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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cya81p
_database_code_depnum_ccdc_archive 'CCDC 2087978'
loop_
_audit_author_name
_audit_author_address
'cheng biao'
;Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H40 B10 O4'
_chemical_formula_weight         656.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.417(8)
_cell_length_b                   13.107(9)
_cell_length_c                   14.452(10)
_cell_angle_alpha                82.25(2)
_cell_angle_beta                 69.77(2)
_cell_angle_gamma                86.78(2)
_cell_volume                     1834(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    301
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49399
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6610
_reflns_number_gt                4266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1109P)²+0.4480P] 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     SHELXL
_refine_ls_extinction_coef       0.091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6610
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
O1 O 0.2268(2) 0.02327(14) 0.36394(15) 0.0724(6) Uani 1 1 d . . . . .
O2 O 0.35014(16) 0.14787(11) 0.37756(12) 0.0531(4) Uani 1 1 d . . . . .
O3 O 0.08092(18) 0.27086(13) 0.42446(12) 0.0609(5) Uani 1 1 d . . . . .
O4 O 0.1552(3) 0.42685(17) 0.43412(16) 0.0975(8) Uani 1 1 d . . . . .
C1 C 0.2247(2) 0.18299(17) 0.26434(17) 0.0479(6) Uani 1 1 d . . . . .
C2 C 0.0589(3) 0.1815(2) 0.2764(2) 0.0633(7) Uani 1 1 d . . . . .
C11 C -0.0378(3) 0.1041(3) 0.3529(3) 0.0843(9) Uani 1 1 d . . . . .
H11A H -0.1281 0.1143 0.3495 0.126 Uiso 1 1 calc R U . . .
H11B H -0.0065 0.0355 0.3395 0.126 Uiso 1 1 calc R U . . .
H11C H -0.0398 0.1135 0.4182 0.126 Uiso 1 1 calc R U . . .
C12 C 0.2669(2) 0.11001(18) 0.33764(18) 0.0516(6) Uani 1 1 d . . . . .
C13 C 0.4200(2) 0.24415(16) 0.34982(16) 0.0449(5) Uani 1 1 d . . . . .
C14 C 0.5033(2) 0.2462(2) 0.41384(17) 0.0552(6) Uani 1 1 d . . . . .
C15 C 0.5531(3) 0.1555(3) 0.4502(2) 0.0731(8) Uani 1 1 d . . . . .
H15A H 0.5408 0.0936 0.4297 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6206(3) 0.1565(4) 0.5167(3) 0.1040(14) Uani 1 1 d . . . . .
H16A H 0.6534 0.0951 0.5411 0.125 Uiso 1 1 calc R U . . .
C17 C 0.6401(4) 0.2461(6) 0.5470(3) 0.1285(19) Uani 1 1 d . . . . .
H17A H 0.6856 0.2457 0.5922 0.154 Uiso 1 1 calc R U . . .
C18 C 0.5935(5) 0.3367(4) 0.5115(3) 0.1196(15) Uani 1 1 d . . . . .
H18A H 0.6090 0.3981 0.5314 0.143 Uiso 1 1 calc R U . . .
C19 C 0.5224(3) 0.3374(3) 0.4456(2) 0.0835(9) Uani 1 1 d . . . . .
H19A H 0.4879 0.3990 0.4230 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4016(2) 0.31645(16) 0.28092(16) 0.0455(6) Uani 1 1 d . . . . .
C21 C 0.4920(3) 0.40938(17) 0.24307(17) 0.0523(6) Uani 1 1 d . . . . .
C22 C 0.6332(3) 0.3995(2) 0.2030(2) 0.0671(7) Uani 1 1 d . . . . .
H22A H 0.6727 0.3341 0.2003 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7161(4) 0.4842(3) 0.1672(3) 0.0891(10) Uani 1 1 d . . . . .
H23A H 0.8105 0.4756 0.1410 0.107 Uiso 1 1 calc R U . . .
C24 C 0.6608(5) 0.5800(3) 0.1699(3) 0.1030(12) Uani 1 1 d . . . . .
H24A H 0.7170 0.6373 0.1457 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5215(5) 0.5926(2) 0.2083(3) 0.1070(13) Uani 1 1 d . . . . .
H25A H 0.4836 0.6586 0.2101 0.128 Uiso 1 1 calc R U . . .
C26 C 0.4360(4) 0.5072(2) 0.2449(2) 0.0806(9) Uani 1 1 d . . . . .
H26A H 0.3417 0.5164 0.2705 0.097 Uiso 1 1 calc R U . . .
C27 C 0.1090(3) 0.3444(2) 0.4753(2) 0.0686(8) Uani 1 1 d . . . . .
C28 C 0.0749(3) 0.3087(2) 0.58523(19) 0.0713(8) Uani 1 1 d . . . . .
C29 C -0.0768(4) 0.3092(4) 0.6346(3) 0.1104(13) Uani 1 1 d . . . . .
H29A H -0.1125 0.3767 0.6217 0.166 Uiso 1 1 calc R U . . .
H29B H -0.1163 0.2602 0.6088 0.166 Uiso 1 1 calc R U . . .
H29C H -0.0991 0.2911 0.7049 0.166 Uiso 1 1 calc R U . . .
C30 C 0.1387(5) 0.2058(3) 0.6018(3) 0.1358(18) Uani 1 1 d . . . . .
H30A H 0.2360 0.2096 0.5686 0.204 Uiso 1 1 calc R U . . .
H30B H 0.1192 0.1863 0.6717 0.204 Uiso 1 1 calc R U . . .
H30C H 0.1020 0.1554 0.5756 0.204 Uiso 1 1 calc R U . . .
C31 C 0.1343(5) 0.3885(4) 0.6286(3) 0.1278(16) Uani 1 1 d . . . . .
H31A H 0.2321 0.3896 0.5979 0.192 Uiso 1 1 calc R U . . .
H31B H 0.0972 0.4554 0.6157 0.192 Uiso 1 1 calc R U . . .
H31C H 0.1106 0.3699 0.6990 0.192 Uiso 1 1 calc R U . . .
C32 C 0.4838(2) 0.17370(17) 0.10301(17) 0.0486(6) Uani 1 1 d . . . . .
C33 C 0.5227(2) 0.07260(17) 0.14773(17) 0.0511(6) Uani 1 1 d . . . . .
C34 C 0.6104(3) 0.0677(2) 0.2014(2) 0.0649(7) Uani 1 1 d . . . . .
H34A H 0.6441 0.1282 0.2110 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6483(3) -0.0259(3) 0.2411(2) 0.0813(9) Uani 1 1 d . . . . .
H35A H 0.7074 -0.0281 0.2770 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5992(4) -0.1159(3) 0.2276(3) 0.0904(11) Uani 1 1 d . . . . .
H36A H 0.6247 -0.1789 0.2546 0.108 Uiso 1 1 calc R U . . .
C37 C 0.5130(4) -0.1125(2) 0.1746(3) 0.0885(10) Uani 1 1 d . . . . .
H37A H 0.4806 -0.1734 0.1649 0.106 Uiso 1 1 calc R U . . .
C38 C 0.4734(3) -0.01938(19) 0.1353(2) 0.0674(7) Uani 1 1 d . . . . .
H38A H 0.4134 -0.0180 0.1001 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5773(3) 0.23547(19) 0.03377(18) 0.0558(6) Uani 1 1 d . . . . .
H39A H 0.5420 0.2973 0.0124 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7262(3) 0.2224(2) -0.01436(18) 0.0580(7) Uani 1 1 d . . . . .
C41 C 0.8069(3) 0.3108(2) -0.0462(2) 0.0713(8) Uani 1 1 d . . . . .
H41A H 0.7650 0.3752 -0.0393 0.086 Uiso 1 1 calc R U . . .
C42 C 0.9475(3) 0.3043(3) -0.0877(2) 0.0830(9) Uani 1 1 d . . . . .
H42A H 0.9996 0.3637 -0.1063 0.100 Uiso 1 1 calc R U . . .
C43 C 1.0098(3) 0.2105(3) -0.1015(2) 0.0836(10) Uani 1 1 d . . . . .
H43A H 1.1046 0.2061 -0.1292 0.100 Uiso 1 1 calc R U . . .
C44 C 0.9327(3) 0.1222(3) -0.0744(2) 0.0766(8) Uani 1 1 d . . . . .
H44A H 0.9756 0.0587 -0.0858 0.092 Uiso 1 1 calc R U . . .
C45 C 0.7921(3) 0.1275(2) -0.0303(2) 0.0665(7) Uani 1 1 d . . . . .
H45A H 0.7412 0.0674 -0.0112 0.080 Uiso 1 1 calc R U . . .
B3 B 0.1171(3) 0.2824(2) 0.3213(2) 0.0538(7) Uani 1 1 d . . . . .
B4 B 0.2893(3) 0.30257(19) 0.23562(19) 0.0464(6) Uani 1 1 d . . . . .
B5 B 0.3310(3) 0.2143(2) 0.1419(2) 0.0498(7) Uani 1 1 d . . . . .
B6 B 0.1808(3) 0.1351(3) 0.1743(2) 0.0622(8) Uani 1 1 d . . . . .
H6 H 0.1895 0.0538 0.1613 0.075 Uiso 1 1 calc R U . . .
B7 B 0.0051(3) 0.3040(3) 0.2520(2) 0.0709(9) Uani 1 1 d . . . . .
H7 H -0.1003 0.3317 0.2867 0.085 Uiso 1 1 calc R U . . .
B8 B 0.1504(3) 0.3847(2) 0.2233(2) 0.0602(8) Uani 1 1 d . . . . .
H8 H 0.1408 0.4653 0.2384 0.072 Uiso 1 1 calc R U . . .
B9 B 0.2792(3) 0.3443(2) 0.1154(2) 0.0567(7) Uani 1 1 d . . . . .
H9 H 0.3519 0.3999 0.0616 0.068 Uiso 1 1 calc R U . . .
B10 B 0.2122(3) 0.2387(3) 0.0784(2) 0.0653(8) Uani 1 1 d . . . . .
H10 H 0.2414 0.2255 0.0002 0.078 Uiso 1 1 calc R U . . .
B11 B 0.0436(3) 0.2155(3) 0.1629(3) 0.0757(10) Uani 1 1 d . . . . .
H11 H -0.0366 0.1867 0.1401 0.091 Uiso 1 1 calc R U . . .
B12 B 0.1040(3) 0.3436(3) 0.1266(2) 0.0717(9) Uani 1 1 d . . . . .
H12 H 0.0634 0.3988 0.0789 0.086 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
O1 C12 1.199(3) . ?
O2 C12 1.342(3) . ?
O2 C13 1.431(3) . ?
O3 C27 1.387(3) . ?
O3 B3 1.394(3) . ?
O4 C27 1.200(3) . ?
C1 C12 1.494(3) . ?
C1 C2 1.676(4) . ?
C1 B4 1.683(4) . ?
C1 B6 1.722(4) . ?
C1 B5 1.740(4) . ?
C1 B3 1.766(4) . ?
C2 C11 1.519(4) . ?
C2 B11 1.700(5) . ?
C2 B7 1.703(4) . ?
C2 B6 1.738(4) . ?
C2 B3 1.769(4) . ?
C13 C20 1.335(3) . ?
C13 C14 1.475(3) . ?
C14 C15 1.382(4) . ?
C14 C19 1.384(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.356(6) . ?
C17 C18 1.360(7) . ?
C18 C19 1.392(5) . ?
C20 C21 1.504(3) . ?
C20 B4 1.555(4) . ?
C21 C26 1.379(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.352(5) . ?
C24 C25 1.371(6) . ?
C25 C26 1.396(5) . ?
C27 C28 1.515(4) . ?
C28 C29 1.492(5) . ?
C28 C30 1.497(4) . ?
C28 C31 1.545(5) . ?
C32 C39 1.342(3) . ?
C32 C33 1.493(3) . ?
C32 B5 1.581(4) . ?
C33 C34 1.382(4) . ?
C33 C38 1.393(4) . ?
C34 C35 1.379(4) . ?
C35 C36 1.375(5) . ?
C36 C37 1.363(5) . ?
C37 C38 1.378(4) . ?
C39 C40 1.475(4) . ?
C40 C45 1.394(4) . ?
C40 C41 1.400(4) . ?
C41 C42 1.379(4) . ?
C42 C43 1.363(5) . ?
C43 C44 1.380(4) . ?
C44 C45 1.382(4) . ?
B3 B8 1.767(4) . ?
B3 B7 1.772(4) . ?
B3 B4 1.802(4) . ?
B4 B9 1.787(4) . ?
B4 B8 1.798(4) . ?
B4 B5 1.822(4) . ?
B5 B10 1.772(4) . ?
B5 B9 1.790(4) . ?
B5 B6 1.815(4) . ?
B6 B10 1.761(5) . ?
