# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1942996'
loop_
_audit_author_name
_audit_author_address
'Sam Yruegas'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00484 Ang.
RESPONSE: The low bond precision is due to the data collection.
;

_vrf_PLAT380_1                   
;
PROBLEM: Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C6 Check 
RESPONSE: The error is derived from the relative orientation 
of the molecule.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 B N'
_chemical_formula_sum            'C20 H22 B N'
_chemical_formula_weight         287.19

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   39.763(2)
_cell_length_b                   37.788(2)
_cell_length_c                   8.9491(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13446.6(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.149
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_max          0.269
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1.000
_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            70199
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6608
_reflns_number_gt                5549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+4.9819P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6608
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
N1 N 0.34081(6) 0.17998(6) 0.2107(3) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.38424(7) 0.19869(8) 0.3985(4) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.40765(7) 0.19730(7) 0.2852(4) 0.0334(7) Uani 1 1 d . . . . .
C2 C 0.39808(7) 0.18767(8) 0.1352(4) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.36543(7) 0.17988(7) 0.0991(3) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.39442(9) 0.21049(11) 0.5536(4) 0.0521(9) Uani 1 1 d . . . . .
H5A H 0.4135 0.1963 0.5880 0.078 Uiso 1 1 calc R U . . .
H5B H 0.3754 0.2073 0.6223 0.078 Uiso 1 1 calc R U . . .
H5C H 0.4009 0.2355 0.5512 0.078 Uiso 1 1 calc R U . . .
C6 C 0.44431(8) 0.20549(9) 0.3148(5) 0.0488(9) Uani 1 1 d . . . . .
H6A H 0.4473 0.2116 0.4205 0.073 Uiso 1 1 calc R U . . .
H6B H 0.4513 0.2255 0.2526 0.073 Uiso 1 1 calc R U . . .
H6C H 0.4580 0.1847 0.2906 0.073 Uiso 1 1 calc R U . . .
C7 C 0.42473(9) 0.18720(11) 0.0144(5) 0.0528(9) Uani 1 1 d . . . . .
H7A H 0.4153 0.1768 -0.0769 0.079 Uiso 1 1 calc R U . . .
H7B H 0.4439 0.1730 0.0479 0.079 Uiso 1 1 calc R U . . .
H7C H 0.4321 0.2115 -0.0062 0.079 Uiso 1 1 calc R U . . .
C8 C 0.35459(9) 0.17178(10) -0.0582(4) 0.0462(8) Uani 1 1 d . . . . .
H8A H 0.3658 0.1881 -0.1273 0.069 Uiso 1 1 calc R U . . .
H8B H 0.3302 0.1746 -0.0665 0.069 Uiso 1 1 calc R U . . .
H8C H 0.3607 0.1474 -0.0831 0.069 Uiso 1 1 calc R U . . .
C9 C 0.31998(7) 0.18452(8) 0.4870(3) 0.0322(6) Uani 1 1 d . . . . .
C10 C 0.30745(7) 0.15165(8) 0.5277(4) 0.0392(7) Uani 1 1 d . . . . .
H10 H 0.3156 0.1311 0.4784 0.047 Uiso 1 1 calc R U . . .
C11 C 0.28324(8) 0.14794(10) 0.6388(4) 0.0497(9) Uani 1 1 d . . . . .
H11 H 0.2752 0.1251 0.6647 0.060 Uiso 1 1 calc R U . . .
C12 C 0.27107(8) 0.17713(12) 0.7107(4) 0.0501(9) Uani 1 1 d . . . . .
H12 H 0.2543 0.1746 0.7854 0.060 Uiso 1 1 calc R U . . .
C13 C 0.28297(9) 0.20964(11) 0.6757(4) 0.0532(9) Uani 1 1 d . . . . .
H13 H 0.2745 0.2299 0.7258 0.064 Uiso 1 1 calc R U . . .
C14 C 0.30752(9) 0.21342(9) 0.5666(4) 0.0493(9) Uani 1 1 d . . . . .
H14 H 0.3161 0.2364 0.5455 0.059 Uiso 1 1 calc R U . . .
C15 C 0.30605(7) 0.17316(8) 0.1681(3) 0.0312(6) Uani 1 1 d . . . . .
C16 C 0.28489(8) 0.20166(9) 0.1434(4) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.2932 0.2251 0.1532 0.053 Uiso 1 1 calc R U . . .
C17 C 0.25189(9) 0.19591(11) 0.1048(4) 0.0541(10) Uani 1 1 d . . . . .
H17 H 0.2374 0.2155 0.0873 0.065 Uiso 1 1 calc R U . . .
C18 C 0.23959(8) 0.16208(12) 0.0913(4) 0.0542(10) Uani 1 1 d . . . . .
H18 H 0.2167 0.1582 0.0662 0.065 Uiso 1 1 calc R U . . .
C19 C 0.26086(9) 0.13397(11) 0.1146(5) 0.0577(10) Uani 1 1 d . . . . .
H19 H 0.2525 0.1105 0.1043 0.069 Uiso 1 1 calc R U . . .
C20 C 0.29438(8) 0.13923(9) 0.1529(4) 0.0440(8) Uani 1 1 d . . . . .
H20 H 0.3089 0.1196 0.1684 0.053 Uiso 1 1 calc R U . . .
B1 B 0.34832(8) 0.18814(8) 0.3647(4) 0.0294(7) Uani 1 1 d . . . . .
N2 N 0.35351(6) 0.06409(6) 0.5706(3) 0.0290(5) Uani 1 1 d . . . . .
C21 C 0.30813(7) 0.04890(7) 0.3874(3) 0.0291(6) Uani 1 1 d . . . . .
C22 C 0.28581(7) 0.04919(7) 0.5044(3) 0.0309(6) Uani 1 1 d . . . . .
C23 C 0.29709(7) 0.05465(8) 0.6548(3) 0.0323(6) Uani 1 1 d . . . . .
C24 C 0.33003(7) 0.06207(8) 0.6867(3) 0.0317(6) Uani 1 1 d . . . . .
C25 C 0.29638(8) 0.04073(9) 0.2293(3) 0.0402(7) Uani 1 1 d . . . . .
H25A H 0.3157 0.0413 0.1612 0.060 Uiso 1 1 calc R U . . .
H25B H 0.2798 0.0584 0.1981 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2861 0.0172 0.2269 0.060 Uiso 1 1 calc R U . . .
C26 C 0.24851(8) 0.04373(10) 0.4795(4) 0.0451(8) Uani 1 1 d . . . . .
H26A H 0.2431 0.0479 0.3741 0.068 Uiso 1 1 calc R U . . .
H26B H 0.2358 0.0604 0.5419 0.068 Uiso 1 1 calc R U . . .
H26C H 0.2424 0.0194 0.5065 0.068 Uiso 1 1 calc R U . . .
C27 C 0.27222(8) 0.05143(10) 0.7831(4) 0.0455(8) Uani 1 1 d . . . . .
H27A H 0.2603 0.0739 0.7959 0.068 Uiso 1 1 calc R U . . .
H27B H 0.2844 0.0456 0.8753 0.068 Uiso 1 1 calc R U . . .
H27C H 0.2560 0.0327 0.7609 0.068 Uiso 1 1 calc R U . . .
C28 C 0.34216(9) 0.06835(11) 0.8438(4) 0.0465(8) Uani 1 1 d . . . . .
H28A H 0.3441 0.0457 0.8961 0.070 Uiso 1 1 calc R U . . .
H28B H 0.3261 0.0835 0.8966 0.070 Uiso 1 1 calc R U . . .
H28C H 0.3642 0.0799 0.8411 0.070 Uiso 1 1 calc R U . . .
C29 C 0.37293(7) 0.05720(7) 0.2939(3) 0.0283(6) Uani 1 1 d . . . . .
C30 C 0.38534(7) 0.08828(8) 0.2300(4) 0.0342(6) Uani 1 1 d . . . . .
H30 H 0.3772 0.1105 0.2641 0.041 Uiso 1 1 calc R U . . .
C31 C 0.40929(8) 0.08722(10) 0.1175(4) 0.0433(8) Uani 1 1 d . . . . .
H31 H 0.4170 0.1087 0.0738 0.052 Uiso 1 1 calc R U . . .
C32 C 0.42201(8) 0.05548(11) 0.0684(4) 0.0481(9) Uani 1 1 d . . . . .
H32 H 0.4388 0.0549 -0.0071 0.058 Uiso 1 1 calc R U . . .
C33 C 0.41023(9) 0.02458(10) 0.1295(4) 0.0552(10) Uani 1 1 d . . . . .
H33 H 0.4188 0.0025 0.0958 0.066 Uiso 1 1 calc R U . . .
C34 C 0.38587(9) 0.02538(9) 0.2404(4) 0.0472(8) Uani 1 1 d . . . . .
H34 H 0.3778 0.0037 0.2807 0.057 Uiso 1 1 calc R U . . .
C35 C 0.38804(7) 0.07331(8) 0.6068(3) 0.0337(7) Uani 1 1 d . . . . .
C36 C 0.39685(8) 0.10853(10) 0.6220(4) 0.0472(8) Uani 1 1 d . . . . .
H36 H 0.3805 0.1266 0.6089 0.057 Uiso 1 1 calc R U . . .
C37 C 0.42995(10) 0.11698(12) 0.6566(5) 0.0636(11) Uani 1 1 d . . . . .
H37 H 0.4363 0.1411 0.6683 0.076 Uiso 1 1 calc R U . . .
C38 C 0.45368(9) 0.09075(14) 0.6741(4) 0.0632(12) Uani 1 1 d . . . . .
H38 H 0.4762 0.0968 0.6986 0.076 Uiso 1 1 calc R U . . .
C39 C 0.44479(9) 0.05590(13) 0.6561(5) 0.0597(11) Uani 1 1 d . . . . .
H39 H 0.4613 0.0379 0.6664 0.072 Uiso 1 1 calc R U . . .
C40 C 0.41181(8) 0.04704(10) 0.6231(4) 0.0467(9) Uani 1 1 d . . . . .
H40 H 0.4056 0.0229 0.6117 0.056 Uiso 1 1 calc R U . . .
B2 B 0.34463(8) 0.05678(8) 0.4173(3) 0.0256(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
N1 C1 1.398(4) . ?
N1 B1 1.443(4) . ?
N1 C15 1.457(4) . ?
C4 C3 1.377(4) . ?
C4 B1 1.513(4) . ?
C4 C5 1.514(5) . ?
C3 C2 1.442(5) . ?
C3 C6 1.514(4) . ?
C2 C1 1.370(4) . ?
C2 C7 1.514(4) . ?
C1 C8 1.503(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(4) . ?
C9 C14 1.395(4) . ?
C9 B1 1.577(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.353(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.371(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N2 C24 1.399(4) . ?
N2 B2 1.443(4) . ?
N2 C35 1.453(4) . ?
C21 C22 1.373(4) . ?
C21 B2 1.506(4) . ?
C21 C25 1.521(4) . ?
C22 C23 1.433(4) . ?
C22 C26 1.514(4) . ?
C23 C24 1.370(4) . ?
C23 C27 1.521(4) . ?
C24 C28 1.505(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.393(4) . ?
C29 C30 1.397(4) . ?
C29 B2 1.577(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.378(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C40 H40 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
C1 N1 B1 122.5(2) . . ?
C1 N1 C15 118.4(2) . . ?
B1 N1 C15 119.0(2) . . ?
C3 C4 B1 118.7(3) . . ?
C3 C4 C5 120.4(3) . . ?
B1 C4 C5 120.9(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 C6 120.9(3) . . ?
C2 C3 C6 118.0(3) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 C7 119.5(3) . . ?
C3 C2 C7 118.9(3) . . ?
C2 C1 N1 119.6(3) . . ?
C2 C1 C8 122.4(3) . . ?
N1 C1 C8 117.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 116.1(3) . . ?
C10 C9 B1 121.1(3) . . ?
C14 C9 B1 122.7(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C20 C15 C16 120.4(3) . . ?
C20 C15 N1 120.8(3) . . ?
C16 C15 N1 118.7(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 118.8(3) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N1 B1 C4 116.3(3) . . ?
N1 B1 C9 119.8(3) . . ?
C4 B1 C9 124.0(3) . . ?
C24 N2 B2 122.2(2) . . ?
C24 N2 C35 118.6(2) . . ?
B2 N2 C35 119.3(2) . . ?
C22 C21 B2 119.1(3) . . ?
C22 C21 C25 120.8(3) . . ?
B2 C21 C25 120.1(3) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 C26 121.3(3) . . ?
C23 C22 C26 117.7(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 C27 118.7(3) . . ?
C22 C23 C27 119.6(3) . . ?
C23 C24 N2 119.6(3) . . ?
C23 C24 C28 122.2(3) . . ?
N2 C24 C28 118.1(3) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 117.0(3) . . ?
C34 C29 B2 119.7(3) . . ?
C30 C29 B2 123.2(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C36 120.6(3) . . ?
C40 C35 N2 119.9(3) . . ?
C36 C35 N2 119.5(3) . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 119.8(4) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N2 B2 C21 116.3(3) . . ?
N2 B2 C29 119.3(3) . . ?
C21 B2 C29 124.4(3) . . ?

