# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_anji292
_database_code_depnum_ccdc_archive 'CCDC 1537995'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'AJW 274'
_chemical_formula_moiety         'C29 H25 B'
_chemical_formula_sum            'C29 H25 B'
_chemical_formula_weight         384.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H25B1
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.3346(6)
_cell_length_b                   13.3034(7)
_cell_length_c                   13.4028(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.114(5)
_cell_angle_gamma                90
_cell_volume                     2112.87(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.9450
_cell_measurement_theta_min      3.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.439
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -37.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00  -60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000   60.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0343977000
_diffrn_orient_matrix_UB_12      0.0432908000
_diffrn_orient_matrix_UB_13      0.0035379000
_diffrn_orient_matrix_UB_21      -0.0071316000
_diffrn_orient_matrix_UB_22      -0.0019674000
_diffrn_orient_matrix_UB_23      -0.0543269000
_diffrn_orient_matrix_UB_31      -0.0484757000
_diffrn_orient_matrix_UB_32      0.0310404000
_diffrn_orient_matrix_UB_33      -0.0082869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3046
_reflns_number_total             3729
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.083
_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)+(0.0456P)²+1.2365P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C6(H6), C16(H16), C17(H17), C27(H27), C3(H3), C4(H4),
 C2(H2), C24(H24), C7(H7), C18(H18)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C10 C 0.70027(15) 0.77964(14) 0.13236(14) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.72619(15) 0.61744(14) 0.23520(14) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.79492(15) 0.82305(15) 0.20677(14) 0.0233(4) Uani 1 1 d . . . . .
C19 C 0.55627(15) 0.51466(15) 0.24551(14) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.5088 0.5659 0.2118 0.028 Uiso 1 1 calc R . . . .
C9 C 0.66800(14) 0.67744(14) 0.14306(14) 0.0207(4) Uani 1 1 d . . . . .
C8 C 0.58637(15) 0.63515(15) 0.06118(14) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.5677 0.5678 0.0651 0.029 Uiso 1 1 calc R . . . .
C6 C 0.55495(17) 0.78966(17) -0.03502(15) 0.0294(5) Uani 1 1 d . . . . .
H6 H 0.5151 0.8267 -0.0923 0.035 Uiso 1 1 calc R . . . .
C16 C 0.69662(17) 0.36370(15) 0.34991(15) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.7434 0.3128 0.3855 0.034 Uiso 1 1 calc R . . . .
C17 C 0.58033(17) 0.35380(16) 0.32897(15) 0.0294(5) Uani 1 1 d . . . . .
H17 H 0.5496 0.2960 0.3493 0.035 Uiso 1 1 calc R . . . .
C20 C 0.67359(15) 0.52448(14) 0.26276(14) 0.0214(4) Uani 1 1 d . . . . .
C27 C 1.07766(16) 0.88478(15) 0.52866(15) 0.0265(5) Uani 1 1 d . . . . .
H27 H 1.0747 0.9197 0.5880 0.032 Uiso 1 1 calc R . . . .
C28 C 0.97814(16) 0.84617(15) 0.46334(15) 0.0246(4) Uani 1 1 d . . . . .
C12 C 0.82877(15) 0.64698(15) 0.29910(14) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.64072(15) 0.83640(15) 0.04440(14) 0.0243(4) Uani 1 1 d . . . . .
C22 C 1.08591(16) 0.78223(15) 0.35124(15) 0.0257(4) Uani 1 1 d . . . . .
B1 B 0.86931(18) 0.75544(18) 0.29282(17) 0.0232(5) Uani 1 1 d . . . . .
C21 C 0.98069(15) 0.79605(14) 0.37206(14) 0.0228(4) Uani 1 1 d . . . . .
C3 C 0.75716(18) 0.98133(16) 0.11091(16) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.7743 1.0489 0.1061 0.039 Uiso 1 1 calc R . . . .
C4 C 0.66962(17) 0.93854(16) 0.03709(16) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.6287 0.9771 -0.0185 0.036 Uiso 1 1 calc R . . . .
C15 C 0.74408(16) 0.44872(15) 0.31841(14) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.82084(17) 0.92329(16) 0.19360(15) 0.0276(5) Uani 1 1 d . . . . .
H2 H 0.8823 0.9525 0.2412 0.033 Uiso 1 1 calc R . . . .
C13 C 0.89308(16) 0.57501(16) 0.38168(16) 0.0293(5) Uani 1 1 d . . . . .
H13A H 0.8712 0.5856 0.4450 0.035 Uiso 1 1 calc R . . . .
H13B H 0.9733 0.5885 0.3966 0.035 Uiso 1 1 calc R . . . .
C24 C 1.18377(16) 0.82018(16) 0.41928(16) 0.0291(5) Uani 1 1 d . . . . .
H24 H 1.2526 0.8101 0.4051 0.035 Uiso 1 1 calc R . . . .
C26 C 1.28845(17) 0.91326(18) 0.58099(18) 0.0386(6) Uani 1 1 d . . . . .
H26A H 1.3147 0.9694 0.5492 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.3449 0.8615 0.5956 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.2739 0.9345 0.6445 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.86995(16) 0.46636(16) 0.34686(17) 0.0308(5) Uani 1 1 d . . . . .
H14A H 0.8981 0.4534 0.2873 0.037 Uiso 1 1 calc R . . . .
H14B H 0.9080 0.4213 0.4025 0.037 Uiso 1 1 calc R . . . .
C7 C 0.53097(16) 0.69044(16) -0.02736(15) 0.0280(5) Uani 1 1 d . . . . .
H7 H 0.4775 0.6592 -0.0812 0.034 Uiso 1 1 calc R . . . .
C23 C 1.09088(17) 0.72468(17) 0.25598(16) 0.0338(5) Uani 1 1 d . . . . .
H23A H 1.0595 0.6589 0.2576 0.051 Uiso 1 1 calc GR . . . .
H23B H 1.1680 0.7187 0.2545 0.051 Uiso 1 1 calc GR . . . .
H23C H 1.0483 0.7597 0.1950 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.86870(17) 0.85444(17) 0.49247(17) 0.0334(5) Uani 1 1 d . . . . .
H29A H 0.8522 0.7913 0.5196 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.8088 0.8716 0.4321 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.8755 0.9057 0.5443 0.050 Uiso 1 1 calc GR . . . .
C25 C 1.18105(16) 0.87280(15) 0.50795(16) 0.0280(5) Uani 1 1 d . . . . .
C18 C 0.51043(16) 0.42980(15) 0.27803(15) 0.0268(5) Uani 1 1 d . . . . .
H18 H 0.4327 0.4241 0.2655 0.032 Uiso 1 1 calc R . . . .


_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
C10 C1 1.430(3) . ?
C10 C9 1.435(3) . ?
C10 C5 1.421(3) . ?
C11 C9 1.478(3) . ?
C11 C20 1.490(3) . ?
C11 C12 1.374(3) . ?
C1 B1 1.547(3) . ?
C1 C2 1.394(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(3) . ?
C19 C18 1.386(3) . ?
C9 C8 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.402(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.419(3) . ?
C6 C7 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C16 C15 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C20 C15 1.403(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(3) . ?
C27 C25 1.388(3) . ?
C28 C21 1.401(3) . ?
C28 C29 1.510(3) . ?
C12 B1 1.537(3) . ?
C12 C13 1.511(3) . ?
C5 C4 1.415(3) . ?
C22 C21 1.413(3) . ?
C22 C24 1.390(3) . ?
C22 C23 1.504(3) . ?
B1 C21 1.580(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(3) . ?
C3 C2 1.399(3) . ?
C4 H4 0.9300 . ?
C15 C14 1.511(3) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.511(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C7 H7 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C18 H18 0.9300 . ?

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 C10 C9 120.55(17) . . ?
C5 C10 C1 119.87(17) . . ?
C5 C10 C9 119.51(17) . . ?
C9 C11 C20 120.76(16) . . ?
C12 C11 C9 121.06(17) . . ?
C12 C11 C20 118.16(17) . . ?
C10 C1 B1 119.05(17) . . ?
C2 C1 C10 118.00(17) . . ?
C2 C1 B1 122.77(17) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.99(18) . . ?
C10 C9 C11 120.75(16) . . ?
C8 C9 C10 117.79(17) . . ?
C8 C9 C11 121.32(17) . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.23(18) . . ?
C7 C8 H8 118.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.01(18) . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.88(19) . . ?
C15 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.91(19) . . ?
C18 C17 H17 120.0 . . ?
C19 C20 C11 122.36(17) . . ?
C15 C20 C11 118.67(16) . . ?
C15 C20 C19 118.57(18) . . ?
C28 C27 H27 119.0 . . ?
C25 C27 H27 119.0 . . ?
C25 C27 C28 122.04(19) . . ?
C27 C28 C21 119.65(18) . . ?
C27 C28 C29 120.39(18) . . ?
C21 C28 C29 119.92(17) . . ?
C11 C12 B1 119.45(17) . . ?
C11 C12 C13 118.74(17) . . ?
C13 C12 B1 121.49(17) . . ?
C6 C5 C10 119.71(18) . . ?
C4 C5 C10 119.06(18) . . ?
C4 C5 C6 121.23(18) . . ?
C21 C22 C23 119.33(17) . . ?
C24 C22 C21 120.06(18) . . ?
C24 C22 C23 120.60(17) . . ?
C1 B1 C21 121.82(18) . . ?
C12 B1 C1 116.87(17) . . ?
C12 B1 C21 121.30(17) . . ?
C28 C21 C22 118.61(17) . . ?
C28 C21 B1 121.56(17) . . ?
C22 C21 B1 119.83(17) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 119.96(19) . . ?
C2 C3 H3 120.0 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.82(19) . . ?
C3 C4 H4 119.6 . . ?
C16 C15 C20 119.62(18) . . ?
C16 C15 C14 122.61(18) . . ?
C20 C15 C14 117.68(17) . . ?
C1 C2 C3 122.02(19) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.20(16) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C22 C24 H24 119.3 . . ?
C25 C24 C22 121.47(18) . . ?
C25 C24 H24 119.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C15 C14 C13 108.49(17) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.46(18) . . ?
C6 C7 H7 119.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C25 C24 118.12(18) . . ?
C27 C25 C26 121.25(19) . . ?
C24 C25 C26 120.62(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.93(18) . . ?
C17 C18 H18 120.0 . . ?

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
C10 C1 B1 C12 -6.1(3) . . . . ?
C10 C1 B1 C21 174.99(17) . . . . ?
C10 C1 C2 C3 0.2(3) . . . . ?
C10 C9 C8 C7 -3.8(3) . . . . ?
C10 C5 C4 C3 3.1(3) . . . . ?
C11 C9 C8 C7 -179.35(17) . . . . ?
C11 C20 C15 C16 176.49(17) . . . . ?
C11 C20 C15 C14 -0.1(3) . . . . ?
C11 C12 B1 C1 -5.1(3) . . . . ?
C11 C12 B1 C21 173.87(17) . . . . ?
C11 C12 C13 C14 31.3(2) . . . . ?
C1 C10 C9 C11 4.7(3) . . . . ?
C1 C10 C9 C8 -170.85(17) . . . . ?
C1 C10 C5 C6 173.05(17) . . . . ?
C1 C10 C5 C4 -6.0(3) . . . . ?
C1 B1 C21 C28 85.7(2) . . . . ?
C1 B1 C21 C22 -94.1(2) . . . . ?
C19 C20 C15 C16 3.6(3) . . . . ?
C19 C20 C15 C14 -173.05(17) . . . . ?
C9 C10 C1 B1 6.1(3) . . . . ?
C9 C10 C1 C2 -178.65(17) . . . . ?
C9 C10 C5 C6 -4.0(3) . . . . ?
C9 C10 C5 C4 176.97(17) . . . . ?
C9 C11 C20 C19 -34.3(3) . . . . ?
C9 C11 C20 C15 153.08(17) . . . . ?
C9 C11 C12 B1 16.2(3) . . . . ?
C9 C11 C12 C13 -170.29(17) . . . . ?
C9 C8 C7 C6 -1.0(3) . . . . ?
C6 C5 C4 C3 -175.92(19) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C16 C15 C14 C13 -135.21(19) . . . . ?
C17 C16 C15 C20 -1.4(3) . . . . ?
C17 C16 C15 C14 175.03(19) . . . . ?
C20 C11 C9 C10 161.83(16) . . . . ?
C20 C11 C9 C8 -22.7(3) . . . . ?
C20 C11 C12 B1 -162.31(17) . . . . ?
C20 C11 C12 C13 11.2(3) . . . . ?
C20 C19 C18 C17 0.6(3) . . . . ?
C20 C15 C14 C13 41.3(2) . . . . ?
C27 C28 C21 C22 2.8(3) . . . . ?
C27 C28 C21 B1 -177.07(18) . . . . ?
C28 C27 C25 C24 -0.3(3) . . . . ?
C28 C27 C25 C26 -178.64(19) . . . . ?
C12 C11 C9 C10 -16.6(3) . . . . ?
C12 C11 C9 C8 158.83(18) . . . . ?
C12 C11 C20 C19 144.19(19) . . . . ?
C12 C11 C20 C15 -28.5(3) . . . . ?
C12 B1 C21 C28 -93.2(2) . . . . ?
C12 B1 C21 C22 87.0(2) . . . . ?
C12 C13 C14 C15 -56.0(2) . . . . ?
C5 C10 C1 B1 -170.98(16) . . . . ?
C5 C10 C1 C2 4.3(3) . . . . ?
C5 C10 C9 C11 -178.22(16) . . . . ?
C5 C10 C9 C8 6.2(3) . . . . ?
C5 C6 C7 C8 3.4(3) . . . . ?
C22 C24 C25 C27 1.5(3) . . . . ?
C22 C24 C25 C26 179.89(19) . . . . ?
B1 C1 C2 C3 175.35(18) . . . . ?
B1 C12 C13 C14 -155.31(18) . . . . ?
C21 C22 C24 C25 -0.6(3) . . . . ?
C4 C3 C2 C1 -3.2(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C2 C1 B1 C12 178.87(18) . . . . ?
C2 C1 B1 C21 -0.1(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C13 C12 B1 C1 -178.45(17) . . . . ?
C13 C12 B1 C21 0.5(3) . . . . ?
C24 C22 C21 C28 -1.6(3) . . . . ?
C24 C22 C21 B1 178.27(18) . . . . ?
C7 C6 C5 C10 -0.8(3) . . . . ?
C7 C6 C5 C4 178.18(19) . . . . ?
C23 C22 C21 C28 177.37(18) . . . . ?
C23 C22 C21 B1 -2.8(3) . . . . ?
C23 C22 C24 C25 -179.51(19) . . . . ?
C29 C28 C21 C22 -174.81(18) . . . . ?
C29 C28 C21 B1 5.3(3) . . . . ?
C25 C27 C28 C21 -1.9(3) . . . . ?
C25 C27 C28 C29 175.67(19) . . . . ?
C18 C19 C20 C11 -175.83(17) . . . . ?
C18 C19 C20 C15 -3.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_shelxt
_database_code_depnum_ccdc_archive 'CCDC 1553725'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2015/1
_chemical_name_common            ?
_chemical_name_systematic        'dlc2 092'
_chemical_formula_moiety         'C27 H21 B'
_chemical_formula_sum            'C27 H21 B'
_chemical_formula_weight         356.25
_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 0.0030 0.0010 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

