# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2353044'
loop_
_audit_author_name
_audit_author_address
'Xin-Xing Wu' lzu
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 B O2'
_chemical_formula_weight         436.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.248(3)
_cell_length_b                   12.097(4)
_cell_length_c                   22.961(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.211(6)
_cell_angle_gamma                90
_cell_volume                     2528.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6281
_cell_measurement_theta_min      2.4665
_cell_measurement_theta_max      27.259

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12669
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4430
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²+0.8440P] 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         4430
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2784
_refine_ls_wR_factor_gt          0.2520
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
B2 B 0.9388(3) 0.6623(2) 0.11504(12) 0.0373(6) Uani 1 1 d . . . . .
C1 C 1.0804(3) 0.8318(2) 0.02506(11) 0.0496(7) Uani 1 1 d . . . . .
C2 C 1.1829(4) 0.8674(2) -0.00908(13) 0.0621(9) Uani 1 1 d . . . . .
H2 H 1.1494 0.8907 -0.0477 0.075 Uiso 1 1 calc R U . . .
C3 C 1.3320(5) 0.8690(3) 0.01266(15) 0.0681(9) Uani 1 1 d . . . . .
H3 H 1.3969 0.8942 -0.0111 0.082 Uiso 1 1 calc R U . . .
C4 C 1.3853(4) 0.8330(2) 0.06984(14) 0.0562(8) Uani 1 1 d . . . . .
H4 H 1.4855 0.8345 0.0849 0.067 Uiso 1 1 calc R U . . .
C5 C 1.2857(3) 0.79463(19) 0.10429(11) 0.0400(6) Uani 1 1 d . . . . .
C6 C 1.1352(3) 0.79549(18) 0.08281(10) 0.0372(6) Uani 1 1 d . . . . .
C7 C 0.9189(4) 0.8367(3) 0.00051(13) 0.0635(9) Uani 1 1 d . . . . .
H7A H 0.8816 0.7630 -0.0071 0.095 Uiso 1 1 calc R U . . .
H7B H 0.9032 0.8782 -0.0357 0.095 Uiso 1 1 calc R U . . .
H7C H 0.8686 0.8719 0.0286 0.095 Uiso 1 1 calc R U . . .
C8 C 1.0463(3) 0.76568(18) 0.13126(10) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.9748(3) 0.87266(19) 0.14956(10) 0.0362(6) Uani 1 1 d . . . . .
C10 C 1.0514(3) 0.9726(2) 0.15111(11) 0.0431(6) Uani 1 1 d . . . . .
H10 H 1.1444 0.9732 0.1410 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9922(3) 1.0708(2) 0.16735(12) 0.0503(7) Uani 1 1 d . . . . .
H11 H 1.0461 1.1359 0.1682 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8548(4) 1.0728(3) 0.18213(14) 0.0617(8) Uani 1 1 d . . . . .
H12 H 0.8140 1.1387 0.1924 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7783(4) 0.9743(3) 0.18140(19) 0.0747(10) Uani 1 1 d . . . . .
H13 H 0.6856 0.9739 0.1918 0.090 Uiso 1 1 calc R U . . .
C14 C 0.8385(3) 0.8757(3) 0.16525(16) 0.0609(8) Uani 1 1 d . . . . .
H14 H 0.7850 0.8105 0.1651 0.073 Uiso 1 1 calc R U . . .
C15 C 1.1709(2) 0.72497(17) 0.18319(10) 0.0326(5) Uani 1 1 d . . . . .
C16 C 1.2658(3) 0.63141(19) 0.16757(12) 0.0404(6) Uani 1 1 d . . . . .
H16A H 1.2342 0.5937 0.1302 0.049 Uiso 1 1 calc R U . . .
H16B H 1.3139 0.5846 0.1995 0.049 Uiso 1 1 calc R U . . .
C17 C 1.3195(3) 0.75012(19) 0.16554(11) 0.0374(6) Uani 1 1 d . . . . .
C18 C 1.4528(3) 0.7896(2) 0.20810(13) 0.0503(7) Uani 1 1 d . . . . .
H18A H 1.5401 0.7633 0.1954 0.076 Uiso 1 1 calc R U . . .
H18B H 1.4494 0.7615 0.2470 0.076 Uiso 1 1 calc R U . . .
