     2738.93(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    57059
_cell_measurement_theta_min      3.045
_cell_measurement_theta_max      27.133

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57059
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5977
_reflns_number_gt                5282
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0680P)²+0.9558P] 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         5977
_refine_ls_number_parameters     388
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35404(12) 0.68635(16) 0.77700(7) 0.0396(3) Uani 1 1 d . . . . .
H16 H 0.3119 0.6288 0.7978 0.048 Uiso 1 1 calc R U . . .
C2 C 0.46434(12) 0.70745(16) 0.79846(6) 0.0403(3) Uani 1 1 d . . . . .
H15 H 0.4975 0.6715 0.8363 0.048 Uiso 1 1 calc R U . . .
C3 C 0.52604(11) 0.78110(14) 0.76452(6) 0.0329(3) Uani 1 1 d . . . . .
H14 H 0.6023 0.7928 0.7794 0.039 Uiso 1 1 calc R U . . .
C4 C 0.48125(9) 0.83968(12) 0.70890(5) 0.0236(2) Uani 1 1 d . . . . .
C5 C 0.28608(10) 1.01249(13) 0.60766(5) 0.0281(3) Uani 1 1 d . . . . .
H20 H 0.3547 1.0539 0.6058 0.034 Uiso 1 1 calc R U . . .
C6 C 0.18998(11) 1.06173(16) 0.57304(6) 0.0350(3) Uani 1 1 d . . . . .
H21 H 0.1936 1.1365 0.5476 0.042 Uiso 1 1 calc R U . . .
C7 C 0.08893(11) 1.00249(17) 0.57543(6) 0.0404(4) Uani 1 1 d . . . . .
H22 H 0.0241 1.0355 0.5510 0.048 Uiso 1 1 calc R U . . .
C8 C 0.08290(11) 0.89573(17) 0.61331(7) 0.0408(4) Uani 1 1 d . . . . .
H23 H 0.0138 0.8554 0.6152 0.049 Uiso 1 1 calc R U . . .
C9 C 0.18534(11) 0.74247(17) 0.69715(7) 0.0408(4) Uani 1 1 d . . . . .
C10 C 0.30599(11) 0.75058(14) 0.72467(6) 0.0320(3) Uani 1 1 d . . . . .
C11 C 0.36522(9) 0.83424(12) 0.69106(5) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.28174(9) 0.90252(13) 0.64514(5) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.17804(10) 0.84745(15) 0.64865(6) 0.0332(3) Uani 1 1 d . . . . .
C14 C 0.56471(9) 0.89410(12) 0.67312(5) 0.0213(2) Uani 1 1 d . . . . .
C15 C 0.61159(9) 0.78554(12) 0.62154(5) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.11072(14) 0.7766(2) 0.74338(9) 0.0643(6) Uani 1 1 d . . . . .
H26A H 0.0336 0.7757 0.7234 0.096 Uiso 1 1 calc R U . . .
H26B H 0.1295 0.8653 0.7602 0.096 Uiso 1 1 calc R U . . .
H26C H 0.1214 0.7107 0.7760 0.096 Uiso 1 1 calc R U . . .
C23 C 0.15838(17) 0.6028(2) 0.67050(11) 0.0673(6) Uani 1 1 d . . . . .
H27A H 0.0821 0.6008 0.6493 0.101 Uiso 1 1 calc R U . . .
H27B H 0.1678 0.5369 0.7032 0.101 Uiso 1 1 calc R U . . .
H27C H 0.2081 0.5816 0.6420 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5544(4) 0.6515(5) 0.6112(2) 0.029(3) Uani 0.350(13) 1 d G . P A 1
C21 C 0.6119(5) 0.5432(6) 0.6392(5) 0.043(2) Uani 0.350(13) 1 d G . P A 1
H29 H 0.6836 0.5553 0.6620 0.052 Uiso 0.350(13) 1 calc R U P A 1
C20 C 0.5646(7) 0.4172(5) 0.6340(5) 0.060(2) Uani 0.350(13) 1 d G . P A 1
H30 H 0.6039 0.3432 0.6531 0.071 Uiso 0.350(13) 1 calc R U P A 1
C19 C 0.4599(5) 0.3996(4) 0.6007(3) 0.054(5) Uani 0.350(13) 1 d G . P A 1
H31 H 0.4275 0.3135 0.5971 0.065 Uiso 0.350(13) 1 calc R U P A 1
C18 C 0.4024(5) 0.5079(6) 0.5726(4) 0.0475(17) Uani 0.350(13) 1 d G . P A 1
H32 H 0.3307 0.4958 0.5499 0.057 Uiso 0.350(13) 1 calc R U P A 1
C17 C 0.4497(5) 0.6339(5) 0.5779(4) 0.0382(15) Uani 0.350(13) 1 d G . P A 1
H33 H 0.4104 0.7079 0.5588 0.046 Uiso 0.350(13) 1 calc R U P A 1
C28B C 0.5608(2) 0.6495(3) 0.61409(12) 0.0284(16) Uani 0.650(13) 1 d G . P A 2
C29B C 0.5885(3) 0.5496(4) 0.65679(14) 0.0348(8) Uani 0.650(13) 1 d G . P A 2
H29B H 0.6414 0.5662 0.6919 0.042 Uiso 0.650(13) 1 calc R U P A 2
C30B C 0.5388(4) 0.4253(3) 0.64806(14) 0.0442(9) Uani 0.650(13) 1 d G . P A 2
H30B H 0.5578 0.3570 0.6772 0.053 Uiso 0.650(13) 1 calc R U P A 2
C31B C 0.4613(3) 0.4009(2) 0.59665(17) 0.051(3) Uani 0.650(13) 1 d G . P A 2
H31B H 0.4274 0.3160 0.5907 0.061 Uiso 0.650(13) 1 calc R U P A 2
C32B C 0.4336(5) 0.5008(3) 0.5540(2) 0.0527(12) Uani 0.650(13) 1 d G . P A 2
H32B H 0.3807 0.4841 0.5188 0.063 Uiso 0.650(13) 1 calc R U P A 2
C33B C 0.4833(5) 0.6251(3) 0.56267(16) 0.0404(10) Uani 0.650(13) 1 d G . P A 2
H33B H 0.4643 0.6933 0.5335 0.048 Uiso 0.650(13) 1 calc R U P A 2
B1 B 0.64520(11) 0.87524(15) 0.56225(6) 0.0276(3) Uani 1 1 d . . . . .
H11 H 0.6355 0.8370 0.5148 0.033 Uiso 1 1 calc R U . . .
B2 B 0.53044(10) 0.91959(13) 0.59640(6) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.4441 0.9081 0.5717 0.026 Uiso 1 1 calc R U . . .
B3 B 0.62068(11) 1.04469(15) 0.57850(6) 0.0274(3) Uani 1 1 d . . . . .
H7 H 0.5946 1.1188 0.5416 0.033 Uiso 1 1 calc R U . . .
B4 B 0.75702(12) 0.97920(17) 0.59378(7) 0.0337(3) Uani 1 1 d . . . . .
H12 H 0.8218 1.0106 0.5672 0.040 Uiso 1 1 calc R U . . .
B5 B 0.74855(12) 0.81300(17) 0.62025(7) 0.0324(3) Uani 1 1 d . . . . .
H10 H 0.8073 0.7334 0.6112 0.039 Uiso 1 1 calc R U . . .
B6 B 0.57025(11) 1.05259(14) 0.64801(6) 0.0245(3) Uani 1 1 d . . . . .
H5 H 0.5112 1.1320 0.6570 0.029 Uiso 1 1 calc R U . . .
B7 B 0.71097(12) 1.08758(16) 0.64676(7) 0.0314(3) Uani 1 1 d . . . . .
H8 H 0.7458 1.1902 0.6550 0.038 Uiso 1 1 calc R U . . .
B8 B 0.78864(11) 0.94340(17) 0.67283(7) 0.0337(3) Uani 1 1 d . . . . .
H9 H 0.8745 0.9503 0.6987 0.040 Uiso 1 1 calc R U . . .
B9 B 0.69602(11) 0.82060(15) 0.68891(6) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.7189 0.7442 0.7252 0.034 Uiso 1 1 calc R U . . .
B10 B 0.67285(11) 0.98956(15) 0.70595(6) 0.0277(3) Uani 1 1 d . . . . .
H4 H 0.6820 1.0260 0.7537 0.033 Uiso 1 1 calc R U . . .
C1H C 1.1735(8) 0.5809(9) 0.4327(3) 0.126(3) Uani 0.5 1 d D U P B -1
H1HA H 1.2462 0.6141 0.4277 0.189 Uiso 0.5 1 calc R U P B -1
H1HB H 1.1236 0.5845 0.3938 0.189 Uiso 0.5 1 calc R U P B -1
H1HC H 1.1801 0.4887 0.4471 0.189 Uiso 0.5 1 calc R U P B -1
C2H C 1.1291(11) 0.6645(15) 0.4773(7) 0.141(4) Uani 0.5 1 d D U P B -1
H2HA H 1.1751 0.6546 0.5177 0.169 Uiso 0.5 1 calc R U P B -1
H2HB H 1.1299 0.7593 0.4654 0.169 Uiso 0.5 1 calc R U P B -1
C3H C 1.0165(7) 0.6227(8) 0.4796(4) 0.131(2) Uani 0.5 1 d D U P B -1
H3HA H 0.9746 0.6311 0.4381 0.157 Uiso 0.5 1 calc R U P B -1
H3HB H 0.9852 0.6887 0.5047 0.157 Uiso 0.5 1 calc R U P B -1
C4H C 0.9905(14) 0.4830(14) 0.5029(11) 0.116(2) Uani 0.5 1 d D U P B -1
H4HA H 0.9989 0.4162 0.4716 0.140 Uiso 0.5 1 calc R U P B -1
H4HB H 1.0452 0.4619 0.5393 0.140 Uiso 0.5 1 calc R U P B -1
C5H C 0.8777(6) 0.4708(8) 0.5184(4) 0.120(2) Uani 0.5 1 d D U P B -1
H5HA H 0.8255 0.5055 0.4835 0.144 Uiso 0.5 1 calc R U P B -1
H5HB H 0.8742 0.5318 0.5527 0.144 Uiso 0.5 1 calc R U P B -1
C6H C 0.8321(12) 0.3332(13) 0.5355(7) 0.151(4) Uani 0.5 1 d D U P B -1
H6HA H 0.7583 0.3451 0.5454 0.226 Uiso 0.5 1 calc R U P B -1
H6HB H 0.8811 0.2963 0.5705 0.226 Uiso 0.5 1 calc R U P B -1
H6HC H 0.8285 0.2720 0.5012 0.226 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(2) . ?
C1 C10 1.383(2) . ?
C1 H16 0.9500 . ?
C2 C3 1.3787(19) . ?
C2 H15 0.9500 . ?
C3 C4 1.4063(17) . ?
C3 H14 0.9500 . ?
C4 C11 1.4192(16) . ?
C4 C14 1.5096(16) . ?
C5 C6 1.3932(17) . ?
C5 C12 1.3951(18) . ?
C5 H20 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H21 0.9500 . ?
C7 C8 1.378(2) . ?
C7 H22 0.9500 . ?
C8 C13 1.3877(19) . ?
C8 H23 0.9500 . ?
C9 C13 1.508(2) . ?
C9 C10 1.5128(19) . ?
C9 C22 1.537(2) . ?
C9 C23 1.540(3) . ?
C10 C11 1.4119(17) . ?
C11 C12 1.4948(16) . ?
C12 C13 1.4066(17) . ?
C14 B6 1.6944(18) . ?
C14 B10 1.7051(17) . ?
C14 B2 1.7221(16) . ?
C14 C15 1.7576(16) . ?
C14 B9 1.7593(17) . ?
C15 C28B 1.501(3) . ?
C15 C16 1.519(4) . ?
C15 B5 1.7148(18) . ?
C15 B1 1.7149(18) . ?
C15 B2 1.7153(17) . ?
C15 B9 1.7216(18) . ?