loop_
_symmetry_equiv_pos_as_xyz
-x+1/2,y+1/2,-z+1/2

_cell_length_a                   9.59243(5)
_cell_length_b                   17.61337(9)
_cell_length_c                   11.75177(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 113.2421(4)
_cell_angle_gamma                90.0
_cell_volume                     1824.385(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.6715178538
_cell_measurement_theta_min      1.11512549724
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.997724526225
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.035: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Diamond light source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3037
_reflns_number_total             3727
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.5.1-gf72becc3-release'
_computing_data_collection       ?
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.5.1-gf72becc3-release
pointless (Evans, P., 2006)
XIA2 0.5.277-gc78b72c6-dials-1.5 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.227
_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)+(0.1239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2015
_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:
 C006(H006), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00P(H00D,H00G,H00H), C00R(H00O,H00P,H00Q), C00S(H00R,
 H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C001 C 0.56608(14) 0.52276(7) 0.51866(12) 0.0218(3) Uani 1 1 d . . . . .
C002 C 0.55979(15) 0.54152(8) 0.72174(12) 0.0221(3) Uani 1 1 d . . . . .
C003 C 0.62296(15) 0.55785(8) 0.63711(12) 0.0224(3) Uani 1 1 d . . . . .
C004 C 0.80940(15) 0.65456(8) 0.79115(13) 0.0229(3) Uani 1 1 d . . . . .
C005 C 0.21740(15) 0.41975(8) 0.52911(12) 0.0227(3) Uani 1 1 d . . . . .
C006 C 0.43237(15) 0.49283(8) 0.68619(12) 0.0229(3) Uani 1 1 d . . . . .
H006 H 0.3944 0.4786 0.7466 0.027 Uiso 1 1 calc R . . . .
C007 C 0.11778(15) 0.42361(8) 0.59378(13) 0.0236(3) Uani 1 1 d . . . . .
C008 C 0.36060(15) 0.46508(8) 0.56648(12) 0.0220(3) Uani 1 1 d . . . . .
C009 C 0.17776(16) 0.37168(8) 0.42575(12) 0.0229(3) Uani 1 1 d . . . . .
C00A C 0.92588(15) 0.70947(8) 0.81774(13) 0.0249(4) Uani 1 1 d . . . . .
C00B C 0.05474(16) 0.31885(8) 0.39335(13) 0.0247(4) Uani 1 1 d . . . . .
C00C C 0.75324(17) 0.63292(8) 0.88074(13) 0.0251(4) Uani 1 1 d . . . . .
C00D C 0.00317(16) 0.36679(8) 0.56696(13) 0.0256(4) Uani 1 1 d . . . . .
C00E C 0.11751(15) 0.48271(8) 0.67666(12) 0.0263(4) Uani 1 1 d . . . . .
H00E H 0.1849 0.5244 0.6897 0.032 Uiso 1 1 calc R . . . .
C00F C -0.02290(15) 0.31454(8) 0.46903(13) 0.0265(4) Uani 1 1 d . . . . .
H00F H -0.0961 0.2755 0.4555 0.032 Uiso 1 1 calc R . . . .
C00G C 0.62127(16) 0.57602(8) 0.85202(13) 0.0261(4) Uani 1 1 d . . . . .
C00H C 0.98154(16) 0.73507(8) 0.71784(13) 0.0284(4) Uani 1 1 d . . . . .
C00I C 0.02175(17) 0.48055(9) 0.73796(13) 0.0295(4) Uani 1 1 d . . . . .
H00I H 0.0244 0.5205 0.7931 0.035 Uiso 1 1 calc R . . . .
C00J C -0.09142(17) 0.36512(9) 0.63443(14) 0.0302(4) Uani 1 1 d . . . . .
H00J H -0.1634 0.3254 0.6198 0.036 Uiso 1 1 calc R . . . .
C00K C -0.08021(17) 0.41990(9) 0.72013(14) 0.0321(4) Uani 1 1 d . . . . .
H00K H -0.1409 0.4170 0.7673 0.039 Uiso 1 1 calc R . . . .
C00L C 0.81698(19) 0.66590(8) 0.99798(14) 0.0319(4) Uani 1 1 d . . . . .
H00L H 0.7835 0.6508 1.0606 0.038 Uiso 1 1 calc R . . . .
C00M C 0.98194(18) 0.74322(8) 0.93464(14) 0.0326(4) Uani 1 1 d . . . . .
H00M H 1.0567 0.7819 0.9535 0.039 Uiso 1 1 calc R . . . .
C00N C 0.92926(19) 0.72071(9) 1.02337(14) 0.0357(4) Uani 1 1 d . . . . .
H00N H 0.9708 0.7432 1.1033 0.043 Uiso 1 1 calc R . . . .
C00O C 0.6750(2) 0.51076(9) 0.94640(14) 0.0371(4) Uani 1 1 d . . . . .
H00A H 0.5924 0.4741 0.9296 0.056 Uiso 1 1 calc GR . . . .
H00B H 0.7045 0.5311 1.0303 0.056 Uiso 1 1 calc GR . . . .
H00C H 0.7623 0.4855 0.9394 0.056 Uiso 1 1 calc GR . . . .
C00P C 0.49020(19) 0.61973(10) 0.86727(16) 0.0375(4) Uani 1 1 d . . . . .
H00D H 0.4557 0.6605 0.8057 0.056 Uiso 1 1 calc GR . . . .
H00G H 0.5258 0.6416 0.9506 0.056 Uiso 1 1 calc GR . . . .
H00H H 0.4059 0.5848 0.8551 0.056 Uiso 1 1 calc GR . . . .
B00Q B 0.74862(17) 0.61605(9) 0.66597(14) 0.0228(4) Uani 1 1 d . . . . .
C00R C 0.9018(3) 0.81100(9) 0.66717(17) 0.0469(5) Uani 1 1 d . . . . .
H00O H 0.7918 0.8031 0.6293 0.070 Uiso 1 1 calc GR . . . .
H00P H 0.9365 0.8307 0.6048 0.070 Uiso 1 1 calc GR . . . .
H00Q H 0.9263 0.8476 0.7351 0.070 Uiso 1 1 calc GR . . . .
C00S C 1.1544(2) 0.74787(15) 0.7792(2) 0.0659(7) Uani 1 1 d . . . . .
H00R H 1.1779 0.7830 0.8490 0.099 Uiso 1 1 calc GR . . . .
H00S H 1.1897 0.7695 0.7184 0.099 Uiso 1 1 calc GR . . . .
H00T H 1.2055 0.6993 0.8091 0.099 Uiso 1 1 calc GR . . . .


_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
C001 C001 1.415(3) 3_666 ?
C001 C003 1.4206(19) . ?
C001 C008 1.4481(19) 3_666 ?
C002 C003 1.3836(19) . ?
C002 C006 1.4145(19) . ?
C002 C00G 1.5325(19) . ?
C003 B00Q 1.515(2) . ?
C004 C00A 1.4163(19) . ?
C004 C00C 1.411(2) . ?
C004 B00Q 1.512(2) . ?
C005 C007 1.4383(19) . ?
C005 C008 1.4970(18) . ?
C005 C009 1.4044(19) . ?
C006 H006 0.9500 . ?
C006 C008 1.3883(19) . ?
C007 C00D 1.4269(19) . ?
C007 C00E 1.426(2) . ?
C008 C001 1.4481(19) 3_666 ?
C009 C00B 1.4313(19) . ?
C009 B00Q 1.519(2) 3_666 ?
C00A C00H 1.537(2) . ?
C00A C00M 1.3953(19) . ?
C00B C00F 1.369(2) . ?
C00B C00H 1.5401(19) 3_666 ?
C00C C00G 1.5440(19) . ?
C00C C00L 1.395(2) . ?
C00D C00F 1.417(2) . ?
C00D C00J 1.421(2) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.3735(19) . ?
C00F H00F 0.9500 . ?
C00G C00O 1.538(2) . ?
C00G C00P 1.544(2) . ?
C00H C00B 1.5400(19) 3_666 ?
C00H C00R 1.539(2) . ?
C00H C00S 1.541(2) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.407(2) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.368(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00N 1.388(2) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.384(2) . ?
C00N H00N 0.9500 . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00G 0.9800 . ?
C00P H00H 0.9800 . ?
B00Q C009 1.519(2) 3_666 ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 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
C001 C001 C003 120.05(15) 3_666 . ?
C001 C001 C008 119.31(15) 3_666 3_666 ?
C003 C001 C008 120.62(12) . 3_666 ?
C003 C002 C006 119.09(12) . . ?
C003 C002 C00G 122.05(12) . . ?
C006 C002 C00G 118.85(12) . . ?
C001 C003 B00Q 118.53(12) . . ?
C002 C003 C001 120.40(13) . . ?
C002 C003 B00Q 121.01(13) . . ?
C00A C004 B00Q 119.25(13) . . ?
C00C C004 C00A 121.33(13) . . ?
C00C C004 B00Q 119.37(12) . . ?
C007 C005 C008 122.94(12) . . ?
C009 C005 C007 118.42(12) . . ?
C009 C005 C008 118.63(12) . . ?
C002 C006 H006 118.7 . . ?
C008 C006 C002 122.54(12) . . ?
C008 C006 H006 118.7 . . ?
C00D C007 C005 117.70(12) . . ?
C00E C007 C005 125.17(13) . . ?
C00E C007 C00D 117.00(13) . . ?
C001 C008 C005 121.05(12) 3_666 . ?
C006 C008 C001 117.79(12) . 3_666 ?
C006 C008 C005 121.05(12) . . ?
C005 C009 C00B 122.37(13) . . ?
C005 C009 B00Q 119.01(13) . 3_666 ?
C00B C009 B00Q 117.97(13) . 3_666 ?
C004 C00A C00H 120.90(12) . . ?
C00M C00A C004 118.17(13) . . ?
C00M C00A C00H 120.81(13) . . ?
C009 C00B C00H 120.87(12) . 3_666 ?
C00F C00B C009 117.77(13) . . ?
C00F C00B C00H 121.23(12) . 3_666 ?
C004 C00C C00G 122.26(12) . . ?
C00L C00C C004 118.49(13) . . ?
C00L C00C C00G 119.23(13) . . ?
C00F C00D C007 120.58(12) . . ?
C00F C00D C00J 119.52(13) . . ?
C00J C00D C007 119.81(13) . . ?
C007 C00E H00E 119.3 . . ?
C00I C00E C007 121.31(14) . . ?
C00I C00E H00E 119.3 . . ?
C00B C00F C00D 121.66(13) . . ?
C00B C00F H00F 119.2 . . ?
C00D C00F H00F 119.2 . . ?
C002 C00G C00C 115.77(11) . . ?
C002 C00G C00O 108.14(11) . . ?
C002 C00G C00P 107.68(12) . . ?
C00O C00G C00C 108.36(12) . . ?
C00O C00G C00P 110.22(13) . . ?
C00P C00G C00C 106.62(11) . . ?
C00A C00H C00B 115.91(12) . 3_666 ?
C00A C00H C00R 106.33(12) . . ?
C00A C00H C00S 108.63(13) . . ?
C00B C00H C00S 109.16(13) 3_666 . ?
C00R C00H C00B 107.23(12) . 3_666 ?
C00R C00H C00S 109.41(16) . . ?
C00E C00I H00I 119.6 . . ?
C00E C00I C00K 120.82(14) . . ?
C00K C00I H00I 119.6 . . ?
C00D C00J H00J 119.5 . . ?
C00K C00J C00D 120.93(14) . . ?
C00K C00J H00J 119.5 . . ?
C00I C00K H00K 120.2 . . ?
C00J C00K C00I 119.55(13) . . ?
C00J C00K H00K 120.2 . . ?
C00C C00L H00L 119.9 . . ?
C00N C00L C00C 120.16(14) . . ?
C00N C00L H00L 119.9 . . ?
C00A C00M H00M 119.8 . . ?
C00N C00M C00A 120.42(14) . . ?
C00N C00M H00M 119.8 . . ?
C00L C00N H00N 119.3 . . ?
C00M C00N C00L 121.34(14) . . ?
C00M C00N H00N 119.3 . . ?
C00G C00O H00A 109.5 . . ?
C00G C00O H00B 109.5 . . ?
C00G C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C00G C00P H00D 109.5 . . ?
C00G C00P H00G 109.5 . . ?
C00G C00P H00H 109.5 . . ?
H00D C00P H00G 109.5 . . ?
H00D C00P H00H 109.5 . . ?
H00G C00P H00H 109.5 . . ?
C003 B00Q C009 119.27(13) . 3_666 ?
C004 B00Q C003 119.23(13) . . ?
C004 B00Q C009 121.18(13) . 3_666 ?
C00H C00R H00O 109.5 . . ?
C00H C00R H00P 109.5 . . ?
C00H C00R H00Q 109.5 . . ?
H00O C00R H00P 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00H C00S H00R 109.5 . . ?
C00H C00S H00S 109.5 . . ?
C00H C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_m_dlc2077a_collection1_
_database_code_depnum_ccdc_archive 'CCDC 1546329'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_m_dlc2077a_collection1_ 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: 
Quality of the data was affected by the beam damage. 
;
_vrf_PLAT020_m_dlc2077a_collection1_ 
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.183 Report
RESPONSE: 
Quality of the data was affected by the beam damage.
;
# end Validation Reply Form