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
B1 C4 C3 C2 3.0(4) . . . . ?
C5 C4 C3 C2 -177.1(3) . . . . ?
B1 C4 C3 C6 -176.4(3) . . . . ?
C5 C4 C3 C6 3.5(5) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C6 C3 C2 C1 -180.0(3) . . . . ?
C4 C3 C2 C7 178.9(3) . . . . ?
C6 C3 C2 C7 -1.7(4) . . . . ?
C3 C2 C1 N1 -2.3(4) . . . . ?
C7 C2 C1 N1 179.4(3) . . . . ?
C3 C2 C1 C8 176.5(3) . . . . ?
C7 C2 C1 C8 -1.8(5) . . . . ?
B1 N1 C1 C2 0.2(4) . . . . ?
C15 N1 C1 C2 177.3(3) . . . . ?
B1 N1 C1 C8 -178.7(3) . . . . ?
C15 N1 C1 C8 -1.5(4) . . . . ?
C14 C9 C10 C11 1.6(5) . . . . ?
B1 C9 C10 C11 177.9(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C9 1.9(6) . . . . ?
C10 C9 C14 C13 -2.7(5) . . . . ?
B1 C9 C14 C13 -178.9(3) . . . . ?
C1 N1 C15 C20 83.9(4) . . . . ?
B1 N1 C15 C20 -98.9(3) . . . . ?
C1 N1 C15 C16 -96.3(3) . . . . ?
B1 N1 C15 C16 80.9(3) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
N1 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C16 C15 C20 C19 -0.9(5) . . . . ?
N1 C15 C20 C19 178.9(3) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C1 N1 B1 C4 3.3(4) . . . . ?
C15 N1 B1 C4 -173.8(2) . . . . ?
C1 N1 B1 C9 -174.7(2) . . . . ?
C15 N1 B1 C9 8.2(4) . . . . ?
C3 C4 B1 N1 -4.8(4) . . . . ?
C5 C4 B1 N1 175.3(3) . . . . ?
C3 C4 B1 C9 173.1(3) . . . . ?
C5 C4 B1 C9 -6.8(5) . . . . ?
C10 C9 B1 N1 68.6(4) . . . . ?
C14 C9 B1 N1 -115.4(3) . . . . ?
C10 C9 B1 C4 -109.2(3) . . . . ?
C14 C9 B1 C4 66.8(4) . . . . ?
B2 C21 C22 C23 -4.0(4) . . . . ?
C25 C21 C22 C23 176.0(3) . . . . ?
B2 C21 C22 C26 176.1(3) . . . . ?
C25 C21 C22 C26 -3.9(4) . . . . ?
C21 C22 C23 C24 4.4(4) . . . . ?
C26 C22 C23 C24 -175.7(3) . . . . ?
C21 C22 C23 C27 -174.4(3) . . . . ?
C26 C22 C23 C27 5.6(4) . . . . ?
C22 C23 C24 N2 -0.6(4) . . . . ?
C27 C23 C24 N2 178.1(3) . . . . ?
C22 C23 C24 C28 179.2(3) . . . . ?
C27 C23 C24 C28 -2.1(4) . . . . ?
B2 N2 C24 C23 -3.3(4) . . . . ?
C35 N2 C24 C23 177.7(3) . . . . ?
B2 N2 C24 C28 176.9(3) . . . . ?
C35 N2 C24 C28 -2.1(4) . . . . ?
C34 C29 C30 C31 0.5(4) . . . . ?
B2 C29 C30 C31 -177.4(3) . . . . ?
C29 C30 C31 C32 -1.6(5) . . . . ?
C30 C31 C32 C33 1.5(5) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C29 -0.7(6) . . . . ?
C30 C29 C34 C33 0.6(5) . . . . ?
B2 C29 C34 C33 178.5(3) . . . . ?
C24 N2 C35 C40 97.6(3) . . . . ?
B2 N2 C35 C40 -81.4(4) . . . . ?
C24 N2 C35 C36 -83.5(3) . . . . ?
B2 N2 C35 C36 97.5(3) . . . . ?
C40 C35 C36 C37 -1.1(5) . . . . ?
N2 C35 C36 C37 180.0(3) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C38 C39 C40 -1.2(6) . . . . ?
C36 C35 C40 C39 0.5(5) . . . . ?
N2 C35 C40 C39 179.4(3) . . . . ?
C38 C39 C40 C35 0.7(6) . . . . ?
C24 N2 B2 C21 3.5(4) . . . . ?
C35 N2 B2 C21 -177.5(2) . . . . ?
C24 N2 B2 C29 -176.1(2) . . . . ?
C35 N2 B2 C29 2.9(4) . . . . ?
C22 C21 B2 N2 0.2(4) . . . . ?
C25 C21 B2 N2 -179.8(3) . . . . ?
C22 C21 B2 C29 179.8(2) . . . . ?
C25 C21 B2 C29 -0.2(4) . . . . ?
C34 C29 B2 N2 102.1(3) . . . . ?
C30 C29 B2 N2 -80.1(4) . . . . ?
C34 C29 B2 C21 -77.4(4) . . . . ?
C30 C29 B2 C21 100.4(3) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2CrCO3
_database_code_depnum_ccdc_archive 'CCDC 1942997'
loop_
_audit_author_name
_audit_author_address
'Sam Yruegas'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_vrf_PLAT230_ALERT_2_G_2CrCO3    
;
PROBLEM: Hirshfeld Test Diff for    O1       --C15      .        5.9 s.u.  
RESPONSE: The carbonyl is bound to the chromium causing the
 large difference in the model.
;
_vrf_PLAT232_ALERT_2_G_2CrCO3    
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cr1      --C15      .        8.8 s.u.  
RESPONSE: See response above.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H17 B Cr O3 S'
_chemical_formula_sum            'C17 H17 B Cr O3 S'
_chemical_formula_weight         364.17

