# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_D2
_database_code_depnum_ccdc_archive 'CCDC 1960237'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Su'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 B2'
_chemical_formula_weight         504.38

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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   9.0350(4)
_cell_length_b                   12.0924(6)
_cell_length_c                   14.7514(7)
_cell_angle_alpha                92.899(2)
_cell_angle_beta                 103.022(2)
_cell_angle_gamma                103.134(2)
_cell_volume                     1520.32(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45008
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5732
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0697P)²+2.3424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5732
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1109(4) 0.2418(3) 0.8915(2) 0.0306(7) Uani 1 1 d . . . . .
H1 H 0.0778 0.1696 0.9129 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2502(4) 0.2703(3) 0.8646(2) 0.0267(7) Uani 1 1 d . . . . .
H2 H 0.3144 0.2175 0.8681 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2975(3) 0.3753(2) 0.8326(2) 0.0239(6) Uani 1 1 d . . . . .
H3 H 0.3934 0.3926 0.8139 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2086(3) 0.4564(2) 0.82701(19) 0.0216(6) Uani 1 1 d . . . . .
B1 B 0.2701(4) 0.5756(3) 0.7921(2) 0.0197(7) Uani 1 1 d . . . . .
C6 C 0.2699(3) 0.6085(2) 0.68759(19) 0.0178(6) Uani 1 1 d . . . . .
C7 C 0.4035(3) 0.7204(2) 0.69103(19) 0.0182(6) Uani 1 1 d . . . . .
B2 B 0.3288(4) 0.8210(3) 0.6506(2) 0.0198(7) Uani 1 1 d . . . . .
C9 C 0.2129(4) 0.8186(2) 0.5533(2) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.0794(4) 0.8602(3) 0.5480(2) 0.0286(7) Uani 1 1 d . . . . .
H10 H 0.0616 0.8910 0.6040 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0281(4) 0.8582(3) 0.4640(2) 0.0351(8) Uani 1 1 d . . . . .
H11 H -0.1202 0.8838 0.4635 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0013(4) 0.8192(3) 0.3813(2) 0.0394(9) Uani 1 1 d . . . . .
H12 H -0.0732 0.8198 0.3235 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0201(4) 0.3204(3) 0.8866(2) 0.0301(7) Uani 1 1 d . . . . .
H13 H -0.0761 0.3020 0.9048 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0679(3) 0.4250(3) 0.8555(2) 0.0248(6) Uani 1 1 d . . . . .
H14 H 0.0038 0.4776 0.8532 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5285(3) 0.7040(2) 0.6377(2) 0.0222(6) Uani 1 1 d . . . . .
H15A H 0.5946 0.6583 0.6736 0.027 Uiso 1 1 calc R U . . .
H15B H 0.4739 0.6594 0.5764 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6358(4) 0.8151(3) 0.6207(2) 0.0297(7) Uani 1 1 d . . . . .
H16A H 0.5726 0.8590 0.5816 0.044 Uiso 1 1 calc R U . . .
H16B H 0.7127 0.7967 0.5887 0.044 Uiso 1 1 calc R U . . .
H16C H 0.6905 0.8603 0.6807 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4723(3) 0.7654(2) 0.79759(19) 0.0183(6) Uani 1 1 d . . . . .
C18 C 0.6329(3) 0.7416(2) 0.8428(2) 0.0214(6) Uani 1 1 d . . . . .
H18A H 0.7053 0.7675 0.8025 0.026 Uiso 1 1 calc R U . . .
H18B H 0.6761 0.7889 0.9039 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6322(3) 0.6181(3) 0.8586(2) 0.0258(7) Uani 1 1 d . . . . .
H19A H 0.5700 0.5935 0.9037 0.039 Uiso 1 1 calc R U . . .
H19B H 0.7399 0.6119 0.8830 0.039 Uiso 1 1 calc R U . . .
H19C H 0.5862 0.5694 0.7991 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3450(3) 0.7017(2) 0.84833(19) 0.0178(6) Uani 1 1 d . . . . .
C21 C 0.3883(3) 0.7297(2) 0.95474(19) 0.0219(6) Uani 1 1 d . . . . .
H21A H 0.3510 0.7978 0.9694 0.026 Uiso 1 1 calc R U . . .
H21B H 0.5040 0.7509 0.9764 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3245(4) 0.6357(3) 1.0118(2) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.2100 0.6120 0.9904 0.042 Uiso 1 1 calc R U . . .
H22B H 0.3542 0.6650 1.0782 0.042 Uiso 1 1 calc R U . . .
H22C H 0.3685 0.5700 1.0033 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1791(3) 0.7043(2) 0.80057(19) 0.0181(6) Uani 1 1 d . . . . .
C24 C 0.0701(3) 0.7486(2) 0.8487(2) 0.0226(6) Uani 1 1 d . . . . .
H24A H 0.0889 0.7294 0.9141 0.027 Uiso 1 1 calc R U . . .
H24B H -0.0396 0.7102 0.8165 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0928(4) 0.8781(3) 0.8488(2) 0.0319(7) Uani 1 1 d . . . . .
H25A H 0.2022 0.9165 0.8786 0.048 Uiso 1 1 calc R U . . .
H25B H 0.0241 0.9037 0.8838 0.048 Uiso 1 1 calc R U . . .
H25C H 0.0664 0.8970 0.7843 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1338(3) 0.6494(2) 0.71084(19) 0.0177(6) Uani 1 1 d . . . . .
C27 C -0.0303(3) 0.6247(2) 0.6480(2) 0.0217(6) Uani 1 1 d . . . . .
H27A H -0.0227 0.6148 0.5823 0.026 Uiso 1 1 calc R U . . .
H27B H -0.0722 0.6926 0.6551 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1487(3) 0.5205(3) 0.6648(2) 0.0284(7) Uani 1 1 d . . . . .
H28A H -0.1093 0.4521 0.6584 0.043 Uiso 1 1 calc R U . . .
H28B H -0.2488 0.5113 0.6189 0.043 Uiso 1 1 calc R U . . .
H28C H -0.1640 0.5312 0.7281 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4788(3) 0.8929(2) 0.80273(19) 0.0195(6) Uani 1 1 d . . . . .
C30 C 0.5711(3) 0.9737(2) 0.8885(2) 0.0235(6) Uani 1 1 d . . . . .
H30A H 0.5917 0.9292 0.9425 0.028 Uiso 1 1 calc R U . . .
H30B H 0.5079 1.0262 0.9029 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7269(4) 1.0437(3) 0.8751(2) 0.0338(7) Uani 1 1 d . . . . .
H31A H 0.7897 0.9920 0.8605 0.051 Uiso 1 1 calc R U . . .
H31B H 0.7840 1.0935 0.9327 0.051 Uiso 1 1 calc R U . . .
H31C H 0.7068 1.0904 0.8234 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3931(3) 0.9251(2) 0.7252(2) 0.0207(6) Uani 1 1 d . . . . .