H18C H 1.4536 0.8689 0.2091 0.076 Uiso 1 1 calc R U . . .
C19 C 1.1462(2) 0.73045(18) 0.24624(10) 0.0349(5) Uani 1 1 d . . . . .
C20 C 1.1032(3) 0.6359(2) 0.27356(12) 0.0497(7) Uani 1 1 d . . . . .
H20 H 1.0861 0.5708 0.2520 0.060 Uiso 1 1 calc R U . . .
C21 C 1.0853(4) 0.6372(3) 0.33230(13) 0.0589(8) Uani 1 1 d . . . . .
H21 H 1.0585 0.5729 0.3499 0.071 Uiso 1 1 calc R U . . .
C22 C 1.1073(4) 0.7342(3) 0.36491(13) 0.0590(8) Uani 1 1 d . . . . .
H22 H 1.0936 0.7357 0.4041 0.071 Uiso 1 1 calc R U . . .
C23 C 1.1499(4) 0.8289(3) 0.33846(13) 0.0562(8) Uani 1 1 d . . . . .
H23 H 1.1660 0.8942 0.3600 0.067 Uiso 1 1 calc R U . . .
C24 C 1.1686(3) 0.8265(2) 0.27982(11) 0.0441(6) Uani 1 1 d . . . . .
H24 H 1.1969 0.8907 0.2626 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7624(3) 0.5313(3) 0.11918(15) 0.0609(8) Uani 1 1 d . . . . .
C26 C 0.8568(4) 0.4956(3) 0.07432(16) 0.0643(9) Uani 1 1 d . . . . .
C27 C 0.9700(5) 0.4067(3) 0.0986(3) 0.1053(16) Uani 1 1 d . . . . .
H27A H 1.0347 0.3943 0.0709 0.158 Uiso 1 1 calc R U . . .
H27B H 0.9200 0.3391 0.1045 0.158 Uiso 1 1 calc R U . . .
H27C H 1.0260 0.4310 0.1356 0.158 Uiso 1 1 calc R U . . .
C28 C 0.7806(5) 0.4586(4) 0.01390(19) 0.0898(13) Uani 1 1 d . . . . .
H28A H 0.7258 0.5192 -0.0061 0.135 Uiso 1 1 calc R U . . .
H28B H 0.7149 0.3988 0.0181 0.135 Uiso 1 1 calc R U . . .
H28C H 0.8525 0.4342 -0.0087 0.135 Uiso 1 1 calc R U . . .
C29 C 0.6125(4) 0.5782(5) 0.0898(3) 0.128(2) Uani 1 1 d . . . . .
H29A H 0.5758 0.6263 0.1171 0.192 Uiso 1 1 calc R U . . .
H29B H 0.5446 0.5186 0.0790 0.192 Uiso 1 1 calc R U . . .
H29C H 0.6236 0.6191 0.0550 0.192 Uiso 1 1 calc R U . . .
C30 C 0.7339(7) 0.4446(5) 0.1630(3) 0.126(2) Uani 1 1 d . . . . .
H30A H 0.8255 0.4209 0.1860 0.189 Uiso 1 1 calc R U . . .
H30B H 0.6850 0.3825 0.1420 0.189 Uiso 1 1 calc R U . . .
H30C H 0.6729 0.4752 0.1887 0.189 Uiso 1 1 calc R U . . .
O1 O 0.8445(3) 0.62401(19) 0.14961(10) 0.0682(7) Uani 1 1 d . . . . .
O2 O 0.9424(2) 0.59698(16) 0.06767(9) 0.0584(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B2 O2 1.349(3) . ?
B2 O1 1.360(4) . ?
B2 C8 1.601(3) . ?
C1 C2 1.401(5) . ?
C1 C6 1.403(4) . ?
C1 C7 1.501(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(4) . ?
C5 C17 1.486(4) . ?
C6 C8 1.539(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.545(3) . ?
C8 C15 1.582(3) . ?
C9 C14 1.372(4) . ?
C9 C10 1.398(3) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C19 1.506(3) . ?
C15 C16 1.514(3) . ?
C15 C17 1.531(3) . ?
C16 C17 1.523(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.508(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.389(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O1 1.461(3) . ?
C25 C30 1.508(6) . ?
