# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_H-H
_database_code_depnum_ccdc_archive 'CCDC 2411824'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        H-H
_chemical_name_common            H-H
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 B10'
_chemical_formula_sum            'C22 H24 B10'
_chemical_formula_weight         396.51

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                   11.896(6)
_cell_length_b                   12.504(6)
_cell_length_c                   14.801(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.230(7)
_cell_angle_gamma                90
_cell_volume                     2172.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3431
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17387
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         27.486
_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             4974
_reflns_number_gt                2869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.3002P] 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         4974
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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
C2 C 0.1733(3) 0.2511(3) 0.6924(2) 0.0198(8) Uani 1 1 d . . . . .
C1 C 0.1217(3) 0.3703(3) 0.6268(2) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.4600(3) 0.1808(3) 0.5617(3) 0.0248(9) Uani 1 1 d . . . . .
H3 H 0.514538 0.183192 0.523173 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4786(3) 0.2358(3) 0.6441(3) 0.0229(9) Uani 1 1 d . . . . .
C5 C 0.5880(3) 0.2826(3) 0.6758(3) 0.0306(10) Uani 1 1 d . . . . .
H5 H 0.644202 0.279415 0.638785 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6110(3) 0.3312(3) 0.7584(3) 0.0329(11) Uani 1 1 d . . . . .
H6 H 0.681641 0.362695 0.777471 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5263(3) 0.3333(3) 0.8151(3) 0.0295(10) Uani 1 1 d . . . . .
H7 H 0.542938 0.363473 0.873124 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4206(3) 0.2920(3) 0.7865(3) 0.0238(9) Uani 1 1 d . . . . .
H8 H 0.367376 0.293728 0.826173 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3890(3) 0.2463(3) 0.6977(2) 0.0191(8) Uani 1 1 d . . . . .
C10 C 0.2792(3) 0.2043(3) 0.6624(2) 0.0165(8) Uani 1 1 d . . . . .
C11 C 0.2692(3) 0.1287(3) 0.5887(2) 0.0180(8) Uani 1 1 d . . . . .
C12 C 0.1783(3) 0.0541(3) 0.5654(2) 0.0206(8) Uani 1 1 d . . . . .
H12 H 0.119418 0.053238 0.599804 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1750(3) -0.0158(3) 0.4947(2) 0.0235(9) Uani 1 1 d . . . . .
H13 H 0.115816 -0.065024 0.483392 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2600(3) -0.0150(3) 0.4383(3) 0.0269(9) Uani 1 1 d . . . . .
H14 H 0.254260 -0.060284 0.387861 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3498(3) 0.0519(3) 0.4578(3) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.405579 0.052736 0.420438 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3600(3) 0.1218(3) 0.5359(2) 0.0209(8) Uani 1 1 d . . . . .
C17 C 0.1913(3) 0.4074(3) 0.5567(2) 0.0191(8) Uani 1 1 d . . . . .
C18 C 0.1751(4) 0.3644(3) 0.4695(3) 0.0302(10) Uani 1 1 d . . . . .
H18 H 0.118576 0.313374 0.453298 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2421(4) 0.3965(3) 0.4062(3) 0.0392(12) Uani 1 1 d . . . . .
H19 H 0.230800 0.366823 0.347822 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3256(4) 0.4722(3) 0.4297(3) 0.0406(12) Uani 1 1 d . . . . .
H20 H 0.372810 0.491905 0.388148 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3387(4) 0.5190(3) 0.5153(3) 0.0390(12) Uani 1 1 d . . . . .
H21 H 0.392325 0.572869 0.530244 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2728(3) 0.4863(3) 0.5790(3) 0.0312(10) Uani 1 1 d . . . . .
H22 H 0.283106 0.517209 0.636835 0.037 Uiso 1 1 calc R U . . .
B1 B 0.1846(4) 0.3810(3) 0.7396(3) 0.0205(10) Uani 1 1 d . . . . .
H1A H 0.267541 0.420462 0.759370 0.025 Uiso 1 1 calc R U . . .
B2 B 0.0619(4) 0.4556(4) 0.6949(3) 0.0256(11) Uani 1 1 d . . . . .
H2A H 0.064047 0.543097 0.687804 0.031 Uiso 1 1 calc R U . . .
B3 B -0.0232(4) 0.3749(3) 0.6129(3) 0.0245(10) Uani 1 1 d . . . . .
H3A H -0.076754 0.408943 0.552288 0.029 Uiso 1 1 calc R U . . .
B4 B 0.0493(4) 0.2511(3) 0.6100(3) 0.0219(10) Uani 1 1 d . . . . .
H4A H 0.044761 0.205854 0.545757 0.026 Uiso 1 1 calc R U . . .
B5 B 0.0570(4) 0.1852(4) 0.7188(3) 0.0229(10) Uani 1 1 d . . . . .
H5A H 0.054261 0.097737 0.725808 0.028 Uiso 1 1 calc R U . . .
B6 B 0.1421(4) 0.2671(3) 0.8000(3) 0.0244(10) Uani 1 1 d . . . . .
H6A H 0.196191 0.233431 0.860587 0.029 Uiso 1 1 calc R U . . .
B7 B 0.0725(4) 0.3922(4) 0.8041(3) 0.0271(11) Uani 1 1 d . . . . .
H7A H 0.081610 0.438733 0.867931 0.033 Uiso 1 1 calc R U . . .
B8 B -0.0655(4) 0.2609(3) 0.6706(3) 0.0256(10) Uani 1 1 d . . . . .
H8A H -0.147370 0.221291 0.646582 0.031 Uiso 1 1 calc R U . . .
B9 B -0.0079(4) 0.2726(4) 0.7900(3) 0.0280(11) Uani 1 1 d . . . . .
H9A H -0.052717 0.241635 0.844014 0.034 Uiso 1 1 calc R U . . .
B10 B -0.0573(4) 0.3884(4) 0.7255(3) 0.0272(11) Uani 1 1 d . . . . .
H10A H -0.133644 0.431823 0.738343 0.033 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
C2 C10 1.518(5) . ?
C2 B6 1.704(5) . ?
C2 B5 1.708(5) . ?
C2 B4 1.757(5) . ?
C2 B1 1.765(5) . ?
C2 C1 1.830(5) . ?
C1 C17 1.500(5) . ?
C1 B2 1.700(5) . ?
C1 B3 1.704(5) . ?
C1 B4 1.720(5) . ?
C1 B1 1.722(5) . ?
C3 C4 1.387(5) . ?
C3 C16 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.433(5) . ?
C4 C5 1.435(5) . ?
C5 C6 1.353(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.427(5) . ?
C10 C11 1.434(5) . ?
C11 C12 1.428(5) . ?
C11 C16 1.434(5) . ?
C12 C13 1.359(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.351(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.438(5) . ?
C15 H15 0.9300 . ?
C17 C18 1.382(5) . ?
C17 C22 1.385(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
B1 B7 1.765(6) . ?
B1 B2 1.768(6) . ?
B1 B6 1.796(6) . ?
B1 H1A 1.1000 . ?
B2 B3 1.767(6) . ?
B2 B10 1.769(6) . ?
B2 B7 1.786(6) . ?
B2 H2A 1.1000 . ?
B3 B8 1.775(6) . ?
B3 B4 1.776(6) . ?
B3 B10 1.785(6) . ?
B3 H3A 1.1000 . ?
B4 B8 1.754(6) . ?
B4 B5 1.798(6) . ?
B4 H4A 1.1000 . ?
B5 B6 1.768(6) . ?
B5 B9 1.778(6) . ?
B5 B8 1.788(6) . ?
B5 H5A 1.1000 . ?
B6 B9 1.769(6) . ?
B6 B7 1.775(6) . ?
B6 H6A 1.1000 . ?
B7 B9 1.770(6) . ?
B7 B10 1.779(6) . ?
B7 H7A 1.1000 . ?
B8 B10 1.784(6) . ?
B8 B9 1.795(6) . ?
B8 H8A 1.1000 . ?
B9 B10 1.782(6) . ?
B9 H9A 1.1000 . ?
B10 H10A 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
C10 C2 B6 129.3(3) . . ?
C10 C2 B5 128.4(3) . . ?
B6 C2 B5 62.4(2) . . ?
C10 C2 B4 116.1(3) . . ?
B6 C2 B4 111.4(3) . . ?
B5 C2 B4 62.5(2) . . ?
C10 C2 B1 117.2(3) . . ?
B6 C2 B1 62.3(2) . . ?
B5 C2 B1 111.5(3) . . ?
B4 C2 B1 106.1(3) . . ?
C10 C2 C1 112.5(3) . . ?
B6 C2 C1 107.2(3) . . ?
B5 C2 C1 107.5(3) . . ?
B4 C2 C1 57.3(2) . . ?
B1 C2 C1 57.2(2) . . ?
C17 C1 B2 123.1(3) . . ?
C17 C1 B3 124.5(3) . . ?
B2 C1 B3 62.5(2) . . ?
C17 C1 B4 119.1(3) . . ?
B2 C1 B4 112.4(3) . . ?
B3 C1 B4 62.5(2) . . ?
C17 C1 B1 116.4(3) . . ?
B2 C1 B1 62.2(2) . . ?
B3 C1 B1 112.8(3) . . ?
B4 C1 B1 109.7(3) . . ?
C17 C1 C2 116.3(3) . . ?
B2 C1 C2 109.4(3) . . ?
B3 C1 C2 109.7(3) . . ?
B4 C1 C2 59.2(2) . . ?
B1 C1 C2 59.5(2) . . ?
C4 C3 C16 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C16 C3 H3 119.7 . . ?
C3 C4 C9 120.3(3) . . ?
C3 C4 C5 119.8(4) . . ?
C9 C4 C5 119.9(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 125.1(3) . . ?
C10 C9 C4 118.9(3) . . ?
C8 C9 C4 115.9(3) . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C2 120.3(3) . . ?
C11 C10 C2 120.3(3) . . ?
C12 C11 C16 115.9(3) . . ?
C12 C11 C10 125.5(3) . . ?
C16 C11 C10 118.5(3) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C3 C16 C11 120.1(4) . . ?
C3 C16 C15 119.9(4) . . ?
C11 C16 C15 120.0(3) . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 C1 121.0(3) . . ?
C22 C17 C1 119.8(3) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C1 B1 B7 106.4(3) . . ?
C1 B1 C2 63.3(2) . . ?
B7 B1 C2 105.7(3) . . ?
C1 B1 B2 58.3(2) . . ?
B7 B1 B2 60.7(3) . . ?
C2 B1 B2 109.3(3) . . ?
C1 B1 B6 107.9(3) . . ?
B7 B1 B6 59.8(2) . . ?
C2 B1 B6 57.2(2) . . ?
B2 B1 B6 108.9(3) . . ?
C1 B1 H1A 121.6 . . ?
B7 B1 H1A 123.0 . . ?
C2 B1 H1A 121.7 . . ?
B2 B1 H1A 121.0 . . ?
B6 B1 H1A 122.3 . . ?
C1 B2 B3 58.8(2) . . ?
C1 B2 B1 59.5(2) . . ?
B3 B2 B1 107.7(3) . . ?
C1 B2 B10 106.5(3) . . ?
B3 B2 B10 60.6(2) . . ?
B1 B2 B10 107.5(3) . . ?
C1 B2 B7 106.4(3) . . ?
B3 B2 B7 108.5(3) . . ?
B1 B2 B7 59.5(2) . . ?
B10 B2 B7 60.1(3) . . ?
C1 B2 H2A 123.3 . . ?
B3 B2 H2A 121.4 . . ?
B1 B2 H2A 122.0 . . ?
B10 B2 H2A 121.9 . . ?
B7 B2 H2A 121.9 . . ?
C1 B3 B2 58.6(2) . . ?
C1 B3 B8 106.0(3) . . ?
B2 B3 B8 107.7(3) . . ?
C1 B3 B4 59.2(2) . . ?
B2 B3 B4 106.7(3) . . ?
B8 B3 B4 59.2(2) . . ?
C1 B3 B10 105.6(3) . . ?
B2 B3 B10 59.7(2) . . ?
B8 B3 B10 60.2(3) . . ?
B4 B3 B10 106.8(3) . . ?
C1 B3 H3A 123.6 . . ?
B2 B3 H3A 122.2 . . ?
B8 B3 H3A 122.1 . . ?
B4 B3 H3A 122.5 . . ?
B10 B3 H3A 122.4 . . ?
C1 B4 B8 106.2(3) . . ?
C1 B4 C2 63.5(2) . . ?
B8 B4 C2 106.3(3) . . ?
C1 B4 B3 58.3(2) . . ?
B8 B4 B3 60.4(2) . . ?
C2 B4 B3 109.8(3) . . ?
C1 B4 B5 108.3(3) . . ?
B8 B4 B5 60.4(2) . . ?
C2 B4 B5 57.4(2) . . ?
B3 B4 B5 109.4(3) . . ?
C1 B4 H4A 121.6 . . ?
B8 B4 H4A 123.0 . . ?
C2 B4 H4A 121.3 . . ?
B3 B4 H4A 120.9 . . ?
B5 B4 H4A 121.8 . . ?
C2 B5 B6 58.7(2) . . ?
C2 B5 B9 106.5(3) . . ?
B6 B5 B9 59.8(2) . . ?
C2 B5 B8 106.9(3) . . ?
B6 B5 B8 107.8(3) . . ?
B9 B5 B8 60.5(2) . . ?
C2 B5 B4 60.1(2) . . ?
B6 B5 B4 106.6(3) . . ?
B9 B5 B4 106.5(3) . . ?
B8 B5 B4 58.6(2) . . ?
C2 B5 H5A 122.6 . . ?
B6 B5 H5A 122.3 . . ?
B9 B5 H5A 122.2 . . ?
B8 B5 H5A 122.0 . . ?
B4 B5 H5A 122.8 . . ?
C2 B6 B5 58.9(2) . . ?
C2 B6 B9 107.1(3) . . ?
B5 B6 B9 60.3(2) . . ?
C2 B6 B7 107.9(3) . . ?
B5 B6 B7 108.3(3) . . ?
B9 B6 B7 59.9(2) . . ?
C2 B6 B1 60.5(2) . . ?
B5 B6 B1 107.3(3) . . ?
B9 B6 B1 106.7(3) . . ?
B7 B6 B1 59.2(2) . . ?
C2 B6 H6A 122.1 . . ?
B5 B6 H6A 121.9 . . ?
B9 B6 H6A 122.2 . . ?
B7 B6 H6A 121.6 . . ?
B1 B6 H6A 122.3 . . ?
B1 B7 B9 108.1(3) . . ?
B1 B7 B6 61.0(2) . . ?
B9 B7 B6 59.9(2) . . ?
B1 B7 B10 107.2(3) . . ?
B9 B7 B10 60.3(3) . . ?
B6 B7 B10 108.4(3) . . ?
B1 B7 B2 59.7(2) . . ?
B9 B7 B2 108.0(3) . . ?
B6 B7 B2 109.0(3) . . ?
B10 B7 B2 59.5(3) . . ?
B1 B7 H7A 121.8 . . ?
B9 B7 H7A 121.7 . . ?
B6 B7 H7A 120.9 . . ?
B10 B7 H7A 122.1 . . ?
B2 B7 H7A 121.7 . . ?
B4 B8 B3 60.4(2) . . ?
B4 B8 B10 107.8(3) . . ?
B3 B8 B10 60.2(2) . . ?
B4 B8 B5 61.0(2) . . ?
B3 B8 B5 109.9(3) . . ?
B10 B8 B5 108.1(3) . . ?
B4 B8 B9 107.7(3) . . ?
B3 B8 B9 108.4(3) . . ?
B10 B8 B9 59.7(3) . . ?
B5 B8 B9 59.5(2) . . ?
B4 B8 H8A 121.6 . . ?
B3 B8 H8A 120.7 . . ?
B10 B8 H8A 122.0 . . ?
B5 B8 H8A 120.9 . . ?
B9 B8 H8A 122.2 . . ?
B6 B9 B7 60.2(2) . . ?
B6 B9 B5 59.8(2) . . ?
B7 B9 B5 108.1(3) . . ?
B6 B9 B10 108.6(3) . . ?
B7 B9 B10 60.1(3) . . ?
B5 B9 B10 108.6(3) . . ?
B6 B9 B8 107.5(3) . . ?
B7 B9 B8 107.4(3) . . ?
B5 B9 B8 60.0(2) . . ?
B10 B9 B8 59.9(2) . . ?
B6 B9 H9A 121.7 . . ?
B7 B9 H9A 121.8 . . ?
B5 B9 H9A 121.5 . . ?
B10 B9 H9A 121.2 . . ?
B8 B9 H9A 122.3 . . ?
B2 B10 B7 60.5(2) . . ?
B2 B10 B9 108.3(3) . . ?
B7 B10 B9 59.6(3) . . ?
B2 B10 B8 107.2(3) . . ?
B7 B10 B8 107.4(3) . . ?
B9 B10 B8 60.5(2) . . ?
B2 B10 B3 59.6(2) . . ?
B7 B10 B3 108.0(3) . . ?
B9 B10 B3 108.5(3) . . ?
B8 B10 B3 59.6(2) . . ?
B2 B10 H10A 121.9 . . ?
B7 B10 H10A 121.9 . . ?
B9 B10 H10A 121.3 . . ?
B8 B10 H10A 122.2 . . ?
B3 B10 H10A 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C2 C1 C17 -2.2(4) . . . . ?
B6 C2 C1 C17 145.5(3) . . . . ?
B5 C2 C1 C17 -148.7(3) . . . . ?
B4 C2 C1 C17 -109.7(3) . . . . ?
B1 C2 C1 C17 106.6(3) . . . . ?
C10 C2 C1 B2 -147.3(3) . . . . ?
B6 C2 C1 B2 0.3(4) . . . . ?
B5 C2 C1 B2 66.1(3) . . . . ?
B4 C2 C1 B2 105.1(3) . . . . ?
B1 C2 C1 B2 -38.6(3) . . . . ?
C10 C2 C1 B3 145.8(3) . . . . ?
B6 C2 C1 B3 -66.5(3) . . . . ?
B5 C2 C1 B3 -0.7(4) . . . . ?
B4 C2 C1 B3 38.3(3) . . . . ?
B1 C2 C1 B3 -105.4(3) . . . . ?
C10 C2 C1 B4 107.5(3) . . . . ?
B6 C2 C1 B4 -104.8(3) . . . . ?
B5 C2 C1 B4 -39.0(3) . . . . ?
B1 C2 C1 B4 -143.7(3) . . . . ?
C10 C2 C1 B1 -108.7(3) . . . . ?
B6 C2 C1 B1 39.0(3) . . . . ?
B5 C2 C1 B1 104.7(3) . . . . ?
B4 C2 C1 B1 143.7(3) . . . . ?
C16 C3 C4 C9 -9.3(5) . . . . ?
C16 C3 C4 C5 170.8(3) . . . . ?
C3 C4 C5 C6 -176.0(4) . . . . ?
C9 C4 C5 C6 4.1(6) . . . . ?
C4 C5 C6 C7 1.6(6) . . . . ?
C5 C6 C7 C8 -3.1(6) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 -178.2(3) . . . . ?
C7 C8 C9 C4 6.5(5) . . . . ?
C3 C4 C9 C10 -3.3(5) . . . . ?
C5 C4 C9 C10 176.5(3) . . . . ?
C3 C4 C9 C8 172.2(3) . . . . ?
C5 C4 C9 C8 -7.9(5) . . . . ?
C8 C9 C10 C11 -158.2(3) . . . . ?
C4 C9 C10 C11 16.9(5) . . . . ?
C8 C9 C10 C2 31.0(5) . . . . ?
C4 C9 C10 C2 -153.9(3) . . . . ?
B6 C2 C10 C9 -55.2(5) . . . . ?
B5 C2 C10 C9 -138.6(4) . . . . ?
B4 C2 C10 C9 146.9(3) . . . . ?
B1 C2 C10 C9 20.1(5) . . . . ?
C1 C2 C10 C9 83.6(4) . . . . ?
B6 C2 C10 C11 134.2(4) . . . . ?
B5 C2 C10 C11 50.8(5) . . . . ?
B4 C2 C10 C11 -23.8(4) . . . . ?
B1 C2 C10 C11 -150.6(3) . . . . ?
C1 C2 C10 C11 -87.1(4) . . . . ?
C9 C10 C11 C12 158.2(3) . . . . ?
C2 C10 C11 C12 -31.0(5) . . . . ?
C9 C10 C11 C16 -18.1(5) . . . . ?
C2 C10 C11 C16 152.7(3) . . . . ?
C16 C11 C12 C13 -3.1(5) . . . . ?
C10 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 -2.5(6) . . . . ?
C12 C13 C14 C15 4.0(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C4 C3 C16 C11 8.1(6) . . . . ?
C4 C3 C16 C15 -170.1(3) . . . . ?
C12 C11 C16 C3 -170.9(3) . . . . ?
C10 C11 C16 C3 5.7(5) . . . . ?
C12 C11 C16 C15 7.3(5) . . . . ?
C10 C11 C16 C15 -176.1(3) . . . . ?
C14 C15 C16 C3 172.1(4) . . . . ?
C14 C15 C16 C11 -6.1(5) . . . . ?
B2 C1 C17 C18 -134.9(4) . . . . ?
B3 C1 C17 C18 -57.7(5) . . . . ?
B4 C1 C17 C18 17.3(5) . . . . ?
B1 C1 C17 C18 152.4(3) . . . . ?
C2 C1 C17 C18 85.1(4) . . . . ?
B2 C1 C17 C22 44.7(5) . . . . ?
B3 C1 C17 C22 122.0(4) . . . . ?
B4 C1 C17 C22 -163.0(3) . . . . ?
B1 C1 C17 C22 -28.0(5) . . . . ?
C2 C1 C17 C22 -95.2(4) . . . . ?
C22 C17 C18 C19 2.5(6) . . . . ?
C1 C17 C18 C19 -177.9(4) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 -2.6(7) . . . . ?
C19 C20 C21 C22 3.3(7) . . . . ?
C20 C21 C22 C17 -1.2(6) . . . . ?
C18 C17 C22 C21 -1.7(6) . . . . ?
C1 C17 C22 C21 178.6(3) . . . . ?
C17 C1 B1 B7 154.0(3) . . . . ?
B2 C1 B1 B7 38.6(3) . . . . ?
B3 C1 B1 B7 0.5(4) . . . . ?
B4 C1 B1 B7 -67.0(3) . . . . ?
C2 C1 B1 B7 -99.6(3) . . . . ?
C17 C1 B1 C2 -106.4(3) . . . . ?
B2 C1 B1 C2 138.3(3) . . . . ?
B3 C1 B1 C2 100.2(3) . . . . ?
B4 C1 B1 C2 32.7(3) . . . . ?
C17 C1 B1 B2 115.3(3) . . . . ?
B3 C1 B1 B2 -38.1(3) . . . . ?
B4 C1 B1 B2 -105.6(3) . . . . ?
C2 C1 B1 B2 -138.3(3) . . . . ?
C17 C1 B1 B6 -143.2(3) . . . . ?
B2 C1 B1 B6 101.5(3) . . . . ?
B3 C1 B1 B6 63.4(4) . . . . ?
B4 C1 B1 B6 -4.1(4) . . . . ?
C2 C1 B1 B6 -36.8(2) . . . . ?
C10 C2 B1 C1 100.4(3) . . . . ?
B6 C2 B1 C1 -137.3(3) . . . . ?
B5 C2 B1 C1 -97.5(3) . . . . ?