B6 B11 1.768(5) . ?
B7 B12 1.769(5) . ?
B7 B11 1.777(5) . ?
B7 B8 1.791(5) . ?
B8 B12 1.783(4) . ?
B8 B9 1.791(4) . ?
B9 B12 1.777(5) . ?
B9 B10 1.804(5) . ?
B10 B11 1.773(5) . ?
B10 B12 1.785(4) . ?
B11 B12 1.773(6) . ?

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
C12 O2 C13 128.82(17) . . ?
C27 O3 B3 122.9(2) . . ?
C12 C1 C2 115.9(2) . . ?
C12 C1 B4 118.0(2) . . ?
C2 C1 B4 112.76(18) . . ?
C12 C1 B6 119.3(2) . . ?
C2 C1 B6 61.53(16) . . ?
B4 C1 B6 116.5(2) . . ?
C12 C1 B5 122.75(19) . . ?
C2 C1 B5 112.86(18) . . ?
B4 C1 B5 64.31(15) . . ?
B6 C1 B5 63.24(17) . . ?
C12 C1 B3 111.81(19) . . ?
C2 C1 B3 61.80(16) . . ?
B4 C1 B3 62.97(16) . . ?
B6 C1 B3 115.23(19) . . ?
B5 C1 B3 116.53(18) . . ?
C11 C2 C1 120.8(2) . . ?
C11 C2 B11 120.8(2) . . ?
C1 C2 B11 108.9(2) . . ?
C11 C2 B7 120.6(2) . . ?
C1 C2 B7 109.1(2) . . ?
B11 C2 B7 62.97(19) . . ?
C11 C2 B6 117.5(2) . . ?
C1 C2 B6 60.52(16) . . ?
B11 C2 B6 61.88(19) . . ?
B7 C2 B6 113.8(2) . . ?
C11 C2 B3 117.2(2) . . ?
C1 C2 B3 61.60(15) . . ?
B11 C2 B3 113.5(2) . . ?
B7 C2 B3 61.34(17) . . ?
B6 C2 B3 114.2(2) . . ?
O1 C12 O2 120.1(2) . . ?
O1 C12 C1 123.7(2) . . ?
O2 C12 C1 116.2(2) . . ?
C20 C13 O2 122.8(2) . . ?
C20 C13 C14 129.8(2) . . ?
O2 C13 C14 107.28(18) . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 C13 120.1(2) . . ?
C19 C14 C13 120.7(2) . . ?
C16 C15 C14 120.1(3) . . ?
C17 C16 C15 120.7(4) . . ?
C16 C17 C18 120.4(4) . . ?
C17 C18 C19 120.0(4) . . ?
C14 C19 C18 119.9(4) . . ?
C13 C20 C21 121.0(2) . . ?
C13 C20 B4 119.8(2) . . ?
C21 C20 B4 119.20(19) . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 C20 120.6(2) . . ?
C22 C21 C20 121.4(2) . . ?
C23 C22 C21 121.6(3) . . ?
C24 C23 C22 120.2(4) . . ?
C23 C24 C25 119.8(3) . . ?
C24 C25 C26 120.7(3) . . ?
C21 C26 C25 119.8(3) . . ?
O4 C27 O3 121.9(2) . . ?
O4 C27 C28 125.2(3) . . ?
O3 C27 C28 112.8(3) . . ?
C29 C28 C30 112.8(3) . . ?
C29 C28 C27 108.9(3) . . ?
C30 C28 C27 111.1(2) . . ?
C29 C28 C31 107.8(3) . . ?
C30 C28 C31 108.7(3) . . ?
C27 C28 C31 107.3(3) . . ?
C39 C32 C33 121.7(2) . . ?
C39 C32 B5 118.0(2) . . ?
C33 C32 B5 120.2(2) . . ?
C34 C33 C38 118.3(2) . . ?
C34 C33 C32 120.8(2) . . ?
C38 C33 C32 121.0(2) . . ?
C35 C34 C33 120.7(3) . . ?
C36 C35 C34 120.3(3) . . ?
C37 C36 C35 119.8(3) . . ?
C36 C37 C38 120.5(3) . . ?
C37 C38 C33 120.5(3) . . ?
C32 C39 C40 131.2(2) . . ?
C45 C40 C41 117.7(3) . . ?
C45 C40 C39 124.2(2) . . ?
C41 C40 C39 118.1(2) . . ?
C42 C41 C40 121.3(3) . . ?
C43 C42 C41 119.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C44 C45 120.5(3) . . ?
C44 C45 C40 120.4(3) . . ?
O3 B3 C1 113.8(2) . . ?
O3 B3 B8 137.4(2) . . ?
C1 B3 B8 102.59(19) . . ?
O3 B3 C2 113.6(2) . . ?
C1 B3 C2 56.61(15) . . ?
B8 B3 C2 104.5(2) . . ?
O3 B3 B7 127.0(2) . . ?
C1 B3 B7 102.2(2) . . ?
B8 B3 B7 60.81(19) . . ?
C2 B3 B7 57.49(17) . . ?
O3 B3 B4 124.3(2) . . ?
C1 B3 B4 56.25(14) . . ?
B8 B3 B4 60.47(16) . . ?
C2 B3 B4 103.07(18) . . ?
B7 B3 B4 107.7(2) . . ?
C20 B4 C1 113.01(18) . . ?
C20 B4 B9 131.7(2) . . ?
C1 B4 B9 104.12(19) . . ?
C20 B4 B8 131.9(2) . . ?
C1 B4 B8 104.7(2) . . ?
B9 B4 B8 59.96(15) . . ?
C20 B4 B3 116.9(2) . . ?
C1 B4 B3 60.77(15) . . ?
B9 B4 B3 107.7(2) . . ?
B8 B4 B3 58.79(16) . . ?
C20 B4 B5 116.06(19) . . ?
C1 B4 B5 59.37(15) . . ?
B9 B4 B5 59.47(15) . . ?
B8 B4 B5 108.34(19) . . ?
B3 B4 B5 110.7(2) . . ?
C32 B5 C1 121.8(2) . . ?
C32 B5 B10 129.5(2) . . ?
C1 B5 B10 102.3(2) . . ?
C32 B5 B9 124.2(2) . . ?
C1 B5 B9 101.65(18) . . ?
B10 B5 B9 60.87(17) . . ?
C32 B5 B6 124.9(2) . . ?
C1 B5 B6 57.89(15) . . ?
B10 B5 B6 58.81(18) . . ?
B9 B5 B6 106.9(2) . . ?
C32 B5 B4 117.0(2) . . ?
C1 B5 B4 56.32(14) . . ?
B10 B5 B4 107.10(19) . . ?
B9 B5 B4 59.28(15) . . ?
B6 B5 B4 105.5(2) . . ?
C1 B6 C2 57.95(16) . . ?
C1 B6 B10 103.4(2) . . ?
C2 B6 B10 104.9(2) . . ?
C1 B6 B11 103.8(2) . . ?
C2 B6 B11 57.98(18) . . ?
B10 B6 B11 60.3(2) . . ?
C1 B6 B5 58.87(15) . . ?
C2 B6 B5 106.4(2) . . ?
B10 B6 B5 59.37(17) . . ?
B11 B6 B5 108.2(2) . . ?
C2 B7 B12 105.0(2) . . ?
C2 B7 B3 61.17(17) . . ?
B12 B7 B3 108.2(2) . . ?
C2 B7 B11 58.42(19) . . ?
B12 B7 B11 60.0(2) . . ?
B3 B7 B11 109.7(2) . . ?
C2 B7 B8 106.2(2) . . ?
B12 B7 B8 60.08(19) . . ?
B3 B7 B8 59.46(17) . . ?
B11 B7 B8 108.5(2) . . ?
B3 B8 B12 107.8(2) . . ?
B3 B8 B9 109.0(2) . . ?
B12 B8 B9 59.63(18) . . ?
B3 B8 B7 59.73(18) . . ?
B12 B8 B7 59.35(19) . . ?
B9 B8 B7 107.3(2) . . ?
B3 B8 B4 60.73(15) . . ?
B12 B8 B4 106.7(2) . . ?
B9 B8 B4 59.71(15) . . ?
B7 B8 B4 107.1(2) . . ?
B12 B9 B4 107.5(2) . . ?
B12 B9 B5 108.0(2) . . ?
B4 B9 B5 61.26(14) . . ?
B12 B9 B8 59.94(18) . . ?
B4 B9 B8 60.33(16) . . ?
B5 B9 B8 110.1(2) . . ?
B12 B9 B10 59.79(18) . . ?
B4 B9 B10 107.2(2) . . ?
B5 B9 B10 59.06(17) . . ?
B8 B9 B10 108.1(2) . . ?
B6 B10 B5 61.81(17) . . ?
B6 B10 B11 60.03(19) . . ?
B5 B10 B11 109.9(2) . . ?
B6 B10 B12 107.8(2) . . ?
B5 B10 B12 108.4(2) . . ?
B11 B10 B12 59.8(2) . . ?
B6 B10 B9 108.6(2) . . ?
B5 B10 B9 60.07(16) . . ?
B11 B10 B9 107.6(2) . . ?
B12 B10 B9 59.34(18) . . ?
C2 B11 B6 60.14(17) . . ?
C2 B11 B12 105.0(2) . . ?
B6 B11 B12 108.1(2) . . ?
C2 B11 B10 106.0(2) . . ?
B6 B11 B10 59.65(19) . . ?
B12 B11 B10 60.5(2) . . ?
C2 B11 B7 58.61(18) . . ?
B6 B11 B7 108.8(2) . . ?
B12 B11 B7 59.8(2) . . ?
B10 B11 B7 108.6(3) . . ?
B7 B12 B11 60.2(2) . . ?
B7 B12 B9 108.9(2) . . ?
B11 B12 B9 108.8(2) . . ?
B7 B12 B8 60.57(19) . . ?
B11 B12 B8 109.1(2) . . ?
B9 B12 B8 60.42(17) . . ?
B7 B12 B10 108.4(2) . . ?
B11 B12 B10 59.8(2) . . ?
B9 B12 B10 60.87(18) . . ?
B8 B12 B10 109.3(2) . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.149

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_CB5058(LOW)
_database_code_depnum_ccdc_archive 'CCDC 2087981'
loop_
_audit_author_name
_audit_author_address
'cheng biao'
;Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-12-07 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            'C37 H36 B10 F4 O4'
_chemical_formula_weight         728.76

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   10.3780(8)
_cell_length_b                   21.2751(15)
_cell_length_c                   17.0225(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.702(2)
_cell_angle_gamma                90
_cell_volume                     3750.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1358
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43605
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6811
_reflns_number_gt                5116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6811
_refine_ls_number_parameters     525
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.070
_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
O1 O 0.3783(3) 0.33092(13) 0.74305(16) 0.0488(7) Uani 1 1 d . . . . .
O2 O 0.2900(3) 0.41318(14) 0.6786(2) 0.0673(10) Uani 1 1 d . . . . .
O3 O 0.6148(3) 0.20984(14) 0.72013(17) 0.0536(8) Uani 1 1 d . . . . .
O4 O 0.5838(2) 0.28234(12) 0.62918(15) 0.0388(7) Uani 1 1 d . . . . .
F1 F 0.8645(3) 0.48693(15) 0.4542(2) 0.0865(10) Uani 1 1 d . . . . .
F2 F 0.1505(3) 0.42454(11) 0.28305(15) 0.0609(7) Uani 1 1 d . . . . .
F3 F 0.9085(3) 0.05896(19) 0.5698(2) 0.1097(14) Uani 1 1 d . . . . .
F4 F 0.4782(2) 0.07471(12) 0.15001(14) 0.0573(7) Uani 1 1 d . . . . .
C1 C 0.3974(4) 0.22344(18) 0.6673(2) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.3243(4) 0.2109(2) 0.7496(2) 0.0479(11) Uani 1 1 d . . . . .
C11 C 0.4025(5) 0.2105(3) 0.8285(3) 0.0616(13) Uani 1 1 d . . . . .
H11A H 0.344906 0.202504 0.870798 0.092 Uiso 1 1 calc R U . . .
H11B H 0.468187 0.177434 0.828416 0.092 Uiso 1 1 calc R U . . .
H11C H 0.444680 0.251387 0.837028 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3657(4) 0.3938(2) 0.7283(3) 0.0472(11) Uani 1 1 d . . . . .
C13 C 0.4568(4) 0.4330(2) 0.7813(3) 0.0575(12) Uani 1 1 d D . . . .