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6050(5)
_cell_length_b                   9.0305(5)
_cell_length_c                   15.7985(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.1274(16)
_cell_angle_gamma                90
_cell_volume                     1618.72(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6815
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.12

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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            15315
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2866
_reflns_number_gt                2433
_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)+(0.0301P)²+1.8332P] 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         2866
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cr1 Cr 0.29296(3) 0.23633(4) 0.56192(2) 0.01428(12) Uani 1 1 d . . . . .
S1 S 0.40320(5) 0.42952(7) 0.65191(4) 0.02112(16) Uani 1 1 d . . . . .
C16 C 0.2362(2) 0.0952(3) 0.48072(15) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.3422(2) 0.0801(3) 0.63715(14) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.1494(2) 0.2378(3) 0.59669(15) 0.0211(5) Uani 1 1 d . . . . .
B1 B 0.2730(2) 0.4979(3) 0.57599(17) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.2531(2) 0.4472(2) 0.48263(14) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.3352(2) 0.3613(3) 0.44896(16) 0.0214(5) Uani 1 1 d . . . . .
C4 C 0.4748(2) 0.3127(3) 0.59042(16) 0.0223(5) Uani 1 1 d . . . . .
C3 C 0.4415(2) 0.2994(3) 0.50049(16) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.19623(19) 0.6063(2) 0.61877(14) 0.0171(5) Uani 1 1 d . . . . .
C8 C 0.3101(3) 0.3292(3) 0.35278(16) 0.0337(7) Uani 1 1 d . . . . .
H8A H 0.2911 0.2240 0.3430 0.050 Uiso 1 1 calc R U . . .
H8B H 0.3798 0.3535 0.3295 0.050 Uiso 1 1 calc R U . . .
H8C H 0.2432 0.3893 0.3235 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5194(2) 0.2046(3) 0.45611(18) 0.0320(6) Uani 1 1 d . . . . .
H7A H 0.5802 0.1566 0.4999 0.048 Uiso 1 1 calc R U . . .
H7B H 0.5569 0.2672 0.4190 0.048 Uiso 1 1 calc R U . . .
H7C H 0.4712 0.1288 0.4208 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5847(2) 0.2441(3) 0.64481(19) 0.0322(6) Uani 1 1 d . . . . .
H6A H 0.5898 0.1400 0.6284 0.048 Uiso 1 1 calc R U . . .
H6B H 0.5811 0.2502 0.7061 0.048 Uiso 1 1 calc R U . . .
H6C H 0.6542 0.2976 0.6351 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1757(2) 0.5836(3) 0.70200(15) 0.0211(5) Uani 1 1 d . . . . .
H14 H 0.2061 0.4973 0.7331 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1499(2) 0.7353(3) 0.57587(16) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.1625 0.7546 0.5194 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0669(2) 0.8097(3) 0.69633(17) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.0230 0.8783 0.7225 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0858(2) 0.8356(3) 0.61380(17) 0.0264(6) Uani 1 1 d . . . . .
H11 H 0.0549 0.9223 0.5832 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1121(2) 0.6840(3) 0.73990(16) 0.0251(6) Uani 1 1 d . . . . .
H13 H 0.0996 0.6659 0.7965 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1379(2) 0.4887(3) 0.42310(15) 0.0233(6) Uani 1 1 d . . . . .
H9A H 0.1511 0.5707 0.3856 0.035 Uiso 1 1 calc R U . . .
H9B H 0.0811 0.5192 0.4577 0.035 Uiso 1 1 calc R U . . .
H9C H 0.1068 0.4031 0.3874 0.035 Uiso 1 1 calc R U . . .
O1 O 0.37126(16) -0.0192(2) 0.68169(11) 0.0283(4) Uani 1 1 d . . . . .
O3 O 0.06127(16) 0.2358(2) 0.61846(13) 0.0347(5) Uani 1 1 d . . . . .
O2 O 0.20327(16) 0.0046(2) 0.42944(11) 0.0304(4) 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
Cr1 C16 1.830(2) . ?
Cr1 C15 1.856(3) . ?
Cr1 C17 1.861(3) . ?
Cr1 C4 2.175(2) . ?
Cr1 C3 2.222(2) . ?
Cr1 C2 2.251(2) . ?
Cr1 C1 2.273(2) . ?
Cr1 B1 2.389(3) . ?
Cr1 S1 2.4366(7) . ?
S1 C4 1.757(2) . ?
S1 B1 1.828(3) . ?
C16 O2 1.159(3) . ?
C15 O1 1.146(3) . ?
C17 O3 1.145(3) . ?
B1 C1 1.515(3) . ?
B1 C5 1.569(3) . ?
C1 C2 1.416(3) . ?
C1 C9 1.511(3) . ?
C2 C3 1.440(4) . ?
C2 C8 1.514(3) . ?
C4 C3 1.397(3) . ?
C4 C6 1.512(3) . ?
C3 C7 1.519(3) . ?
C5 C10 1.397(3) . ?
C5 C14 1.400(3) . ?
C14 C13 1.382(3) . ?
C10 C11 1.385(3) . ?
C12 C13 1.373(4) . ?
C12 C11 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Cr1 C15 86.37(10) . . ?
C16 Cr1 C17 89.94(10) . . ?
C15 Cr1 C17 89.44(10) . . ?
C16 Cr1 C4 123.81(10) . . ?
C15 Cr1 C4 87.34(10) . . ?
C17 Cr1 C4 145.75(10) . . ?
C16 Cr1 C3 94.03(9) . . ?
C15 Cr1 C3 108.19(10) . . ?
C17 Cr1 C3 162.12(10) . . ?
C4 Cr1 C3 37.02(9) . . ?
C16 Cr1 C2 84.24(9) . . ?
C15 Cr1 C2 143.14(9) . . ?
C17 Cr1 C2 126.03(10) . . ?
C4 Cr1 C2 69.01(9) . . ?
C3 Cr1 C2 37.56(9) . . ?
C16 Cr1 C1 101.27(9) . . ?
C15 Cr1 C1 171.70(9) . . ?
C17 Cr1 C1 93.77(9) . . ?
C4 Cr1 C1 85.70(9) . . ?
C3 Cr1 C1 68.36(8) . . ?
C2 Cr1 C1 36.48(8) . . ?
C16 Cr1 B1 136.58(10) . . ?
C15 Cr1 B1 135.64(9) . . ?
C17 Cr1 B1 81.68(9) . . ?
C4 Cr1 B1 77.07(9) . . ?
C3 Cr1 B1 83.47(9) . . ?
C2 Cr1 B1 67.63(9) . . ?
C1 Cr1 B1 37.83(8) . . ?
C16 Cr1 S1 167.21(7) . . ?
C15 Cr1 S1 96.74(7) . . ?
C17 Cr1 S1 102.46(8) . . ?
C4 Cr1 S1 44.34(6) . . ?
C3 Cr1 S1 73.20(7) . . ?
C2 Cr1 S1 85.90(6) . . ?
C1 Cr1 S1 75.10(6) . . ?
B1 Cr1 S1 44.51(6) . . ?
C4 S1 B1 105.19(12) . . ?
C4 S1 Cr1 59.92(8) . . ?
B1 S1 Cr1 66.35(8) . . ?
O2 C16 Cr1 178.2(2) . . ?
O1 C15 Cr1 178.0(2) . . ?
O3 C17 Cr1 178.7(2) . . ?
C1 B1 C5 128.6(2) . . ?
C1 B1 S1 118.20(18) . . ?
C5 B1 S1 113.21(17) . . ?
C1 B1 Cr1 66.94(13) . . ?
C5 B1 Cr1 137.07(17) . . ?
S1 B1 Cr1 69.14(9) . . ?
C2 C1 C9 118.6(2) . . ?
C2 C1 B1 123.7(2) . . ?
C9 C1 B1 117.7(2) . . ?
C2 C1 Cr1 70.91(13) . . ?
C9 C1 Cr1 126.99(15) . . ?
B1 C1 Cr1 75.22(13) . . ?
C1 C2 C3 124.3(2) . . ?
C1 C2 C8 118.6(2) . . ?
C3 C2 C8 117.0(2) . . ?
C1 C2 Cr1 72.61(13) . . ?
C3 C2 Cr1 70.15(13) . . ?
C8 C2 Cr1 132.19(18) . . ?
C3 C4 C6 124.3(2) . . ?
C3 C4 S1 123.46(19) . . ?
C6 C4 S1 111.84(18) . . ?
C3 C4 Cr1 73.32(14) . . ?
C6 C4 Cr1 130.78(18) . . ?
S1 C4 Cr1 75.74(9) . . ?
C4 C3 C2 124.3(2) . . ?
C4 C3 C7 116.9(2) . . ?
C2 C3 C7 118.7(2) . . ?
C4 C3 Cr1 69.66(13) . . ?
C2 C3 Cr1 72.29(13) . . ?
C7 C3 Cr1 130.39(17) . . ?
C10 C5 C14 117.0(2) . . ?
C10 C5 B1 120.4(2) . . ?
C14 C5 B1 122.5(2) . . ?
C13 C14 C5 121.5(2) . . ?
C11 C10 C5 121.5(2) . . ?
C13 C12 C11 119.4(2) . . ?
C10 C11 C12 120.1(2) . . ?
C12 C13 C14 120.5(2) . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.061