_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 B'
_chemical_formula_sum            'C30 H31 B'
_chemical_formula_weight         402.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.2839(16)
_cell_length_b                   23.623(6)
_cell_length_c                   10.9585(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.503(14)
_cell_angle_gamma                90
_cell_volume                     2403.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9880
_cell_measurement_theta_min      1.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 120.00  169
  3  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 240.00  169
  4  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0177114000
_diffrn_orient_matrix_UB_12      0.0281962000
_diffrn_orient_matrix_UB_13      -0.0060229000
_diffrn_orient_matrix_UB_21      0.0047106000
_diffrn_orient_matrix_UB_22      0.0024992000
_diffrn_orient_matrix_UB_23      0.0625576000
_diffrn_orient_matrix_UB_31      0.0718557000
_diffrn_orient_matrix_UB_32      -0.0070742000
_diffrn_orient_matrix_UB_33      -0.0020865000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2177
_reflns_number_total             4399
_reflns_odcompleteness_completeness 92.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.26
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1756P)²+1.5401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3524
_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 Ternary CH refined with riding coordinates:
 C24(H24), C21(H21), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C4(H4), C10(H10), C27(H27), C28(H28), C30(H30), C3(H3),
 C29(H29), C9(H9)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C)
;
_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
C5 C 0.0765(5) 0.4762(2) 0.3461(4) 0.0453(13) Uani 1 1 d . . . . .
C13 C 0.4336(5) 0.6436(2) 0.4616(4) 0.0457(13) Uani 1 1 d . . . . .
C15 C 0.4489(6) 0.7467(2) 0.4586(5) 0.0498(13) Uani 1 1 d . . . . .
C11 C 0.2414(5) 0.5497(2) 0.2565(4) 0.0448(12) Uani 1 1 d . . . . .
C12 C 0.3005(5) 0.6455(2) 0.3937(4) 0.0475(13) Uani 1 1 d . . . . .
C14 C 0.5036(6) 0.6941(2) 0.4916(5) 0.0492(13) Uani 1 1 d . . . . .
H14 H 0.5899 0.6925 0.5351 0.059 Uiso 1 1 calc R . . . .
C16 C 0.3194(5) 0.7478(2) 0.3881(5) 0.0483(13) Uani 1 1 d . . . . .
H16 H 0.2831 0.7824 0.3615 0.058 Uiso 1 1 calc R . . . .
C8 C 0.2533(5) 0.4921(2) 0.0283(5) 0.0482(13) Uani 1 1 d . . . . .
C2 C -0.0965(5) 0.4321(2) 0.5403(4) 0.0455(13) Uani 1 1 d . . . . .
C24 C 0.4967(6) 0.5864(2) 0.4979(5) 0.0546(14) Uani 1 1 d . . . . .
H24 H 0.4284 0.5573 0.4702 0.066 Uiso 1 1 calc R . . . .
C17 C 0.2456(5) 0.6982(2) 0.3578(4) 0.0472(13) Uani 1 1 d . . . . .
C4 C 0.0400(5) 0.4193(2) 0.3506(5) 0.0483(13) Uani 1 1 d . . . . .
H4 H 0.0756 0.3946 0.2921 0.058 Uiso 1 1 calc R . . . .
C1 C -0.0434(5) 0.4883(2) 0.5476(5) 0.0456(12) Uani 1 1 d . . . . .
C21 C 0.5242(6) 0.8019(2) 0.4912(5) 0.0512(14) Uani 1 1 d . . . . .
H21 H 0.4519 0.8321 0.4862 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3379(5) 0.5669(2) 0.1622(5) 0.0498(13) Uani 1 1 d . . . . .
H10 H 0.3949 0.5988 0.1745 0.060 Uiso 1 1 calc R . . . .
C27 C 0.2490(5) 0.4665(2) -0.0910(5) 0.0510(14) Uani 1 1 d . . . . .
H27 H 0.3174 0.4770 -0.1482 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1485(5) 0.4276(2) -0.1221(5) 0.0516(14) Uani 1 1 d . . . . .
H28 H 0.1497 0.4108 -0.1988 0.062 Uiso 1 1 calc R . . . .
C6 C 0.1578(5) 0.5000(2) 0.2401(4) 0.0462(13) Uani 1 1 d . . . . .
C30 C 0.0426(5) 0.4348(2) 0.0802(5) 0.0500(13) Uani 1 1 d . . . . .
H30 H -0.0290 0.4243 0.1346 0.060 Uiso 1 1 calc R . . . .
C7 C 0.1520(5) 0.4738(2) 0.1192(5) 0.0479(13) Uani 1 1 d . . . . .
C3 C -0.0514(5) 0.3983(2) 0.4441(5) 0.0504(14) Uani 1 1 d . . . . .
H3 H -0.0819 0.3608 0.4406 0.060 Uiso 1 1 calc R . . . .
C29 C 0.0411(6) 0.4126(2) -0.0363(5) 0.0540(14) Uani 1 1 d . . . . .
H29 H -0.0312 0.3874 -0.0591 0.065 Uiso 1 1 calc R . . . .
C9 C 0.3487(5) 0.5379(2) 0.0550(5) 0.0517(14) Uani 1 1 d . . . . .
H9 H 0.4188 0.5480 -0.0011 0.062 Uiso 1 1 calc R . . . .
C18 C 0.1074(6) 0.7011(2) 0.2792(5) 0.0519(14) Uani 1 1 d . . . . .
H18 H 0.0714 0.6623 0.2704 0.062 Uiso 1 1 calc R . . . .
C22 C 0.5866(7) 0.8025(3) 0.6224(5) 0.0628(16) Uani 1 1 d . . . . .
H22A H 0.5118 0.7936 0.6791 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.6246 0.8394 0.6404 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.6622 0.7749 0.6291 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.6405(6) 0.5752(3) 0.4320(6) 0.0644(16) Uani 1 1 d . . . . .
H25A H 0.6258 0.5783 0.3454 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.6741 0.5378 0.4515 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.7108 0.6026 0.4581 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.5152(7) 0.5792(3) 0.6380(5) 0.0665(17) Uani 1 1 d . . . . .
H26A H 0.5854 0.6057 0.6678 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.5469 0.5413 0.6557 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.4247 0.5860 0.6771 0.100 Uiso 1 1 calc GR . . . .
C19 C 0.1380(7) 0.7231(3) 0.1512(5) 0.0684(17) Uani 1 1 d . . . . .
H19A H 0.1638 0.7624 0.1554 0.103 Uiso 1 1 calc GR . . . .
H19B H 0.0535 0.7187 0.1009 0.103 Uiso 1 1 calc GR . . . .
H19C H 0.2160 0.7020 0.1166 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.6416(7) 0.8162(3) 0.3996(6) 0.0725(18) Uani 1 1 d . . . . .
H23A H 0.6013 0.8162 0.3186 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.7170 0.7885 0.4050 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.6803 0.8530 0.4176 0.109 Uiso 1 1 calc GR . . . .
C20 C -0.0123(6) 0.7358(3) 0.3391(6) 0.078(2) Uani 1 1 d . . . . .
H20A H -0.0370 0.7189 0.4158 0.116 Uiso 1 1 calc GR . . . .
H20B H -0.0956 0.7363 0.2866 0.116 Uiso 1 1 calc GR . . . .
H20C H 0.0207 0.7738 0.3524 0.116 Uiso 1 1 calc GR . . . .
B1 B 0.2153(6) 0.5882(3) 0.3687(5) 0.0469(15) 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
C5 C4 1.388(7) . ?
C5 C1 1.470(7) 3_566 ?
C5 C6 1.500(7) . ?
C13 C12 1.437(7) . ?
C13 C14 1.396(7) . ?
C13 C24 1.525(7) . ?
C15 C14 1.389(7) . ?
C15 C16 1.423(7) . ?
C15 C21 1.521(7) . ?
C11 C10 1.432(7) . ?
C11 C6 1.418(7) . ?
C11 B1 1.551(8) . ?
C12 C17 1.399(7) . ?
C12 B1 1.590(8) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.397(7) . ?
C8 C27 1.440(7) . ?
C8 C7 1.443(7) . ?
C8 C9 1.425(7) . ?
C2 C1 1.418(7) . ?
C2 C3 1.391(7) . ?
C2 B1 1.568(8) 3_566 ?
C24 H24 0.9800 . ?
C24 C25 1.546(8) . ?
C24 C26 1.553(8) . ?
C17 C18 1.541(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.425(7) . ?
C1 C5 1.470(7) 3_566 ?
C1 C1 1.435(10) 3_566 ?
C21 H21 0.9800 . ?
C21 C22 1.545(8) . ?
C21 C23 1.525(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.421(7) . ?
C6 C7 1.463(7) . ?
C30 H30 0.9300 . ?
C30 C7 1.434(7) . ?
C30 C29 1.381(7) . ?
C3 H3 0.9300 . ?
C29 H29 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.525(8) . ?
C18 C20 1.532(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 C2 1.568(8) 3_566 ?