C14 C 0.5866(9) 0.4096(6) 0.7861(9) 0.073(4) Uani 0.511(11) 1 d D . P A 1
H14A H 0.641055 0.436601 0.821010 0.110 Uiso 0.511(11) 1 calc R U P A 1
H14B H 0.587611 0.366660 0.807077 0.110 Uiso 0.511(11) 1 calc R U P A 1
H14C H 0.619725 0.409400 0.733486 0.110 Uiso 0.511(11) 1 calc R U P A 1
C15 C 0.4568(11) 0.5021(4) 0.7431(7) 0.064(3) Uani 0.511(11) 1 d D . P A 1
H15A H 0.368650 0.518851 0.739373 0.096 Uiso 0.511(11) 1 calc R U P A 1
H15B H 0.512681 0.529884 0.776184 0.096 Uiso 0.511(11) 1 calc R U P A 1
H15C H 0.489146 0.499779 0.690301 0.096 Uiso 0.511(11) 1 calc R U P A 1
C16 C 0.3835(11) 0.4418(6) 0.8564(6) 0.066(3) Uani 0.511(11) 1 d D . P A 1
H16A H 0.296791 0.458115 0.842266 0.100 Uiso 0.511(11) 1 calc R U P A 1
H16B H 0.376692 0.401271 0.883201 0.100 Uiso 0.511(11) 1 calc R U P A 1
H16C H 0.430410 0.471619 0.891629 0.100 Uiso 0.511(11) 1 calc R U P A 1
C14' C 0.5333(13) 0.3908(6) 0.8491(8) 0.080(5) Uani 0.489(11) 1 d D . P A 2
H14D H 0.568312 0.353104 0.825174 0.121 Uiso 0.489(11) 1 calc R U P A 2
H14E H 0.604054 0.415457 0.874459 0.121 Uiso 0.489(11) 1 calc R U P A 2
H14F H 0.473408 0.378361 0.888581 0.121 Uiso 0.489(11) 1 calc R U P A 2
C15' C 0.5741(10) 0.4467(7) 0.7312(8) 0.088(5) Uani 0.489(11) 1 d D . P A 2
H15D H 0.606601 0.407044 0.710750 0.132 Uiso 0.489(11) 1 calc R U P A 2
H15E H 0.546928 0.474328 0.687218 0.132 Uiso 0.489(11) 1 calc R U P A 2
H15F H 0.642690 0.467167 0.764227 0.132 Uiso 0.489(11) 1 calc R U P A 2
C16' C 0.4064(16) 0.4859(8) 0.8118(12) 0.112(8) Uani 0.489(11) 1 d . . P A 2
H16D H 0.473233 0.507491 0.844947 0.169 Uiso 0.489(11) 1 calc R U P A 2
H16E H 0.375170 0.513738 0.768851 0.169 Uiso 0.489(11) 1 calc R U P A 2
H16F H 0.334490 0.474534 0.843571 0.169 Uiso 0.489(11) 1 calc R U P A 2
C17 C 0.5402(4) 0.23626(18) 0.6745(2) 0.0394(9) Uani 1 1 d . . . . .
C18 C 0.5137(4) 0.31686(17) 0.5688(2) 0.0336(9) Uani 1 1 d . . . . .
C19 C 0.6054(4) 0.36110(18) 0.5359(2) 0.0364(9) Uani 1 1 d . . . . .
C20 C 0.7308(4) 0.34214(19) 0.5227(2) 0.0416(10) Uani 1 1 d . . . . .
H20A H 0.756520 0.299926 0.532971 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8177(4) 0.3845(2) 0.4948(3) 0.0518(11) Uani 1 1 d . . . . .
H21A H 0.903023 0.371776 0.485290 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7788(5) 0.4446(2) 0.4812(3) 0.0560(12) Uani 1 1 d . . . . .
C23 C 0.6570(5) 0.4656(2) 0.4941(3) 0.0562(12) Uani 1 1 d . . . . .
H23A H 0.633239 0.508133 0.484215 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5697(4) 0.42333(19) 0.5218(3) 0.0470(10) Uani 1 1 d . . . . .
H24A H 0.484783 0.436801 0.531256 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3879(4) 0.31005(17) 0.5514(2) 0.0330(8) Uani 1 1 d . . . . .
C26 C 0.3249(3) 0.34175(16) 0.4808(2) 0.0333(8) Uani 1 1 d . . . . .
C27 C 0.3683(4) 0.32935(17) 0.4063(2) 0.0351(9) Uani 1 1 d . . . . .
H27A H 0.438854 0.301499 0.401426 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3101(4) 0.35701(17) 0.3394(2) 0.0395(9) Uani 1 1 d . . . . .
H28A H 0.339519 0.348470 0.288791 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2087(4) 0.39706(18) 0.3484(2) 0.0431(10) Uani 1 1 d . . . . .
C30 C 0.1632(4) 0.4105(2) 0.4201(3) 0.0457(11) Uani 1 1 d . . . . .
H30A H 0.093018 0.438765 0.424193 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2210(4) 0.38237(17) 0.4867(2) 0.0392(9) Uani 1 1 d . . . . .
H31A H 0.189516 0.390873 0.536809 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4097(4) 0.15784(17) 0.5192(2) 0.0362(9) Uani 1 1 d . . . . .
C33 C 0.5418(4) 0.13078(18) 0.5357(2) 0.0380(9) Uani 1 1 d . . . . .
C34 C 0.6482(4) 0.1640(2) 0.5108(3) 0.0491(11) Uani 1 1 d . . . . .
H34A H 0.635303 0.203176 0.484785 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7717(5) 0.1404(3) 0.5235(3) 0.0666(15) Uani 1 1 d . . . . .
H35A H 0.844400 0.163145 0.507647 0.080 Uiso 1 1 calc R U . . .
C36 C 0.7861(5) 0.0832(3) 0.5598(4) 0.0706(16) Uani 1 1 d . . . . .
C37 C 0.6863(5) 0.0493(2) 0.5856(3) 0.0595(13) Uani 1 1 d . . . . .
H37A H 0.700611 0.009881 0.610937 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5628(4) 0.07389(19) 0.5737(3) 0.0480(11) Uani 1 1 d . . . . .
H38A H 0.491627 0.051342 0.592003 0.058 Uiso 1 1 calc R U . . .
C39 C 0.3582(4) 0.16477(17) 0.4448(2) 0.0390(9) Uani 1 1 d . . . . .
H39A H 0.279325 0.187569 0.440514 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4030(4) 0.14316(17) 0.3695(2) 0.0362(9) Uani 1 1 d . . . . .
C41 C 0.4846(4) 0.09131(18) 0.3611(2) 0.0416(10) Uani 1 1 d . . . . .
H41A H 0.523350 0.071329 0.406641 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5093(4) 0.06895(19) 0.2871(3) 0.0458(10) Uani 1 1 d . . . . .
H42A H 0.563555 0.033451 0.281656 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4547(4) 0.09858(19) 0.2220(2) 0.0425(10) Uani 1 1 d . . . . .
C44 C 0.3780(4) 0.15074(19) 0.2268(2) 0.0437(10) Uani 1 1 d . . . . .
H44A H 0.343955 0.171598 0.180680 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3518(4) 0.17200(18) 0.3006(2) 0.0388(9) Uani 1 1 d . . . . .
H45A H 0.297035 0.207472 0.304806 0.047 Uiso 1 1 calc R U . . .
B3 B 0.3045(5) 0.2844(2) 0.7038(3) 0.0436(11) Uani 1 1 d . . . . .
B4 B 0.3058(4) 0.2650(2) 0.6014(2) 0.0345(10) Uani 1 1 d . . . . .
B5 B 0.3278(4) 0.1813(2) 0.5883(3) 0.0375(10) Uani 1 1 d . . . . .
B6 B 0.3437(5) 0.1486(2) 0.6862(3) 0.0464(12) Uani 1 1 d . . . . .
H6 H 0.407180 0.106967 0.700180 0.056 Uiso 1 1 calc R U . . .
B7 B 0.1745(5) 0.2434(2) 0.7424(3) 0.0532(13) Uani 1 1 d . . . . .
H7 H 0.124410 0.262908 0.793392 0.064 Uiso 1 1 calc R U . . .
B8 B 0.1581(5) 0.2782(2) 0.6470(3) 0.0430(11) Uani 1 1 d . . . . .
H8 H 0.096680 0.320646 0.633667 0.052 Uiso 1 1 calc R U . . .
B9 B 0.1712(5) 0.2160(2) 0.5772(3) 0.0411(11) Uani 1 1 d . . . . .
H9 H 0.117560 0.218080 0.518021 0.049 Uiso 1 1 calc R U . . .
B10 B 0.1956(5) 0.1435(2) 0.6305(3) 0.0479(12) Uani 1 1 d . . . . .
H10 H 0.158068 0.097372 0.606832 0.057 Uiso 1 1 calc R U . . .
B11 B 0.1980(5) 0.1615(2) 0.7328(3) 0.0548(14) Uani 1 1 d . . . . .
H11 H 0.163827 0.127643 0.777328 0.066 Uiso 1 1 calc R U . . .
B12 B 0.0903(5) 0.2025(3) 0.6650(3) 0.0513(13) Uani 1 1 d . . . . .
H12 H -0.016701 0.195239 0.663538 0.062 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
O1 C12 1.366(5) . ?
O1 B3 1.395(6) . ?
O2 C12 1.190(5) . ?
O3 C17 1.201(5) . ?
O4 C17 1.344(5) . ?
O4 C18 1.424(4) . ?
F1 C22 1.366(5) . ?
F2 C29 1.363(4) . ?
F3 C36 1.371(5) . ?
F4 C43 1.363(5) . ?
C1 C17 1.504(6) . ?
C1 C2 1.658(6) . ?
C1 B4 1.676(5) . ?
C1 B6 1.724(6) . ?
C1 B5 1.734(6) . ?
C1 B3 1.754(6) . ?
C2 C11 1.523(6) . ?
C2 B11 1.690(7) . ?
C2 B7 1.700(7) . ?
C2 B6 1.729(7) . ?
C2 B3 1.753(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(6) . ?
C13 C16' 1.357(13) . ?
C13 C14 1.433(9) . ?
C13 C16 1.541(9) . ?
C13 C15' 1.558(11) . ?
C13 C15 1.608(9) . ?
C13 C14' 1.628(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C18 C25 1.327(5) . ?
C18 C19 1.475(5) . ?
C19 C24 1.391(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.380(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.357(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(7) . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.491(5) . ?
C25 B4 1.569(6) . ?
C26 C31 1.390(5) . ?
C26 C27 1.399(5) . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.367(6) . ?
C30 C31 1.384(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C39 1.351(5) . ?
C32 C33 1.496(5) . ?
C32 B5 1.576(6) . ?
C33 C38 1.383(5) . ?
C33 C34 1.400(6) . ?
C34 C35 1.380(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.368(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.358(8) . ?
C37 C38 1.387(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.464(5) . ?
C39 H39A 0.9500 . ?
C40 C45 1.398(5) . ?
C40 C41 1.404(5) . ?
C41 C42 1.387(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.365(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(6) . ?
C44 C45 1.379(6) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
B3 B8 1.754(7) . ?
B3 B7 1.768(7) . ?
B3 B4 1.793(6) . ?
B4 B9 1.771(6) . ?
B4 B8 1.784(7) . ?
B4 B5 1.813(6) . ?
B5 B10 1.781(7) . ?
B5 B9 1.784(6) . ?
B5 B6 1.804(7) . ?
B6 B10 1.758(8) . ?
B6 B11 1.774(8) . ?
B6 H6 1.1200 . ?
B7 B12 1.763(8) . ?
B7 B11 1.768(7) . ?
B7 B8 1.783(7) . ?
B7 H7 1.1200 . ?
B8 B9 1.789(7) . ?
B8 B12 1.791(7) . ?
B8 H8 1.1200 . ?
B9 B12 1.783(7) . ?
B9 B10 1.799(7) . ?
B9 H9 1.1200 . ?
B10 B11 1.783(8) . ?
B10 B12 1.789(8) . ?
B10 H10 1.1200 . ?
B11 B12 1.782(8) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O1 B3 124.3(3) . . ?
C17 O4 C18 128.0(3) . . ?
C17 C1 C2 117.5(3) . . ?
C17 C1 B4 118.2(3) . . ?
C2 C1 B4 112.3(3) . . ?
C17 C1 B6 118.7(3) . . ?
C2 C1 B6 61.4(3) . . ?
B4 C1 B6 115.9(3) . . ?
C17 C1 B5 121.1(3) . . ?
C2 C1 B5 112.4(3) . . ?
B4 C1 B5 64.2(2) . . ?
B6 C1 B5 62.9(3) . . ?
C17 C1 B3 113.4(3) . . ?
C2 C1 B3 61.8(3) . . ?
B4 C1 B3 63.0(3) . . ?
B6 C1 B3 115.1(3) . . ?
B5 C1 B3 116.5(3) . . ?
C11 C2 C1 120.0(4) . . ?
C11 C2 B11 120.6(4) . . ?
C1 C2 B11 110.4(3) . . ?