C33 C 0.3738(4) 1.0453(3) 0.7149(2) 0.0289(7) Uani 1 1 d . . . . .
H33A H 0.4233 1.0931 0.7754 0.035 Uiso 1 1 calc R U . . .
H33B H 0.2607 1.0435 0.6995 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4467(5) 1.0994(3) 0.6391(3) 0.0426(9) Uani 1 1 d . . . . .
H34A H 0.5594 1.1042 0.6553 0.064 Uiso 1 1 calc R U . . .
H34B H 0.4296 1.1763 0.6342 0.064 Uiso 1 1 calc R U . . .
H34C H 0.3979 1.0525 0.5790 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1310(5) 0.7792(3) 0.3829(2) 0.0379(8) Uani 1 1 d . . . . .
H35 H 0.1508 0.7531 0.3260 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2349(4) 0.7769(3) 0.4676(2) 0.0299(7) Uani 1 1 d . . . . .
H36 H 0.3231 0.7465 0.4678 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2216(3) 0.5189(2) 0.6031(2) 0.0225(6) Uani 1 1 d . . . . .
H37A H 0.2150 0.5589 0.5459 0.027 Uiso 1 1 calc R U . . .
H37B H 0.1151 0.4723 0.6006 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3290(4) 0.4378(3) 0.6003(2) 0.0296(7) Uani 1 1 d . . . . .
H38A H 0.4353 0.4824 0.6028 0.044 Uiso 1 1 calc R U . . .
H38B H 0.2894 0.3860 0.5422 0.044 Uiso 1 1 calc R U . . .
H38C H 0.3310 0.3932 0.6540 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(5) . ?
C1 C13 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C14 1.405(4) . ?
C4 B1 1.578(4) . ?
B1 C6 1.612(4) . ?
B1 C20 1.619(4) . ?
B1 C26 1.921(4) . ?
B1 C23 1.929(4) . ?
C6 C37 1.523(4) . ?
C6 C26 1.524(4) . ?
C6 C7 1.586(4) . ?
C7 C15 1.557(4) . ?
C7 C17 1.572(4) . ?
C7 B2 1.599(4) . ?
B2 C32 1.540(4) . ?
B2 C9 1.569(4) . ?
C9 C10 1.397(4) . ?
C9 C36 1.409(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C35 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.535(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C29 1.528(4) . ?
C17 C18 1.551(4) . ?
C17 C20 1.587(4) . ?
C18 C19 1.522(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.514(4) . ?
C20 C21 1.530(4) . ?
C21 C22 1.533(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.380(4) . ?
C23 C24 1.509(4) . ?
C24 C25 1.532(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.516(4) . ?
C27 C28 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.358(4) . ?
C29 C30 1.509(4) . ?
C30 C31 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.514(4) . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.534(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 118.7(3) . . ?
C2 C1 H1 120.7 . . ?
C13 C1 H1 120.7 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C14 115.9(3) . . ?
C3 C4 B1 119.9(3) . . ?
C14 C4 B1 124.2(3) . . ?
C4 B1 C6 129.9(3) . . ?
C4 B1 C20 131.3(2) . . ?
C6 B1 C20 98.7(2) . . ?
C4 B1 C26 122.5(2) . . ?
C6 B1 C26 50.19(15) . . ?
C20 B1 C26 84.65(19) . . ?
C4 B1 C23 124.3(2) . . ?
C6 B1 C23 83.80(18) . . ?
C20 B1 C23 49.58(15) . . ?
C26 B1 C23 42.00(13) . . ?
C37 C6 C26 113.9(2) . . ?
C37 C6 C7 119.6(2) . . ?
C26 C6 C7 105.8(2) . . ?
C37 C6 B1 122.5(2) . . ?
C26 C6 B1 75.51(19) . . ?
C7 C6 B1 110.0(2) . . ?
C15 C7 C17 114.3(2) . . ?
C15 C7 C6 114.3(2) . . ?
C17 C7 C6 105.9(2) . . ?
C15 C7 B2 108.8(2) . . ?
C17 C7 B2 102.5(2) . . ?
C6 C7 B2 110.4(2) . . ?
C32 B2 C9 124.8(3) . . ?
C32 B2 C7 107.3(2) . . ?
C9 B2 C7 127.9(3) . . ?
C10 C9 C36 116.1(3) . . ?
C10 C9 B2 120.1(3) . . ?
C36 C9 B2 123.8(3) . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C35 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C35 C12 H12 120.2 . . ?
C14 C13 C1 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C1 C13 H13 119.6 . . ?
C13 C14 C4 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C4 C14 H14 119.0 . . ?
C16 C15 C7 115.0(2) . . ?
C16 C15 H15A 108.5 . . ?
C7 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C7 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C17 C18 112.2(2) . . ?
C29 C17 C7 104.8(2) . . ?
C18 C17 C7 115.6(2) . . ?
C29 C17 C20 110.0(2) . . ?
C18 C17 C20 109.1(2) . . ?
C7 C17 C20 104.8(2) . . ?
C19 C18 C17 116.3(2) . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 114.7(2) . . ?
C23 C20 C17 113.6(2) . . ?
C21 C20 C17 114.6(2) . . ?
C23 C20 B1 75.91(19) . . ?
C21 C20 B1 125.7(2) . . ?
C17 C20 B1 106.7(2) . . ?
C20 C21 C22 116.9(2) . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 123.8(2) . . ?
C26 C23 C20 111.6(2) . . ?
C24 C23 C20 124.2(2) . . ?
C26 C23 B1 68.72(18) . . ?
C24 C23 B1 141.6(2) . . ?
C20 C23 B1 54.51(16) . . ?
C23 C24 C25 112.3(2) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 125.1(2) . . ?
C23 C26 C6 109.7(2) . . ?
C27 C26 C6 125.0(2) . . ?
C23 C26 B1 69.28(18) . . ?
C27 C26 B1 140.7(2) . . ?
C6 C26 B1 54.30(16) . . ?
C26 C27 C28 116.7(2) . . ?
C26 C27 H27A 108.1 . . ?
C28 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
C28 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C30 124.1(3) . . ?
C32 C29 C17 114.2(2) . . ?
C30 C29 C17 121.7(2) . . ?
C29 C30 C31 112.1(2) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 C33 124.4(3) . . ?
C29 C32 B2 108.3(2) . . ?
C33 C32 B2 127.3(3) . . ?
C32 C33 C34 112.4(3) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C35 C36 120.1(3) . . ?
C12 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C9 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C9 C36 H36 119.1 . . ?
C6 C37 C38 116.3(2) . . ?
C6 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
C6 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C14 -0.2(4) . . . . ?
C2 C3 C4 B1 178.6(3) . . . . ?
C3 C4 B1 C6 77.3(4) . . . . ?
C14 C4 B1 C6 -103.9(4) . . . . ?
C3 C4 B1 C20 -105.5(3) . . . . ?
C14 C4 B1 C20 73.2(4) . . . . ?
C3 C4 B1 C26 140.1(3) . . . . ?