C22 H26A 0.9800 . ?
C22 H26B 0.9800 . ?
C22 H26C 0.9800 . ?
C23 H27A 0.9800 . ?
C23 H27B 0.9800 . ?
C23 H27C 0.9800 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 C20 1.3900 . ?
C21 H29 0.9500 . ?
C20 C19 1.3900 . ?
C20 H30 0.9500 . ?
C19 C18 1.3900 . ?
C19 H31 0.9500 . ?
C18 C17 1.3900 . ?
C18 H32 0.9500 . ?
C17 H33 0.9500 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
B1 B5 1.775(2) . ?
B1 B2 1.7749(18) . ?
B1 B3 1.778(2) . ?
B1 B4 1.778(2) . ?
B1 H11 1.1200 . ?
B2 B3 1.7685(19) . ?
B2 B6 1.7824(19) . ?
B2 H6 1.1200 . ?
B3 B6 1.7758(19) . ?
B3 B4 1.783(2) . ?
B3 B7 1.788(2) . ?
B3 H7 1.1200 . ?
B4 B7 1.774(2) . ?
B4 B5 1.781(2) . ?
B4 B8 1.788(2) . ?
B4 H12 1.1200 . ?
B5 B9 1.771(2) . ?
B5 B8 1.777(2) . ?
B5 H10 1.1200 . ?
B6 B10 1.7712(19) . ?
B6 B7 1.774(2) . ?
B6 H5 1.1200 . ?
B7 B10 1.779(2) . ?
B7 B8 1.780(2) . ?
B7 H8 1.1200 . ?
B8 B9 1.759(2) . ?
B8 B10 1.778(2) . ?
B8 H9 1.1200 . ?
B9 B10 1.774(2) . ?
B9 H3 1.1200 . ?
B10 H4 1.1200 . ?
C1H C2H 1.481(13) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C2H C3H 1.458(12) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.550(14) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H C5H 1.494(15) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H C6H 1.563(12) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H H6HA 0.9800 . ?
C6H H6HB 0.9800 . ?
C6H H6HC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 118.72(13) . . ?
C2 C1 H16 120.6 . . ?
C10 C1 H16 120.6 . . ?
C3 C2 C1 119.46(13) . . ?
C3 C2 H15 120.3 . . ?
C1 C2 H15 120.3 . . ?
C2 C3 C4 123.01(13) . . ?
C2 C3 H14 118.5 . . ?
C4 C3 H14 118.5 . . ?
C3 C4 C11 117.41(11) . . ?
C3 C4 C14 115.04(10) . . ?
C11 C4 C14 127.43(10) . . ?
C6 C5 C12 120.16(12) . . ?
C6 C5 H20 119.9 . . ?
C12 C5 H20 119.9 . . ?
C7 C6 C5 120.62(14) . . ?
C7 C6 H21 119.7 . . ?
C5 C6 H21 119.7 . . ?
C8 C7 C6 119.93(13) . . ?
C8 C7 H22 120.0 . . ?
C6 C7 H22 120.0 . . ?
C7 C8 C13 119.77(13) . . ?
C7 C8 H23 120.1 . . ?
C13 C8 H23 120.1 . . ?
C13 C9 C10 101.09(11) . . ?
C13 C9 C22 111.20(14) . . ?
C10 C9 C22 111.76(14) . . ?
C13 C9 C23 111.98(14) . . ?
C10 C9 C23 109.92(14) . . ?
C22 C9 C23 110.59(15) . . ?
C1 C10 C11 123.08(12) . . ?
C1 C10 C9 124.91(12) . . ?
C11 C10 C9 112.00(12) . . ?
C10 C11 C4 117.31(11) . . ?
C10 C11 C12 106.51(10) . . ?
C4 C11 C12 136.09(11) . . ?
C5 C12 C13 118.21(12) . . ?
C5 C12 C11 133.43(11) . . ?
C13 C12 C11 107.87(11) . . ?
C8 C13 C12 121.22(13) . . ?
C8 C13 C9 126.82(12) . . ?
C12 C13 C9 111.79(12) . . ?
C4 C14 B6 125.91(10) . . ?
C4 C14 B10 121.77(9) . . ?
B6 C14 B10 62.80(8) . . ?
C4 C14 B2 120.77(9) . . ?
B6 C14 B2 62.89(7) . . ?
B10 C14 B2 113.00(9) . . ?
C4 C14 C15 117.03(9) . . ?
B6 C14 C15 109.14(9) . . ?
B10 C14 C15 108.31(9) . . ?
B2 C14 C15 59.06(7) . . ?
C4 C14 B9 115.24(9) . . ?
B6 C14 B9 111.98(9) . . ?
B10 C14 B9 61.57(8) . . ?
B2 C14 B9 109.04(9) . . ?
C15 C14 B9 58.62(7) . . ?
C28B C15 B5 122.53(14) . . ?
C16 C15 B5 124.9(2) . . ?
C28B C15 B1 122.88(13) . . ?
C16 C15 B1 120.9(2) . . ?
B5 C15 B1 62.32(8) . . ?
C28B C15 B2 117.99(15) . . ?
C16 C15 B2 114.6(2) . . ?
B5 C15 B2 112.88(10) . . ?
B1 C15 B2 62.32(8) . . ?
C28B C15 B9 117.59(15) . . ?
C16 C15 B9 120.8(2) . . ?
B5 C15 B9 62.04(8) . . ?
B1 C15 B9 112.65(10) . . ?
B2 C15 B9 111.16(9) . . ?
C28B C15 C14 117.47(12) . . ?
C16 C15 C14 117.08(18) . . ?
B5 C15 C14 110.16(9) . . ?
B1 C15 C14 109.53(9) . . ?
B2 C15 C14 59.44(7) . . ?
B9 C15 C14 60.74(7) . . ?
C9 C22 H26A 109.5 . . ?
C9 C22 H26B 109.5 . . ?
H26A C22 H26B 109.5 . . ?
C9 C22 H26C 109.5 . . ?
H26A C22 H26C 109.5 . . ?
H26B C22 H26C 109.5 . . ?
C9 C23 H27A 109.5 . . ?
C9 C23 H27B 109.5 . . ?
H27A C23 H27B 109.5 . . ?
C9 C23 H27C 109.5 . . ?
H27A C23 H27C 109.5 . . ?
H27B C23 H27C 109.5 . . ?
C21 C16 C17 120.0 . . ?
C21 C16 C15 115.9(4) . . ?
C17 C16 C15 124.0(4) . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H29 120.0 . . ?
C20 C21 H29 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H30 120.0 . . ?
C21 C20 H30 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H31 120.0 . . ?
C20 C19 H31 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H32 120.0 . . ?
C17 C18 H32 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H33 120.0 . . ?
C16 C17 H33 120.0 . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C15 122.1(2) . . ?
C33B C28B C15 117.9(2) . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C15 B1 B5 58.84(8) . . ?
C15 B1 B2 58.85(7) . . ?
B5 B1 B2 107.27(9) . . ?
C15 B1 B3 105.81(9) . . ?
B5 B1 B3 108.22(10) . . ?
B2 B1 B3 59.72(8) . . ?
C15 B1 B4 105.77(10) . . ?
B5 B1 B4 60.18(9) . . ?
B2 B1 B4 107.50(10) . . ?
B3 B1 B4 60.18(9) . . ?
C15 B1 H11 123.9 . . ?
B5 B1 H11 121.7 . . ?
B2 B1 H11 122.2 . . ?
B3 B1 H11 122.0 . . ?
B4 B1 H11 122.1 . . ?
C15 B2 C14 61.50(7) . . ?
C15 B2 B3 106.19(9) . . ?
C14 B2 B3 105.97(9) . . ?
C15 B2 B1 58.83(7) . . ?
C14 B2 B1 108.39(9) . . ?
B3 B2 B1 60.22(8) . . ?
C15 B2 B6 107.06(9) . . ?
C14 B2 B6 57.80(7) . . ?
B3 B2 B6 60.01(8) . . ?
B1 B2 B6 108.47(9) . . ?
C15 B2 H6 122.3 . . ?
C14 B2 H6 122.2 . . ?
B3 B2 H6 122.8 . . ?
B1 B2 H6 121.3 . . ?
B6 B2 H6 122.3 . . ?
B2 B3 B6 60.38(7) . . ?
B2 B3 B1 60.07(8) . . ?
B6 B3 B1 108.65(10) . . ?
B2 B3 B4 107.58(10) . . ?
B6 B3 B4 107.76(10) . . ?
B1 B3 B4 59.92(8) . . ?
B2 B3 B7 107.51(10) . . ?
B6 B3 B7 59.70(8) . . ?
B1 B3 B7 107.70(10) . . ?
B4 B3 B7 59.60(9) . . ?
B2 B3 H7 121.8 . . ?
B6 B3 H7 121.4 . . ?
B1 B3 H7 121.5 . . ?
B4 B3 H7 122.1 . . ?
B7 B3 H7 122.2 . . ?
B7 B4 B1 108.28(10) . . ?
B7 B4 B5 107.96(10) . . ?
B1 B4 B5 59.82(9) . . ?
B7 B4 B3 60.35(8) . . ?
B1 B4 B3 59.89(8) . . ?
B5 B4 B3 107.70(10) . . ?
B7 B4 B8 59.95(9) . . ?
B1 B4 B8 107.56(10) . . ?
B5 B4 B8 59.71(9) . . ?
B3 B4 B8 107.82(10) . . ?
B7 B4 H12 121.4 . . ?
B1 B4 H12 121.8 . . ?
B5 B4 H12 122.0 . . ?
B3 B4 H12 121.7 . . ?
B8 B4 H12 122.0 . . ?
C15 B5 B9 59.17(7) . . ?
C15 B5 B1 58.84(7) . . ?
B9 B5 B1 107.53(9) . . ?
C15 B5 B8 105.77(10) . . ?
B9 B5 B8 59.44(9) . . ?
B1 B5 B8 108.20(11) . . ?
C15 B5 B4 105.63(10) . . ?
B9 B5 B4 107.48(11) . . ?
B1 B5 B4 60.00(8) . . ?
B8 B5 B4 60.33(9) . . ?
C15 B5 H10 123.8 . . ?
B9 B5 H10 122.0 . . ?
B1 B5 H10 121.7 . . ?
B8 B5 H10 122.0 . . ?
B4 B5 H10 122.2 . . ?
C14 B6 B10 58.90(7) . . ?
C14 B6 B7 106.60(10) . . ?
B10 B6 B7 60.25(8) . . ?
C14 B6 B3 106.86(9) . . ?
B10 B6 B3 108.49(10) . . ?
B7 B6 B3 60.49(8) . . ?
C14 B6 B2 59.32(7) . . ?
B10 B6 B2 107.07(9) . . ?
B7 B6 B2 107.52(10) . . ?
B3 B6 B2 59.61(8) . . ?
C14 B6 H5 123.1 . . ?
B10 B6 H5 121.8 . . ?
B7 B6 H5 121.8 . . ?
B3 B6 H5 121.6 . . ?
B2 B6 H5 122.3 . . ?
B6 B7 B4 108.21(10) . . ?
B6 B7 B10 59.80(8) . . ?
B4 B7 B10 108.37(11) . . ?
B6 B7 B8 107.83(10) . . ?
B4 B7 B8 60.41(9) . . ?
B10 B7 B8 59.92(8) . . ?
B6 B7 B3 59.81(8) . . ?
B4 B7 B3 60.05(8) . . ?
B10 B7 B3 107.59(10) . . ?
B8 B7 B3 107.95(11) . . ?
B6 B7 H8 121.8 . . ?
B4 B7 H8 121.3 . . ?
B10 B7 H8 121.8 . . ?
B8 B7 H8 121.7 . . ?
B3 B7 H8 122.0 . . ?
B9 B8 B5 60.11(9) . . ?
B9 B8 B10 60.21(8) . . ?
B5 B8 B10 108.50(10) . . ?
B9 B8 B7 107.88(10) . . ?
B5 B8 B7 107.92(10) . . ?
B10 B8 B7 60.02(8) . . ?
