# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_rt_ant_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1946228'
loop_
_audit_author_name
_audit_author_address
'Lewis Wilkins'
;Texas A and M
United States of America
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H31 B'
_chemical_formula_sum            'C32 H31 B'
_chemical_formula_weight         426.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   40.663(5)
_cell_length_b                   8.0101(9)
_cell_length_c                   15.645(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.812(4)
_cell_angle_gamma                90
_cell_volume                     5084.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6662
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.932
_cell_measurement_theta_min      2.733
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1171 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.8634. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      109.99
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4305
_reflns_number_total             5825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2330
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C17(H17), C13(H13), C19(H19), C11(H11), C2(H2), C6(H6),
 C10(H10), C3(H3), C4(H4), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.35945(8) 0.2652(4) 0.3496(2) 0.0265(7) Uani 1 1 d . . . . .
C22 C 0.40440(8) 0.3996(4) 0.2835(2) 0.0263(7) Uani 1 1 d . . . . .
C15 C 0.41589(8) 0.5933(3) 0.47047(19) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.42726(8) 0.7596(4) 0.4668(2) 0.0265(7) Uani 1 1 d . . . . .
C21 C 0.38219(8) 0.3992(4) 0.34880(19) 0.0255(7) Uani 1 1 d . . . . .
C24 C 0.38102(8) 0.1436(4) 0.2234(2) 0.0280(7) Uani 1 1 d . . . . .
C25 C 0.35940(8) 0.1420(4) 0.2876(2) 0.0285(7) Uani 1 1 d . . . . .
H25 H 0.3439 0.0534 0.2893 0.034 Uiso 1 1 calc R . . . .
C23 C 0.40326(8) 0.2743(4) 0.2219(2) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.4181 0.2785 0.1776 0.034 Uiso 1 1 calc R . . . .
C14 C 0.32540(8) 0.6932(4) 0.3824(2) 0.0279(7) Uani 1 1 d . . . . .
C16 C 0.43499(8) 0.4784(4) 0.5208(2) 0.0271(7) Uani 1 1 d . . . . .
C17 C 0.46401(8) 0.5289(4) 0.5635(2) 0.0303(7) Uani 1 1 d . . . . .
H17 H 0.4766 0.4492 0.5967 0.036 Uiso 1 1 calc R . . . .
C12 C 0.30289(8) 0.7445(4) 0.2362(2) 0.0314(7) Uani 1 1 d . . . . .
C13 C 0.32697(8) 0.6794(4) 0.2942(2) 0.0296(7) Uani 1 1 d . . . . .
H13 H 0.3452 0.6231 0.2726 0.035 Uiso 1 1 calc R . . . .
C19 C 0.45649(8) 0.8049(4) 0.5113(2) 0.0310(7) Uani 1 1 d . . . . .
H19 H 0.4637 0.9174 0.5084 0.037 Uiso 1 1 calc R . . . .
C7 C 0.27521(8) 0.8305(4) 0.2679(2) 0.0336(8) Uani 1 1 d . . . . .
C18 C 0.47554(8) 0.6913(4) 0.5599(2) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.35096(8) 0.6343(4) 0.4430(2) 0.0300(7) Uani 1 1 d . . . . .
C11 C 0.30449(8) 0.7280(4) 0.1460(2) 0.0349(8) Uani 1 1 d . . . . .
H11 H 0.3224 0.6691 0.1240 0.042 Uiso 1 1 calc R . . . .
C2 C 0.34746(9) 0.6581(4) 0.5292(2) 0.0354(8) Uani 1 1 d . . . . .
H2 H 0.3647 0.6242 0.5694 0.042 Uiso 1 1 calc R . . . .
C28 C 0.40817(9) 0.8900(4) 0.4146(2) 0.0329(8) Uani 1 1 d . . . . .
H28A H 0.3984 0.8391 0.3619 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.4231 0.9802 0.3999 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.3907 0.9354 0.4480 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.27324(8) 0.8439(4) 0.3557(2) 0.0359(8) Uani 1 1 d . . . . .
H6 H 0.2549 0.9004 0.3771 0.043 Uiso 1 1 calc R . . . .
