# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2204374'
loop_
_audit_author_name
_audit_author_address
' CBOME-AEM'
;FuZhou  University
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        CBOME-AEM
_chemical_formula_moiety         'C60 H66 B30 O6'
_chemical_formula_sum            'C60 H66 B30 O6'
_chemical_formula_weight         1207.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   29.4352(4)
_cell_length_b                   29.4352(4)
_cell_length_c                   19.3133(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14491.8(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    12809
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7140
_cell_measurement_theta_min      4.8830
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_preparation       AA
_exptl_crystal_recrystallization_method BB
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.698
_diffrn_reflns_theta_min         4.897
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2642
_reflns_number_total             3188
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+7.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.c Boron cage BH refined with riding coordinates:
 B12(H12), B13(H13), B10(H10), B11(H11), B14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O15 O 0.58592(5) 0.79467(5) 0.30832(6) 0.0456(3) Uani 1 1 d . . . . .
C9 C 0.66503(5) 0.70048(5) 0.42109(7) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.63426(5) 0.72858(5) 0.42401(7) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.62512(6) 0.74817(6) 0.36304(7) 0.0310(3) Uani 1 1 d . . . . .
H5 H 0.638217 0.743491 0.320286 0.037 Uiso 1 1 calc R U . . .
C6 C 0.59700(6) 0.77446(6) 0.36452(8) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.57819(6) 0.78211(6) 0.42760(8) 0.0351(4) Uani 1 1 d . . . . .
C3 C 0.61640(7) 0.73694(7) 0.48676(8) 0.0376(4) Uani 1 1 d . . . . .
H3 H 0.623153 0.724345 0.528568 0.045 Uiso 1 1 calc R U . . .
C8 C 0.52468(6) 0.83129(6) 0.42047(9) 0.0378(4) Uani 1 1 d . . . . .
C7 C 0.54887(6) 0.80879(6) 0.42697(9) 0.0380(4) Uani 1 1 d . . . . .
C2 C 0.58874(7) 0.76364(7) 0.48826(9) 0.0422(4) Uani 1 1 d . . . . .
H2 H 0.576837 0.769405 0.531317 0.051 Uiso 1 1 calc R U . . .
B12 B 0.71991(6) 0.71930(6) 0.47036(8) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.737000 0.753948 0.506006 0.035 Uiso 1 1 calc R U . . .
B13 B 0.72642(6) 0.67283(7) 0.34229(8) 0.0296(4) Uani 1 1 d . . . . .
H13 H 0.748112 0.676961 0.292912 0.036 Uiso 1 1 calc R U . . .
C16 C 0.60255(8) 0.78704(8) 0.24197(9) 0.0479(5) Uani 1 1 d . . . . .
H16A H 0.591558 0.803181 0.206230 0.072 Uiso 1 1 calc R U . . .
H16B H 0.586641 0.749389 0.232739 0.072 Uiso 1 1 calc R U . . .
H16C H 0.640847 0.803319 0.241424 0.072 Uiso 1 1 calc R U . . .
B10 B 0.66639(6) 0.67242(6) 0.34361(8) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.647260 0.676077 0.295456 0.033 Uiso 1 1 calc R U . . .
B11 B 0.72362(6) 0.72687(6) 0.37872(8) 0.0294(4) Uani 1 1 d . . . . .
H11 H 0.743116 0.766478 0.353627 0.035 Uiso 1 1 calc R U . . .
B14 B 0.75978(6) 0.70141(7) 0.42162(8) 0.0318(4) Uani 1 1 d . . . . .
H14 H 0.803631 0.724206 0.424925 0.038 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
O15 C6 1.3536(19) . ?
O15 C16 1.429(2) . ?
C9 C9 1.732(3) 10_565 ?
C9 C4 1.5025(18) . ?
C9 B12 1.711(2) . ?
C9 B10 1.719(2) . ?
C9 B10 1.726(2) 10_565 ?
C9 B11 1.705(2) . ?
C4 C5 1.395(2) . ?
C4 C3 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C1 1.402(2) . ?
C1 C7 1.428(2) . ?
C1 C2 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(2) . ?
C8 C8 1.371(3) 12_455 ?
C8 C7 1.197(2) . ?
C2 H2 0.9500 . ?
B12 H12 1.1200 . ?
B12 B13 1.781(2) 10_565 ?
B12 B10 1.772(2) 10_565 ?
B12 B11 1.780(2) . ?
B12 B14 1.777(2) . ?
B13 H13 1.1200 . ?
B13 B10 1.761(2) . ?
B13 B11 1.779(2) . ?
B13 B14 1.787(2) . ?
B13 B14 1.789(2) 10_565 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B10 H10 1.1200 . ?
B10 B11 1.779(2) . ?
B11 H11 1.1200 . ?
B11 B14 1.783(2) . ?
B14 B14 1.782(4) 10_565 ?
B14 H14 1.1200 . ?

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
C6 O15 C16 118.25(12) . . ?
C4 C9 C9 118.56(7) . 10_565 ?
C4 C9 B12 122.17(11) . . ?
C4 C9 B10 117.54(11) . . ?
C4 C9 B10 118.70(11) . 10_565 ?
C4 C9 B11 121.20(11) . . ?
B12 C9 C9 109.51(9) . 10_565 ?
B12 C9 B10 62.06(9) . 10_565 ?
B12 C9 B10 113.24(10) . . ?
B10 C9 C9 60.02(9) . 10_565 ?
B10 C9 C9 59.62(9) 10_565 10_565 ?
B10 C9 B10 110.87(10) . 10_565 ?
B11 C9 C9 110.21(9) . 10_565 ?
B11 C9 B12 62.82(9) . . ?
B11 C9 B10 113.17(10) . 10_565 ?
B11 C9 B10 62.61(9) . . ?
C5 C4 C9 119.33(12) . . ?
C3 C4 C9 121.01(13) . . ?
C3 C4 C5 119.62(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.34(13) . . ?
C6 C5 H5 119.8 . . ?
O15 C6 C5 124.78(14) . . ?
O15 C6 C1 115.15(13) . . ?
C5 C6 C1 120.06(14) . . ?
C6 C1 C7 118.46(15) . . ?
C2 C1 C6 119.08(14) . . ?
C2 C1 C7 122.46(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.96(15) . . ?
C2 C3 H3 120.0 . . ?