C11 C2 B7 119.9(4) . . ?
C1 C2 B7 109.9(3) . . ?
B11 C2 B7 62.9(3) . . ?
C11 C2 B6 118.0(4) . . ?
C1 C2 B6 61.2(3) . . ?
B11 C2 B6 62.5(3) . . ?
B7 C2 B6 114.2(4) . . ?
C11 C2 B3 115.9(4) . . ?
C1 C2 B3 61.8(3) . . ?
B11 C2 B3 114.3(3) . . ?
B7 C2 B3 61.6(3) . . ?
B6 C2 B3 114.9(3) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 121.4(4) . . ?
O2 C12 C13 126.2(4) . . ?
O1 C12 C13 112.4(4) . . ?
C16' C13 C12 116.3(7) . . ?
C14 C13 C12 113.0(6) . . ?
C14 C13 C16 120.5(8) . . ?
C12 C13 C16 103.8(5) . . ?
C16' C13 C15' 112.9(12) . . ?
C12 C13 C15' 104.9(5) . . ?
C14 C13 C15 108.5(8) . . ?
C12 C13 C15 106.2(5) . . ?
C16 C13 C15 103.8(8) . . ?
C16' C13 C14' 111.6(10) . . ?
C12 C13 C14' 112.1(5) . . ?
C15' C13 C14' 97.4(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3 C17 O4 119.1(4) . . ?
O3 C17 C1 124.0(4) . . ?
O4 C17 C1 116.9(3) . . ?
C25 C18 O4 123.6(3) . . ?
C25 C18 C19 129.4(3) . . ?
O4 C18 C19 106.9(3) . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 120.1(4) . . ?
C20 C19 C18 120.6(3) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C21 C22 F1 119.0(5) . . ?
C21 C22 C23 123.1(4) . . ?
F1 C22 C23 117.8(4) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C18 C25 C26 120.3(3) . . ?
C18 C25 B4 120.4(3) . . ?
C26 C25 B4 119.2(3) . . ?
C31 C26 C27 118.6(3) . . ?
C31 C26 C25 121.7(3) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
F2 C29 C30 118.6(4) . . ?
F2 C29 C28 118.5(4) . . ?
C30 C29 C28 122.9(4) . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
C39 C32 C33 121.4(4) . . ?
C39 C32 B5 117.7(4) . . ?
C33 C32 B5 120.9(3) . . ?
C38 C33 C34 118.7(4) . . ?
C38 C33 C32 122.7(4) . . ?
C34 C33 C32 118.7(4) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 117.8(5) . . ?
C36 C35 H35A 121.1 . . ?
C34 C35 H35A 121.1 . . ?
C37 C36 C35 123.7(4) . . ?
C37 C36 F3 118.7(5) . . ?
C35 C36 F3 117.6(6) . . ?
C36 C37 C38 118.0(5) . . ?
C36 C37 H37A 121.0 . . ?
C38 C37 H37A 121.0 . . ?
C33 C38 C37 121.0(5) . . ?
C33 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C32 C39 C40 131.0(4) . . ?
C32 C39 H39A 114.5 . . ?
C40 C39 H39A 114.5 . . ?
C45 C40 C41 117.3(4) . . ?
C45 C40 C39 118.1(4) . . ?
C41 C40 C39 124.3(3) . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
F4 C43 C42 117.9(4) . . ?
F4 C43 C44 119.6(4) . . ?
C42 C43 C44 122.5(4) . . ?
C43 C44 C45 118.0(4) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C44 C45 C40 122.3(4) . . ?
C44 C45 H45A 118.9 . . ?
C40 C45 H45A 118.9 . . ?
O1 B3 C2 112.0(3) . . ?
O1 B3 B8 138.3(4) . . ?
C2 B3 B8 104.5(3) . . ?
O1 B3 C1 113.4(4) . . ?
C2 B3 C1 56.4(2) . . ?
B8 B3 C1 103.0(3) . . ?
O1 B3 B7 125.5(4) . . ?
C2 B3 B7 57.7(3) . . ?
B8 B3 B7 60.8(3) . . ?
C1 B3 B7 102.5(3) . . ?
O1 B3 B4 126.2(4) . . ?
C2 B3 B4 102.7(3) . . ?
B8 B3 B4 60.4(3) . . ?
C1 B3 B4 56.4(2) . . ?
B7 B3 B4 107.5(3) . . ?
C25 B4 C1 112.4(3) . . ?
C25 B4 B9 133.0(3) . . ?
C1 B4 B9 104.4(3) . . ?
C25 B4 B8 130.7(3) . . ?
C1 B4 B8 105.0(3) . . ?
B9 B4 B8 60.4(3) . . ?
C25 B4 B3 115.2(3) . . ?
C1 B4 B3 60.6(2) . . ?
B9 B4 B3 107.8(3) . . ?
B8 B4 B3 58.7(3) . . ?
C25 B4 B5 117.2(3) . . ?
C1 B4 B5 59.5(2) . . ?
B9 B4 B5 59.7(2) . . ?
B8 B4 B5 109.0(3) . . ?
B3 B4 B5 110.7(3) . . ?
C32 B5 C1 121.6(3) . . ?
C32 B5 B10 128.7(3) . . ?
C1 B5 B10 102.4(3) . . ?
C32 B5 B9 125.7(3) . . ?
C1 B5 B9 101.5(3) . . ?
B10 B5 B9 60.6(3) . . ?
C32 B5 B6 123.1(3) . . ?
C1 B5 B6 58.3(2) . . ?
B10 B5 B6 58.7(3) . . ?
B9 B5 B6 106.6(3) . . ?
C32 B5 B4 118.7(3) . . ?
C1 B5 B4 56.3(2) . . ?
B10 B5 B4 106.7(3) . . ?
B9 B5 B4 59.0(2) . . ?
B6 B5 B4 105.7(3) . . ?
C1 B6 C2 57.4(2) . . ?
C1 B6 B10 103.8(3) . . ?
C2 B6 B10 104.6(4) . . ?
C1 B6 B11 103.6(3) . . ?
C2 B6 B11 57.7(3) . . ?
B10 B6 B11 60.7(3) . . ?
C1 B6 B5 58.8(2) . . ?
C2 B6 B5 105.9(3) . . ?
B10 B6 B5 60.0(3) . . ?
B11 B6 B5 108.9(4) . . ?
C1 B6 H6 125.3 . . ?
C2 B6 H6 124.4 . . ?
B10 B6 H6 123.2 . . ?
B11 B6 H6 122.3 . . ?
B5 B6 H6 121.2 . . ?
C2 B7 B12 105.1(4) . . ?
C2 B7 B3 60.7(3) . . ?
B12 B7 B3 108.6(4) . . ?
C2 B7 B11 58.3(3) . . ?
B12 B7 B11 60.6(3) . . ?
B3 B7 B11 109.8(4) . . ?
C2 B7 B8 105.6(4) . . ?
B12 B7 B8 60.7(3) . . ?
B3 B7 B8 59.2(3) . . ?
B11 B7 B8 109.3(4) . . ?
C2 B7 H7 124.2 . . ?
B12 B7 H7 122.0 . . ?
B3 B7 H7 120.6 . . ?
B11 B7 H7 120.6 . . ?
B8 B7 H7 122.1 . . ?
B3 B8 B7 60.0(3) . . ?
B3 B8 B4 60.9(3) . . ?
B7 B8 B4 107.3(3) . . ?
B3 B8 B9 108.8(3) . . ?
B7 B8 B9 106.9(4) . . ?
B4 B8 B9 59.4(2) . . ?
B3 B8 B12 108.0(3) . . ?
B7 B8 B12 59.1(3) . . ?
B4 B8 B12 106.9(3) . . ?
B9 B8 B12 59.8(3) . . ?
B3 B8 H8 120.8 . . ?
B7 B8 H8 122.6 . . ?
B4 B8 H8 122.1 . . ?
B9 B8 H8 121.9 . . ?
B12 B8 H8 122.4 . . ?
B4 B9 B5 61.3(3) . . ?
B4 B9 B12 107.9(3) . . ?
B5 B9 B12 108.6(3) . . ?
B4 B9 B8 60.2(3) . . ?
B5 B9 B8 110.1(3) . . ?
B12 B9 B8 60.2(3) . . ?
B4 B9 B10 107.8(3) . . ?
B5 B9 B10 59.6(3) . . ?
B12 B9 B10 59.9(3) . . ?
B8 B9 B10 108.3(3) . . ?
B4 B9 H9 121.6 . . ?
B5 B9 H9 120.5 . . ?
B12 B9 H9 121.8 . . ?
B8 B9 H9 120.9 . . ?
B10 B9 H9 122.2 . . ?
B6 B10 B5 61.3(3) . . ?
B6 B10 B11 60.1(3) . . ?
B5 B10 B11 109.5(4) . . ?
B6 B10 B12 108.1(4) . . ?
B5 B10 B12 108.5(3) . . ?
B11 B10 B12 59.9(3) . . ?
B6 B10 B9 108.0(3) . . ?
B5 B10 B9 59.8(3) . . ?
B11 B10 B9 107.5(4) . . ?
B12 B10 B9 59.6(3) . . ?
B6 B10 H10 121.3 . . ?
B5 B10 H10 120.6 . . ?
B11 B10 H10 121.5 . . ?
B12 B10 H10 121.8 . . ?
B9 B10 H10 122.4 . . ?
C2 B11 B7 58.8(3) . . ?
C2 B11 B6 59.8(3) . . ?
B7 B11 B6 108.7(4) . . ?
C2 B11 B12 104.7(4) . . ?
B7 B11 B12 59.5(3) . . ?
B6 B11 B12 107.7(4) . . ?
C2 B11 B10 105.1(4) . . ?
B7 B11 B10 108.0(4) . . ?
B6 B11 B10 59.2(3) . . ?
B12 B11 B10 60.2(3) . . ?
C2 B11 H11 124.2 . . ?
B7 B11 H11 121.4 . . ?
B6 B11 H11 121.3 . . ?
B12 B11 H11 122.7 . . ?
B10 B11 H11 122.5 . . ?
B7 B12 B11 59.8(3) . . ?
B7 B12 B9 108.0(4) . . ?
B11 B12 B9 108.2(4) . . ?
B7 B12 B8 60.2(3) . . ?
B11 B12 B8 108.3(4) . . ?
B9 B12 B8 60.1(3) . . ?
B7 B12 B10 108.0(4) . . ?
B11 B12 B10 59.9(3) . . ?
B9 B12 B10 60.5(3) . . ?
B8 B12 B10 108.7(4) . . ?
B7 B12 H12 121.8 . . ?
B11 B12 H12 121.8 . . ?
B9 B12 H12 121.5 . . ?
B8 B12 H12 121.3 . . ?
B10 B12 H12 121.4 . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_cb5099
_database_code_depnum_ccdc_archive 'CCDC 2087983'
loop_
_audit_author_name
_audit_author_address
'cheng biao'
;Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-12-07 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            'C37 H36 B10 F4 O4'
_chemical_formula_weight         728.76

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'
F F 0.0171 0.0103 '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'

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

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

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

_cell_length_a                   10.4650(12)
_cell_length_b                   13.5333(16)
_cell_length_c                   14.4641(17)
_cell_angle_alpha                96.643(4)
_cell_angle_beta                 111.103(4)
_cell_angle_gamma                93.586(4)
_cell_volume                     1886.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1124
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7456
_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 D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50988
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6808
_reflns_number_gt                5435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²+0.8249P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6808
_refine_ls_number_parameters     554
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.060
_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
O1 O 0.50470(17) 0.26252(13) 0.57700(11) 0.0541(4) Uani 1 1 d . . . . .
O3 O 0.41163(18) 0.02405(12) 0.63691(14) 0.0619(5) Uani 1 1 d . . . . .
O4 O 0.27940(14) 0.14464(10) 0.62157(11) 0.0443(4) Uani 1 1 d . . . . .
F1 F 0.3347(3) 0.66686(15) 0.7896(3) 0.1479(11) Uani 1 1 d . . . . .
F2 F -0.1358(3) 0.4090(2) 0.4590(2) 0.1487(11) Uani 1 1 d . . . . .
F3 F 0.0886(4) 0.3741(3) 1.1141(3) 0.1034(17) Uani 0.534(5) 1 d . . P A 1
F3' F 0.1071(5) 0.0488(4) 1.0992(4) 0.114(2) Uani 0.466(5) 1 d . . P A 2
F4 F -0.0177(2) -0.02789(18) 0.71092(19) 0.1220(8) Uani 1 1 d . . . . .
C1 C 0.5167(2) 0.18037(15) 0.73682(16) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.6698(2) 0.17815(19) 0.72593(18) 0.0529(6) Uani 1 1 d . . . . .