C14 C4 B1 C26 -41.2(4) . . . . ?
C3 C4 B1 C23 -169.1(2) . . . . ?
C14 C4 B1 C23 9.6(4) . . . . ?
C4 B1 C6 C37 -7.0(4) . . . . ?
C20 B1 C6 C37 175.1(2) . . . . ?
C26 B1 C6 C37 -109.4(3) . . . . ?
C23 B1 C6 C37 -137.4(2) . . . . ?
C4 B1 C6 C26 102.4(3) . . . . ?
C20 B1 C6 C26 -75.5(2) . . . . ?
C23 B1 C6 C26 -28.04(16) . . . . ?
C4 B1 C6 C7 -155.8(3) . . . . ?
C20 B1 C6 C7 26.4(3) . . . . ?
C26 B1 C6 C7 101.8(2) . . . . ?
C23 B1 C6 C7 73.8(2) . . . . ?
C37 C6 C7 C15 -29.9(3) . . . . ?
C26 C6 C7 C15 -160.1(2) . . . . ?
B1 C6 C7 C15 119.9(2) . . . . ?
C37 C6 C7 C17 -156.6(2) . . . . ?
C26 C6 C7 C17 73.2(2) . . . . ?
B1 C6 C7 C17 -6.8(3) . . . . ?
C37 C6 C7 B2 93.2(3) . . . . ?
C26 C6 C7 B2 -37.0(3) . . . . ?
B1 C6 C7 B2 -117.0(2) . . . . ?
C15 C7 B2 C32 -107.3(3) . . . . ?
C17 C7 B2 C32 14.1(3) . . . . ?
C6 C7 B2 C32 126.5(2) . . . . ?
C15 C7 B2 C9 72.1(3) . . . . ?
C17 C7 B2 C9 -166.5(3) . . . . ?
C6 C7 B2 C9 -54.1(4) . . . . ?
C32 B2 C9 C10 -47.7(4) . . . . ?
C7 B2 C9 C10 133.0(3) . . . . ?
C32 B2 C9 C36 131.8(3) . . . . ?
C7 B2 C9 C36 -47.5(4) . . . . ?
C36 C9 C10 C11 1.6(4) . . . . ?
B2 C9 C10 C11 -178.9(3) . . . . ?
C9 C10 C11 C12 -3.1(5) . . . . ?
C10 C11 C12 C35 1.8(5) . . . . ?
C2 C1 C13 C14 0.0(5) . . . . ?
C1 C13 C14 C4 0.4(5) . . . . ?
C3 C4 C14 C13 -0.3(4) . . . . ?
B1 C4 C14 C13 -179.1(3) . . . . ?
C17 C7 C15 C16 -71.3(3) . . . . ?
C6 C7 C15 C16 166.5(2) . . . . ?
B2 C7 C15 C16 42.6(3) . . . . ?
C15 C7 C17 C29 100.8(3) . . . . ?
C6 C7 C17 C29 -132.5(2) . . . . ?
B2 C7 C17 C29 -16.8(3) . . . . ?
C15 C7 C17 C18 -23.3(3) . . . . ?
C6 C7 C17 C18 103.4(2) . . . . ?
B2 C7 C17 C18 -140.8(2) . . . . ?
C15 C7 C17 C20 -143.4(2) . . . . ?
C6 C7 C17 C20 -16.7(3) . . . . ?
B2 C7 C17 C20 99.1(2) . . . . ?
C29 C17 C18 C19 168.4(2) . . . . ?
C7 C17 C18 C19 -71.5(3) . . . . ?
C20 C17 C18 C19 46.2(3) . . . . ?
C29 C17 C20 C23 65.1(3) . . . . ?
C18 C17 C20 C23 -171.3(2) . . . . ?
C7 C17 C20 C23 -47.0(3) . . . . ?
C29 C17 C20 C21 -69.4(3) . . . . ?
C18 C17 C20 C21 54.2(3) . . . . ?
C7 C17 C20 C21 178.5(2) . . . . ?
C29 C17 C20 B1 146.7(2) . . . . ?
C18 C17 C20 B1 -89.8(3) . . . . ?
C7 C17 C20 B1 34.6(3) . . . . ?
C4 B1 C20 C23 -103.7(3) . . . . ?
C6 B1 C20 C23 74.1(2) . . . . ?
C26 B1 C20 C23 25.76(16) . . . . ?
C4 B1 C20 C21 6.7(5) . . . . ?
C6 B1 C20 C21 -175.5(2) . . . . ?
C26 B1 C20 C21 136.2(3) . . . . ?
C23 B1 C20 C21 110.5(3) . . . . ?
C4 B1 C20 C17 145.5(3) . . . . ?
C6 B1 C20 C17 -36.7(2) . . . . ?
C26 B1 C20 C17 -85.0(2) . . . . ?
C23 B1 C20 C17 -110.8(2) . . . . ?
C23 C20 C21 C22 76.4(3) . . . . ?
C17 C20 C21 C22 -149.7(2) . . . . ?
B1 C20 C21 C22 -13.6(4) . . . . ?
C21 C20 C23 C26 -163.6(2) . . . . ?
C17 C20 C23 C26 62.0(3) . . . . ?
B1 C20 C23 C26 -40.4(2) . . . . ?
C21 C20 C23 C24 9.6(4) . . . . ?
C17 C20 C23 C24 -124.9(3) . . . . ?
B1 C20 C23 C24 132.7(3) . . . . ?
C21 C20 C23 B1 -123.2(3) . . . . ?
C17 C20 C23 B1 102.4(2) . . . . ?
C26 C23 C24 C25 -102.0(3) . . . . ?
C20 C23 C24 C25 85.7(3) . . . . ?
B1 C23 C24 C25 159.9(3) . . . . ?
C24 C23 C26 C27 -0.5(4) . . . . ?
C20 C23 C26 C27 172.6(2) . . . . ?
B1 C23 C26 C27 138.1(3) . . . . ?
C24 C23 C26 C6 -175.7(2) . . . . ?
C20 C23 C26 C6 -2.6(3) . . . . ?
B1 C23 C26 C6 -37.0(2) . . . . ?
C24 C23 C26 B1 -138.7(3) . . . . ?
C20 C23 C26 B1 34.5(2) . . . . ?
C37 C6 C26 C23 163.5(2) . . . . ?
C7 C6 C26 C23 -63.1(3) . . . . ?
B1 C6 C26 C23 43.9(2) . . . . ?
C37 C6 C26 C27 -11.7(4) . . . . ?
C7 C6 C26 C27 121.7(3) . . . . ?
B1 C6 C26 C27 -131.2(3) . . . . ?
C37 C6 C26 B1 119.5(3) . . . . ?
C7 C6 C26 B1 -107.1(2) . . . . ?
C23 C26 C27 C28 -80.7(4) . . . . ?
C6 C26 C27 C28 93.8(3) . . . . ?
B1 C26 C27 C28 19.4(5) . . . . ?
C18 C17 C29 C32 141.4(2) . . . . ?