C7 C8 C8 178.80(12) . 12_455 ?
C8 C7 C1 174.47(18) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.89(14) . . ?
C3 C2 H2 119.6 . . ?
C9 B12 H12 123.9 . . ?
C9 B12 B13 105.87(11) . 10_565 ?
C9 B12 B10 59.39(8) . 10_565 ?
C9 B12 B11 58.43(8) . . ?
C9 B12 B14 105.42(11) . . ?
B13 B12 H12 121.9 10_565 . ?
B10 B12 H12 122.0 10_565 . ?
B10 B12 B13 59.44(9) 10_565 10_565 ?
B10 B12 B11 107.48(11) 10_565 . ?
B10 B12 B14 107.49(11) 10_565 . ?
B11 B12 H12 121.7 . . ?
B11 B12 B13 108.35(11) . 10_565 ?
B14 B12 H12 122.2 . . ?
B14 B12 B13 60.37(9) . 10_565 ?
B14 B12 B11 60.15(9) . . ?
B12 B13 H13 121.6 10_565 . ?
B12 B13 B14 59.71(9) 10_565 10_565 ?
B12 B13 B14 107.77(11) 10_565 . ?
B10 B13 B12 60.01(9) . 10_565 ?
B10 B13 H13 121.9 . . ?
B10 B13 B11 60.36(9) . . ?
B10 B13 B14 107.42(11) . 10_565 ?
B10 B13 B14 107.70(11) . . ?
B11 B13 B12 108.68(11) . 10_565 ?
B11 B13 H13 121.2 . . ?
B11 B13 B14 60.00(9) . . ?
B11 B13 B14 108.05(11) . 10_565 ?
B14 B13 H13 122.0 . . ?
B14 B13 H13 122.1 10_565 . ?
B14 B13 B14 59.77(11) . 10_565 ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 B10 C9 60.36(9) . 10_565 ?
C9 B10 B12 107.30(11) . 10_565 ?
C9 B10 B12 58.56(8) 10_565 10_565 ?
C9 B10 B13 106.09(11) 10_565 . ?
C9 B10 B13 105.88(11) . . ?
C9 B10 H10 122.9 . . ?
C9 B10 H10 122.8 10_565 . ?
C9 B10 B11 58.31(8) . . ?
C9 B10 B11 107.06(11) 10_565 . ?
B12 B10 H10 121.4 10_565 . ?
B12 B10 B11 109.07(11) 10_565 . ?
B13 B10 B12 60.55(9) . 10_565 ?
B13 B10 H10 122.6 . . ?
B13 B10 B11 60.30(9) . . ?
B11 B10 H10 121.7 . . ?
C9 B11 B12 58.74(8) . . ?
C9 B11 B13 105.72(11) . . ?
C9 B11 B10 59.08(8) . . ?
C9 B11 H11 123.8 . . ?
C9 B11 B14 105.42(11) . . ?
B12 B11 H11 121.9 . . ?
B12 B11 B14 59.84(9) . . ?
B13 B11 B12 107.97(11) . . ?
B13 B11 B10 59.34(9) . . ?
B13 B11 H11 122.1 . . ?
B13 B11 B14 60.23(9) . . ?
B10 B11 B12 107.14(11) . . ?
B10 B11 H11 122.3 . . ?
B10 B11 B14 107.08(11) . . ?
B14 B11 H11 122.4 . . ?
B12 B14 B13 59.92(9) . 10_565 ?
B12 B14 B13 107.75(11) . . ?
B12 B14 B11 60.02(9) . . ?
B12 B14 B14 108.17(10) . 10_565 ?
B12 B14 H14 121.8 . . ?
B13 B14 B13 107.84(12) . 10_565 ?
B13 B14 H14 121.9 . . ?
B13 B14 H14 121.8 10_565 . ?
B11 B14 B13 107.89(11) . 10_565 ?
B11 B14 B13 59.77(9) . . ?
B11 B14 H14 121.7 . . ?
B14 B14 B13 60.06(10) 10_565 10_565 ?
B14 B14 B13 60.17(10) 10_565 . ?
B14 B14 B11 108.18(10) 10_565 . ?
B14 B14 H14 121.5 10_565 . ?

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
O15 C6 C1 C7 1.3(2) . . . . ?
O15 C6 C1 C2 -178.61(15) . . . . ?
C9 C9 C4 C5 -92.91(17) 10_565 . . . ?
C9 C9 C4 C3 89.38(18) 10_565 . . . ?
C9 C9 B12 B13 1.20(14) 10_565 . . 10_565 ?
C9 C9 B12 B10 -37.32(11) 10_565 . . 10_565 ?
C9 C9 B12 B11 103.30(12) 10_565 . . . ?
C9 C9 B12 B14 64.15(14) 10_565 . . . ?
C9 C9 B10 B12 -36.31(8) 10_565 . . 10_565 ?
C9 C9 B10 B13 -99.77(10) 10_565 . . . ?
C9 C9 B10 B11 -138.42(9) 10_565 . . . ?
C9 C9 B11 B12 -102.18(12) 10_565 . . . ?
C9 C9 B11 B13 -0.40(14) 10_565 . . . ?
C9 C9 B11 B10 37.77(11) 10_565 . . . ?
C9 C9 B11 B14 -63.18(14) 10_565 . . . ?
C9 C4 C5 C6 -179.72(13) . . . . ?
C9 C4 C3 C2 179.05(14) . . . . ?
C9 B12 B11 B13 -97.83(12) . . . . ?
C9 B12 B11 B10 -35.28(10) . . . . ?
C9 B12 B11 B14 -135.44(12) . . . . ?
C9 B12 B14 B13 0.99(15) . . . . ?
C9 B12 B14 B13 -99.75(11) . . . 10_565 ?
C9 B12 B14 B11 38.33(10) . . . . ?
C9 B12 B14 B14 -62.61(15) . . . 10_565 ?
C9 B10 B11 C9 -37.11(9) 10_565 . . . ?
C9 B10 B11 B12 35.14(10) . . . . ?
C9 B10 B11 B12 -1.97(14) 10_565 . . . ?
C9 B10 B11 B13 99.13(11) 10_565 . . . ?
C9 B10 B11 B13 136.24(11) . . . . ?
C9 B10 B11 B14 98.06(11) . . . . ?
C9 B10 B11 B14 60.94(13) 10_565 . . . ?