O2 O 0.4263(3) 0.4150(2) 0.57021(19) 0.0827(12) Uani 0.790(7) 1 d . . P B 1
C11 C 0.4306(5) 0.3364(3) 0.5271(2) 0.0551(9) Uani 0.790(7) 1 d . . P B 1
O2' O 0.594(2) 0.3890(10) 0.5497(9) 0.153(10) Uani 0.210(7) 1 d . . P B 2
C11' C 0.511(2) 0.3180(10) 0.5201(10) 0.058(4) Uani 0.210(7) 1 d . . P B 2
C12 C 0.3639(4) 0.3007(2) 0.41477(19) 0.0800(10) Uani 1 1 d D . . . .
C13 C 0.2656(9) 0.3848(7) 0.3749(5) 0.097(3) Uani 0.555(12) 1 d D . P B 1
H13A H 0.199856 0.387949 0.407101 0.146 Uiso 0.555(12) 1 calc R U P B 1
H13B H 0.320069 0.448472 0.389963 0.146 Uiso 0.555(12) 1 calc R U P B 1
H13C H 0.217813 0.368332 0.303741 0.146 Uiso 0.555(12) 1 calc R U P B 1
C14 C 0.4567(14) 0.3062(15) 0.3582(11) 0.126(6) Uani 0.555(12) 1 d D . P B 1
H14A H 0.512058 0.369889 0.378814 0.188 Uiso 0.555(12) 1 calc R U P B 1
H14B H 0.515468 0.253664 0.371417 0.188 Uiso 0.555(12) 1 calc R U P B 1
H14C H 0.402649 0.298578 0.287807 0.188 Uiso 0.555(12) 1 calc R U P B 1
C15 C 0.2675(9) 0.2074(6) 0.3948(4) 0.087(3) Uani 0.555(12) 1 d D . P B 1
H15A H 0.214284 0.214659 0.436643 0.130 Uiso 0.555(12) 1 calc R U P B 1
H15B H 0.206786 0.196312 0.325699 0.130 Uiso 0.555(12) 1 calc R U P B 1
H15C H 0.319605 0.151398 0.409309 0.130 Uiso 0.555(12) 1 calc R U P B 1
C13' C 0.2193(11) 0.3241(18) 0.3829(11) 0.170(7) Uani 0.445(12) 1 d D U P B 2
H13D H 0.172948 0.290112 0.418583 0.256 Uiso 0.445(12) 1 calc R U P B 2
H13E H 0.218066 0.394996 0.397128 0.256 Uiso 0.445(12) 1 calc R U P B 2
H13F H 0.173287 0.302304 0.312199 0.256 Uiso 0.445(12) 1 calc R U P B 2
C14' C 0.458(2) 0.3460(16) 0.3684(16) 0.118(6) Uani 0.445(12) 1 d D U P B 2
H14D H 0.547378 0.324213 0.396246 0.178 Uiso 0.445(12) 1 calc R U P B 2
H14E H 0.420134 0.325034 0.297197 0.178 Uiso 0.445(12) 1 calc R U P B 2
H14F H 0.464912 0.417726 0.382126 0.178 Uiso 0.445(12) 1 calc R U P B 2
C15' C 0.3723(19) 0.1850(5) 0.3856(7) 0.123(6) Uani 0.445(12) 1 d D U P B 2
H15D H 0.467154 0.172432 0.407284 0.184 Uiso 0.445(12) 1 calc R U P B 2
H15E H 0.325374 0.146133 0.417674 0.184 Uiso 0.445(12) 1 calc R U P B 2
H15F H 0.329500 0.166619 0.314249 0.184 Uiso 0.445(12) 1 calc R U P B 2
C16 C 0.4005(2) 0.10838(16) 0.66272(16) 0.0434(5) Uani 1 1 d . . . . .
C17 C 0.2399(2) 0.23817(15) 0.64997(15) 0.0394(5) Uani 1 1 d . . . . .
C18 C 0.3264(2) 0.30942(15) 0.71982(15) 0.0389(5) Uani 1 1 d . . . . .
C19 C 0.2751(2) 0.39958(16) 0.75766(15) 0.0447(5) Uani 1 1 d . . . . .
C20 C 0.3318(3) 0.49422(18) 0.7562(2) 0.0614(7) Uani 1 1 d . . . . .
H20A H 0.401783 0.502648 0.731437 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2819(4) 0.5755(2) 0.7923(3) 0.0819(9) Uani 1 1 d . . . . .
C22 C 0.1799(4) 0.5681(3) 0.8297(3) 0.0894(11) Uani 1 1 d . . . . .
H22A H 0.148275 0.624869 0.852855 0.107 Uiso 1 1 calc R U . . .
C23 C 0.1258(4) 0.4744(3) 0.8321(3) 0.0828(9) Uani 1 1 d . . . . .
H23A H 0.056197 0.466817 0.857370 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1738(3) 0.3908(2) 0.7972(2) 0.0600(6) Uani 1 1 d . . . . .
H24A H 0.137168 0.327493 0.800403 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0932(2) 0.23864(18) 0.58552(16) 0.0463(5) Uani 1 1 d . . . . .
C26 C 0.0451(3) 0.3269(2) 0.55395(19) 0.0639(7) Uani 1 1 d . . . . .
H26A H 0.102566 0.387006 0.575704 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0899(3) 0.3234(3) 0.4895(2) 0.0880(10) Uani 1 1 d . . . . .
C28 C -0.1763(3) 0.2365(4) 0.4544(3) 0.0987(13) Uani 1 1 d . . . . .
H28A H -0.266464 0.236226 0.410122 0.118 Uiso 1 1 calc R U . . .
C29 C -0.1287(3) 0.1504(3) 0.4851(2) 0.0809(10) Uani 1 1 d . . . . .
H29A H -0.187043 0.090780 0.461721 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0052(3) 0.1499(2) 0.55054(18) 0.0597(7) Uani 1 1 d . . . . .
H30A H 0.036479 0.090271 0.571154 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4160(2) 0.17491(16) 0.89864(16) 0.0442(5) Uani 1 1 d . . . . .
C32 C 0.3918(3) 0.23674(19) 0.96859(18) 0.0537(6) Uani 1 1 d . . . . .
H32A H 0.447375 0.297662 0.990122 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2905(3) 0.2226(2) 1.01636(18) 0.0577(6) Uani 1 1 d . . . . .
C34 C 0.2379(3) 0.3080(2) 1.0456(2) 0.0702(8) Uani 1 1 d . . . . .
H34A H 0.269457 0.370631 1.036752 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.2994(3) 1.0874(2) 0.0885(11) Uani 1 1 d . . . . .
C36 C 0.0927(3) 0.2087(4) 1.1040(2) 0.0890(11) Uani 1 1 d . . . . .
H36A H 0.026094 0.203842 1.132380 0.107 Uiso 1 1 calc R U . . .
C37 C 0.1469(3) 0.1256(3) 1.0777(2) 0.0833(10) Uani 1 1 d . . . . .
C38 C 0.2438(3) 0.1311(2) 1.0339(2) 0.0670(7) Uani 1 1 d . . . . .
H38A H 0.277999 0.073120 1.016041 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3332(2) 0.07598(16) 0.85451(16) 0.0462(5) Uani 1 1 d . . . . .
C40 C 0.1922(3) 0.06940(19) 0.80054(19) 0.0558(6) Uani 1 1 d . . . . .
H40A H 0.148526 0.127176 0.790195 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1183(3) -0.0226(2) 0.7628(2) 0.0720(8) Uani 1 1 d . . . . .
C42 C 0.1764(4) -0.1099(2) 0.7747(3) 0.0834(10) Uani 1 1 d . . . . .
H42A H 0.123359 -0.171453 0.747865 0.100 Uiso 1 1 calc R U . . .
C43 C 0.3154(4) -0.1041(2) 0.8273(3) 0.0835(10) Uani 1 1 d . . . . .
H43A H 0.357561 -0.162599 0.836743 0.100 Uiso 1 1 calc R U . . .
C44 C 0.3942(3) -0.01176(19) 0.8666(2) 0.0622(7) Uani 1 1 d . . . . .
H44A H 0.488705 -0.009016 0.901372 0.075 Uiso 1 1 calc R U . . .
C45 C 0.6882(3) 0.1011(2) 0.6481(2) 0.0721(8) Uani 1 1 d . . . . .
H45A H 0.781606 0.109810 0.651502 0.108 Uiso 1 1 calc R U . . .
H45B H 0.667887 0.035040 0.660964 0.108 Uiso 1 1 calc R U . . .
H45C H 0.626688 0.109586 0.582534 0.108 Uiso 1 1 calc R U . . .
B3 B 0.5701(3) 0.2757(2) 0.68042(19) 0.0465(6) Uani 1 1 d . . . . .
B4 B 0.4832(2) 0.29713(17) 0.76669(17) 0.0388(5) Uani 1 1 d . . . . .
B5 B 0.5305(3) 0.21384(18) 0.85989(18) 0.0428(6) Uani 1 1 d . . . . .
B6 B 0.6470(3) 0.1357(2) 0.8283(2) 0.0513(6) Uani 1 1 d . . . . .
H6 H 0.649211 0.057211 0.841424 0.062 Uiso 1 1 calc R U . . .
B7 B 0.7505(3) 0.2972(3) 0.7513(2) 0.0599(8) Uani 1 1 d . . . . .
H7 H 0.822466 0.322682 0.716928 0.072 Uiso 1 1 calc R U . . .
B8 B 0.6350(3) 0.3763(2) 0.77995(19) 0.0507(6) Uani 1 1 d . . . . .
H8 H 0.631556 0.454236 0.765134 0.061 Uiso 1 1 calc R U . . .
B9 B 0.6109(3) 0.3395(2) 0.88764(19) 0.0477(6) Uani 1 1 d . . . . .
H9 H 0.591649 0.394553 0.941940 0.057 Uiso 1 1 calc R U . . .
B10 B 0.7120(3) 0.2381(2) 0.9252(2) 0.0547(7) Uani 1 1 d . . . . .
H10 H 0.759164 0.226710 1.003977 0.066 Uiso 1 1 calc R U . . .
B11 B 0.7966(3) 0.2133(3) 0.8404(2) 0.0624(8) Uani 1 1 d . . . . .
H11 H 0.898275 0.185320 0.863394 0.075 Uiso 1 1 calc R U . . .
B12 B 0.7750(3) 0.3388(2) 0.8780(2) 0.0600(8) Uani 1 1 d . . . . .
H12 H 0.862620 0.393269 0.926702 0.072 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
O1 C11' 1.192(14) . ?
O1 B3 1.387(3) . ?
O1 C11 1.408(5) . ?
O3 C16 1.185(2) . ?
O4 C16 1.343(3) . ?
O4 C17 1.418(2) . ?
F1 C21 1.333(4) . ?
F2 C27 1.343(4) . ?
F3 C35 1.255(5) . ?
F3' C37 1.209(6) . ?
F4 C41 1.342(4) . ?
C1 C16 1.499(3) . ?
C1 C2 1.668(3) . ?
C1 B4 1.681(3) . ?
C1 B6 1.722(3) . ?
C1 B5 1.736(3) . ?
C1 B3 1.768(3) . ?
C2 C45 1.517(4) . ?
C2 B11 1.699(4) . ?
C2 B7 1.707(4) . ?
C2 B6 1.737(4) . ?
C2 B3 1.773(4) . ?
O2 C11 1.180(5) . ?
C11 C12 1.523(4) . ?
O2' C11' 1.180(17) . ?
C11' C12 1.710(16) . ?
C12 C14 1.481(8) . ?
C12 C13' 1.481(9) . ?
C12 C15 1.497(6) . ?
C12 C14' 1.511(9) . ?
C12 C15' 1.589(8) . ?
C12 C13 1.599(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C17 C18 1.333(3) . ?
C17 C25 1.482(3) . ?
C18 C19 1.489(3) . ?
C18 B4 1.561(3) . ?
C19 C24 1.379(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.375(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(5) . ?
C22 C23 1.365(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(4) . ?
C25 C30 1.390(3) . ?
C26 C27 1.379(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(6) . ?
C28 C29 1.354(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.343(3) . ?
C31 C39 1.487(3) . ?
C31 B5 1.581(3) . ?
C32 C33 1.473(3) . ?
C32 H32A 0.9300 . ?
C33 C38 1.388(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(5) . ?
C36 C37 1.367(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.378(4) . ?
C38 H38A 0.9300 . ?
C39 C44 1.383(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.366(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.362(5) . ?
C42 C43 1.370(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.391(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
B3 B8 1.765(4) . ?
B3 B7 1.780(4) . ?
B3 B4 1.799(3) . ?
B4 B9 1.779(3) . ?
B4 B8 1.798(3) . ?
B4 B5 1.809(3) . ?
B5 B10 1.779(4) . ?
B5 B9 1.783(4) . ?
B5 B6 1.806(4) . ?