C31 C 0.38077(9) 0.0061(4) 0.1576(2) 0.0366(8) Uani 1 1 d . . . . .
H31A H 0.3877 -0.0988 0.1855 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.3960 0.0342 0.1138 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.3585 -0.0064 0.1306 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.29726(8) 0.7772(4) 0.4138(2) 0.0338(8) Uani 1 1 d . . . . .
C32 C 0.33574(9) 0.2462(4) 0.4193(2) 0.0358(8) Uani 1 1 d . . . . .
H32A H 0.3482 0.2336 0.4748 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.3220 0.1472 0.4079 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.3217 0.3454 0.4206 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.50709(9) 0.7435(5) 0.6083(2) 0.0420(9) Uani 1 1 d . . . . .
H29A H 0.5055 0.7216 0.6695 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.5108 0.8630 0.5995 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.5255 0.6800 0.5874 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.28084(9) 0.7954(5) 0.0909(3) 0.0400(8) Uani 1 1 d . . . . .
H10 H 0.2825 0.7852 0.0309 0.048 Uiso 1 1 calc R . . . .
C30 C 0.42853(9) 0.5411(4) 0.2736(2) 0.0333(8) Uani 1 1 d . . . . .
H30A H 0.4164 0.6435 0.2580 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.4432 0.5131 0.2285 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.4416 0.5581 0.3278 0.050 Uiso 1 1 calc GR . . . .
C3 C 0.31866(9) 0.7323(5) 0.5594(2) 0.0403(9) Uani 1 1 d . . . . .
H3 H 0.3162 0.7402 0.6193 0.048 Uiso 1 1 calc R . . . .
C27 C 0.42316(9) 0.3019(4) 0.5314(2) 0.0381(8) Uani 1 1 d . . . . .
H27A H 0.4028 0.3028 0.5614 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.4400 0.2378 0.5648 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.4190 0.2504 0.4749 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.29495(9) 0.7909(5) 0.5040(3) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.2761 0.8428 0.5254 0.050 Uiso 1 1 calc R . . . .
C8 C 0.25088(9) 0.8964(4) 0.2071(3) 0.0399(9) Uani 1 1 d . . . . .
H8 H 0.2323 0.9526 0.2270 0.048 Uiso 1 1 calc R . . . .
C9 C 0.25375(9) 0.8806(5) 0.1228(3) 0.0435(9) Uani 1 1 d . . . . .
H9 H 0.2374 0.9273 0.0838 0.052 Uiso 1 1 calc R . . . .
B1 B 0.38285(9) 0.5413(4) 0.4186(2) 0.0259(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C26 C21 1.417(4) . ?
C26 C25 1.384(4) . ?
C26 C32 1.511(4) . ?
C22 C21 1.408(4) . ?
C22 C23 1.390(4) . ?
C22 C30 1.513(4) . ?
C15 C20 1.413(4) . ?
C15 C16 1.410(4) . ?
C15 B1 1.578(5) . ?
C20 C19 1.385(4) . ?
C20 C28 1.509(4) . ?
C21 B1 1.577(4) . ?
C24 C25 1.379(5) . ?
C24 C23 1.385(4) . ?
C24 C31 1.507(4) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C14 C13 1.389(5) . ?
C14 C1 1.440(5) . ?
C14 C5 1.442(4) . ?
C16 C17 1.378(5) . ?
C16 C27 1.506(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C12 C13 1.391(5) . ?
C12 C7 1.436(5) . ?
C12 C11 1.423(5) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(5) . ?
C7 C6 1.385(5) . ?
C7 C8 1.427(5) . ?
C18 C29 1.505(5) . ?
C1 C2 1.379(5) . ?
C1 B1 1.564(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.360(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.395(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C5 C4 1.426(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.415(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.338(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.338(6) . ?
C9 H9 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
C21 C26 C32 122.1(3) . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 C32 117.6(3) . . ?
C21 C22 C30 121.9(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C30 117.5(3) . . ?
C20 C15 B1 119.8(3) . . ?
C16 C15 C20 117.9(3) . . ?