B4 C2 B1 C1 -31.2(3) . . . . ?
C10 C2 B1 B7 -158.8(3) . . . . ?
B6 C2 B1 B7 -36.5(3) . . . . ?
B5 C2 B1 B7 3.3(4) . . . . ?
B4 C2 B1 B7 69.6(4) . . . . ?
C1 C2 B1 B7 100.8(3) . . . . ?
C10 C2 B1 B2 137.2(3) . . . . ?
B6 C2 B1 B2 -100.5(3) . . . . ?
B5 C2 B1 B2 -60.6(4) . . . . ?
B4 C2 B1 B2 5.7(4) . . . . ?
C1 C2 B1 B2 36.9(3) . . . . ?
C10 C2 B1 B6 -122.3(3) . . . . ?
B5 C2 B1 B6 39.9(3) . . . . ?
B4 C2 B1 B6 106.1(3) . . . . ?
C1 C2 B1 B6 137.3(3) . . . . ?
C17 C1 B2 B3 115.0(4) . . . . ?
B4 C1 B2 B3 -38.9(3) . . . . ?
B1 C1 B2 B3 -140.1(3) . . . . ?
C2 C1 B2 B3 -102.7(3) . . . . ?
C17 C1 B2 B1 -104.9(4) . . . . ?
B3 C1 B2 B1 140.1(3) . . . . ?
B4 C1 B2 B1 101.2(3) . . . . ?
C2 C1 B2 B1 37.4(3) . . . . ?
C17 C1 B2 B10 154.1(3) . . . . ?
B3 C1 B2 B10 39.1(3) . . . . ?
B4 C1 B2 B10 0.2(4) . . . . ?
B1 C1 B2 B10 -101.0(3) . . . . ?
C2 C1 B2 B10 -63.6(3) . . . . ?
C17 C1 B2 B7 -143.0(3) . . . . ?
B3 C1 B2 B7 102.0(3) . . . . ?
B4 C1 B2 B7 63.1(4) . . . . ?
B1 C1 B2 B7 -38.1(3) . . . . ?
C2 C1 B2 B7 -0.7(4) . . . . ?
B7 B1 B2 C1 -136.6(3) . . . . ?
C2 B1 B2 C1 -39.0(3) . . . . ?
B6 B1 B2 C1 -99.9(3) . . . . ?
C1 B1 B2 B3 35.2(3) . . . . ?
B7 B1 B2 B3 -101.5(3) . . . . ?
C2 B1 B2 B3 -3.9(4) . . . . ?
B6 B1 B2 B3 -64.7(4) . . . . ?
C1 B1 B2 B10 99.1(3) . . . . ?
B7 B1 B2 B10 -37.5(3) . . . . ?
C2 B1 B2 B10 60.1(4) . . . . ?
B6 B1 B2 B10 -0.7(4) . . . . ?
C1 B1 B2 B7 136.6(3) . . . . ?
C2 B1 B2 B7 97.6(3) . . . . ?
B6 B1 B2 B7 36.8(3) . . . . ?
C17 C1 B3 B2 -113.0(4) . . . . ?
B4 C1 B3 B2 139.1(3) . . . . ?
B1 C1 B3 B2 38.0(3) . . . . ?
C2 C1 B3 B2 102.2(3) . . . . ?
C17 C1 B3 B8 145.8(3) . . . . ?
B2 C1 B3 B8 -101.3(3) . . . . ?
B4 C1 B3 B8 37.8(3) . . . . ?
B1 C1 B3 B8 -63.3(4) . . . . ?
C2 C1 B3 B8 0.9(4) . . . . ?
C17 C1 B3 B4 107.9(4) . . . . ?
B2 C1 B3 B4 -139.1(3) . . . . ?
B1 C1 B3 B4 -101.1(3) . . . . ?
C2 C1 B3 B4 -36.9(3) . . . . ?
C17 C1 B3 B10 -151.5(3) . . . . ?
B2 C1 B3 B10 -38.5(3) . . . . ?
B4 C1 B3 B10 100.6(3) . . . . ?
B1 C1 B3 B10 -0.5(4) . . . . ?
C2 C1 B3 B10 63.7(3) . . . . ?
B1 B2 B3 C1 -35.4(3) . . . . ?
B10 B2 B3 C1 -136.0(3) . . . . ?
B7 B2 B3 C1 -98.4(3) . . . . ?
C1 B2 B3 B8 98.3(3) . . . . ?
B1 B2 B3 B8 62.8(4) . . . . ?
B10 B2 B3 B8 -37.8(3) . . . . ?
B7 B2 B3 B8 -0.2(4) . . . . ?
C1 B2 B3 B4 36.0(3) . . . . ?
B1 B2 B3 B4 0.5(4) . . . . ?
B10 B2 B3 B4 -100.1(3) . . . . ?
B7 B2 B3 B4 -62.5(4) . . . . ?
C1 B2 B3 B10 136.0(3) . . . . ?
B1 B2 B3 B10 100.6(3) . . . . ?
B7 B2 B3 B10 37.6(3) . . . . ?
C17 C1 B4 B8 -154.5(3) . . . . ?
B2 C1 B4 B8 0.5(4) . . . . ?
B3 C1 B4 B8 -38.4(3) . . . . ?
B1 C1 B4 B8 67.7(3) . . . . ?
C2 C1 B4 B8 100.5(3) . . . . ?
C17 C1 B4 C2 105.0(3) . . . . ?
B2 C1 B4 C2 -99.9(3) . . . . ?
B3 C1 B4 C2 -138.9(3) . . . . ?
B1 C1 B4 C2 -32.8(3) . . . . ?
C17 C1 B4 B3 -116.1(4) . . . . ?
B2 C1 B4 B3 38.9(3) . . . . ?
B1 C1 B4 B3 106.1(3) . . . . ?
C2 C1 B4 B3 138.9(3) . . . . ?
C17 C1 B4 B5 142.0(3) . . . . ?
B2 C1 B4 B5 -63.0(4) . . . . ?
B3 C1 B4 B5 -101.9(3) . . . . ?
B1 C1 B4 B5 4.2(4) . . . . ?
C2 C1 B4 B5 36.9(3) . . . . ?
C10 C2 B4 C1 -101.0(3) . . . . ?
B6 C2 B4 C1 97.2(3) . . . . ?
B5 C2 B4 C1 137.4(3) . . . . ?
B1 C2 B4 C1 31.2(3) . . . . ?
C10 C2 B4 B8 158.7(3) . . . . ?
B6 C2 B4 B8 -3.1(4) . . . . ?
B5 C2 B4 B8 37.1(3) . . . . ?
B1 C2 B4 B8 -69.1(3) . . . . ?
C1 C2 B4 B8 -100.3(3) . . . . ?
C10 C2 B4 B3 -137.5(3) . . . . ?
B6 C2 B4 B3 60.7(4) . . . . ?
B5 C2 B4 B3 100.9(3) . . . . ?
B1 C2 B4 B3 -5.4(4) . . . . ?
C1 C2 B4 B3 -36.5(3) . . . . ?
C10 C2 B4 B5 121.6(3) . . . . ?
B6 C2 B4 B5 -40.2(3) . . . . ?
B1 C2 B4 B5 -106.2(3) . . . . ?
C1 C2 B4 B5 -137.4(3) . . . . ?
B2 B3 B4 C1 -35.7(3) . . . . ?
B8 B3 B4 C1 -136.7(3) . . . . ?
B10 B3 B4 C1 -98.4(3) . . . . ?
C1 B3 B4 B8 136.7(3) . . . . ?
B2 B3 B4 B8 100.9(3) . . . . ?
B10 B3 B4 B8 38.3(3) . . . . ?
C1 B3 B4 C2 38.8(3) . . . . ?
B2 B3 B4 C2 3.1(4) . . . . ?
B8 B3 B4 C2 -97.9(3) . . . . ?
B10 B3 B4 C2 -59.6(4) . . . . ?
C1 B3 B4 B5 100.1(3) . . . . ?
B2 B3 B4 B5 64.4(4) . . . . ?
B8 B3 B4 B5 -36.6(3) . . . . ?
B10 B3 B4 B5 1.7(4) . . . . ?
C10 C2 B5 B6 119.8(4) . . . . ?
B4 C2 B5 B6 -137.4(3) . . . . ?
B1 C2 B5 B6 -39.8(3) . . . . ?
C1 C2 B5 B6 -100.7(3) . . . . ?
C10 C2 B5 B9 157.3(3) . . . . ?
B6 C2 B5 B9 37.4(3) . . . . ?
B4 C2 B5 B9 -99.9(3) . . . . ?
B1 C2 B5 B9 -2.4(4) . . . . ?
C1 C2 B5 B9 -63.3(3) . . . . ?
C10 C2 B5 B8 -139.3(3) . . . . ?
B6 C2 B5 B8 100.9(3) . . . . ?
B4 C2 B5 B8 -36.5(3) . . . . ?
B1 C2 B5 B8 61.1(4) . . . . ?
C1 C2 B5 B8 0.2(4) . . . . ?
C10 C2 B5 B4 -102.8(4) . . . . ?
B6 C2 B5 B4 137.4(3) . . . . ?
B1 C2 B5 B4 97.5(3) . . . . ?
C1 C2 B5 B4 36.6(2) . . . . ?
C1 B4 B5 C2 -39.7(3) . . . . ?
B8 B4 B5 C2 -138.2(3) . . . . ?
B3 B4 B5 C2 -101.6(3) . . . . ?
C1 B4 B5 B6 -2.5(4) . . . . ?
B8 B4 B5 B6 -101.1(3) . . . . ?
C2 B4 B5 B6 37.1(3) . . . . ?
B3 B4 B5 B6 -64.5(4) . . . . ?
C1 B4 B5 B9 60.2(4) . . . . ?
B8 B4 B5 B9 -38.4(3) . . . . ?
C2 B4 B5 B9 99.9(3) . . . . ?
B3 B4 B5 B9 -1.8(4) . . . . ?
C1 B4 B5 B8 98.6(3) . . . . ?
C2 B4 B5 B8 138.2(3) . . . . ?
B3 B4 B5 B8 36.6(3) . . . . ?
C10 C2 B6 B5 -118.5(4) . . . . ?
B4 C2 B6 B5 40.2(3) . . . . ?
B1 C2 B6 B5 137.7(3) . . . . ?
C1 C2 B6 B5 101.1(3) . . . . ?
C10 C2 B6 B9 -156.4(3) . . . . ?
B5 C2 B6 B9 -37.8(3) . . . . ?
B4 C2 B6 B9 2.4(4) . . . . ?
B1 C2 B6 B9 99.9(3) . . . . ?
C1 C2 B6 B9 63.3(3) . . . . ?
C10 C2 B6 B7 140.5(3) . . . . ?
B5 C2 B6 B7 -101.0(3) . . . . ?
B4 C2 B6 B7 -60.7(4) . . . . ?
B1 C2 B6 B7 36.8(3) . . . . ?
C1 C2 B6 B7 0.1(4) . . . . ?
C10 C2 B6 B1 103.7(4) . . . . ?
B5 C2 B6 B1 -137.7(3) . . . . ?
B4 C2 B6 B1 -97.5(3) . . . . ?
C1 C2 B6 B1 -36.6(3) . . . . ?
B9 B5 B6 C2 -137.6(3) . . . . ?
B8 B5 B6 C2 -99.4(3) . . . . ?
B4 B5 B6 C2 -37.8(3) . . . . ?
C2 B5 B6 B9 137.6(3) . . . . ?
B8 B5 B6 B9 38.2(3) . . . . ?
B4 B5 B6 B9 99.8(3) . . . . ?
C2 B5 B6 B7 100.3(3) . . . . ?
B9 B5 B6 B7 -37.3(3) . . . . ?
B8 B5 B6 B7 1.0(4) . . . . ?
B4 B5 B6 B7 62.6(4) . . . . ?
C2 B5 B6 B1 37.8(3) . . . . ?
B9 B5 B6 B1 -99.8(3) . . . . ?
B8 B5 B6 B1 -61.6(4) . . . . ?
B4 B5 B6 B1 0.0(4) . . . . ?
C1 B1 B6 C2 39.5(3) . . . . ?
B7 B1 B6 C2 138.5(3) . . . . ?
B2 B1 B6 C2 101.3(3) . . . . ?
C1 B1 B6 B5 2.5(4) . . . . ?
B7 B1 B6 B5 101.4(3) . . . . ?
C2 B1 B6 B5 -37.1(3) . . . . ?
B2 B1 B6 B5 64.2(4) . . . . ?
C1 B1 B6 B9 -61.0(4) . . . . ?
B7 B1 B6 B9 38.0(3) . . . . ?
C2 B1 B6 B9 -100.5(3) . . . . ?
B2 B1 B6 B9 0.8(4) . . . . ?
C1 B1 B6 B7 -98.9(3) . . . . ?
C2 B1 B6 B7 -138.5(3) . . . . ?
B2 B1 B6 B7 -37.2(3) . . . . ?
C1 B1 B7 B9 63.3(4) . . . . ?
C2 B1 B7 B9 -2.9(4) . . . . ?
B2 B1 B7 B9 100.8(3) . . . . ?
B6 B1 B7 B9 -38.3(3) . . . . ?
C1 B1 B7 B6 101.5(3) . . . . ?
C2 B1 B7 B6 35.3(3) . . . . ?
B2 B1 B7 B6 139.0(3) . . . . ?
C1 B1 B7 B10 -0.3(4) . . . . ?
C2 B1 B7 B10 -66.5(4) . . . . ?
B2 B1 B7 B10 37.2(3) . . . . ?
B6 B1 B7 B10 -101.9(3) . . . . ?
C1 B1 B7 B2 -37.5(3) . . . . ?
C2 B1 B7 B2 -103.7(3) . . . . ?
B6 B1 B7 B2 -139.0(3) . . . . ?
C2 B6 B7 B1 -37.3(3) . . . . ?
B5 B6 B7 B1 -99.6(3) . . . . ?
B9 B6 B7 B1 -137.1(3) . . . . ?
C2 B6 B7 B9 99.7(3) . . . . ?
B5 B6 B7 B9 37.5(3) . . . . ?
B1 B6 B7 B9 137.1(3) . . . . ?
C2 B6 B7 B10 62.6(4) . . . . ?
B5 B6 B7 B10 0.3(4) . . . . ?
B9 B6 B7 B10 -37.1(3) . . . . ?
B1 B6 B7 B10 99.9(3) . . . . ?
C2 B6 B7 B2 -0.6(4) . . . . ?
B5 B6 B7 B2 -62.8(4) . . . . ?
B9 B6 B7 B2 -100.3(3) . . . . ?
B1 B6 B7 B2 36.8(3) . . . . ?
C1 B2 B7 B1 38.1(3) . . . . ?
B3 B2 B7 B1 100.1(3) . . . . ?
B10 B2 B7 B1 137.9(3) . . . . ?
C1 B2 B7 B9 -62.7(4) . . . . ?
B3 B2 B7 B9 -0.8(4) . . . . ?
B1 B2 B7 B9 -100.8(3) . . . . ?
B10 B2 B7 B9 37.1(3) . . . . ?
C1 B2 B7 B6 0.8(4) . . . . ?
B3 B2 B7 B6 62.7(4) . . . . ?
B1 B2 B7 B6 -37.3(3) . . . . ?
B10 B2 B7 B6 100.6(3) . . . . ?
C1 B2 B7 B10 -99.8(3) . . . . ?
B3 B2 B7 B10 -37.9(3) . . . . ?
B1 B2 B7 B10 -137.9(3) . . . . ?
C1 B4 B8 B3 37.5(3) . . . . ?
C2 B4 B8 B3 103.9(3) . . . . ?
B5 B4 B8 B3 139.7(3) . . . . ?
C1 B4 B8 B10 -1.1(4) . . . . ?
C2 B4 B8 B10 65.4(4) . . . . ?
B3 B4 B8 B10 -38.5(3) . . . . ?
B5 B4 B8 B10 101.2(3) . . . . ?
C1 B4 B8 B5 -102.3(3) . . . . ?
C2 B4 B8 B5 -35.8(3) . . . . ?
B3 B4 B8 B5 -139.7(3) . . . . ?
C1 B4 B8 B9 -64.1(4) . . . . ?
C2 B4 B8 B9 2.4(4) . . . . ?
B3 B4 B8 B9 -101.5(3) . . . . ?
B5 B4 B8 B9 38.2(3) . . . . ?
C1 B3 B8 B4 -37.8(3) . . . . ?
B2 B3 B8 B4 -99.3(3) . . . . ?
B10 B3 B8 B4 -136.9(3) . . . . ?
C1 B3 B8 B10 99.1(3) . . . . ?
B2 B3 B8 B10 37.6(3) . . . . ?
B4 B3 B8 B10 136.9(3) . . . . ?
C1 B3 B8 B5 -0.8(4) . . . . ?
B2 B3 B8 B5 -62.3(4) . . . . ?
B4 B3 B8 B5 37.0(3) . . . . ?
B10 B3 B8 B5 -99.9(3) . . . . ?
C1 B3 B8 B9 62.5(4) . . . . ?
B2 B3 B8 B9 1.0(4) . . . . ?
B4 B3 B8 B9 100.3(3) . . . . ?
B10 B3 B8 B9 -36.6(3) . . . . ?
C2 B5 B8 B4 37.1(3) . . . . ?
B6 B5 B8 B4 98.9(3) . . . . ?
B9 B5 B8 B4 136.9(3) . . . . ?
C2 B5 B8 B3 0.4(4) . . . . ?
B6 B5 B8 B3 62.2(4) . . . . ?
B9 B5 B8 B3 100.1(3) . . . . ?
B4 B5 B8 B3 -36.7(3) . . . . ?
C2 B5 B8 B10 -63.6(4) . . . . ?
B6 B5 B8 B10 -1.9(4) . . . . ?
B9 B5 B8 B10 36.1(3) . . . . ?
B4 B5 B8 B10 -100.8(3) . . . . ?
C2 B5 B8 B9 -99.7(3) . . . . ?
B6 B5 B8 B9 -37.9(3) . . . . ?
B4 B5 B8 B9 -136.9(3) . . . . ?
C2 B6 B9 B7 -101.2(3) . . . . ?
B5 B6 B9 B7 -138.4(3) . . . . ?
B1 B6 B9 B7 -37.7(3) . . . . ?
C2 B6 B9 B5 37.1(3) . . . . ?
B7 B6 B9 B5 138.4(3) . . . . ?
B1 B6 B9 B5 100.7(3) . . . . ?
C2 B6 B9 B10 -64.1(4) . . . . ?
B5 B6 B9 B10 -101.2(3) . . . . ?
B7 B6 B9 B10 37.1(3) . . . . ?
B1 B6 B9 B10 -0.5(4) . . . . ?
C2 B6 B9 B8 -0.8(4) . . . . ?
B5 B6 B9 B8 -38.0(3) . . . . ?
B7 B6 B9 B8 100.4(3) . . . . ?
B1 B6 B9 B8 62.7(4) . . . . ?
B1 B7 B9 B6 38.8(3) . . . . ?
B10 B7 B9 B6 138.7(3) . . . . ?
B2 B7 B9 B6 101.9(3) . . . . ?
B1 B7 B9 B5 1.6(4) . . . . ?
B6 B7 B9 B5 -37.2(3) . . . . ?
B10 B7 B9 B5 101.5(3) . . . . ?
B2 B7 B9 B5 64.7(4) . . . . ?
B1 B7 B9 B10 -99.9(3) . . . . ?
B6 B7 B9 B10 -138.7(3) . . . . ?
B2 B7 B9 B10 -36.8(3) . . . . ?
B1 B7 B9 B8 -61.8(4) . . . . ?
B6 B7 B9 B8 -100.6(3) . . . . ?
B10 B7 B9 B8 38.1(3) . . . . ?
B2 B7 B9 B8 1.4(4) . . . . ?
C2 B5 B9 B6 -36.9(3) . . . . ?
B8 B5 B9 B6 -137.4(3) . . . . ?
B4 B5 B9 B6 -99.9(3) . . . . ?
C2 B5 B9 B7 0.4(4) . . . . ?
B6 B5 B9 B7 37.4(3) . . . . ?
B8 B5 B9 B7 -100.0(3) . . . . ?
B4 B5 B9 B7 -62.5(4) . . . . ?
C2 B5 B9 B10 64.2(4) . . . . ?
B6 B5 B9 B10 101.1(3) . . . . ?
B8 B5 B9 B10 -36.3(3) . . . . ?
B4 B5 B9 B10 1.2(4) . . . . ?
C2 B5 B9 B8 100.5(3) . . . . ?
B6 B5 B9 B8 137.4(3) . . . . ?
B4 B5 B9 B8 37.5(3) . . . . ?
B4 B8 B9 B6 -1.0(4) . . . . ?
B3 B8 B9 B6 -64.9(4) . . . . ?
B10 B8 B9 B6 -101.7(3) . . . . ?
B5 B8 B9 B6 37.9(3) . . . . ?
B4 B8 B9 B7 62.4(4) . . . . ?
B3 B8 B9 B7 -1.5(4) . . . . ?
B10 B8 B9 B7 -38.3(3) . . . . ?
B5 B8 B9 B7 101.3(3) . . . . ?
B4 B8 B9 B5 -38.9(3) . . . . ?
B3 B8 B9 B5 -102.8(3) . . . . ?
B10 B8 B9 B5 -139.6(3) . . . . ?
B4 B8 B9 B10 100.7(3) . . . . ?
B3 B8 B9 B10 36.8(3) . . . . ?
B5 B8 B9 B10 139.6(3) . . . . ?
C1 B2 B10 B7 99.8(3) . . . . ?
B3 B2 B10 B7 138.1(3) . . . . ?
B1 B2 B10 B7 37.3(3) . . . . ?
C1 B2 B10 B9 62.9(4) . . . . ?
B3 B2 B10 B9 101.2(3) . . . . ?
B1 B2 B10 B9 0.4(4) . . . . ?
B7 B2 B10 B9 -36.9(3) . . . . ?
C1 B2 B10 B8 -0.9(4) . . . . ?
B3 B2 B10 B8 37.4(3) . . . . ?
B1 B2 B10 B8 -63.4(4) . . . . ?
B7 B2 B10 B8 -100.7(3) . . . . ?
C1 B2 B10 B3 -38.3(3) . . . . ?
B1 B2 B10 B3 -100.8(3) . . . . ?
B7 B2 B10 B3 -138.1(3) . . . . ?
B1 B7 B10 B2 -37.3(3) . . . . ?
B9 B7 B10 B2 -138.7(3) . . . . ?
B6 B7 B10 B2 -101.7(3) . . . . ?
B1 B7 B10 B9 101.4(3) . . . . ?
B6 B7 B10 B9 37.0(3) . . . . ?
B2 B7 B10 B9 138.7(3) . . . . ?
B1 B7 B10 B8 62.9(4) . . . . ?
B9 B7 B10 B8 -38.4(3) . . . . ?
B6 B7 B10 B8 -1.5(4) . . . . ?
B2 B7 B10 B8 100.2(3) . . . . ?
B1 B7 B10 B3 0.0(4) . . . . ?
B9 B7 B10 B3 -101.4(3) . . . . ?
B6 B7 B10 B3 -64.4(4) . . . . ?
B2 B7 B10 B3 37.3(3) . . . . ?
B6 B9 B10 B2 0.1(4) . . . . ?
B7 B9 B10 B2 37.3(3) . . . . ?
B5 B9 B10 B2 -63.4(4) . . . . ?
B8 B9 B10 B2 -99.8(3) . . . . ?