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1942999'
loop_
_audit_author_name
_audit_author_address
'Sam Yruegas'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_vrf_PLAT029_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: This was due to the collection of the data which was the best
collected with our disposable resources and should serve to validate and 
discuss the compound.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H27 B O'
_chemical_formula_sum            'C28 H27 B O'
_chemical_formula_weight         390.30

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

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

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

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

_cell_length_a                   8.7781(9)
_cell_length_b                   10.9283(11)
_cell_length_c                   12.3004(12)
_cell_angle_alpha                70.809(4)
_cell_angle_beta                 87.538(5)
_cell_angle_gamma                79.597(5)
_cell_volume                     1095.91(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3496
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.47

_exptl_crystal_description       blocklike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.316
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  1.000
_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            8077
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             3635
_reflns_number_gt                2856
_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)+(0.0521P)²+0.4308P] 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         3635
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06096(14) 0.66793(11) 0.17300(10) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.3145(2) 0.65436(17) 0.24788(15) 0.0232(4) Uani 1 1 d . . . . .
B1 B 0.0266(2) 0.5444(2) 0.22140(19) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.2336(2) 0.45061(17) 0.38114(16) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.0889(2) 0.45590(17) 0.34388(16) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.3491(2) 0.52594(17) 0.31050(16) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.1514(2) 0.72372(16) 0.22742(15) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.0881(2) 0.83807(16) 0.24330(15) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.2915(3) 0.36262(19) 0.50041(17) 0.0346(5) Uani 1 1 d . . . . .
H7A H 0.2073 0.3631 0.5553 0.052 Uiso 1 1 calc R U . . .
H7B H 0.3776 0.3952 0.5234 0.052 Uiso 1 1 calc R U . . .
H7C H 0.3272 0.2726 0.4997 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5124(2) 0.44988(19) 0.31629(19) 0.0349(5) Uani 1 1 d . . . . .
H8A H 0.5680 0.4920 0.2472 0.052 Uiso 1 1 calc R U . . .
H8B H 0.5088 0.3593 0.3206 0.052 Uiso 1 1 calc R U . . .
H8C H 0.5663 0.4490 0.3848 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4357(2) 0.73455(18) 0.18659(18) 0.0311(5) Uani 1 1 d . . . . .
H9A H 0.5375 0.6920 0.2226 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4096 0.8233 0.1921 0.047 Uiso 1 1 calc R U . . .
H9C H 0.4382 0.7401 0.1054 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0179(2) 0.37161(19) 0.42282(17) 0.0324(5) Uani 1 1 d . . . . .
H6A H 0.0233 0.2784 0.4353 0.049 Uiso 1 1 calc R U . . .
H6B H -0.1214 0.3945 0.3872 0.049 Uiso 1 1 calc R U . . .
H6C H -0.0244 0.3876 0.4969 0.049 Uiso 1 1 calc R U . . .
C29 C -0.0877(2) 0.50695(18) 0.14752(16) 0.0265(4) Uani 1 1 d . . . . .
C11 C -0.1018(2) 0.37644(19) 0.16399(18) 0.0319(5) Uani 1 1 d . . . . .
H11 H -0.0418 0.3075 0.2231 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1792(2) 0.60455(19) 0.05983(17) 0.0313(5) Uani 1 1 d . . . . .
H15 H -0.1718 0.6942 0.0454 0.038 Uiso 1 1 calc R U . . .
C14 C -0.2805(2) 0.5738(2) -0.00645(18) 0.0367(5) Uani 1 1 d . . . . .
H14 H -0.3432 0.6420 -0.0643 0.044 Uiso 1 1 calc R U . . .
C12 C -0.2007(3) 0.3454(2) 0.09646(19) 0.0379(5) Uani 1 1 d . . . . .
H12 H -0.2068 0.2559 0.1086 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2904(2) 0.4443(2) 0.01151(18) 0.0378(5) Uani 1 1 d . . . . .
H13 H -0.3590 0.4231 -0.0346 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1333(2) 0.92218(17) 0.09849(16) 0.0268(4) Uani 1 1 d . . . . .
H17 H -0.0686 0.8927 0.0449 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0746(2) 0.90340(16) 0.20744(15) 0.0224(4) Uani 1 1 d . . . . .
C21 C -0.1724(2) 0.94951(18) 0.28356(17) 0.0283(4) Uani 1 1 d . . . . .
H21 H -0.1343 0.9397 0.3576 0.034 Uiso 1 1 calc R U . . .
C18 C -0.2852(2) 0.98345(18) 0.06754(18) 0.0336(5) Uani 1 1 d . . . . .
H18 H -0.3236 0.9957 -0.0070 0.040 Uiso 1 1 calc R U . . .
C19 C -0.3806(2) 1.02671(19) 0.14427(19) 0.0357(5) Uani 1 1 d . . . . .
H19 H -0.4846 1.0683 0.1228 0.043 Uiso 1 1 calc R U . . .
C20 C -0.3246(2) 1.00948(19) 0.25228(19) 0.0349(5) Uani 1 1 d . . . . .
H20 H -0.3905 1.0388 0.3055 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1738(2) 0.90506(17) 0.30247(15) 0.0221(4) Uani 1 1 d . . . . .
C27 C 0.2524(2) 0.83673(17) 0.40678(16) 0.0257(4) Uani 1 1 d . . . . .
H27 H 0.2587 0.7441 0.4387 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1695(2) 1.04063(17) 0.25701(16) 0.0273(4) Uani 1 1 d . . . . .
H23 H 0.1168 1.0890 0.1858 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2408(2) 1.10586(18) 0.31377(18) 0.0303(5) Uani 1 1 d . . . . .
H24 H 0.2386 1.1979 0.2808 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3212(2) 0.90251(19) 0.46425(17) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.3731 0.8547 0.5359 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3154(2) 1.03666(19) 0.41888(18) 0.0316(5) Uani 1 1 d . . . . .
H25 H 0.3621 1.0813 0.4593 0.038 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 1.368(2) . ?
O1 C1 1.393(2) . ?
C5 C4 1.346(3) . ?
C5 C1 1.484(3) . ?
C5 C9 1.517(3) . ?
B1 C2 1.558(3) . ?
B1 C29 1.571(3) . ?
C3 C2 1.354(3) . ?
C3 C4 1.489(3) . ?
C3 C7 1.515(3) . ?
C2 C6 1.522(3) . ?
C4 C8 1.514(3) . ?
C1 C10 1.345(2) . ?
C10 C16 1.491(3) . ?
C10 C22 1.493(2) . ?
C29 C15 1.398(3) . ?
C29 C11 1.401(2) . ?
C11 C12 1.383(3) . ?
C15 C14 1.386(3) . ?
C14 C13 1.377(3) . ?
C12 C13 1.379(3) . ?
C17 C18 1.387(3) . ?
C17 C16 1.394(2) . ?
C16 C21 1.398(3) . ?
C21 C20 1.387(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.378(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.395(2) . ?
C27 C26 1.382(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.387(3) . ?
C26 C25 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C1 123.71(15) . . ?
C4 C5 C1 121.07(16) . . ?
C4 C5 C9 123.10(17) . . ?
C1 C5 C9 115.67(15) . . ?
O1 B1 C2 120.85(16) . . ?
O1 B1 C29 114.46(17) . . ?
C2 B1 C29 124.54(16) . . ?
C2 C3 C4 124.21(17) . . ?
C2 C3 C7 121.30(17) . . ?
C4 C3 C7 114.47(17) . . ?
C3 C2 C6 119.58(17) . . ?
C3 C2 B1 122.50(17) . . ?
C6 C2 B1 117.92(17) . . ?
C5 C4 C3 123.21(17) . . ?
C5 C4 C8 121.12(17) . . ?
C3 C4 C8 115.63(16) . . ?
C10 C1 O1 117.80(16) . . ?
C10 C1 C5 128.21(16) . . ?
O1 C1 C5 113.56(14) . . ?
C1 C10 C16 122.24(16) . . ?
C1 C10 C22 122.21(16) . . ?
C16 C10 C22 115.51(15) . . ?
C15 C29 C11 116.76(17) . . ?
C15 C29 B1 120.65(16) . . ?
C11 C29 B1 122.59(17) . . ?
C12 C11 C29 121.71(19) . . ?
C14 C15 C29 121.61(18) . . ?
C13 C14 C15 120.0(2) . . ?
C13 C12 C11 119.95(18) . . ?
C14 C13 C12 119.91(18) . . ?
C18 C17 C16 120.71(18) . . ?
C17 C16 C21 118.07(17) . . ?
C17 C16 C10 122.02(17) . . ?
C21 C16 C10 119.90(16) . . ?
C20 C21 C16 120.81(18) . . ?
C19 C18 C17 120.40(19) . . ?
C18 C19 C20 119.81(19) . . ?
C19 C20 C21 120.19(19) . . ?
C27 C22 C23 118.15(16) . . ?
C27 C22 C10 121.59(15) . . ?
C23 C22 C10 120.17(16) . . ?
C26 C27 C22 120.58(17) . . ?
C24 C23 C22 121.13(18) . . ?
C23 C24 C25 119.90(17) . . ?
C25 C26 C27 120.78(18) . . ?
C26 C25 C24 119.44(17) . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1942998'
loop_
_audit_author_name
_audit_author_address
'Sam Yruegas'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_vrf_PLAT089_3                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 7.08 Note
RESPONSE: IUCr dictates that the data/parameter ratio should be 
higher than 7 and as such this structure meets said criteria.
;
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00559 Ang.
RESPONSE: This error is a result of the data 
obtained for the structure.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 B O'
_chemical_formula_sum            'C27 H27 B O'
_chemical_formula_weight         378.29