B9 B8 B4 107.72(10) . . ?
B5 B8 B4 59.96(9) . . ?
B10 B8 B4 107.84(10) . . ?
B7 B8 B4 59.65(9) . . ?
B9 B8 H9 121.7 . . ?
B5 B8 H9 121.5 . . ?
B10 B8 H9 121.5 . . ?
B7 B8 H9 121.9 . . ?
B4 B8 H9 122.0 . . ?
C15 B9 B8 106.27(10) . . ?
C15 B9 C14 60.64(7) . . ?
B8 B9 C14 105.70(10) . . ?
C15 B9 B5 58.80(8) . . ?
B8 B9 B5 60.45(9) . . ?
C14 B9 B5 107.53(9) . . ?
C15 B9 B10 106.85(9) . . ?
B8 B9 B10 60.42(9) . . ?
C14 B9 B10 57.71(7) . . ?
B5 B9 B10 108.94(11) . . ?
C15 B9 H3 122.6 . . ?
B8 B9 H3 122.5 . . ?
C14 B9 H3 123.0 . . ?
B5 B9 H3 121.3 . . ?
B10 B9 H3 122.0 . . ?
C14 B10 B6 58.30(7) . . ?
C14 B10 B9 60.72(8) . . ?
B6 B10 B9 107.74(9) . . ?
C14 B10 B8 107.23(10) . . ?
B6 B10 B8 108.06(10) . . ?
B9 B10 B8 59.37(9) . . ?
C14 B10 B7 105.90(9) . . ?
B6 B10 B7 59.95(8) . . ?
B9 B10 B7 107.24(10) . . ?
B8 B10 B7 60.05(9) . . ?
C14 B10 H4 122.9 . . ?
B6 B10 H4 122.0 . . ?
B9 B10 H4 121.7 . . ?
B8 B10 H4 121.8 . . ?
B7 B10 H4 122.5 . . ?
C2H C1H H1HA 109.5 . . ?
C2H C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C2H C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C3H C2H C1H 108.8(10) . . ?
C3H C2H H2HA 109.9 . . ?
C1H C2H H2HA 109.9 . . ?
C3H C2H H2HB 109.9 . . ?
C1H C2H H2HB 109.9 . . ?
H2HA C2H H2HB 108.3 . . ?
C2H C3H C4H 121.7(10) . . ?
C2H C3H H3HA 106.9 . . ?
C4H C3H H3HA 106.9 . . ?
C2H C3H H3HB 106.9 . . ?
C4H C3H H3HB 106.9 . . ?
H3HA C3H H3HB 106.7 . . ?
C5H C4H C3H 114.0(11) . . ?
C5H C4H H4HA 108.8 . . ?
C3H C4H H4HA 108.8 . . ?
C5H C4H H4HB 108.8 . . ?
C3H C4H H4HB 108.8 . . ?
H4HA C4H H4HB 107.7 . . ?
C4H C5H C6H 121.1(9) . . ?
C4H C5H H5HA 107.1 . . ?
C6H C5H H5HA 107.1 . . ?
C4H C5H H5HB 107.1 . . ?
C6H C5H H5HB 107.1 . . ?
H5HA C5H H5HB 106.8 . . ?
C5H C6H H6HA 109.5 . . ?
C5H C6H H6HB 109.5 . . ?
H6HA C6H H6HB 109.5 . . ?
C5H C6H H6HC 109.5 . . ?
H6HA C6H H6HC 109.5 . . ?
H6HB C6H H6HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -6.2(2) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C2 C3 C4 C11 7.3(2) . . . . ?
C2 C3 C4 C14 -169.09(13) . . . . ?
C12 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 1.4(2) . . . . ?
C6 C7 C8 C13 -0.4(2) . . . . ?
C2 C1 C10 C11 1.8(2) . . . . ?
C2 C1 C10 C9 -177.11(15) . . . . ?
C13 C9 C10 C1 170.99(14) . . . . ?
C22 C9 C10 C1 52.6(2) . . . . ?
C23 C9 C10 C1 -70.5(2) . . . . ?
C13 C9 C10 C11 -8.02(16) . . . . ?
C22 C9 C10 C11 -126.38(15) . . . . ?
C23 C9 C10 C11 110.44(15) . . . . ?
C1 C10 C11 C4 7.0(2) . . . . ?
C9 C10 C11 C4 -173.93(12) . . . . ?
C1 C10 C11 C12 -170.06(13) . . . . ?
C9 C10 C11 C12 8.97(15) . . . . ?
C3 C4 C11 C10 -11.14(17) . . . . ?
C14 C4 C11 C10 164.69(12) . . . . ?
C3 C4 C11 C12 164.85(13) . . . . ?
C14 C4 C11 C12 -19.3(2) . . . . ?
C6 C5 C12 C13 -2.62(18) . . . . ?
C6 C5 C12 C11 -173.52(12) . . . . ?
C10 C11 C12 C5 165.48(13) . . . . ?
C4 C11 C12 C5 -10.8(2) . . . . ?
C10 C11 C12 C13 -6.11(14) . . . . ?
C4 C11 C12 C13 177.61(14) . . . . ?
C7 C8 C13 C12 -2.2(2) . . . . ?
C7 C8 C13 C9 172.78(14) . . . . ?
C5 C12 C13 C8 3.7(2) . . . . ?
C11 C12 C13 C8 176.74(12) . . . . ?
C5 C12 C13 C9 -172.00(12) . . . . ?
C11 C12 C13 C9 1.07(15) . . . . ?
C10 C9 C13 C8 -171.41(14) . . . . ?
C22 C9 C13 C8 -52.7(2) . . . . ?
C23 C9 C13 C8 71.6(2) . . . . ?
C10 C9 C13 C12 3.96(16) . . . . ?
C22 C9 C13 C12 122.72(15) . . . . ?
C23 C9 C13 C12 -113.00(15) . . . . ?
C3 C4 C14 B6 -123.84(13) . . . . ?
C11 C4 C14 B6 60.25(17) . . . . ?
C3 C4 C14 B10 -46.28(16) . . . . ?
C11 C4 C14 B10 137.81(12) . . . . ?
C3 C4 C14 B2 159.09(11) . . . . ?
C11 C4 C14 B2 -16.82(18) . . . . ?
C3 C4 C14 C15 90.68(13) . . . . ?
C11 C4 C14 C15 -85.23(14) . . . . ?
C3 C4 C14 B9 24.62(15) . . . . ?
C11 C4 C14 B9 -151.29(12) . . . . ?
C4 C14 C15 C28B 3.44(19) . . . . ?
B6 C14 C15 C28B -147.49(16) . . . . ?
B10 C14 C15 C28B 145.76(16) . . . . ?
B2 C14 C15 C28B -107.89(17) . . . . ?
B9 C14 C15 C28B 107.89(17) . . . . ?
C4 C14 C15 C16 7.4(3) . . . . ?
B6 C14 C15 C16 -143.5(3) . . . . ?
B10 C14 C15 C16 149.7(3) . . . . ?
B2 C14 C15 C16 -103.9(3) . . . . ?
B9 C14 C15 C16 111.8(3) . . . . ?
C4 C14 C15 B5 -143.35(10) . . . . ?
B6 C14 C15 B5 65.72(11) . . . . ?
B10 C14 C15 B5 -1.03(12) . . . . ?
B2 C14 C15 B5 105.32(10) . . . . ?
B9 C14 C15 B5 -38.90(10) . . . . ?
C4 C14 C15 B1 149.90(10) . . . . ?
B6 C14 C15 B1 -1.03(12) . . . . ?
B10 C14 C15 B1 -67.78(11) . . . . ?
B2 C14 C15 B1 38.57(9) . . . . ?
B9 C14 C15 B1 -105.65(10) . . . . ?
C4 C14 C15 B2 111.33(11) . . . . ?
B6 C14 C15 B2 -39.60(9) . . . . ?
B10 C14 C15 B2 -106.35(10) . . . . ?
B9 C14 C15 B2 -144.22(10) . . . . ?
C4 C14 C15 B9 -104.45(11) . . . . ?
B6 C14 C15 B9 104.62(10) . . . . ?
B10 C14 C15 B9 37.87(9) . . . . ?
B2 C14 C15 B9 144.22(10) . . . . ?
C28B C15 C16 C21 -6(4) . . . . ?
B5 C15 C16 C21 42.4(6) . . . . ?
B1 C15 C16 C21 118.4(5) . . . . ?
B2 C15 C16 C21 -170.3(5) . . . . ?
B9 C15 C16 C21 -33.1(6) . . . . ?
C14 C15 C16 C21 -103.5(6) . . . . ?
C28B C15 C16 C17 172(4) . . . . ?
B5 C15 C16 C17 -139.7(6) . . . . ?
B1 C15 C16 C17 -63.8(6) . . . . ?
B2 C15 C16 C17 7.5(7) . . . . ?
B9 C15 C16 C17 144.7(6) . . . . ?
C14 C15 C16 C17 74.3(7) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 177.9(4) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -177.7(4) . . . . ?
C16 C15 C28B C29B -161(4) . . . . ?
B5 C15 C28B C29B 66.4(3) . . . . ?
B1 C15 C28B C29B 142.3(3) . . . . ?
B2 C15 C28B C29B -144.2(3) . . . . ?
B9 C15 C28B C29B -6.5(3) . . . . ?
C14 C15 C28B C29B -76.0(3) . . . . ?
C16 C15 C28B C33B 19(4) . . . . ?
B5 C15 C28B C33B -114.0(3) . . . . ?
B1 C15 C28B C33B -38.1(3) . . . . ?
B2 C15 C28B C33B 35.5(3) . . . . ?
B9 C15 C28B C33B 173.1(3) . . . . ?
C14 C15 C28B C33B 103.6(3) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C15 C28B C29B C30B 179.7(2) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C15 C28B C33B C32B -179.7(2) . . . . ?
C28B C15 B1 B5 -112.59(17) . . . . ?
C16 C15 B1 B5 -116.0(2) . . . . ?
B2 C15 B1 B5 140.44(10) . . . . ?
B9 C15 B1 B5 37.57(10) . . . . ?
C14 C15 B1 B5 103.12(10) . . . . ?
C28B C15 B1 B2 106.97(17) . . . . ?
C16 C15 B1 B2 103.5(2) . . . . ?
B5 C15 B1 B2 -140.44(10) . . . . ?
B9 C15 B1 B2 -102.87(10) . . . . ?
C14 C15 B1 B2 -37.32(8) . . . . ?
C28B C15 B1 B3 145.38(16) . . . . ?
C16 C15 B1 B3 141.9(2) . . . . ?
B5 C15 B1 B3 -102.03(11) . . . . ?
B2 C15 B1 B3 38.41(9) . . . . ?
B9 C15 B1 B3 -64.46(12) . . . . ?
C14 C15 B1 B3 1.09(12) . . . . ?
C28B C15 B1 B4 -151.81(17) . . . . ?
C16 C15 B1 B4 -155.3(2) . . . . ?
B5 C15 B1 B4 -39.23(10) . . . . ?
B2 C15 B1 B4 101.21(11) . . . . ?
B9 C15 B1 B4 -1.66(13) . . . . ?
C14 C15 B1 B4 63.89(11) . . . . ?
C28B C15 B2 C14 107.03(14) . . . . ?
C16 C15 B2 C14 108.1(2) . . . . ?
B5 C15 B2 C14 -100.68(10) . . . . ?
B1 C15 B2 C14 -138.42(9) . . . . ?
B9 C15 B2 C14 -33.16(9) . . . . ?
C28B C15 B2 B3 -153.27(13) . . . . ?
C16 C15 B2 B3 -152.2(2) . . . . ?
B5 C15 B2 B3 -0.98(12) . . . . ?
B1 C15 B2 B3 -38.73(9) . . . . ?
B9 C15 B2 B3 66.54(11) . . . . ?
C14 C15 B2 B3 99.70(9) . . . . ?
C28B C15 B2 B1 -114.54(15) . . . . ?
C16 C15 B2 B1 -113.4(2) . . . . ?