B6 B9 B10 B7 -37.2(3) . . . . ?
B5 B9 B10 B7 -100.7(3) . . . . ?
B8 B9 B10 B7 -137.0(3) . . . . ?
B6 B9 B10 B8 99.9(3) . . . . ?
B7 B9 B10 B8 137.0(3) . . . . ?
B5 B9 B10 B8 36.4(3) . . . . ?
B6 B9 B10 B3 63.3(4) . . . . ?
B7 B9 B10 B3 100.4(3) . . . . ?
B5 B9 B10 B3 -0.2(4) . . . . ?
B8 B9 B10 B3 -36.6(3) . . . . ?
B4 B8 B10 B2 1.2(4) . . . . ?
B3 B8 B10 B2 -37.4(3) . . . . ?
B5 B8 B10 B2 65.7(4) . . . . ?
B9 B8 B10 B2 101.7(3) . . . . ?
B4 B8 B10 B7 -62.4(4) . . . . ?
B3 B8 B10 B7 -101.0(3) . . . . ?
B5 B8 B10 B7 2.0(4) . . . . ?
B9 B8 B10 B7 38.0(3) . . . . ?
B4 B8 B10 B9 -100.5(3) . . . . ?
B3 B8 B10 B9 -139.1(3) . . . . ?
B5 B8 B10 B9 -36.0(3) . . . . ?
B4 B8 B10 B3 38.6(3) . . . . ?
B5 B8 B10 B3 103.1(3) . . . . ?
B9 B8 B10 B3 139.1(3) . . . . ?
C1 B3 B10 B2 38.0(3) . . . . ?
B8 B3 B10 B2 137.7(3) . . . . ?
B4 B3 B10 B2 99.9(3) . . . . ?
C1 B3 B10 B7 0.3(4) . . . . ?
B2 B3 B10 B7 -37.7(3) . . . . ?
B8 B3 B10 B7 100.0(3) . . . . ?
B4 B3 B10 B7 62.2(4) . . . . ?
C1 B3 B10 B9 -62.8(4) . . . . ?
B2 B3 B10 B9 -100.8(3) . . . . ?
B8 B3 B10 B9 36.9(3) . . . . ?
B4 B3 B10 B9 -0.9(4) . . . . ?
C1 B3 B10 B8 -99.7(3) . . . . ?
B2 B3 B10 B8 -137.7(3) . . . . ?
B4 B3 B10 B8 -37.8(3) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.063


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Br-Br
_database_code_depnum_ccdc_archive 'CCDC 2411826'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Br-Br
_chemical_name_common            Br-Br
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 B10 Br2'
_chemical_formula_sum            'C22 H22 B10 Br2'
_chemical_formula_weight         554.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   30.140(7)
_cell_length_b                   10.366(2)
_cell_length_c                   17.799(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.658(2)
_cell_angle_gamma                90
_cell_volume                     4629.1(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7311
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.514
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
'Busing, W.R. & Levy, H.A. (1957) Acta Cryst. 10, 180-182. Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) Acta Cryst. 18, 1035-1038.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            18383
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5309
_reflns_number_gt                3102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5309
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_restrained_S_all      0.824
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.76067(2) 0.59731(2) 0.34308(2) 0.02674(8) Uani 1 1 d . . . . .
Br2 Br 0.55926(2) 0.91267(2) 0.24535(2) 0.02911(8) Uani 1 1 d . . . . .
C1 C 0.58162(9) 0.4072(2) 0.44584(15) 0.0137(5) Uani 1 1 d . . . . .
C2 C 0.63960(10) 0.3062(2) 0.48254(16) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.72997(10) 0.4932(2) 0.39144(17) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.74505(10) 0.5172(2) 0.47997(17) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.78375(10) 0.6121(2) 0.53635(17) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.798436 0.663229 0.512528 0.025 Uiso 1 1 calc R U . . .
C6 C 0.79972(10) 0.6301(2) 0.62268(17) 0.0229(6) Uani 1 1 d . . . . .
H6 H 0.823186 0.696519 0.656574 0.028 Uiso 1 1 calc R U . . .
C7 C 0.78041(10) 0.5471(2) 0.66122(17) 0.0216(6) Uani 1 1 d . . . . .
H7 H 0.793392 0.554521 0.722150 0.026 Uiso 1 1 calc R U . . .
C8 C 0.74328(10) 0.4569(2) 0.61040(17) 0.0195(6) Uani 1 1 d . . . . .
H8 H 0.731977 0.402833 0.638333 0.023 Uiso 1 1 calc R U . . .
C9 C 0.72033(10) 0.4399(2) 0.51592(16) 0.0164(5) Uani 1 1 d . . . . .
C10 C 0.67801(10) 0.3534(2) 0.45785(16) 0.0162(5) Uani 1 1 d . . . . .
C11 C 0.66980(9) 0.3191(2) 0.37309(16) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.63955(10) 0.2119(2) 0.31980(16) 0.0198(6) Uani 1 1 d . . . . .
H12 H 0.625531 0.156237 0.342524 0.024 Uiso 1 1 calc R U . . .
C13 C 0.62997(10) 0.1864(2) 0.23721(17) 0.0231(6) Uani 1 1 d . . . . .
H13 H 0.609019 0.116023 0.204158 0.028 Uiso 1 1 calc R U . . .
C14 C 0.65183(10) 0.2666(2) 0.20152(17) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.643919 0.251635 0.143806 0.029 Uiso 1 1 calc R U . . .
C15 C 0.68420(10) 0.3650(2) 0.25130(17) 0.0212(6) Uani 1 1 d . . . . .
H15 H 0.699628 0.414950 0.228226 0.025 Uiso 1 1 calc R U . . .
C16 C 0.69535(10) 0.3943(2) 0.33853(16) 0.0182(6) Uani 1 1 d . . . . .
C17 C 0.57753(9) 0.5305(2) 0.39756(16) 0.0171(6) Uani 1 1 d . . . . .
C18 C 0.56863(10) 0.5276(2) 0.31207(16) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.565872 0.448852 0.284799 0.022 Uiso 1 1 calc R U . . .
C19 C 0.56384(10) 0.6415(2) 0.26731(17) 0.0209(6) Uani 1 1 d . . . . .
H19 H 0.558308 0.639249 0.210472 0.025 Uiso 1 1 calc R U . . .
C20 C 0.56733(10) 0.7583(2) 0.30759(17) 0.0201(6) Uani 1 1 d . . . . .
C21 C 0.57610(10) 0.7631(2) 0.39309(18) 0.0257(6) Uani 1 1 d . . . . .
H21 H 0.578632 0.841908 0.420225 0.031 Uiso 1 1 calc R U . . .
C22 C 0.58095(10) 0.6485(2) 0.43680(16) 0.0218(6) Uani 1 1 d . . . . .
H22 H 0.586630 0.650732 0.493744 0.026 Uiso 1 1 calc R U . . .
B1 B 0.63322(11) 0.4015(3) 0.55796(18) 0.0170(6) Uani 1 1 d . . . . .
H1A H 0.659256 0.485206 0.592236 0.020 Uiso 1 1 calc R U . . .
B2 B 0.56627(12) 0.4026(3) 0.52554(19) 0.0200(7) Uani 1 1 d . . . . .
H2A H 0.549327 0.484546 0.540831 0.024 Uiso 1 1 calc R U . . .
B3 B 0.52859(12) 0.3156(3) 0.42299(19) 0.0200(7) Uani 1 1 d . . . . .
H3A H 0.486907 0.340262 0.371175 0.024 Uiso 1 1 calc R U . . .
B4 B 0.57383(11) 0.2622(3) 0.3953(2) 0.0182(7) Uani 1 1 d . . . . .
H4A H 0.561548 0.255159 0.324593 0.022 Uiso 1 1 calc R U . . .
B5 B 0.61985(12) 0.1521(3) 0.4802(2) 0.0210(7) Uani 1 1 d . . . . .
H5A H 0.636741 0.070557 0.464487 0.025 Uiso 1 1 calc R U . . .
B6 B 0.65750(12) 0.2377(3) 0.58334(19) 0.0194(7) Uani 1 1 d . . . . .
H6A H 0.699032 0.212856 0.635870 0.023 Uiso 1 1 calc R U . . .
B7 B 0.61268(12) 0.2959(3) 0.6111(2) 0.0220(7) Uani 1 1 d . . . . .
H7A H 0.625812 0.308619 0.681961 0.026 Uiso 1 1 calc R U . . .
B8 B 0.55172(12) 0.1536(3) 0.4445(2) 0.0230(7) Uani 1 1 d . . . . .
H8A H 0.524960 0.072587 0.406325 0.028 Uiso 1 1 calc R U . . .
B9 B 0.60321(12) 0.1409(3) 0.5616(2) 0.0229(7) Uani 1 1 d . . . . .
H9A H 0.609511 0.051793 0.599880 0.027 Uiso 1 1 calc R U . . .
B10 B 0.54732(12) 0.2416(3) 0.5264(2) 0.0250(7) Uani 1 1 d . . . . .
H10A H 0.517714 0.217579 0.541996 0.030 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
Br1 C3 1.909(2) . ?
Br2 C20 1.884(2) . ?
C1 C17 1.507(3) . ?
C1 B4 1.699(3) . ?
C1 B3 1.703(3) . ?
C1 B2 1.719(3) . ?
C1 B1 1.722(3) . ?
C1 C2 1.820(3) . ?
C2 C10 1.529(3) . ?
C2 B5 1.697(3) . ?
C2 B6 1.715(3) . ?
C2 B1 1.761(3) . ?
C2 B4 1.771(4) . ?
C3 C16 1.391(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.428(3) . ?
C4 C9 1.461(3) . ?
C5 C6 1.345(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.350(3) . ?
C8 C9 1.431(3) . ?
C9 C10 1.427(3) . ?
C10 C11 1.432(3) . ?
C11 C12 1.417(3) . ?
C11 C16 1.451(3) . ?
C12 C13 1.358(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.349(3) . ?
C15 C16 1.428(3) . ?
C17 C22 1.383(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.383(3) . ?
B1 B2 1.765(4) . ?
B1 B7 1.768(4) . ?
B1 B6 1.805(4) . ?
B2 B10 1.768(4) . ?
B2 B3 1.771(4) . ?
B2 B7 1.772(4) . ?
B3 B10 1.773(4) . ?
B3 B4 1.776(4) . ?
B3 B8 1.777(4) . ?
B4 B8 1.769(4) . ?
B4 B5 1.786(4) . ?
B5 B6 1.770(4) . ?
B5 B9 1.780(4) . ?
B5 B8 1.782(4) . ?
B6 B9 1.770(4) . ?
B6 B7 1.782(4) . ?
B7 B9 1.778(4) . ?
B7 B10 1.783(4) . ?
B8 B9 1.784(4) . ?
B8 B10 1.785(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
C17 C1 B4 120.32(19) . . ?
C17 C1 B3 124.6(2) . . ?
B4 C1 B3 62.92(15) . . ?
C17 C1 B2 121.27(19) . . ?
B4 C1 B2 113.03(18) . . ?
B3 C1 B2 62.33(15) . . ?
C17 C1 B1 115.2(2) . . ?
B4 C1 B1 110.77(18) . . ?
B3 C1 B1 112.52(18) . . ?
B2 C1 B1 61.70(15) . . ?
C17 C1 C2 116.85(17) . . ?
B4 C1 C2 60.33(14) . . ?
B3 C1 C2 110.65(18) . . ?
B2 C1 C2 109.41(17) . . ?
B1 C1 C2 59.58(14) . . ?
C10 C2 B5 127.29(19) . . ?
C10 C2 B6 125.7(2) . . ?
B5 C2 B6 62.50(15) . . ?
C10 C2 B1 117.35(19) . . ?
B5 C2 B1 111.19(18) . . ?
B6 C2 B1 62.54(15) . . ?
C10 C2 B4 119.24(19) . . ?
B5 C2 B4 61.93(15) . . ?
B6 C2 B4 111.15(18) . . ?
B1 C2 B4 105.69(17) . . ?
C10 C2 C1 116.24(18) . . ?
B5 C2 C1 106.17(18) . . ?
B6 C2 C1 107.24(16) . . ?
B1 C2 C1 57.45(13) . . ?
B4 C2 C1 56.47(13) . . ?
C16 C3 C4 123.1(2) . . ?
C16 C3 Br1 118.71(17) . . ?
C4 C3 Br1 118.11(19) . . ?
C3 C4 C5 122.9(2) . . ?
C3 C4 C9 118.0(2) . . ?
C5 C4 C9 119.1(2) . . ?
C6 C5 C4 122.3(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 120.6(2) . . ?
C7 C8 C9 123.6(2) . . ?
C10 C9 C8 125.7(2) . . ?
C10 C9 C4 119.7(2) . . ?
C8 C9 C4 114.5(2) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 C2 120.5(2) . . ?
C11 C10 C2 120.5(2) . . ?
C12 C11 C10 124.9(2) . . ?
C12 C11 C16 115.7(2) . . ?
C10 C11 C16 119.4(2) . . ?
C13 C12 C11 123.3(2) . . ?
C12 C13 C14 120.0(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 121.6(2) . . ?
C3 C16 C15 121.9(2) . . ?
C3 C16 C11 119.0(2) . . ?
C15 C16 C11 119.1(2) . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 C1 120.2(2) . . ?
C18 C17 C1 120.7(2) . . ?
C19 C18 C17 120.4(2) . . ?
C20 C19 C18 119.6(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 Br2 119.45(18) . . ?
C21 C20 Br2 119.75(18) . . ?
C22 C21 C20 118.7(2) . . ?
C17 C22 C21 121.4(2) . . ?
C1 B1 C2 62.97(14) . . ?
C1 B1 B2 59.08(15) . . ?
C2 B1 B2 110.0(2) . . ?
C1 B1 B7 106.4(2) . . ?
C2 B1 B7 106.21(19) . . ?
B2 B1 B7 60.20(16) . . ?
C1 B1 B6 107.61(19) . . ?
C2 B1 B6 57.48(14) . . ?
B2 B1 B6 108.6(2) . . ?
B7 B1 B6 59.82(15) . . ?
C1 B2 B1 59.22(14) . . ?
C1 B2 B10 105.60(19) . . ?
B1 B2 B10 107.9(2) . . ?
C1 B2 B3 58.39(14) . . ?
B1 B2 B3 107.31(19) . . ?
B10 B2 B3 60.13(16) . . ?
C1 B2 B7 106.34(19) . . ?
B1 B2 B7 60.00(15) . . ?
B10 B2 B7 60.50(16) . . ?
B3 B2 B7 108.5(2) . . ?
C1 B3 B2 59.28(15) . . ?
C1 B3 B10 106.1(2) . . ?
B2 B3 B10 59.83(16) . . ?
C1 B3 B4 58.43(14) . . ?
B2 B3 B4 107.0(2) . . ?
B10 B3 B4 107.6(2) . . ?
C1 B3 B8 105.7(2) . . ?
B2 B3 B8 108.0(2) . . ?
B10 B3 B8 60.38(16) . . ?
B4 B3 B8 59.71(15) . . ?
C1 B4 B8 106.28(19) . . ?
C1 B4 C2 63.21(14) . . ?
B8 B4 C2 106.0(2) . . ?
C1 B4 B3 58.65(14) . . ?
B8 B4 B3 60.18(15) . . ?
C2 B4 B3 109.58(19) . . ?
C1 B4 B5 107.6(2) . . ?
B8 B4 B5 60.17(16) . . ?
C2 B4 B5 57.00(15) . . ?
B3 B4 B5 108.7(2) . . ?
C2 B5 B6 59.24(15) . . ?
C2 B5 B9 107.15(19) . . ?
B6 B5 B9 59.80(16) . . ?
C2 B5 B8 108.7(2) . . ?
B6 B5 B8 108.4(2) . . ?
B9 B5 B8 60.12(16) . . ?
C2 B5 B4 61.06(15) . . ?
B6 B5 B4 107.9(2) . . ?
B9 B5 B4 107.1(2) . . ?
B8 B5 B4 59.44(16) . . ?
C2 B6 B9 106.8(2) . . ?
C2 B6 B5 58.26(15) . . ?
B9 B6 B5 60.37(16) . . ?
C2 B6 B7 107.6(2) . . ?
B9 B6 B7 60.08(16) . . ?
B5 B6 B7 108.0(2) . . ?
C2 B6 B1 59.99(14) . . ?
B9 B6 B1 106.3(2) . . ?
B5 B6 B1 105.9(2) . . ?
B7 B6 B1 59.07(15) . . ?
B1 B7 B2 59.79(15) . . ?
B1 B7 B9 107.56(19) . . ?
B2 B7 B9 107.7(2) . . ?
B1 B7 B6 61.11(15) . . ?
B2 B7 B6 109.35(19) . . ?
B9 B7 B6 59.62(15) . . ?
B1 B7 B10 107.0(2) . . ?
B2 B7 B10 59.63(16) . . ?
B9 B7 B10 59.77(17) . . ?
B6 B7 B10 108.1(2) . . ?
B4 B8 B3 60.11(15) . . ?
B4 B8 B5 60.39(16) . . ?
B3 B8 B5 108.8(2) . . ?
B4 B8 B9 107.6(2) . . ?
B3 B8 B9 107.8(2) . . ?
B5 B8 B9 59.90(16) . . ?
B4 B8 B10 107.3(2) . . ?
B3 B8 B10 59.69(16) . . ?
B5 B8 B10 107.8(2) . . ?
B9 B8 B10 59.63(17) . . ?
B6 B9 B10 109.0(2) . . ?
B6 B9 B7 60.30(16) . . ?
B10 B9 B7 60.25(17) . . ?
B6 B9 B5 59.83(15) . . ?
B10 B9 B5 108.3(2) . . ?
B7 B9 B5 107.72(19) . . ?
B6 B9 B8 108.3(2) . . ?
B10 B9 B8 60.22(17) . . ?
B7 B9 B8 108.0(2) . . ?
B5 B9 B8 59.99(16) . . ?
B2 B10 B3 60.04(16) . . ?
B2 B10 B9 108.1(2) . . ?
B3 B10 B9 108.4(2) . . ?
B2 B10 B7 59.87(16) . . ?
B3 B10 B7 108.0(2) . . ?
B9 B10 B7 59.98(17) . . ?
B2 B10 B8 107.8(2) . . ?
B3 B10 B8 59.92(16) . . ?
B9 B10 B8 60.16(17) . . ?
B7 B10 B8 107.7(2) . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.079


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_T-H
_database_code_depnum_ccdc_archive 'CCDC 2411827'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        T-H
_chemical_name_common            T-H
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 B10 S'
_chemical_formula_sum            'C26 H26 B10 S'
_chemical_formula_weight         478.63

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.459(4)
_cell_length_b                   11.316(5)
_cell_length_c                   12.775(6)
_cell_angle_alpha                109.650(5)
_cell_angle_beta                 100.826(3)
_cell_angle_gamma                99.410(5)
_cell_volume                     1226.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3703
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10041
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5379
_reflns_number_gt                3074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5379
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_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
S1 S 0.29626(6) 0.29808(5) 0.43513(4) 0.03506(15) Uani 1 1 d . . . . .
C1 C 0.76667(18) 0.20716(16) 0.82559(15) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.63490(18) 0.26149(15) 0.90805(14) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.1412(2) 0.31518(18) 0.35297(17) 0.0324(5) Uani 1 1 d . . . . .
H3 H 0.125259 0.300074 0.274994 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0460(2) 0.35307(19) 0.41536(17) 0.0337(5) Uani 1 1 d . . . . .
H4 H -0.043811 0.367892 0.385306 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0967(2) 0.36825(19) 0.53243(17) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.043387 0.394000 0.586786 0.035 Uiso 1 1 calc R U . . .
C6 C 0.23176(19) 0.34108(16) 0.55664(15) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.31596(18) 0.33492(16) 0.66356(15) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.27025(18) 0.22867(16) 0.69391(15) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.12738(18) 0.13978(16) 0.63490(15) 0.0209(4) Uani 1 1 d . . . . .
H9 H 0.066606 0.151742 0.574957 0.025 Uiso 1 1 calc R U . . .
C10 C 0.07957(19) 0.03977(16) 0.66434(15) 0.0224(4) Uani 1 1 d . . . . .
H10 H -0.014076 -0.015485 0.626210 0.027 Uiso 1 1 calc R U . . .
C11 C 0.17217(19) 0.01935(16) 0.75316(15) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.138044 -0.048741 0.774488 0.025 Uiso 1 1 calc R U . . .
C12 C 0.31117(18) 0.09759(15) 0.80866(15) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.371116 0.079096 0.864699 0.022 Uiso 1 1 calc R U . . .
C13 C 0.36756(17) 0.20727(16) 0.78324(14) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.50813(17) 0.29830(15) 0.84457(14) 0.0152(4) Uani 1 1 d . . . . .
C15 C 0.52868(18) 0.42153(16) 0.83540(14) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.63055(18) 0.53777(16) 0.92102(15) 0.0180(4) Uani 1 1 d . . . . .
H16 H 0.682228 0.535386 0.989520 0.022 Uiso 1 1 calc R U . . .
C17 C 0.65265(18) 0.65051(16) 0.90383(15) 0.0208(4) Uani 1 1 d . . . . .
H17 H 0.718780 0.723933 0.960954 0.025 Uiso 1 1 calc R U . . .
C18 C 0.57744(19) 0.65882(17) 0.80110(16) 0.0225(4) Uani 1 1 d . . . . .
H18 H 0.599519 0.735059 0.788183 0.027 Uiso 1 1 calc R U . . .
C19 C 0.47245(19) 0.55447(16) 0.72118(15) 0.0216(4) Uani 1 1 d . . . . .
H19 H 0.421568 0.560549 0.654169 0.026 Uiso 1 1 calc R U . . .
C20 C 0.43893(18) 0.43585(16) 0.73826(15) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.73754(17) 0.20464(16) 0.70503(15) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.75326(19) 0.31738(17) 0.68251(16) 0.0226(4) Uani 1 1 d . . . . .
H22 H 0.783288 0.397372 0.743434 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7247(2) 0.31193(18) 0.57046(17) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.732929 0.388106 0.556722 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6841(2) 0.19385(19) 0.47871(17) 0.0299(5) Uani 1 1 d . . . . .
H24 H 0.665882 0.190198 0.403430 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6710(2) 0.08187(18) 0.50046(17) 0.0274(4) Uani 1 1 d . . . . .
H25 H 0.645519 0.002274 0.439292 0.033 Uiso 1 1 calc R U . . .
C26 C 0.69532(18) 0.08614(17) 0.61207(16) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.683408 0.009514 0.625140 0.028 Uiso 1 1 calc R U . . .
B1 B 0.8181(2) 0.35340(19) 0.93844(17) 0.0176(4) Uani 1 1 d . . . . .
H1A H 0.839897 0.444849 0.924714 0.021 Uiso 1 1 calc R U . . .
B2 B 0.7348(2) 0.33744(19) 1.04835(17) 0.0184(4) Uani 1 1 d . . . . .
H2A H 0.705419 0.419141 1.108602 0.022 Uiso 1 1 calc R U . . .
B3 B 0.6250(2) 0.17603(18) 0.99585(17) 0.0179(4) Uani 1 1 d . . . . .
H3A H 0.523783 0.150637 1.022274 0.022 Uiso 1 1 calc R U . . .
B4 B 0.6419(2) 0.09887(18) 0.85222(18) 0.0177(4) Uani 1 1 d . . . . .