C16 C15 B1 122.2(3) . . ?
C15 C20 C28 121.1(3) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 C28 118.9(3) . . ?
C26 C21 B1 121.4(3) . . ?
C22 C21 C26 117.3(3) . . ?
C22 C21 B1 121.3(3) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C31 121.0(3) . . ?
C23 C24 C31 121.1(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C13 C14 C1 123.3(3) . . ?
C13 C14 C5 117.7(3) . . ?
C1 C14 C5 118.9(3) . . ?
C15 C16 C27 120.4(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 C27 119.4(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C12 C7 119.2(3) . . ?
C13 C12 C11 122.4(3) . . ?
C11 C12 C7 118.4(3) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C20 C19 H19 118.9 . . ?
C20 C19 C18 122.1(3) . . ?
C18 C19 H19 118.9 . . ?
C6 C7 C12 118.6(3) . . ?
C6 C7 C8 123.3(3) . . ?
C8 C7 C12 118.1(3) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 C29 121.3(3) . . ?
C19 C18 C29 121.3(3) . . ?
C14 C1 B1 124.7(3) . . ?
C2 C1 C14 118.8(3) . . ?
C2 C1 B1 116.5(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C6 H6 118.9 . . ?
C7 C6 C5 122.1(3) . . ?
C5 C6 H6 118.9 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C5 C14 119.6(3) . . ?
C6 C5 C4 121.8(3) . . ?
C4 C5 C14 118.6(3) . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C21 B1 C15 121.4(3) . . ?
C1 B1 C15 116.1(3) . . ?
C1 B1 C21 122.4(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.375 0.250 109.9 38.7 ?
2 0.000 -0.375 0.750 109.9 38.7 ?
3 0.500 -0.125 0.250 109.9 38.7 ?
4 0.500 0.125 0.750 109.9 38.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT092_0m
_database_code_depnum_ccdc_archive 'CCDC 1946229'
loop_
_audit_author_name
_audit_author_address
'Lewis Wilkins'
;Texas A and M
United States of America
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H52 B2'
_chemical_formula_sum            'C50 H52 B2'
_chemical_formula_weight         674.53

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.5053(18)
_cell_length_b                   19.059(2)
_cell_length_c                   15.890(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.204(3)
_cell_angle_gamma                90
_cell_volume                     4316.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.312
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71086   15.521   19.054   17.288   89.967  122.318   89.995
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27732
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6307
_reflns_number_gt                4194
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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) and OLEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Structure was solved using direct methods to reveal non-H atoms. Subsequent
non-H atoms were located using a difference map and refined anisotropically.
H atoms were added at calculated positions using a riding model.

A small number of disagreeable outlier reflections were removed from
l.s. refinement using OMIT command, those reflections are listed below:
-3  1   2
2   0   2
2   2   0
1   3   0
1   5   0

Due to severely disordered MeOH solvent molecules, a solvent mask was
applied through the OLEX2 program which revealed two SAVs of 357.9 A^3
each containing 28 e- which correlates with approximately one MeOH 
solvent molecule being located in each SAV.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+7.1622P] 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         6307
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C12 C 0.07378(15) 0.46107(10) 0.23839(13) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.14994(15) 0.49684(10) 0.22515(13) 0.0238(4) Uani 1 1 d . . . . .
C13 C 0.07332(16) 0.38528(10) 0.23897(14) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.21705(17) 0.38188(11) 0.21452(16) 0.0319(5) Uani 1 1 d . . . . .
H15 H 0.2662 0.3562 0.2073 0.038 Uiso 1 1 calc R U . . .
C16 C 0.21650(16) 0.45618(11) 0.21072(15) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.2642 0.4791 0.1976 0.034 Uiso 1 1 calc R U . . .
C14 C 0.14762(17) 0.34777(11) 0.22840(15) 0.0315(5) Uani 1 1 d . . . . .
H14 H 0.1484 0.2980 0.2312 0.038 Uiso 1 1 calc R U . . .
C21 C 0.21928(14) 0.60605(10) 0.16840(14) 0.0219(4) Uani 1 1 d . . . . .