B5 C15 B2 B1 37.75(10) . . . . ?
B9 C15 B2 B1 105.27(10) . . . . ?
C14 C15 B2 B1 138.42(9) . . . . ?
C28B C15 B2 B6 143.82(13) . . . . ?
C16 C15 B2 B6 144.9(2) . . . . ?
B5 C15 B2 B6 -63.89(12) . . . . ?
B1 C15 B2 B6 -101.64(10) . . . . ?
B9 C15 B2 B6 3.63(12) . . . . ?
C14 C15 B2 B6 36.79(8) . . . . ?
C4 C14 B2 C15 -105.06(11) . . . . ?
B6 C14 B2 C15 137.42(9) . . . . ?
B10 C14 B2 C15 98.25(10) . . . . ?
B9 C14 B2 C15 31.87(9) . . . . ?
C4 C14 B2 B3 154.89(10) . . . . ?
B6 C14 B2 B3 37.37(9) . . . . ?
B10 C14 B2 B3 -1.80(12) . . . . ?
C15 C14 B2 B3 -100.05(10) . . . . ?
B9 C14 B2 B3 -68.18(11) . . . . ?
C4 C14 B2 B1 -141.81(11) . . . . ?
B6 C14 B2 B1 100.67(10) . . . . ?
B10 C14 B2 B1 61.50(12) . . . . ?
C15 C14 B2 B1 -36.75(9) . . . . ?
B9 C14 B2 B1 -4.88(13) . . . . ?
C4 C14 B2 B6 117.52(12) . . . . ?
B10 C14 B2 B6 -39.17(9) . . . . ?
C15 C14 B2 B6 -137.42(9) . . . . ?
B9 C14 B2 B6 -105.55(10) . . . . ?
B5 B1 B2 C15 -34.80(9) . . . . ?
B3 B1 B2 C15 -136.19(10) . . . . ?
B4 B1 B2 C15 -98.19(11) . . . . ?
C15 B1 B2 C14 37.92(9) . . . . ?
B5 B1 B2 C14 3.12(13) . . . . ?
B3 B1 B2 C14 -98.27(10) . . . . ?
B4 B1 B2 C14 -60.27(12) . . . . ?
C15 B1 B2 B3 136.19(10) . . . . ?
B5 B1 B2 B3 101.39(11) . . . . ?
B4 B1 B2 B3 38.01(10) . . . . ?
C15 B1 B2 B6 99.17(10) . . . . ?
B5 B1 B2 B6 64.37(12) . . . . ?
B3 B1 B2 B6 -37.02(9) . . . . ?
B4 B1 B2 B6 0.98(13) . . . . ?
C15 B2 B3 B6 -100.67(10) . . . . ?
C14 B2 B3 B6 -36.37(8) . . . . ?
B1 B2 B3 B6 -138.75(10) . . . . ?
C15 B2 B3 B1 38.08(9) . . . . ?
C14 B2 B3 B1 102.38(10) . . . . ?
B6 B2 B3 B1 138.75(10) . . . . ?
C15 B2 B3 B4 0.17(12) . . . . ?
C14 B2 B3 B4 64.47(11) . . . . ?
B1 B2 B3 B4 -37.91(9) . . . . ?
B6 B2 B3 B4 100.84(11) . . . . ?
C15 B2 B3 B7 -62.65(12) . . . . ?
C14 B2 B3 B7 1.65(12) . . . . ?
B1 B2 B3 B7 -100.73(11) . . . . ?
B6 B2 B3 B7 38.01(9) . . . . ?
C15 B1 B3 B2 -38.01(8) . . . . ?
B5 B1 B3 B2 -99.78(10) . . . . ?
B4 B1 B3 B2 -137.40(10) . . . . ?
C15 B1 B3 B6 -0.77(12) . . . . ?
B5 B1 B3 B6 -62.55(12) . . . . ?
B2 B1 B3 B6 37.23(9) . . . . ?
B4 B1 B3 B6 -100.17(11) . . . . ?
C15 B1 B3 B4 99.40(10) . . . . ?
B5 B1 B3 B4 37.63(9) . . . . ?
B2 B1 B3 B4 137.40(10) . . . . ?
C15 B1 B3 B7 62.40(11) . . . . ?
B5 B1 B3 B7 0.63(12) . . . . ?
B2 B1 B3 B7 100.41(10) . . . . ?
B4 B1 B3 B7 -37.00(9) . . . . ?
C15 B1 B4 B7 -62.00(13) . . . . ?
B5 B1 B4 B7 -100.58(11) . . . . ?
B2 B1 B4 B7 -0.32(14) . . . . ?
B3 B1 B4 B7 37.47(10) . . . . ?
C15 B1 B4 B5 38.59(9) . . . . ?
B2 B1 B4 B5 100.26(10) . . . . ?
B3 B1 B4 B5 138.05(10) . . . . ?
C15 B1 B4 B3 -99.47(10) . . . . ?
B5 B1 B4 B3 -138.05(10) . . . . ?
B2 B1 B4 B3 -37.79(9) . . . . ?
C15 B1 B4 B8 1.34(14) . . . . ?
B5 B1 B4 B8 -37.24(10) . . . . ?
B2 B1 B4 B8 63.02(13) . . . . ?
B3 B1 B4 B8 100.81(11) . . . . ?
B2 B3 B4 B7 -100.37(11) . . . . ?
B6 B3 B4 B7 -36.66(10) . . . . ?
B1 B3 B4 B7 -138.34(10) . . . . ?
B2 B3 B4 B1 37.97(9) . . . . ?
B6 B3 B4 B1 101.68(10) . . . . ?
B7 B3 B4 B1 138.34(10) . . . . ?
B2 B3 B4 B5 0.64(13) . . . . ?
B6 B3 B4 B5 64.35(13) . . . . ?
B1 B3 B4 B5 -37.34(10) . . . . ?
B7 B3 B4 B5 101.01(11) . . . . ?
B2 B3 B4 B8 -62.39(13) . . . . ?
B6 B3 B4 B8 1.32(14) . . . . ?
B1 B3 B4 B8 -100.37(12) . . . . ?
B7 B3 B4 B8 37.98(10) . . . . ?
C28B C15 B5 B9 -106.46(17) . . . . ?
C16 C15 B5 B9 -109.6(3) . . . . ?
B1 C15 B5 B9 140.43(11) . . . . ?
B2 C15 B5 B9 102.68(11) . . . . ?
C14 C15 B5 B9 38.34(9) . . . . ?
C28B C15 B5 B1 113.11(17) . . . . ?
C16 C15 B5 B1 110.0(3) . . . . ?
B2 C15 B5 B1 -37.75(10) . . . . ?
B9 C15 B5 B1 -140.43(11) . . . . ?
C14 C15 B5 B1 -102.09(10) . . . . ?
C28B C15 B5 B8 -144.85(16) . . . . ?
C16 C15 B5 B8 -148.0(3) . . . . ?
B1 C15 B5 B8 102.04(12) . . . . ?
B2 C15 B5 B8 64.30(13) . . . . ?
B9 C15 B5 B8 -38.39(10) . . . . ?
C14 C15 B5 B8 -0.05(13) . . . . ?
C28B C15 B5 B4 152.22(16) . . . . ?
C16 C15 B5 B4 149.1(3) . . . . ?
B1 C15 B5 B4 39.11(10) . . . . ?
B2 C15 B5 B4 1.36(13) . . . . ?
B9 C15 B5 B4 -101.32(11) . . . . ?
C14 C15 B5 B4 -62.98(12) . . . . ?
B2 B1 B5 C15 34.81(9) . . . . ?
B3 B1 B5 C15 97.83(10) . . . . ?
B4 B1 B5 C15 135.46(10) . . . . ?
C15 B1 B5 B9 -35.01(10) . . . . ?
B2 B1 B5 B9 -0.20(14) . . . . ?
B3 B1 B5 B9 62.82(13) . . . . ?
B4 B1 B5 B9 100.45(12) . . . . ?
C15 B1 B5 B8 -97.78(11) . . . . ?
B2 B1 B5 B8 -62.97(12) . . . . ?
B3 B1 B5 B8 0.05(13) . . . . ?
B4 B1 B5 B8 37.68(10) . . . . ?
C15 B1 B5 B4 -135.46(10) . . . . ?
B2 B1 B5 B4 -100.65(11) . . . . ?
B3 B1 B5 B4 -37.63(9) . . . . ?
B7 B4 B5 C15 62.56(12) . . . . ?
B1 B4 B5 C15 -38.56(9) . . . . ?
B3 B4 B5 C15 -1.19(13) . . . . ?
B8 B4 B5 C15 99.52(11) . . . . ?
B7 B4 B5 B9 0.58(13) . . . . ?
B1 B4 B5 B9 -100.53(10) . . . . ?
B3 B4 B5 B9 -63.16(12) . . . . ?
B8 B4 B5 B9 37.54(9) . . . . ?
B7 B4 B5 B1 101.11(11) . . . . ?
B3 B4 B5 B1 37.37(9) . . . . ?
B8 B4 B5 B1 138.07(10) . . . . ?
B7 B4 B5 B8 -36.96(10) . . . . ?
B1 B4 B5 B8 -138.07(10) . . . . ?
B3 B4 B5 B8 -100.70(11) . . . . ?
C4 C14 B6 B10 111.02(12) . . . . ?
B2 C14 B6 B10 -139.18(9) . . . . ?
C15 C14 B6 B10 -101.28(9) . . . . ?
B9 C14 B6 B10 -38.30(9) . . . . ?
C4 C14 B6 B7 149.34(11) . . . . ?
B10 C14 B6 B7 38.32(9) . . . . ?
B2 C14 B6 B7 -100.86(10) . . . . ?
C15 C14 B6 B7 -62.96(11) . . . . ?
B9 C14 B6 B7 0.02(12) . . . . ?
C4 C14 B6 B3 -147.19(11) . . . . ?
B10 C14 B6 B3 101.79(10) . . . . ?
B2 C14 B6 B3 -37.39(9) . . . . ?
C15 C14 B6 B3 0.51(11) . . . . ?
B9 C14 B6 B3 63.48(11) . . . . ?
C4 C14 B6 B2 -109.80(12) . . . . ?
B10 C14 B6 B2 139.18(9) . . . . ?
C15 C14 B6 B2 37.90(8) . . . . ?
B9 C14 B6 B2 100.87(10) . . . . ?
B2 B3 B6 C14 37.26(8) . . . . ?
B1 B3 B6 C14 0.16(12) . . . . ?
B4 B3 B6 C14 -63.27(12) . . . . ?
B7 B3 B6 C14 -99.88(10) . . . . ?
B2 B3 B6 B10 99.37(10) . . . . ?
B1 B3 B6 B10 62.27(12) . . . . ?
B4 B3 B6 B10 -1.16(13) . . . . ?
B7 B3 B6 B10 -37.77(10) . . . . ?
B2 B3 B6 B7 137.14(10) . . . . ?
B1 B3 B6 B7 100.04(11) . . . . ?
B4 B3 B6 B7 36.61(10) . . . . ?
B1 B3 B6 B2 -37.09(9) . . . . ?
B4 B3 B6 B2 -100.53(11) . . . . ?
B7 B3 B6 B2 -137.14(10) . . . . ?
C15 B2 B6 C14 -38.46(8) . . . . ?
B3 B2 B6 C14 -137.65(10) . . . . ?
B1 B2 B6 C14 -100.53(10) . . . . ?
C15 B2 B6 B10 -2.62(12) . . . . ?
C14 B2 B6 B10 35.84(8) . . . . ?
B3 B2 B6 B10 -101.80(10) . . . . ?
B1 B2 B6 B10 -64.69(11) . . . . ?
C15 B2 B6 B7 60.81(11) . . . . ?
C14 B2 B6 B7 99.27(10) . . . . ?
B3 B2 B6 B7 -38.38(9) . . . . ?
B1 B2 B6 B7 -1.26(12) . . . . ?
C15 B2 B6 B3 99.19(10) . . . . ?
C14 B2 B6 B3 137.65(10) . . . . ?