H4A H 0.549870 0.025630 0.782904 0.021 Uiso 1 1 calc R U . . .
B5 B 0.8290(2) 0.0895(2) 0.86151(19) 0.0209(5) Uani 1 1 d . . . . .
H5A H 0.858501 0.008539 0.800519 0.025 Uiso 1 1 calc R U . . .
B6 B 0.9404(2) 0.25018(19) 0.91581(18) 0.0209(5) Uani 1 1 d . . . . .
H6A H 1.042845 0.274930 0.890648 0.025 Uiso 1 1 calc R U . . .
B7 B 0.9227(2) 0.33041(19) 1.05643(18) 0.0207(5) Uani 1 1 d . . . . .
H7A H 1.014188 0.407697 1.122746 0.025 Uiso 1 1 calc R U . . .
B8 B 0.7431(2) 0.0691(2) 0.96774(18) 0.0213(5) Uani 1 1 d . . . . .
H8A H 0.716691 -0.025505 0.975313 0.026 Uiso 1 1 calc R U . . .
B9 B 0.9302(2) 0.16477(19) 1.00921(18) 0.0218(5) Uani 1 1 d . . . . .
H9A H 1.025702 0.133441 1.044983 0.026 Uiso 1 1 calc R U . . .
B10 B 0.8037(2) 0.21836(19) 1.09055(19) 0.0214(5) Uani 1 1 d . . . . .
H10A H 0.818610 0.221525 1.179024 0.026 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
S1 C3 1.715(2) . ?
S1 C6 1.7215(19) . ?
C1 C21 1.502(2) . ?
C1 B5 1.702(3) . ?
C1 B6 1.707(2) . ?
C1 B1 1.710(3) . ?
C1 B4 1.723(3) . ?
C1 C2 1.830(2) . ?
C2 C14 1.515(2) . ?
C2 B2 1.705(3) . ?
C2 B3 1.715(3) . ?
C2 B4 1.754(3) . ?
C2 B1 1.767(2) . ?
C3 C4 1.340(3) . ?
C4 C5 1.424(3) . ?
C5 C6 1.366(2) . ?
C6 C7 1.476(2) . ?
C7 C20 1.408(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.438(2) . ?
C8 C13 1.440(2) . ?
C9 C10 1.345(2) . ?
C10 C11 1.406(2) . ?
C11 C12 1.365(2) . ?
C12 C13 1.432(2) . ?
C13 C14 1.436(2) . ?
C14 C15 1.423(2) . ?
C15 C20 1.439(2) . ?
C15 C16 1.441(2) . ?
C16 C17 1.356(2) . ?
C17 C18 1.411(2) . ?
C18 C19 1.359(2) . ?
C19 C20 1.426(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.384(2) . ?
C23 C24 1.384(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.384(2) . ?
B1 B7 1.763(3) . ?
B1 B6 1.768(3) . ?
B1 B2 1.779(3) . ?
B2 B3 1.777(3) . ?
B2 B7 1.778(3) . ?
B2 B10 1.782(3) . ?
B3 B10 1.769(3) . ?
B3 B8 1.772(3) . ?
B3 B4 1.798(3) . ?
B4 B8 1.765(3) . ?
B4 B5 1.774(3) . ?
B5 B8 1.766(3) . ?
B5 B6 1.774(3) . ?
B5 B9 1.782(3) . ?
B6 B7 1.773(3) . ?
B6 B9 1.776(3) . ?
B7 B10 1.776(3) . ?
B7 B9 1.783(3) . ?
B8 B10 1.790(3) . ?
B8 B9 1.794(3) . ?
B9 B10 1.777(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
C3 S1 C6 92.46(10) . . ?
C21 C1 B5 122.64(14) . . ?
C21 C1 B6 123.45(14) . . ?
B5 C1 B6 62.71(11) . . ?
C21 C1 B1 118.83(14) . . ?
B5 C1 B1 112.64(14) . . ?
B6 C1 B1 62.33(11) . . ?
C21 C1 B4 117.11(14) . . ?
B5 C1 B4 62.40(11) . . ?
B6 C1 B4 113.03(14) . . ?
B1 C1 B4 109.88(14) . . ?
C21 C1 C2 117.09(13) . . ?
B5 C1 C2 109.38(13) . . ?
B6 C1 C2 109.96(13) . . ?
B1 C1 C2 59.76(10) . . ?
B4 C1 C2 59.06(10) . . ?
C14 C2 B2 128.10(15) . . ?
C14 C2 B3 127.07(14) . . ?
B2 C2 B3 62.62(11) . . ?
C14 C2 B4 116.51(14) . . ?
B2 C2 B4 111.65(13) . . ?
B3 C2 B4 62.44(11) . . ?
C14 C2 B1 118.89(14) . . ?
B2 C2 B1 61.62(11) . . ?
B3 C2 B1 110.62(13) . . ?
B4 C2 B1 105.90(13) . . ?
C14 C2 C1 114.95(14) . . ?
B2 C2 C1 106.32(13) . . ?
B3 C2 C1 106.81(12) . . ?
B4 C2 C1 57.42(10) . . ?
B1 C2 C1 56.72(9) . . ?
C4 C3 S1 111.44(16) . . ?
C3 C4 C5 112.98(18) . . ?
C6 C5 C4 113.01(18) . . ?
C5 C6 C7 129.79(17) . . ?
C5 C6 S1 110.11(14) . . ?
C7 C6 S1 119.92(13) . . ?
C20 C7 C8 119.13(16) . . ?
C20 C7 C6 121.02(16) . . ?
C8 C7 C6 119.81(15) . . ?
C7 C8 C9 120.45(16) . . ?
C7 C8 C13 120.09(15) . . ?
C9 C8 C13 119.45(16) . . ?
C10 C9 C8 121.58(17) . . ?
C9 C10 C11 119.55(16) . . ?
C12 C11 C10 121.22(17) . . ?
C11 C12 C13 122.02(17) . . ?
C12 C13 C14 124.42(16) . . ?
C12 C13 C8 116.10(15) . . ?
C14 C13 C8 119.39(15) . . ?
C15 C14 C13 117.43(15) . . ?
C15 C14 C2 120.77(14) . . ?
C13 C14 C2 121.59(15) . . ?
C14 C15 C20 119.53(15) . . ?
C14 C15 C16 124.17(16) . . ?
C20 C15 C16 116.23(15) . . ?
C17 C16 C15 121.40(17) . . ?
C16 C17 C18 121.40(16) . . ?
C19 C18 C17 119.45(17) . . ?
C18 C19 C20 121.18(17) . . ?
C7 C20 C19 120.62(16) . . ?
C7 C20 C15 119.92(16) . . ?
C19 C20 C15 119.42(15) . . ?
C22 C21 C26 118.37(17) . . ?
C22 C21 C1 122.10(15) . . ?
C26 C21 C1 119.53(16) . . ?
C23 C22 C21 120.76(17) . . ?
C22 C23 C24 120.44(18) . . ?
C25 C24 C23 119.08(19) . . ?
C24 C25 C26 120.92(18) . . ?
C25 C26 C21 120.39(18) . . ?
C1 B1 B7 106.54(14) . . ?
C1 B1 C2 63.51(10) . . ?
B7 B1 C2 106.40(14) . . ?
C1 B1 B6 58.77(11) . . ?
B7 B1 B6 60.29(12) . . ?
C2 B1 B6 110.13(14) . . ?
C1 B1 B2 108.42(14) . . ?
B7 B1 B2 60.26(11) . . ?
C2 B1 B2 57.48(10) . . ?
B6 B1 B2 109.24(15) . . ?
C2 B2 B3 58.97(10) . . ?
C2 B2 B7 108.47(15) . . ?
B3 B2 B7 107.74(14) . . ?
C2 B2 B1 60.90(11) . . ?
B3 B2 B1 107.23(14) . . ?
B7 B2 B1 59.42(11) . . ?
C2 B2 B10 106.88(14) . . ?
B3 B2 B10 59.59(11) . . ?
B7 B2 B10 59.85(11) . . ?
B1 B2 B10 106.66(15) . . ?
C2 B3 B10 107.02(14) . . ?
C2 B3 B8 107.59(14) . . ?
B10 B3 B8 60.75(11) . . ?
C2 B3 B2 58.40(10) . . ?
B10 B3 B2 60.34(11) . . ?
B8 B3 B2 108.44(14) . . ?
C2 B3 B4 59.82(11) . . ?
B10 B3 B4 107.22(14) . . ?
B8 B3 B4 59.26(11) . . ?
B2 B3 B4 106.30(14) . . ?
C1 B4 C2 63.53(10) . . ?
C1 B4 B8 105.73(13) . . ?
C2 B4 B8 106.21(14) . . ?
C1 B4 B5 58.22(10) . . ?
C2 B4 B5 109.62(13) . . ?
B8 B4 B5 59.87(11) . . ?
C1 B4 B3 107.91(13) . . ?
C2 B4 B3 57.73(10) . . ?
B8 B4 B3 59.63(11) . . ?
B5 B4 B3 108.06(14) . . ?
C1 B5 B8 106.60(14) . . ?
C1 B5 B6 58.80(11) . . ?
B8 B5 B6 108.45(15) . . ?
C1 B5 B4 59.38(10) . . ?
B8 B5 B4 59.81(11) . . ?
B6 B5 B4 107.47(14) . . ?
C1 B5 B9 106.17(14) . . ?
B8 B5 B9 60.75(12) . . ?
B6 B5 B9 59.94(11) . . ?
B4 B5 B9 108.09(15) . . ?
C1 B6 B1 58.90(10) . . ?
C1 B6 B7 106.17(14) . . ?
B1 B6 B7 59.70(11) . . ?
C1 B6 B5 58.49(10) . . ?
B1 B6 B5 106.53(14) . . ?
B7 B6 B5 107.96(14) . . ?
C1 B6 B9 106.18(14) . . ?
B1 B6 B9 107.54(15) . . ?
B7 B6 B9 60.32(12) . . ?
B5 B6 B9 60.25(12) . . ?
B1 B7 B6 60.01(11) . . ?
B1 B7 B10 107.63(14) . . ?
B6 B7 B10 108.10(14) . . ?
B1 B7 B2 60.32(11) . . ?
B6 B7 B2 109.06(14) . . ?
B10 B7 B2 60.19(11) . . ?
B1 B7 B9 107.47(14) . . ?
B6 B7 B9 59.93(12) . . ?
B10 B7 B9 59.90(11) . . ?
B2 B7 B9 108.51(13) . . ?
B4 B8 B5 60.32(12) . . ?
B4 B8 B3 61.11(11) . . ?
B5 B8 B3 109.60(15) . . ?
B4 B8 B10 107.72(14) . . ?
B5 B8 B10 107.74(15) . . ?
B3 B8 B10 59.53(11) . . ?
B4 B8 B9 107.95(14) . . ?
B5 B8 B9 60.06(11) . . ?
B3 B8 B9 108.03(14) . . ?
B10 B8 B9 59.44(11) . . ?
B6 B9 B10 107.92(14) . . ?
B6 B9 B5 59.80(11) . . ?
B10 B9 B5 107.63(14) . . ?
B6 B9 B7 59.75(12) . . ?
B10 B9 B7 59.84(11) . . ?
B5 B9 B7 107.16(14) . . ?
B6 B9 B8 107.10(14) . . ?
B10 B9 B8 60.17(11) . . ?
B5 B9 B8 59.19(11) . . ?
B7 B9 B8 107.21(14) . . ?
B3 B10 B7 108.21(15) . . ?
B3 B10 B9 108.94(15) . . ?
B7 B10 B9 60.26(11) . . ?
B3 B10 B2 60.07(11) . . ?
B7 B10 B2 59.96(11) . . ?
B9 B10 B2 108.61(15) . . ?
B3 B10 B8 59.72(11) . . ?
B7 B10 B8 107.71(16) . . ?
B9 B10 B8 60.39(11) . . ?
B2 B10 B8 107.42(15) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.051


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Br-H
_database_code_depnum_ccdc_archive 'CCDC 2411825'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Br-H
_chemical_name_common            Br-H
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 B10 Br'
_chemical_formula_sum            'C22 H23 B10 Br'
_chemical_formula_weight         475.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   30.080(8)
_cell_length_b                   10.105(3)
_cell_length_c                   17.857(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.970(3)
_cell_angle_gamma                90
_cell_volume                     4448(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.859
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17643
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5079
_reflns_number_gt                4121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5079
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_restrained_S_all      0.777
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.75704(2) 0.40721(2) 0.34058(2) 0.03140(11) Uani 1 1 d . . . . .
C1 C 0.57840(8) 0.59027(19) 0.44556(15) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.72683(9) 0.5134(2) 0.38916(15) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.69119(9) 0.6153(2) 0.33562(15) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.67982(9) 0.6493(2) 0.24842(15) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.696150 0.600890 0.226056 0.033 Uiso 1 1 calc R U . . .
C6 C 0.64599(10) 0.7498(2) 0.19755(15) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.638740 0.768639 0.140565 0.037 Uiso 1 1 calc R U . . .
C7 C 0.62192(9) 0.8254(2) 0.23116(15) 0.0295(5) Uani 1 1 d . . . . .
H7 H 0.599054 0.895319 0.196743 0.035 Uiso 1 1 calc R U . . .
C8 C 0.63196(9) 0.7967(2) 0.31425(15) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.616468 0.850457 0.335787 0.030 Uiso 1 1 calc R U . . .
C9 C 0.66491(8) 0.6889(2) 0.36960(14) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.67427(8) 0.6526(2) 0.45503(14) 0.0193(4) Uani 1 1 d . . . . .
C11 C 0.71844(8) 0.5661(2) 0.51405(14) 0.0185(4) Uani 1 1 d . . . . .
C12 C 0.74226(8) 0.5493(2) 0.60981(14) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.730139 0.602875 0.637009 0.026 Uiso 1 1 calc R U . . .
C13 C 0.78142(8) 0.4595(2) 0.66229(15) 0.0254(5) Uani 1 1 d . . . . .
H13 H 0.795251 0.452218 0.723920 0.030 Uiso 1 1 calc R U . . .
C14 C 0.80162(9) 0.3765(2) 0.62444(16) 0.0260(5) Uani 1 1 d . . . . .
H14 H 0.826745 0.310649 0.659696 0.031 Uiso 1 1 calc R U . . .
C15 C 0.78393(9) 0.3940(2) 0.53625(16) 0.0244(5) Uani 1 1 d . . . . .
H15 H 0.798575 0.342293 0.512361 0.029 Uiso 1 1 calc R U . . .
C16 C 0.74335(8) 0.4899(2) 0.47884(14) 0.0195(4) Uani 1 1 d . . . . .
C17 C 0.57517(8) 0.4622(2) 0.39963(15) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.57864(10) 0.3432(2) 0.44246(18) 0.0345(6) Uani 1 1 d . . . . .
H18 H 0.583296 0.344847 0.498630 0.041 Uiso 1 1 calc R U . . .
C19 C 0.57529(11) 0.2240(3) 0.4029(2) 0.0475(8) Uani 1 1 d . . . . .
H19 H 0.577254 0.145522 0.431812 0.057 Uiso 1 1 calc R U . . .
C20 C 0.56903(10) 0.2208(3) 0.3205(3) 0.0508(8) Uani 1 1 d . . . . .
H20 H 0.566909 0.139939 0.293733 0.061 Uiso 1 1 calc R U . . .
C21 C 0.56590(10) 0.3363(3) 0.2774(2) 0.0403(7) Uani 1 1 d . . . . .
H21 H 0.561836 0.333257 0.221761 0.048 Uiso 1 1 calc R U . . .
C22 C 0.56878(8) 0.4584(2) 0.31656(16) 0.0271(5) Uani 1 1 d . . . . .
H22 H 0.566410 0.536575 0.286981 0.033 Uiso 1 1 calc R U . . .
B1 B 0.56771(9) 0.7362(2) 0.38955(17) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.554386 0.739200 0.317922 0.026 Uiso 1 1 calc R U . . .
C2 C 0.63557(8) 0.6978(2) 0.47923(14) 0.0193(4) Uani 1 1 d . . . . .
B2 B 0.52334(10) 0.6822(3) 0.41871(18) 0.0248(5) Uani 1 1 d . . . . .
H2A H 0.481109 0.653079 0.366777 0.030 Uiso 1 1 calc R U . . .
B3 B 0.56343(10) 0.5999(3) 0.52441(18) 0.0264(6) Uani 1 1 d . . . . .
H3 H 0.547384 0.516697 0.541918 0.032 Uiso 1 1 calc R U . . .
B4 B 0.63149(10) 0.6038(3) 0.55766(17) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.659251 0.520472 0.594608 0.029 Uiso 1 1 calc R U . . .
B5 B 0.65375(10) 0.7727(3) 0.57880(17) 0.0265(5) Uani 1 1 d . . . . .
H5A H 0.695921 0.801168 0.631665 0.032 Uiso 1 1 calc R U . . .
B6 B 0.61366(10) 0.8554(3) 0.47291(19) 0.0266(5) Uani 1 1 d . . . . .
H6A H 0.629491 0.939090 0.455408 0.032 Uiso 1 1 calc R U . . .
B7 B 0.54447(10) 0.8495(3) 0.4354(2) 0.0291(6) Uani 1 1 d . . . . .
H7A H 0.515796 0.929233 0.393867 0.035 Uiso 1 1 calc R U . . .
B8 B 0.61024(11) 0.7145(3) 0.60836(19) 0.0333(6) Uani 1 1 d . . . . .
H8A H 0.624724 0.705442 0.680385 0.040 Uiso 1 1 calc R U . . .
B9 B 0.59767(11) 0.8712(3) 0.5532(2) 0.0354(7) Uani 1 1 d . . . . .
H9 H 0.603254 0.965112 0.588781 0.042 Uiso 1 1 calc R U . . .
B10 B 0.54237(11) 0.7646(3) 0.5205(2) 0.0333(6) Uani 1 1 d . . . . .
H10 H 0.512613 0.789506 0.535477 0.040 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
Br1 C3 1.906(2) . ?
C1 C17 1.505(3) . ?
C1 B1 1.706(3) . ?
C1 B4 1.706(3) . ?
C1 B3 1.709(3) . ?
C1 B2 1.711(3) . ?
C1 C2 1.821(3) . ?
C3 C4 1.396(3) . ?
C3 C16 1.398(3) . ?
C4 C5 1.431(3) . ?
C4 C9 1.447(3) . ?
C5 C6 1.354(3) . ?
C6 C7 1.402(3) . ?
C7 C8 1.365(3) . ?
C8 C9 1.423(3) . ?
C9 C10 1.431(3) . ?
C10 C11 1.427(3) . ?
C10 C2 1.526(3) . ?
C11 C12 1.436(3) . ?
C11 C16 1.445(3) . ?
C12 C13 1.350(3) . ?
C13 C14 1.414(3) . ?
C14 C15 1.354(3) . ?
C15 C16 1.430(3) . ?
C17 C22 1.383(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.370(4) . ?
C19 C20 1.373(5) . ?
C20 C21 1.370(4) . ?
C21 C22 1.396(3) . ?
B1 B7 1.769(4) . ?
B1 C2 1.770(3) . ?
B1 B2 1.774(3) . ?
B1 B6 1.794(3) . ?
C2 B6 1.702(3) . ?
C2 B5 1.708(3) . ?
C2 B4 1.754(3) . ?
B2 B3 1.761(4) . ?
B2 B10 1.770(4) . ?
B2 B7 1.770(4) . ?
B3 B10 1.768(4) . ?
B3 B8 1.775(4) . ?
B3 B4 1.775(4) . ?
B4 B8 1.773(4) . ?
B4 B5 1.793(4) . ?
B5 B6 1.765(4) . ?
B5 B8 1.769(4) . ?
B5 B9 1.778(4) . ?
B6 B9 1.762(4) . ?
B6 B7 1.785(4) . ?
B7 B10 1.777(4) . ?
B7 B9 1.782(4) . ?
B8 B9 1.787(5) . ?
B8 B10 1.793(4) . ?
B9 B10 1.776(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
C17 C1 B1 119.49(18) . . ?
C17 C1 B4 115.64(17) . . ?
B1 C1 B4 110.72(16) . . ?
C17 C1 B3 122.17(18) . . ?
B1 C1 B3 112.57(17) . . ?
B4 C1 B3 62.63(14) . . ?
C17 C1 B2 124.38(17) . . ?
B1 C1 B2 62.56(13) . . ?
B4 C1 B2 112.96(17) . . ?
B3 C1 B2 61.97(14) . . ?
C17 C1 C2 116.55(16) . . ?
B1 C1 C2 60.16(12) . . ?
B4 C1 C2 59.54(12) . . ?
B3 C1 C2 109.82(16) . . ?
B2 C1 C2 110.35(15) . . ?
C4 C3 C16 122.60(19) . . ?
C4 C3 Br1 118.88(16) . . ?
C16 C3 Br1 118.46(16) . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 C9 118.76(19) . . ?
C5 C4 C9 119.0(2) . . ?
C6 C5 C4 121.9(2) . . ?
C5 C6 C7 119.7(2) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C9 123.4(2) . . ?
C8 C9 C10 124.73(19) . . ?
C8 C9 C4 115.62(18) . . ?
C10 C9 C4 119.63(19) . . ?
C11 C10 C9 118.39(18) . . ?
C11 C10 C2 120.86(18) . . ?
C9 C10 C2 120.62(18) . . ?
C10 C11 C12 124.74(19) . . ?
C10 C11 C16 120.02(19) . . ?
C12 C11 C16 115.21(19) . . ?
C13 C12 C11 123.2(2) . . ?
C12 C13 C14 120.6(2) . . ?
C15 C14 C13 119.2(2) . . ?
C14 C15 C16 121.8(2) . . ?
C3 C16 C15 122.21(19) . . ?
C3 C16 C11 118.38(19) . . ?
C15 C16 C11 119.41(19) . . ?
C22 C17 C18 119.0(2) . . ?
C22 C17 C1 122.3(2) . . ?
C18 C17 C1 118.7(2) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C21 C22 120.5(3) . . ?
C17 C22 C21 119.5(3) . . ?
C1 B1 B7 106.24(17) . . ?
C1 B1 C2 63.14(12) . . ?
B7 B1 C2 106.25(17) . . ?
C1 B1 B2 58.86(13) . . ?
B7 B1 B2 59.95(14) . . ?
C2 B1 B2 109.79(17) . . ?
C1 B1 B6 107.30(17) . . ?
B7 B1 B6 60.15(14) . . ?
C2 B1 B6 57.04(13) . . ?
B2 B1 B6 108.33(18) . . ?
C10 C2 B6 126.20(17) . . ?
C10 C2 B5 125.91(17) . . ?
B6 C2 B5 62.32(15) . . ?
C10 C2 B4 118.55(17) . . ?
B6 C2 B4 110.99(16) . . ?
B5 C2 B4 62.36(14) . . ?
C10 C2 B1 118.74(16) . . ?
B6 C2 B1 62.17(13) . . ?
B5 C2 B1 111.08(16) . . ?
B4 C2 B1 105.59(15) . . ?
C10 C2 C1 117.22(16) . . ?
B6 C2 C1 106.26(15) . . ?
B5 C2 C1 106.65(15) . . ?
B4 C2 C1 56.98(12) . . ?
B1 C2 C1 56.70(12) . . ?
C1 B2 B3 58.97(14) . . ?
C1 B2 B10 106.04(18) . . ?
B3 B2 B10 60.09(15) . . ?
C1 B2 B7 105.97(16) . . ?
B3 B2 B7 108.15(19) . . ?