C9 B11 B14 B12 -38.48(10) . . . . ?
C9 B11 B14 B13 99.56(12) . . . . ?
C9 B11 B14 B13 -1.07(15) . . . 10_565 ?
C9 B11 B14 B14 62.44(15) . . . 10_565 ?
C4 C9 B12 B13 146.50(12) . . . 10_565 ?
C4 C9 B12 B10 107.97(13) . . . 10_565 ?
C4 C9 B12 B11 -111.41(14) . . . . ?
C4 C9 B12 B14 -150.56(12) . . . . ?
C4 C9 B10 C9 -108.76(9) . . . 10_565 ?
C4 C9 B10 B12 -145.06(12) . . . 10_565 ?
C4 C9 B10 B13 151.48(12) . . . . ?
C4 C9 B10 B11 112.82(13) . . . . ?
C4 C9 B11 B12 112.88(14) . . . . ?
C4 C9 B11 B13 -145.34(12) . . . . ?
C4 C9 B11 B10 -107.16(13) . . . . ?
C4 C9 B11 B14 151.88(12) . . . . ?
C4 C5 C6 O15 -179.73(14) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C5 C4 C3 C2 1.3(2) . . . . ?
C5 C6 C1 C7 -179.26(14) . . . . ?
C5 C6 C1 C2 0.8(2) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C3 C4 C5 C6 -2.0(2) . . . . ?
C7 C1 C2 C3 178.64(16) . . . . ?
B12 C9 C4 C5 124.76(14) . . . . ?
B12 C9 C4 C3 -52.95(19) . . . . ?
B12 C9 B10 C9 99.89(11) . . . 10_565 ?
B12 C9 B10 B12 63.59(15) . . . 10_565 ?
B12 C9 B10 B13 0.13(15) . . . . ?
B12 C9 B10 B11 -38.53(11) . . . . ?
B12 C9 B11 B13 101.78(12) . . . . ?
B12 C9 B11 B10 139.96(11) . . . . ?
B12 C9 B11 B14 39.00(10) . . . . ?
B12 B13 B10 C9 38.15(10) 10_565 . . 10_565 ?
B12 B13 B10 C9 101.22(11) 10_565 . . . ?
B12 B13 B10 B11 138.94(11) 10_565 . . . ?
B12 B13 B11 C9 1.14(14) 10_565 . . . ?
B12 B13 B11 B12 62.76(13) 10_565 . . . ?
B12 B13 B11 B10 -36.91(10) 10_565 . . . ?
B12 B13 B11 B14 100.19(12) 10_565 . . . ?
B12 B13 B14 B12 -64.28(15) 10_565 . . . ?
B12 B13 B14 B13 -1.01(16) 10_565 . . 10_565 ?
B12 B13 B14 B11 -101.73(12) 10_565 . . . ?
B12 B13 B14 B14 36.90(8) 10_565 . . 10_565 ?
B12 B10 B11 C9 -99.00(12) 10_565 . . . ?
B12 B10 B11 B12 -63.86(12) 10_565 . . . ?
B12 B10 B11 B13 37.24(10) 10_565 . . . ?
B12 B10 B11 B14 -0.94(14) 10_565 . . . ?
B12 B11 B14 B13 37.41(11) . . . 10_565 ?
B12 B11 B14 B13 138.04(12) . . . . ?
B12 B11 B14 B14 100.92(13) . . . 10_565 ?
B13 B12 B11 C9 97.72(12) 10_565 . . . ?
B13 B12 B11 B13 -0.12(13) 10_565 . . . ?
B13 B12 B11 B10 62.43(13) 10_565 . . . ?
B13 B12 B11 B14 -37.72(11) 10_565 . . . ?
B13 B12 B14 B13 100.74(12) 10_565 . . . ?
B13 B12 B14 B11 138.08(12) 10_565 . . . ?
B13 B12 B14 B14 37.14(12) 10_565 . . 10_565 ?
B13 B10 B11 C9 -136.24(11) . . . . ?
B13 B10 B11 B12 -101.10(12) . . . . ?
B13 B10 B11 B14 -38.18(10) . . . . ?
B13 B11 B14 B12 -138.04(12) . . . . ?
B13 B11 B14 B13 -100.63(12) . . . 10_565 ?
B13 B11 B14 B14 -37.12(12) . . . 10_565 ?
C16 O15 C6 C5 2.4(2) . . . . ?
C16 O15 C6 C1 -178.21(15) . . . . ?
B10 C9 C4 C5 -161.90(12) 10_565 . . . ?
B10 C9 C4 C5 -23.88(18) . . . . ?
B10 C9 C4 C3 158.41(14) . . . . ?
B10 C9 C4 C3 20.38(19) 10_565 . . . ?
B10 C9 B12 B13 38.53(10) 10_565 . . 10_565 ?
B10 C9 B12 B13 -63.65(13) . . . 10_565 ?
B10 C9 B12 B10 -102.18(11) . . . 10_565 ?
B10 C9 B12 B11 140.62(11) 10_565 . . . ?
B10 C9 B12 B11 38.44(11) . . . . ?
B10 C9 B12 B14 101.47(12) 10_565 . . . ?
B10 C9 B12 B14 -0.70(15) . . . . ?
B10 C9 B10 C9 32.36(13) 10_565 . . 10_565 ?
B10 C9 B10 B12 -3.95(15) 10_565 . . 10_565 ?
B10 C9 B10 B13 -67.41(12) 10_565 . . . ?
B10 C9 B10 B11 -106.06(11) 10_565 . . . ?
B10 C9 B11 B12 -37.56(11) 10_565 . . . ?
B10 C9 B11 B12 -139.96(11) . . . . ?
B10 C9 B11 B13 64.22(13) 10_565 . . . ?
B10 C9 B11 B13 -38.17(10) . . . . ?
B10 C9 B11 B10 102.39(11) 10_565 . . . ?
B10 C9 B11 B14 -100.95(12) . . . . ?
B10 C9 B11 B14 1.44(15) 10_565 . . . ?
B10 B12 B11 C9 34.92(10) 10_565 . . . ?
B10 B12 B11 B13 -62.91(13) 10_565 . . . ?
B10 B12 B11 B10 -0.36(13) 10_565 . . . ?
B10 B12 B11 B14 -100.51(12) 10_565 . . . ?