B1 B2 B6 B3 37.11(9) . . . . ?
C14 B6 B7 B4 63.39(12) . . . . ?
B10 B6 B7 B4 101.09(12) . . . . ?
B3 B6 B7 B4 -36.92(10) . . . . ?
B2 B6 B7 B4 1.06(13) . . . . ?
C14 B6 B7 B10 -37.70(9) . . . . ?
B3 B6 B7 B10 -138.01(11) . . . . ?
B2 B6 B7 B10 -100.03(10) . . . . ?
C14 B6 B7 B8 -0.48(13) . . . . ?
B10 B6 B7 B8 37.21(10) . . . . ?
B3 B6 B7 B8 -100.80(11) . . . . ?
B2 B6 B7 B8 -62.82(12) . . . . ?
C14 B6 B7 B3 100.31(10) . . . . ?
B10 B6 B7 B3 138.01(11) . . . . ?
B2 B6 B7 B3 37.97(9) . . . . ?
B1 B4 B7 B6 -0.46(14) . . . . ?
B5 B4 B7 B6 -63.74(13) . . . . ?
B3 B4 B7 B6 36.81(10) . . . . ?
B8 B4 B7 B6 -100.60(11) . . . . ?
B1 B4 B7 B10 62.88(13) . . . . ?
B5 B4 B7 B10 -0.41(13) . . . . ?
B3 B4 B7 B10 100.15(10) . . . . ?
B8 B4 B7 B10 -37.26(9) . . . . ?
B1 B4 B7 B8 100.14(12) . . . . ?
B5 B4 B7 B8 36.85(10) . . . . ?
B3 B4 B7 B8 137.41(11) . . . . ?
B1 B4 B7 B3 -37.27(10) . . . . ?
B5 B4 B7 B3 -100.55(11) . . . . ?
B8 B4 B7 B3 -137.41(11) . . . . ?
B2 B3 B7 B6 -38.32(9) . . . . ?
B1 B3 B7 B6 -101.67(10) . . . . ?
B4 B3 B7 B6 -138.81(11) . . . . ?
B2 B3 B7 B4 100.49(11) . . . . ?
B6 B3 B7 B4 138.81(11) . . . . ?
B1 B3 B7 B4 37.14(10) . . . . ?
B2 B3 B7 B10 -0.98(14) . . . . ?
B6 B3 B7 B10 37.34(10) . . . . ?
B1 B3 B7 B10 -64.33(12) . . . . ?
B4 B3 B7 B10 -101.47(12) . . . . ?
B2 B3 B7 B8 62.28(12) . . . . ?
B6 B3 B7 B8 100.60(11) . . . . ?
B1 B3 B7 B8 -1.07(13) . . . . ?
B4 B3 B7 B8 -38.21(10) . . . . ?
C15 B5 B8 B9 38.26(9) . . . . ?
B1 B5 B8 B9 100.02(10) . . . . ?
B4 B5 B8 B9 137.55(10) . . . . ?
C15 B5 B8 B10 1.07(14) . . . . ?
B9 B5 B8 B10 -37.19(10) . . . . ?
B1 B5 B8 B10 62.83(13) . . . . ?
B4 B5 B8 B10 100.36(11) . . . . ?
C15 B5 B8 B7 -62.48(13) . . . . ?
B9 B5 B8 B7 -100.74(11) . . . . ?
B1 B5 B8 B7 -0.71(13) . . . . ?
B4 B5 B8 B7 36.82(10) . . . . ?
C15 B5 B8 B4 -99.29(11) . . . . ?
B9 B5 B8 B4 -137.55(10) . . . . ?
B1 B5 B8 B4 -37.53(9) . . . . ?
B6 B7 B8 B9 0.77(14) . . . . ?
B4 B7 B8 B9 -100.46(11) . . . . ?
B10 B7 B8 B9 37.93(10) . . . . ?
B3 B7 B8 B9 -62.41(13) . . . . ?
B6 B7 B8 B5 64.29(13) . . . . ?
B4 B7 B8 B5 -36.95(10) . . . . ?
B10 B7 B8 B5 101.44(11) . . . . ?
B3 B7 B8 B5 1.10(13) . . . . ?
B6 B7 B8 B10 -37.16(9) . . . . ?
B4 B7 B8 B10 -138.39(10) . . . . ?
B3 B7 B8 B10 -100.34(10) . . . . ?
B6 B7 B8 B4 101.24(11) . . . . ?
B10 B7 B8 B4 138.39(10) . . . . ?
B3 B7 B8 B4 38.05(9) . . . . ?
B7 B4 B8 B9 100.74(11) . . . . ?
B1 B4 B8 B9 -0.61(14) . . . . ?
B5 B4 B8 B9 -37.90(10) . . . . ?
B3 B4 B8 B9 62.59(14) . . . . ?
B7 B4 B8 B5 138.64(10) . . . . ?
B1 B4 B8 B5 37.29(10) . . . . ?
B3 B4 B8 B5 100.49(11) . . . . ?
B7 B4 B8 B10 37.18(10) . . . . ?
B1 B4 B8 B10 -64.18(14) . . . . ?
B5 B4 B8 B10 -101.47(11) . . . . ?
B3 B4 B8 B10 -0.98(15) . . . . ?
B1 B4 B8 B7 -101.36(11) . . . . ?
B5 B4 B8 B7 -138.64(10) . . . . ?
B3 B4 B8 B7 -38.16(10) . . . . ?
C28B C15 B9 B8 153.15(14) . . . . ?
C16 C15 B9 B8 154.9(2) . . . . ?
B5 C15 B9 B8 38.97(10) . . . . ?
B1 C15 B9 B8 1.29(13) . . . . ?
B2 C15 B9 B8 -66.49(12) . . . . ?
C14 C15 B9 B8 -99.16(11) . . . . ?
C28B C15 B9 C14 -107.69(14) . . . . ?
C16 C15 B9 C14 -105.9(2) . . . . ?
B5 C15 B9 C14 138.13(10) . . . . ?
B1 C15 B9 C14 100.45(10) . . . . ?
B2 C15 B9 C14 32.67(9) . . . . ?
C28B C15 B9 B5 114.18(15) . . . . ?
C16 C15 B9 B5 116.0(2) . . . . ?
B1 C15 B9 B5 -37.69(10) . . . . ?
B2 C15 B9 B5 -105.46(11) . . . . ?
C14 C15 B9 B5 -138.13(10) . . . . ?
C28B C15 B9 B10 -143.52(14) . . . . ?
C16 C15 B9 B10 -141.7(2) . . . . ?
B5 C15 B9 B10 102.30(11) . . . . ?
B1 C15 B9 B10 64.62(12) . . . . ?
B2 C15 B9 B10 -3.16(13) . . . . ?
C14 C15 B9 B10 -35.83(8) . . . . ?
B5 B8 B9 C15 -38.20(9) . . . . ?
B10 B8 B9 C15 100.46(10) . . . . ?
B7 B8 B9 C15 62.61(12) . . . . ?
B4 B8 B9 C15 -0.37(14) . . . . ?
B5 B8 B9 C14 -101.55(10) . . . . ?
B10 B8 B9 C14 37.10(9) . . . . ?
B7 B8 B9 C14 -0.74(13) . . . . ?
B4 B8 B9 C14 -63.72(13) . . . . ?
B10 B8 B9 B5 138.66(10) . . . . ?
B7 B8 B9 B5 100.81(11) . . . . ?
B4 B8 B9 B5 37.83(10) . . . . ?
B5 B8 B9 B10 -138.66(10) . . . . ?
B7 B8 B9 B10 -37.85(10) . . . . ?
B4 B8 B9 B10 -100.82(11) . . . . ?
C4 C14 B9 C15 107.51(11) . . . . ?
B6 C14 B9 C15 -99.67(10) . . . . ?
B10 C14 B9 C15 -138.49(10) . . . . ?
B2 C14 B9 C15 -32.04(9) . . . . ?
C4 C14 B9 B8 -152.36(10) . . . . ?
B6 C14 B9 B8 0.46(13) . . . . ?
B10 C14 B9 B8 -38.36(9) . . . . ?
B2 C14 B9 B8 68.09(12) . . . . ?
C15 C14 B9 B8 100.13(10) . . . . ?
C4 C14 B9 B5 144.29(11) . . . . ?
B6 C14 B9 B5 -62.90(12) . . . . ?
B10 C14 B9 B5 -101.72(11) . . . . ?
B2 C14 B9 B5 4.73(13) . . . . ?
C15 C14 B9 B5 36.77(9) . . . . ?
C4 C14 B9 B10 -114.00(11) . . . . ?
B6 C14 B9 B10 38.82(9) . . . . ?
B2 C14 B9 B10 106.45(10) . . . . ?
C15 C14 B9 B10 138.49(10) . . . . ?
B1 B5 B9 C15 34.87(10) . . . . ?
B8 B5 B9 C15 136.05(11) . . . . ?
B4 B5 B9 C15 98.11(11) . . . . ?
C15 B5 B9 B8 -136.05(11) . . . . ?
B1 B5 B9 B8 -101.18(12) . . . . ?
B4 B5 B9 B8 -37.94(10) . . . . ?
C15 B5 B9 C14 -37.59(9) . . . . ?
B1 B5 B9 C14 -2.72(14) . . . . ?
B8 B5 B9 C14 98.46(11) . . . . ?
B4 B5 B9 C14 60.52(12) . . . . ?
C15 B5 B9 B10 -98.65(10) . . . . ?
B1 B5 B9 B10 -63.78(13) . . . . ?
B8 B5 B9 B10 37.40(9) . . . . ?
B4 B5 B9 B10 -0.54(13) . . . . ?
C4 C14 B10 B6 -117.22(12) . . . . ?
B2 C14 B10 B6 39.21(9) . . . . ?
C15 C14 B10 B6 102.60(9) . . . . ?
B9 C14 B10 B6 139.19(10) . . . . ?
C4 C14 B10 B9 103.59(12) . . . . ?
B6 C14 B10 B9 -139.19(10) . . . . ?
B2 C14 B10 B9 -99.98(10) . . . . ?
C15 C14 B10 B9 -36.58(9) . . . . ?
C4 C14 B10 B8 141.83(11) . . . . ?
B6 C14 B10 B8 -100.95(11) . . . . ?
B2 C14 B10 B8 -61.74(12) . . . . ?
C15 C14 B10 B8 1.65(12) . . . . ?
B9 C14 B10 B8 38.24(10) . . . . ?
C4 C14 B10 B7 -155.24(11) . . . . ?
B6 C14 B10 B7 -38.02(9) . . . . ?
B2 C14 B10 B7 1.19(13) . . . . ?
C15 C14 B10 B7 64.58(11) . . . . ?
B9 C14 B10 B7 101.17(11) . . . . ?
B7 B6 B10 C14 -136.81(10) . . . . ?
B3 B6 B10 C14 -98.94(10) . . . . ?
B2 B6 B10 C14 -36.02(8) . . . . ?
C14 B6 B10 B9 36.77(9) . . . . ?
B7 B6 B10 B9 -100.05(11) . . . . ?
B3 B6 B10 B9 -62.17(12) . . . . ?
B2 B6 B10 B9 0.74(12) . . . . ?
C14 B6 B10 B8 99.49(11) . . . . ?
B7 B6 B10 B8 -37.33(10) . . . . ?
B3 B6 B10 B8 0.55(13) . . . . ?
B2 B6 B10 B8 63.46(12) . . . . ?
C14 B6 B10 B7 136.81(10) . . . . ?
B3 B6 B10 B7 37.88(10) . . . . ?
B2 B6 B10 B7 100.79(10) . . . . ?
C15 B9 B10 C14 37.12(8) . . . . ?
B8 B9 B10 C14 136.61(10) . . . . ?
B5 B9 B10 C14 99.19(10) . . . . ?
C15 B9 B10 B6 1.40(12) . . . . ?
B8 B9 B10 B6 100.88(11) . . . . ?
C14 B9 B10 B6 -35.72(8) . . . . ?