B10 B2 B7 60.28(16) . . ?
C1 B2 B1 58.59(13) . . ?
B3 B2 B1 106.96(17) . . ?
B10 B2 B1 107.59(18) . . ?
B7 B2 B1 59.87(14) . . ?
C1 B3 B2 59.05(13) . . ?
C1 B3 B10 106.19(18) . . ?
B2 B3 B10 60.20(15) . . ?
C1 B3 B8 106.06(17) . . ?
B2 B3 B8 108.74(19) . . ?
B10 B3 B8 60.79(16) . . ?
C1 B3 B4 58.60(13) . . ?
B2 B3 B4 107.34(17) . . ?
B10 B3 B4 108.10(18) . . ?
B8 B3 B4 59.90(14) . . ?
C1 B4 C2 63.48(13) . . ?
C1 B4 B8 106.30(18) . . ?
C2 B4 B8 106.06(18) . . ?
C1 B4 B3 58.76(14) . . ?
C2 B4 B3 109.88(17) . . ?
B8 B4 B3 60.04(15) . . ?
C1 B4 B5 107.98(17) . . ?
C2 B4 B5 57.57(13) . . ?
B8 B4 B5 59.49(14) . . ?
B3 B4 B5 108.16(18) . . ?
C2 B5 B6 58.66(13) . . ?
C2 B5 B8 108.23(17) . . ?
B6 B5 B8 108.01(18) . . ?
C2 B5 B9 106.85(18) . . ?
B6 B5 B9 59.66(16) . . ?
B8 B5 B9 60.50(16) . . ?
C2 B5 B4 60.07(13) . . ?
B6 B5 B4 106.36(17) . . ?
B8 B5 B4 59.67(15) . . ?
B9 B5 B4 107.08(18) . . ?
C2 B6 B9 107.9(2) . . ?
C2 B6 B5 59.02(14) . . ?
B9 B6 B5 60.55(16) . . ?
C2 B6 B7 108.52(17) . . ?
B9 B6 B7 60.29(15) . . ?
B5 B6 B7 108.64(19) . . ?
C2 B6 B1 60.79(13) . . ?
B9 B6 B1 107.22(18) . . ?
B5 B6 B1 107.43(18) . . ?
B7 B6 B1 59.22(14) . . ?
B1 B7 B2 60.18(13) . . ?
B1 B7 B10 107.49(18) . . ?
B2 B7 B10 59.85(15) . . ?
B1 B7 B9 107.48(18) . . ?
B2 B7 B9 108.0(2) . . ?
B10 B7 B9 59.88(17) . . ?
B1 B7 B6 60.63(14) . . ?
B2 B7 B6 108.89(18) . . ?
B10 B7 B6 107.50(19) . . ?
B9 B7 B6 59.21(15) . . ?
B5 B8 B4 60.83(14) . . ?
B5 B8 B3 109.24(18) . . ?
B4 B8 B3 60.06(15) . . ?
B5 B8 B9 59.99(15) . . ?
B4 B8 B9 107.59(19) . . ?
B3 B8 B9 107.3(2) . . ?
B5 B8 B10 108.1(2) . . ?
B4 B8 B10 107.13(19) . . ?
B3 B8 B10 59.40(15) . . ?
B9 B8 B10 59.50(16) . . ?
B6 B9 B10 108.58(19) . . ?
B6 B9 B5 59.80(15) . . ?
B10 B9 B5 108.5(2) . . ?
B6 B9 B7 60.50(16) . . ?
B10 B9 B7 59.94(16) . . ?
B5 B9 B7 108.21(18) . . ?
B6 B9 B8 107.33(19) . . ?
B10 B9 B8 60.40(17) . . ?
B5 B9 B8 59.51(16) . . ?
B7 B9 B8 107.7(2) . . ?
B3 B10 B2 59.70(15) . . ?
B3 B10 B9 108.13(19) . . ?
B2 B10 B9 108.27(19) . . ?
B3 B10 B7 107.50(18) . . ?
B2 B10 B7 59.86(15) . . ?
B9 B10 B7 60.18(16) . . ?
B3 B10 B8 59.81(16) . . ?
B2 B10 B8 107.56(18) . . ?
B9 B10 B8 60.10(17) . . ?
B7 B10 B8 107.68(18) . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_H-H_208K
_database_code_depnum_ccdc_archive 'CCDC 2425738'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        H-H
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 B10'
_chemical_formula_sum            'C22 H24 B10'
_chemical_formula_weight         396.51

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                   11.912(2)
_cell_length_b                   12.511(2)
_cell_length_c                   14.825(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.261(3)
_cell_angle_gamma                90
_cell_volume                     2180.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    5933
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      208(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17321
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.257
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4980
_reflns_number_gt                3873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+0.0437P] 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         4980
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87846(9) 0.63023(9) 0.37273(8) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.54055(10) 0.81921(10) 0.43825(9) 0.0319(3) Uani 1 1 d . . . . .
H3 H 0.486166 0.817017 0.476735 0.038 Uiso 1 1 calc R U . . .
C4 C 0.64003(10) 0.87808(9) 0.46425(9) 0.0270(3) Uani 1 1 d . . . . .
C5 C 0.65012(11) 0.94751(11) 0.54099(9) 0.0334(3) Uani 1 1 d . . . . .
H5 H 0.593738 0.947160 0.577700 0.040 Uiso 1 1 calc R U . . .
C6 C 0.74007(12) 1.01411(11) 0.56177(10) 0.0368(3) Uani 1 1 d . . . . .
H6 H 0.745939 1.058698 0.612502 0.044 Uiso 1 1 calc R U . . .
C7 C 0.82485(11) 1.01494(10) 0.50534(9) 0.0334(3) Uani 1 1 d . . . . .
H7 H 0.884181 1.063887 0.516904 0.040 Uiso 1 1 calc R U . . .
C8 C 0.82141(10) 0.94549(10) 0.43437(9) 0.0282(3) Uani 1 1 d . . . . .
H8 H 0.880041 0.946587 0.399856 0.034 Uiso 1 1 calc R U . . .
C9 C 0.73027(9) 0.87069(9) 0.41113(8) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.72095(9) 0.79598(9) 0.33764(8) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.61102(10) 0.75468(9) 0.30222(9) 0.0264(3) Uani 1 1 d . . . . .
C12 C 0.58004(10) 0.70782(10) 0.21394(9) 0.0323(3) Uani 1 1 d . . . . .
H12 H 0.633600 0.705232 0.174748 0.039 Uiso 1 1 calc R U . . .
C13 C 0.47435(11) 0.66677(11) 0.18536(10) 0.0395(3) Uani 1 1 d . . . . .
H13 H 0.457457 0.636707 0.127387 0.047 Uiso 1 1 calc R U . . .
C14 C 0.39017(11) 0.66907(12) 0.24216(11) 0.0457(4) Uani 1 1 d . . . . .
H14 H 0.319631 0.637606 0.222989 0.055 Uiso 1 1 calc R U . . .
C15 C 0.41269(11) 0.71736(12) 0.32474(11) 0.0412(4) Uani 1 1 d . . . . .
H15 H 0.356464 0.720148 0.361528 0.049 Uiso 1 1 calc R U . . .
C16 C 0.52136(10) 0.76419(10) 0.35651(9) 0.0301(3) Uani 1 1 d . . . . .
C17 C 0.80931(10) 0.59328(10) 0.44296(9) 0.0286(3) Uani 1 1 d . . . . .
C18 C 0.72722(11) 0.51469(12) 0.42161(10) 0.0415(4) Uani 1 1 d . . . . .
H18 H 0.716272 0.483597 0.363877 0.050 Uiso 1 1 calc R U . . .
C19 C 0.66143(13) 0.48212(14) 0.48554(12) 0.0546(4) Uani 1 1 d . . . . .
H19 H 0.607168 0.428843 0.470649 0.066 Uiso 1 1 calc R U . . .
C20 C 0.67574(14) 0.52785(13) 0.57058(12) 0.0542(4) Uani 1 1 d . . . . .
H20 H 0.630084 0.507237 0.612859 0.065 Uiso 1 1 calc R U . . .
C21 C 0.75797(15) 0.60425(13) 0.59275(11) 0.0544(4) Uani 1 1 d . . . . .
H21 H 0.768835 0.634762 0.650708 0.065 Uiso 1 1 calc R U . . .
C22 C 0.82467(13) 0.63625(11) 0.52995(10) 0.0410(3) Uani 1 1 d . . . . .
H22 H 0.880827 0.687481 0.546302 0.049 Uiso 1 1 calc R U . . .
B1 B 0.94993(11) 0.74926(11) 0.38992(10) 0.0269(3) Uani 1 1 d . . . . .
H1A H 0.954020 0.794318 0.454078 0.032 Uiso 1 1 calc R U . . .
C2 C 0.82669(10) 0.74879(9) 0.30802(8) 0.0248(3) Uani 1 1 d . . . . .
B2 B 1.02343(12) 0.62588(12) 0.38663(12) 0.0336(4) Uani 1 1 d . . . . .
H2A H 1.077299 0.592026 0.447120 0.040 Uiso 1 1 calc R U . . .
B3 B 0.93837(12) 0.54459(12) 0.30491(11) 0.0332(3) Uani 1 1 d . . . . .
H3A H 0.936515 0.457100 0.311905 0.040 Uiso 1 1 calc R U . . .
B4 B 0.81583(12) 0.61993(11) 0.26076(10) 0.0277(3) Uani 1 1 d . . . . .
H4A H 0.732774 0.580853 0.241073 0.033 Uiso 1 1 calc R U . . .
B5 B 0.85749(12) 0.73293(12) 0.20051(10) 0.0313(3) Uani 1 1 d . . . . .
H5A H 0.803483 0.766497 0.139966 0.038 Uiso 1 1 calc R U . . .
B6 B 0.94259(12) 0.81418(12) 0.28189(10) 0.0306(3) Uani 1 1 d . . . . .
H6A H 0.945165 0.901678 0.275176 0.037 Uiso 1 1 calc R U . . .
B7 B 1.06499(12) 0.73981(12) 0.32879(12) 0.0355(4) Uani 1 1 d . . . . .
H7A H 1.146628 0.779875 0.352418 0.043 Uiso 1 1 calc R U . . .
B8 B 0.92720(13) 0.60794(13) 0.19671(11) 0.0355(4) Uani 1 1 d . . . . .
H8A H 0.917796 0.561014 0.133185 0.043 Uiso 1 1 calc R U . . .
B9 B 1.00811(13) 0.72784(13) 0.21086(12) 0.0381(4) Uani 1 1 d . . . . .
H9A H 1.053000 0.758902 0.157072 0.046 Uiso 1 1 calc R U . . .
B10 B 1.05737(13) 0.61281(13) 0.27447(12) 0.0380(4) Uani 1 1 d . . . . .
H10A H 1.133789 0.569905 0.261514 0.046 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 C17 1.5008(17) . ?
C1 B3 1.7027(18) . ?
C1 B2 1.7069(18) . ?
C1 B4 1.7119(19) . ?
C1 B1 1.7139(18) . ?
C1 C2 1.8194(17) . ?
C3 C16 1.3804(18) . ?
C3 C4 1.3958(17) . ?
C4 C5 1.4210(18) . ?
C4 C9 1.4341(16) . ?
C5 C6 1.3532(19) . ?
C6 C7 1.4113(18) . ?
C7 C8 1.3600(17) . ?
C8 C9 1.4328(16) . ?
C9 C10 1.4262(17) . ?
C10 C11 1.4270(16) . ?
C10 C2 1.5186(16) . ?
C11 C12 1.4273(18) . ?
C11 C16 1.4420(17) . ?
C12 C13 1.3627(18) . ?
C13 C14 1.410(2) . ?
C14 C15 1.353(2) . ?
C15 C16 1.4299(18) . ?
C17 C22 1.3818(18) . ?
C17 C18 1.3869(18) . ?
C18 C19 1.385(2) . ?
C19 C20 1.370(2) . ?
C20 C21 1.370(2) . ?
C21 C22 1.377(2) . ?
B1 C2 1.7481(18) . ?
B1 B7 1.765(2) . ?
B1 B2 1.779(2) . ?
B1 B6 1.785(2) . ?
C2 B6 1.7022(18) . ?
C2 B5 1.7036(19) . ?
C2 B4 1.7543(18) . ?
B2 B3 1.770(2) . ?
B2 B7 1.775(2) . ?
B2 B10 1.781(2) . ?
B3 B4 1.772(2) . ?
B3 B10 1.774(2) . ?
B3 B8 1.775(2) . ?
B4 B8 1.758(2) . ?
B4 B5 1.785(2) . ?
B5 B6 1.767(2) . ?
B5 B8 1.776(2) . ?
B5 B9 1.777(2) . ?
B6 B7 1.774(2) . ?
B6 B9 1.775(2) . ?
B7 B9 1.777(2) . ?
B7 B10 1.777(2) . ?
B8 B9 1.777(2) . ?
B8 B10 1.778(2) . ?
B9 B10 1.768(2) . ?

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
C17 C1 B3 123.02(10) . . ?
C17 C1 B2 124.34(11) . . ?
B3 C1 B2 62.56(8) . . ?
C17 C1 B4 116.57(10) . . ?
B3 C1 B4 62.52(8) . . ?
B2 C1 B4 112.91(10) . . ?
C17 C1 B1 118.66(10) . . ?
B3 C1 B1 112.90(9) . . ?
B2 C1 B1 62.68(8) . . ?
B4 C1 B1 109.76(10) . . ?
C17 C1 C2 116.08(9) . . ?
B3 C1 C2 109.89(10) . . ?
B2 C1 C2 109.89(9) . . ?
B4 C1 C2 59.48(7) . . ?
B1 C1 C2 59.22(7) . . ?
C16 C3 C4 121.25(11) . . ?
C3 C4 C5 120.15(11) . . ?
C3 C4 C9 119.50(11) . . ?
C5 C4 C9 120.32(11) . . ?
C6 C5 C4 121.36(12) . . ?
C5 C6 C7 119.05(12) . . ?
C8 C7 C6 121.23(12) . . ?
C7 C8 C9 122.05(12) . . ?
C10 C9 C8 125.07(11) . . ?
C10 C9 C4 119.25(10) . . ?
C8 C9 C4 115.58(11) . . ?
C9 C10 C11 118.19(10) . . ?
C9 C10 C2 120.63(10) . . ?
C11 C10 C2 120.51(10) . . ?
C10 C11 C12 124.93(11) . . ?
C10 C11 C16 118.88(11) . . ?
C12 C11 C16 116.12(11) . . ?
C13 C12 C11 121.97(13) . . ?
C12 C13 C14 121.14(14) . . ?
C15 C14 C13 119.55(12) . . ?
C14 C15 C16 121.22(14) . . ?
C3 C16 C15 120.45(12) . . ?
C3 C16 C11 119.88(11) . . ?
C15 C16 C11 119.67(13) . . ?
C22 C17 C18 118.13(12) . . ?
C22 C17 C1 121.50(11) . . ?
C18 C17 C1 120.37(12) . . ?
C19 C18 C17 120.55(14) . . ?
C20 C19 C18 120.44(15) . . ?
C19 C20 C21 119.36(15) . . ?
C20 C21 C22 120.57(16) . . ?
C21 C22 C17 120.91(14) . . ?
C1 B1 C2 63.40(7) . . ?
C1 B1 B7 105.89(10) . . ?
C2 B1 B7 106.14(10) . . ?
C1 B1 B2 58.47(8) . . ?
C2 B1 B2 109.88(10) . . ?
B7 B1 B2 60.10(8) . . ?
C1 B1 B6 108.09(10) . . ?
C2 B1 B6 57.59(7) . . ?
B7 B1 B6 59.98(9) . . ?
B2 B1 B6 108.87(11) . . ?
C10 C2 B6 128.30(10) . . ?
C10 C2 B5 129.00(10) . . ?
B6 C2 B5 62.51(8) . . ?
C10 C2 B1 116.15(10) . . ?
B6 C2 B1 62.30(8) . . ?
B5 C2 B1 111.53(9) . . ?
C10 C2 B4 117.48(9) . . ?
B6 C2 B4 111.18(9) . . ?
B5 C2 B4 62.13(8) . . ?
B1 C2 B4 106.28(9) . . ?
C10 C2 C1 113.01(9) . . ?
B6 C2 C1 107.06(9) . . ?
B5 C2 C1 107.02(9) . . ?
B1 C2 C1 57.38(7) . . ?
B4 C2 C1 57.21(7) . . ?
C1 B2 B3 58.61(8) . . ?
C1 B2 B7 105.76(10) . . ?
B3 B2 B7 107.71(12) . . ?
C1 B2 B1 58.86(7) . . ?
B3 B2 B1 106.69(10) . . ?
B7 B2 B1 59.54(8) . . ?
C1 B2 B10 105.51(11) . . ?
B3 B2 B10 59.94(9) . . ?
B7 B2 B10 59.98(9) . . ?
B1 B2 B10 106.97(11) . . ?
C1 B3 B2 58.83(8) . . ?
C1 B3 B4 58.99(8) . . ?
B2 B3 B4 107.10(10) . . ?
C1 B3 B10 105.99(10) . . ?
B2 B3 B10 60.32(9) . . ?
B4 B3 B10 107.13(11) . . ?
C1 B3 B8 105.97(10) . . ?
B2 B3 B8 108.26(11) . . ?
B4 B3 B8 59.42(8) . . ?
B10 B3 B8 60.13(9) . . ?
C1 B4 C2 63.31(7) . . ?
C1 B4 B8 106.33(10) . . ?
C2 B4 B8 106.29(9) . . ?
C1 B4 B3 58.49(8) . . ?
C2 B4 B3 109.75(10) . . ?
B8 B4 B3 60.37(9) . . ?
C1 B4 B5 108.23(10) . . ?
C2 B4 B5 57.54(8) . . ?
B8 B4 B5 60.16(8) . . ?
B3 B4 B5 109.10(10) . . ?
C2 B5 B6 58.70(8) . . ?
C2 B5 B8 107.73(11) . . ?
B6 B5 B8 107.96(11) . . ?
C2 B5 B9 106.85(11) . . ?
B6 B5 B9 60.09(8) . . ?
B8 B5 B9 60.02(9) . . ?
C2 B5 B4 60.33(8) . . ?
B6 B5 B4 106.81(10) . . ?
B8 B5 B4 59.17(8) . . ?
B9 B5 B4 106.66(11) . . ?
C2 B6 B5 58.78(8) . . ?
C2 B6 B7 107.71(10) . . ?
B5 B6 B7 108.11(10) . . ?
C2 B6 B9 107.02(10) . . ?
B5 B6 B9 60.23(9) . . ?
B7 B6 B9 60.08(9) . . ?
C2 B6 B1 60.11(7) . . ?
B5 B6 B1 106.90(10) . . ?
B7 B6 B1 59.43(8) . . ?
B9 B6 B1 107.02(11) . . ?
B1 B7 B6 60.59(8) . . ?
B1 B7 B2 60.36(8) . . ?
B6 B7 B2 109.57(10) . . ?
B1 B7 B9 107.83(10) . . ?
B6 B7 B9 59.97(9) . . ?
B2 B7 B9 108.42(11) . . ?
B1 B7 B10 107.78(10) . . ?
B6 B7 B10 108.20(11) . . ?
B2 B7 B10 60.19(9) . . ?
B9 B7 B10 59.68(9) . . ?
B4 B8 B3 60.21(8) . . ?
B4 B8 B5 60.67(8) . . ?
B3 B8 B5 109.39(10) . . ?
B4 B8 B9 107.84(10) . . ?
B3 B8 B9 108.05(11) . . ?
B5 B8 B9 60.03(9) . . ?
B4 B8 B10 107.58(11) . . ?
B3 B8 B10 59.91(9) . . ?
B5 B8 B10 108.23(11) . . ?
B9 B8 B10 59.65(9) . . ?
B10 B9 B6 108.59(12) . . ?
B10 B9 B7 60.17(9) . . ?
B6 B9 B7 59.95(9) . . ?
B10 B9 B8 60.20(10) . . ?
B6 B9 B8 107.57(10) . . ?
B7 B9 B8 107.52(12) . . ?
B10 B9 B5 108.60(11) . . ?
B6 B9 B5 59.67(8) . . ?
B7 B9 B5 107.56(11) . . ?
B8 B9 B5 59.95(8) . . ?
B9 B10 B3 108.48(11) . . ?
B9 B10 B7 60.15(10) . . ?
B3 B10 B7 107.43(10) . . ?
B9 B10 B8 60.14(9) . . ?
B3 B10 B8 59.96(9) . . ?
B7 B10 B8 107.46(11) . . ?
B9 B10 B2 108.51(11) . . ?
B3 B10 B2 59.73(8) . . ?
B7 B10 B2 59.83(9) . . ?
B8 B10 B2 107.65(10) . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.037


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_H-H_243K
_database_code_depnum_ccdc_archive 'CCDC 2425739'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        H-H
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 B10'
_chemical_formula_sum            'C22 H24 B10'
_chemical_formula_weight         396.51

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                   11.910(3)
_cell_length_b                   12.514(3)
_cell_length_c                   14.838(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.142(3)
_cell_angle_gamma                90
_cell_volume                     2183.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    5774
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17258
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4922
_reflns_number_gt                3818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.2235P] 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         4922
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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 0.87835(10) 0.63045(10) 0.37262(9) 0.0300(3) Uani 1 1 d . . . . .
C3 C 0.54075(11) 0.81937(11) 0.43824(10) 0.0370(3) Uani 1 1 d . . . . .
H3 H 0.486325 0.817167 0.476745 0.044 Uiso 1 1 calc R U . . .
C4 C 0.64002(11) 0.87811(10) 0.46405(9) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.65016(13) 0.94736(11) 0.54075(10) 0.0394(3) Uani 1 1 d . . . . .
H5 H 0.593731 0.947031 0.577469 0.047 Uiso 1 1 calc R U . . .
C6 C 0.73998(13) 1.01368(12) 0.56147(10) 0.0428(4) Uani 1 1 d . . . . .
H6 H 0.745830 1.058215 0.612177 0.051 Uiso 1 1 calc R U . . .
C7 C 0.82472(12) 1.01439(11) 0.50515(10) 0.0389(3) Uani 1 1 d . . . . .
H7 H 0.884187 1.063149 0.516791 0.047 Uiso 1 1 calc R U . . .
C8 C 0.82126(11) 0.94529(10) 0.43420(9) 0.0323(3) Uani 1 1 d . . . . .
H8 H 0.879853 0.946483 0.399580 0.039 Uiso 1 1 calc R U . . .
C9 C 0.73040(10) 0.87087(10) 0.41115(9) 0.0280(3) Uani 1 1 d . . . . .
C10 C 0.72101(10) 0.79616(10) 0.33767(8) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.61120(11) 0.75491(10) 0.30244(9) 0.0306(3) Uani 1 1 d . . . . .
C12 C 0.58020(12) 0.70791(11) 0.21440(10) 0.0373(3) Uani 1 1 d . . . . .
H12 H 0.633879 0.705110 0.175277 0.045 Uiso 1 1 calc R U . . .
C13 C 0.47483(13) 0.66709(12) 0.18581(11) 0.0459(4) Uani 1 1 d . . . . .
H13 H 0.458031 0.637249 0.127834 0.055 Uiso 1 1 calc R U . . .
C14 C 0.39079(13) 0.66925(13) 0.24250(12) 0.0527(4) Uani 1 1 d . . . . .
H14 H 0.320299 0.637749 0.223445 0.063 Uiso 1 1 calc R U . . .