C25 C26 1.526(5) . ?
C25 C29 1.538(6) . ?
C26 O2 1.482(4) . ?
C26 C28 1.508(5) . ?
C26 C27 1.535(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O2 B2 O1 112.4(2) . . ?
O2 B2 C8 122.8(2) . . ?
O1 B2 C8 124.5(2) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C7 120.3(3) . . ?
C6 C1 C7 122.4(3) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 C17 111.5(2) . . ?
C4 C5 C17 127.4(2) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C8 111.8(2) . . ?
C1 C6 C8 127.4(2) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 108.03(18) . . ?
C6 C8 C15 101.95(18) . . ?
C9 C8 C15 110.19(17) . . ?
C6 C8 B2 113.86(19) . . ?
C9 C8 B2 116.1(2) . . ?
C15 C8 B2 105.74(18) . . ?
C14 C9 C10 117.1(2) . . ?
C14 C9 C8 123.4(2) . . ?
C10 C9 C8 119.5(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 121.4(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C19 C15 C16 116.96(19) . . ?
C19 C15 C17 122.80(19) . . ?
C16 C15 C17 60.02(15) . . ?
C19 C15 C8 119.77(19) . . ?
C16 C15 C8 115.42(19) . . ?
C17 C15 C8 107.84(19) . . ?
C15 C16 C17 60.54(15) . . ?
C15 C16 H16A 117.7 . . ?
C17 C16 H16A 117.7 . . ?
C15 C16 H16B 117.7 . . ?
C17 C16 H16B 117.7 . . ?
H16A C16 H16B 114.8 . . ?
C5 C17 C18 120.6(2) . . ?
C5 C17 C16 110.8(2) . . ?
C18 C17 C16 120.8(2) . . ?
C5 C17 C15 105.92(19) . . ?
C18 C17 C15 124.1(2) . . ?
C16 C17 C15 59.44(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C15 122.5(2) . . ?
C20 C19 C15 120.0(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
O1 C25 C30 110.6(3) . . ?
O1 C25 C26 103.3(2) . . ?
C30 C25 C26 116.2(4) . . ?
O1 C25 C29 106.1(3) . . ?
C30 C25 C29 107.3(4) . . ?
C26 C25 C29 112.8(3) . . ?
O2 C26 C28 108.8(3) . . ?
O2 C26 C25 102.4(2) . . ?
C28 C26 C25 118.3(3) . . ?
O2 C26 C27 106.0(3) . . ?
C28 C26 C27 107.7(3) . . ?
C25 C26 C27 112.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B2 O1 C25 108.3(2) . . ?
B2 O2 C26 108.1(2) . . ?

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
C6 C1 C2 C3 -1.0(4) . . . . ?
C7 C1 C2 C3 177.0(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C3 C4 C5 C17 178.3(3) . . . . ?
C4 C5 C6 C1 2.1(4) . . . . ?
C17 C5 C6 C1 -178.3(2) . . . . ?
C4 C5 C6 C8 -171.7(2) . . . . ?
C17 C5 C6 C8 7.9(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C7 C1 C6 C5 -178.5(2) . . . . ?
C2 C1 C6 C8 172.2(2) . . . . ?
C7 C1 C6 C8 -5.8(4) . . . . ?
C5 C6 C8 C9 106.1(2) . . . . ?
C1 C6 C8 C9 -67.2(3) . . . . ?
C5 C6 C8 C15 -10.0(2) . . . . ?
C1 C6 C8 C15 176.7(2) . . . . ?
C5 C6 C8 B2 -123.4(2) . . . . ?
C1 C6 C8 B2 63.3(3) . . . . ?
O2 B2 C8 C6 9.7(3) . . . . ?
O1 B2 C8 C6 -176.7(2) . . . . ?
O2 B2 C8 C9 136.1(2) . . . . ?
O1 B2 C8 C9 -50.3(3) . . . . ?
O2 B2 C8 C15 -101.4(3) . . . . ?
O1 B2 C8 C15 72.2(3) . . . . ?
C6 C8 C9 C14 144.6(3) . . . . ?
C15 C8 C9 C14 -104.8(3) . . . . ?
B2 C8 C9 C14 15.3(3) . . . . ?
C6 C8 C9 C10 -36.0(3) . . . . ?