C7 C17 C29 C32 15.2(3) . . . . ?
C20 C17 C29 C32 -96.9(3) . . . . ?
C18 C17 C29 C30 -39.7(3) . . . . ?
C7 C17 C29 C30 -165.9(2) . . . . ?
C20 C17 C29 C30 82.0(3) . . . . ?
C32 C29 C30 C31 -78.8(4) . . . . ?
C17 C29 C30 C31 102.4(3) . . . . ?
C30 C29 C32 C33 -2.0(4) . . . . ?
C17 C29 C32 C33 176.8(3) . . . . ?
C30 C29 C32 B2 175.2(2) . . . . ?
C17 C29 C32 B2 -6.0(3) . . . . ?
C9 B2 C32 C29 175.0(3) . . . . ?
C7 B2 C32 C29 -5.6(3) . . . . ?
C9 B2 C32 C33 -8.0(5) . . . . ?
C7 B2 C32 C33 171.4(3) . . . . ?
C29 C32 C33 C34 115.1(3) . . . . ?
B2 C32 C33 C34 -61.5(4) . . . . ?
C11 C12 C35 C36 0.9(5) . . . . ?
C12 C35 C36 C9 -2.4(5) . . . . ?
C10 C9 C36 C35 1.1(4) . . . . ?
B2 C9 C36 C35 -178.4(3) . . . . ?
C26 C6 C37 C38 -154.2(2) . . . . ?
C7 C6 C37 C38 79.4(3) . . . . ?
B1 C6 C37 C38 -66.6(3) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1960238'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Su'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'TMB + diphenylketene'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H35 B O'
_chemical_formula_sum            'C32 H35 B O'
_chemical_formula_weight         446.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.6036(3)
_cell_length_b                   17.5824(5)
_cell_length_c                   17.4460(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.6210(10)
_cell_angle_gamma                90
_cell_volume                     2643.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40751
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7370
_reflns_number_gt                6267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.9677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7370
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.37484(15) 0.44082(7) 0.24462(10) 0.0247(2) Uani 1 1 d . . . . .
O1 O 0.24753(9) 0.40038(4) 0.22265(6) 0.02474(18) Uani 1 1 d . . . . .
C1 C 0.26726(12) 0.33934(6) 0.28001(8) 0.0230(2) Uani 1 1 d . . . . .
C2 C 0.36609(14) 0.27853(6) 0.28121(8) 0.0251(2) Uani 1 1 d . . . . .
C3 C 0.51819(14) 0.29121(7) 0.32156(9) 0.0277(2) Uani 1 1 d . . . . .
C4 C 0.59879(14) 0.36250(7) 0.37546(9) 0.0308(3) Uani 1 1 d . . . . .
C5 C 0.53384(14) 0.43176(7) 0.34276(9) 0.0302(3) Uani 1 1 d . . . . .
C6 C 0.18880(12) 0.33639(6) 0.31879(8) 0.0227(2) Uani 1 1 d . . . . .
C7 C 0.08689(13) 0.39774(6) 0.31294(8) 0.0243(2) Uani 1 1 d . . . . .
C8 C 0.00335(18) 0.44759(11) 0.23766(12) 0.0501(4) Uani 1 1 d . . . . .
H8 H 0.0096 0.4435 0.1868 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0898(2) 0.50369(11) 0.23715(16) 0.0651(6) Uani 1 1 d . . . . .
H9 H -0.1443 0.5368 0.1861 0.078 Uiso 1 1 calc R U . . .
C10 C -0.10228(18) 0.51093(8) 0.31073(14) 0.0467(4) Uani 1 1 d . . . . .
H10 H -0.1635 0.5491 0.3103 0.056 Uiso 1 1 calc R U . . .
C11 C -0.02347(17) 0.46121(9) 0.38504(11) 0.0417(3) Uani 1 1 d . . . . .
H11 H -0.0331 0.4648 0.4346 0.050 Uiso 1 1 calc R U . . .
C12 C 0.07064(16) 0.40557(8) 0.38642(9) 0.0334(3) Uani 1 1 d . . . . .
H12 H 0.1243 0.3726 0.4376 0.040 Uiso 1 1 calc R U . . .
C13 C 0.20009(14) 0.26641(6) 0.37111(8) 0.0246(2) Uani 1 1 d . . . . .
C14 C 0.06319(16) 0.23059(8) 0.34471(11) 0.0354(3) Uani 1 1 d . . . . .
H14 H -0.0317 0.2507 0.2958 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0670(2) 0.16527(8) 0.39060(12) 0.0460(4) Uani 1 1 d . . . . .
H15 H -0.0253 0.1421 0.3727 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2069(2) 0.13447(8) 0.46265(11) 0.0442(4) Uani 1 1 d . . . . .
H16 H 0.2092 0.0905 0.4930 0.053 Uiso 1 1 calc R U . . .
C17 C 0.34328(19) 0.16934(8) 0.48938(10) 0.0384(3) Uani 1 1 d . . . . .
H17 H 0.4379 0.1486 0.5377 0.046 Uiso 1 1 calc R U . . .
C18 C 0.34028(16) 0.23569(7) 0.44434(9) 0.0307(3) Uani 1 1 d . . . . .
H18 H 0.4328 0.2594 0.4636 0.037 Uiso 1 1 calc R U . . .
C19 C 0.34785(14) 0.49567(6) 0.16569(9) 0.0261(2) Uani 1 1 d . . . . .
C20 C 0.20446(15) 0.52943(6) 0.09959(9) 0.0292(3) Uani 1 1 d . . . . .
H20 H 0.1227 0.5222 0.1046 0.035 Uiso 1 1 calc R U . . .
C21 C 0.18162(19) 0.57363(7) 0.02644(11) 0.0387(3) Uani 1 1 d . . . . .
H21 H 0.0861 0.5966 -0.0161 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3021(2) 0.58331(8) 0.01712(12) 0.0457(4) Uani 1 1 d . . . . .
H22 H 0.2867 0.6121 -0.0324 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4446(2) 0.55032(8) 0.08117(12) 0.0453(4) Uani 1 1 d . . . . .
H23 H 0.5249 0.5567 0.0746 0.054 Uiso 1 1 calc R U . . .
C24 C 0.46816(17) 0.50765(8) 0.15534(11) 0.0356(3) Uani 1 1 d . . . . .
H24 H 0.5654 0.4866 0.1990 0.043 Uiso 1 1 calc R U . . .
C25 C 0.27799(15) 0.20788(7) 0.22545(9) 0.0301(3) Uani 1 1 d . . . . .
H25A H 0.2037 0.1946 0.2387 0.036 Uiso 1 1 calc R U . . .
H25B H 0.3504 0.1659 0.2461 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1925(2) 0.21820(10) 0.11973(11) 0.0474(4) Uani 1 1 d . . . . .
H26A H 0.1237 0.2610 0.0992 0.071 Uiso 1 1 calc R U . . .
H26B H 0.1337 0.1732 0.0877 0.071 Uiso 1 1 calc R U . . .