C15 C 0.41325(12) 0.71743(13) 0.32482(12) 0.0477(4) Uani 1 1 d . . . . .
H15 H 0.356989 0.720116 0.361635 0.057 Uiso 1 1 calc R U . . .
C16 C 0.52165(11) 0.76434(11) 0.35651(10) 0.0347(3) Uani 1 1 d . . . . .
C17 C 0.80957(11) 0.59345(10) 0.44293(9) 0.0326(3) Uani 1 1 d . . . . .
C18 C 0.72761(13) 0.51525(13) 0.42181(11) 0.0480(4) Uani 1 1 d . . . . .
H18 H 0.716680 0.484228 0.364122 0.058 Uiso 1 1 calc R U . . .
C19 C 0.66183(16) 0.48272(16) 0.48545(13) 0.0636(5) Uani 1 1 d . . . . .
H19 H 0.607358 0.429677 0.470499 0.076 Uiso 1 1 calc R U . . .
C20 C 0.67637(17) 0.52812(15) 0.57037(14) 0.0631(5) Uani 1 1 d . . . . .
H20 H 0.630736 0.507328 0.612649 0.076 Uiso 1 1 calc R U . . .
C21 C 0.75839(18) 0.60423(14) 0.59270(12) 0.0618(5) Uani 1 1 d . . . . .
H21 H 0.769340 0.634530 0.650663 0.074 Uiso 1 1 calc R U . . .
C22 C 0.82486(15) 0.63621(13) 0.52971(11) 0.0479(4) Uani 1 1 d . . . . .
H22 H 0.880974 0.687467 0.545924 0.057 Uiso 1 1 calc R U . . .
B1 B 0.94981(12) 0.74929(12) 0.38962(11) 0.0311(3) Uani 1 1 d . . . . .
H1A H 0.953978 0.794348 0.453723 0.037 Uiso 1 1 calc R U . . .
C2 C 0.82661(11) 0.74893(10) 0.30831(9) 0.0284(3) Uani 1 1 d . . . . .
B2 B 1.02295(13) 0.62634(13) 0.38646(12) 0.0384(4) Uani 1 1 d . . . . .
H2A H 1.076606 0.592611 0.446955 0.046 Uiso 1 1 calc R U . . .
B3 B 0.93855(13) 0.54503(13) 0.30492(12) 0.0384(4) Uani 1 1 d . . . . .
H3A H 0.937000 0.457555 0.311915 0.046 Uiso 1 1 calc R U . . .
B4 B 0.81595(13) 0.62016(12) 0.26111(10) 0.0326(3) Uani 1 1 d . . . . .
H4A H 0.732919 0.581076 0.241594 0.039 Uiso 1 1 calc R U . . .
B5 B 0.85723(14) 0.73287(13) 0.20074(11) 0.0364(4) Uani 1 1 d . . . . .
H5A H 0.803168 0.766207 0.140272 0.044 Uiso 1 1 calc R U . . .
B6 B 0.94227(13) 0.81424(13) 0.28185(11) 0.0352(4) Uani 1 1 d . . . . .
H6A H 0.944690 0.901700 0.274989 0.042 Uiso 1 1 calc R U . . .
B7 B 1.06481(14) 0.74011(14) 0.32868(13) 0.0412(4) Uani 1 1 d . . . . .
H7A H 1.146423 0.780176 0.352161 0.049 Uiso 1 1 calc R U . . .
B8 B 0.92733(14) 0.60809(14) 0.19714(12) 0.0410(4) Uani 1 1 d . . . . .
H8A H 0.918104 0.561087 0.133750 0.049 Uiso 1 1 calc R U . . .
B9 B 1.00779(15) 0.72786(15) 0.21126(13) 0.0434(4) Uani 1 1 d . . . . .
H9A H 1.052751 0.758968 0.157510 0.052 Uiso 1 1 calc R U . . .
B10 B 1.05688(14) 0.61320(14) 0.27438(13) 0.0438(4) Uani 1 1 d . . . . .
H10A H 1.133285 0.570345 0.261248 0.053 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 C17 1.4985(18) . ?
C1 B3 1.701(2) . ?
C1 B2 1.702(2) . ?
C1 B4 1.708(2) . ?
C1 B1 1.7122(19) . ?
C1 C2 1.8171(18) . ?
C3 C16 1.382(2) . ?
C3 C4 1.3932(19) . ?
C4 C5 1.4202(19) . ?
C4 C9 1.4323(17) . ?
C5 C6 1.350(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.3580(19) . ?
C8 C9 1.4275(18) . ?
C9 C10 1.4272(18) . ?
C10 C11 1.4258(17) . ?
C10 C2 1.5150(17) . ?
C11 C12 1.4267(19) . ?
C11 C16 1.4378(18) . ?
C12 C13 1.359(2) . ?
C13 C14 1.406(2) . ?
C14 C15 1.350(2) . ?
C15 C16 1.4281(19) . ?
C17 C22 1.379(2) . ?
C17 C18 1.383(2) . ?
C18 C19 1.381(2) . ?
C19 C20 1.368(3) . ?
C20 C21 1.367(3) . ?
C21 C22 1.377(2) . ?
B1 C2 1.745(2) . ?
B1 B7 1.761(2) . ?
B1 B2 1.772(2) . ?
B1 B6 1.783(2) . ?
C2 B6 1.7004(19) . ?
C2 B5 1.705(2) . ?
C2 B4 1.7535(19) . ?
B2 B3 1.767(2) . ?
B2 B7 1.774(3) . ?
B2 B10 1.780(3) . ?
B3 B10 1.767(2) . ?
B3 B8 1.769(3) . ?
B3 B4 1.771(2) . ?
B4 B8 1.756(2) . ?
B4 B5 1.781(2) . ?
B5 B6 1.767(2) . ?
B5 B8 1.776(2) . ?
B5 B9 1.776(2) . ?
B6 B9 1.770(2) . ?
B6 B7 1.775(2) . ?
B7 B9 1.773(3) . ?
B7 B10 1.777(2) . ?
B8 B10 1.771(3) . ?
B8 B9 1.773(2) . ?
B9 B10 1.762(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
C17 C1 B3 123.03(11) . . ?
C17 C1 B2 124.13(12) . . ?
B3 C1 B2 62.56(9) . . ?
C17 C1 B4 116.70(11) . . ?
B3 C1 B4 62.61(9) . . ?
B2 C1 B4 113.01(11) . . ?
C17 C1 B1 118.67(11) . . ?
B3 C1 B1 112.74(10) . . ?
B2 C1 B1 62.54(9) . . ?
B4 C1 B1 109.75(10) . . ?
C17 C1 C2 116.13(10) . . ?
B3 C1 C2 110.01(10) . . ?
B2 C1 C2 109.89(10) . . ?
B4 C1 C2 59.57(8) . . ?
B1 C1 C2 59.19(8) . . ?
C16 C3 C4 121.23(12) . . ?
C3 C4 C5 120.17(12) . . ?
C3 C4 C9 119.66(12) . . ?
C5 C4 C9 120.14(12) . . ?
C6 C5 C4 121.40(13) . . ?
C5 C6 C7 119.02(13) . . ?
C8 C7 C6 121.30(13) . . ?
C7 C8 C9 121.98(13) . . ?
C10 C9 C8 125.08(12) . . ?
C10 C9 C4 119.05(11) . . ?
C8 C9 C4 115.76(12) . . ?
C11 C10 C9 118.25(11) . . ?
C11 C10 C2 120.55(11) . . ?
C9 C10 C2 120.49(11) . . ?
C10 C11 C12 125.02(12) . . ?
C10 C11 C16 118.96(12) . . ?
C12 C11 C16 115.96(12) . . ?
C13 C12 C11 122.18(14) . . ?
C12 C13 C14 121.05(15) . . ?
C15 C14 C13 119.48(14) . . ?
C14 C15 C16 121.35(15) . . ?
C3 C16 C15 120.53(14) . . ?
C3 C16 C11 119.83(12) . . ?
C15 C16 C11 119.64(14) . . ?
C22 C17 C18 118.03(14) . . ?
C22 C17 C1 121.62(13) . . ?
C18 C17 C1 120.35(13) . . ?
C19 C18 C17 120.71(16) . . ?
C20 C19 C18 120.33(17) . . ?
C21 C20 C19 119.58(16) . . ?
C20 C21 C22 120.26(17) . . ?
C21 C22 C17 121.07(15) . . ?
C1 B1 C2 63.40(8) . . ?
C1 B1 B7 106.06(10) . . ?
C2 B1 B7 106.37(11) . . ?
C1 B1 B2 58.46(8) . . ?
C2 B1 B2 110.01(11) . . ?
B7 B1 B2 60.27(9) . . ?
C1 B1 B6 108.10(10) . . ?
C2 B1 B6 57.61(8) . . ?
B7 B1 B6 60.11(9) . . ?
B2 B1 B6 109.08(11) . . ?
C10 C2 B6 128.23(11) . . ?
C10 C2 B5 128.76(11) . . ?
B6 C2 B5 62.54(9) . . ?
C10 C2 B1 116.44(10) . . ?
B6 C2 B1 62.32(9) . . ?
B5 C2 B1 111.48(10) . . ?
C10 C2 B4 117.56(10) . . ?
B6 C2 B4 111.07(10) . . ?
B5 C2 B4 62.00(9) . . ?
B1 C2 B4 106.15(10) . . ?
C10 C2 C1 113.27(9) . . ?
B6 C2 C1 107.09(9) . . ?
B5 C2 C1 106.88(10) . . ?
B1 C2 C1 57.41(7) . . ?
B4 C2 C1 57.11(8) . . ?
C1 B2 B3 58.69(8) . . ?
C1 B2 B1 59.00(8) . . ?
B3 B2 B1 106.83(11) . . ?
C1 B2 B7 105.90(11) . . ?
B3 B2 B7 107.71(13) . . ?
B1 B2 B7 59.54(9) . . ?
C1 B2 B10 105.40(12) . . ?
B3 B2 B10 59.75(10) . . ?
B1 B2 B10 106.88(12) . . ?
B7 B2 B10 59.98(10) . . ?
C1 B3 B10 106.03(11) . . ?
C1 B3 B2 58.75(8) . . ?
B10 B3 B2 60.50(10) . . ?
C1 B3 B8 105.96(11) . . ?
B10 B3 B8 60.10(10) . . ?
B2 B3 B8 108.36(12) . . ?
C1 B3 B4 58.87(8) . . ?
B10 B3 B4 107.10(12) . . ?
B2 B3 B4 106.96(11) . . ?
B8 B3 B4 59.47(9) . . ?
C1 B4 C2 63.32(8) . . ?
C1 B4 B8 106.28(11) . . ?
C2 B4 B8 106.37(10) . . ?
C1 B4 B3 58.52(8) . . ?
C2 B4 B3 109.76(10) . . ?
B8 B4 B3 60.21(10) . . ?
C1 B4 B5 108.37(11) . . ?
C2 B4 B5 57.65(8) . . ?
B8 B4 B5 60.25(9) . . ?
B3 B4 B5 109.12(11) . . ?
C2 B5 B6 58.61(8) . . ?
C2 B5 B8 107.66(12) . . ?
B6 B5 B8 107.81(12) . . ?
C2 B5 B9 106.56(11) . . ?
B6 B5 B9 59.95(9) . . ?
B8 B5 B9 59.91(9) . . ?
C2 B5 B4 60.35(8) . . ?
B6 B5 B4 106.73(11) . . ?
B8 B5 B4 59.16(9) . . ?
B9 B5 B4 106.46(12) . . ?
C2 B6 B5 58.84(8) . . ?
C2 B6 B9 107.00(11) . . ?
B5 B6 B9 60.27(9) . . ?
C2 B6 B7 107.71(11) . . ?
B5 B6 B7 108.18(12) . . ?
B9 B6 B7 60.01(10) . . ?
C2 B6 B1 60.08(8) . . ?
B5 B6 B1 106.84(11) . . ?
B9 B6 B1 106.74(12) . . ?
B7 B6 B1 59.32(9) . . ?
B1 B7 B9 107.61(11) . . ?
B1 B7 B2 60.19(9) . . ?
B9 B7 B2 108.20(12) . . ?
B1 B7 B6 60.57(9) . . ?
B9 B7 B6 59.86(10) . . ?
B2 B7 B6 109.38(11) . . ?
B1 B7 B10 107.55(11) . . ?
B9 B7 B10 59.51(10) . . ?
B2 B7 B10 60.19(10) . . ?
B6 B7 B10 107.97(12) . . ?
B4 B8 B3 60.32(9) . . ?
B4 B8 B10 107.61(12) . . ?
B3 B8 B10 59.89(10) . . ?
B4 B8 B9 107.69(11) . . ?
B3 B8 B9 107.97(12) . . ?
B10 B8 B9 59.61(10) . . ?
B4 B8 B5 60.59(9) . . ?
B3 B8 B5 109.48(11) . . ?
B10 B8 B5 108.32(12) . . ?
B9 B8 B5 60.06(10) . . ?
B10 B9 B6 108.85(12) . . ?
B10 B9 B7 60.34(10) . . ?
B6 B9 B7 60.12(9) . . ?
B10 B9 B8 60.13(10) . . ?
B6 B9 B8 107.77(11) . . ?
B7 B9 B8 107.73(13) . . ?
B10 B9 B5 108.70(12) . . ?
B6 B9 B5 59.78(9) . . ?
B7 B9 B5 107.88(11) . . ?
B8 B9 B5 60.03(9) . . ?
B9 B10 B3 108.59(12) . . ?
B9 B10 B8 60.26(10) . . ?
B3 B10 B8 60.01(10) . . ?
B9 B10 B7 60.15(10) . . ?
B3 B10 B7 107.60(11) . . ?
B8 B10 B7 107.69(12) . . ?
B9 B10 B2 108.42(12) . . ?
B3 B10 B2 59.76(9) . . ?
B8 B10 B2 107.70(11) . . ?
B7 B10 B2 59.83(10) . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.035


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_T-T
_database_code_depnum_ccdc_archive 'CCDC 2411828'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Yuhara'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        T-T
_chemical_name_common            T-T
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 B10 S2'
_chemical_formula_sum            'C30 H28 B10 S2'
_chemical_formula_weight         560.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.075(4)
_cell_length_b                   19.436(8)
_cell_length_c                   13.485(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.585(7)
_cell_angle_gamma                90
_cell_volume                     2877(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7887
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            23165
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6496
_reflns_number_gt                4684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+0.8193P] 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         6496
_refine_ls_number_parameters     368
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.102
_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
C3B C 0.9109(7) 0.6652(3) 0.5418(5) 0.0381(3) Uani 0.453(2) 1 d D . P A 2
H3B H 0.895293 0.696874 0.590222 0.046 Uiso 0.453(2) 1 calc R U P A 2
S2 S 0.83805(7) 0.87874(4) 0.53654(6) 0.0369(2) Uani 1 1 d . . . . .
C1 C 0.4539(2) 0.68940(13) 0.7859(2) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.4375(2) 0.60025(14) 0.7433(2) 0.0244(6) Uani 1 1 d . . . . .
S1B S 0.89259(19) 0.56219(10) 0.42284(14) 0.0381(3) Uani 0.453(2) 1 d D . P A 2
C2B C 1.0145(5) 0.6693(3) 0.4831(5) 0.0381(3) Uani 0.453(2) 1 d D . P A 2
H2B H 1.073618 0.703512 0.490249 0.046 Uiso 0.453(2) 1 calc R U P A 2
C2A C 1.0088(4) 0.5970(2) 0.4257(4) 0.0381(3) Uani 0.547(2) 1 d D . P A 1
H2A H 1.060195 0.576998 0.384594 0.046 Uiso 0.547(2) 1 calc R U P A 1
C3A C 0.9008(5) 0.5624(2) 0.4589(4) 0.0381(3) Uani 0.547(2) 1 d D . P A 1
H3A H 0.877487 0.517184 0.444363 0.046 Uiso 0.547(2) 1 calc R U P A 1
C1B C 1.0115(4) 0.6154(2) 0.4164(4) 0.0381(3) Uani 0.453(2) 1 d D . P A 2
H1B H 1.068727 0.609050 0.372588 0.046 Uiso 0.453(2) 1 calc R U P A 2
C1A C 1.0220(4) 0.6621(2) 0.4639(3) 0.0381(3) Uani 0.547(2) 1 d D . P A 1
H1A H 1.084955 0.691485 0.452568 0.046 Uiso 0.547(2) 1 calc R U P A 1
S1A S 0.91227(17) 0.68364(8) 0.53379(13) 0.0381(3) Uani 0.547(2) 1 d D . P A 1
C4 C 0.8403(3) 0.60771(11) 0.5145(2) 0.0381(3) Uani 1 1 d D . . . .
C5 C 0.7328(2) 0.59053(14) 0.5653(2) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.6136(2) 0.59539(13) 0.5157(2) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.5921(3) 0.60664(14) 0.4100(2) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.657688 0.614719 0.375014 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4775(3) 0.60570(14) 0.3600(2) 0.0298(7) Uani 1 1 d . . . . .
H8 H 0.465247 0.612705 0.291200 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3772(3) 0.59419(14) 0.4117(2) 0.0299(7) Uani 1 1 d . . . . .
H9 H 0.299315 0.591474 0.376397 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3927(2) 0.58702(13) 0.5125(2) 0.0257(6) Uani 1 1 d . . . . .
H10 H 0.324383 0.581146 0.544928 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5105(2) 0.58815(13) 0.5711(2) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.5316(2) 0.57912(13) 0.6762(2) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.6497(2) 0.55648(13) 0.7191(2) 0.0228(6) Uani 1 1 d . . . . .
C14 C 0.6730(3) 0.52078(13) 0.8122(2) 0.0253(6) Uani 1 1 d . . . . .
H14 H 0.608365 0.511572 0.847692 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7869(3) 0.49978(14) 0.8506(2) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.798246 0.475472 0.910509 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8881(3) 0.51459(15) 0.8003(2) 0.0306(7) Uani 1 1 d . . . . .
H16 H 0.966247 0.502468 0.828909 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8709(2) 0.54655(15) 0.7100(2) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.937818 0.556057 0.677268 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7519(2) 0.56591(14) 0.6642(2) 0.0245(6) Uani 1 1 d . . . . .
C19 C 0.5570(2) 0.72982(13) 0.75317(19) 0.0211(6) Uani 1 1 d . . . . .
C20 C 0.5389(3) 0.77168(15) 0.6689(2) 0.0296(6) Uani 1 1 d . . . . .
H20 H 0.461215 0.775903 0.633525 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6355(3) 0.80724(16) 0.6369(2) 0.0317(7) Uani 1 1 d . . . . .
H21 H 0.621052 0.835436 0.580839 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7531(2) 0.80163(14) 0.6867(2) 0.0239(6) Uani 1 1 d . . . . .
C23 C 0.7693(3) 0.76255(15) 0.7740(2) 0.0316(7) Uani 1 1 d . . . . .
H23 H 0.846242 0.759669 0.810920 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6732(3) 0.72809(15) 0.8065(2) 0.0316(7) Uani 1 1 d . . . . .
H24 H 0.686398 0.703029 0.865739 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8578(2) 0.83175(14) 0.6459(2) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.9798(3) 0.82049(15) 0.6761(2) 0.0292(6) Uani 1 1 d . . . . .
H26 H 1.009780 0.797132 0.734368 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0552(3) 0.84846(16) 0.6085(2) 0.0353(7) Uani 1 1 d . . . . .
H27 H 1.139621 0.844454 0.616926 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9907(3) 0.88146(17) 0.5308(2) 0.0373(8) Uani 1 1 d . . . . .
H28 H 1.025522 0.903156 0.480049 0.045 Uiso 1 1 calc R U . . .
B1 B 0.3356(3) 0.66526(16) 0.6971(3) 0.0271(7) Uani 1 1 d . . . . .
H1C H 0.329589 0.682537 0.618952 0.033 Uiso 1 1 calc R U . . .
B2 B 0.4907(3) 0.62340(16) 0.8678(2) 0.0240(7) Uani 1 1 d . . . . .
H2C H 0.585439 0.613306 0.900222 0.029 Uiso 1 1 calc R U . . .
B3 B 0.2857(3) 0.58161(17) 0.7305(3) 0.0294(7) Uani 1 1 d . . . . .
H3C H 0.243768 0.544536 0.674636 0.035 Uiso 1 1 calc R U . . .
B4 B 0.3841(3) 0.55515(17) 0.8380(2) 0.0278(7) Uani 1 1 d . . . . .
H4C H 0.407405 0.500817 0.853263 0.033 Uiso 1 1 calc R U . . .
B5 B 0.3141(3) 0.72364(17) 0.7937(2) 0.0274(7) Uani 1 1 d . . . . .
H5C H 0.290820 0.777947 0.778157 0.033 Uiso 1 1 calc R U . . .
B6 B 0.3670(3) 0.61435(17) 0.9364(3) 0.0299(7) Uani 1 1 d . . . . .
H6C H 0.379483 0.597682 1.015031 0.036 Uiso 1 1 calc R U . . .
B7 B 0.2066(3) 0.65669(18) 0.7616(3) 0.0322(8) Uani 1 1 d . . . . .
H7C H 0.113648 0.667778 0.725552 0.039 Uiso 1 1 calc R U . . .
B8 B 0.2554(3) 0.67629(18) 0.8900(3) 0.0325(8) Uani 1 1 d . . . . .
H8C H 0.194071 0.699748 0.938252 0.039 Uiso 1 1 calc R U . . .
B9 B 0.2377(3) 0.58960(18) 0.8505(3) 0.0334(8) Uani 1 1 d . . . . .
H9C H 0.164635 0.557313 0.873390 0.040 Uiso 1 1 calc R U . . .
B10 B 0.4123(3) 0.69776(16) 0.9016(2) 0.0261(7) Uani 1 1 d . . . . .
H10C H 0.453667 0.735197 0.957146 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3B C4 1.386(6) . ?
C3B C2B 1.479(9) . ?
C3B H3B 0.9300 . ?
S2 C28 1.703(3) . ?
S2 C25 1.724(3) . ?
C1 C19 1.500(4) . ?
C1 B10 1.692(4) . ?
C1 B5 1.701(4) . ?
C1 B2 1.707(4) . ?
C1 B1 1.719(4) . ?
C1 C2 1.827(4) . ?
C2 C12 1.524(4) . ?
C2 B3 1.707(4) . ?
C2 B4 1.717(4) . ?
C2 B1 1.753(4) . ?
C2 B2 1.763(4) . ?
S1B C4 1.684(2) . ?
S1B C1B 1.685(3) . ?
C2B C1B 1.378(6) . ?
C2B H2B 0.9300 . ?
C2A C1A 1.367(5) . ?
C2A C3A 1.491(8) . ?
C2A H2A 0.9300 . ?
C3A C4 1.385(5) . ?
C3A H3A 0.9300 . ?
C1B H1B 0.9300 . ?
C1A S1A 1.685(2) . ?
C1A H1A 0.9300 . ?
S1A C4 1.681(2) . ?
C4 C5 1.487(4) . ?
C5 C6 1.402(4) . ?
C5 C18 1.407(4) . ?
C6 C7 1.430(4) . ?
C6 C11 1.452(4) . ?
C7 C8 1.356(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.433(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.416(4) . ?
C12 C13 1.428(4) . ?
C13 C14 1.427(4) . ?
C13 C18 1.443(4) . ?
C14 C15 1.361(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.430(4) . ?
C17 H17 0.9300 . ?