C15 C8 C9 C10 74.6(3) . . . . ?
B2 C8 C9 C10 -165.3(2) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -179.9(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C8 C9 C14 C13 -179.9(3) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C6 C8 C15 C19 155.54(18) . . . . ?
C9 C8 C15 C19 41.0(3) . . . . ?
B2 C8 C15 C19 -85.2(2) . . . . ?
C6 C8 C15 C16 -56.2(2) . . . . ?
C9 C8 C15 C16 -170.73(19) . . . . ?
B2 C8 C15 C16 63.1(2) . . . . ?
C6 C8 C15 C17 8.4(2) . . . . ?
C9 C8 C15 C17 -106.1(2) . . . . ?
B2 C8 C15 C17 127.73(19) . . . . ?
C19 C15 C16 C17 -114.1(2) . . . . ?
C8 C15 C16 C17 96.7(2) . . . . ?
C6 C5 C17 C18 -149.7(2) . . . . ?
C4 C5 C17 C18 29.9(4) . . . . ?
C6 C5 C17 C16 60.8(3) . . . . ?
C4 C5 C17 C16 -119.6(3) . . . . ?
C6 C5 C17 C15 -2.0(3) . . . . ?
C4 C5 C17 C15 177.6(2) . . . . ?
C15 C16 C17 C5 -96.7(2) . . . . ?
C15 C16 C17 C18 113.9(3) . . . . ?
C19 C15 C17 C5 -150.3(2) . . . . ?
C16 C15 C17 C5 105.1(2) . . . . ?
C8 C15 C17 C5 -4.4(2) . . . . ?
C19 C15 C17 C18 -4.0(3) . . . . ?
C16 C15 C17 C18 -108.6(3) . . . . ?
C8 C15 C17 C18 141.9(2) . . . . ?
C19 C15 C17 C16 104.5(2) . . . . ?
C8 C15 C17 C16 -109.6(2) . . . . ?
C16 C15 C19 C24 129.4(2) . . . . ?
C17 C15 C19 C24 59.2(3) . . . . ?
C8 C15 C19 C24 -82.8(3) . . . . ?
C16 C15 C19 C20 -48.7(3) . . . . ?
C17 C15 C19 C20 -118.9(3) . . . . ?
C8 C15 C19 C20 99.0(3) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C15 C19 C20 C21 177.4(2) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C15 C19 C24 C23 -177.9(2) . . . . ?
O1 C25 C26 O2 -22.7(3) . . . . ?
C30 C25 C26 O2 -144.0(3) . . . . ?
C29 C25 C26 O2 91.4(3) . . . . ?
O1 C25 C26 C28 -142.3(3) . . . . ?
C30 C25 C26 C28 96.4(5) . . . . ?
C29 C25 C26 C28 -28.1(5) . . . . ?
O1 C25 C26 C27 90.8(3) . . . . ?
C30 C25 C26 C27 -30.5(4) . . . . ?
C29 C25 C26 C27 -155.1(4) . . . . ?
O2 B2 O1 C25 -7.6(3) . . . . ?
C8 B2 O1 C25 178.3(2) . . . . ?
C30 C25 O1 B2 144.2(4) . . . . ?
C26 C25 O1 B2 19.2(3) . . . . ?
C29 C25 O1 B2 -99.6(4) . . . . ?
O1 B2 O2 C26 -8.1(3) . . . . ?
C8 B2 O2 C26 166.1(2) . . . . ?
C28 C26 O2 B2 145.4(3) . . . . ?
C25 C26 O2 B2 19.3(3) . . . . ?
C27 C26 O2 B2 -99.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765
C28 H28C O2 0.96 2.55 3.496(5) 170.4 3_765

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2353045'
loop_
_audit_author_name
_audit_author_address
'Xin-Xing Wu' lzu
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 B F6 O2'
_chemical_formula_weight         558.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.649(7)
_cell_length_b                   13.234(7)
_cell_length_c                   13.312(8)
_cell_angle_alpha                107.837(10)
_cell_angle_beta                 95.839(10)
_cell_angle_gamma                96.840(7)
_cell_volume                     1424.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2702
_cell_measurement_theta_min      2.397
_cell_measurement_theta_max      27.015

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7328
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4947
_reflns_number_gt                3146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-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)+(0.0100P)²+7.7527P] 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         4947
_refine_ls_number_parameters     366
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.2669
_refine_ls_wR_factor_gt          0.2353
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0417(7) 0.8784(5) 0.1817(6) 0.0453(15) Uani 1 1 d . . . . .