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   13.4410(8)
_cell_length_b                   13.1854(8)
_cell_length_c                   24.0772(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.762(2)
_cell_angle_gamma                90
_cell_volume                     4252.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.61

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.105
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_max          0.213
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  1.000
_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            38440
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7460
_reflns_number_gt                6380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.977

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.6409P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7460
_refine_ls_number_parameters     532
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.58818(15) 0.21381(16) 0.16560(10) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.6964(3) 0.2083(3) 0.16850(15) 0.0184(8) Uani 1 1 d . . . . .
C2 C 0.7333(2) 0.1989(3) 0.23064(15) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.7176(2) 0.2748(3) 0.26638(15) 0.0206(8) Uani 1 1 d . . . . .
C4 C 0.6745(3) 0.3753(3) 0.24997(15) 0.0213(8) Uani 1 1 d . . . . .
C5 C 0.5914(3) 0.3858(3) 0.21513(15) 0.0204(8) Uani 1 1 d . . . . .
C6 C 0.7818(3) 0.1017(3) 0.25041(17) 0.0296(9) Uani 1 1 d . . . . .
H6A H 0.8240 0.1141 0.2849 0.044 Uiso 1 1 calc R U . . .
H6B H 0.8229 0.0756 0.2218 0.044 Uiso 1 1 calc R U . . .
H6C H 0.7302 0.0519 0.2574 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7451(3) 0.2619(3) 0.32875(15) 0.0286(9) Uani 1 1 d . . . . .
H7A H 0.7262 0.1938 0.3403 0.043 Uiso 1 1 calc R U . . .
H7B H 0.7095 0.3126 0.3493 0.043 Uiso 1 1 calc R U . . .
H7C H 0.8172 0.2711 0.3367 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7282(3) 0.4669(3) 0.27608(17) 0.0302(9) Uani 1 1 d . . . . .
H8A H 0.7459 0.5133 0.2467 0.045 Uiso 1 1 calc R U . . .
H8B H 0.7890 0.4448 0.2980 0.045 Uiso 1 1 calc R U . . .
H8C H 0.6844 0.5018 0.3005 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5500(3) 0.4899(3) 0.19959(18) 0.0292(9) Uani 1 1 d . . . . .
H9A H 0.5414 0.5287 0.2336 0.044 Uiso 1 1 calc R U . . .
H9B H 0.4854 0.4826 0.1779 0.044 Uiso 1 1 calc R U . . .
H9C H 0.5966 0.5256 0.1772 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7177(2) 0.1105(3) 0.13550(15) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.6476(3) 0.0325(3) 0.13065(15) 0.0226(8) Uani 1 1 d . . . . .
H11 H 0.5856 0.0409 0.1463 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6667(3) -0.0570(3) 0.10352(15) 0.0265(8) Uani 1 1 d . . . . .
H12 H 0.6177 -0.1090 0.1004 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7568(3) -0.0709(3) 0.08101(16) 0.0280(9) Uani 1 1 d . . . . .
H13 H 0.7704 -0.1326 0.0627 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8268(3) 0.0054(3) 0.08531(17) 0.0298(9) Uani 1 1 d . . . . .
H14 H 0.8889 -0.0037 0.0698 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8074(3) 0.0962(3) 0.11218(16) 0.0268(9) Uani 1 1 d . . . . .
H15 H 0.8561 0.1486 0.1145 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7399(2) 0.2994(3) 0.13853(14) 0.0190(8) Uani 1 1 d . . . . .
C17 C 0.6874(3) 0.3431(3) 0.09251(16) 0.0280(9) Uani 1 1 d . . . . .
H17 H 0.6213 0.3212 0.0815 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7311(4) 0.4188(3) 0.06247(19) 0.0353(10) Uani 1 1 d . . . . .
H18 H 0.6945 0.4486 0.0312 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8266(3) 0.4508(3) 0.07756(18) 0.0373(11) Uani 1 1 d . . . . .
H19 H 0.8564 0.5021 0.0568 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8786(3) 0.4077(3) 0.12312(17) 0.0346(10) Uani 1 1 d . . . . .
H20 H 0.9447 0.4299 0.1338 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8364(3) 0.3324(3) 0.15376(16) 0.0252(8) Uani 1 1 d . . . . .
H21 H 0.8735 0.3033 0.1851 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4213(3) 0.2732(2) 0.18748(14) 0.0186(8) Uani 1 1 d . . . . .
C23 C 0.3625(3) 0.3299(3) 0.22161(15) 0.0218(8) Uani 1 1 d . . . . .
H23 H 0.3926 0.3832 0.2436 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2622(3) 0.3102(3) 0.22410(16) 0.0270(9) Uani 1 1 d . . . . .
H24 H 0.2243 0.3491 0.2480 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2168(3) 0.2342(3) 0.19187(18) 0.0297(9) Uani 1 1 d . . . . .
H25 H 0.1476 0.2211 0.1932 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2728(3) 0.1768(3) 0.15749(16) 0.0282(9) Uani 1 1 d . . . . .
H26 H 0.2419 0.1243 0.1353 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3732(3) 0.1961(3) 0.15563(16) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.4107 0.1561 0.1321 0.027 Uiso 1 1 calc R U . . .
B1 B 0.5370(3) 0.2904(3) 0.18873(16) 0.0187(9) Uani 1 1 d . . . . .
O2 O 0.17029(16) 0.54385(17) 0.42123(10) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.0621(2) 0.5539(3) 0.41696(15) 0.0185(8) Uani 1 1 d . . . . .
C29 C 0.0286(2) 0.5648(3) 0.35468(15) 0.0214(8) Uani 1 1 d . . . . .
C30 C 0.0412(2) 0.4876(3) 0.31912(15) 0.0215(8) Uani 1 1 d . . . . .
C31 C 0.0820(3) 0.3863(3) 0.33607(15) 0.0218(8) Uani 1 1 d . . . . .
C32 C 0.1641(3) 0.3735(3) 0.37126(15) 0.0224(8) Uani 1 1 d . . . . .
C33 C -0.0171(3) 0.6644(3) 0.33462(18) 0.0323(9) Uani 1 1 d . . . . .
H33A H -0.0163 0.6689 0.2940 0.048 Uiso 1 1 calc R U . . .
H33B H 0.0216 0.7206 0.3521 0.048 Uiso 1 1 calc R U . . .
H33C H -0.0861 0.6683 0.3447 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0144(3) 0.4993(3) 0.25693(16) 0.0308(9) Uani 1 1 d . . . . .
H34A H -0.0584 0.4974 0.2493 0.046 Uiso 1 1 calc R U . . .
H34B H 0.0443 0.4437 0.2370 0.046 Uiso 1 1 calc R U . . .
H34C H 0.0399 0.5642 0.2443 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0262(3) 0.2958(3) 0.30998(17) 0.0321(9) Uani 1 1 d . . . . .
H35A H 0.0676 0.2623 0.2838 0.048 Uiso 1 1 calc R U . . .