C19 C24 1.389(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C22 C25 1.469(4) . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C26 C27 1.422(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.350(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
B1 B5 1.767(4) . ?
B1 B7 1.775(5) . ?
B1 B3 1.794(5) . ?
B1 H1C 1.1000 . ?
B2 B6 1.760(4) . ?
B2 B10 1.776(4) . ?
B2 B4 1.786(4) . ?
B2 H2C 1.1000 . ?
B3 B4 1.771(5) . ?
B3 B9 1.776(5) . ?
B3 B7 1.780(5) . ?
B3 H3C 1.1000 . ?
B4 B9 1.783(5) . ?
B4 B6 1.785(5) . ?
B4 H4C 1.1000 . ?
B5 B10 1.771(5) . ?
B5 B7 1.778(5) . ?
B5 B8 1.783(5) . ?
B5 H5C 1.1000 . ?
B6 B10 1.778(5) . ?
B6 B8 1.779(5) . ?
B6 B9 1.784(5) . ?
B6 H6C 1.1000 . ?
B7 B9 1.775(5) . ?
B7 B8 1.785(5) . ?
B7 H7C 1.1000 . ?
B8 B9 1.770(5) . ?
B8 B10 1.774(5) . ?
B8 H8C 1.1000 . ?
B9 H9C 1.1000 . ?
B10 H10C 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
C4 C3B C2B 110.5(3) . . ?
C4 C3B H3B 124.7 . . ?
C2B C3B H3B 124.7 . . ?
C28 S2 C25 92.33(15) . . ?
C19 C1 B10 122.1(2) . . ?
C19 C1 B5 123.2(2) . . ?
B10 C1 B5 62.92(18) . . ?
C19 C1 B2 117.2(2) . . ?
B10 C1 B2 63.00(18) . . ?
B5 C1 B2 113.3(2) . . ?
C19 C1 B1 118.6(2) . . ?
B10 C1 B1 113.1(2) . . ?
B5 C1 B1 62.19(18) . . ?
B2 C1 B1 109.9(2) . . ?
C19 C1 C2 116.9(2) . . ?
B10 C1 C2 110.7(2) . . ?
B5 C1 C2 109.7(2) . . ?
B2 C1 C2 59.73(16) . . ?
B1 C1 C2 59.16(16) . . ?
C12 C2 B3 128.7(2) . . ?
C12 C2 B4 129.3(2) . . ?
B3 C2 B4 62.30(18) . . ?
C12 C2 B1 116.3(2) . . ?
B3 C2 B1 62.44(18) . . ?
B4 C2 B1 111.3(2) . . ?
C12 C2 B2 117.8(2) . . ?
B3 C2 B2 110.6(2) . . ?
B4 C2 B2 61.72(17) . . ?
B1 C2 B2 105.8(2) . . ?
C12 C2 C1 113.3(2) . . ?
B3 C2 C1 106.8(2) . . ?
B4 C2 C1 106.3(2) . . ?
B1 C2 C1 57.35(16) . . ?
B2 C2 C1 56.75(15) . . ?
C4 S1B C1B 93.6(2) . . ?
C1B C2B C3B 110.8(3) . . ?
C1B C2B H2B 124.6 . . ?
C3B C2B H2B 124.6 . . ?
C1A C2A C3A 110.7(2) . . ?
C1A C2A H2A 124.7 . . ?
C3A C2A H2A 124.7 . . ?
C4 C3A C2A 109.9(2) . . ?
C4 C3A H3A 125.0 . . ?
C2A C3A H3A 125.0 . . ?
C2B C1B S1B 112.6(3) . . ?
C2B C1B H1B 123.7 . . ?
S1B C1B H1B 123.7 . . ?
C2A C1A S1A 113.1(3) . . ?
C2A C1A H1A 123.5 . . ?
S1A C1A H1A 123.5 . . ?
C4 S1A C1A 93.28(19) . . ?
C3A C4 C5 125.5(3) . . ?
C3B C4 C5 121.1(3) . . ?
C3A C4 S1A 112.9(3) . . ?
C5 C4 S1A 121.18(16) . . ?
C3B C4 S1B 112.5(3) . . ?
C5 C4 S1B 126.41(17) . . ?
C6 C5 C18 119.3(2) . . ?
C6 C5 C4 121.7(3) . . ?
C18 C5 C4 118.9(3) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 C11 120.2(3) . . ?
C7 C6 C11 119.3(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 122.5(3) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 124.6(2) . . ?
C12 C11 C6 119.3(2) . . ?
C10 C11 C6 116.0(2) . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 C2 121.7(2) . . ?
C13 C12 C2 120.2(2) . . ?
C14 C13 C12 123.8(2) . . ?
C14 C13 C18 116.7(2) . . ?
C12 C13 C18 119.4(2) . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C5 C18 C17 120.9(3) . . ?
C5 C18 C13 120.0(2) . . ?
C17 C18 C13 119.0(3) . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C1 121.6(2) . . ?
C20 C19 C1 120.8(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C25 121.6(3) . . ?
C23 C22 C25 120.9(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C22 128.2(3) . . ?
C26 C25 S2 110.2(2) . . ?
C22 C25 S2 120.9(2) . . ?
C25 C26 C27 112.7(3) . . ?
C25 C26 H26 123.6 . . ?
C27 C26 H26 123.6 . . ?
C28 C27 C26 112.6(3) . . ?
C28 C27 H27 123.7 . . ?
C26 C27 H27 123.7 . . ?
C27 C28 S2 112.1(2) . . ?
C27 C28 H28 123.9 . . ?
S2 C28 H28 123.9 . . ?
C1 B1 C2 63.49(17) . . ?
C1 B1 B5 58.42(17) . . ?
C2 B1 B5 110.2(2) . . ?
C1 B1 B7 105.9(2) . . ?
C2 B1 B7 106.3(2) . . ?
B5 B1 B7 60.25(18) . . ?
C1 B1 B3 107.7(2) . . ?
C2 B1 B3 57.51(17) . . ?
B5 B1 B3 108.7(2) . . ?
B7 B1 B3 59.84(18) . . ?
C1 B1 H1C 121.8 . . ?
C2 B1 H1C 121.0 . . ?
B5 B1 H1C 120.9 . . ?
B7 B1 H1C 123.2 . . ?
B3 B1 H1C 122.4 . . ?
C1 B2 B6 106.2(2) . . ?
C1 B2 C2 63.52(17) . . ?
B6 B2 C2 106.8(2) . . ?
C1 B2 B10 58.09(17) . . ?
B6 B2 B10 60.38(18) . . ?
C2 B2 B10 109.8(2) . . ?
C1 B2 B4 108.6(2) . . ?
B6 B2 B4 60.45(18) . . ?
C2 B2 B4 57.89(17) . . ?
B10 B2 B4 109.4(2) . . ?
C1 B2 H2C 121.7 . . ?
B6 B2 H2C 122.8 . . ?
C2 B2 H2C 121.0 . . ?
B10 B2 H2C 121.1 . . ?
B4 B2 H2C 121.6 . . ?
C2 B3 B4 59.15(17) . . ?
C2 B3 B9 107.4(2) . . ?
B4 B3 B9 60.34(19) . . ?
C2 B3 B7 108.1(2) . . ?
B4 B3 B7 108.3(2) . . ?
B9 B3 B7 59.87(19) . . ?
C2 B3 B1 60.05(17) . . ?
B4 B3 B1 107.0(2) . . ?
B9 B3 B1 106.8(2) . . ?
B7 B3 B1 59.57(18) . . ?
C2 B3 H3C 122.0 . . ?
B4 B3 H3C 121.9 . . ?
B9 B3 H3C 122.1 . . ?
B7 B3 H3C 121.5 . . ?
B1 B3 H3C 122.5 . . ?
C2 B4 B3 58.55(17) . . ?
C2 B4 B9 106.6(2) . . ?
B3 B4 B9 59.95(19) . . ?
C2 B4 B6 107.7(2) . . ?
B3 B4 B6 107.9(2) . . ?
B9 B4 B6 60.02(19) . . ?
C2 B4 B2 60.39(17) . . ?
B3 B4 B2 106.6(2) . . ?
B9 B4 B2 106.4(2) . . ?
B6 B4 B2 59.07(17) . . ?
C2 B4 H4C 122.3 . . ?
B3 B4 H4C 122.4 . . ?
B9 B4 H4C 122.4 . . ?
B6 B4 H4C 121.7 . . ?
B2 B4 H4C 122.6 . . ?
C1 B5 B1 59.39(17) . . ?
C1 B5 B10 58.28(17) . . ?
B1 B5 B10 107.2(2) . . ?
C1 B5 B7 106.5(2) . . ?
B1 B5 B7 60.12(18) . . ?
B10 B5 B7 108.1(2) . . ?
C1 B5 B8 105.4(2) . . ?
B1 B5 B8 107.6(2) . . ?
B10 B5 B8 59.89(18) . . ?
B7 B5 B8 60.18(19) . . ?
C1 B5 H5C 123.7 . . ?
B1 B5 H5C 121.8 . . ?
B10 B5 H5C 122.1 . . ?
B7 B5 H5C 121.6 . . ?
B8 B5 H5C 122.4 . . ?
B2 B6 B10 60.26(17) . . ?
B2 B6 B8 107.5(2) . . ?
B10 B6 B8 59.83(18) . . ?
B2 B6 B9 107.4(2) . . ?
B10 B6 B9 107.7(2) . . ?
B8 B6 B9 59.6(2) . . ?
B2 B6 B4 60.48(17) . . ?
B10 B6 B4 109.3(2) . . ?
B8 B6 B4 108.2(3) . . ?
B9 B6 B4 59.92(19) . . ?
B2 B6 H6C 121.9 . . ?
B10 B6 H6C 121.3 . . ?
B8 B6 H6C 122.1 . . ?
B9 B6 H6C 122.3 . . ?
B4 B6 H6C 121.0 . . ?
B9 B7 B1 107.6(2) . . ?
B9 B7 B5 108.0(2) . . ?
B1 B7 B5 59.62(18) . . ?
B9 B7 B3 59.93(19) . . ?
B1 B7 B3 60.58(18) . . ?
B5 B7 B3 108.8(2) . . ?
B9 B7 B8 59.6(2) . . ?
B1 B7 B8 107.1(2) . . ?
B5 B7 B8 60.04(19) . . ?
B3 B7 B8 107.9(2) . . ?
B9 B7 H7C 122.0 . . ?
B1 B7 H7C 122.1 . . ?
B5 B7 H7C 121.4 . . ?
B3 B7 H7C 121.1 . . ?
B8 B7 H7C 122.2 . . ?
B9 B8 B10 108.6(2) . . ?
B9 B8 B6 60.4(2) . . ?
B10 B8 B6 60.07(18) . . ?
B9 B8 B5 108.0(2) . . ?
B10 B8 B5 59.74(17) . . ?
B6 B8 B5 107.6(2) . . ?
B9 B8 B7 59.9(2) . . ?
B10 B8 B7 107.7(2) . . ?
B6 B8 B7 107.7(2) . . ?
B5 B8 B7 59.78(19) . . ?
B9 B8 H8C 121.3 . . ?
B10 B8 H8C 121.6 . . ?
B6 B8 H8C 121.8 . . ?
B5 B8 H8C 122.0 . . ?
B7 B8 H8C 122.1 . . ?
B8 B9 B7 60.5(2) . . ?
B8 B9 B3 108.8(2) . . ?
B7 B9 B3 60.20(19) . . ?
B8 B9 B4 108.7(2) . . ?
B7 B9 B4 108.1(2) . . ?
B3 B9 B4 59.71(18) . . ?
B8 B9 B6 60.07(19) . . ?
B7 B9 B6 107.9(2) . . ?
B3 B9 B6 107.7(2) . . ?
B4 B9 B6 60.06(19) . . ?
B8 B9 H9C 121.0 . . ?
B7 B9 H9C 121.6 . . ?
B3 B9 H9C 121.7 . . ?
B4 B9 H9C 121.6 . . ?
B6 B9 H9C 122.0 . . ?
C1 B10 B5 58.79(17) . . ?
C1 B10 B8 106.2(2) . . ?
B5 B10 B8 60.38(19) . . ?
C1 B10 B2 58.91(16) . . ?
B5 B10 B2 106.8(2) . . ?
B8 B10 B2 107.0(2) . . ?
C1 B10 B6 106.1(2) . . ?
B5 B10 B6 108.2(2) . . ?
B8 B10 B6 60.11(19) . . ?
B2 B10 B6 59.36(17) . . ?
C1 B10 H10C 123.5 . . ?
B5 B10 H10C 121.8 . . ?
B8 B10 H10C 122.1 . . ?
B2 B10 H10C 122.6 . . ?
B6 B10 H10C 122.0 . . ?

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
C19 C1 C2 C12 -1.6(3) . . . . ?
B10 C1 C2 C12 -147.5(2) . . . . ?
B5 C1 C2 C12 145.0(2) . . . . ?
B2 C1 C2 C12 -108.9(2) . . . . ?
B1 C1 C2 C12 107.2(2) . . . . ?
C19 C1 C2 B3 -148.7(2) . . . . ?
B10 C1 C2 B3 65.4(3) . . . . ?
B5 C1 C2 B3 -2.2(3) . . . . ?
B2 C1 C2 B3 103.9(2) . . . . ?
B1 C1 C2 B3 -39.9(2) . . . . ?
C19 C1 C2 B4 146.0(2) . . . . ?
B10 C1 C2 B4 0.1(3) . . . . ?
B5 C1 C2 B4 -67.5(3) . . . . ?
B2 C1 C2 B4 38.6(2) . . . . ?
B1 C1 C2 B4 -105.2(2) . . . . ?
C19 C1 C2 B1 -108.8(3) . . . . ?
B10 C1 C2 B1 105.3(2) . . . . ?
B5 C1 C2 B1 37.7(2) . . . . ?
B2 C1 C2 B1 143.8(2) . . . . ?
C19 C1 C2 B2 107.4(3) . . . . ?
B10 C1 C2 B2 -38.5(2) . . . . ?
B5 C1 C2 B2 -106.1(2) . . . . ?
B1 C1 C2 B2 -143.8(2) . . . . ?
C4 C3B C2B C1B 0.9(4) . . . . ?
C1A C2A C3A C4 3.4(3) . . . . ?
C3B C2B C1B S1B -0.28(19) . . . . ?
C4 S1B C1B C2B -0.31(15) . . . . ?
C3A C2A C1A S1A -1.16(18) . . . . ?
C2A C1A S1A C4 -1.06(15) . . . . ?
C2A C3A C4 C5 -176.1(3) . . . . ?
C2A C3A C4 S1A -4.2(4) . . . . ?
C2B C3B C4 C5 177.8(4) . . . . ?
C2B C3B C4 S1B -1.1(4) . . . . ?
C1A S1A C4 C3A 3.2(3) . . . . ?
C1A S1A C4 C5 175.5(3) . . . . ?
C1B S1B C4 C3B 0.9(3) . . . . ?
C1B S1B C4 C5 -178.0(3) . . . . ?
C3A C4 C5 C6 -87.7(4) . . . . ?
C3B C4 C5 C6 111.2(4) . . . . ?
S1A C4 C5 C6 101.1(3) . . . . ?
S1B C4 C5 C6 -70.1(4) . . . . ?
C3A C4 C5 C18 89.5(4) . . . . ?
C3B C4 C5 C18 -71.6(4) . . . . ?
S1A C4 C5 C18 -81.8(3) . . . . ?
S1B C4 C5 C18 107.1(3) . . . . ?
C18 C5 C6 C7 -167.3(2) . . . . ?
C4 C5 C6 C7 9.9(4) . . . . ?
C18 C5 C6 C11 11.9(4) . . . . ?
C4 C5 C6 C11 -170.9(2) . . . . ?
C5 C6 C7 C8 174.4(3) . . . . ?
C11 C6 C7 C8 -4.8(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 3.0(4) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C9 C10 C11 C6 -1.8(4) . . . . ?
C5 C6 C11 C12 2.7(4) . . . . ?
C7 C6 C11 C12 -178.1(2) . . . . ?
C5 C6 C11 C10 -174.0(2) . . . . ?
C7 C6 C11 C10 5.2(3) . . . . ?
C10 C11 C12 C13 157.4(2) . . . . ?
C6 C11 C12 C13 -19.0(3) . . . . ?
C10 C11 C12 C2 -29.4(4) . . . . ?
C6 C11 C12 C2 154.3(2) . . . . ?
B3 C2 C12 C11 49.3(4) . . . . ?
B4 C2 C12 C11 132.8(3) . . . . ?
B1 C2 C12 C11 -25.3(3) . . . . ?
B2 C2 C12 C11 -152.4(2) . . . . ?
C1 C2 C12 C11 -89.0(3) . . . . ?
B3 C2 C12 C13 -137.6(3) . . . . ?
B4 C2 C12 C13 -54.2(4) . . . . ?
B1 C2 C12 C13 147.8(2) . . . . ?
B2 C2 C12 C13 20.7(3) . . . . ?
C1 C2 C12 C13 84.1(3) . . . . ?
C11 C12 C13 C14 -155.2(2) . . . . ?
C2 C12 C13 C14 31.5(4) . . . . ?
C11 C12 C13 C18 20.9(4) . . . . ?
C2 C12 C13 C18 -152.4(2) . . . . ?
C12 C13 C14 C15 179.8(3) . . . . ?
C18 C13 C14 C15 3.5(4) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 C17 -3.8(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C6 C5 C18 C17 166.8(3) . . . . ?
C4 C5 C18 C17 -10.5(4) . . . . ?
C6 C5 C18 C13 -10.0(4) . . . . ?
C4 C5 C18 C13 172.8(2) . . . . ?
C16 C17 C18 C5 -171.4(3) . . . . ?
C16 C17 C18 C13 5.4(4) . . . . ?
C14 C13 C18 C5 169.8(2) . . . . ?
C12 C13 C18 C5 -6.6(4) . . . . ?
C14 C13 C18 C17 -7.0(4) . . . . ?
C12 C13 C18 C17 176.6(2) . . . . ?
B10 C1 C19 C24 55.6(4) . . . . ?
B5 C1 C19 C24 132.2(3) . . . . ?
B2 C1 C19 C24 -18.2(4) . . . . ?
B1 C1 C19 C24 -154.0(3) . . . . ?
C2 C1 C19 C24 -86.2(3) . . . . ?
B10 C1 C19 C20 -123.1(3) . . . . ?
B5 C1 C19 C20 -46.5(4) . . . . ?
B2 C1 C19 C20 163.1(2) . . . . ?
B1 C1 C19 C20 27.3(4) . . . . ?
C2 C1 C19 C20 95.1(3) . . . . ?
C24 C19 C20 C21 3.4(4) . . . . ?
C1 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 -4.2(4) . . . . ?
C20 C21 C22 C25 171.9(3) . . . . ?
C21 C22 C23 C24 3.2(4) . . . . ?
C25 C22 C23 C24 -172.9(3) . . . . ?
C22 C23 C24 C19 1.1(5) . . . . ?
C20 C19 C24 C23 -4.4(4) . . . . ?
C1 C19 C24 C23 176.8(3) . . . . ?
C21 C22 C25 C26 -167.3(3) . . . . ?
C23 C22 C25 C26 8.6(4) . . . . ?
C21 C22 C25 S2 2.8(4) . . . . ?
C23 C22 C25 S2 178.7(2) . . . . ?
C28 S2 C25 C26 1.1(2) . . . . ?
C28 S2 C25 C22 -170.7(2) . . . . ?
C22 C25 C26 C27 169.3(3) . . . . ?
S2 C25 C26 C27 -1.7(3) . . . . ?
C25 C26 C27 C28 1.6(4) . . . . ?
C26 C27 C28 S2 -0.7(4) . . . . ?
C25 S2 C28 C27 -0.2(3) . . . . ?
C19 C1 B1 C2 105.9(2) . . . . ?
B10 C1 B1 C2 -101.1(2) . . . . ?
B5 C1 B1 C2 -139.3(2) . . . . ?
B2 C1 B1 C2 -32.8(2) . . . . ?
C19 C1 B1 B5 -114.7(3) . . . . ?
B10 C1 B1 B5 38.3(2) . . . . ?
B2 C1 B1 B5 106.5(2) . . . . ?
C2 C1 B1 B5 139.3(2) . . . . ?
C19 C1 B1 B7 -153.5(2) . . . . ?
B10 C1 B1 B7 -0.5(3) . . . . ?
B5 C1 B1 B7 -38.7(2) . . . . ?
B2 C1 B1 B7 67.8(3) . . . . ?
C2 C1 B1 B7 100.6(2) . . . . ?
C19 C1 B1 B3 143.8(2) . . . . ?
B10 C1 B1 B3 -63.2(3) . . . . ?
B5 C1 B1 B3 -101.5(2) . . . . ?
B2 C1 B1 B3 5.0(3) . . . . ?
C2 C1 B1 B3 37.85(19) . . . . ?
C12 C2 B1 C1 -102.0(2) . . . . ?
B3 C2 B1 C1 136.1(2) . . . . ?
B4 C2 B1 C1 96.1(2) . . . . ?
B2 C2 B1 C1 30.86(19) . . . . ?
C12 C2 B1 B5 -138.2(2) . . . . ?
B3 C2 B1 B5 99.9(2) . . . . ?
B4 C2 B1 B5 59.9(3) . . . . ?
B2 C2 B1 B5 -5.4(3) . . . . ?
C1 C2 B1 B5 -36.24(19) . . . . ?
C12 C2 B1 B7 158.1(2) . . . . ?
B3 C2 B1 B7 36.2(2) . . . . ?
B4 C2 B1 B7 -3.8(3) . . . . ?
B2 C2 B1 B7 -69.1(2) . . . . ?
C1 C2 B1 B7 -99.9(2) . . . . ?
C12 C2 B1 B3 121.9(3) . . . . ?
B4 C2 B1 B3 -40.0(2) . . . . ?
B2 C2 B1 B3 -105.3(2) . . . . ?
C1 C2 B1 B3 -136.1(2) . . . . ?
C19 C1 B2 B6 152.2(2) . . . . ?
B10 C1 B2 B6 38.1(2) . . . . ?
B5 C1 B2 B6 -1.1(3) . . . . ?
B1 C1 B2 B6 -68.5(3) . . . . ?
C2 C1 B2 B6 -101.1(2) . . . . ?
C19 C1 B2 C2 -106.8(2) . . . . ?
B10 C1 B2 C2 139.1(2) . . . . ?
B5 C1 B2 C2 100.0(2) . . . . ?
B1 C1 B2 C2 32.6(2) . . . . ?
C19 C1 B2 B10 114.1(3) . . . . ?
B5 C1 B2 B10 -39.1(2) . . . . ?
B1 C1 B2 B10 -106.5(2) . . . . ?
C2 C1 B2 B10 -139.1(2) . . . . ?
C19 C1 B2 B4 -144.2(2) . . . . ?
B10 C1 B2 B4 101.7(2) . . . . ?
B5 C1 B2 B4 62.5(3) . . . . ?
B1 C1 B2 B4 -4.9(3) . . . . ?
C2 C1 B2 B4 -37.45(19) . . . . ?
C12 C2 B2 C1 100.9(2) . . . . ?
B3 C2 B2 C1 -97.1(2) . . . . ?
B4 C2 B2 C1 -137.1(2) . . . . ?
B1 C2 B2 C1 -31.09(19) . . . . ?
C12 C2 B2 B6 -159.0(2) . . . . ?
B3 C2 B2 B6 3.0(3) . . . . ?