B10 B12 B14 B13 -37.58(10) 10_565 . . 10_565 ?
B10 B12 B14 B13 63.16(14) 10_565 . . . ?
B10 B12 B14 B11 100.50(12) 10_565 . . . ?
B10 B12 B14 B14 -0.44(16) 10_565 . . 10_565 ?
B10 B13 B11 C9 38.05(10) . . . . ?
B10 B13 B11 B12 99.67(11) . . . . ?
B10 B13 B11 B14 137.10(12) . . . . ?
B10 B13 B14 B12 -0.94(15) . . . . ?
B10 B13 B14 B13 62.33(13) . . . 10_565 ?
B10 B13 B14 B11 -38.39(11) . . . . ?
B10 B13 B14 B14 100.24(11) . . . 10_565 ?
B10 B11 B14 B12 -100.26(11) . . . . ?
B10 B11 B14 B13 -62.85(14) . . . 10_565 ?
B10 B11 B14 B13 37.78(10) . . . . ?
B10 B11 B14 B14 0.66(16) . . . 10_565 ?
B11 C9 C4 C5 49.23(18) . . . . ?
B11 C9 C4 C3 -128.49(15) . . . . ?
B11 C9 B12 B13 -102.10(12) . . . 10_565 ?
B11 C9 B12 B10 -140.62(11) . . . 10_565 ?
B11 C9 B12 B14 -39.15(11) . . . . ?
B11 C9 B10 C9 138.42(9) . . . 10_565 ?
B11 C9 B10 B12 102.12(12) . . . 10_565 ?
B11 C9 B10 B13 38.65(11) . . . . ?
B11 B12 B14 B13 -138.08(12) . . . 10_565 ?
B11 B12 B14 B13 -37.34(11) . . . . ?
B11 B12 B14 B14 -100.94(13) . . . 10_565 ?
B11 B13 B10 C9 -37.72(10) . . . . ?
B11 B13 B10 C9 -100.78(11) . . . 10_565 ?
B11 B13 B10 B12 -138.94(11) . . . 10_565 ?
B11 B13 B14 B12 37.45(11) . . . . ?
B11 B13 B14 B13 100.72(11) . . . 10_565 ?
B11 B13 B14 B14 138.63(10) . . . 10_565 ?
B14 B12 B11 C9 135.44(12) . . . . ?
B14 B12 B11 B13 37.60(11) . . . . ?
B14 B12 B11 B10 100.15(12) . . . . ?
B14 B13 B10 C9 -62.55(14) . . . 10_565 ?
B14 B13 B10 C9 0.47(15) 10_565 . . 10_565 ?
B14 B13 B10 C9 63.53(14) 10_565 . . . ?
B14 B13 B10 C9 0.51(15) . . . . ?
B14 B13 B10 B12 -100.71(12) . . . 10_565 ?
B14 B13 B10 B12 -37.69(11) 10_565 . . 10_565 ?
B14 B13 B10 B11 38.23(11) . . . . ?
B14 B13 B10 B11 101.25(12) 10_565 . . . ?
B14 B13 B11 C9 -62.13(13) 10_565 . . . ?
B14 B13 B11 C9 -99.04(11) . . . . ?
B14 B13 B11 B12 -37.43(10) . . . . ?
B14 B13 B11 B12 -0.52(14) 10_565 . . . ?
B14 B13 B11 B10 -137.10(12) . . . . ?
B14 B13 B11 B10 -100.18(12) 10_565 . . . ?
B14 B13 B11 B14 36.91(10) 10_565 . . . ?
B14 B13 B14 B12 -101.18(12) 10_565 . . . ?
B14 B13 B14 B13 -37.91(13) 10_565 . . 10_565 ?
B14 B13 B14 B11 -138.63(10) 10_565 . . . ?

_olex2_exptl_crystal_mounting_method CC
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_qq_0m
_database_code_depnum_ccdc_archive 'CCDC 2212259'
loop_
_audit_author_name
_audit_author_address
'qu qi'
;Fuzhou University
China
;
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.017(C54 H54 B30)'
_chemical_formula_sum            'C0.89 H0.89 B0.50'
_chemical_formula_weight         16.98
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   21.9777(18)
_cell_length_b                   21.9777(18)
_cell_length_c                   9.8702(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4128.8(9)
_cell_formula_units_Z            121
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.102
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1508
_reflns_number_total             2587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1510P)²+0.4661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00C(H00C), C00E(H00E)
2.b Boron cage BH refined with riding coordinates:
 B00F(H00F), B00G(H00G), B00H(H00H), B00I(H00I), B00J(H00J), B00K(H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C001 C 1.03836(18) 0.34454(19) 0.750000 0.0343(9) Uani 1 2 d S T P . .
C002 C 0.41512(19) -0.09846(19) 0.750000 0.0364(9) Uani 1 2 d S T P . .
C003 C 1.11540(18) 0.39574(18) 0.750000 0.0348(9) Uani 1 2 d S T P . .
C004 C 0.33702(18) -0.14863(18) 0.750000 0.0367(9) Uani 1 2 d S T P . .
C005 C 1.00291(14) 0.31833(15) 0.6292(3) 0.0434(8) Uani 1 1 d . . . . .
H005 H 1.026261 0.335892 0.547499 0.052 Uiso 1 1 calc R U . . .
C006 C 0.89789(19) 0.2389(2) 0.750000 0.0491(11) Uani 1 2 d S T P . .
C007 C 0.5603(2) -0.0109(2) 0.750000 0.0462(11) Uani 1 2 d S T P . .
C008 C 0.93336(15) 0.26649(16) 0.6289(3) 0.0507(8) Uani 1 1 d . . . . .
H008 H 0.909905 0.249762 0.546990 0.061 Uiso 1 1 calc R U . . .
C009 C 0.8246(2) 0.1820(3) 0.750000 0.0603(13) Uani 1 2 d S T P . .
C00A C 0.7648(2) 0.1351(3) 0.750000 0.0580(13) Uani 1 2 d S T P . .
C00B C 0.6352(2) 0.0379(2) 0.750000 0.0525(12) Uani 1 2 d S T P . .
C00C C 0.45208(16) -0.08131(17) 0.6322(3) 0.0547(9) Uani 1 1 d . . . . .
H00C H 0.428508 -0.099139 0.550753 0.066 Uiso 1 1 calc R U . . .