H26C H 0.2662 0.2270 0.1055 0.071 Uiso 1 1 calc R U . . .
C27 C 0.61602(16) 0.23491(8) 0.31136(11) 0.0375(3) Uani 1 1 d . . . . .
H27A H 0.7139 0.2271 0.3723 0.045 Uiso 1 1 calc R U . . .
H27B H 0.5626 0.1864 0.2900 0.045 Uiso 1 1 calc R U . . .
C28 C 0.64714(19) 0.26309(11) 0.24176(13) 0.0495(4) Uani 1 1 d . . . . .
H28A H 0.5504 0.2725 0.1820 0.074 Uiso 1 1 calc R U . . .
H28B H 0.7046 0.2253 0.2344 0.074 Uiso 1 1 calc R U . . .
H28C H 0.7061 0.3094 0.2649 0.074 Uiso 1 1 calc R U . . .
C29 C 0.75941(15) 0.35123(9) 0.46673(11) 0.0422(3) Uani 1 1 d . . . . .
H29A H 0.8239 0.3247 0.4527 0.051 Uiso 1 1 calc R U . . .
H29B H 0.8058 0.4007 0.4923 0.051 Uiso 1 1 calc R U . . .
C30 C 0.75866(19) 0.30673(11) 0.54111(11) 0.0516(4) Uani 1 1 d . . . . .
H30A H 0.6985 0.3336 0.5574 0.077 Uiso 1 1 calc R U . . .
H30B H 0.8631 0.3010 0.5963 0.077 Uiso 1 1 calc R U . . .
H30C H 0.7138 0.2575 0.5167 0.077 Uiso 1 1 calc R U . . .
C31 C 0.60766(18) 0.50588(8) 0.39484(12) 0.0444(4) Uani 1 1 d . . . . .
H31A H 0.6937 0.4945 0.4592 0.053 Uiso 1 1 calc R U . . .
H31B H 0.6490 0.5322 0.3651 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4957(2) 0.55778(10) 0.39619(14) 0.0567(4) Uani 1 1 d . . . . .
H32A H 0.4127 0.5713 0.3327 0.085 Uiso 1 1 calc R U . . .
H32B H 0.5490 0.6030 0.4312 0.085 Uiso 1 1 calc R U . . .
H32C H 0.4541 0.5321 0.4255 0.085 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
B1 O1 1.3683(15) . ?
B1 C5 1.5610(19) . ?
B1 C19 1.5649(17) . ?
O1 C1 1.3976(13) . ?
C1 C6 1.3447(15) . ?
C1 C2 1.4887(15) . ?
C2 C3 1.3505(17) . ?
C2 C25 1.5177(16) . ?
C3 C4 1.4998(17) . ?
C3 C27 1.5175(17) . ?
C4 C5 1.3510(18) . ?
C4 C29 1.5221(18) . ?
C5 C31 1.5192(18) . ?
C6 C7 1.4877(16) . ?
C6 C13 1.4947(15) . ?
C7 C8 1.3866(18) . ?
C7 C12 1.3962(17) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.3876(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.3862(17) . ?
C13 C14 1.3918(17) . ?
C14 C15 1.3871(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.3965(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.3970(18) . ?
C19 C24 1.4045(16) . ?
C20 C21 1.3897(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.520(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.515(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.519(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.508(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C5 120.89(11) . . ?
O1 B1 C19 115.39(11) . . ?
C5 B1 C19 123.72(10) . . ?
B1 O1 C1 119.12(9) . . ?
C6 C1 O1 120.76(10) . . ?
C6 C1 C2 127.02(10) . . ?
O1 C1 C2 111.84(9) . . ?
C3 C2 C1 120.39(10) . . ?
C3 C2 C25 124.86(11) . . ?
C1 C2 C25 114.41(10) . . ?
C2 C3 C4 122.42(11) . . ?
C2 C3 C27 121.44(12) . . ?
C4 C3 C27 116.10(11) . . ?
C5 C4 C3 121.63(11) . . ?
C5 C4 C29 122.94(12) . . ?
C3 C4 C29 115.40(11) . . ?
C4 C5 C31 124.21(12) . . ?
C4 C5 B1 120.96(11) . . ?
C31 C5 B1 114.81(11) . . ?
C1 C6 C7 125.10(10) . . ?
C1 C6 C13 119.07(10) . . ?
C7 C6 C13 115.82(9) . . ?
C8 C7 C12 117.06(12) . . ?
C8 C7 C6 124.13(12) . . ?
C12 C7 C6 118.79(10) . . ?
C7 C8 C9 120.89(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.99(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.20(14) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.12(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.71(13) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 118.72(11) . . ?
C18 C13 C6 123.03(11) . . ?
C14 C13 C6 118.25(11) . . ?
C15 C14 C13 120.63(14) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.36(14) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.57(12) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.38(13) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.32(13) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 117.61(12) . . ?
C20 C19 B1 122.79(10) . . ?
C24 C19 B1 119.42(11) . . ?
C21 C20 C19 121.29(12) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.72(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.13(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.05(13) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 121.17(14) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C2 C25 C26 112.93(11) . . ?
C2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C3 111.31(12) . . ?
C28 C27 H27A 109.4 . . ?
C3 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C3 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 113.66(12) . . ?
C30 C29 H29A 108.8 . . ?
C4 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C4 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C5 113.09(13) . . ?
C32 C31 H31A 109.0 . . ?
C5 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C5 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 B1 O1 C1 -13.43(16) . . . . ?
C19 B1 O1 C1 167.02(9) . . . . ?
B1 O1 C1 C6 124.83(12) . . . . ?
B1 O1 C1 C2 -61.79(13) . . . . ?
C6 C1 C2 C3 -119.63(14) . . . . ?
O1 C1 C2 C3 67.49(14) . . . . ?
C6 C1 C2 C25 66.66(15) . . . . ?
O1 C1 C2 C25 -106.23(11) . . . . ?
C1 C2 C3 C4 6.62(18) . . . . ?
C25 C2 C3 C4 179.65(11) . . . . ?
C1 C2 C3 C27 -170.90(11) . . . . ?
C25 C2 C3 C27 2.12(19) . . . . ?
C2 C3 C4 C5 -44.49(19) . . . . ?
C27 C3 C4 C5 133.16(13) . . . . ?
C2 C3 C4 C29 137.57(13) . . . . ?
C27 C3 C4 C29 -44.78(16) . . . . ?
C3 C4 C5 C31 178.60(13) . . . . ?
C29 C4 C5 C31 -3.6(2) . . . . ?
C3 C4 C5 B1 -3.00(19) . . . . ?
C29 C4 C5 B1 174.78(12) . . . . ?
O1 B1 C5 C4 53.56(17) . . . . ?
C19 B1 C5 C4 -126.92(13) . . . . ?
O1 B1 C5 C31 -127.90(13) . . . . ?
C19 B1 C5 C31 51.62(16) . . . . ?
O1 C1 C6 C7 -5.46(17) . . . . ?