B5 B9 B10 B6 63.47(12) . . . . ?
C15 B9 B10 B8 -99.48(11) . . . . ?
C14 B9 B10 B8 -136.61(10) . . . . ?
B5 B9 B10 B8 -37.41(9) . . . . ?
C15 B9 B10 B7 -61.78(12) . . . . ?
B8 B9 B10 B7 37.71(9) . . . . ?
C14 B9 B10 B7 -98.90(10) . . . . ?
B5 B9 B10 B7 0.29(12) . . . . ?
B9 B8 B10 C14 -38.86(9) . . . . ?
B5 B8 B10 C14 -1.71(14) . . . . ?
B7 B8 B10 C14 98.76(10) . . . . ?
B4 B8 B10 C14 61.75(13) . . . . ?
B9 B8 B10 B6 -100.34(10) . . . . ?
B5 B8 B10 B6 -63.18(13) . . . . ?
B7 B8 B10 B6 37.28(10) . . . . ?
B4 B8 B10 B6 0.27(14) . . . . ?
B5 B8 B10 B9 37.15(10) . . . . ?
B7 B8 B10 B9 137.62(10) . . . . ?
B4 B8 B10 B9 100.61(12) . . . . ?
B9 B8 B10 B7 -137.62(10) . . . . ?
B5 B8 B10 B7 -100.46(11) . . . . ?
B4 B8 B10 B7 -37.01(10) . . . . ?
B6 B7 B10 C14 37.26(9) . . . . ?
B4 B7 B10 C14 -63.56(12) . . . . ?
B8 B7 B10 C14 -101.03(11) . . . . ?
B3 B7 B10 C14 -0.09(13) . . . . ?
B4 B7 B10 B6 -100.82(11) . . . . ?
B8 B7 B10 B6 -138.30(11) . . . . ?
B3 B7 B10 B6 -37.35(9) . . . . ?
B6 B7 B10 B9 100.90(10) . . . . ?
B4 B7 B10 B9 0.07(13) . . . . ?
B8 B7 B10 B9 -37.40(9) . . . . ?
B3 B7 B10 B9 63.55(12) . . . . ?
B6 B7 B10 B8 138.30(11) . . . . ?
B4 B7 B10 B8 37.47(10) . . . . ?
B3 B7 B10 B8 100.95(12) . . . . ?
C1H C2H C3H C4H 65.6(17) . . . . ?
C2H C3H C4H C5H 163.7(13) . . . . ?
C3H C4H C5H C6H 172.8(12) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.037

_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_3FC
_audit_block_doi                 10.5517/ccdc.csd.cc2725zh
_database_code_depnum_ccdc_archive 'CCDC 2057686'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 B10'
_chemical_formula_weight         412.55

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      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                   11.777(2)
_cell_length_b                   13.127(3)
_cell_length_c                   15.795(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 87.43(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     2439.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24177
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      27.519

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24177
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11002
_reflns_number_gt                4830
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0900P)²+0.3531P] 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         11002
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.8346(2) 0.6435(2) 0.24517(18) 0.0580(7) Uani 1 1 d . . . . .
H5 H 0.7939 0.6007 0.2823 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8002(2) 0.7434(2) 0.23309(17) 0.0550(7) Uani 1 1 d . . . . .
H4 H 0.7354 0.7671 0.2627 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8602(2) 0.80987(18) 0.17750(15) 0.0444(6) Uani 1 1 d . . . . .
C4 C 0.9571(2) 0.77450(18) 0.13236(15) 0.0474(6) Uani 1 1 d . . . . .
H8 H 0.9977 0.8171 0.0949 0.057 Uiso 1 1 calc R U . . .
C5 C 1.1710(2) 0.6476(2) 0.04402(17) 0.0619(8) Uani 1 1 d . . . . .
H12 H 1.1748 0.7143 0.0243 0.074 Uiso 1 1 calc R U . . .
C6 C 1.2480(3) 0.5757(2) 0.01467(19) 0.0726(9) Uani 1 1 d . . . . .
H13 H 1.3049 0.5937 -0.0253 0.087 Uiso 1 1 calc R U . . .
C7 C 1.2413(3) 0.4759(2) 0.0445(2) 0.0761(9) Uani 1 1 d . . . . .
H14 H 1.2928 0.4277 0.0231 0.091 Uiso 1 1 calc R U . . .
C8 C 1.1588(3) 0.4470(2) 0.1060(2) 0.0709(9) Uani 1 1 d . . . . .
H15 H 1.1561 0.3804 0.1260 0.085 Uiso 1 1 calc R U . . .
C9 C 0.9862(2) 0.50455(19) 0.20400(18) 0.0562(7) Uani 1 1 d . . . . .
C10 C 0.9311(2) 0.60927(18) 0.20068(16) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.9919(2) 0.67448(18) 0.14439(15) 0.0469(6) Uani 1 1 d . . . . .
C12 C 1.0871(2) 0.61788(18) 0.10410(16) 0.0493(6) Uani 1 1 d . . . . .
C13 C 1.0815(2) 0.5178(2) 0.13664(17) 0.0552(7) Uani 1 1 d . . . . .
C14 C 0.8278(2) 0.92035(18) 0.16966(15) 0.0448(6) Uani 1 1 d . . . . .
C15 C 0.7197(2) 0.95620(18) 0.10486(15) 0.0461(6) Uani 1 1 d . . . . .
C16 C 0.6589(2) 0.87597(18) 0.05652(16) 0.0463(6) Uani 1 1 d . . . . .
C17 C 0.6902(3) 0.8568(2) -0.02733(17) 0.0638(8) Uani 1 1 d . . . . .
H17 H 0.7524 0.8905 -0.0525 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6299(3) 0.7878(2) -0.0743(2) 0.0741(9) Uani 1 1 d . . . . .
H18 H 0.6523 0.7752 -0.1306 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5371(3) 0.7378(2) -0.0383(2) 0.0720(9) Uani 1 1 d . . . . .
H19 H 0.4968 0.6918 -0.0701 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5039(3) 0.7559(2) 0.0451(2) 0.0812(10) Uani 1 1 d . . . . .
H20 H 0.4413 0.7222 0.0697 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5643(2) 0.8247(2) 0.0919(2) 0.0690(8) Uani 1 1 d . . . . .
H21 H 0.5414 0.8371 0.1481 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0347(3) 0.4868(2) 0.29174(19) 0.0757(9) Uani 1 1 d . . . . .
H22A H 1.0847 0.5418 0.3046 0.114 Uiso 1 1 calc R U . . .
H22B H 1.0760 0.4238 0.2914 0.114 Uiso 1 1 calc R U . . .
H22C H 0.9735 0.4838 0.3339 0.114 Uiso 1 1 calc R U . . .
C23 C 0.9023(3) 0.4179(2) 0.1851(2) 0.0894(11) Uani 1 1 d . . . . .
H23A H 0.8437 0.4150 0.2293 0.134 Uiso 1 1 calc R U . . .
H23B H 0.9423 0.3542 0.1825 0.134 Uiso 1 1 calc R U . . .
H23C H 0.8687 0.4306 0.1319 0.134 Uiso 1 1 calc R U . . .
B1 B 0.6994(3) 0.9592(2) 0.21376(19) 0.0523(8) Uani 1 1 d . . . . .
H1 H 0.6405 0.9078 0.2489 0.063 Uiso 1 1 calc R U . . .
B2 B 0.8297(3) 0.9981(2) 0.2550(2) 0.0561(8) Uani 1 1 d . . . . .
H4A H 0.8553 0.9730 0.3178 0.067 Uiso 1 1 calc R U . . .
B3 B 0.9300(3) 1.0143(2) 0.16807(19) 0.0527(8) Uani 1 1 d . . . . .
H8A H 1.0211 0.9994 0.1743 0.063 Uiso 1 1 calc R U . . .
B4 B 0.8595(2) 0.9838(2) 0.07468(18) 0.0459(7) Uani 1 1 d . . . . .
H9 H 0.9041 0.9473 0.0200 0.055 Uiso 1 1 calc R U . . .
B5 B 0.6509(3) 1.0579(2) 0.1484(2) 0.0544(8) Uani 1 1 d . . . . .
H2 H 0.5596 1.0719 0.1421 0.065 Uiso 1 1 calc R U . . .
B6 B 0.7197(3) 1.0879(2) 0.2423(2) 0.0604(9) Uani 1 1 d . . . . .
H3 H 0.6734 1.1220 0.2974 0.072 Uiso 1 1 calc R U . . .
B7 B 0.8628(3) 1.1223(2) 0.2131(2) 0.0602(9) Uani 1 1 d . . . . .
H7 H 0.9098 1.1788 0.2492 0.072 Uiso 1 1 calc R U . . .
B8 B 0.8825(3) 1.1123(2) 0.1018(2) 0.0527(8) Uani 1 1 d . . . . .
H10 H 0.9424 1.1612 0.0651 0.063 Uiso 1 1 calc R U . . .
B9 B 0.7503(3) 1.0736(2) 0.0615(2) 0.0513(8) Uani 1 1 d . . . . .
H5A H 0.7241 1.0974 -0.0015 0.062 Uiso 1 1 calc R U . . .
B10 B 0.7527(3) 1.1591(2) 0.1480(2) 0.0595(9) Uani 1 1 d . . . . .
H6 H 0.7280 1.2395 0.1417 0.071 Uiso 1 1 calc R U . . .
C51 C 0.3406(2) 0.6464(2) 0.24086(17) 0.0550(7) Uani 1 1 d . . . . .
H35 H 0.3084 0.6109 0.1970 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3042(2) 0.7438(2) 0.26136(16) 0.0555(7) Uani 1 1 d . . . . .
H34 H 0.2476 0.7737 0.2306 0.067 Uiso 1 1 calc R U . . .
C53 C 0.3510(2) 0.79809(17) 0.32751(15) 0.0437(6) Uani 1 1 d . . . . .
C54 C 0.4351(2) 0.75330(18) 0.37334(16) 0.0476(6) Uani 1 1 d . . . . .
H38 H 0.4669 0.7884 0.4176 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6256(3) 0.6081(2) 0.45802(19) 0.0721(9) Uani 1 1 d . . . . .
H42 H 0.6231 0.6699 0.4869 0.087 Uiso 1 1 calc R U . . .
C56 C 0.6972(3) 0.5316(3) 0.4821(2) 0.0859(10) Uani 1 1 d . . . . .
H43 H 0.7439 0.5419 0.5272 0.103 Uiso 1 1 calc R U . . .
C57 C 0.6999(3) 0.4399(3) 0.4398(2) 0.0923(11) Uani 1 1 d . . . . .
H44 H 0.7474 0.3883 0.4577 0.111 Uiso 1 1 calc R U . . .
C58 C 0.6333(3) 0.4233(2) 0.3713(2) 0.0816(10) Uani 1 1 d . . . . .
H45 H 0.6366 0.3614 0.3427 0.098 Uiso 1 1 calc R U . . .
C59 C 0.4821(2) 0.50004(19) 0.27316(18) 0.0595(7) Uani 1 1 d . . . . .
C60 C 0.4251(2) 0.60271(18) 0.28604(16) 0.0493(6) Uani 1 1 d . . . . .
C61 C 0.4716(2) 0.65581(18) 0.35260(16) 0.0489(6) Uani 1 1 d . . . . .
C62 C 0.5573(2) 0.5919(2) 0.39022(17) 0.0540(7) Uani 1 1 d . . . . .
C63 C 0.5616(2) 0.4998(2) 0.34576(19) 0.0600(7) Uani 1 1 d . . . . .
C64 C 0.3187(2) 0.90727(18) 0.34409(15) 0.0455(6) Uani 1 1 d . . . . .
C65 C 0.1976(2) 0.93481(18) 0.40647(15) 0.0460(6) Uani 1 1 d . . . . .
C66 C 0.1258(2) 0.84802(19) 0.44405(16) 0.0482(6) Uani 1 1 d . . . . .
C67 C 0.1357(2) 0.8184(2) 0.52755(17) 0.0573(7) Uani 1 1 d . . . . .