C22 C 0.31265(15) 0.62926(11) 0.20396(15) 0.0268(4) Uani 1 1 d . . . . .
C26 C 0.16899(14) 0.60772(10) 0.07292(13) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.35336(16) 0.65275(12) 0.14547(17) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.4169 0.6678 0.1707 0.039 Uiso 1 1 calc R U . . .
C25 C 0.21160(16) 0.63285(11) 0.01636(15) 0.0279(5) Uani 1 1 d . . . . .
H25 H 0.1763 0.6349 -0.0479 0.033 Uiso 1 1 calc R U . . .
C24 C 0.30424(17) 0.65491(12) 0.05159(17) 0.0333(5) Uani 1 1 d . . . . .
C35 C 0.11750(13) 0.74047(11) 0.35186(14) 0.0235(4) Uani 1 1 d . . . . .
H35 H 0.0972 0.7875 0.3362 0.028 Uiso 1 1 calc R U . . .
C31 C 0.15910(14) 0.62701(10) 0.30722(13) 0.0216(4) Uani 1 1 d . . . . .
C36 C 0.13110(13) 0.69791(10) 0.28661(13) 0.0199(4) Uani 1 1 d . . . . .
C33 C 0.16388(16) 0.64802(12) 0.46055(14) 0.0294(5) Uani 1 1 d . . . . .
H33 H 0.1763 0.6311 0.5204 0.035 Uiso 1 1 calc R U . . .
C34 C 0.13269(14) 0.71613(12) 0.43869(14) 0.0270(5) Uani 1 1 d . . . . .
C32 C 0.17779(16) 0.60334(11) 0.39776(14) 0.0280(5) Uani 1 1 d . . . . .
B1 B 0.17269(16) 0.57791(12) 0.23392(15) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.0000 0.49621(14) 0.2500 0.0220(6) Uani 1 2 d S T P . .
H8 H 0.0000 0.5461 0.2500 0.026 Uiso 1 2 calc R U P . .
C7 C 0.0000 0.35026(15) 0.2500 0.0282(6) Uani 1 2 d S T P . .
H7 H 0.0000 0.3004 0.2500 0.034 Uiso 1 2 calc R U P . .
C1 C 0.11377(14) 0.73105(10) 0.19507(14) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.0734 0.7003 0.1459 0.034 Uiso 1 1 calc R U . . .
H1B H 0.1737 0.7378 0.1891 0.034 Uiso 1 1 calc R U . . .
H1C H 0.0829 0.7765 0.1908 0.034 Uiso 1 1 calc R U . . .
C2AA C 0.11625(17) 0.76273(14) 0.50787(16) 0.0365(5) Uani 1 1 d . . . . .
H2AA H 0.0946 0.8089 0.4806 0.055 Uiso 1 1 calc R U . . .
H2AB H 0.1750 0.7680 0.5619 0.055 Uiso 1 1 calc R U . . .
H2AC H 0.0685 0.7415 0.5259 0.055 Uiso 1 1 calc R U . . .
C6 C 0.06808(16) 0.58364(13) 0.02910(16) 0.0328(5) Uani 1 1 d . . . . .
H6A H 0.0366 0.5932 0.0706 0.049 Uiso 1 1 calc R U . . .
H6B H 0.0662 0.5332 0.0168 0.049 Uiso 1 1 calc R U . . .
H6C H 0.0360 0.6090 -0.0285 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3499(2) 0.68006(16) -0.0113(2) 0.0525(8) Uani 1 1 d . . . . .
H5A H 0.3600 0.6401 -0.0452 0.079 Uiso 1 1 calc R U . . .
H5B H 0.4104 0.7020 0.0251 0.079 Uiso 1 1 calc R U . . .
H5C H 0.3090 0.7144 -0.0546 0.079 Uiso 1 1 calc R U . . .
C4 C 0.37132(17) 0.62688(15) 0.30553(18) 0.0410(6) Uani 1 1 d . . . . .
H4A H 0.3780 0.5781 0.3267 0.062 Uiso 1 1 calc R U . . .
H4B H 0.3406 0.6544 0.3380 0.062 Uiso 1 1 calc R U . . .