C00D C 0.6961(2) 0.0826(2) 0.750000 0.0582(13) Uani 1 2 d S T P . .
C00E C 0.52527(15) -0.03711(17) 0.6316(3) 0.0562(9) Uani 1 1 d . . . . .
H00E H 0.549823 -0.025767 0.550182 0.067 Uiso 1 1 calc R U . . .
B00F B 0.29041(16) -0.15415(16) 0.6048(4) 0.0409(8) Uani 1 1 d . . . . .
H00F H 0.315103 -0.124682 0.511575 0.049 Uiso 1 1 calc R U . . .
B00G B 0.30129(17) -0.22523(17) 0.6601(4) 0.0525(10) Uani 1 1 d . . . . .
H00G H 0.332336 -0.242773 0.601690 0.063 Uiso 1 1 calc R U . . .
B00H B 1.17008(16) 0.37666(17) 0.8397(4) 0.0502(10) Uani 1 1 d . . . . .
H00H H 1.151921 0.328020 0.898340 0.060 Uiso 1 1 calc R U . . .
B00I B 0.21830(18) -0.24067(19) 0.6040(5) 0.0650(13) Uani 1 1 d . . . . .
H00I H 0.195117 -0.268824 0.508835 0.078 Uiso 1 1 calc R U . . .
B00J B 0.2245(3) -0.2843(3) 0.750000 0.0711(19) Uani 1 2 d S T P . .
H00J H 0.204681 -0.341225 0.750001 0.085 Uiso 1 2 calc R U P . .
B00K B 1.2504(2) 0.4164(3) 0.750000 0.0704(19) Uani 1 2 d S T P . .
H00K H 1.284917 0.393528 0.750000 0.084 Uiso 1 2 calc R U P . .


_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
C001 C003 1.493(5) . ?
C001 C005 1.383(3) 10_557 ?
C001 C005 1.383(3) . ?
C002 C004 1.506(5) . ?
C002 C00C 1.359(4) . ?
C002 C00C 1.359(4) 10_557 ?
C003 C004 1.731(5) 2_655 ?
C003 B00F 1.736(4) 2_655 ?
C003 B00F 1.736(4) 11_657 ?
C003 B00H 1.705(4) . ?
C003 B00H 1.705(4) 10_557 ?
C004 B00F 1.730(4) . ?
C004 B00F 1.730(4) 10_557 ?
C004 B00G 1.708(4) . ?
C004 B00G 1.707(4) 10_557 ?
C005 H005 0.9300 . ?
C005 C008 1.376(4) . ?
C006 C008 1.390(3) 10_557 ?
C006 C008 1.390(3) . ?
C006 C009 1.465(6) . ?
C007 C00B 1.447(5) . ?
C007 C00E 1.359(4) . ?
C007 C00E 1.359(4) 10_557 ?
C008 H008 0.9300 . ?
C009 C00A 1.197(6) . ?
C00A C00D 1.368(6) . ?
C00B C00D 1.201(5) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.403(4) . ?
C00E H00E 0.9300 . ?
B00F H00F 1.1000 . ?
B00F B00G 1.780(5) . ?
B00F B00H 1.781(5) 12_667 ?
B00F B00I 1.765(5) . ?
B00G B00G 1.775(8) 10_557 ?
B00G H00G 1.1000 . ?
B00G B00I 1.769(5) . ?
B00G B00J 1.769(6) . ?
B00H B00H 1.771(8) 10_557 ?
B00H H00H 1.1000 . ?
B00H B00I 1.784(5) 11_657 ?
B00H B00K 1.766(5) . ?
B00I H00I 1.1000 . ?
B00I B00J 1.773(6) . ?
B00I B00K 1.788(6) 3_665 ?
B00J H00J 1.1000 . ?
B00J B00K 1.780(7) 3_665 ?
B00K H00K 1.1000 . ?

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
C005 C001 C003 120.31(17) 10_557 . ?
C005 C001 C003 120.31(17) . . ?
C005 C001 C005 119.2(3) . 10_557 ?
C00C C002 C004 120.48(19) 10_557 . ?
C00C C002 C004 120.48(19) . . ?
C00C C002 C00C 117.6(4) . 10_557 ?
C001 C003 C004 122.2(3) . 2_655 ?
C001 C003 B00F 119.13(17) . 2_655 ?
C001 C003 B00F 119.13(17) . 11_657 ?
C001 C003 B00H 119.2(2) . 10_557 ?
C001 C003 B00H 119.2(2) . . ?
C004 C003 B00F 59.86(15) 2_655 2_655 ?
C004 C003 B00F 59.86(15) 2_655 11_657 ?
B00F C003 B00F 111.2(3) 11_657 2_655 ?
B00H C003 C004 109.5(2) . 2_655 ?
B00H C003 C004 109.5(2) 10_557 2_655 ?
B00H C003 B00F 62.30(17) 10_557 2_655 ?
B00H C003 B00F 62.30(17) . 11_657 ?
B00H C003 B00F 113.1(2) 10_557 11_657 ?
B00H C003 B00F 113.1(2) . 2_655 ?
B00H C003 B00H 62.6(3) 10_557 . ?
C002 C004 C003 119.2(3) . 3_665 ?
C002 C004 B00F 117.99(17) . . ?
C002 C004 B00F 117.99(17) . 10_557 ?
C002 C004 B00G 121.0(2) . 10_557 ?
C002 C004 B00G 121.0(2) . . ?
B00F C004 C003 60.24(15) 10_557 3_665 ?
B00F C004 C003 60.24(15) . 3_665 ?
B00F C004 B00F 111.8(3) 10_557 . ?
B00G C004 C003 110.0(2) 10_557 3_665 ?
B00G C004 C003 110.0(2) . 3_665 ?
B00G C004 B00F 62.37(17) 10_557 10_557 ?
B00G C004 B00F 113.4(3) . 10_557 ?
B00G C004 B00F 62.37(17) . . ?
B00G C004 B00F 113.4(3) 10_557 . ?
B00G C004 B00G 62.6(3) 10_557 . ?
C001 C005 H005 119.7 . . ?
C008 C005 C001 120.6(3) . . ?
C008 C005 H005 119.7 . . ?
C008 C006 C008 118.7(4) 10_557 . ?
C008 C006 C009 120.67(18) 10_557 . ?