H35B H -0.0362 0.3188 0.2900 0.048 Uiso 1 1 calc R U . . .
H35C H 0.0111 0.2479 0.3393 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2021(3) 0.2680(3) 0.38598(19) 0.0325(10) Uani 1 1 d . . . . .
H36A H 0.1564 0.2347 0.4098 0.049 Uiso 1 1 calc R U . . .
H36B H 0.2686 0.2727 0.4058 0.049 Uiso 1 1 calc R U . . .
H36C H 0.2060 0.2284 0.3518 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0123(3) 0.4647(3) 0.44487(14) 0.0193(8) Uani 1 1 d . . . . .
C38 C 0.0573(3) 0.4198(3) 0.49255(15) 0.0228(8) Uani 1 1 d . . . . .
H38 H 0.1230 0.4393 0.5058 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0078(3) 0.3471(3) 0.52104(17) 0.0298(9) Uani 1 1 d . . . . .
H39 H 0.0397 0.3171 0.5537 0.036 Uiso 1 1 calc R U . . .
C40 C -0.0875(3) 0.3178(3) 0.50234(16) 0.0323(10) Uani 1 1 d . . . . .
H40 H -0.1215 0.2677 0.5219 0.039 Uiso 1 1 calc R U . . .
C41 C -0.1332(3) 0.3618(3) 0.45496(16) 0.0336(10) Uani 1 1 d . . . . .
H41 H -0.1990 0.3421 0.4419 0.040 Uiso 1 1 calc R U . . .
C42 C -0.0841(3) 0.4340(3) 0.42638(15) 0.0278(9) Uani 1 1 d . . . . .
H42 H -0.1162 0.4633 0.3936 0.033 Uiso 1 1 calc R U . . .
C43 C 0.0439(3) 0.6498(3) 0.45169(15) 0.0216(8) Uani 1 1 d . . . . .
C44 C -0.0497(3) 0.6711(3) 0.46964(17) 0.0283(9) Uani 1 1 d . . . . .
H44 H -0.1039 0.6267 0.4596 0.034 Uiso 1 1 calc R U . . .
C45 C -0.0654(3) 0.7554(3) 0.50171(19) 0.0361(10) Uani 1 1 d . . . . .
H45 H -0.1301 0.7690 0.5130 0.043 Uiso 1 1 calc R U . . .
C46 C 0.0124(3) 0.8197(3) 0.51737(19) 0.0371(10) Uani 1 1 d . . . . .
H46 H 0.0021 0.8771 0.5400 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1055(3) 0.8001(3) 0.49995(18) 0.0360(10) Uani 1 1 d . . . . .
H47 H 0.1596 0.8443 0.5106 0.043 Uiso 1 1 calc R U . . .
C48 C 0.1208(3) 0.7160(3) 0.46691(17) 0.0275(9) Uani 1 1 d . . . . .
H48 H 0.1851 0.7039 0.4546 0.033 Uiso 1 1 calc R U . . .
C49 C 0.3368(3) 0.4815(3) 0.40240(15) 0.0201(8) Uani 1 1 d . . . . .
C50 C 0.3966(3) 0.4253(3) 0.36877(16) 0.0248(8) Uani 1 1 d . . . . .
H50 H 0.3671 0.3731 0.3458 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4983(3) 0.4445(3) 0.36838(18) 0.0315(9) Uani 1 1 d . . . . .
H51 H 0.5375 0.4064 0.3448 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5424(3) 0.5194(3) 0.40255(19) 0.0354(11) Uani 1 1 d . . . . .
H52 H 0.6120 0.5321 0.4028 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4853(3) 0.5751(3) 0.43605(18) 0.0327(9) Uani 1 1 d . . . . .
H53 H 0.5154 0.6264 0.4595 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3836(3) 0.5568(3) 0.43572(16) 0.0259(8) Uani 1 1 d . . . . .
H54 H 0.3450 0.5965 0.4588 0.031 Uiso 1 1 calc R U . . .
B2 B 0.2201(3) 0.4662(3) 0.39859(16) 0.0198(9) 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
O1 B1 1.366(4) . ?
O1 C1 1.453(4) . ?
C1 C16 1.540(5) . ?
C1 C2 1.542(5) . ?
C1 C10 1.554(5) . ?
C2 C3 1.348(5) . ?
C2 C6 1.497(5) . ?
C3 C4 1.487(5) . ?
C3 C7 1.526(5) . ?
C4 C5 1.347(5) . ?
C4 C8 1.517(5) . ?
C5 C9 1.517(5) . ?
C5 B1 1.563(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.385(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.388(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.398(5) . ?
C22 C23 1.402(5) . ?
C22 B1 1.570(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O2 B2 1.361(5) . ?
O2 C28 1.455(4) . ?
C28 C37 1.535(5) . ?
C28 C29 1.536(5) . ?
C28 C43 1.547(5) . ?
C29 C30 1.349(5) . ?
C29 C33 1.512(5) . ?
C30 C31 1.488(5) . ?
C30 C34 1.519(5) . ?
C31 C32 1.345(5) . ?
C31 C35 1.517(5) . ?
C32 C36 1.514(5) . ?
C32 B2 1.553(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.385(5) . ?
C37 C42 1.395(5) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.379(5) . ?
C43 C44 1.392(5) . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.393(5) . ?
C49 C50 1.399(5) . ?
C49 B2 1.575(5) . ?
C50 C51 1.392(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 H54 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 C1 123.6(3) . . ?
O1 C1 C16 110.9(3) . . ?
O1 C1 C2 106.9(3) . . ?
C16 C1 C2 114.4(3) . . ?
O1 C1 C10 104.0(3) . . ?
C16 C1 C10 108.3(3) . . ?
C2 C1 C10 111.8(3) . . ?
C3 C2 C6 121.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C6 C2 C1 118.3(3) . . ?
C2 C3 C4 124.8(3) . . ?
C2 C3 C7 120.5(3) . . ?
C4 C3 C7 114.7(3) . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 C8 121.2(3) . . ?
C3 C4 C8 116.0(3) . . ?
C4 C5 C9 121.0(3) . . ?
C4 C5 B1 120.4(3) . . ?
C9 C5 B1 118.6(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.1(3) . . ?
C15 C10 C1 121.5(3) . . ?
C11 C10 C1 120.3(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 C1 120.2(3) . . ?
C17 C16 C1 120.6(3) . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 116.9(3) . . ?
C27 C22 B1 121.8(3) . . ?
C23 C22 B1 121.2(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
O1 B1 C5 121.8(3) . . ?
O1 B1 C22 114.7(3) . . ?
C5 B1 C22 123.6(3) . . ?
B2 O2 C28 124.2(3) . . ?
O2 C28 C37 111.7(3) . . ?
O2 C28 C29 106.7(3) . . ?
C37 C28 C29 113.3(3) . . ?
O2 C28 C43 103.8(3) . . ?
C37 C28 C43 107.2(3) . . ?
C29 C28 C43 113.8(3) . . ?
C30 C29 C33 121.4(3) . . ?
C30 C29 C28 120.4(3) . . ?
C33 C29 C28 118.1(3) . . ?
C29 C30 C31 124.5(3) . . ?
C29 C30 C34 121.2(3) . . ?
C31 C30 C34 114.4(3) . . ?
C32 C31 C30 123.3(3) . . ?
C32 C31 C35 120.9(3) . . ?
C30 C31 C35 115.7(3) . . ?
C31 C32 C36 120.4(3) . . ?
C31 C32 B2 120.8(3) . . ?
C36 C32 B2 118.8(3) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.0(3) . . ?
C38 C37 C28 121.0(3) . . ?
C42 C37 C28 120.7(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 117.8(3) . . ?
C48 C43 C28 120.8(3) . . ?
C44 C43 C28 121.3(3) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.9(4) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C54 C49 C50 117.1(3) . . ?
C54 C49 B2 121.7(3) . . ?
C50 C49 B2 121.0(3) . . ?
C51 C50 C49 121.3(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 121.7(3) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
O2 B2 C32 121.6(3) . . ?
O2 B2 C49 113.6(3) . . ?
C32 B2 C49 124.8(3) . . ?