C2 C1 C6 C7 -177.77(11) . . . . ?
O1 C1 C6 C13 173.51(10) . . . . ?
C2 C1 C6 C13 1.21(18) . . . . ?
C1 C6 C7 C8 30.67(19) . . . . ?
C13 C6 C7 C8 -148.33(14) . . . . ?
C1 C6 C7 C12 -150.59(12) . . . . ?
C13 C6 C7 C12 30.41(15) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C6 C7 C8 C9 180.00(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
C6 C7 C12 C11 -179.51(12) . . . . ?
C1 C6 C13 C18 53.89(16) . . . . ?
C7 C6 C13 C18 -127.04(12) . . . . ?
C1 C6 C13 C14 -126.01(13) . . . . ?
C7 C6 C13 C14 53.05(15) . . . . ?
C18 C13 C14 C15 -0.2(2) . . . . ?
C6 C13 C14 C15 179.70(13) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C14 C13 C18 C17 1.07(18) . . . . ?
C6 C13 C18 C17 -178.84(11) . . . . ?
C16 C17 C18 C13 -1.16(19) . . . . ?
O1 B1 C19 C20 28.97(16) . . . . ?
C5 B1 C19 C20 -150.58(12) . . . . ?
O1 B1 C19 C24 -146.10(11) . . . . ?
C5 B1 C19 C24 34.36(17) . . . . ?
C24 C19 C20 C21 -0.31(18) . . . . ?
B1 C19 C20 C21 -175.46(11) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C19 1.5(2) . . . . ?
C20 C19 C24 C23 -1.16(19) . . . . ?
B1 C19 C24 C23 174.16(12) . . . . ?
C3 C2 C25 C26 -95.86(16) . . . . ?
C1 C2 C25 C26 77.53(14) . . . . ?
C2 C3 C27 C28 104.43(15) . . . . ?
C4 C3 C27 C28 -73.24(16) . . . . ?
C5 C4 C29 C30 117.23(16) . . . . ?
C3 C4 C29 C30 -64.86(17) . . . . ?
C4 C5 C31 C32 -134.22(16) . . . . ?
B1 C5 C31 C32 47.30(19) . . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1960239'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Su'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-11-01 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            'C34 H31 B O'
_chemical_formula_weight         466.40

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.0358(4)
_cell_length_b                   12.1076(6)
_cell_length_c                   43.226(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5252.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130342
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0526
_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       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5369
_reflns_number_gt                4946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    '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)+(0.0630P)²+3.0382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5369
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_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 0.51525(11) 0.44056(9) 0.63177(3) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.7613(2) 0.13418(18) 0.74093(4) 0.0401(5) Uani 1 1 d . . . . .
H1 H 0.784491 0.087369 0.757723 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8452(2) 0.21941(19) 0.73238(5) 0.0399(5) Uani 1 1 d . . . . .
H6 H 0.926262 0.231090 0.743259 0.048 Uiso 1 1 calc R U . . .
C3 C 0.81117(18) 0.28767(16) 0.70797(4) 0.0307(4) Uani 1 1 d . . . . .
H7 H 0.869400 0.345972 0.702176 0.037 Uiso 1 1 calc R U . . .
C4 C 0.69211(16) 0.27205(13) 0.69169(4) 0.0213(3) Uani 1 1 d . . . . .
C5 C 0.66100(16) 0.34354(13) 0.66466(4) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.53755(16) 0.38026(13) 0.65887(4) 0.0205(3) Uani 1 1 d . . . . .
B1 B 0.42712(17) 0.40225(15) 0.61001(4) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.41732(16) 0.47573(13) 0.58027(4) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.51195(17) 0.55792(14) 0.57436(4) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.582991 0.568183 0.588597 0.030 Uiso 1 1 calc R U . . .
C10 C 0.50532(18) 0.62487(15) 0.54839(4) 0.0277(4) Uani 1 1 d . . . . .
H20 H 0.572132 0.679146 0.545034 0.033 Uiso 1 1 calc R U . . .
C11 C 0.40159(18) 0.61345(14) 0.52711(4) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.39027(18) 0.68707(16) 0.49971(4) 0.0309(4) Uani 1 1 d . . . . .
C13 C 0.3382(2) 0.6474(2) 0.47195(4) 0.0391(5) Uani 1 1 d . . . . .
H25 H 0.312226 0.572154 0.470339 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3241(2) 0.7173(2) 0.44656(5) 0.0525(7) Uani 1 1 d . . . . .
H24 H 0.288686 0.689492 0.427717 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3613(2) 0.8268(2) 0.44870(6) 0.0565(7) Uani 1 1 d . . . . .
H2 H 0.350288 0.874590 0.431455 0.068 Uiso 1 1 calc R U . . .
C16 C 0.99751(18) 0.44203(16) 0.61061(4) 0.0327(4) Uani 1 1 d . . . . .
H3 H 1.072923 0.464188 0.598861 0.039 Uiso 1 1 calc R U . . .
C17 C 0.92128(19) 0.52030(15) 0.62568(4) 0.0320(4) Uani 1 1 d . . . . .
H31 H 0.944845 0.596194 0.624575 0.038 Uiso 1 1 calc R U . . .
C18 C 0.80992(17) 0.48761(14) 0.64249(4) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.756702 0.541646 0.652550 0.032 Uiso 1 1 calc R U . . .
C19 C 0.77564(15) 0.37652(13) 0.64472(3) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.6438(2) 0.11714(16) 0.72503(4) 0.0352(4) Uani 1 1 d . . . . .
H5 H 0.586390 0.058336 0.730874 0.042 Uiso 1 1 calc R U . . .
C21 C 0.60905(18) 0.18548(14) 0.70055(4) 0.0265(4) Uani 1 1 d . . . . .
H4 H 0.527970 0.173126 0.689751 0.032 Uiso 1 1 calc R U . . .
C22 C 0.34946(16) 0.29173(13) 0.61498(4) 0.0222(3) Uani 1 1 d . . . . .
C23 C 0.29692(16) 0.26217(14) 0.64264(4) 0.0248(4) Uani 1 1 d . . . . .
C24 C 0.2225(2) 0.15439(17) 0.64687(5) 0.0361(4) Uani 1 1 d . . . . .
H10 H 0.127166 0.166492 0.643276 0.054 Uiso 1 1 calc R U . . .
H8 H 0.236008 0.127217 0.667996 0.054 Uiso 1 1 calc R U . . .
H9 H 0.256065 0.099718 0.632084 0.054 Uiso 1 1 calc R U . . .
C25 C 0.30607(16) 0.33096(15) 0.67091(4) 0.0261(4) Uani 1 1 d . . . . .
C26 C 0.17930(18) 0.3411(2) 0.68990(5) 0.0405(5) Uani 1 1 d . . . . .
H11 H 0.174955 0.280412 0.704867 0.061 Uiso 1 1 calc R U . . .
H12 H 0.101803 0.337627 0.676138 0.061 Uiso 1 1 calc R U . . .