B4 C2 B2 B6 -37.0(2) . . . . ?
B1 C2 B2 B6 69.0(2) . . . . ?
C1 C2 B2 B6 100.1(2) . . . . ?
C12 C2 B2 B10 137.1(2) . . . . ?
B3 C2 B2 B10 -60.9(3) . . . . ?
B4 C2 B2 B10 -100.9(2) . . . . ?
B1 C2 B2 B10 5.1(3) . . . . ?
C1 C2 B2 B10 36.18(19) . . . . ?
C12 C2 B2 B4 -122.0(3) . . . . ?
B3 C2 B2 B4 40.1(2) . . . . ?
B1 C2 B2 B4 106.0(2) . . . . ?
C1 C2 B2 B4 137.1(2) . . . . ?
C12 C2 B3 B4 119.8(3) . . . . ?
B1 C2 B3 B4 -137.4(2) . . . . ?
B2 C2 B3 B4 -39.8(2) . . . . ?
C1 C2 B3 B4 -99.9(2) . . . . ?
C12 C2 B3 B9 157.5(3) . . . . ?
B4 C2 B3 B9 37.7(2) . . . . ?
B1 C2 B3 B9 -99.7(2) . . . . ?
B2 C2 B3 B9 -2.1(3) . . . . ?
C1 C2 B3 B9 -62.2(3) . . . . ?
C12 C2 B3 B7 -139.3(3) . . . . ?
B4 C2 B3 B7 100.9(3) . . . . ?
B1 C2 B3 B7 -36.5(2) . . . . ?
B2 C2 B3 B7 61.1(3) . . . . ?
C1 C2 B3 B7 1.0(3) . . . . ?
C12 C2 B3 B1 -102.8(3) . . . . ?
B4 C2 B3 B1 137.4(2) . . . . ?
B2 C2 B3 B1 97.6(2) . . . . ?
C1 C2 B3 B1 37.5(2) . . . . ?
C1 B1 B3 C2 -40.6(2) . . . . ?
B5 B1 B3 C2 -102.4(2) . . . . ?
B7 B1 B3 C2 -139.0(2) . . . . ?
C1 B1 B3 B4 -3.2(3) . . . . ?
C2 B1 B3 B4 37.4(2) . . . . ?
B5 B1 B3 B4 -65.1(3) . . . . ?
B7 B1 B3 B4 -101.6(3) . . . . ?
C1 B1 B3 B9 60.1(3) . . . . ?
C2 B1 B3 B9 100.7(2) . . . . ?
B5 B1 B3 B9 -1.7(3) . . . . ?
B7 B1 B3 B9 -38.3(2) . . . . ?
C1 B1 B3 B7 98.4(2) . . . . ?
C2 B1 B3 B7 139.0(2) . . . . ?
B5 B1 B3 B7 36.6(2) . . . . ?
C12 C2 B4 B3 -118.8(3) . . . . ?
B1 C2 B4 B3 40.1(2) . . . . ?
B2 C2 B4 B3 137.1(2) . . . . ?
C1 C2 B4 B3 100.7(2) . . . . ?
C12 C2 B4 B9 -156.2(3) . . . . ?
B3 C2 B4 B9 -37.4(2) . . . . ?
B1 C2 B4 B9 2.7(3) . . . . ?
B2 C2 B4 B9 99.7(2) . . . . ?
C1 C2 B4 B9 63.4(3) . . . . ?
C12 C2 B4 B6 140.7(3) . . . . ?
B3 C2 B4 B6 -100.5(2) . . . . ?
B1 C2 B4 B6 -60.4(3) . . . . ?
B2 C2 B4 B6 36.6(2) . . . . ?
C1 C2 B4 B6 0.3(3) . . . . ?
C12 C2 B4 B2 104.1(3) . . . . ?
B3 C2 B4 B2 -137.1(2) . . . . ?
B1 C2 B4 B2 -97.1(2) . . . . ?
C1 C2 B4 B2 -36.36(19) . . . . ?
B9 B3 B4 C2 -137.8(2) . . . . ?
B7 B3 B4 C2 -100.6(2) . . . . ?
B1 B3 B4 C2 -37.78(19) . . . . ?
C2 B3 B4 B9 137.8(2) . . . . ?
B7 B3 B4 B9 37.2(2) . . . . ?
B1 B3 B4 B9 100.0(2) . . . . ?
C2 B3 B4 B6 100.3(2) . . . . ?
B9 B3 B4 B6 -37.5(2) . . . . ?
B7 B3 B4 B6 -0.4(3) . . . . ?
B1 B3 B4 B6 62.5(3) . . . . ?
C2 B3 B4 B2 38.13(19) . . . . ?
B9 B3 B4 B2 -99.7(2) . . . . ?
B7 B3 B4 B2 -62.5(3) . . . . ?
B1 B3 B4 B2 0.3(3) . . . . ?
C1 B2 B4 C2 40.0(2) . . . . ?
B6 B2 B4 C2 138.5(2) . . . . ?
B10 B2 B4 C2 101.8(2) . . . . ?
C1 B2 B4 B3 2.7(3) . . . . ?
B6 B2 B4 B3 101.2(2) . . . . ?
C2 B2 B4 B3 -37.29(19) . . . . ?
B10 B2 B4 B3 64.5(3) . . . . ?
C1 B2 B4 B9 -60.1(3) . . . . ?
B6 B2 B4 B9 38.4(2) . . . . ?
C2 B2 B4 B9 -100.1(2) . . . . ?
B10 B2 B4 B9 1.7(3) . . . . ?
C1 B2 B4 B6 -98.5(2) . . . . ?
C2 B2 B4 B6 -138.5(2) . . . . ?
B10 B2 B4 B6 -36.8(2) . . . . ?
C19 C1 B5 B1 107.5(3) . . . . ?
B10 C1 B5 B1 -140.2(2) . . . . ?
B2 C1 B5 B1 -101.1(2) . . . . ?
C2 C1 B5 B1 -36.5(2) . . . . ?
C19 C1 B5 B10 -112.2(3) . . . . ?
B2 C1 B5 B10 39.2(2) . . . . ?
B1 C1 B5 B10 140.2(2) . . . . ?
C2 C1 B5 B10 103.8(2) . . . . ?
C19 C1 B5 B7 146.3(2) . . . . ?
B10 C1 B5 B7 -101.4(2) . . . . ?
B2 C1 B5 B7 -62.2(3) . . . . ?
B1 C1 B5 B7 38.8(2) . . . . ?
C2 C1 B5 B7 2.4(3) . . . . ?
C19 C1 B5 B8 -150.8(2) . . . . ?
B10 C1 B5 B8 -38.6(2) . . . . ?
B2 C1 B5 B8 0.6(3) . . . . ?
B1 C1 B5 B8 101.7(2) . . . . ?
C2 C1 B5 B8 65.2(3) . . . . ?
C2 B1 B5 C1 38.4(2) . . . . ?
B7 B1 B5 C1 136.1(2) . . . . ?
B3 B1 B5 C1 99.7(2) . . . . ?
C1 B1 B5 B10 -34.7(2) . . . . ?
C2 B1 B5 B10 3.7(3) . . . . ?
B7 B1 B5 B10 101.4(2) . . . . ?
B3 B1 B5 B10 65.0(3) . . . . ?
C1 B1 B5 B7 -136.1(2) . . . . ?
C2 B1 B5 B7 -97.7(2) . . . . ?
B3 B1 B5 B7 -36.4(2) . . . . ?
C1 B1 B5 B8 -97.8(2) . . . . ?
C2 B1 B5 B8 -59.4(3) . . . . ?
B7 B1 B5 B8 38.3(2) . . . . ?
B3 B1 B5 B8 1.9(3) . . . . ?
C1 B2 B6 B10 -37.0(2) . . . . ?
C2 B2 B6 B10 -103.6(2) . . . . ?
B4 B2 B6 B10 -139.5(2) . . . . ?
C1 B2 B6 B8 1.1(3) . . . . ?
C2 B2 B6 B8 -65.5(3) . . . . ?
B10 B2 B6 B8 38.1(2) . . . . ?
B4 B2 B6 B8 -101.4(3) . . . . ?
C1 B2 B6 B9 63.9(3) . . . . ?
C2 B2 B6 B9 -2.7(3) . . . . ?
B10 B2 B6 B9 100.9(3) . . . . ?
B4 B2 B6 B9 -38.6(2) . . . . ?
C1 B2 B6 B4 102.5(2) . . . . ?
C2 B2 B6 B4 35.9(2) . . . . ?
B10 B2 B6 B4 139.5(2) . . . . ?
C2 B4 B6 B2 -37.2(2) . . . . ?
B3 B4 B6 B2 -99.0(2) . . . . ?
B9 B4 B6 B2 -136.5(2) . . . . ?
C2 B4 B6 B10 -0.5(3) . . . . ?
B3 B4 B6 B10 -62.3(3) . . . . ?
B9 B4 B6 B10 -99.8(3) . . . . ?
B2 B4 B6 B10 36.7(2) . . . . ?
C2 B4 B6 B8 63.0(3) . . . . ?
B3 B4 B6 B8 1.2(3) . . . . ?
B9 B4 B6 B8 -36.3(2) . . . . ?
B2 B4 B6 B8 100.2(2) . . . . ?
C2 B4 B6 B9 99.3(3) . . . . ?
B3 B4 B6 B9 37.5(2) . . . . ?
B2 B4 B6 B9 136.5(2) . . . . ?
C1 B1 B7 B9 -63.1(3) . . . . ?
C2 B1 B7 B9 3.3(3) . . . . ?
B5 B1 B7 B9 -101.0(3) . . . . ?
B3 B1 B7 B9 38.5(2) . . . . ?
C1 B1 B7 B5 37.9(2) . . . . ?
C2 B1 B7 B5 104.3(2) . . . . ?
B3 B1 B7 B5 139.5(2) . . . . ?
C1 B1 B7 B3 -101.6(2) . . . . ?
C2 B1 B7 B3 -35.2(2) . . . . ?
B5 B1 B7 B3 -139.5(2) . . . . ?
C1 B1 B7 B8 -0.3(3) . . . . ?
C2 B1 B7 B8 66.1(3) . . . . ?
B5 B1 B7 B8 -38.2(2) . . . . ?
B3 B1 B7 B8 101.3(3) . . . . ?
C1 B5 B7 B9 61.8(3) . . . . ?
B1 B5 B7 B9 100.3(3) . . . . ?
B10 B5 B7 B9 0.5(3) . . . . ?
B8 B5 B7 B9 -36.8(2) . . . . ?
C1 B5 B7 B1 -38.5(2) . . . . ?
B10 B5 B7 B1 -99.8(2) . . . . ?
B8 B5 B7 B1 -137.0(2) . . . . ?
C1 B5 B7 B3 -1.7(3) . . . . ?
B1 B5 B7 B3 36.7(2) . . . . ?
B10 B5 B7 B3 -63.0(3) . . . . ?
B8 B5 B7 B3 -100.3(3) . . . . ?
C1 B5 B7 B8 98.6(2) . . . . ?
B1 B5 B7 B8 137.0(2) . . . . ?
B10 B5 B7 B8 37.3(2) . . . . ?
C2 B3 B7 B9 -100.0(3) . . . . ?
B4 B3 B7 B9 -37.4(2) . . . . ?
B1 B3 B7 B9 -136.7(2) . . . . ?
C2 B3 B7 B1 36.7(2) . . . . ?
B4 B3 B7 B1 99.3(2) . . . . ?
B9 B3 B7 B1 136.7(2) . . . . ?
C2 B3 B7 B5 0.4(3) . . . . ?
B4 B3 B7 B5 63.0(3) . . . . ?
B9 B3 B7 B5 100.4(3) . . . . ?
B1 B3 B7 B5 -36.3(2) . . . . ?
C2 B3 B7 B8 -63.2(3) . . . . ?
B4 B3 B7 B8 -0.6(3) . . . . ?
B9 B3 B7 B8 36.7(2) . . . . ?
B1 B3 B7 B8 -100.0(3) . . . . ?
B2 B6 B8 B9 100.3(3) . . . . ?
B10 B6 B8 B9 138.6(2) . . . . ?
B4 B6 B8 B9 36.4(2) . . . . ?
B2 B6 B8 B10 -38.3(2) . . . . ?
B9 B6 B8 B10 -138.6(2) . . . . ?
B4 B6 B8 B10 -102.2(2) . . . . ?
B2 B6 B8 B5 -0.8(3) . . . . ?
B10 B6 B8 B5 37.5(2) . . . . ?
B9 B6 B8 B5 -101.1(3) . . . . ?
B4 B6 B8 B5 -64.7(3) . . . . ?
B2 B6 B8 B7 62.3(3) . . . . ?
B10 B6 B8 B7 100.6(2) . . . . ?
B9 B6 B8 B7 -38.0(2) . . . . ?
B4 B6 B8 B7 -1.6(3) . . . . ?
C1 B5 B8 B9 -63.6(3) . . . . ?
B1 B5 B8 B9 -1.4(3) . . . . ?
B10 B5 B8 B9 -101.4(3) . . . . ?
B7 B5 B8 B9 36.9(2) . . . . ?
C1 B5 B8 B10 37.8(2) . . . . ?
B1 B5 B8 B10 100.0(2) . . . . ?
B7 B5 B8 B10 138.3(2) . . . . ?
C1 B5 B8 B6 0.1(3) . . . . ?
B1 B5 B8 B6 62.3(3) . . . . ?
B10 B5 B8 B6 -37.7(2) . . . . ?
B7 B5 B8 B6 100.6(3) . . . . ?
C1 B5 B8 B7 -100.5(2) . . . . ?
B1 B5 B8 B7 -38.3(2) . . . . ?
B10 B5 B8 B7 -138.3(2) . . . . ?
B1 B7 B8 B9 -100.7(2) . . . . ?
B5 B7 B8 B9 -138.7(2) . . . . ?
B3 B7 B8 B9 -36.9(2) . . . . ?
B9 B7 B8 B10 101.6(2) . . . . ?
B1 B7 B8 B10 0.9(3) . . . . ?
B5 B7 B8 B10 -37.1(2) . . . . ?
B3 B7 B8 B10 64.8(3) . . . . ?
B9 B7 B8 B6 38.2(2) . . . . ?
B1 B7 B8 B6 -62.5(3) . . . . ?
B5 B7 B8 B6 -100.5(2) . . . . ?
B3 B7 B8 B6 1.4(3) . . . . ?
B9 B7 B8 B5 138.7(2) . . . . ?
B1 B7 B8 B5 38.0(2) . . . . ?
B3 B7 B8 B5 101.8(2) . . . . ?
B10 B8 B9 B7 -100.1(3) . . . . ?
B6 B8 B9 B7 -137.3(2) . . . . ?
B5 B8 B9 B7 -36.8(2) . . . . ?
B10 B8 B9 B3 -62.9(3) . . . . ?
B6 B8 B9 B3 -100.1(3) . . . . ?
B5 B8 B9 B3 0.4(3) . . . . ?
B7 B8 B9 B3 37.2(2) . . . . ?
B10 B8 B9 B4 0.5(3) . . . . ?
B6 B8 B9 B4 -36.6(2) . . . . ?
B5 B8 B9 B4 63.8(3) . . . . ?
B7 B8 B9 B4 100.6(3) . . . . ?
B10 B8 B9 B6 37.2(2) . . . . ?
B5 B8 B9 B6 100.4(2) . . . . ?
B7 B8 B9 B6 137.3(2) . . . . ?
B1 B7 B9 B8 99.9(3) . . . . ?
B5 B7 B9 B8 37.0(2) . . . . ?
B3 B7 B9 B8 138.7(2) . . . . ?
B1 B7 B9 B3 -38.8(2) . . . . ?
B5 B7 B9 B3 -101.8(2) . . . . ?
B8 B7 B9 B3 -138.7(2) . . . . ?
B1 B7 B9 B4 -1.8(3) . . . . ?
B5 B7 B9 B4 -64.7(3) . . . . ?
B3 B7 B9 B4 37.0(2) . . . . ?
B8 B7 B9 B4 -101.7(3) . . . . ?
B1 B7 B9 B6 61.7(3) . . . . ?
B5 B7 B9 B6 -1.2(3) . . . . ?
B3 B7 B9 B6 100.5(2) . . . . ?
B8 B7 B9 B6 -38.2(2) . . . . ?
C2 B3 B9 B8 63.9(3) . . . . ?
B4 B3 B9 B8 101.1(3) . . . . ?
B7 B3 B9 B8 -37.3(2) . . . . ?
B1 B3 B9 B8 0.8(3) . . . . ?
C2 B3 B9 B7 101.3(2) . . . . ?
B4 B3 B9 B7 138.5(2) . . . . ?
B1 B3 B9 B7 38.1(2) . . . . ?
C2 B3 B9 B4 -37.2(2) . . . . ?
B7 B3 B9 B4 -138.5(2) . . . . ?
B1 B3 B9 B4 -100.3(2) . . . . ?
C2 B3 B9 B6 0.3(3) . . . . ?
B4 B3 B9 B6 37.5(2) . . . . ?
B7 B3 B9 B6 -100.9(3) . . . . ?
B1 B3 B9 B6 -62.8(3) . . . . ?
C2 B4 B9 B8 -64.6(3) . . . . ?
B3 B4 B9 B8 -101.4(3) . . . . ?
B6 B4 B9 B8 36.6(2) . . . . ?
B2 B4 B9 B8 -1.3(3) . . . . ?
C2 B4 B9 B7 -0.5(3) . . . . ?
B3 B4 B9 B7 -37.3(2) . . . . ?
B6 B4 B9 B7 100.7(3) . . . . ?
B2 B4 B9 B7 62.8(3) . . . . ?
C2 B4 B9 B3 36.7(2) . . . . ?
B6 B4 B9 B3 138.0(2) . . . . ?
B2 B4 B9 B3 100.0(2) . . . . ?
C2 B4 B9 B6 -101.2(2) . . . . ?
B3 B4 B9 B6 -138.0(2) . . . . ?
B2 B4 B9 B6 -38.0(2) . . . . ?
B2 B6 B9 B8 -100.4(2) . . . . ?
B10 B6 B9 B8 -36.9(2) . . . . ?
B4 B6 B9 B8 -139.3(2) . . . . ?
B2 B6 B9 B7 -62.0(3) . . . . ?
B10 B6 B9 B7 1.5(3) . . . . ?
B8 B6 B9 B7 38.4(2) . . . . ?
B4 B6 B9 B7 -100.9(2) . . . . ?
B2 B6 B9 B3 1.5(3) . . . . ?
B10 B6 B9 B3 65.1(3) . . . . ?
B8 B6 B9 B3 101.9(3) . . . . ?
B4 B6 B9 B3 -37.3(2) . . . . ?
B2 B6 B9 B4 38.9(2) . . . . ?
B10 B6 B9 B4 102.4(2) . . . . ?
B8 B6 B9 B4 139.3(2) . . . . ?
C19 C1 B10 B5 114.0(3) . . . . ?
B2 C1 B10 B5 -139.4(2) . . . . ?
B1 C1 B10 B5 -38.0(2) . . . . ?
C2 C1 B10 B5 -102.2(2) . . . . ?
C19 C1 B10 B8 152.9(2) . . . . ?
B5 C1 B10 B8 39.0(2) . . . . ?
B2 C1 B10 B8 -100.4(2) . . . . ?
B1 C1 B10 B8 1.0(3) . . . . ?
C2 C1 B10 B8 -63.2(3) . . . . ?
C19 C1 B10 B2 -106.7(3) . . . . ?
B5 C1 B10 B2 139.4(2) . . . . ?
B1 C1 B10 B2 101.4(2) . . . . ?
C2 C1 B10 B2 37.2(2) . . . . ?
C19 C1 B10 B6 -144.2(2) . . . . ?
B5 C1 B10 B6 101.8(2) . . . . ?
B2 C1 B10 B6 -37.6(2) . . . . ?
B1 C1 B10 B6 63.8(3) . . . . ?
C2 C1 B10 B6 -0.4(3) . . . . ?
B1 B5 B10 C1 35.2(2) . . . . ?
B7 B5 B10 C1 98.6(2) . . . . ?
B8 B5 B10 C1 136.0(2) . . . . ?
C1 B5 B10 B8 -136.0(2) . . . . ?
B1 B5 B10 B8 -100.8(2) . . . . ?
B7 B5 B10 B8 -37.4(2) . . . . ?
C1 B5 B10 B2 -35.62(19) . . . . ?
B1 B5 B10 B2 -0.4(3) . . . . ?
B7 B5 B10 B2 63.0(3) . . . . ?
B8 B5 B10 B2 100.4(2) . . . . ?
C1 B5 B10 B6 -98.1(2) . . . . ?
B1 B5 B10 B6 -63.0(3) . . . . ?
B7 B5 B10 B6 0.5(3) . . . . ?
B8 B5 B10 B6 37.8(2) . . . . ?
B9 B8 B10 C1 62.2(3) . . . . ?
B6 B8 B10 C1 99.5(2) . . . . ?
B5 B8 B10 C1 -38.2(2) . . . . ?
B7 B8 B10 C1 -1.1(3) . . . . ?
B9 B8 B10 B5 100.5(3) . . . . ?
B6 B8 B10 B5 137.8(2) . . . . ?
B7 B8 B10 B5 37.1(2) . . . . ?
B9 B8 B10 B2 0.5(3) . . . . ?
B6 B8 B10 B2 37.8(2) . . . . ?
B5 B8 B10 B2 -100.0(2) . . . . ?
B7 B8 B10 B2 -62.9(3) . . . . ?
B9 B8 B10 B6 -37.3(2) . . . . ?
B5 B8 B10 B6 -137.8(2) . . . . ?
B7 B8 B10 B6 -100.7(3) . . . . ?
B6 B2 B10 C1 -137.1(2) . . . . ?
C2 B2 B10 C1 -38.5(2) . . . . ?
B4 B2 B10 C1 -100.3(2) . . . . ?
C1 B2 B10 B5 35.6(2) . . . . ?
B6 B2 B10 B5 -101.5(2) . . . . ?
C2 B2 B10 B5 -2.9(3) . . . . ?
B4 B2 B10 B5 -64.7(3) . . . . ?
C1 B2 B10 B8 99.0(2) . . . . ?
B6 B2 B10 B8 -38.1(2) . . . . ?
C2 B2 B10 B8 60.5(3) . . . . ?
B4 B2 B10 B8 -1.3(3) . . . . ?
C1 B2 B10 B6 137.1(2) . . . . ?
C2 B2 B10 B6 98.6(2) . . . . ?
B4 B2 B10 B6 36.8(2) . . . . ?
B2 B6 B10 C1 37.3(2) . . . . ?
B8 B6 B10 C1 -99.7(2) . . . . ?
B9 B6 B10 C1 -63.0(3) . . . . ?
B4 B6 B10 C1 0.6(3) . . . . ?
B2 B6 B10 B5 99.1(2) . . . . ?
B8 B6 B10 B5 -38.0(2) . . . . ?
B9 B6 B10 B5 -1.2(3) . . . . ?
B4 B6 B10 B5 62.3(3) . . . . ?
B2 B6 B10 B8 137.1(2) . . . . ?
B9 B6 B10 B8 36.7(2) . . . . ?
B4 B6 B10 B8 100.3(3) . . . . ?
B8 B6 B10 B2 -137.1(2) . . . . ?
B9 B6 B10 B2 -100.3(2) . . . . ?
B4 B6 B10 B2 -36.8(2) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.064


_exptl_crystal_preparation       Luminescent