B6 B10 1.759(4) . ?
B6 B11 1.773(4) . ?
B6 H6 1.1000 . ?
B7 B11 1.773(4) . ?
B7 B12 1.773(4) . ?
B7 B8 1.789(4) . ?
B7 H7 1.1000 . ?
B8 B12 1.783(4) . ?
B8 B9 1.785(4) . ?
B8 H8 1.1000 . ?
B9 B12 1.773(4) . ?
B9 B10 1.800(4) . ?
B9 H9 1.1000 . ?
B10 B11 1.768(4) . ?
B10 B12 1.786(4) . ?
B10 H10 1.1000 . ?
B11 B12 1.776(5) . ?
B11 H11 1.1000 . ?
B12 H12 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
C11' O1 B3 128.6(7) . . ?
B3 O1 C11 121.8(2) . . ?
C16 O4 C17 128.17(16) . . ?
C16 C1 C2 116.78(17) . . ?
C16 C1 B4 117.89(17) . . ?
C2 C1 B4 112.56(17) . . ?
C16 C1 B6 119.45(18) . . ?
C2 C1 B6 61.61(14) . . ?
B4 C1 B6 115.95(17) . . ?
C16 C1 B5 122.29(17) . . ?
C2 C1 B5 112.57(17) . . ?
B4 C1 B5 63.91(13) . . ?
B6 C1 B5 62.97(14) . . ?
C16 C1 B3 112.25(17) . . ?
C2 C1 B3 62.06(14) . . ?
B4 C1 B3 62.83(14) . . ?
B6 C1 B3 115.42(17) . . ?
B5 C1 B3 116.17(16) . . ?
C45 C2 C1 119.9(2) . . ?
C45 C2 B11 121.3(2) . . ?
C1 C2 B11 109.39(18) . . ?
C45 C2 B7 120.8(2) . . ?
C1 C2 B7 109.58(18) . . ?
B11 C2 B7 62.72(18) . . ?
C45 C2 B6 117.5(2) . . ?
C1 C2 B6 60.74(13) . . ?
B11 C2 B6 62.11(16) . . ?
B7 C2 B6 113.9(2) . . ?
C45 C2 B3 116.6(2) . . ?
C1 C2 B3 61.74(13) . . ?
B11 C2 B3 113.6(2) . . ?
B7 C2 B3 61.50(16) . . ?
B6 C2 B3 114.41(17) . . ?
O2 C11 O1 122.0(3) . . ?
O2 C11 C12 127.2(4) . . ?
O1 C11 C12 110.8(3) . . ?
O2' C11' O1 119.0(13) . . ?
O2' C11' C12 126.9(12) . . ?
O1 C11' C12 111.4(11) . . ?
C14 C12 C15 118.8(7) . . ?
C13' C12 C14' 119.0(14) . . ?
C14 C12 C11 115.7(7) . . ?
C15 C12 C11 110.1(3) . . ?
C13' C12 C15' 111.6(9) . . ?
C14' C12 C15' 100.1(10) . . ?
C14 C12 C13 102.1(9) . . ?
C15 C12 C13 104.6(5) . . ?
C11 C12 C13 103.2(4) . . ?
C13' C12 C11' 139.3(9) . . ?
C14' C12 C11' 83.4(11) . . ?
C15' C12 C11' 95.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O3 C16 O4 119.4(2) . . ?
O3 C16 C1 123.8(2) . . ?
O4 C16 C1 116.70(17) . . ?
C18 C17 O4 123.27(18) . . ?
C18 C17 C25 129.93(19) . . ?
O4 C17 C25 106.76(16) . . ?
C17 C18 C19 120.91(19) . . ?
C17 C18 B4 120.20(18) . . ?
C19 C18 B4 118.83(17) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 C18 121.1(2) . . ?
C20 C19 C18 120.1(2) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
F1 C21 C22 117.9(3) . . ?
F1 C21 C20 118.4(3) . . ?
C22 C21 C20 123.6(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 121.2(3) . . ?
C19 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 C17 120.0(2) . . ?
C30 C25 C17 120.5(2) . . ?
C27 C26 C25 118.4(3) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
F2 C27 C28 119.4(3) . . ?
F2 C27 C26 118.1(4) . . ?
C28 C27 C26 122.5(3) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C32 C31 C39 121.6(2) . . ?
C32 C31 B5 117.5(2) . . ?
C39 C31 B5 120.84(19) . . ?
C31 C32 C33 129.7(2) . . ?
C31 C32 H32A 115.1 . . ?
C33 C32 H32A 115.1 . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 C32 124.8(2) . . ?
C34 C33 C32 117.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
F3 C35 C36 116.2(4) . . ?
F3 C35 C34 122.1(5) . . ?
C36 C35 C34 121.7(3) . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36A 120.9 . . ?
C35 C36 H36A 120.9 . . ?
F3' C37 C36 115.0(4) . . ?
F3' C37 C38 123.3(4) . . ?
C36 C37 C38 121.7(4) . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?
C44 C39 C40 118.3(2) . . ?
C44 C39 C31 120.8(2) . . ?
C40 C39 C31 120.8(2) . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
F4 C41 C42 118.1(3) . . ?
F4 C41 C40 118.8(3) . . ?
C42 C41 C40 123.1(3) . . ?
C41 C42 C43 117.9(3) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C2 C45 H45A 109.5 . . ?
C2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B3 B8 137.6(2) . . ?
O1 B3 C1 113.45(19) . . ?
B8 B3 C1 102.65(17) . . ?
O1 B3 C2 114.0(2) . . ?
B8 B3 C2 104.07(18) . . ?
C1 B3 C2 56.20(12) . . ?
O1 B3 B7 127.5(2) . . ?
B8 B3 B7 60.60(17) . . ?
C1 B3 B7 102.01(18) . . ?
C2 B3 B7 57.43(15) . . ?
O1 B3 B4 124.1(2) . . ?
B8 B3 B4 60.57(14) . . ?
C1 B3 B4 56.24(12) . . ?
C2 B3 B4 102.49(16) . . ?
B7 B3 B4 107.45(18) . . ?
C18 B4 C1 112.30(16) . . ?
C18 B4 B9 132.26(19) . . ?
C1 B4 B9 104.28(16) . . ?
C18 B4 B8 132.15(18) . . ?
C1 B4 B8 104.84(17) . . ?
B9 B4 B8 59.89(14) . . ?
C18 B4 B3 116.38(17) . . ?
C1 B4 B3 60.93(13) . . ?
B9 B4 B3 107.70(17) . . ?
B8 B4 B3 58.78(14) . . ?
C18 B4 B5 115.88(17) . . ?
C1 B4 B5 59.52(13) . . ?
B9 B4 B5 59.58(13) . . ?
B8 B4 B5 108.48(17) . . ?
B3 B4 B5 111.01(17) . . ?
C31 B5 C1 121.67(18) . . ?
C31 B5 B10 129.01(19) . . ?
C1 B5 B10 102.45(17) . . ?
C31 B5 B9 124.70(19) . . ?
C1 B5 B9 101.86(16) . . ?
B10 B5 B9 60.71(15) . . ?
C31 B5 B6 124.07(19) . . ?
C1 B5 B6 58.14(13) . . ?
B10 B5 B6 58.75(15) . . ?
B9 B5 B6 106.80(18) . . ?
C31 B5 B4 117.56(17) . . ?
C1 B5 B4 56.57(12) . . ?
B10 B5 B4 107.19(18) . . ?
B9 B5 B4 59.35(13) . . ?
B6 B5 B4 105.90(17) . . ?
C1 B6 C2 57.65(13) . . ?
C1 B6 B10 103.85(18) . . ?
C2 B6 B10 104.7(2) . . ?
C1 B6 B11 103.65(19) . . ?
C2 B6 B11 57.91(15) . . ?
B10 B6 B11 60.07(17) . . ?
C1 B6 B5 58.89(13) . . ?
C2 B6 B5 106.09(18) . . ?
B10 B6 B5 59.85(15) . . ?
B11 B6 B5 108.2(2) . . ?
C1 B6 H6 125.1 . . ?
C2 B6 H6 124.0 . . ?
B10 B6 H6 123.3 . . ?
B11 B6 H6 122.7 . . ?
B5 B6 H6 121.4 . . ?
C2 B7 B11 58.42(17) . . ?
C2 B7 B12 105.0(2) . . ?
B11 B7 B12 60.13(18) . . ?
C2 B7 B3 61.07(15) . . ?
B11 B7 B3 109.7(2) . . ?
B12 B7 B3 108.2(2) . . ?
C2 B7 B8 105.83(18) . . ?
B11 B7 B8 108.4(2) . . ?
B12 B7 B8 60.06(17) . . ?
B3 B7 B8 59.28(15) . . ?
C2 B7 H7 123.8 . . ?
B11 B7 H7 121.1 . . ?
B12 B7 H7 122.5 . . ?
B3 B7 H7 120.5 . . ?
B8 B7 H7 122.4 . . ?
B3 B8 B12 108.5(2) . . ?
B3 B8 B9 108.92(18) . . ?
B12 B8 B9 59.61(15) . . ?
B3 B8 B7 60.12(16) . . ?
B12 B8 B7 59.54(17) . . ?
B9 B8 B7 107.2(2) . . ?
B3 B8 B4 60.65(14) . . ?
B12 B8 B4 106.89(18) . . ?
B9 B8 B4 59.53(13) . . ?
B7 B8 B4 107.14(19) . . ?
B3 B8 H8 120.7 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 121.9 . . ?
B7 B8 H8 122.4 . . ?
B4 B8 H8 122.3 . . ?
B12 B9 B4 108.13(19) . . ?
B12 B9 B5 108.7(2) . . ?
B4 B9 B5 61.07(13) . . ?
B12 B9 B8 60.12(16) . . ?
B4 B9 B8 60.58(14) . . ?
B5 B9 B8 110.23(18) . . ?
B12 B9 B10 59.97(16) . . ?
B4 B9 B10 107.62(18) . . ?
B5 B9 B10 59.54(15) . . ?
B8 B9 B10 108.3(2) . . ?
B12 B9 H9 121.7 . . ?
B4 B9 H9 121.5 . . ?
B5 B9 H9 120.6 . . ?
B8 B9 H9 120.7 . . ?
B10 B9 H9 122.3 . . ?
B6 B10 B11 60.35(17) . . ?
B6 B10 B5 61.40(15) . . ?
B11 B10 B5 109.61(19) . . ?
B6 B10 B12 108.4(2) . . ?
B11 B10 B12 59.98(18) . . ?
B5 B10 B12 108.30(18) . . ?
B6 B10 B9 108.13(18) . . ?
B11 B10 B9 107.4(2) . . ?
B5 B10 B9 59.75(14) . . ?
B12 B10 B9 59.28(16) . . ?
B6 B10 H10 121.0 . . ?
B11 B10 H10 121.4 . . ?
B5 B10 H10 120.7 . . ?
B12 B10 H10 121.9 . . ?
B9 B10 H10 122.5 . . ?
C2 B11 B10 105.92(19) . . ?
C2 B11 B7 58.86(16) . . ?
B10 B11 B7 108.8(2) . . ?
C2 B11 B6 59.99(15) . . ?
B10 B11 B6 59.58(16) . . ?
B7 B11 B6 109.00(19) . . ?
C2 B11 B12 105.2(2) . . ?
B10 B11 B12 60.52(17) . . ?
B7 B11 B12 59.95(18) . . ?
B6 B11 B12 108.2(2) . . ?
C2 B11 H11 123.9 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 121.1 . . ?
B6 B11 H11 121.1 . . ?
B12 B11 H11 122.3 . . ?
B7 B12 B9 108.36(19) . . ?
B7 B12 B11 59.92(18) . . ?
B9 B12 B11 108.1(2) . . ?
B7 B12 B8 60.40(17) . . ?
B9 B12 B8 60.27(15) . . ?
B11 B12 B8 108.5(2) . . ?
B7 B12 B10 107.9(2) . . ?
B9 B12 B10 60.75(15) . . ?
B11 B12 B10 59.50(17) . . ?
B8 B12 B10 109.06(18) . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.3 . . ?
B11 B12 H12 121.9 . . ?
B8 B12 H12 121.0 . . ?
B10 B12 H12 121.4 . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.333
_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_CYA98P
_database_code_depnum_ccdc_archive 'CCDC 2087980'
loop_
_audit_author_name
_audit_author_address
'cheng biao'
;Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H56 B10 O4'
_chemical_formula_weight         768.99

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'
O O 0.0106 0.0060 '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                   26.398(2)
_cell_length_b                   12.3769(8)
_cell_length_c                   28.5896(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.828(6)
_cell_angle_gamma                90
_cell_volume                     9029.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    297
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7456
_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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67963
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8192
_reflns_number_gt                6437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+7.6006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8192
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.22914(6) 0.38403(13) 0.15974(6) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.28487(7) 0.32942(14) 0.19329(7) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.19865(7) 0.32234(14) 0.11638(7) 0.0363(4) Uani 1 1 d . . . . .