H47 H 0.1880 0.8512 0.5604 0.069 Uiso 1 1 calc R U . . .
C68 C 0.0692(3) 0.7406(2) 0.56343(19) 0.0646(8) Uani 1 1 d . . . . .
H48 H 0.0776 0.7224 0.6197 0.078 Uiso 1 1 calc R U . . .
C69 C -0.0086(3) 0.6904(2) 0.5164(2) 0.0713(9) Uani 1 1 d . . . . .
H49 H -0.0517 0.6372 0.5398 0.086 Uiso 1 1 calc R U . . .
C70 C -0.0212(3) 0.7203(3) 0.4348(2) 0.0799(10) Uani 1 1 d . . . . .
H50 H -0.0748 0.6878 0.4027 0.096 Uiso 1 1 calc R U . . .
C71 C 0.0445(2) 0.7985(2) 0.39799(19) 0.0683(8) Uani 1 1 d . . . . .
H51 H 0.0337 0.8176 0.3422 0.082 Uiso 1 1 calc R U . . .
C72 C 0.5500(3) 0.4983(2) 0.1868(2) 0.0828(10) Uani 1 1 d . . . . .
H52A H 0.4984 0.5030 0.1417 0.124 Uiso 1 1 calc R U . . .
H52B H 0.5923 0.4360 0.1816 0.124 Uiso 1 1 calc R U . . .
H52C H 0.6015 0.5551 0.1838 0.124 Uiso 1 1 calc R U . . .
C73 C 0.3955(3) 0.4109(2) 0.2786(2) 0.0888(11) Uani 1 1 d . . . . .
H53A H 0.3530 0.4138 0.3318 0.133 Uiso 1 1 calc R U . . .
H53B H 0.4355 0.3472 0.2742 0.133 Uiso 1 1 calc R U . . .
H53C H 0.3445 0.4164 0.2330 0.133 Uiso 1 1 calc R U . . .
B11 B 0.3302(2) 0.9537(2) 0.4454(2) 0.0511(8) Uani 1 1 d . . . . .
H39 H 0.3622 0.9082 0.4976 0.061 Uiso 1 1 calc R U . . .
B12 B 0.2196(3) 1.0438(2) 0.4621(2) 0.0576(8) Uani 1 1 d . . . . .
H38A H 0.1802 1.0586 0.5253 0.069 Uiso 1 1 calc R U . . .
B13 B 0.1396(3) 1.0452(2) 0.3703(2) 0.0569(8) Uani 1 1 d . . . . .
H34A H 0.0478 1.0609 0.3738 0.068 Uiso 1 1 calc R U . . .
B14 B 0.2013(3) 0.9560(2) 0.29850(19) 0.0519(8) Uani 1 1 d . . . . .
H31 H 0.1494 0.9114 0.2557 0.062 Uiso 1 1 calc R U . . .
B15 B 0.3606(3) 1.0853(2) 0.4318(2) 0.0631(9) Uani 1 1 d . . . . .
H40 H 0.4128 1.1271 0.4763 0.076 Uiso 1 1 calc R U . . .
B16 B 0.2432(3) 1.1428(3) 0.3846(2) 0.0665(9) Uani 1 1 d . . . . .
H37 H 0.2193 1.2225 0.3976 0.080 Uiso 1 1 calc R U . . .
B17 B 0.2292(3) 1.0871(2) 0.2832(2) 0.0631(9) Uani 1 1 d . . . . .
H33 H 0.1951 1.1300 0.2302 0.076 Uiso 1 1 calc R U . . .
B18 B 0.3397(3) 0.9982(2) 0.2671(2) 0.0579(8) Uani 1 1 d . . . . .
H32 H 0.3777 0.9826 0.2036 0.069 Uiso 1 1 calc R U . . .
B19 B 0.4212(3) 0.9971(2) 0.3590(2) 0.0565(8) Uani 1 1 d . . . . .
H35A H 0.5129 0.9807 0.3558 0.068 Uiso 1 1 calc R U . . .
B20 B 0.3666(3) 1.1130(2) 0.3212(2) 0.0659(9) Uani 1 1 d . . . . .
H36 H 0.4224 1.1726 0.2934 0.079 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
C1 C10 1.384(4) . ?
C1 C2 1.388(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.398(3) . ?
C3 C14 1.506(3) . ?
C4 C11 1.391(3) . ?
C5 C6 1.376(4) . ?
C5 C12 1.395(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.394(4) . ?
C8 C13 1.374(4) . ?
C9 C13 1.522(4) . ?
C9 C10 1.522(3) . ?
C9 C22 1.540(4) . ?
C9 C23 1.545(4) . ?
C10 C11 1.407(3) . ?
C11 C12 1.466(3) . ?
C12 C13 1.411(3) . ?
C14 B2 1.691(4) . ?
C14 B1 1.715(4) . ?
C14 B3 1.722(4) . ?
C14 C15 1.734(3) . ?
C14 B4 1.742(4) . ?
C15 C16 1.501(3) . ?
C15 B5 1.692(4) . ?
C15 B9 1.718(4) . ?
C15 B1 1.727(4) . ?
C15 B4 1.732(4) . ?
C16 C17 1.382(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.376(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.384(4) . ?
B1 B5 1.767(4) . ?
B1 B6 1.767(4) . ?
B1 B2 1.769(4) . ?
B2 B6 1.770(5) . ?
B2 B3 1.782(5) . ?
B2 B7 1.795(4) . ?
B3 B7 1.757(4) . ?
B3 B8 1.764(4) . ?
B3 B4 1.770(4) . ?
B4 B8 1.764(4) . ?
B4 B9 1.764(4) . ?
B5 B6 1.766(5) . ?
B5 B9 1.775(4) . ?
B5 B10 1.789(4) . ?
B6 B7 1.785(5) . ?
B6 B10 1.787(5) . ?
B7 B10 1.759(5) . ?
B7 B8 1.767(4) . ?
B8 B10 1.774(5) . ?
B8 B9 1.782(4) . ?
B9 B10 1.770(4) . ?
C51 C60 1.376(3) . ?
C51 C52 1.382(3) . ?
C52 C53 1.398(3) . ?
C53 C54 1.385(3) . ?
C53 C64 1.503(3) . ?
C54 C61 1.385(3) . ?
C55 C56 1.376(4) . ?
C55 C62 1.384(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.383(4) . ?
C58 C63 1.383(4) . ?
C59 C63 1.513(4) . ?
C59 C60 1.515(3) . ?
C59 C72 1.550(4) . ?
C59 C73 1.552(4) . ?
C60 C61 1.394(3) . ?
C61 C62 1.459(3) . ?
C62 C63 1.398(4) . ?
C64 B19 1.711(4) . ?
C64 B14 1.711(4) . ?
C64 B18 1.714(4) . ?
C64 B11 1.723(4) . ?
C64 C65 1.735(3) . ?
C65 C66 1.523(3) . ?
C65 B12 1.705(4) . ?
C65 B13 1.711(4) . ?
C65 B11 1.722(4) . ?
C65 B14 1.727(4) . ?
C66 C67 1.385(3) . ?
C66 C71 1.390(3) . ?
C67 C68 1.392(4) . ?
C68 C69 1.373(4) . ?
C69 C70 1.363(4) . ?
C70 C71 1.396(4) . ?
B11 B12 1.771(4) . ?
B11 B15 1.775(4) . ?
B11 B19 1.790(4) . ?
B12 B13 1.764(4) . ?
B12 B15 1.791(5) . ?
B12 B16 1.797(5) . ?
B13 B14 1.764(4) . ?
B13 B17 1.783(5) . ?
B13 B16 1.790(5) . ?
B14 B17 1.767(4) . ?
B14 B18 1.771(4) . ?
B15 B19 1.761(4) . ?
B15 B16 1.768(5) . ?
B15 B20 1.783(5) . ?
B16 B20 1.771(5) . ?
B16 B17 1.774(5) . ?
B17 B18 1.758(5) . ?
B17 B20 1.784(5) . ?
B18 B20 1.768(5) . ?
B18 B19 1.775(5) . ?
B19 B20 1.766(5) . ?

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
C10 C1 C2 118.4(2) . . ?
C1 C2 C3 122.0(3) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 C14 118.8(2) . . ?
C2 C3 C14 121.8(2) . . ?
C11 C4 C3 118.9(2) . . ?
C6 C5 C12 118.3(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C8 121.2(3) . . ?
C13 C8 C7 119.4(3) . . ?
C13 C9 C10 100.1(2) . . ?
C13 C9 C22 110.8(2) . . ?
C10 C9 C22 110.1(2) . . ?
C13 C9 C23 114.1(2) . . ?
C10 C9 C23 112.4(2) . . ?
C22 C9 C23 109.2(2) . . ?
C1 C10 C11 120.4(2) . . ?
C1 C10 C9 128.1(2) . . ?
C11 C10 C9 111.5(2) . . ?
C4 C11 C10 121.1(2) . . ?
C4 C11 C12 130.0(2) . . ?
C10 C11 C12 108.9(2) . . ?
C5 C12 C13 121.9(3) . . ?
C5 C12 C11 131.2(2) . . ?
C13 C12 C11 106.9(2) . . ?
C8 C13 C12 118.8(3) . . ?
C8 C13 C9 128.7(3) . . ?
C12 C13 C9 112.5(2) . . ?
C3 C14 B2 120.2(2) . . ?
C3 C14 B1 118.4(2) . . ?
B2 C14 B1 62.58(17) . . ?
C3 C14 B3 120.8(2) . . ?
B2 C14 B3 62.95(17) . . ?
B1 C14 B3 113.3(2) . . ?
C3 C14 C15 120.35(18) . . ?
B2 C14 C15 110.04(19) . . ?
B1 C14 C15 60.08(15) . . ?
B3 C14 C15 109.13(18) . . ?
C3 C14 B4 119.1(2) . . ?
B2 C14 B4 112.8(2) . . ?
B1 C14 B4 111.0(2) . . ?
B3 C14 B4 61.46(16) . . ?
C15 C14 B4 59.77(14) . . ?
C16 C15 B5 122.0(2) . . ?
C16 C15 B9 121.5(2) . . ?
B5 C15 B9 62.74(17) . . ?
C16 C15 B1 118.3(2) . . ?
B5 C15 B1 62.23(17) . . ?
B9 C15 B1 113.2(2) . . ?
C16 C15 B4 118.4(2) . . ?
B5 C15 B4 112.3(2) . . ?
B9 C15 B4 61.51(16) . . ?
B1 C15 B4 110.9(2) . . ?
C16 C15 C14 119.31(19) . . ?
B5 C15 C14 108.97(19) . . ?
B9 C15 C14 109.43(18) . . ?
B1 C15 C14 59.41(15) . . ?
B4 C15 C14 60.34(14) . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 C15 120.2(2) . . ?
C21 C16 C15 121.6(2) . . ?
C16 C17 C18 120.7(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C21 119.6(3) . . ?
C20 C21 C16 121.3(3) . . ?
C14 B1 C15 60.51(15) . . ?
C14 B1 B5 106.4(2) . . ?
C15 B1 B5 57.93(16) . . ?
C14 B1 B6 105.1(2) . . ?
C15 B1 B6 105.2(2) . . ?
B5 B1 B6 59.95(18) . . ?
C14 B1 B2 58.06(16) . . ?
C15 B1 B2 106.8(2) . . ?
B5 B1 B2 108.2(2) . . ?
B6 B1 B2 60.06(18) . . ?
C14 B2 B1 59.36(16) . . ?
C14 B2 B6 106.0(2) . . ?
B1 B2 B6 59.92(18) . . ?
C14 B2 B3 59.38(16) . . ?
B1 B2 B3 107.9(2) . . ?
B6 B2 B3 107.3(2) . . ?
C14 B2 B7 105.4(2) . . ?
B1 B2 B7 107.7(2) . . ?
B6 B2 B7 60.11(19) . . ?
B3 B2 B7 58.85(18) . . ?
C14 B3 B7 105.7(2) . . ?
C14 B3 B8 106.9(2) . . ?