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
B1 O1 C1 C16 -62.5(4) . . . . ?
B1 O1 C1 C2 62.8(4) . . . . ?
B1 O1 C1 C10 -178.8(3) . . . . ?
O1 C1 C2 C3 -64.0(4) . . . . ?
C16 C1 C2 C3 59.2(4) . . . . ?
C10 C1 C2 C3 -177.2(3) . . . . ?
O1 C1 C2 C6 112.9(3) . . . . ?
C16 C1 C2 C6 -124.0(3) . . . . ?
C10 C1 C2 C6 -0.3(4) . . . . ?
C6 C2 C3 C4 176.9(3) . . . . ?
C1 C2 C3 C4 -6.3(5) . . . . ?
C6 C2 C3 C7 -2.5(5) . . . . ?
C1 C2 C3 C7 174.3(3) . . . . ?
C2 C3 C4 C5 47.7(5) . . . . ?
C7 C3 C4 C5 -132.8(4) . . . . ?
C2 C3 C4 C8 -133.8(4) . . . . ?
C7 C3 C4 C8 45.6(4) . . . . ?
C3 C4 C5 C9 179.9(3) . . . . ?
C8 C4 C5 C9 1.6(5) . . . . ?
C3 C4 C5 B1 -1.5(5) . . . . ?
C8 C4 C5 B1 -179.9(3) . . . . ?
O1 C1 C10 C15 157.4(3) . . . . ?
C16 C1 C10 C15 39.4(4) . . . . ?
C2 C1 C10 C15 -87.7(4) . . . . ?
O1 C1 C10 C11 -25.3(4) . . . . ?
C16 C1 C10 C11 -143.4(3) . . . . ?
C2 C1 C10 C11 89.6(4) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
C1 C10 C11 C12 -177.2(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C1 C10 C15 C14 176.6(3) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
O1 C1 C16 C21 154.4(3) . . . . ?
C2 C1 C16 C21 33.4(4) . . . . ?
C10 C1 C16 C21 -92.1(4) . . . . ?
O1 C1 C16 C17 -32.1(4) . . . . ?
C2 C1 C16 C17 -153.1(3) . . . . ?
C10 C1 C16 C17 81.5(4) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C1 C16 C17 C18 -173.8(4) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C16 -0.1(6) . . . . ?
C17 C16 C21 C20 0.0(5) . . . . ?
C1 C16 C21 C20 173.7(3) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
B1 C22 C23 C24 -174.9(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C22 -0.4(6) . . . . ?
C23 C22 C27 C26 0.2(5) . . . . ?
B1 C22 C27 C26 175.5(3) . . . . ?
C1 O1 B1 C5 6.7(5) . . . . ?
C1 O1 B1 C22 -172.2(3) . . . . ?
C4 C5 B1 O1 -46.2(5) . . . . ?
C9 C5 B1 O1 132.4(4) . . . . ?
C4 C5 B1 C22 132.6(4) . . . . ?
C9 C5 B1 C22 -48.8(5) . . . . ?
C27 C22 B1 O1 -12.0(5) . . . . ?
C23 C22 B1 O1 163.1(3) . . . . ?
C27 C22 B1 C5 169.1(3) . . . . ?
C23 C22 B1 C5 -15.7(5) . . . . ?
B2 O2 C28 C37 62.0(4) . . . . ?
B2 O2 C28 C29 -62.3(4) . . . . ?
B2 O2 C28 C43 177.1(3) . . . . ?
O2 C28 C29 C30 65.1(4) . . . . ?
C37 C28 C29 C30 -58.2(4) . . . . ?
C43 C28 C29 C30 179.0(3) . . . . ?
O2 C28 C29 C33 -113.9(3) . . . . ?
C37 C28 C29 C33 122.8(3) . . . . ?
C43 C28 C29 C33 0.0(4) . . . . ?
C33 C29 C30 C31 -177.6(3) . . . . ?
C28 C29 C30 C31 3.4(5) . . . . ?
C33 C29 C30 C34 2.8(5) . . . . ?
C28 C29 C30 C34 -176.2(3) . . . . ?
C29 C30 C31 C32 -46.3(5) . . . . ?
C34 C30 C31 C32 133.3(4) . . . . ?
C29 C30 C31 C35 135.1(4) . . . . ?
C34 C30 C31 C35 -45.3(4) . . . . ?
C30 C31 C32 C36 -179.1(3) . . . . ?
C35 C31 C32 C36 -0.5(5) . . . . ?
C30 C31 C32 B2 2.3(5) . . . . ?
C35 C31 C32 B2 -179.1(3) . . . . ?
O2 C28 C37 C38 35.1(4) . . . . ?
C29 C28 C37 C38 155.7(3) . . . . ?
C43 C28 C37 C38 -77.9(4) . . . . ?
O2 C28 C37 C42 -151.7(3) . . . . ?
C29 C28 C37 C42 -31.2(4) . . . . ?
C43 C28 C37 C42 95.2(4) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C28 C37 C38 C39 173.0(3) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C38 C37 C42 C41 0.5(5) . . . . ?
C28 C37 C42 C41 -172.8(4) . . . . ?
O2 C28 C43 C48 14.9(4) . . . . ?
C37 C28 C43 C48 133.2(3) . . . . ?
C29 C28 C43 C48 -100.7(4) . . . . ?
O2 C28 C43 C44 -163.6(3) . . . . ?
C37 C28 C43 C44 -45.4(4) . . . . ?
C29 C28 C43 C44 80.8(4) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
C28 C43 C44 C45 178.4(4) . . . . ?
C43 C44 C45 C46 -1.0(6) . . . . ?
C44 C45 C46 C47 1.1(7) . . . . ?
C45 C46 C47 C48 -0.1(7) . . . . ?
C44 C43 C48 C47 1.1(6) . . . . ?
C28 C43 C48 C47 -177.4(4) . . . . ?
C46 C47 C48 C43 -1.0(6) . . . . ?
C54 C49 C50 C51 -0.5(5) . . . . ?
B2 C49 C50 C51 174.4(3) . . . . ?
C49 C50 C51 C52 1.2(6) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C52 C53 C54 C49 0.7(6) . . . . ?
C50 C49 C54 C53 -0.4(5) . . . . ?
B2 C49 C54 C53 -175.3(4) . . . . ?
C28 O2 B2 C32 -7.0(5) . . . . ?
C28 O2 B2 C49 172.2(3) . . . . ?
C31 C32 B2 O2 45.2(5) . . . . ?
C36 C32 B2 O2 -133.4(4) . . . . ?
C31 C32 B2 C49 -133.9(4) . . . . ?
C36 C32 B2 C49 47.6(5) . . . . ?
C54 C49 B2 O2 12.3(5) . . . . ?
C50 C49 B2 O2 -162.4(3) . . . . ?
C54 C49 B2 C32 -168.6(3) . . . . ?
C50 C49 B2 C32 16.8(5) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1943000'
loop_
_audit_author_name
_audit_author_address
'Sam Yruegas'
;Baylor University
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_vrf_RINTA01_5                   
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: The value of Rint of 0.142 is due to the data collection which is
still within the realm of publication.
;
_vrf_PLAT020_5                   
;
PROBLEM:  The Value of Rint is Greater Than 0.12 ......... 0.142 Report
RESPONSE: Please see response to RINT01.
;
_vrf_PLAT395_5                   
;
PROBLEM: Deviating X-O-Y Angle From 120 for O1 107.2 Degree
RESPONSE: This is due to the strained geometry of the structure.
;
_vrf_PLAT793_5                   
;
PROBLEM: Model has Chirality at C3/C6 (Centro SPGR) 
RESPONSE: C3 has R configuration while C6 has S configuration.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 B O'
_chemical_formula_sum            'C28 H29 B O'
_chemical_formula_weight         392.32

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.454(2)
_cell_length_b                   7.2349(7)
_cell_length_c                   21.474(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.708(4)
_cell_angle_gamma                90
_cell_volume                     2206.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    2771
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      21.78