H4C H 0.4335 0.6466 0.3179 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2169(2) 0.53136(13) 0.43215(17) 0.0496(8) Uani 1 1 d . . . . .
H3A H 0.2681 0.5207 0.4128 0.074 Uiso 1 1 calc R U . . .
H3B H 0.1672 0.4962 0.4068 0.074 Uiso 1 1 calc R U . . .
H3C H 0.2406 0.5305 0.4992 0.074 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
C12 C8 1.399(2) . ?
C12 C13 1.445(3) . ?
C12 C11 1.449(3) . ?
C11 C16 1.380(3) . ?
C11 B1 1.579(3) . ?
C13 C7 1.388(3) . ?
C13 C14 1.421(3) . ?
C15 C14 1.348(3) . ?
C15 C16 1.417(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C21 C22 1.402(3) . ?
C21 C26 1.407(3) . ?
C21 B1 1.577(3) . ?
C22 C23 1.388(3) . ?
C22 C4 1.509(3) . ?
C26 C25 1.394(3) . ?
C26 C6 1.512(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C25 C24 1.386(3) . ?
C25 H25 0.9500 . ?
C24 C5 1.513(3) . ?
C35 C34 1.385(3) . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C31 C36 1.418(3) . ?
C31 C32 1.424(3) . ?
C31 B1 1.572(3) . ?
C36 C1 1.510(3) . ?
C33 C34 1.381(3) . ?
C33 C32 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C2AA 1.511(3) . ?
C32 C3 1.512(3) . ?
C8 C12 1.399(2) 2 ?
C8 H8 0.9500 . ?
C7 C13 1.388(3) 2 ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C8 C12 C13 118.14(19) . . ?
C8 C12 C11 123.32(18) . . ?
C13 C12 C11 118.54(18) . . ?
C16 C11 C12 117.74(18) . . ?
C16 C11 B1 114.11(18) . . ?
C12 C11 B1 127.90(17) . . ?
C7 C13 C14 121.05(19) . . ?
C7 C13 C12 119.2(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 123.1(2) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C15 C14 C13 120.91(19) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C22 C21 C26 118.23(18) . . ?
C22 C21 B1 120.67(18) . . ?
C26 C21 B1 121.09(17) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 C4 119.0(2) . . ?
C21 C22 C4 120.87(19) . . ?
C25 C26 C21 120.08(19) . . ?
C25 C26 C6 118.36(19) . . ?
C21 C26 C6 121.55(17) . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C23 C24 C25 118.00(19) . . ?
C23 C24 C5 121.3(2) . . ?
C25 C24 C5 120.7(2) . . ?
C34 C35 C36 121.94(19) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C36 C31 C32 117.21(17) . . ?
C36 C31 B1 120.97(17) . . ?
C32 C31 B1 121.78(18) . . ?
C35 C36 C31 120.28(18) . . ?
C35 C36 C1 116.80(18) . . ?
C31 C36 C1 122.92(16) . . ?
C34 C33 C32 122.2(2) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.08(18) . . ?
C33 C34 C2AA 120.8(2) . . ?
C35 C34 C2AA 121.1(2) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 C3 116.69(19) . . ?
C31 C32 C3 123.06(19) . . ?
C31 B1 C21 121.13(17) . . ?
C31 B1 C11 123.88(17) . . ?
C21 B1 C11 114.78(16) . . ?
C12 C8 C12 122.8(2) 2 . ?
C12 C8 H8 118.6 2 . ?
C12 C8 H8 118.6 . . ?
C13 C7 C13 122.5(3) . 2 ?
C13 C7 H7 118.8 . . ?
C13 C7 H7 118.8 2 . ?
C36 C1 H1A 109.5 . . ?
C36 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C36 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C34 C2AA H2AA 109.5 . . ?
C34 C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
C34 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C26 C6 H6A 109.5 . . ?
C26 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C26 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C5 H5A 109.5 . . ?
C24 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C24 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C22 C4 H4A 109.5 . . ?
C22 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C22 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C32 C3 H3A 109.5 . . ?
C32 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C32 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-3