B7 B3 B8 60.25(18) . . ?
C14 B3 B4 59.81(15) . . ?
B7 B3 B4 107.5(2) . . ?
B8 B3 B4 59.87(17) . . ?
C14 B3 B2 57.67(16) . . ?
B7 B3 B2 60.93(18) . . ?
B8 B3 B2 109.1(2) . . ?
B4 B3 B2 107.2(2) . . ?
C15 B4 C14 59.89(15) . . ?
C15 B4 B8 106.7(2) . . ?
C14 B4 B8 106.1(2) . . ?
C15 B4 B9 58.85(15) . . ?
C14 B4 B9 107.0(2) . . ?
B8 B4 B9 60.69(17) . . ?
C15 B4 B3 107.0(2) . . ?
C14 B4 B3 58.73(15) . . ?
B8 B4 B3 59.90(17) . . ?
B9 B4 B3 108.6(2) . . ?
C15 B5 B6 106.7(2) . . ?
C15 B5 B1 59.84(16) . . ?
B6 B5 B1 60.03(18) . . ?
C15 B5 B9 59.34(16) . . ?
B6 B5 B9 108.2(2) . . ?
B1 B5 B9 108.5(2) . . ?
C15 B5 B10 106.0(2) . . ?
B6 B5 B10 60.35(18) . . ?
B1 B5 B10 108.2(2) . . ?
B9 B5 B10 59.55(17) . . ?
B5 B6 B1 60.01(18) . . ?
B5 B6 B2 108.2(2) . . ?
B1 B6 B2 60.02(18) . . ?
B5 B6 B7 107.6(2) . . ?
B1 B6 B7 108.2(2) . . ?
B2 B6 B7 60.64(18) . . ?
B5 B6 B10 60.47(18) . . ?
B1 B6 B10 108.3(2) . . ?
B2 B6 B10 108.0(2) . . ?
B7 B6 B10 58.98(19) . . ?
B3 B7 B10 108.4(2) . . ?
B3 B7 B8 60.07(18) . . ?
B10 B7 B8 60.42(18) . . ?
B3 B7 B6 107.7(2) . . ?
B10 B7 B6 60.55(19) . . ?
B8 B7 B6 108.6(2) . . ?
B3 B7 B2 60.23(18) . . ?
B10 B7 B2 108.2(2) . . ?
B8 B7 B2 108.4(2) . . ?
B6 B7 B2 59.24(18) . . ?
B4 B8 B3 60.23(16) . . ?
B4 B8 B7 107.3(2) . . ?
B3 B8 B7 59.69(18) . . ?
B4 B8 B10 107.0(2) . . ?
B3 B8 B10 107.4(2) . . ?
B7 B8 B10 59.55(19) . . ?
B4 B8 B9 59.67(16) . . ?
B3 B8 B9 108.0(2) . . ?
B7 B8 B9 107.4(2) . . ?
B10 B8 B9 59.69(17) . . ?
C15 B9 B4 59.64(15) . . ?
C15 B9 B10 105.8(2) . . ?
B4 B9 B10 107.2(2) . . ?
C15 B9 B5 57.92(16) . . ?
B4 B9 B5 106.9(2) . . ?
B10 B9 B5 60.62(18) . . ?
C15 B9 B8 106.5(2) . . ?
B4 B9 B8 59.65(16) . . ?
B10 B9 B8 59.93(18) . . ?
B5 B9 B8 108.2(2) . . ?
B7 B10 B9 108.3(2) . . ?
B7 B10 B8 60.03(18) . . ?
B9 B10 B8 60.38(18) . . ?
B7 B10 B6 60.47(19) . . ?
B9 B10 B6 107.5(2) . . ?
B8 B10 B6 108.2(2) . . ?
B7 B10 B5 107.7(2) . . ?
B9 B10 B5 59.83(17) . . ?
B8 B10 B5 108.0(2) . . ?
B6 B10 B5 59.18(18) . . ?
C60 C51 C52 119.2(2) . . ?
C51 C52 C53 121.2(2) . . ?
C54 C53 C52 119.3(2) . . ?
C54 C53 C64 119.7(2) . . ?
C52 C53 C64 120.8(2) . . ?
C53 C54 C61 119.4(2) . . ?
C56 C55 C62 119.1(3) . . ?
C57 C56 C55 120.4(3) . . ?
C56 C57 C58 121.1(3) . . ?
C57 C58 C63 119.3(3) . . ?
C63 C59 C60 100.7(2) . . ?
C63 C59 C72 110.7(2) . . ?
C60 C59 C72 109.8(2) . . ?
C63 C59 C73 112.6(2) . . ?
C60 C59 C73 112.2(2) . . ?
C72 C59 C73 110.5(2) . . ?
C51 C60 C61 120.0(2) . . ?
C51 C60 C59 128.9(2) . . ?
C61 C60 C59 111.1(2) . . ?
C54 C61 C60 120.8(2) . . ?
C54 C61 C62 130.4(2) . . ?
C60 C61 C62 108.8(2) . . ?
C55 C62 C63 120.9(3) . . ?
C55 C62 C61 131.5(2) . . ?
C63 C62 C61 107.6(2) . . ?
C58 C63 C62 119.3(3) . . ?
C58 C63 C59 129.0(3) . . ?
C62 C63 C59 111.7(2) . . ?
C53 C64 B19 120.4(2) . . ?
C53 C64 B14 119.1(2) . . ?
B19 C64 B14 112.9(2) . . ?
C53 C64 B18 120.9(2) . . ?
B19 C64 B18 62.44(18) . . ?
B14 C64 B18 62.27(17) . . ?
C53 C64 B11 118.0(2) . . ?
B19 C64 B11 62.81(17) . . ?
B14 C64 B11 110.9(2) . . ?
B18 C64 B11 113.4(2) . . ?
C53 C64 C65 119.52(19) . . ?
B19 C64 C65 110.22(18) . . ?
B14 C64 C65 60.12(15) . . ?
B18 C64 C65 110.27(19) . . ?
B11 C64 C65 59.74(15) . . ?
C66 C65 B12 121.5(2) . . ?
C66 C65 B13 122.8(2) . . ?
B12 C65 B13 62.16(17) . . ?
C66 C65 B11 117.7(2) . . ?
B12 C65 B11 62.21(16) . . ?
B13 C65 B11 112.3(2) . . ?
C66 C65 B14 119.7(2) . . ?
B12 C65 B14 112.1(2) . . ?
B13 C65 B14 61.74(17) . . ?
B11 C65 B14 110.2(2) . . ?
C66 C65 C64 119.55(19) . . ?
B12 C65 C64 109.09(19) . . ?
B13 C65 C64 108.5(2) . . ?
B11 C65 C64 59.78(15) . . ?
B14 C65 C64 59.26(15) . . ?
C67 C66 C71 117.1(3) . . ?
C67 C66 C65 120.8(2) . . ?
C71 C66 C65 121.9(2) . . ?
C66 C67 C68 121.6(3) . . ?
C69 C68 C67 120.6(3) . . ?
C70 C69 C68 118.5(3) . . ?
C69 C70 C71 121.6(3) . . ?
C66 C71 C70 120.5(3) . . ?
C65 B11 C64 60.49(15) . . ?
C65 B11 B12 58.42(15) . . ?
C64 B11 B12 106.7(2) . . ?
C65 B11 B15 106.2(2) . . ?
C64 B11 B15 104.9(2) . . ?
B12 B11 B15 60.69(18) . . ?
C65 B11 B19 107.2(2) . . ?
C64 B11 B19 58.29(16) . . ?
B12 B11 B19 108.2(2) . . ?
B15 B11 B19 59.22(18) . . ?
C65 B12 B13 59.08(16) . . ?
C65 B12 B11 59.36(15) . . ?
B13 B12 B11 107.5(2) . . ?
C65 B12 B15 106.2(2) . . ?
B13 B12 B15 107.5(2) . . ?
B11 B12 B15 59.77(18) . . ?
C65 B12 B16 106.2(2) . . ?
B13 B12 B16 60.36(19) . . ?
B11 B12 B16 106.9(2) . . ?
B15 B12 B16 59.05(19) . . ?
C65 B13 B12 58.76(16) . . ?
C65 B13 B14 59.57(16) . . ?
B12 B13 B14 107.6(2) . . ?
C65 B13 B17 106.7(2) . . ?
B12 B13 B17 108.5(2) . . ?
B14 B13 B17 59.76(18) . . ?
C65 B13 B16 106.2(2) . . ?
B12 B13 B16 60.75(19) . . ?
B14 B13 B16 107.0(2) . . ?
B17 B13 B16 59.55(19) . . ?
C64 B14 C65 60.62(15) . . ?
C64 B14 B13 107.1(2) . . ?
C65 B14 B13 58.69(16) . . ?
C64 B14 B17 105.8(2) . . ?
C65 B14 B17 106.8(2) . . ?
B13 B14 B17 60.66(18) . . ?
C64 B14 B18 58.93(16) . . ?
C65 B14 B18 108.0(2) . . ?
B13 B14 B18 108.6(2) . . ?
B17 B14 B18 59.58(18) . . ?
B19 B15 B16 107.9(2) . . ?
B19 B15 B11 60.81(17) . . ?
B16 B15 B11 108.0(2) . . ?
B19 B15 B20 59.77(19) . . ?
B16 B15 B20 59.8(2) . . ?
B11 B15 B20 108.4(2) . . ?
B19 B15 B12 108.6(2) . . ?
B16 B15 B12 60.65(19) . . ?
B11 B15 B12 59.54(17) . . ?
B20 B15 B12 108.6(2) . . ?
B15 B16 B20 60.5(2) . . ?
B15 B16 B17 108.1(2) . . ?
B20 B16 B17 60.4(2) . . ?
B15 B16 B13 107.3(2) . . ?
B20 B16 B13 108.5(2) . . ?
B17 B16 B13 60.02(18) . . ?
B15 B16 B12 60.30(19) . . ?
B20 B16 B12 108.9(2) . . ?
B17 B16 B12 107.4(2) . . ?
B13 B16 B12 58.88(18) . . ?
B18 B17 B14 60.33(18) . . ?
B18 B17 B16 107.8(2) . . ?
B14 B17 B16 107.6(2) . . ?
B18 B17 B13 108.4(2) . . ?
B14 B17 B13 59.59(18) . . ?
B16 B17 B13 60.44(19) . . ?
B18 B17 B20 59.88(18) . . ?
B14 B17 B20 107.8(2) . . ?
B16 B17 B20 59.70(19) . . ?
B13 B17 B20 108.3(2) . . ?
C64 B18 B17 106.1(2) . . ?
C64 B18 B20 105.9(2) . . ?
B17 B18 B20 60.79(19) . . ?
C64 B18 B14 58.80(16) . . ?
B17 B18 B14 60.09(18) . . ?
B20 B18 B14 108.3(2) . . ?
C64 B18 B19 58.71(16) . . ?
B17 B18 B19 108.1(2) . . ?
B20 B18 B19 59.79(18) . . ?
B14 B18 B19 107.1(2) . . ?
C64 B19 B15 105.9(2) . . ?
C64 B19 B20 106.1(2) . . ?
B15 B19 B20 60.7(2) . . ?
C64 B19 B18 58.85(16) . . ?
B15 B19 B18 108.1(2) . . ?
B20 B19 B18 59.89(19) . . ?
C64 B19 B11 58.90(15) . . ?
B15 B19 B11 59.97(18) . . ?
B20 B19 B11 108.5(2) . . ?
B18 B19 B11 107.4(2) . . ?
B19 B20 B18 60.32(18) . . ?
B19 B20 B16 107.5(3) . . ?
B18 B20 B16 107.5(2) . . ?
B19 B20 B15 59.51(19) . . ?
B18 B20 B15 107.4(2) . . ?
B16 B20 B15 59.7(2) . . ?
B19 B20 B17 107.4(2) . . ?
B18 B20 B17 59.33(18) . . ?
B16 B20 B17 59.89(19) . . ?
B15 B20 B17 107.1(2) . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4