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
C4 C5 C1 118.2(5) . 3_566 ?
C4 C5 C6 121.0(5) . . ?
C1 C5 C6 120.6(5) 3_566 . ?
C12 C13 C24 119.3(5) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 C24 121.3(5) . . ?
C14 C15 C16 117.6(5) . . ?
C14 C15 C21 122.7(5) . . ?
C16 C15 C21 119.7(5) . . ?
C10 C11 B1 120.5(5) . . ?
C6 C11 C10 119.3(5) . . ?
C6 C11 B1 119.8(5) . . ?
C13 C12 B1 119.1(5) . . ?
C17 C12 C13 118.8(5) . . ?
C17 C12 B1 121.9(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.3(5) . . ?
C15 C14 H14 118.8 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C27 C8 C7 119.2(5) . . ?
C9 C8 C27 121.2(5) . . ?
C9 C8 C7 119.5(5) . . ?
C1 C2 B1 119.8(5) . 3_566 ?
C3 C2 C1 118.3(5) . . ?
C3 C2 B1 121.6(5) . 3_566 ?
C13 C24 H24 107.1 . . ?
C13 C24 C25 111.2(5) . . ?
C13 C24 C26 113.2(5) . . ?
C25 C24 H24 107.1 . . ?
C25 C24 C26 110.8(5) . . ?
C26 C24 H24 107.1 . . ?
C12 C17 C18 119.8(5) . . ?
C16 C17 C12 120.2(5) . . ?
C16 C17 C18 119.9(5) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C2 C1 C5 120.2(5) . 3_566 ?
C2 C1 C1 121.1(6) . 3_566 ?
C1 C1 C5 118.6(6) 3_566 3_566 ?
C15 C21 H21 107.2 . . ?
C15 C21 C22 113.2(4) . . ?
C15 C21 C23 111.4(5) . . ?
C22 C21 H21 107.2 . . ?
C23 C21 H21 107.2 . . ?
C23 C21 C22 110.2(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 122.0(5) . . ?
C9 C10 H10 119.0 . . ?
C8 C27 H27 119.0 . . ?
C28 C27 C8 121.9(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(5) . . ?
C29 C28 H28 120.3 . . ?
C11 C6 C5 119.4(4) . . ?
C11 C6 C7 118.7(5) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C7 121.4(5) . . ?
C8 C7 C6 118.7(5) . . ?
C30 C7 C8 116.8(4) . . ?
C30 C7 C6 124.2(5) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C17 C18 H18 107.1 . . ?
C19 C18 C17 111.6(5) . . ?
C19 C18 H18 107.1 . . ?
C19 C18 C20 110.8(5) . . ?
C20 C18 C17 112.8(4) . . ?
C20 C18 H18 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 B1 C12 123.7(5) . . ?
C11 B1 C2 116.1(5) . 3_566 ?
C2 B1 C12 120.2(5) 3_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C4 C3 C2 -6.2(8) . . . . ?
C5 C6 C7 C8 -168.2(4) . . . . ?
C5 C6 C7 C30 18.4(8) . . . . ?
C13 C12 C17 C16 -0.1(7) . . . . ?
C13 C12 C17 C18 176.8(4) . . . . ?
C13 C12 B1 C11 -88.6(6) . . . . ?
C13 C12 B1 C2 91.7(6) . . . 3_566 ?
C15 C16 C17 C12 -1.9(8) . . . . ?
C15 C16 C17 C18 -178.8(5) . . . . ?
C11 C10 C9 C8 6.1(8) . . . . ?
C11 C6 C7 C8 12.5(7) . . . . ?
C11 C6 C7 C30 -160.9(5) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C24 C25 113.8(5) . . . . ?
C12 C13 C24 C26 -120.7(5) . . . . ?
C12 C17 C18 C19 -112.4(6) . . . . ?
C12 C17 C18 C20 122.1(6) . . . . ?
C14 C13 C12 C17 0.9(7) . . . . ?
C14 C13 C12 B1 -175.4(5) . . . . ?
C14 C13 C24 C25 -65.2(6) . . . . ?
C14 C13 C24 C26 60.2(7) . . . . ?
C14 C15 C16 C17 3.1(7) . . . . ?
C14 C15 C21 C22 -41.5(7) . . . . ?
C14 C15 C21 C23 83.4(6) . . . . ?
C16 C15 C14 C13 -2.3(7) . . . . ?
C16 C15 C21 C22 140.7(5) . . . . ?
C16 C15 C21 C23 -94.4(6) . . . . ?
C16 C17 C18 C19 64.5(6) . . . . ?
C16 C17 C18 C20 -61.0(7) . . . . ?
C8 C27 C28 C29 1.9(8) . . . . ?
C24 C13 C12 C17 -178.2(4) . . . . ?
C24 C13 C12 B1 5.5(7) . . . . ?
C24 C13 C14 C15 179.4(4) . . . . ?
C17 C12 B1 C11 95.3(6) . . . . ?
C17 C12 B1 C2 -84.4(6) . . . 3_566 ?
C4 C5 C6 C11 -155.2(5) . . . . ?
C4 C5 C6 C7 25.5(7) . . . . ?
C1 C5 C4 C3 12.1(7) 3_566 . . . ?
C1 C5 C6 C11 19.9(7) 3_566 . . . ?
C1 C5 C6 C7 -159.4(4) 3_566 . . . ?
C1 C2 C3 C4 -3.1(7) . . . . ?
C21 C15 C14 C13 179.8(5) . . . . ?
C21 C15 C16 C17 -179.0(5) . . . . ?
C10 C11 C6 C5 169.4(4) . . . . ?
C10 C11 C6 C7 -11.3(7) . . . . ?
C10 C11 B1 C12 -5.4(8) . . . . ?
C10 C11 B1 C2 174.3(4) . . . 3_566 ?
C27 C8 C7 C6 179.8(4) . . . . ?
C27 C8 C7 C30 -6.3(7) . . . . ?
C27 C8 C9 C10 170.9(5) . . . . ?
C27 C28 C29 C30 -3.5(8) . . . . ?
C6 C5 C4 C3 -172.6(5) . . . . ?
C6 C11 C10 C9 2.1(8) . . . . ?
C6 C11 B1 C12 -178.4(5) . . . . ?
C6 C11 B1 C2 1.3(7) . . . 3_566 ?
C7 C8 C27 C28 3.1(8) . . . . ?
C7 C8 C9 C10 -4.7(8) . . . . ?
C7 C30 C29 C28 0.0(8) . . . . ?
C3 C2 C1 C5 -174.0(5) . . . 3_566 ?
C3 C2 C1 C1 5.9(8) . . . 3_566 ?
C29 C30 C7 C8 4.9(7) . . . . ?
C29 C30 C7 C6 178.4(5) . . . . ?
C9 C8 C27 C28 -172.4(5) . . . . ?
C9 C8 C7 C6 -4.6(7) . . . . ?
C9 C8 C7 C30 169.3(5) . . . . ?
B1 C11 C10 C9 -171.0(5) . . . . ?
B1 C11 C6 C5 -17.5(7) . . . . ?
B1 C11 C6 C7 161.8(4) . . . . ?
B1 C12 C17 C16 176.0(5) . . . . ?
B1 C12 C17 C18 -7.0(7) . . . . ?
B1 C2 C1 C5 12.4(7) 3_566 . . 3_566 ?
B1 C2 C1 C1 -167.8(6) 3_566 . . 3_566 ?
B1 C2 C3 C4 170.5(5) 3_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.560
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# 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_shelxt_a
_database_code_depnum_ccdc_archive 'CCDC 1546328'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 B Cl'
_chemical_formula_sum            'C20 H14 B Cl'
_chemical_formula_weight         300.57
_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 0.0030 0.0020 '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'
Cl Cl 0.1420 0.1500 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.8866(3)
_cell_length_b                   10.32200(10)
_cell_length_c                   7.75280(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2871.80(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5397468955
_cell_measurement_theta_min      2.19269167671
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.996808711793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  DLS_I19
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Synchrotron '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2012
_reflns_number_total             2635
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.040
_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)+(0.0829P)²+0.2170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.06256(2) 1.12353(5) 0.52842(8) 0.0367(2) Uani 1 1 d . . . . .
C10 C 0.18792(6) 0.86605(18) 0.4101(3) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.14669(6) 0.86205(19) 0.4276(3) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.20427(6) 0.97360(18) 0.3265(3) 0.0223(5) Uani 1 1 d . . . . .
C4 C 0.12684(6) 0.7367(2) 0.4399(3) 0.0237(5) Uani 1 1 d . . . . .
C11 C 0.21140(6) 0.7720(2) 0.4820(3) 0.0233(5) Uani 1 1 d . . . . .
H11 H 0.2008 0.7011 0.5430 0.028 Uiso 1 1 calc R . . . .
C15 C 0.14243(6) 0.62346(18) 0.3757(3) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.1661 0.6272 0.3215 0.029 Uiso 1 1 calc R . . . .
C12 C 0.24982(6) 0.7807(2) 0.4658(3) 0.0234(5) Uani 1 1 d . . . . .
H12 H 0.2654 0.7165 0.5160 0.028 Uiso 1 1 calc R . . . .
C6 C 0.12770(6) 0.9777(2) 0.4377(3) 0.0246(5) Uani 1 1 d . . . . .
C13 C 0.26553(6) 0.88359(19) 0.3757(3) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.2918 0.8883 0.3608 0.030 Uiso 1 1 calc R . . . .
C14 C 0.24282(6) 0.97899(19) 0.3080(3) 0.0244(5) Uani 1 1 d . . . . .
H14 H 0.2537 1.0496 0.2477 0.029 Uiso 1 1 calc R . . . .
C3 C 0.08968(6) 0.7306(2) 0.5081(3) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.06929(6) 0.8456(2) 0.5489(3) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.12414(6) 0.5032(2) 0.3885(3) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.1353 0.4280 0.3405 0.035 Uiso 1 1 calc R . . . .
C8 C 0.17890(6) 1.08001(19) 0.2672(3) 0.0256(5) Uani 1 1 d . . . . .
H8A H 0.1675 1.0561 0.1554 0.031 Uiso 1 1 calc R . . . .
H8B H 0.1934 1.1607 0.2505 0.031 Uiso 1 1 calc R . . . .
C18 C 0.07237(7) 0.6070(2) 0.5297(3) 0.0279(5) Uani 1 1 d . . . . .
C17 C 0.09055(7) 0.4936(2) 0.4692(3) 0.0306(6) Uani 1 1 d . . . . .
H17 H 0.0793 0.4111 0.4850 0.037 Uiso 1 1 calc R . . . .
C7 C 0.14868(6) 1.1023(2) 0.4000(3) 0.0289(5) Uani 1 1 d . . . . .
H7A H 0.1310 1.1685 0.3568 0.035 Uiso 1 1 calc R . . . .
H7B H 0.1600 1.1354 0.5078 0.035 Uiso 1 1 calc R . . . .
C21 C 0.03376(6) 0.8331(2) 0.6174(3) 0.0318(5) Uani 1 1 d . . . . .
H21 H 0.0199 0.9092 0.6432 0.038 Uiso 1 1 calc R . . . .
C19 C 0.03649(6) 0.6015(2) 0.6051(3) 0.0343(6) Uani 1 1 d . . . . .
H19 H 0.0253 0.5195 0.6251 0.041 Uiso 1 1 calc R . . . .
C20 C 0.01757(6) 0.7117(2) 0.6500(3) 0.0358(6) Uani 1 1 d . . . . .
H20 H -0.0063 0.7061 0.7026 0.043 Uiso 1 1 calc R . . . .
B1 B 0.08765(7) 0.9741(2) 0.5021(3) 0.0275(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.798(3) . ?
C10 C5 1.486(3) . ?
C10 C9 1.413(3) . ?
C10 C11 1.401(3) . ?
C5 C4 1.480(3) . ?
C5 C6 1.377(3) . ?
C9 C14 1.392(3) . ?
C9 C8 1.499(3) . ?
C4 C15 1.388(3) . ?
C4 C3 1.436(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C6 C7 1.519(3) . ?
C6 B1 1.522(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C3 C2 1.430(3) . ?
C3 C18 1.428(3) . ?
C2 C21 1.387(3) . ?
C2 B1 1.525(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.513(3) . ?
C18 C17 1.420(3) . ?
C18 C19 1.415(3) . ?
C17 H17 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C20 H20 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
C9 C10 C5 118.51(17) . . ?
C11 C10 C5 122.90(18) . . ?
C11 C10 C9 118.47(19) . . ?
C4 C5 C10 120.61(17) . . ?
C6 C5 C10 118.28(18) . . ?
C6 C5 C4 121.08(19) . . ?
C10 C9 C8 117.65(18) . . ?
C14 C9 C10 119.45(18) . . ?
C14 C9 C8 122.87(18) . . ?
C15 C4 C5 121.28(19) . . ?
C15 C4 C3 118.00(18) . . ?
C3 C4 C5 120.59(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.13(19) . . ?
C12 C11 H11 119.4 . . ?
C4 C15 H15 119.0 . . ?
C4 C15 C16 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C5 C6 C7 118.56(19) . . ?
C5 C6 B1 117.71(19) . . ?
C7 C6 B1 123.49(18) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.23(19) . . ?
C13 C14 H14 119.4 . . ?
C2 C3 C4 121.37(18) . . ?
C18 C3 C4 119.09(19) . . ?
C18 C3 C2 119.5(2) . . ?
C3 C2 B1 116.63(19) . . ?
C21 C2 C3 118.6(2) . . ?
C21 C2 B1 124.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C9 C8 C7 109.75(17) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C17 C18 C3 119.9(2) . . ?
C19 C18 C3 118.7(2) . . ?
C19 C18 C17 121.4(2) . . ?
C16 C17 C18 119.88(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 C6 110.94(17) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C2 C21 H21 118.9 . . ?
C2 C21 C20 122.1(2) . . ?
C20 C21 H21 118.9 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C6 B1 Cl1 119.31(17) . . ?
C6 B1 C2 120.5(2) . . ?
C2 B1 Cl1 120.20(18) . . ?

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
C10 C5 C4 C15 -23.4(3) . . . . ?
C10 C5 C4 C3 160.94(19) . . . . ?
C10 C5 C6 C7 10.3(3) . . . . ?
C10 C5 C6 B1 -164.28(19) . . . . ?
C10 C9 C14 C13 -2.6(3) . . . . ?
C10 C9 C8 C7 39.1(2) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C5 C10 C9 C14 -179.69(18) . . . . ?
C5 C10 C9 C8 2.5(3) . . . . ?
C5 C10 C11 C12 -178.66(18) . . . . ?
C5 C4 C15 C16 179.11(19) . . . . ?
C5 C4 C3 C2 6.7(3) . . . . ?
C5 C4 C3 C18 -175.54(18) . . . . ?
C5 C6 C7 C8 31.9(3) . . . . ?
C5 C6 B1 Cl1 176.70(17) . . . . ?
C5 C6 B1 C2 -1.5(3) . . . . ?
C9 C10 C5 C4 152.90(19) . . . . ?
C9 C10 C5 C6 -29.2(3) . . . . ?
C9 C10 C11 C12 -2.7(3) . . . . ?
C9 C8 C7 C6 -55.4(2) . . . . ?
C4 C5 C6 C7 -171.78(19) . . . . ?
C4 C5 C6 B1 13.6(3) . . . . ?
C4 C15 C16 C17 -1.7(3) . . . . ?
C4 C3 C2 C21 -178.80(19) . . . . ?
C4 C3 C2 B1 5.1(3) . . . . ?
C4 C3 C18 C17 -5.8(3) . . . . ?
C4 C3 C18 C19 176.8(2) . . . . ?
C11 C10 C5 C4 -31.2(3) . . . . ?
C11 C10 C5 C6 146.7(2) . . . . ?
C11 C10 C9 C14 4.2(3) . . . . ?
C11 C10 C9 C8 -173.60(18) . . . . ?
C11 C12 C13 C14 2.2(3) . . . . ?
C15 C4 C3 C2 -169.07(19) . . . . ?
C15 C4 C3 C18 8.7(3) . . . . ?
C15 C16 C17 C18 4.8(3) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C6 C5 C4 C15 158.7(2) . . . . ?
C6 C5 C4 C3 -16.9(3) . . . . ?
C14 C9 C8 C7 -138.6(2) . . . . ?
C3 C4 C15 C16 -5.2(3) . . . . ?
C3 C2 C21 C20 0.9(3) . . . . ?
C3 C2 B1 Cl1 173.94(16) . . . . ?
C3 C2 B1 C6 -7.9(3) . . . . ?
C3 C18 C17 C16 -1.0(3) . . . . ?
C3 C18 C19 C20 3.0(3) . . . . ?
C2 C3 C18 C17 172.0(2) . . . . ?
C2 C3 C18 C19 -5.4(3) . . . . ?
C2 C21 C20 C19 -3.3(3) . . . . ?
C8 C9 C14 C13 175.12(19) . . . . ?
C18 C3 C2 C21 3.4(3) . . . . ?
C18 C3 C2 B1 -172.68(19) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C17 C18 C19 C20 -174.3(2) . . . . ?
C7 C6 B1 Cl1 2.4(3) . . . . ?
C7 C6 B1 C2 -175.8(2) . . . . ?
C21 C2 B1 Cl1 -1.9(3) . . . . ?
C21 C2 B1 C6 176.3(2) . . . . ?
C19 C18 C17 C16 176.3(2) . . . . ?
B1 C6 C7 C8 -153.8(2) . . . . ?
B1 C2 C21 C20 176.7(2) . . . . ?