C1 C 0.5779(9) 0.4101(6) 0.2544(9) 0.089(3) Uani 1 1 d . . . . .
C2 C 0.5264(7) 0.5162(5) 0.2747(7) 0.0613(18) Uani 1 1 d . . . . .
C3 C 0.5045(8) 0.5555(5) 0.1909(6) 0.0686(19) Uani 1 1 d . . . . .
H3 H 0.518691 0.514626 0.122940 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4612(8) 0.6566(5) 0.2082(6) 0.0615(17) Uani 1 1 d . . . . .
H4 H 0.446812 0.683114 0.151361 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4392(6) 0.7178(4) 0.3081(5) 0.0460(13) Uani 1 1 d . . . . .
C6 C 0.4642(7) 0.6775(5) 0.3915(5) 0.0538(15) Uani 1 1 d . . . . .
H6 H 0.451719 0.718179 0.459885 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5075(7) 0.5771(5) 0.3740(6) 0.0649(18) Uani 1 1 d . . . . .
H7 H 0.523985 0.550859 0.430834 0.078 Uiso 1 1 calc R U . . .
C8 C -0.1074(8) 0.6378(6) 0.5949(6) 0.0651(18) Uani 1 1 d . . . . .
C9 C -0.0097(7) 0.6939(5) 0.5371(5) 0.0490(14) Uani 1 1 d . . . . .
C10 C 0.1071(7) 0.7783(5) 0.5932(5) 0.0581(16) Uani 1 1 d . . . . .
H10 H 0.126190 0.798700 0.667252 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1953(7) 0.8324(5) 0.5403(5) 0.0551(15) Uani 1 1 d . . . . .
H11 H 0.273498 0.889514 0.579267 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1708(6) 0.8039(4) 0.4305(4) 0.0415(12) Uani 1 1 d . . . . .
C13 C 0.0528(7) 0.7190(5) 0.3756(5) 0.0601(17) Uani 1 1 d . . . . .
H13 H 0.033627 0.697609 0.301528 0.072 Uiso 1 1 calc R U . . .
C14 C -0.0366(8) 0.6656(5) 0.4289(6) 0.0640(18) Uani 1 1 d . . . . .
H14 H -0.116540 0.609480 0.390510 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3867(6) 0.8239(4) 0.3234(4) 0.0427(13) Uani 1 1 d . . . . .
C16 C 0.2688(6) 0.8598(4) 0.3735(5) 0.0434(13) Uani 1 1 d . . . . .
C17 C 0.2400(6) 0.9677(4) 0.3618(4) 0.0425(13) Uani 1 1 d . . . . .
C18 C 0.2571(7) 1.0567(4) 0.4694(5) 0.0562(16) Uani 1 1 d . . . . .
H18A H 0.358237 1.061724 0.509309 0.084 Uiso 1 1 calc R U . . .
H18B H 0.175852 1.040112 0.508496 0.084 Uiso 1 1 calc R U . . .
H18C H 0.248060 1.123950 0.457743 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0736(6) 0.9561(4) 0.2995(5) 0.0492(14) Uani 1 1 d . . . . .
H19A H 0.055503 1.026846 0.298795 0.059 Uiso 1 1 calc R U . . .
H19B H -0.003248 0.931469 0.338531 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3660(6) 0.9874(4) 0.2965(4) 0.0442(13) Uani 1 1 d . . . . .
C21 C 0.4531(6) 0.9028(4) 0.2745(5) 0.0459(13) Uani 1 1 d . . . . .
C22 C 0.5784(7) 0.9062(5) 0.2190(5) 0.0589(16) Uani 1 1 d . . . . .
H22 H 0.639460 0.851610 0.206667 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6123(8) 0.9918(5) 0.1816(6) 0.0686(19) Uani 1 1 d . . . . .
H23 H 0.695442 0.993928 0.142770 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5246(8) 1.0736(5) 0.2012(6) 0.0666(18) Uani 1 1 d . . . . .