C008 C006 C009 120.67(18) . . ?
C00E C007 C00B 120.49(19) 10_557 . ?
C00E C007 C00B 120.49(19) . . ?
C00E C007 C00E 118.6(4) 10_557 . ?
C005 C008 C006 120.5(3) . . ?
C005 C008 H008 119.7 . . ?
C006 C008 H008 119.7 . . ?
C00A C009 C006 179.4(5) . . ?
C009 C00A C00D 178.7(6) . . ?
C00D C00B C007 174.8(5) . . ?
C002 C00C H00C 119.5 . . ?
C002 C00C C00E 121.0(3) . . ?
C00E C00C H00C 119.5 . . ?
C00B C00D C00A 178.2(6) . . ?
C007 C00E C00C 120.0(3) . . ?
C007 C00E H00E 120.0 . . ?
C00C C00E H00E 120.0 . . ?
C003 B00F H00F 123.2 3_665 . ?
C003 B00F B00G 106.5(2) 3_665 . ?
C003 B00F B00H 57.99(19) 3_665 12_667 ?
C003 B00F B00I 105.4(3) 3_665 . ?
C004 B00F C003 59.90(18) . 3_665 ?
C004 B00F H00F 123.5 . . ?
C004 B00F B00G 58.20(19) . . ?
C004 B00F B00H 106.1(3) . 12_667 ?
C004 B00F B00I 105.1(3) . . ?
B00G B00F H00F 122.0 . . ?
B00G B00F B00H 108.2(2) . 12_667 ?
B00H B00F H00F 122.0 12_667 . ?
B00I B00F H00F 122.9 . . ?
B00I B00F B00G 59.87(19) . . ?
B00I B00F B00H 60.40(18) . 12_667 ?
C004 B00G B00F 59.43(17) . . ?
C004 B00G B00G 58.69(15) . 10_557 ?
C004 B00G H00G 123.9 . . ?
C004 B00G B00I 105.9(2) . . ?
C004 B00G B00J 105.2(3) . . ?
B00F B00G H00G 121.7 . . ?
B00G B00G B00F 107.84(17) 10_557 . ?
B00G B00G H00G 121.6 10_557 . ?
B00I B00G B00F 59.64(19) . . ?
B00I B00G B00G 108.2(2) . 10_557 ?
B00I B00G H00G 122.0 . . ?
B00I B00G B00J 60.2(2) . . ?
B00J B00G B00F 107.5(3) . . ?
B00J B00G B00G 59.90(15) . 10_557 ?
B00J B00G H00G 122.5 . . ?
C003 B00H B00F 59.70(16) . 11_657 ?
C003 B00H B00H 58.71(15) . 10_557 ?
C003 B00H H00H 123.7 . . ?
C003 B00H B00I 105.9(2) . 11_657 ?
C003 B00H B00K 105.7(3) . . ?
B00F B00H H00H 121.7 11_657 . ?
B00F B00H B00I 59.35(19) 11_657 11_657 ?
B00H B00H B00F 107.89(17) 10_557 11_657 ?
B00H B00H H00H 121.7 10_557 . ?
B00H B00H B00I 108.1(2) 10_557 11_657 ?
B00I B00H H00H 122.1 11_657 . ?
B00K B00H B00F 107.8(3) . 11_657 ?
B00K B00H B00H 59.90(14) . 10_557 ?
B00K B00H H00H 122.1 . . ?
B00K B00H B00I 60.5(2) . 11_657 ?
B00F B00I B00G 60.50(18) . . ?
B00F B00I B00H 60.24(18) . 12_667 ?
B00F B00I H00I 121.6 . . ?
B00F B00I B00J 108.0(3) . . ?
B00F B00I B00K 107.6(3) . 3_665 ?
B00G B00I B00H 108.6(2) . 12_667 ?
B00G B00I H00I 121.2 . . ?
B00G B00I B00J 59.9(2) . . ?
B00G B00I B00K 108.1(3) . 3_665 ?
B00H B00I H00I 121.8 12_667 . ?
B00H B00I B00K 59.3(2) 12_667 3_665 ?
B00J B00I B00H 107.5(3) . 12_667 ?
B00J B00I H00I 121.9 . . ?
B00J B00I B00K 60.0(3) . 3_665 ?
B00K B00I H00I 122.1 3_665 . ?
B00G B00J B00G 60.2(3) . 10_557 ?
B00G B00J B00I 108.3(3) 10_557 . ?
B00G B00J B00I 59.91(19) . . ?
B00G B00J B00I 108.3(3) . 10_557 ?
B00G B00J B00I 59.91(19) 10_557 10_557 ?
B00G B00J H00J 121.6 10_557 . ?
B00G B00J H00J 121.6 . . ?
B00G B00J B00K 108.4(3) 10_557 3_665 ?
B00G B00J B00K 108.4(3) . 3_665 ?
B00I B00J B00I 108.7(4) . 10_557 ?
B00I B00J H00J 121.4 10_557 . ?
B00I B00J H00J 121.4 . . ?
B00I B00J B00K 60.4(2) 10_557 3_665 ?
B00I B00J B00K 60.4(2) . 3_665 ?
B00K B00J H00J 121.3 3_665 . ?
B00H B00K B00H 60.2(3) 10_557 . ?
B00H B00K B00I 60.2(2) 10_557 2_655 ?
B00H B00K B00I 108.2(3) . 2_655 ?
B00H B00K B00I 108.2(3) 10_557 11_657 ?
B00H B00K B00I 60.2(2) . 11_657 ?
B00H B00K B00J 108.0(3) 10_557 2_655 ?
B00H B00K B00J 108.0(3) . 2_655 ?
B00H B00K H00K 121.4 10_557 . ?
B00H B00K H00K 121.4 . . ?
B00I B00K B00I 107.4(4) 11_657 2_655 ?
B00I B00K H00K 121.9 2_655 . ?
B00I B00K H00K 121.9 11_657 . ?
B00J B00K B00I 59.6(2) 2_655 2_655 ?
B00J B00K B00I 59.6(2) 2_655 11_657 ?
B00J B00K H00K 122.0 2_655 . ?

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
C001 C003 B00H B00F -109.7(2) . . . 11_657 ?
C001 C003 B00H B00H 109.9(2) . . . 10_557 ?
C001 C003 B00H B00I -148.3(3) . . . 11_657 ?