C12 C 0.17320(7) 0.49470(14) 0.07089(7) 0.0361(4) Uani 1 1 d . . . . .
C13 C 0.13665(8) 0.51714(16) 0.02313(7) 0.0404(4) Uani 1 1 d . . . . .
C14 C 0.09330(8) 0.45135(17) 0.00579(7) 0.0450(5) Uani 1 1 d . . . . .
H14A H 0.0888 0.3906 0.0234 0.054 Uiso 1 1 calc R U . . .
C15 C 0.05653(8) 0.47418(19) -0.03732(7) 0.0511(5) Uani 1 1 d . . . . .
C16 C 0.06426(10) 0.5644(2) -0.06307(8) 0.0592(6) Uani 1 1 d . . . . .
H16A H 0.0395 0.5812 -0.0917 0.071 Uiso 1 1 calc R U . . .
C17 C 0.10763(10) 0.6306(2) -0.04774(8) 0.0578(6) Uani 1 1 d . . . . .
C18 C 0.14400(9) 0.60540(18) -0.00448(7) 0.0504(5) Uani 1 1 d . . . . .
H18A H 0.1737 0.6483 0.0061 0.060 Uiso 1 1 calc R U . . .
C19 C 0.00973(10) 0.4018(2) -0.05482(9) 0.0712(7) Uani 1 1 d . . . . .
H19A H 0.0112 0.3438 -0.0322 0.107 Uiso 1 1 calc R U . . .
H19B H -0.0218 0.4427 -0.0575 0.107 Uiso 1 1 calc R U . . .
H19C H 0.0099 0.3726 -0.0859 0.107 Uiso 1 1 calc R U . . .
C20 C 0.11545(14) 0.7291(3) -0.07627(11) 0.0894(9) Uani 1 1 d . . . . .
H20A H 0.1475 0.7646 -0.0601 0.134 Uiso 1 1 calc R U . . .
H20B H 0.1172 0.7076 -0.1081 0.134 Uiso 1 1 calc R U . . .
H20C H 0.0866 0.7779 -0.0788 0.134 Uiso 1 1 calc R U . . .
C21 C 0.19884(7) 0.56322(14) 0.10479(6) 0.0330(4) Uani 1 1 d . . . . .
C22 C 0.19103(7) 0.68284(14) 0.10039(6) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.14151(8) 0.72762(17) 0.09355(8) 0.0477(5) Uani 1 1 d . . . . .
H23A H 0.1128 0.6824 0.0908 0.057 Uiso 1 1 calc R U . . .
C24 C 0.13409(11) 0.83826(19) 0.09070(10) 0.0636(7) Uani 1 1 d . . . . .
C25 C 0.17763(12) 0.90437(18) 0.09606(9) 0.0656(7) Uani 1 1 d . . . . .
H25A H 0.1731 0.9789 0.0949 0.079 Uiso 1 1 calc R U . . .
C26 C 0.22743(10) 0.86299(17) 0.10299(8) 0.0537(6) Uani 1 1 d . . . . .
C27 C 0.23351(8) 0.75150(16) 0.10512(7) 0.0441(5) Uani 1 1 d . . . . .
H27A H 0.2669 0.7222 0.1098 0.053 Uiso 1 1 calc R U . . .
C28 C 0.07977(14) 0.8858(3) 0.08187(16) 0.1141(14) Uani 1 1 d . . . . .
H28A H 0.0819 0.9632 0.0810 0.171 Uiso 1 1 calc R U . . .
H28B H 0.0584 0.8600 0.0515 0.171 Uiso 1 1 calc R U . . .
H28C H 0.0644 0.8646 0.1075 0.171 Uiso 1 1 calc R U . . .
C29 C 0.27393(12) 0.9365(2) 0.10812(11) 0.0779(8) Uani 1 1 d . . . . .
H29A H 0.3052 0.8939 0.1127 0.117 Uiso 1 1 calc R U . . .
H29B H 0.2695 0.9795 0.0794 0.117 Uiso 1 1 calc R U . . .
H29C H 0.2768 0.9830 0.1355 0.117 Uiso 1 1 calc R U . . .
C30 C 0.30166(8) 0.21783(16) 0.18153(8) 0.0479(5) Uani 1 1 d . . . . .
H30A H 0.3341 0.1991 0.2041 0.072 Uiso 1 1 calc R U . . .
H30B H 0.2752 0.1662 0.1838 0.072 Uiso 1 1 calc R U . . .
H30C H 0.3063 0.2175 0.1493 0.072 Uiso 1 1 calc R U . . .
C31 C 0.33977(10) 0.4337(2) 0.09266(9) 0.0609(6) Uani 1 1 d . . . . .
C32 C 0.34074(12) 0.3821(3) 0.04544(10) 0.0775(8) Uani 1 1 d . . . . .
C33 C 0.29302(18) 0.4170(4) 0.00738(12) 0.1340(16) Uani 1 1 d . . . . .
H33A H 0.2934 0.3843 -0.0230 0.201 Uiso 1 1 calc R U . . .
H33B H 0.2621 0.3949 0.0166 0.201 Uiso 1 1 calc R U . . .
H33C H 0.2931 0.4942 0.0042 0.201 Uiso 1 1 calc R U . . .
C34 C 0.3411(2) 0.2601(3) 0.05147(16) 0.1372(17) Uani 1 1 d . . . . .
H34A H 0.3417 0.2262 0.0214 0.206 Uiso 1 1 calc R U . . .
H34B H 0.3716 0.2389 0.0761 0.206 Uiso 1 1 calc R U . . .
H34C H 0.3102 0.2380 0.0607 0.206 Uiso 1 1 calc R U . . .
C35 C 0.39018(19) 0.4195(5) 0.03135(18) 0.173(2) Uani 1 1 d . . . . .
H35A H 0.3913 0.3870 0.0011 0.259 Uiso 1 1 calc R U . . .
H35B H 0.3896 0.4967 0.0281 0.259 Uiso 1 1 calc R U . . .
H35C H 0.4206 0.3983 0.0560 0.259 Uiso 1 1 calc R U . . .
C36 C 0.13706(7) 0.47072(14) 0.18572(6) 0.0333(4) Uani 1 1 d . . . . .
C37 C 0.10602(7) 0.36907(15) 0.18125(8) 0.0396(4) Uani 1 1 d . . . . .
C38 C 0.08025(8) 0.32881(17) 0.13604(9) 0.0511(5) Uani 1 1 d . . . . .
H38A H 0.0823 0.3663 0.1084 0.061 Uiso 1 1 calc R U . . .
C39 C 0.05165(9) 0.2341(2) 0.13139(12) 0.0696(8) Uani 1 1 d . . . . .
C40 C 0.04785(10) 0.18194(19) 0.17286(15) 0.0793(9) Uani 1 1 d . . . . .
H40A H 0.0277 0.1195 0.1700 0.095 Uiso 1 1 calc R U . . .
C41 C 0.07295(9) 0.2191(2) 0.21878(12) 0.0685(8) Uani 1 1 d . . . . .
C42 C 0.10294(8) 0.31284(17) 0.22234(9) 0.0503(5) Uani 1 1 d . . . . .
H42A H 0.1211 0.3379 0.2527 0.060 Uiso 1 1 calc R U . . .
C43 C 0.02607(13) 0.1889(3) 0.08176(14) 0.1085(13) Uani 1 1 d . . . . .
H43A H 0.0329 0.2361 0.0574 0.163 Uiso 1 1 calc R U . . .
H43B H 0.0401 0.1186 0.0786 0.163 Uiso 1 1 calc R U . . .
H43C H -0.0111 0.1835 0.0778 0.163 Uiso 1 1 calc R U . . .
C44 C 0.06858(13) 0.1631(4) 0.2644(2) 0.1115(17) Uani 1 1 d . . . . .
C45 C 0.11621(7) 0.56965(15) 0.18683(7) 0.0361(4) Uani 1 1 d . . . . .
H45A H 0.1402 0.6257 0.1890 0.043 Uiso 1 1 calc R U . . .
C46 C 0.06275(7) 0.60605(15) 0.18525(7) 0.0361(4) Uani 1 1 d . . . . .
C47 C 0.01999(7) 0.53992(16) 0.18527(7) 0.0387(4) Uani 1 1 d . . . . .
H47A H 0.0243 0.4653 0.1861 0.046 Uiso 1 1 calc R U . . .
C48 C -0.02872(7) 0.58294(17) 0.18411(7) 0.0446(5) Uani 1 1 d . . . . .
C49 C -0.03480(8) 0.69401(19) 0.18268(8) 0.0538(6) Uani 1 1 d . . . . .
H49A H -0.0676 0.7232 0.1815 0.065 Uiso 1 1 calc R U . . .
C50 C 0.00656(8) 0.76292(18) 0.18292(9) 0.0528(6) Uani 1 1 d . . . . .
C51 C 0.05471(8) 0.71763(16) 0.18442(8) 0.0448(5) Uani 1 1 d . . . . .
H51A H 0.0829 0.7631 0.1849 0.054 Uiso 1 1 calc R U . . .
C52 C -0.07446(8) 0.5103(2) 0.18416(10) 0.0633(6) Uani 1 1 d . . . . .
H52A H -0.0634 0.4362 0.1852 0.095 Uiso 1 1 calc R U . . .
H52B H -0.0873 0.5259 0.2120 0.095 Uiso 1 1 calc R U . . .
H52C H -0.1019 0.5225 0.1553 0.095 Uiso 1 1 calc R U . . .
C53 C -0.00039(12) 0.8844(2) 0.18167(13) 0.0868(9) Uani 1 1 d . . . . .
H53A H -0.0361 0.9016 0.1807 0.130 Uiso 1 1 calc R U . . .
H53B H 0.0224 0.9156 0.2101 0.130 Uiso 1 1 calc R U . . .
H53C H 0.0081 0.9130 0.1534 0.130 Uiso 1 1 calc R U . . .
O1 O 0.19470(6) 0.22656(11) 0.11476(6) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.17600(5) 0.38026(10) 0.07680(5) 0.0424(3) Uani 1 1 d . . . . .
O3 O 0.29828(5) 0.40016(11) 0.10883(5) 0.0457(3) Uani 1 1 d . . . . .
O4 O 0.37122(9) 0.4951(2) 0.11574(9) 0.1115(9) Uani 1 1 d . . . . .
B3 B 0.28833(8) 0.43404(17) 0.15215(8) 0.0359(5) Uani 1 1 d . . . . .
B4 B 0.23320(8) 0.51889(15) 0.15376(8) 0.0316(4) Uani 1 1 d . . . . .
B5 B 0.19835(8) 0.46231(15) 0.19484(7) 0.0314(4) Uani 1 1 d . . . . .
B6 B 0.23151(8) 0.33862(17) 0.21752(8) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.2099 0.2682 0.2259 0.042 Uiso 1 1 calc R U . . .
B7 B 0.33007(8) 0.42891(18) 0.21133(9) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.3725 0.4168 0.2169 0.049 Uiso 1 1 calc R U . . .
B8 B 0.29827(8) 0.55211(17) 0.18763(8) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.3197 0.6214 0.1780 0.046 Uiso 1 1 calc R U . . .
B9 B 0.24413(8) 0.56890(17) 0.21360(8) 0.0363(5) Uani 1 1 d . . . . .
H9 H 0.2308 0.6500 0.2208 0.044 Uiso 1 1 calc R U . . .
B10 B 0.24279(9) 0.45712(18) 0.25311(8) 0.0398(5) Uani 1 1 d . . . . .
H10 H 0.2287 0.4648 0.2860 0.048 Uiso 1 1 calc R U . . .
B11 B 0.29604(8) 0.37180(19) 0.25145(8) 0.0412(5) Uani 1 1 d . . . . .
H11 H 0.3164 0.3236 0.2830 0.049 Uiso 1 1 calc R U . . .
B12 B 0.30384(9) 0.51392(18) 0.24907(9) 0.0425(5) Uani 1 1 d . . . . .
H12 H 0.3292 0.5590 0.2793 0.051 Uiso 1 1 calc R U . . .
H44A H 0.0421(17) 0.199(3) 0.2797(14) 0.124(13) Uiso 1 1 d . . . . .
H44B H 0.095(2) 0.172(4) 0.2925(19) 0.17(2) Uiso 1 1 d . . . . .
H44C H 0.057(2) 0.101(4) 0.2606(19) 0.17(2) Uiso 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
C1 C11 1.502(2) . ?
C1 C2 1.679(2) . ?
C1 B4 1.684(2) . ?
C1 B6 1.731(3) . ?
C1 B5 1.739(3) . ?
C1 B3 1.745(3) . ?