H13 H 0.179334 0.411792 0.700939 0.061 Uiso 1 1 calc R U . . .
C27 C 0.42027(16) 0.37909(14) 0.67974(4) 0.0241(4) Uani 1 1 d . . . . .
C28 C 0.43908(19) 0.44376(17) 0.70932(4) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.436213 0.523010 0.704754 0.049 Uiso 1 1 calc R U . . .
H16 H 0.525485 0.425086 0.718493 0.049 Uiso 1 1 calc R U . . .
H14 H 0.367727 0.425133 0.723891 0.049 Uiso 1 1 calc R U . . .
C29 C 0.33006(17) 0.21740(14) 0.58702(4) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.365423 0.143713 0.591563 0.041 Uiso 1 1 calc R U . . .
H17 H 0.377409 0.248656 0.569228 0.041 Uiso 1 1 calc R U . . .
H19 H 0.234850 0.211877 0.582230 0.041 Uiso 1 1 calc R U . . .
C30 C 0.31525(16) 0.46389(14) 0.55844(4) 0.0240(4) Uani 1 1 d . . . . .
H27 H 0.249814 0.408218 0.561438 0.029 Uiso 1 1 calc R U . . .
C31 C 0.30703(17) 0.53137(15) 0.53248(4) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.236019 0.521394 0.518218 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4289(2) 0.79739(18) 0.50116(5) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.465802 0.825834 0.519760 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4140(2) 0.8665(2) 0.47566(6) 0.0517(6) Uani 1 1 d . . . . .
H23 H 0.440666 0.941602 0.477002 0.062 Uiso 1 1 calc R U . . .
C34 C 0.85485(17) 0.29874(14) 0.62976(4) 0.0254(4) Uani 1 1 d . . . . .
H29 H 0.833766 0.222456 0.631326 0.030 Uiso 1 1 calc R U . . .
C35 C 0.96431(18) 0.33200(15) 0.61258(4) 0.0303(4) Uani 1 1 d . . . . .
H28 H 1.016779 0.278475 0.602105 0.036 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 B1 1.372(2) . ?
O1 C6 1.3983(19) . ?
C1 C20 1.381(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H6 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H7 0.9500 . ?
C4 C21 1.393(2) . ?
C4 C5 1.487(2) . ?
C5 C6 1.340(2) . ?
C5 C19 1.492(2) . ?
C6 C27 1.483(2) . ?
B1 C22 1.563(2) . ?
B1 C8 1.566(2) . ?
C8 C9 1.399(2) . ?
C8 C30 1.400(2) . ?
C9 C10 1.386(2) . ?
C9 H21 0.9500 . ?
C10 C11 1.396(2) . ?
C10 H20 0.9500 . ?
C11 C31 1.394(3) . ?
C11 C12 1.487(2) . ?
C12 C32 1.392(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.393(3) . ?
C13 H25 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H24 0.9500 . ?
C15 C33 1.367(4) . ?
C15 H2 0.9500 . ?
C16 C35 1.376(3) . ?
C16 C17 1.381(3) . ?
C16 H3 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H31 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H30 0.9500 . ?
C19 C34 1.392(2) . ?
C20 C21 1.388(2) . ?
C20 H5 0.9500 . ?
C21 H4 0.9500 . ?
C22 C23 1.355(2) . ?
C22 C29 1.519(2) . ?
C23 C25 1.482(2) . ?
C23 C24 1.515(2) . ?
C24 H10 0.9800 . ?
C24 H8 0.9800 . ?
C24 H9 0.9800 . ?
C25 C27 1.341(2) . ?
C25 C26 1.519(2) . ?
C26 H11 0.9800 . ?
C26 H12 0.9800 . ?
C26 H13 0.9800 . ?
C27 C28 1.511(2) . ?
C28 H15 0.9800 . ?
C28 H16 0.9800 . ?
C28 H14 0.9800 . ?
C29 H18 0.9800 . ?
C29 H17 0.9800 . ?
C29 H19 0.9800 . ?
C30 C31 1.390(2) . ?
C30 H27 0.9500 . ?
C31 H26 0.9500 . ?
C32 C33 1.391(3) . ?
C32 H22 0.9500 . ?
C33 H23 0.9500 . ?
C34 C35 1.386(2) . ?
C34 H29 0.9500 . ?
C35 H28 0.9500 . ?

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
B1 O1 C6 120.06(13) . . ?
C20 C1 C2 119.94(17) . . ?
C20 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 119.96(18) . . ?
C1 C2 H6 120.0 . . ?
C3 C2 H6 120.0 . . ?
C2 C3 C4 120.92(18) . . ?
C2 C3 H7 119.5 . . ?
C4 C3 H7 119.5 . . ?
C21 C4 C3 118.31(15) . . ?
C21 C4 C5 121.90(15) . . ?
C3 C4 C5 119.71(15) . . ?
C6 C5 C4 122.28(14) . . ?
C6 C5 C19 121.08(14) . . ?
C4 C5 C19 116.60(13) . . ?
C5 C6 O1 118.55(14) . . ?
C5 C6 C27 128.09(15) . . ?
O1 C6 C27 112.80(13) . . ?
O1 B1 C22 121.11(15) . . ?
O1 B1 C8 114.27(15) . . ?
C22 B1 C8 124.58(14) . . ?
C9 C8 C30 116.51(15) . . ?
C9 C8 B1 120.74(14) . . ?
C30 C8 B1 122.75(15) . . ?
C10 C9 C8 122.09(15) . . ?
C10 C9 H21 119.0 . . ?
C8 C9 H21 119.0 . . ?
C9 C10 C11 120.76(16) . . ?
C9 C10 H20 119.6 . . ?
C11 C10 H20 119.6 . . ?
C31 C11 C10 117.95(15) . . ?
C31 C11 C12 120.55(16) . . ?
C10 C11 C12 121.50(16) . . ?
C32 C12 C13 118.27(18) . . ?
C32 C12 C11 121.22(17) . . ?
C13 C12 C11 120.50(18) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H25 119.8 . . ?
C12 C13 H25 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H24 119.9 . . ?
C13 C14 H24 119.9 . . ?
C33 C15 C14 119.9(2) . . ?
C33 C15 H2 120.0 . . ?
C14 C15 H2 120.0 . . ?
C35 C16 C17 120.05(17) . . ?
C35 C16 H3 120.0 . . ?
C17 C16 H3 120.0 . . ?
C16 C17 C18 119.75(17) . . ?
C16 C17 H31 120.1 . . ?
C18 C17 H31 120.1 . . ?
C17 C18 C19 120.67(16) . . ?
C17 C18 H30 119.7 . . ?
C19 C18 H30 119.7 . . ?
C18 C19 C34 118.72(15) . . ?
C18 C19 C5 119.29(14) . . ?
C34 C19 C5 121.86(15) . . ?
C1 C20 C21 120.33(18) . . ?
C1 C20 H5 119.8 . . ?
C21 C20 H5 119.8 . . ?
C20 C21 C4 120.54(17) . . ?