H24 H 0.547639 1.129962 0.174499 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4024(7) 1.0731(5) 0.2602(5) 0.0547(15) Uani 1 1 d . . . . .
H25 H 0.345289 1.129898 0.275331 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1797(14) 0.6764(10) 0.0315(10) 0.174(6) Uani 1 1 d . U . . .
H26A H -0.245933 0.730903 0.041251 0.261 Uiso 1 1 calc R U . . .
H26B H -0.185735 0.644287 0.086848 0.261 Uiso 1 1 calc R U . . .
H26C H -0.214177 0.622263 -0.036710 0.261 Uiso 1 1 calc R U . . .
C27 C 0.0951(10) 0.6450(6) -0.0129(7) 0.093(3) Uani 1 1 d . . . . .
H27A H 0.054954 0.614215 -0.087505 0.139 Uiso 1 1 calc R U . . .
H27B H 0.082167 0.590525 0.020798 0.139 Uiso 1 1 calc R U . . .
H27C H 0.204838 0.673404 -0.004190 0.139 Uiso 1 1 calc R U . . .
C28 C -0.1418(14) 0.8225(8) -0.0772(7) 0.141(5) Uani 1 1 d . . . . .
H28A H -0.157780 0.756285 -0.135486 0.211 Uiso 1 1 calc R U . . .
H28B H -0.109088 0.881292 -0.102174 0.211 Uiso 1 1 calc R U . . .
H28C H -0.238459 0.832271 -0.048485 0.211 Uiso 1 1 calc R U . . .
C29 C 0.1646(15) 0.8455(10) -0.0326(9) 0.174(6) Uani 1 1 d . . . . .
H29A H 0.241582 0.822177 0.008913 0.261 Uiso 1 1 calc R U . . .
H29B H 0.191894 0.921237 -0.019818 0.261 Uiso 1 1 calc R U . . .
H29C H 0.161980 0.807391 -0.106938 0.261 Uiso 1 1 calc R U . . .
C30 C 0.0081(12) 0.7322(7) 0.0367(7) 0.105(3) Uani 1 1 d . U . . .
C31 C -0.0224(15) 0.8189(8) 0.0045(7) 0.126(5) Uani 1 1 d . . . . .
F1 F 0.5042(10) 0.3386(4) 0.1775(8) 0.234(5) Uani 1 1 d . U . . .
F2 F 0.5620(12) 0.3705(6) 0.3335(9) 0.219(5) Uani 1 1 d . . . . .
F3 F 0.7203(6) 0.4093(4) 0.2505(6) 0.146(3) Uani 1 1 d . . . . .
F4 F -0.0313(6) 0.6275(5) 0.6799(4) 0.117(2) Uani 1 1 d . . . . .
F5 F -0.1734(6) 0.5382(4) 0.5346(4) 0.1078(17) Uani 1 1 d . . . . .
F6 F -0.2280(6) 0.6849(4) 0.6247(5) 0.121(2) Uani 1 1 d . . . . .
O3 O -0.0276(7) 0.9044(4) 0.1030(4) 0.098(2) Uani 1 1 d . . . . .
O4 O 0.0779(8) 0.7800(4) 0.1484(4) 0.110(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O3 1.311(8) . ?
B1 O4 1.327(8) . ?
B1 C19 1.565(9) . ?
C1 F1 1.216(10) . ?
C1 F3 1.240(9) . ?
C1 F2 1.324(12) . ?
C1 C2 1.479(9) . ?
C2 C7 1.358(10) . ?
C2 C3 1.373(10) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(8) . ?
C5 C15 1.489(7) . ?
C6 C7 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 F4 1.302(8) . ?
C8 F6 1.312(8) . ?
C8 F5 1.337(8) . ?
C8 C9 1.481(9) . ?
C9 C14 1.360(9) . ?
C9 C10 1.375(8) . ?
C10 C11 1.371(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(8) . ?
C12 C16 1.471(8) . ?
C13 C14 1.374(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.331(8) . ?
C15 C21 1.481(8) . ?
C16 C17 1.529(7) . ?
C17 C20 1.508(8) . ?
C17 C18 1.530(8) . ?
C17 C19 1.553(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.379(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.377(8) . ?
C22 C23 1.383(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.687(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.476(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C31 1.437(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.765(16) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.386(12) . ?