_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_amji380
_database_code_depnum_ccdc_archive 'CCDC 1555383'
_audit_update_record             
;
2017-06-11 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2015/1
_chemical_name_common            ?
_chemical_name_systematic        5-BMes
_chemical_formula_moiety         'C28 H22 B N'
_chemical_formula_sum            'C28 H22 B N'
_chemical_formula_weight         383.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H20BN
_chemical_oxdiff_usercomment     'Rachel crystal'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.3745(19)
_cell_length_b                   13.741(2)
_cell_length_c                   13.0111(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.224(13)
_cell_angle_gamma                90
_cell_volume                     1994.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2920
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.950
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   89.00   1.0000   32.6500
omega____ theta____ kappa____ phi______ frames
    -       20.3370    0.0000   90.0000 142

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   90.00   1.0000   32.6500
omega____ theta____ kappa____ phi______ frames
    -       20.3370  178.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   59.00   96.00   1.0000   32.6500
omega____ theta____ kappa____ phi______ frames
    -       20.3370  178.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   93.00   1.0000   32.6500
omega____ theta____ kappa____ phi______ frames
    -       20.3370  178.0000  120.0000 38
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0495023000
_diffrn_orient_matrix_UB_12      0.0264556000
_diffrn_orient_matrix_UB_13      0.0112442000
_diffrn_orient_matrix_UB_21      -0.0397143000
_diffrn_orient_matrix_UB_22      -0.0335098000
_diffrn_orient_matrix_UB_23      -0.0302667000
_diffrn_orient_matrix_UB_31      0.0008943000
_diffrn_orient_matrix_UB_32      -0.0290623000
_diffrn_orient_matrix_UB_33      0.0453046000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2522
_reflns_number_total             4553
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.050
_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)+(0.1182P)²+0.3938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2629
_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:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00D), C00S(H00I,H00R,H00S), C00T(H00T,H00U,H00V)
;
_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
N001 N -0.0229(2) 0.8391(2) 0.37316(18) 0.0289(6) Uani 1 1 d . . . . .
C002 C 0.3000(3) 0.9773(2) 0.5436(2) 0.0237(7) Uani 1 1 d . . . . .
C003 C 0.4014(3) 0.8155(2) 0.5815(2) 0.0248(7) Uani 1 1 d . . . . .
C004 C 0.2731(3) 0.6487(2) 0.5229(2) 0.0252(7) Uani 1 1 d . . . . .
C005 C -0.0032(3) 0.9363(2) 0.3571(2) 0.0235(7) Uani 1 1 d . . . . .
C006 C 0.1940(2) 0.9319(2) 0.4758(2) 0.0229(7) Uani 1 1 d . . . . .
C007 C 0.3306(3) 0.5939(2) 0.4548(2) 0.0259(7) Uani 1 1 d . . . . .
C008 C 0.1796(3) 0.8304(2) 0.4802(2) 0.0256(7) Uani 1 1 d . . . . .
C009 C 0.5052(3) 0.9664(2) 0.6496(2) 0.0262(7) Uani 1 1 d . . . . .
C00A C 0.2009(3) 0.5989(2) 0.5826(2) 0.0279(7) Uani 1 1 d . . . . .
C00B C 0.4020(3) 0.9197(2) 0.5896(2) 0.0255(7) Uani 1 1 d . . . . .
C00C C 0.0683(3) 0.7904(2) 0.4274(2) 0.0258(7) Uani 1 1 d . . . . .
H00C H 0.0592 0.7233 0.4317 0.031 Uiso 1 1 calc R . . . .
C00D C 0.1044(2) 0.9861(2) 0.4039(2) 0.0245(7) Uani 1 1 d . . . . .
C00E C 0.1190(3) 1.0825(2) 0.3696(2) 0.0285(7) Uani 1 1 d . . . . .
H00E H 0.1893 1.1160 0.3966 0.034 Uiso 1 1 calc R . . . .
C00F C 0.5025(3) 0.7651(3) 0.6294(2) 0.0305(7) Uani 1 1 d . . . . .
H00F H 0.5022 0.6975 0.6252 0.037 Uiso 1 1 calc R . . . .
C00G C 0.3005(3) 1.0752(2) 0.5709(2) 0.0295(7) Uani 1 1 d . . . . .
H00G H 0.2315 1.1118 0.5486 0.035 Uiso 1 1 calc R . . . .
C00H C 0.6057(3) 0.8119(3) 0.6841(2) 0.0341(8) Uani 1 1 d . . . . .
H00H H 0.6733 0.7759 0.7131 0.041 Uiso 1 1 calc R . . . .
C00I C 0.2414(3) 0.4449(2) 0.5052(2) 0.0316(8) Uani 1 1 d . . . . .
C00J C -0.0921(3) 0.9858(3) 0.2859(2) 0.0305(8) Uani 1 1 d . . . . .
H00J H -0.1635 0.9540 0.2582 0.037 Uiso 1 1 calc R . . . .
C00K C 0.6058(3) 0.9105(3) 0.6942(2) 0.0321(8) Uani 1 1 d . . . . .
H00K H 0.6736 0.9414 0.7313 0.039 Uiso 1 1 calc R . . . .
C00L C 0.3152(3) 0.4935(2) 0.4490(2) 0.0304(7) Uani 1 1 d . . . . .
H00L H 0.3557 0.4578 0.4061 0.037 Uiso 1 1 calc R . . . .
C00M C 0.4011(3) 1.1205(3) 0.6305(2) 0.0336(8) Uani 1 1 d . . . . .
H00M H 0.3986 1.1866 0.6456 0.040 Uiso 1 1 calc R . . . .
C00N C 0.5034(3) 1.0681(3) 0.6669(2) 0.0357(8) Uani 1 1 d . . . . .
H00N H 0.5717 1.0994 0.7029 0.043 Uiso 1 1 calc R . . . .
C00O C 0.1852(3) 0.4985(2) 0.5720(2) 0.0304(7) Uani 1 1 d . . . . .
H00O H 0.1360 0.4668 0.6105 0.037 Uiso 1 1 calc R . . . .
C00P C 0.0323(3) 1.1275(3) 0.2980(2) 0.0338(8) Uani 1 1 d . . . . .
H00P H 0.0449 1.1905 0.2763 0.041 Uiso 1 1 calc R . . . .
C00Q C -0.0760(3) 1.0795(3) 0.2565(2) 0.0353(8) Uani 1 1 d . . . . .
H00Q H -0.1358 1.1113 0.2097 0.042 Uiso 1 1 calc R . . . .
C00R C 0.4062(3) 0.6431(2) 0.3859(2) 0.0336(8) Uani 1 1 d . . . . .
H00A H 0.3703 0.6331 0.3135 0.050 Uiso 1 1 calc GR . . . .
H00B H 0.4854 0.6158 0.3998 0.050 Uiso 1 1 calc GR . . . .
H00D H 0.4108 0.7116 0.4007 0.050 Uiso 1 1 calc GR . . . .
C00S C 0.1419(3) 0.6522(3) 0.6606(2) 0.0397(9) Uani 1 1 d . . . . .
H00I H 0.1899 0.6453 0.7295 0.060 Uiso 1 1 calc GR . . . .
H00R H 0.0638 0.6253 0.6594 0.060 Uiso 1 1 calc GR . . . .
H00S H 0.1345 0.7200 0.6423 0.060 Uiso 1 1 calc GR . . . .
C00T C 0.2210(3) 0.3359(3) 0.4929(3) 0.0456(10) Uani 1 1 d . . . . .
H00T H 0.1693 0.3228 0.4267 0.068 Uiso 1 1 calc GR . . . .
H00U H 0.1844 0.3123 0.5486 0.068 Uiso 1 1 calc GR . . . .
H00V H 0.2964 0.3037 0.4955 0.068 Uiso 1 1 calc GR . . . .
B00U B 0.2846(3) 0.7635(3) 0.5296(2) 0.0247(8) 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
N001 C005 1.378(4) . ?
N001 C00C 1.318(4) . ?
C002 C006 1.485(4) . ?
C002 C00B 1.436(4) . ?
C002 C00G 1.391(4) . ?
C003 C00B 1.435(4) . ?
C003 C00F 1.383(4) . ?
C003 B00U 1.544(4) . ?
C004 C007 1.416(4) . ?
C004 C00A 1.413(4) . ?
C004 B00U 1.583(5) . ?
C005 C00D 1.431(4) . ?
C005 C00J 1.407(4) . ?
C006 C008 1.407(4) . ?
C006 C00D 1.448(4) . ?
C007 C00L 1.391(4) . ?
C007 C00R 1.517(4) . ?
C008 C00C 1.428(4) . ?
C008 B00U 1.544(4) . ?
C009 C00B 1.429(4) . ?
C009 C00K 1.406(4) . ?
C009 C00N 1.416(5) . ?
C00A C00O 1.394(4) . ?
C00A C00S 1.511(4) . ?
C00C H00C 0.9300 . ?
C00D C00E 1.418(4) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.366(4) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.405(4) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.397(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.360(5) . ?
C00I C00L 1.386(4) . ?
C00I C00O 1.387(4) . ?
C00I C00T 1.519(5) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.365(5) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.373(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.408(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00A 0.9600 . ?
C00R H00B 0.9600 . ?
C00R H00D 0.9600 . ?
C00S H00I 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N001 C005 116.1(3) . . ?
C00B C002 C006 120.9(3) . . ?
C00G C002 C006 121.4(3) . . ?
C00G C002 C00B 117.6(3) . . ?
C00B C003 B00U 119.0(3) . . ?
C00F C003 C00B 118.4(3) . . ?
C00F C003 B00U 122.3(3) . . ?
C007 C004 B00U 121.4(2) . . ?
C00A C004 C007 118.3(3) . . ?
C00A C004 B00U 120.2(3) . . ?
N001 C005 C00D 123.3(3) . . ?
N001 C005 C00J 116.8(3) . . ?
C00J C005 C00D 119.7(3) . . ?
C008 C006 C002 118.7(3) . . ?
C008 C006 C00D 117.6(3) . . ?
C00D C006 C002 123.7(3) . . ?
C004 C007 C00R 121.1(3) . . ?
C00L C007 C004 119.5(3) . . ?
C00L C007 C00R 119.4(3) . . ?
C006 C008 C00C 117.5(3) . . ?
C006 C008 B00U 121.4(3) . . ?
C00C C008 B00U 120.9(3) . . ?
C00K C009 C00B 119.7(3) . . ?
C00K C009 C00N 120.6(3) . . ?
C00N C009 C00B 119.6(3) . . ?
C004 C00A C00S 121.0(3) . . ?
C00O C00A C004 120.2(3) . . ?
C00O C00A C00S 118.8(3) . . ?
C003 C00B C002 121.8(3) . . ?
C009 C00B C002 119.4(3) . . ?
C009 C00B C003 118.7(3) . . ?
N001 C00C C008 126.4(3) . . ?
N001 C00C H00C 116.8 . . ?
C008 C00C H00C 116.8 . . ?
C005 C00D C006 117.8(3) . . ?
C00E C00D C005 117.1(3) . . ?
C00E C00D C006 125.0(3) . . ?
C00D C00E H00E 119.2 . . ?
C00P C00E C00D 121.6(3) . . ?
C00P C00E H00E 119.2 . . ?
C003 C00F H00F 118.7 . . ?
C003 C00F C00H 122.6(3) . . ?
C00H C00F H00F 118.7 . . ?
C002 C00G H00G 118.8 . . ?
C002 C00G C00M 122.4(3) . . ?
C00M C00G H00G 118.8 . . ?
C00F C00H H00H 120.3 . . ?
C00K C00H C00F 119.3(3) . . ?
C00K C00H H00H 120.3 . . ?
C00L C00I C00O 118.4(3) . . ?
C00L C00I C00T 121.0(3) . . ?
C00O C00I C00T 120.7(3) . . ?
C005 C00J H00J 119.3 . . ?
C00Q C00J C005 121.4(3) . . ?
C00Q C00J H00J 119.3 . . ?
C009 C00K H00K 119.4 . . ?
C00H C00K C009 121.3(3) . . ?
C00H C00K H00K 119.4 . . ?
C007 C00L H00L 118.9 . . ?
C00I C00L C007 122.1(3) . . ?
C00I C00L H00L 118.9 . . ?
C00G C00M H00M 119.8 . . ?
C00N C00M C00G 120.3(3) . . ?
C00N C00M H00M 119.8 . . ?
C009 C00N H00N 120.0 . . ?
C00M C00N C009 120.0(3) . . ?
C00M C00N H00N 120.0 . . ?
C00A C00O H00O 119.3 . . ?
C00I C00O C00A 121.4(3) . . ?
C00I C00O H00O 119.3 . . ?
C00E C00P H00P 119.6 . . ?
C00E C00P C00Q 120.8(3) . . ?
C00Q C00P H00P 119.6 . . ?
C00J C00Q C00P 119.3(3) . . ?
C00J C00Q H00Q 120.3 . . ?
C00P C00Q H00Q 120.3 . . ?
C007 C00R H00A 109.5 . . ?
C007 C00R H00B 109.5 . . ?
C007 C00R H00D 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00D 109.5 . . ?
H00B C00R H00D 109.5 . . ?
C00A C00S H00I 109.5 . . ?
C00A C00S H00R 109.5 . . ?
C00A C00S H00S 109.5 . . ?
H00I C00S H00R 109.5 . . ?
H00I C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00I C00T H00T 109.5 . . ?
C00I C00T H00U 109.5 . . ?
C00I C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C003 B00U C004 122.7(3) . . ?
C003 B00U C008 115.9(3) . . ?
C008 B00U C004 121.4(3) . . ?