C20 C21 H4 119.7 . . ?
C4 C21 H4 119.7 . . ?
C23 C22 C29 119.71(15) . . ?
C23 C22 B1 122.78(15) . . ?
C29 C22 B1 117.49(14) . . ?
C22 C23 C25 123.73(15) . . ?
C22 C23 C24 121.74(16) . . ?
C25 C23 C24 114.52(15) . . ?
C23 C24 H10 109.5 . . ?
C23 C24 H8 109.5 . . ?
H10 C24 H8 109.5 . . ?
C23 C24 H9 109.5 . . ?
H10 C24 H9 109.5 . . ?
H8 C24 H9 109.5 . . ?
C27 C25 C23 122.13(15) . . ?
C27 C25 C26 121.80(16) . . ?
C23 C25 C26 116.05(15) . . ?
C25 C26 H11 109.5 . . ?
C25 C26 H12 109.5 . . ?
H11 C26 H12 109.5 . . ?
C25 C26 H13 109.5 . . ?
H11 C26 H13 109.5 . . ?
H12 C26 H13 109.5 . . ?
C25 C27 C6 120.62(15) . . ?
C25 C27 C28 124.93(16) . . ?
C6 C27 C28 114.25(14) . . ?
C27 C28 H15 109.5 . . ?
C27 C28 H16 109.5 . . ?
H15 C28 H16 109.5 . . ?
C27 C28 H14 109.5 . . ?
H15 C28 H14 109.5 . . ?
H16 C28 H14 109.5 . . ?
C22 C29 H18 109.5 . . ?
C22 C29 H17 109.5 . . ?
H18 C29 H17 109.5 . . ?
C22 C29 H19 109.5 . . ?
H18 C29 H19 109.5 . . ?
H17 C29 H19 109.5 . . ?
C31 C30 C8 121.82(16) . . ?
C31 C30 H27 119.1 . . ?
C8 C30 H27 119.1 . . ?
C30 C31 C11 120.87(16) . . ?
C30 C31 H26 119.6 . . ?
C11 C31 H26 119.6 . . ?
C33 C32 C12 120.8(2) . . ?
C33 C32 H22 119.6 . . ?
C12 C32 H22 119.6 . . ?
C15 C33 C32 120.4(2) . . ?
C15 C33 H23 119.8 . . ?
C32 C33 H23 119.8 . . ?
C35 C34 C19 120.34(16) . . ?
C35 C34 H29 119.8 . . ?
C19 C34 H29 119.8 . . ?
C16 C35 C34 120.45(17) . . ?
C16 C35 H28 119.8 . . ?
C34 C35 H28 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C21 -0.4(3) . . . . ?
C2 C3 C4 C5 -177.25(17) . . . . ?
C21 C4 C5 C6 41.9(2) . . . . ?
C3 C4 C5 C6 -141.40(17) . . . . ?
C21 C4 C5 C19 -140.42(16) . . . . ?
C3 C4 C5 C19 36.3(2) . . . . ?
C4 C5 C6 O1 -175.52(13) . . . . ?
C19 C5 C6 O1 6.9(2) . . . . ?
C4 C5 C6 C27 13.7(3) . . . . ?
C19 C5 C6 C27 -163.87(15) . . . . ?
B1 O1 C6 C5 119.35(17) . . . . ?
B1 O1 C6 C27 -68.53(18) . . . . ?
C6 O1 B1 C22 0.4(2) . . . . ?
C6 O1 B1 C8 -177.39(13) . . . . ?
O1 B1 C8 C9 13.1(2) . . . . ?
C22 B1 C8 C9 -164.58(15) . . . . ?
O1 B1 C8 C30 -166.65(15) . . . . ?
C22 B1 C8 C30 15.7(2) . . . . ?
C30 C8 C9 C10 0.3(2) . . . . ?
B1 C8 C9 C10 -179.44(15) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C31 -1.3(3) . . . . ?
C9 C10 C11 C12 177.84(16) . . . . ?
C31 C11 C12 C32 144.94(18) . . . . ?
C10 C11 C12 C32 -34.2(3) . . . . ?
C31 C11 C12 C13 -33.9(2) . . . . ?
C10 C11 C12 C13 146.90(18) . . . . ?
C32 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C14 178.13(17) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C33 1.0(3) . . . . ?
C35 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C34 -0.1(3) . . . . ?
C17 C18 C19 C5 175.90(16) . . . . ?
C6 C5 C19 C18 61.4(2) . . . . ?
C4 C5 C19 C18 -116.33(17) . . . . ?
C6 C5 C19 C34 -122.73(18) . . . . ?
C4 C5 C19 C34 59.5(2) . . . . ?
C2 C1 C20 C21 -0.3(3) . . . . ?
C1 C20 C21 C4 0.0(3) . . . . ?
C3 C4 C21 C20 0.3(3) . . . . ?
C5 C4 C21 C20 177.09(16) . . . . ?
O1 B1 C22 C23 40.9(2) . . . . ?
C8 B1 C22 C23 -141.60(17) . . . . ?
O1 B1 C22 C29 -140.94(15) . . . . ?
C8 B1 C22 C29 36.6(2) . . . . ?
C29 C22 C23 C25 -177.63(15) . . . . ?
B1 C22 C23 C25 0.5(3) . . . . ?
C29 C22 C23 C24 2.1(2) . . . . ?
B1 C22 C23 C24 -179.79(15) . . . . ?
C22 C23 C25 C27 -45.7(3) . . . . ?
C24 C23 C25 C27 134.57(18) . . . . ?
C22 C23 C25 C26 136.01(18) . . . . ?
C24 C23 C25 C26 -43.7(2) . . . . ?
C23 C25 C27 C6 9.9(3) . . . . ?
C26 C25 C27 C6 -171.98(17) . . . . ?
C23 C25 C27 C28 -175.68(16) . . . . ?
C26 C25 C27 C28 2.5(3) . . . . ?
C5 C6 C27 C25 -124.6(2) . . . . ?
O1 C6 C27 C25 64.2(2) . . . . ?
C5 C6 C27 C28 60.3(2) . . . . ?
O1 C6 C27 C28 -110.84(16) . . . . ?
C9 C8 C30 C31 -1.0(2) . . . . ?
B1 C8 C30 C31 178.79(15) . . . . ?
C8 C30 C31 C11 0.5(3) . . . . ?
C10 C11 C31 C30 0.7(2) . . . . ?
C12 C11 C31 C30 -178.49(16) . . . . ?
C13 C12 C32 C33 0.9(3) . . . . ?
C11 C12 C32 C33 -177.99(18) . . . . ?
C14 C15 C33 C32 -0.8(3) . . . . ?
C12 C32 C33 C15 -0.1(3) . . . . ?
C18 C19 C34 C35 -1.1(2) . . . . ?
C5 C19 C34 C35 -176.96(15) . . . . ?
C17 C16 C35 C34 -0.3(3) . . . . ?
C19 C34 C35 C16 1.3(3) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.097