C30 O4 1.458(9) . ?
C31 O3 1.455(9) . ?

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
O3 B1 O4 111.7(6) . . ?
O3 B1 C19 122.5(5) . . ?
O4 B1 C19 125.8(6) . . ?
F1 C1 F3 108.5(10) . . ?
F1 C1 F2 102.7(8) . . ?
F3 C1 F2 99.8(8) . . ?
F1 C1 C2 115.6(8) . . ?
F3 C1 C2 115.8(6) . . ?
F2 C1 C2 112.6(9) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 121.9(8) . . ?
C3 C2 C1 118.3(8) . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C15 119.7(5) . . ?
C6 C5 C15 121.8(5) . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.8(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
F4 C8 F6 106.8(7) . . ?
F4 C8 F5 105.6(6) . . ?
F6 C8 F5 103.6(6) . . ?
F4 C8 C9 114.4(6) . . ?
F6 C8 C9 112.8(6) . . ?
F5 C8 C9 112.7(6) . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 C8 121.0(6) . . ?
C10 C9 C8 119.9(6) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C16 121.5(5) . . ?
C13 C12 C16 121.1(5) . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C14 C13 120.8(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C21 109.4(5) . . ?
C16 C15 C5 127.2(5) . . ?
C21 C15 C5 123.2(5) . . ?
C15 C16 C12 126.1(5) . . ?
C15 C16 C17 111.5(5) . . ?
C12 C16 C17 122.3(5) . . ?
C20 C17 C16 101.2(4) . . ?
C20 C17 C18 112.4(5) . . ?
C16 C17 C18 112.6(5) . . ?
C20 C17 C19 110.9(5) . . ?
C16 C17 C19 110.2(4) . . ?
C18 C17 C19 109.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 B1 116.6(5) . . ?
C17 C19 H19A 108.2 . . ?
B1 C19 H19A 108.2 . . ?
C17 C19 H19B 108.2 . . ?
B1 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C25 C20 C21 120.2(5) . . ?
C25 C20 C17 129.5(5) . . ?
C21 C20 C17 110.3(5) . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 C15 132.3(5) . . ?
C20 C21 C15 107.6(5) . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.1(6) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C30 C26 H26A 109.5 . . ?
C30 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C30 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 O4 104.6(7) . . ?
C31 C30 C27 128.9(10) . . ?
O4 C30 C27 107.6(7) . . ?
C31 C30 C26 98.3(9) . . ?
O4 C30 C26 108.4(9) . . ?
C27 C30 C26 107.7(8) . . ?
C30 C31 C28 128.9(10) . . ?
C30 C31 O3 104.6(7) . . ?
C28 C31 O3 109.4(7) . . ?
C30 C31 C29 96.0(9) . . ?
C28 C31 C29 109.2(10) . . ?
O3 C31 C29 106.4(9) . . ?
B1 O3 C31 107.5(5) . . ?
B1 O4 C30 106.9(6) . . ?

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
F1 C1 C2 C7 134.5(11) . . . . ?
F3 C1 C2 C7 -97.1(11) . . . . ?
F2 C1 C2 C7 16.9(11) . . . . ?
F1 C1 C2 C3 -48.5(13) . . . . ?
F3 C1 C2 C3 79.9(11) . . . . ?
F2 C1 C2 C3 -166.2(8) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C5 C15 -177.6(6) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C15 C5 C6 C7 177.7(5) . . . . ?
C3 C2 C7 C6 1.0(10) . . . . ?
C1 C2 C7 C6 177.9(6) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
F4 C8 C9 C14 145.3(7) . . . . ?
F6 C8 C9 C14 -92.3(8) . . . . ?
F5 C8 C9 C14 24.7(9) . . . . ?
F4 C8 C9 C10 -36.8(9) . . . . ?
F6 C8 C9 C10 85.6(8) . . . . ?
F5 C8 C9 C10 -157.4(6) . . . . ?
C14 C9 C10 C11 -0.4(9) . . . . ?
C8 C9 C10 C11 -178.4(6) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C10 C11 C12 C16 -178.1(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C16 C12 C13 C14 178.8(6) . . . . ?
C10 C9 C14 C13 1.1(10) . . . . ?
C8 C9 C14 C13 179.0(6) . . . . ?