_olex2_date_sample_data_collection 2017-05-23
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'slow evaporation from DCM/ethyl acetate'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_amji363
_database_code_depnum_ccdc_archive 'CCDC 1538258'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        Se023
_chemical_formula_moiety         'C30 H20 B2 Cl2'
_chemical_formula_sum            'C30 H20 B2 Cl2'
_chemical_formula_weight         472.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H30B2Cl2
_chemical_oxdiff_usercomment     SE019
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+, -y+, -z+'

_cell_length_a                   7.1186(5)
_cell_length_b                   8.2556(6)
_cell_length_c                   10.1532(8)
_cell_angle_alpha                103.751(6)
_cell_angle_beta                 95.819(6)
_cell_angle_gamma                108.226(7)
_cell_volume                     540.43(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.4160
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   57.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   19.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000   90.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0243379000
_diffrn_orient_matrix_UB_12      -0.0145151000
_diffrn_orient_matrix_UB_13      -0.0668410000
_diffrn_orient_matrix_UB_21      -0.1039565000
_diffrn_orient_matrix_UB_22      -0.0408014000
_diffrn_orient_matrix_UB_23      -0.0298813000
_diffrn_orient_matrix_UB_31      -0.0044459000
_diffrn_orient_matrix_UB_32      0.0838492000
_diffrn_orient_matrix_UB_33      -0.0026013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2043
_reflns_number_total             2459
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.060
_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)+(0.0420P)²+0.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C19(H19), C30(H30), C29(H29), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl -0.13029(7) 0.24377(6) 0.62034(5) 0.02784(17) Uani 1 1 d . . . . .
C17 C 0.2388(3) 0.3764(2) 0.5240(2) 0.0189(4) Uani 1 1 d . . . . .
C22 C 0.1610(3) 0.5909(3) 0.7327(2) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.4677(3) 0.6886(2) 0.63217(19) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.3364(3) 0.9126(3) 0.7846(2) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.4035(3) 1.0516(3) 0.7253(2) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.4485 1.0308 0.6422 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4263(3) 0.5163(2) 0.53873(19) 0.0174(4) Uani 1 1 d . . . . .
C21 C 0.3194(3) 0.7267(2) 0.71668(19) 0.0187(4) Uani 1 1 d . . . . .
C18 C 0.2018(3) 0.2154(3) 0.4278(2) 0.0207(4) Uani 1 1 d . . . . .
H18 H 0.0782 0.1252 0.4144 0.025 Uiso 1 1 calc R . . . .
C25 C 0.2615(3) 0.9451(3) 0.9080(2) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.6557(3) 0.8165(3) 0.6503(2) 0.0203(4) Uani 1 1 d . . . . .
H19 H 0.6881 0.9260 0.7157 0.024 Uiso 1 1 calc R . . . .
C23 C 0.0399(3) 0.6322(3) 0.8424(2) 0.0225(4) Uani 1 1 d . . . . .
H23A H -0.0143 0.5289 0.8751 0.027 Uiso 1 1 calc R . . . .
H23B H -0.0721 0.6601 0.8032 0.027 Uiso 1 1 calc R . . . .
C30 C 0.2638(3) 1.1146(3) 0.9699(2) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.2176 1.1365 1.0525 0.032 Uiso 1 1 calc R . . . .
C24 C 0.1733(3) 0.7890(3) 0.9623(2) 0.0241(4) Uani 1 1 d . . . . .
H24A H 0.0947 0.8187 1.0308 0.029 Uiso 1 1 calc R . . . .
H24B H 0.2804 0.7588 1.0058 0.029 Uiso 1 1 calc R . . . .
C29 C 0.3339(3) 1.2528(3) 0.9111(2) 0.0286(5) Uani 1 1 d . . . . .
H29 H 0.3337 1.3657 0.9536 0.034 Uiso 1 1 calc R . . . .
C28 C 0.4038(3) 1.2201(3) 0.7887(2) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.4512 1.3117 0.7488 0.033 Uiso 1 1 calc R . . . .
B1 B 0.1020(3) 0.4110(3) 0.6272(2) 0.0203(5) 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
Cl1 B1 1.775(2) . ?
C17 C16 1.432(2) . ?
C17 C18 1.379(3) . ?
C17 B1 1.538(3) . ?
C22 C21 1.374(3) . ?
C22 C23 1.516(3) . ?
C22 B1 1.514(3) . ?
C20 C16 1.432(3) . ?
C20 C21 1.487(3) . ?
C20 C19 1.384(3) . ?
C26 C27 1.397(3) . ?
C26 C21 1.487(3) . ?
C26 C25 1.410(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C16 C16 1.427(3) 2_666 ?
C18 H18 0.9300 . ?
C18 C19 1.399(3) 2_666 ?
C25 C30 1.385(3) . ?
C25 C24 1.503(3) . ?
C19 C18 1.399(3) 2_666 ?
C19 H19 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.519(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C28 1.384(3) . ?
C28 H28 0.9300 . ?

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 C17 B1 117.13(17) . . ?
C18 C17 C16 118.18(17) . . ?
C18 C17 B1 124.41(17) . . ?
C21 C22 C23 119.16(17) . . ?
C21 C22 B1 117.16(17) . . ?
B1 C22 C23 123.27(16) . . ?
C16 C20 C21 121.29(16) . . ?
C19 C20 C16 118.43(17) . . ?
C19 C20 C21 120.11(17) . . ?
C27 C26 C21 123.17(17) . . ?
C27 C26 C25 118.70(18) . . ?
C25 C26 C21 117.81(17) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.87(19) . . ?
C28 C27 H27 119.6 . . ?
C20 C16 C17 120.31(16) . . ?
C16 C16 C17 120.0(2) 2_666 . ?
C16 C16 C20 119.7(2) 2_666 . ?
C22 C21 C20 120.93(17) . . ?
C22 C21 C26 117.99(17) . . ?
C26 C21 C20 121.08(16) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.06(17) . 2_666 ?
C19 C18 H18 119.0 2_666 . ?
C26 C25 C24 117.40(17) . . ?
C30 C25 C26 119.44(19) . . ?
C30 C25 C24 123.09(18) . . ?
C20 C19 C18 121.41(18) . 2_666 ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 2_666 . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C22 C23 C24 109.91(16) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C25 C30 H30 119.3 . . ?
C25 C30 C29 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C25 C24 C23 108.59(16) . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.39(19) . . ?
C29 C28 H28 119.8 . . ?
C17 B1 Cl1 120.55(16) . . ?
C22 B1 Cl1 119.22(15) . . ?
C22 B1 C17 120.20(17) . . ?