C2 C30 1.514(3) . ?
C2 B11 1.696(3) . ?
C2 B7 1.700(3) . ?
C2 B6 1.725(3) . ?
C2 B3 1.767(3) . ?
C11 O1 1.190(2) . ?
C11 O2 1.344(2) . ?
C12 C21 1.334(3) . ?
C12 O2 1.426(2) . ?
C12 C13 1.483(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.390(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.381(3) . ?
C15 C19 1.505(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.393(3) . ?
C17 C20 1.511(3) . ?
C21 C22 1.496(2) . ?
C21 B4 1.560(3) . ?
C22 C27 1.386(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.387(4) . ?
C24 C28 1.510(4) . ?
C25 C26 1.377(4) . ?
C26 C27 1.389(3) . ?
C26 C29 1.505(3) . ?
C31 O4 1.192(3) . ?
C31 O3 1.358(3) . ?
C31 C32 1.500(4) . ?
C32 C33 1.502(5) . ?
C32 C34 1.521(5) . ?
C32 C35 1.533(5) . ?
C36 C45 1.346(2) . ?
C36 C37 1.489(3) . ?
C36 B5 1.575(3) . ?
C37 C42 1.386(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.376(4) . ?
C39 C43 1.514(4) . ?
C40 C41 1.389(4) . ?
C41 C42 1.393(3) . ?
C41 C44 1.507(5) . ?
C45 C46 1.471(2) . ?
C46 C47 1.394(3) . ?
C46 C51 1.396(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.383(3) . ?
C48 C52 1.506(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.380(3) . ?
C50 C53 1.514(3) . ?
O3 B3 1.395(3) . ?
B3 B8 1.760(3) . ?
B3 B7 1.768(3) . ?
B3 B4 1.805(3) . ?
B4 B9 1.772(3) . ?
B4 B8 1.791(3) . ?
B4 B5 1.808(3) . ?
B5 B10 1.776(3) . ?
B5 B9 1.777(3) . ?
B5 B6 1.800(3) . ?
B6 B10 1.766(3) . ?
B6 B11 1.779(3) . ?
B7 B12 1.770(3) . ?
B7 B11 1.775(3) . ?
B7 B8 1.788(3) . ?
B8 B9 1.783(3) . ?
B8 B12 1.788(3) . ?
B9 B12 1.777(3) . ?
B9 B10 1.792(3) . ?
B10 B11 1.769(3) . ?
B10 B12 1.789(3) . ?
B11 B12 1.774(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 118.22(14) . . ?
C11 C1 B4 117.03(15) . . ?
C2 C1 B4 112.82(13) . . ?
C11 C1 B6 120.22(14) . . ?
C2 C1 B6 60.77(11) . . ?
B4 C1 B6 115.54(14) . . ?
C11 C1 B5 121.91(14) . . ?
C2 C1 B5 111.43(13) . . ?
B4 C1 B5 63.75(11) . . ?
B6 C1 B5 62.50(11) . . ?
C11 C1 B3 112.66(14) . . ?
C2 C1 B3 62.11(11) . . ?
B4 C1 B3 63.49(11) . . ?
B6 C1 B3 114.78(14) . . ?
B5 C1 B3 116.09(13) . . ?
C30 C2 C1 120.26(15) . . ?
C30 C2 B11 120.82(16) . . ?
C1 C2 B11 110.04(14) . . ?
C30 C2 B7 120.35(15) . . ?
C1 C2 B7 109.03(13) . . ?
B11 C2 B7 63.01(13) . . ?
C30 C2 B6 117.69(16) . . ?
C1 C2 B6 61.10(11) . . ?
B11 C2 B6 62.67(12) . . ?
B7 C2 B6 114.33(15) . . ?
C30 C2 B3 116.91(16) . . ?
C1 C2 B3 60.78(10) . . ?
B11 C2 B3 113.60(15) . . ?
B7 C2 B3 61.28(12) . . ?
B6 C2 B3 113.92(13) . . ?
O1 C11 O2 118.88(17) . . ?
O1 C11 C1 124.17(17) . . ?
O2 C11 C1 116.92(15) . . ?
C21 C12 O2 122.96(16) . . ?
C21 C12 C13 129.74(17) . . ?
O2 C12 C13 107.27(15) . . ?
C14 C13 C18 118.69(18) . . ?
C14 C13 C12 120.11(18) . . ?
C18 C13 C12 121.17(18) . . ?
C13 C14 C15 121.5(2) . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C19 121.7(2) . . ?
C14 C15 C19 120.1(2) . . ?
C15 C16 C17 122.2(2) . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 C20 121.5(2) . . ?
C18 C17 C20 120.1(2) . . ?
C13 C18 C17 121.0(2) . . ?
C12 C21 C22 122.33(16) . . ?
C12 C21 B4 119.90(16) . . ?
C22 C21 B4 117.35(15) . . ?
C27 C22 C23 118.60(18) . . ?
C27 C22 C21 120.54(17) . . ?
C23 C22 C21 120.81(17) . . ?
C24 C23 C22 121.2(2) . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 C28 120.7(3) . . ?
C25 C24 C28 120.9(2) . . ?
C26 C25 C24 122.0(2) . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 C29 121.0(2) . . ?
C27 C26 C29 120.9(2) . . ?
C22 C27 C26 121.6(2) . . ?
O4 C31 O3 121.0(2) . . ?
O4 C31 C32 126.9(2) . . ?
O3 C31 C32 112.2(2) . . ?
C31 C32 C33 109.0(3) . . ?
C31 C32 C34 108.8(3) . . ?
C33 C32 C34 110.3(3) . . ?
C31 C32 C35 108.7(3) . . ?
C33 C32 C35 109.6(3) . . ?
C34 C32 C35 110.4(4) . . ?
C45 C36 C37 123.46(16) . . ?
C45 C36 B5 117.72(16) . . ?
C37 C36 B5 118.54(15) . . ?
C42 C37 C38 119.16(19) . . ?
C42 C37 C36 120.15(18) . . ?
C38 C37 C36 120.68(18) . . ?
C39 C38 C37 121.3(2) . . ?
C40 C39 C38 118.2(3) . . ?
C40 C39 C43 121.4(3) . . ?
C38 C39 C43 120.3(3) . . ?
C39 C40 C41 122.5(2) . . ?
C40 C41 C42 118.0(2) . . ?
C40 C41 C44 122.8(3) . . ?
C42 C41 C44 119.2(4) . . ?
C37 C42 C41 120.8(2) . . ?
C36 C45 C46 132.27(17) . . ?
C47 C46 C51 117.45(17) . . ?
C47 C46 C45 126.20(17) . . ?
C51 C46 C45 116.34(17) . . ?
C48 C47 C46 121.42(18) . . ?
C49 C48 C47 118.87(19) . . ?
C49 C48 C52 120.43(19) . . ?
C47 C48 C52 120.7(2) . . ?
C48 C49 C50 121.79(18) . . ?
C51 C50 C49 117.97(19) . . ?
C51 C50 C53 120.6(2) . . ?
C49 C50 C53 121.4(2) . . ?
C50 C51 C46 122.48(19) . . ?
C11 O2 C12 128.90(14) . . ?
C31 O3 B3 124.18(17) . . ?
O3 B3 C1 112.45(15) . . ?
O3 B3 B8 136.66(17) . . ?
C1 B3 B8 103.24(14) . . ?
O3 B3 C2 115.11(15) . . ?
C1 B3 C2 57.11(10) . . ?
B8 B3 C2 104.49(15) . . ?
O3 B3 B7 128.77(16) . . ?
C1 B3 B7 103.11(14) . . ?
B8 B3 B7 60.91(12) . . ?
C2 B3 B7 57.49(11) . . ?
O3 B3 B4 122.26(16) . . ?
C1 B3 B4 56.61(10) . . ?
B8 B3 B4 60.29(11) . . ?
C2 B3 B4 103.30(14) . . ?
B7 B3 B4 107.79(15) . . ?
C21 B4 C1 113.72(15) . . ?
C21 B4 B9 131.08(15) . . ?
C1 B4 B9 104.30(14) . . ?
C21 B4 B8 131.42(16) . . ?
C1 B4 B8 104.46(14) . . ?
B9 B4 B8 60.06(12) . . ?
C21 B4 B3 117.98(15) . . ?
C1 B4 B3 59.90(11) . . ?
B9 B4 B3 107.14(14) . . ?
B8 B4 B3 58.61(11) . . ?
C21 B4 B5 116.33(14) . . ?
C1 B4 B5 59.60(11) . . ?
B9 B4 B5 59.49(11) . . ?
B8 B4 B5 108.34(15) . . ?
B3 B4 B5 109.80(14) . . ?
C36 B5 C1 123.60(15) . . ?
C36 B5 B10 124.16(15) . . ?
C1 B5 B10 103.12(13) . . ?
C36 B5 B9 126.26(15) . . ?
C1 B5 B9 101.87(13) . . ?
B10 B5 B9 60.58(12) . . ?
C36 B5 B6 120.01(15) . . ?
C1 B5 B6 58.53(11) . . ?
B10 B5 B6 59.19(12) . . ?
B9 B5 B6 107.00(14) . . ?
C36 B5 B4 122.60(15) . . ?
C1 B5 B4 56.65(10) . . ?
B10 B5 B4 107.43(14) . . ?
B9 B5 B4 59.25(11) . . ?
B6 B5 B4 106.39(13) . . ?
C2 B6 C1 58.13(11) . . ?
C2 B6 B10 104.56(15) . . ?
C1 B6 B10 103.87(14) . . ?
C2 B6 B11 57.86(12) . . ?
C1 B6 B11 103.95(14) . . ?
B10 B6 B11 59.84(12) . . ?
C2 B6 B5 106.45(14) . . ?
C1 B6 B5 58.97(10) . . ?
B10 B6 B5 59.73(12) . . ?
B11 B6 B5 108.03(15) . . ?
C2 B7 B3 61.23(12) . . ?
C2 B7 B12 105.19(15) . . ?
B3 B7 B12 108.48(15) . . ?
C2 B7 B11 58.38(12) . . ?
B3 B7 B11 109.77(15) . . ?
B12 B7 B11 60.08(13) . . ?
C2 B7 B8 106.12(14) . . ?
B3 B7 B8 59.32(12) . . ?
B12 B7 B8 60.34(13) . . ?
B11 B7 B8 108.57(15) . . ?
B3 B8 B9 108.64(14) . . ?
B3 B8 B7 59.78(12) . . ?
B9 B8 B7 106.87(16) . . ?
B3 B8 B12 108.02(15) . . ?
B9 B8 B12 59.68(12) . . ?
B7 B8 B12 59.32(13) . . ?
B3 B8 B4 61.10(11) . . ?
B9 B8 B4 59.46(11) . . ?
B7 B8 B4 107.54(14) . . ?
B12 B8 B4 107.28(15) . . ?
B4 B9 B5 61.26(11) . . ?
B4 B9 B12 108.58(15) . . ?
B5 B9 B12 108.87(15) . . ?
B4 B9 B8 60.48(12) . . ?
B5 B9 B8 110.09(14) . . ?
B12 B9 B8 60.30(13) . . ?
B4 B9 B10 108.31(15) . . ?
B5 B9 B10 59.69(12) . . ?
B12 B9 B10 60.16(12) . . ?
B8 B9 B10 108.64(15) . . ?
B6 B10 B11 60.45(12) . . ?
B6 B10 B5 61.07(12) . . ?
B11 B10 B5 109.58(15) . . ?
B6 B10 B12 108.12(15) . . ?
B11 B10 B12 59.83(13) . . ?
B5 B10 B12 108.36(16) . . ?
B6 B10 B9 107.80(15) . . ?
B11 B10 B9 107.46(16) . . ?
B5 B10 B9 59.72(12) . . ?
B12 B10 B9 59.50(12) . . ?
C2 B11 B10 105.72(15) . . ?
C2 B11 B12 105.17(16) . . ?
B10 B11 B12 60.65(13) . . ?
C2 B11 B7 58.61(12) . . ?
B10 B11 B7 108.46(16) . . ?
B12 B11 B7 59.83(13) . . ?
C2 B11 B6 59.48(12) . . ?
B10 B11 B6 59.71(12) . . ?
B12 B11 B6 108.19(15) . . ?
B7 B11 B6 108.17(15) . . ?
B7 B12 B11 60.09(13) . . ?
B7 B12 B9 107.93(16) . . ?
B11 B12 B9 107.87(15) . . ?
B7 B12 B8 60.33(13) . . ?
B11 B12 B8 108.57(16) . . ?
B9 B12 B8 60.02(12) . . ?
B7 B12 B10 107.76(15) . . ?
B11 B12 B10 59.51(12) . . ?
B9 B12 B10 60.33(12) . . ?
B8 B12 B10 108.55(15) . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.042

_shelxl_version_number           2014/6