_exptl_crystal_description       blocklike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(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            21252
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3843
_reflns_number_gt                2141
_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)+(0.0581P)²] 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         3843
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
B1 B 0.3908(2) 0.6189(4) 0.09570(14) 0.0209(7) Uani 1 1 d . . . . .
O1 O 0.35602(12) 0.4872(2) 0.05298(8) 0.0268(5) Uani 1 1 d . . . . .
C6 C 0.48504(17) 0.7352(3) 0.10428(11) 0.0212(6) Uani 1 1 d . . . . .
C8 C 0.30448(19) 1.0530(3) 0.16598(13) 0.0288(7) Uani 1 1 d . . . . .
H8A H 0.3419 1.1667 0.1691 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2934 1.0187 0.2081 0.043 Uiso 1 1 calc R U . . .
H8C H 0.2440 1.0734 0.1375 0.043 Uiso 1 1 calc R U . . .
C5 C 0.44501(18) 0.9129(3) 0.12921(11) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.51692(19) 0.7687(4) 0.04066(12) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.5771 0.8350 0.0482 0.044 Uiso 1 1 calc R U . . .
H10B H 0.4694 0.8427 0.0129 0.044 Uiso 1 1 calc R U . . .
H10C H 0.5246 0.6498 0.0204 0.044 Uiso 1 1 calc R U . . .
C4 C 0.35682(18) 0.9000(3) 0.14024(11) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.31574(16) 0.7049(3) 0.13110(11) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.50768(18) 1.0801(3) 0.13903(12) 0.0291(7) Uani 1 1 d . . . . .
H9A H 0.5171 1.1271 0.0978 0.044 Uiso 1 1 calc R U . . .
H9B H 0.5687 1.0463 0.1647 0.044 Uiso 1 1 calc R U . . .
H9C H 0.4782 1.1762 0.1609 0.044 Uiso 1 1 calc R U . . .
C2 C 0.22253(17) 0.6599(3) 0.07960(12) 0.0229(6) Uani 1 1 d . . . . .
C1 C 0.25491(18) 0.4755(3) 0.05189(13) 0.0276(7) Uani 1 1 d . . . . .
H1A H 0.2410 0.3692 0.0777 0.033 Uiso 1 1 calc R U . . .
H1B H 0.2208 0.4576 0.0079 0.033 Uiso 1 1 calc R U . . .
C7 C 0.31493(18) 0.6084(3) 0.19544(12) 0.0290(7) Uani 1 1 d . . . . .
H7A H 0.3798 0.5837 0.2167 0.043 Uiso 1 1 calc R U . . .
H7B H 0.2803 0.4916 0.1881 0.043 Uiso 1 1 calc R U . . .
H7C H 0.2842 0.6890 0.2222 0.043 Uiso 1 1 calc R U . . .
C19 C 0.12157(19) 1.0757(4) -0.02355(13) 0.0296(7) Uani 1 1 d . . . . .
H19 H 0.0731 1.1648 -0.0246 0.036 Uiso 1 1 calc R U . . .
C22 C 0.25906(18) 0.8122(4) -0.02101(12) 0.0279(7) Uani 1 1 d . . . . .
H22 H 0.3058 0.7202 -0.0215 0.034 Uiso 1 1 calc R U . . .
C18 C 0.13593(18) 0.9430(3) 0.02414(13) 0.0268(7) Uani 1 1 d . . . . .
H18 H 0.0975 0.9445 0.0555 0.032 Uiso 1 1 calc R U . . .
C23 C 0.56301(17) 0.6469(3) 0.15386(13) 0.0231(6) Uani 1 1 d . . . . .
C17 C 0.20538(17) 0.8079(3) 0.02702(12) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.13262(18) 0.6245(3) 0.10645(12) 0.0248(6) Uani 1 1 d . . . . .
C20 C 0.17703(19) 1.0792(4) -0.06934(13) 0.0311(7) Uani 1 1 d . . . . .
H20 H 0.1679 1.1712 -0.1015 0.037 Uiso 1 1 calc R U . . .
C28 C 0.63178(19) 0.5338(4) 0.13598(14) 0.0329(7) Uani 1 1 d . . . . .
H28 H 0.6335 0.5180 0.0923 0.039 Uiso 1 1 calc R U . . .
C21 C 0.24617(19) 0.9460(4) -0.06759(13) 0.0313(7) Uani 1 1 d . . . . .
H21 H 0.2851 0.9468 -0.0987 0.038 Uiso 1 1 calc R U . . .
C24 C 0.56549(18) 0.6698(3) 0.21885(13) 0.0290(7) Uani 1 1 d . . . . .
H24 H 0.5212 0.7497 0.2327 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6973(2) 0.4655(4) 0.24514(16) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.7423 0.4029 0.2758 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0306(2) 0.5570(4) 0.15670(15) 0.0417(8) Uani 1 1 d . . . . .
H14 H -0.0850 0.5319 0.1742 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6976(2) 0.4441(4) 0.18112(16) 0.0425(8) Uani 1 1 d . . . . .
H27 H 0.7435 0.3669 0.1679 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0096(2) 0.4492(4) 0.10785(16) 0.0441(8) Uani 1 1 d . . . . .
H13 H -0.0505 0.3509 0.0912 0.053 Uiso 1 1 calc R U . . .
C16 C 0.10907(18) 0.7352(4) 0.15508(13) 0.0315(7) Uani 1 1 d . . . . .
H16 H 0.1492 0.8348 0.1714 0.038 Uiso 1 1 calc R U . . .
C12 C 0.07085(19) 0.4841(4) 0.08299(14) 0.0352(7) Uani 1 1 d . . . . .
H12 H 0.0838 0.4098 0.0491 0.042 Uiso 1 1 calc R U . . .
C25 C 0.63118(19) 0.5783(4) 0.26351(14) 0.0336(7) Uani 1 1 d . . . . .
H25 H 0.6303 0.5941 0.3073 0.040 Uiso 1 1 calc R U . . .
C15 C 0.02875(19) 0.7020(4) 0.17966(13) 0.0375(8) Uani 1 1 d . . . . .
H15 H 0.0142 0.7788 0.2124 0.045 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 1.353(3) . ?
B1 C3 1.565(4) . ?
B1 C6 1.582(4) . ?
O1 C1 1.460(3) . ?
C6 C23 1.538(3) . ?
C6 C10 1.540(3) . ?
C6 C5 1.546(3) . ?
C8 C4 1.503(3) . ?
C5 C4 1.342(3) . ?
C5 C9 1.503(3) . ?
C4 C3 1.530(3) . ?
C3 C7 1.550(3) . ?
C3 C2 1.610(3) . ?
C2 C11 1.538(3) . ?
C2 C17 1.543(3) . ?
C2 C1 1.567(3) . ?
C19 C20 1.380(3) . ?
C19 C18 1.391(3) . ?
C22 C21 1.379(3) . ?
C22 C17 1.402(3) . ?
C18 C17 1.394(3) . ?
C23 C28 1.395(3) . ?
C23 C24 1.399(3) . ?
C11 C12 1.384(4) . ?
C11 C16 1.407(3) . ?
C20 C21 1.383(4) . ?
C28 C27 1.387(4) . ?
C24 C25 1.386(4) . ?
C26 C25 1.370(4) . ?
C26 C27 1.384(4) . ?
C14 C13 1.385(4) . ?
C14 C15 1.387(4) . ?
C13 C12 1.390(4) . ?
C16 C15 1.383(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C3 113.9(2) . . ?
O1 B1 C6 131.1(2) . . ?
C3 B1 C6 113.0(2) . . ?
B1 O1 C1 107.25(19) . . ?
C23 C6 C10 112.2(2) . . ?
C23 C6 C5 112.3(2) . . ?
C10 C6 C5 111.67(19) . . ?
C23 C6 B1 111.32(19) . . ?
C10 C6 B1 111.9(2) . . ?
C5 C6 B1 96.50(19) . . ?
C4 C5 C9 126.8(2) . . ?
C4 C5 C6 115.6(2) . . ?
C9 C5 C6 117.6(2) . . ?
C5 C4 C8 125.0(2) . . ?
C5 C4 C3 113.6(2) . . ?
C8 C4 C3 121.1(2) . . ?
C4 C3 C7 111.6(2) . . ?
C4 C3 B1 98.14(19) . . ?
C7 C3 B1 112.0(2) . . ?
C4 C3 C2 122.0(2) . . ?
C7 C3 C2 112.17(19) . . ?
B1 C3 C2 98.83(19) . . ?
C11 C2 C17 110.97(19) . . ?
C11 C2 C1 109.48(19) . . ?
C17 C2 C1 109.4(2) . . ?
C11 C2 C3 115.7(2) . . ?
C17 C2 C3 111.26(19) . . ?
C1 C2 C3 99.33(18) . . ?
O1 C1 C2 108.28(19) . . ?
C20 C19 C18 120.7(2) . . ?
C21 C22 C17 122.0(2) . . ?
C19 C18 C17 121.6(2) . . ?
C28 C23 C24 117.2(2) . . ?
C28 C23 C6 121.4(2) . . ?
C24 C23 C6 121.4(2) . . ?
C18 C17 C22 116.4(2) . . ?
C18 C17 C2 122.4(2) . . ?
C22 C17 C2 121.2(2) . . ?
C12 C11 C16 117.3(2) . . ?
C12 C11 C2 121.2(2) . . ?
C16 C11 C2 121.4(2) . . ?
C19 C20 C21 118.7(2) . . ?
C27 C28 C23 120.9(3) . . ?
C22 C21 C20 120.5(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C26 C27 118.9(3) . . ?
C13 C14 C15 119.1(3) . . ?
C26 C27 C28 120.9(3) . . ?
C14 C13 C12 120.3(3) . . ?
C15 C16 C11 121.4(3) . . ?
C11 C12 C13 121.5(3) . . ?
C26 C25 C24 120.7(3) . . ?
C16 C15 C14 120.3(3) . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