_shelx_SHELXL_version_number     2015/1
_olex2_date_sample_data_collection 2016-09-21
_olex2_submission_original_sample_id SE019
_olex2_submission_special_instructions 'No special instructions were received'
_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_omji259
_database_code_depnum_ccdc_archive 'CCDC 1538224'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'DLC2 032'
_chemical_formula_moiety         'C29 H23 B'
_chemical_formula_sum            'C29 H23 B'
_chemical_formula_weight         382.28
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.8982(6)
_cell_length_b                   9.9574(4)
_cell_length_c                   21.3509(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.071(3)
_cell_angle_gamma                90
_cell_volume                     4227.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    220
_cell_measurement_theta_max      27.7440
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean 10.3271
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.3799  -77.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0049  -99.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0049   57.0000 -150.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0077358000
_diffrn_orient_matrix_UB_12      -0.0516589000
_diffrn_orient_matrix_UB_13      0.0219783000
_diffrn_orient_matrix_UB_21      -0.0179482000
_diffrn_orient_matrix_UB_22      -0.0467643000
_diffrn_orient_matrix_UB_23      -0.0192378000
_diffrn_orient_matrix_UB_31      0.0298529000
_diffrn_orient_matrix_UB_32      -0.0148391000
_diffrn_orient_matrix_UB_33      -0.0158384000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4624
_reflns_number_total             8622
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.019
_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)+(0.0712P)²+0.6156P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1761
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C24(H24), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C47(H47), C53(H53), C56(H56)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C52(H52A,H52B,
 H52C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.32907(10) 0.5795(2) 0.26102(10) 0.0392(6) Uani 1 1 d . . . . .
C2 C 0.32830(11) 0.4487(3) 0.23447(11) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.3629 0.3885 0.2461 0.055 Uiso 1 1 calc R . . . .
C3 C 0.27932(12) 0.4077(3) 0.19297(12) 0.0481(6) Uani 1 1 d . . . . .
H3 H 0.2832 0.3247 0.1724 0.058 Uiso 1 1 calc R . . . .
C4 C 0.22227(11) 0.4900(3) 0.18064(10) 0.0406(6) Uani 1 1 d . . . . .
C5 C 0.16674(12) 0.4404(3) 0.14438(11) 0.0503(7) Uani 1 1 d . . . . .
H5 H 0.1701 0.3566 0.1245 0.060 Uiso 1 1 calc R . . . .
C6 C 0.10845(12) 0.5120(3) 0.13783(12) 0.0561(7) Uani 1 1 d . . . . .
H6 H 0.0722 0.4783 0.1131 0.067 Uiso 1 1 calc R . . . .
C7 C 0.10292(12) 0.6360(3) 0.16821(12) 0.0541(7) Uani 1 1 d . . . . .
H7 H 0.0621 0.6835 0.1653 0.065 Uiso 1 1 calc R . . . .
C8 C 0.15634(11) 0.6887(3) 0.20212(11) 0.0462(6) Uani 1 1 d . . . . .
H8 H 0.1514 0.7719 0.2222 0.055 Uiso 1 1 calc R . . . .
C9 C 0.21926(10) 0.6207(2) 0.20778(10) 0.0379(6) Uani 1 1 d . . . . .
C10 C 0.27722(10) 0.6705(2) 0.24366(10) 0.0370(5) Uani 1 1 d . . . . .
C11 C 0.37499(10) 0.7586(2) 0.34223(10) 0.0387(6) Uani 1 1 d . . . . .
C12 C 0.41679(11) 0.8032(3) 0.39140(11) 0.0469(6) Uani 1 1 d . . . . .
H12 H 0.4472 0.7425 0.4107 0.056 Uiso 1 1 calc R . . . .
C13 C 0.41509(12) 0.9358(3) 0.41316(12) 0.0553(7) Uani 1 1 d . . . . .
H13 H 0.4429 0.9620 0.4475 0.066 Uiso 1 1 calc R . . . .
C14 C 0.37303(12) 1.0267(3) 0.38437(12) 0.0530(7) Uani 1 1 d . . . . .
H14 H 0.3726 1.1159 0.3988 0.064 Uiso 1 1 calc R . . . .
C15 C 0.33032(11) 0.9891(3) 0.33340(12) 0.0443(6) Uani 1 1 d . . . . .
C16 C 0.29148(12) 1.0865(3) 0.29951(14) 0.0551(7) Uani 1 1 d . . . . .
H16 H 0.2911 1.1762 0.3132 0.066 Uiso 1 1 calc R . . . .
C17 C 0.25527(12) 1.0501(3) 0.24778(14) 0.0550(7) Uani 1 1 d . . . . .
H17 H 0.2320 1.1159 0.2241 0.066 Uiso 1 1 calc R . . . .
C18 C 0.25188(11) 0.9152(3) 0.22878(12) 0.0469(6) Uani 1 1 d . . . . .
H18 H 0.2268 0.8932 0.1920 0.056 Uiso 1 1 calc R . . . .
C19 C 0.28412(10) 0.8134(2) 0.26228(11) 0.0380(6) Uani 1 1 d . . . . .
C20 C 0.32884(10) 0.8525(2) 0.31331(11) 0.0380(6) Uani 1 1 d . . . . .
C21 C 0.43654(10) 0.5132(2) 0.33769(10) 0.0380(6) Uani 1 1 d . . . . .
C22 C 0.49416(10) 0.4888(2) 0.30343(11) 0.0406(6) Uani 1 1 d . . . . .
C23 C 0.50470(13) 0.5616(3) 0.24252(13) 0.0631(8) Uani 1 1 d . . . . .
H23A H 0.4660 0.5477 0.2143 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.5447 0.5271 0.2234 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.5102 0.6569 0.2507 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.54250(11) 0.3977(3) 0.32531(12) 0.0460(6) Uani 1 1 d . . . . .
H24 H 0.5807 0.3827 0.3016 0.055 Uiso 1 1 calc R . . . .
C25 C 0.53597(12) 0.3285(3) 0.38093(13) 0.0512(7) Uani 1 1 d . . . . .
C26 C 0.58917(14) 0.2293(3) 0.40400(15) 0.0781(10) Uani 1 1 d . . . . .
H26A H 0.5735 0.1385 0.3959 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.5976 0.2413 0.4487 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.6304 0.2448 0.3822 0.117 Uiso 1 1 calc GR . . . .
C27 C 0.47881(13) 0.3516(3) 0.41441(13) 0.0568(7) Uani 1 1 d . . . . .
H27 H 0.4733 0.3051 0.4522 0.068 Uiso 1 1 calc R . . . .
C28 C 0.42921(12) 0.4417(3) 0.39382(12) 0.0485(6) Uani 1 1 d . . . . .
C29 C 0.36648(14) 0.4596(4) 0.43124(14) 0.0797(10) Uani 1 1 d . . . . .
H29A H 0.3699 0.5424 0.4551 0.120 Uiso 1 1 calc GR . . . .
H29B H 0.3621 0.3844 0.4597 0.120 Uiso 1 1 calc GR . . . .
H29C H 0.3273 0.4634 0.4029 0.120 Uiso 1 1 calc GR . . . .
B1 B 0.38137(12) 0.6173(3) 0.31376(13) 0.0391(7) Uani 1 1 d . . . . .
C30 C 0.17249(10) 0.2709(2) -0.01893(10) 0.0383(6) Uani 1 1 d . . . . .
C31 C 0.17346(11) 0.1399(3) 0.00728(11) 0.0449(6) Uani 1 1 d . . . . .
H31 H 0.1386 0.0802 -0.0042 0.054 Uiso 1 1 calc R . . . .
C32 C 0.22252(12) 0.0975(3) 0.04813(11) 0.0457(6) Uani 1 1 d . . . . .
H32 H 0.2184 0.0145 0.0686 0.055 Uiso 1 1 calc R . . . .
C33 C 0.28040(10) 0.1788(2) 0.06002(10) 0.0375(6) Uani 1 1 d . . . . .
C34 C 0.33653(12) 0.1291(3) 0.09523(11) 0.0485(6) Uani 1 1 d . . . . .
H34 H 0.3339 0.0443 0.1143 0.058 Uiso 1 1 calc R . . . .
C35 C 0.39420(12) 0.2013(3) 0.10215(12) 0.0559(7) Uani 1 1 d . . . . .
H35 H 0.4309 0.1672 0.1262 0.067 Uiso 1 1 calc R . . . .
C36 C 0.39854(12) 0.3272(3) 0.07310(12) 0.0541(7) Uani 1 1 d . . . . .
H36 H 0.4389 0.3760 0.0767 0.065 Uiso 1 1 calc R . . . .
C37 C 0.34521(11) 0.3800(3) 0.03986(11) 0.0433(6) Uani 1 1 d . . . . .
H37 H 0.3497 0.4643 0.0207 0.052 Uiso 1 1 calc R . . . .
C38 C 0.28250(10) 0.3106(2) 0.03336(10) 0.0374(6) Uani 1 1 d . . . . .
C39 C 0.22440(10) 0.3615(2) -0.00135(10) 0.0352(5) Uani 1 1 d . . . . .
C40 C 0.12430(10) 0.4522(2) -0.09809(10) 0.0380(6) Uani 1 1 d . . . . .
C41 C 0.08139(11) 0.4978(3) -0.14545(11) 0.0491(7) Uani 1 1 d . . . . .
H41 H 0.0508 0.4371 -0.1645 0.059 Uiso 1 1 calc R . . . .
C42 C 0.08157(13) 0.6312(3) -0.16636(13) 0.0592(7) Uani 1 1 d . . . . .
H42 H 0.0525 0.6582 -0.1997 0.071 Uiso 1 1 calc R . . . .
C43 C 0.12430(12) 0.7214(3) -0.13796(13) 0.0571(7) Uani 1 1 d . . . . .
H43 H 0.1244 0.8110 -0.1518 0.068 Uiso 1 1 calc R . . . .
C44 C 0.16851(11) 0.6820(2) -0.08791(12) 0.0449(6) Uani 1 1 d . . . . .
C45 C 0.20816(12) 0.7784(3) -0.05470(14) 0.0587(7) Uani 1 1 d . . . . .
H45 H 0.2084 0.8683 -0.0682 0.070 Uiso 1 1 calc R . . . .
C46 C 0.24580(12) 0.7409(3) -0.00327(14) 0.0581(7) Uani 1 1 d . . . . .
H46 H 0.2696 0.8062 0.0204 0.070 Uiso 1 1 calc R . . . .
C47 C 0.24944(11) 0.6062(3) 0.01470(12) 0.0476(6) Uani 1 1 d . . . . .
H47 H 0.2751 0.5832 0.0510 0.057 Uiso 1 1 calc R . . . .
C48 C 0.21652(10) 0.5048(2) -0.01912(10) 0.0366(5) Uani 1 1 d . . . . .
C49 C 0.17092(10) 0.5455(2) -0.06881(11) 0.0384(6) Uani 1 1 d . . . . .
C50 C 0.06711(10) 0.2030(2) -0.09667(10) 0.0393(6) Uani 1 1 d . . . . .
C51 C 0.07986(11) 0.1303(2) -0.15169(11) 0.0419(6) Uani 1 1 d . . . . .
C52 C 0.14480(12) 0.1508(3) -0.18522(13) 0.0618(8) Uani 1 1 d . . . . .
H52A H 0.1532 0.2462 -0.1899 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.1412 0.1091 -0.2263 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.1816 0.1102 -0.1610 0.093 Uiso 1 1 calc GR . . . .
C53 C 0.03314(12) 0.0368(3) -0.17483(12) 0.0473(6) Uani 1 1 d . . . . .
H53 H 0.0419 -0.0096 -0.2120 0.057 Uiso 1 1 calc R . . . .
C54 C -0.02587(11) 0.0102(3) -0.14458(12) 0.0482(7) Uani 1 1 d . . . . .
C55 C -0.07576(14) -0.0931(3) -0.17026(15) 0.0742(9) Uani 1 1 d . . . . .
H55A H -0.0560 -0.1820 -0.1668 0.111 Uiso 1 1 calc GR . . . .
H55B H -0.0868 -0.0736 -0.2139 0.111 Uiso 1 1 calc GR . . . .
H55C H -0.1163 -0.0898 -0.1465 0.111 Uiso 1 1 calc GR . . . .
C56 C -0.03744(11) 0.0811(3) -0.09021(13) 0.0508(7) Uani 1 1 d . . . . .
H56 H -0.0771 0.0643 -0.0689 0.061 Uiso 1 1 calc R . . . .
C57 C 0.00746(11) 0.1759(3) -0.06606(11) 0.0455(6) Uani 1 1 d . . . . .
C58 C -0.00858(13) 0.2517(3) -0.00683(13) 0.0655(8) Uani 1 1 d . . . . .
H58A H 0.0323 0.2643 0.0186 0.098 Uiso 1 1 calc GR . . . .
H58B H -0.0407 0.2007 0.0167 0.098 Uiso 1 1 calc GR . . . .
H58C H -0.0276 0.3386 -0.0179 0.098 Uiso 1 1 calc GR . . . .
B2 B 0.12004(12) 0.3086(3) -0.07079(12) 0.0377(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(3) . ?
C1 C10 1.413(3) . ?
C1 B1 1.552(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.356(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.417(3) . ?
C4 C5 1.415(3) . ?
C4 C9 1.426(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.364(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.401(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.369(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.425(3) . ?
C9 C10 1.449(3) . ?
C10 C19 1.482(3) . ?
C11 C12 1.389(3) . ?
C11 C20 1.435(3) . ?
C11 B1 1.539(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.364(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.407(3) . ?
C15 C16 1.421(3) . ?
C15 C20 1.426(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.346(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.405(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.385(3) . ?
C19 C20 1.435(3) . ?
C21 C22 1.403(3) . ?
C21 C28 1.406(3) . ?
C21 B1 1.581(3) . ?
C22 C23 1.510(3) . ?
C22 C24 1.391(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C25 1.383(3) . ?
C25 C26 1.517(3) . ?
C25 C27 1.384(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27 0.9400 . ?
C27 C28 1.393(3) . ?
C28 C29 1.517(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.419(3) . ?
C30 C39 1.412(3) . ?
C30 B2 1.540(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.353(3) . ?
C32 H32 0.9400 . ?
C32 C33 1.423(3) . ?
C33 C34 1.413(3) . ?
C33 C38 1.431(3) . ?
C34 H34 0.9400 . ?
C34 C35 1.357(3) . ?
C35 H35 0.9400 . ?
C35 C36 1.403(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.360(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.429(3) . ?
C38 C39 1.443(3) . ?
C39 C48 1.483(3) . ?
C40 C41 1.377(3) . ?
C40 C49 1.440(3) . ?
C40 B2 1.548(4) . ?
C41 H41 0.9400 . ?
C41 C42 1.401(4) . ?
C42 H42 0.9400 . ?
C42 C43 1.364(4) . ?
C43 H43 0.9400 . ?
C43 C44 1.415(3) . ?
C44 C45 1.417(3) . ?
C44 C49 1.419(3) . ?
C45 H45 0.9400 . ?
C45 C46 1.359(4) . ?
C46 H46 0.9400 . ?
C46 C47 1.397(4) . ?
C47 H47 0.9400 . ?
C47 C48 1.391(3) . ?
C48 C49 1.430(3) . ?
C50 C51 1.411(3) . ?
C50 C57 1.402(3) . ?
C50 B2 1.574(3) . ?
C51 C52 1.513(3) . ?
C51 C53 1.394(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53 0.9400 . ?
C53 C54 1.386(3) . ?
C54 C55 1.518(3) . ?
C54 C56 1.385(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56 0.9400 . ?
C56 C57 1.387(3) . ?
C57 C58 1.516(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B1 120.6(2) . . ?
C10 C1 C2 119.1(2) . . ?
C10 C1 B1 119.9(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C9 119.8(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 C9 119.8(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 118.9(2) . . ?
C8 C9 C4 116.7(2) . . ?
C8 C9 C10 124.2(2) . . ?
C1 C10 C9 118.6(2) . . ?
C1 C10 C19 119.06(19) . . ?
C9 C10 C19 122.34(19) . . ?
C12 C11 C20 118.2(2) . . ?
C12 C11 B1 122.4(2) . . ?
C20 C11 B1 119.1(2) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.1(2) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 C20 119.4(2) . . ?
C16 C15 C20 119.5(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C10 121.8(2) . . ?
C18 C19 C20 117.1(2) . . ?
C20 C19 C10 120.9(2) . . ?
C11 C20 C19 121.3(2) . . ?
C15 C20 C11 119.1(2) . . ?
C15 C20 C19 119.5(2) . . ?
C22 C21 C28 117.9(2) . . ?
C22 C21 B1 121.1(2) . . ?
C28 C21 B1 121.0(2) . . ?
C21 C22 C23 120.5(2) . . ?
C24 C22 C21 120.4(2) . . ?
C24 C22 C23 119.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.1 . . ?
C25 C24 C22 121.9(2) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 C27 117.7(2) . . ?
C27 C25 C26 121.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 119.0 . . ?
C25 C27 C28 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C21 C28 C29 120.1(2) . . ?
C27 C28 C21 120.1(2) . . ?
C27 C28 C29 119.8(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 B1 C21 121.0(2) . . ?
C11 B1 C1 116.5(2) . . ?
C11 B1 C21 122.5(2) . . ?
C31 C30 B2 120.4(2) . . ?
C39 C30 C31 118.9(2) . . ?
C39 C30 B2 120.4(2) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.7(2) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C38 119.0(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 C38 119.9(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(2) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C39 119.50(19) . . ?
C37 C38 C33 116.3(2) . . ?
C37 C38 C39 124.1(2) . . ?
C30 C39 C38 118.5(2) . . ?
C30 C39 C48 118.51(19) . . ?
C38 C39 C48 123.02(19) . . ?
C41 C40 C49 118.6(2) . . ?
C41 C40 B2 122.7(2) . . ?
C49 C40 B2 118.4(2) . . ?
C40 C41 H41 118.7 . . ?
C40 C41 C42 122.6(2) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(2) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 C49 119.8(2) . . ?
C45 C44 C49 119.5(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(2) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C39 121.5(2) . . ?
C47 C48 C49 117.0(2) . . ?
C49 C48 C39 121.4(2) . . ?
C44 C49 C40 118.6(2) . . ?
C44 C49 C48 119.9(2) . . ?
C48 C49 C40 121.4(2) . . ?
C51 C50 B2 119.79(19) . . ?
C57 C50 C51 118.1(2) . . ?
C57 C50 B2 122.1(2) . . ?
C50 C51 C52 120.5(2) . . ?
C53 C51 C50 120.0(2) . . ?
C53 C51 C52 119.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53 119.1 . . ?
C54 C53 C51 121.9(2) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C55 121.0(3) . . ?
C56 C54 C53 117.6(2) . . ?
C56 C54 C55 121.4(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56 118.9 . . ?
C54 C56 C57 122.3(2) . . ?
C57 C56 H56 118.9 . . ?
C50 C57 C58 120.0(2) . . ?
C56 C57 C50 120.2(2) . . ?
C56 C57 C58 119.8(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C30 B2 C40 116.8(2) . . ?
C30 B2 C50 121.1(2) . . ?
C40 B2 C50 122.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -7.8(4) . . . . ?
C1 C10 C19 C18 154.3(2) . . . . ?
C1 C10 C19 C20 -20.9(3) . . . . ?
C2 C1 C10 C9 10.2(3) . . . . ?
C2 C1 C10 C19 -169.3(2) . . . . ?
C2 C1 B1 C11 -176.2(2) . . . . ?
C2 C1 B1 C21 2.0(3) . . . . ?
C2 C3 C4 C5 -171.1(2) . . . . ?
C2 C3 C4 C9 5.4(3) . . . . ?
C3 C4 C5 C6 172.5(2) . . . . ?
C3 C4 C9 C8 -169.8(2) . . . . ?
C3 C4 C9 C10 4.7(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C9 C10 C1 -12.4(3) . . . . ?
C4 C9 C10 C19 167.1(2) . . . . ?
C5 C4 C9 C8 6.7(3) . . . . ?
C5 C4 C9 C10 -178.8(2) . . . . ?
C5 C6 C7 C8 2.9(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 -4.9(3) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C1 161.7(2) . . . . ?
C8 C9 C10 C19 -18.8(3) . . . . ?
C9 C4 C5 C6 -4.0(4) . . . . ?
C9 C10 C19 C18 -25.2(3) . . . . ?
C9 C10 C19 C20 159.6(2) . . . . ?
C10 C1 C2 C3 -0.1(4) . . . . ?
C10 C1 B1 C11 -2.9(3) . . . . ?
C10 C1 B1 C21 175.3(2) . . . . ?
C10 C19 C20 C11 8.8(3) . . . . ?
C10 C19 C20 C15 -174.92(19) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C11 C20 C15 3.7(3) . . . . ?
C12 C11 C20 C19 -180.0(2) . . . . ?
C12 C11 B1 C1 177.4(2) . . . . ?
C12 C11 B1 C21 -0.8(3) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 -173.7(2) . . . . ?
C13 C14 C15 C20 2.8(4) . . . . ?
C14 C15 C16 C17 174.5(2) . . . . ?
C14 C15 C20 C11 -5.1(3) . . . . ?
C14 C15 C20 C19 178.5(2) . . . . ?
C15 C16 C17 C18 4.0(4) . . . . ?
C16 C15 C20 C11 171.5(2) . . . . ?
C16 C15 C20 C19 -4.9(3) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C10 176.7(2) . . . . ?
C17 C18 C19 C20 -7.9(3) . . . . ?
C18 C19 C20 C11 -166.7(2) . . . . ?
C18 C19 C20 C15 9.7(3) . . . . ?
C20 C11 C12 C13 0.0(3) . . . . ?
C20 C11 B1 C1 -8.9(3) . . . . ?
C20 C11 B1 C21 172.9(2) . . . . ?
C20 C15 C16 C17 -2.0(4) . . . . ?
C21 C22 C24 C25 0.0(4) . . . . ?
C22 C21 C28 C27 1.1(4) . . . . ?
C22 C21 C28 C29 -177.3(2) . . . . ?
C22 C21 B1 C1 78.5(3) . . . . ?
C22 C21 B1 C11 -103.4(3) . . . . ?
C22 C24 C25 C26 179.9(2) . . . . ?
C22 C24 C25 C27 0.7(4) . . . . ?
C23 C22 C24 C25 179.6(2) . . . . ?
C24 C25 C27 C28 -0.4(4) . . . . ?
C25 C27 C28 C21 -0.5(4) . . . . ?
C25 C27 C28 C29 177.9(3) . . . . ?
C26 C25 C27 C28 -179.6(3) . . . . ?
C28 C21 C22 C23 179.5(2) . . . . ?
C28 C21 C22 C24 -0.8(3) . . . . ?
C28 C21 B1 C1 -101.2(3) . . . . ?
C28 C21 B1 C11 76.9(3) . . . . ?
B1 C1 C2 C3 173.2(2) . . . . ?
B1 C1 C10 C9 -163.1(2) . . . . ?
B1 C1 C10 C19 17.3(3) . . . . ?
B1 C11 C12 C13 173.8(2) . . . . ?
B1 C11 C20 C15 -170.3(2) . . . . ?
B1 C11 C20 C19 6.1(3) . . . . ?
B1 C21 C22 C23 -0.1(3) . . . . ?
B1 C21 C22 C24 179.5(2) . . . . ?
B1 C21 C28 C27 -179.2(2) . . . . ?
B1 C21 C28 C29 2.4(4) . . . . ?
C30 C31 C32 C33 -8.3(4) . . . . ?
C30 C39 C48 C47 154.9(2) . . . . ?
C30 C39 C48 C49 -20.4(3) . . . . ?
C31 C30 C39 C38 11.1(3) . . . . ?
C31 C30 C39 C48 -168.6(2) . . . . ?
C31 C30 B2 C40 -178.0(2) . . . . ?
C31 C30 B2 C50 -0.9(3) . . . . ?
C31 C32 C33 C34 -170.8(2) . . . . ?
C31 C32 C33 C38 6.4(3) . . . . ?
C32 C33 C34 C35 174.1(2) . . . . ?
C32 C33 C38 C37 -171.8(2) . . . . ?
C32 C33 C38 C39 4.1(3) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C33 C38 C39 C30 -12.8(3) . . . . ?
C33 C38 C39 C48 166.9(2) . . . . ?
C34 C33 C38 C37 5.4(3) . . . . ?
C34 C33 C38 C39 -178.6(2) . . . . ?
C34 C35 C36 C37 2.1(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C33 -4.2(3) . . . . ?
C36 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C30 162.8(2) . . . . ?
C37 C38 C39 C48 -17.5(3) . . . . ?
C38 C33 C34 C35 -3.1(4) . . . . ?
C38 C39 C48 C47 -24.8(3) . . . . ?
C38 C39 C48 C49 160.0(2) . . . . ?
C39 C30 C31 C32 -0.6(4) . . . . ?
C39 C30 B2 C40 -4.5(3) . . . . ?
C39 C30 B2 C50 172.6(2) . . . . ?
C39 C48 C49 C40 8.4(3) . . . . ?
C39 C48 C49 C44 -175.0(2) . . . . ?
C40 C41 C42 C43 -1.9(4) . . . . ?
C41 C40 C49 C44 3.0(3) . . . . ?
C41 C40 C49 C48 179.6(2) . . . . ?
C41 C40 B2 C30 178.7(2) . . . . ?
C41 C40 B2 C50 1.6(3) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -174.0(2) . . . . ?
C42 C43 C44 C49 3.0(4) . . . . ?
C43 C44 C45 C46 174.1(2) . . . . ?
C43 C44 C49 C40 -4.6(3) . . . . ?
C43 C44 C49 C48 178.7(2) . . . . ?
C44 C45 C46 C47 4.5(4) . . . . ?
C45 C44 C49 C40 172.5(2) . . . . ?
C45 C44 C49 C48 -4.2(3) . . . . ?
C45 C46 C47 C48 1.3(4) . . . . ?
C46 C47 C48 C39 176.3(2) . . . . ?
C46 C47 C48 C49 -8.3(3) . . . . ?
C47 C48 C49 C40 -167.0(2) . . . . ?
C47 C48 C49 C44 9.6(3) . . . . ?
C49 C40 C41 C42 0.3(4) . . . . ?
C49 C40 B2 C30 -7.2(3) . . . . ?
C49 C40 B2 C50 175.65(19) . . . . ?
C49 C44 C45 C46 -2.9(4) . . . . ?
C50 C51 C53 C54 -1.2(4) . . . . ?
C51 C50 C57 C56 -0.6(3) . . . . ?
C51 C50 C57 C58 -179.8(2) . . . . ?
C51 C50 B2 C30 -96.1(3) . . . . ?
C51 C50 B2 C40 80.9(3) . . . . ?
C51 C53 C54 C55 -179.4(2) . . . . ?
C51 C53 C54 C56 0.5(4) . . . . ?
C52 C51 C53 C54 177.4(2) . . . . ?
C53 C54 C56 C57 0.2(4) . . . . ?
C54 C56 C57 C50 -0.1(4) . . . . ?
C54 C56 C57 C58 179.1(2) . . . . ?
C55 C54 C56 C57 -179.9(2) . . . . ?
C57 C50 C51 C52 -177.3(2) . . . . ?
C57 C50 C51 C53 1.3(3) . . . . ?
C57 C50 B2 C30 82.6(3) . . . . ?
C57 C50 B2 C40 -100.4(3) . . . . ?
B2 C30 C31 C32 173.0(2) . . . . ?
B2 C30 C39 C38 -162.5(2) . . . . ?
B2 C30 C39 C48 17.8(3) . . . . ?
B2 C40 C41 C42 174.4(2) . . . . ?
B2 C40 C49 C44 -171.4(2) . . . . ?
B2 C40 C49 C48 5.3(3) . . . . ?
B2 C50 C51 C52 1.4(3) . . . . ?
B2 C50 C51 C53 -180.0(2) . . . . ?
B2 C50 C57 C56 -179.3(2) . . . . ?
B2 C50 C57 C58 1.4(4) . . . . ?