C12 C13 C14 C9 -1.1(11) . . . . ?
C4 C5 C15 C16 130.4(7) . . . . ?
C6 C5 C15 C16 -48.4(9) . . . . ?
C4 C5 C15 C21 -43.9(8) . . . . ?
C6 C5 C15 C21 137.2(6) . . . . ?
C21 C15 C16 C12 178.9(5) . . . . ?
C5 C15 C16 C12 4.0(10) . . . . ?
C21 C15 C16 C17 1.2(6) . . . . ?
C5 C15 C16 C17 -173.7(5) . . . . ?
C11 C12 C16 C15 101.6(7) . . . . ?
C13 C12 C16 C15 -76.8(8) . . . . ?
C11 C12 C16 C17 -80.9(7) . . . . ?
C13 C12 C16 C17 100.6(7) . . . . ?
C15 C16 C17 C20 -0.8(6) . . . . ?
C12 C16 C17 C20 -178.6(5) . . . . ?
C15 C16 C17 C18 -121.0(6) . . . . ?
C12 C16 C17 C18 61.2(7) . . . . ?
C15 C16 C17 C19 116.5(5) . . . . ?
C12 C16 C17 C19 -61.3(7) . . . . ?
C20 C17 C19 B1 48.3(6) . . . . ?
C16 C17 C19 B1 -62.9(7) . . . . ?
C18 C17 C19 B1 172.8(5) . . . . ?
O3 B1 C19 C17 -134.3(7) . . . . ?
O4 B1 C19 C17 46.4(9) . . . . ?
C16 C17 C20 C25 -179.3(6) . . . . ?
C18 C17 C20 C25 -58.9(8) . . . . ?
C19 C17 C20 C25 63.9(7) . . . . ?
C16 C17 C20 C21 0.0(6) . . . . ?
C18 C17 C20 C21 120.4(5) . . . . ?
C19 C17 C20 C21 -116.8(5) . . . . ?
C25 C20 C21 C22 1.7(9) . . . . ?
C17 C20 C21 C22 -177.6(5) . . . . ?
C25 C20 C21 C15 -180.0(5) . . . . ?
C17 C20 C21 C15 0.6(6) . . . . ?
C16 C15 C21 C22 176.8(7) . . . . ?
C5 C15 C21 C22 -8.0(10) . . . . ?
C16 C15 C21 C20 -1.2(7) . . . . ?
C5 C15 C21 C20 174.0(5) . . . . ?
C20 C21 C22 C23 -2.7(10) . . . . ?
C15 C21 C22 C23 179.5(6) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C21 C20 C25 C24 0.6(9) . . . . ?
C17 C20 C25 C24 179.9(6) . . . . ?
C23 C24 C25 C20 -2.1(11) . . . . ?
O4 C30 C31 C28 -151.9(12) . . . . ?
C27 C30 C31 C28 80.5(18) . . . . ?
C26 C30 C31 C28 -40.4(15) . . . . ?
O4 C30 C31 O3 -21.2(12) . . . . ?
C27 C30 C31 O3 -148.9(9) . . . . ?
C26 C30 C31 O3 90.3(9) . . . . ?
O4 C30 C31 C29 87.5(8) . . . . ?
C27 C30 C31 C29 -40.1(12) . . . . ?
C26 C30 C31 C29 -160.9(7) . . . . ?
O4 B1 O3 C31 -6.7(10) . . . . ?
C19 B1 O3 C31 174.0(8) . . . . ?
C30 C31 O3 B1 18.1(12) . . . . ?
C28 C31 O3 B1 159.3(9) . . . . ?
C29 C31 O3 B1 -82.9(9) . . . . ?
O3 B1 O4 C30 -6.9(10) . . . . ?
C19 B1 O4 C30 172.4(7) . . . . ?
C31 C30 O4 B1 18.1(11) . . . . ?
C27 C30 O4 B1 157.9(8) . . . . ?
C26 C30 O4 B1 -85.9(9) . . . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.066



# start Validation Reply Form
_vrf_PLAT413_9                   
;
PROBLEM: Short Inter XH3 .. XHn     H27C     ..H29A     .       1.91 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: We did not find
more reasonable model for it due to the weak diffraction.
;


# end Validation Reply Form