C001 C003 B00H B00K 148.5(2) . . . . ?
C001 C005 C008 C006 -0.9(5) . . . . ?
C002 C004 B00F C003 -109.5(3) . . . 3_665 ?
C002 C004 B00F B00G 112.4(3) . . . . ?
C002 C004 B00F B00H -145.8(3) . . . 12_667 ?
C002 C004 B00F B00I 151.2(3) . . . . ?
C002 C004 B00G B00F -107.7(2) . . . . ?
C002 C004 B00G B00G 111.5(2) . . . 10_557 ?
C002 C004 B00G B00I -146.5(3) . . . . ?
C002 C004 B00G B00J 150.8(2) . . . . ?
C002 C00C C00E C007 0.1(6) . . . . ?
C003 C001 C005 C008 174.1(3) . . . . ?
C003 C004 B00F B00G -138.2(2) 3_665 . . . ?
C003 C004 B00F B00H -36.4(2) 3_665 . . 12_667 ?
C003 C004 B00F B00I -99.3(2) 3_665 . . . ?
C003 C004 B00G B00F 38.05(19) 3_665 . . . ?
C003 C004 B00G B00G -102.82(18) 3_665 . . 10_557 ?
C003 C004 B00G B00I -0.8(3) 3_665 . . . ?
C003 C004 B00G B00J -63.5(3) 3_665 . . . ?
C003 B00F B00G C004 -37.0(2) 3_665 . . . ?
C003 B00F B00G B00G -2.5(2) 3_665 . . 10_557 ?
C003 B00F B00G B00I 98.6(3) 3_665 . . . ?
C003 B00F B00G B00J 60.7(3) 3_665 . . . ?
C003 B00F B00I B00G -100.4(3) 3_665 . . . ?
C003 B00F B00I B00H 37.9(2) 3_665 . . 12_667 ?
C003 B00F B00I B00J -62.4(3) 3_665 . . . ?
C003 B00F B00I B00K 0.9(3) 3_665 . . 3_665 ?
C003 B00H B00K B00H -38.1(3) . . . 10_557 ?
C003 B00H B00K B00I -0.3(3) . . . 2_655 ?
C003 B00H B00K B00I 99.7(2) . . . 11_657 ?
C003 B00H B00K B00J 62.7(3) . . . 2_655 ?
C004 C002 C00C C00E -177.1(3) . . . . ?
C004 C003 B00H B00F 38.05(19) 2_655 . . 11_657 ?
C004 C003 B00H B00H -102.43(17) 2_655 . . 10_557 ?
C004 C003 B00H B00I -0.6(3) 2_655 . . 11_657 ?
C004 C003 B00H B00K -63.7(3) 2_655 . . . ?
C004 B00F B00G B00G 34.50(16) . . . 10_557 ?
C004 B00F B00G B00I 135.6(3) . . . . ?
C004 B00F B00G B00J 97.7(3) . . . . ?
C004 B00F B00I B00G -38.0(2) . . . . ?
C004 B00F B00I B00H 100.2(3) . . . 12_667 ?
C004 B00F B00I B00J -0.1(3) . . . . ?
C004 B00F B00I B00K 63.2(3) . . . 3_665 ?
C004 B00G B00I B00F 38.8(2) . . . . ?
C004 B00G B00I B00H 1.2(4) . . . 12_667 ?
C004 B00G B00I B00J -98.7(3) . . . . ?
C004 B00G B00I B00K -61.6(3) . . . 3_665 ?
C004 B00G B00J B00G -38.7(3) . . . 10_557 ?
C004 B00G B00J B00I 99.8(2) . . . . ?
C004 B00G B00J B00I -1.6(3) . . . 10_557 ?
C004 B00G B00J B00K 62.4(3) . . . 3_665 ?
C005 C001 C003 C004 -92.7(3) 10_557 . . 2_655 ?
C005 C001 C003 C004 92.7(3) . . . 2_655 ?
C005 C001 C003 B00F -21.9(5) 10_557 . . 11_657 ?
C005 C001 C003 B00F 163.6(3) . . . 11_657 ?
C005 C001 C003 B00F -163.6(3) 10_557 . . 2_655 ?
C005 C001 C003 B00F 21.9(5) . . . 2_655 ?
C005 C001 C003 B00H -123.8(3) . . . . ?
C005 C001 C003 B00H 123.8(3) 10_557 . . 10_557 ?
C005 C001 C003 B00H 50.7(4) 10_557 . . . ?
C005 C001 C003 B00H -50.7(4) . . . 10_557 ?
C005 C001 C005 C008 -0.4(5) 10_557 . . . ?
C008 C006 C008 C005 2.2(6) 10_557 . . . ?
C009 C006 C008 C005 -177.8(4) . . . . ?
C00B C007 C00E C00C -176.5(4) . . . . ?
C00C C002 C004 C003 -97.0(3) . . . 3_665 ?
C00C C002 C004 C003 97.0(3) 10_557 . . 3_665 ?
C00C C002 C004 B00F -27.3(5) . . . . ?
C00C C002 C004 B00F 166.7(3) 10_557 . . . ?
C00C C002 C004 B00F 27.3(5) 10_557 . . 10_557 ?
C00C C002 C004 B00F -166.7(3) . . . 10_557 ?
C00C C002 C004 B00G -45.7(4) 10_557 . . 10_557 ?
C00C C002 C004 B00G 45.7(4) . . . . ?
C00C C002 C004 B00G -120.3(3) 10_557 . . . ?
C00C C002 C004 B00G 120.3(3) . . . 10_557 ?
C00C C002 C00C C00E -10.8(6) 10_557 . . . ?
C00E C007 C00E C00C 10.7(7) 10_557 . . . ?
B00F C003 B00H B00F 102.7(3) 2_655 . . 11_657 ?
B00F C003 B00H B00H -37.77(15) 2_655 . . 10_557 ?
B00F C003 B00H B00H -140.48(19) 11_657 . . 10_557 ?
B00F C003 B00H B00I -38.6(3) 11_657 . . 11_657 ?
B00F C003 B00H B00I 64.1(3) 2_655 . . 11_657 ?
B00F C003 B00H B00K 0.9(3) 2_655 . . . ?
B00F C003 B00H B00K -101.8(3) 11_657 . . . ?
B00F C004 B00F C003 32.3(3) 10_557 . . 3_665 ?
B00F C004 B00F B00G -105.8(3) 10_557 . . . ?
B00F C004 B00F B00H -4.1(4) 10_557 . . 12_667 ?
B00F C004 B00F B00I -67.0(3) 10_557 . . . ?
B00F C004 B00G B00F 103.3(3) 10_557 . . . ?
B00F C004 B00G B00G -37.52(15) 10_557 . . 10_557 ?
B00F C004 B00G B00G -140.87(19) . . . 10_557 ?
B00F C004 B00G B00I -38.9(3) . . . . ?
B00F C004 B00G B00I 64.5(3) 10_557 . . . ?
B00F C004 B00G B00J -101.6(3) . . . . ?
B00F C004 B00G B00J 1.8(3) 10_557 . . . ?
B00F B00G B00I B00H -37.6(3) . . . 12_667 ?
B00F B00G B00I B00J -137.5(3) . . . . ?
B00F B00G B00I B00K -100.4(3) . . . 3_665 ?
B00F B00G B00J B00G -100.9(2) . . . 10_557 ?
B00F B00G B00J B00I -63.8(3) . . . 10_557 ?
B00F B00G B00J B00I 37.7(2) . . . . ?
B00F B00G B00J B00K 0.3(3) . . . 3_665 ?
B00F B00H B00K B00H -100.7(2) 11_657 . . 10_557 ?
B00F B00H B00K B00I 37.1(2) 11_657 . . 11_657 ?
B00F B00H B00K B00I -62.9(3) 11_657 . . 2_655 ?
B00F B00H B00K B00J 0.1(3) 11_657 . . 2_655 ?
B00F B00I B00J B00G -1.0(4) . . . 10_557 ?
B00F B00I B00J B00G -38.2(2) . . . . ?
B00F B00I B00J B00I 62.6(4) . . . 10_557 ?
B00F B00I B00J B00K 100.3(3) . . . 3_665 ?
B00G C004 B00F C003 100.5(3) 10_557 . . 3_665 ?
B00G C004 B00F C003 138.2(2) . . . 3_665 ?
B00G C004 B00F B00G -37.6(2) 10_557 . . . ?
B00G C004 B00F B00H 64.2(3) 10_557 . . 12_667 ?
B00G C004 B00F B00H 101.8(2) . . . 12_667 ?
B00G C004 B00F B00I 1.2(3) 10_557 . . . ?
B00G C004 B00F B00I 38.8(2) . . . . ?
B00G C004 B00G B00F 140.87(19) 10_557 . . . ?
B00G C004 B00G B00I 102.0(3) 10_557 . . . ?
B00G C004 B00G B00J 39.3(3) 10_557 . . . ?
B00G B00F B00I B00H 138.2(3) . . . 12_667 ?
B00G B00F B00I B00J 37.9(3) . . . . ?
B00G B00F B00I B00K 101.2(3) . . . 3_665 ?
B00G B00G B00I B00F 100.42(18) 10_557 . . . ?
B00G B00G B00I B00H 62.8(3) 10_557 . . 12_667 ?
B00G B00G B00I B00J -37.08(19) 10_557 . . . ?
B00G B00G B00I B00K 0.0(3) 10_557 . . 3_665 ?
B00G B00G B00J B00I 138.6(2) 10_557 . . . ?
B00G B00G B00J B00I 37.09(18) 10_557 . . 10_557 ?
B00G B00G B00J B00K 101.1(2) 10_557 . . 3_665 ?
B00G B00I B00J B00G 37.2(3) . . . 10_557 ?
B00G B00I B00J B00I 100.7(3) . . . 10_557 ?
B00G B00I B00J B00K 138.5(3) . . . 3_665 ?
B00H C003 B00H B00F 140.48(19) 10_557 . . 11_657 ?
B00H C003 B00H B00I 101.8(3) 10_557 . . 11_657 ?
B00H C003 B00H B00K 38.7(3) 10_557 . . . ?
B00H B00F B00G C004 -98.0(3) 12_667 . . . ?
B00H B00F B00G B00G -63.5(2) 12_667 . . 10_557 ?
B00H B00F B00G B00I 37.6(3) 12_667 . . . ?
B00H B00F B00G B00J -0.3(3) 12_667 . . . ?
B00H B00F B00I B00G -138.2(3) 12_667 . . . ?
B00H B00F B00I B00J -100.3(3) 12_667 . . . ?
B00H B00F B00I B00K -37.0(3) 12_667 . . 3_665 ?
B00H B00H B00K B00I 137.8(2) 10_557 . . 11_657 ?
B00H B00H B00K B00I 37.81(18) 10_557 . . 2_655 ?
B00H B00H B00K B00J 100.9(2) 10_557 . . 2_655 ?
B00H B00I B00J B00G -101.8(3) 12_667 . . . ?
B00H B00I B00J B00G -64.6(3) 12_667 . . 10_557 ?
B00H B00I B00J B00I -1.0(4) 12_667 . . 10_557 ?
B00H B00I B00J B00K 36.7(3) 12_667 . . 3_665 ?
B00I B00F B00G C004 -135.6(3) . . . . ?
B00I B00F B00G B00G -101.1(2) . . . 10_557 ?
B00I B00F B00G B00J -37.9(2) . . . . ?
B00I B00G B00J B00G -138.6(2) . . . 10_557 ?
B00I B00G B00J B00I -101.5(4) . . . 10_557 ?
B00I B00G B00J B00K -37.4(2) . . . 3_665 ?
B00I B00H B00K B00H -137.8(2) 11_657 . . 10_557 ?
B00I B00H B00K B00I -100.0(4) 11_657 . . 2_655 ?
B00I B00H B00K B00J -37.0(2) 11_657 . . 2_655 ?
B00J B00G B00I B00F 137.5(3) . . . . ?
B00J B00G B00I B00H 99.9(3) . . . 12_667 ?
B00J B00G B00I B00K 37.1(3) . . . 3_665 ?
B00K B00I B00J B00G -138.5(3) 3_665 . . . ?
B00K B00I B00J B00G -101.3(3) 3_665 . . 10_557 ?
B00K B00I B00J B00I -37.8(3) 3_665 . . 10_557 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.553 999.3 62.8 ?
2 -0.333 0.333 0.750 336.7 91.4 ?
3 0.333 0.667 0.250 336.7 91.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