_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_omji262
_database_code_depnum_ccdc_archive 'CCDC 1538386'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        SE001
_chemical_formula_moiety         'C48 H42 B2'
_chemical_formula_sum            'C48 H42 B2'
_chemical_formula_weight         640.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H42B2
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                   18.2145(10)
_cell_length_b                   11.8265(8)
_cell_length_c                   16.5516(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.452(5)
_cell_angle_gamma                90
_cell_volume                     3526.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3640
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.223
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1636
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   40.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5361  -77.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   60.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.0049   37.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   29.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.0049  -99.0000 -150.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0058275000
_diffrn_orient_matrix_UB_12      0.0575590000
_diffrn_orient_matrix_UB_13      0.0092181000
_diffrn_orient_matrix_UB_21      -0.0346642000
_diffrn_orient_matrix_UB_22      -0.0142913000
_diffrn_orient_matrix_UB_23      0.0119750000
_diffrn_orient_matrix_UB_31      0.0177058000
_diffrn_orient_matrix_UB_32      -0.0088615000
_diffrn_orient_matrix_UB_33      0.0406230000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             4040
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.028
_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)+(0.0524P)²+3.9191P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C8(H8), C22(H22), C7(H7), C19(H19), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C10 C 0.07990(10) 0.29311(18) 0.01566(11) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.34982(10) 0.15584(18) 0.09848(11) 0.0224(5) Uani 1 1 d . . . . .
H15 H 0.3923 0.1200 0.1244 0.027 Uiso 1 1 calc R . . . .
C13 C 0.22020(10) 0.20594(17) 0.10011(11) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.28622(10) 0.15793(18) 0.13664(11) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.2883 0.1260 0.1883 0.026 Uiso 1 1 calc R . . . .
C1 C 0.08209(10) 0.26960(19) 0.09695(11) 0.0236(5) Uani 1 1 d . . . . .
C16 C 0.15392(10) 0.17553(18) 0.23668(11) 0.0211(4) Uani 1 1 d . . . . .
C12 C 0.21766(10) 0.24937(18) 0.01947(11) 0.0195(4) Uani 1 1 d . . . . .
B1 B 0.15200(12) 0.2171(2) 0.14543(13) 0.0217(5) Uani 1 1 d . . . . .
C11 C 0.14885(10) 0.29402(18) -0.02284(11) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.00673(10) 0.31956(18) -0.03368(11) 0.0231(5) Uani 1 1 d . . . . .
C4 C -0.04735(11) 0.37211(18) 0.00642(12) 0.0238(5) Uani 1 1 d . . . . .
C3 C -0.02953(11) 0.3908(2) 0.09717(12) 0.0287(5) Uani 1 1 d . . . . .
H3A H -0.0751 0.4001 0.1203 0.034 Uiso 1 1 calc R . . . .
H3B H -0.0001 0.4590 0.1081 0.034 Uiso 1 1 calc R . . . .
C8 C -0.01277(11) 0.28887(19) -0.11583(12) 0.0266(5) Uani 1 1 d . . . . .
H8 H 0.0208 0.2483 -0.1418 0.032 Uiso 1 1 calc R . . . .
C20 C 0.15722(11) 0.1045(2) 0.40028(12) 0.0294(5) Uani 1 1 d . . . . .
C22 C 0.12868(12) 0.0344(2) 0.33528(12) 0.0310(5) Uani 1 1 d . . . . .
H22 H 0.1112 -0.0371 0.3462 0.037 Uiso 1 1 calc R . . . .
C17 C 0.18312(10) 0.24641(19) 0.30215(11) 0.0230(5) Uani 1 1 d . . . . .
C7 C -0.08152(11) 0.3181(2) -0.15921(13) 0.0312(5) Uani 1 1 d . . . . .
H7 H -0.0933 0.2982 -0.2139 0.037 Uiso 1 1 calc R . . . .
C19 C 0.18386(11) 0.2095(2) 0.38218(12) 0.0271(5) Uani 1 1 d . . . . .
H19 H 0.2029 0.2571 0.4249 0.032 Uiso 1 1 calc R . . . .
C6 C -0.13224(11) 0.3768(2) -0.12098(13) 0.0317(5) Uani 1 1 d . . . . .
H6 H -0.1773 0.3993 -0.1505 0.038 Uiso 1 1 calc R . . . .
C5 C -0.11571(11) 0.4020(2) -0.03812(12) 0.0281(5) Uani 1 1 d . . . . .
H5 H -0.1506 0.4393 -0.0121 0.034 Uiso 1 1 calc R . . . .
C2 C 0.01328(11) 0.2901(2) 0.13582(12) 0.0309(5) Uani 1 1 d . . . . .
H2A H 0.0273 0.3036 0.1938 0.037 Uiso 1 1 calc R . . . .
H2B H -0.0181 0.2234 0.1292 0.037 Uiso 1 1 calc R . . . .
C18 C 0.21173(13) 0.3619(2) 0.28522(13) 0.0365(6) Uani 1 1 d . . . . .
H18A H 0.2530 0.3547 0.2555 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.2275 0.4002 0.3359 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.1730 0.4046 0.2534 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.09119(14) -0.0067(2) 0.18611(13) 0.0371(6) Uani 1 1 d . . . . .
H24A H 0.0512 0.0325 0.1535 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.0724 -0.0737 0.2087 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.1279 -0.0273 0.1527 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.12581(11) 0.06926(19) 0.25437(12) 0.0265(5) Uani 1 1 d . . . . .
C21 C 0.15764(15) 0.0674(2) 0.48734(13) 0.0469(7) Uani 1 1 d . . . . .
H21A H 0.1187 0.0133 0.4897 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.1498 0.1317 0.5204 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.2046 0.0334 0.5075 0.070 Uiso 1 1 calc GR . . . .


_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
C10 C1 1.369(3) . ?
C10 C11 1.489(3) . ?
C10 C9 1.490(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.399(3) . ?
C15 C11 1.389(3) 7 ?
C13 C14 1.386(3) . ?
C13 C12 1.425(3) . ?
C13 B1 1.548(3) . ?
C14 H14 0.9300 . ?
C1 B1 1.533(3) . ?
C1 C2 1.510(3) . ?
C16 B1 1.584(3) . ?
C16 C17 1.411(3) . ?
C16 C23 1.404(3) . ?
C12 C12 1.424(4) 7 ?
C12 C11 1.443(3) . ?
C11 C15 1.389(3) 7 ?
C9 C4 1.410(3) . ?
C9 C8 1.402(3) . ?
C4 C3 1.506(3) . ?
C4 C5 1.396(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.513(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(3) . ?
C20 C22 1.397(3) . ?
C20 C19 1.382(3) . ?
C20 C21 1.505(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(3) . ?
C17 C19 1.393(3) . ?
C17 C18 1.503(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(3) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.393(3) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.507(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C10 C11 121.15(16) . . ?
C1 C10 C9 118.42(16) . . ?
C11 C10 C9 120.43(16) . . ?
C14 C15 H15 119.2 . . ?
C11 C15 H15 119.2 7 . ?
C11 C15 C14 121.66(18) 7 . ?
C14 C13 C12 117.60(17) . . ?
C14 C13 B1 122.01(17) . . ?
C12 C13 B1 120.35(17) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.24(17) . . ?
C13 C14 H14 118.9 . . ?
C10 C1 B1 119.92(17) . . ?
C10 C1 C2 118.69(17) . . ?
C2 C1 B1 121.30(17) . . ?
C17 C16 B1 120.08(19) . . ?
C23 C16 B1 121.26(18) . . ?
C23 C16 C17 118.65(18) . . ?
C13 C12 C11 119.54(16) . . ?
C12 C12 C13 120.8(2) 7 . ?
C12 C12 C11 119.6(2) 7 . ?
C13 B1 C16 121.93(17) . . ?
C1 B1 C13 116.41(17) . . ?
C1 B1 C16 121.66(17) . . ?
C15 C11 C10 121.07(17) 7 . ?
C15 C11 C12 117.70(17) 7 . ?
C12 C11 C10 121.11(17) . . ?
C4 C9 C10 117.70(17) . . ?
C8 C9 C10 123.77(18) . . ?
C8 C9 C4 118.41(18) . . ?
C9 C4 C3 118.11(17) . . ?
C5 C4 C9 119.58(18) . . ?
C5 C4 C3 122.28(18) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C4 C3 C2 109.16(18) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C22 C20 C21 120.9(2) . . ?
C19 C20 C22 117.98(18) . . ?
C19 C20 C21 121.1(2) . . ?
C20 C22 H22 119.3 . . ?
C23 C22 C20 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C16 C17 C18 119.91(18) . . ?
C19 C17 C16 119.6(2) . . ?
C19 C17 C18 120.45(19) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C20 C19 C17 122.20(19) . . ?
C20 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.78(19) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C2 C3 110.76(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C16 C23 C24 120.16(18) . . ?
C22 C23 C16 120.10(19) . . ?
C22 C23 C24 119.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 B1 C13 6.6(3) . . . . ?
C10 C1 B1 C16 -172.9(2) . . . . ?
C10 C1 C2 C3 -33.4(3) . . . . ?
C10 C9 C4 C3 -4.0(3) . . . . ?
C10 C9 C4 C5 177.72(19) . . . . ?
C10 C9 C8 C7 -178.6(2) . . . . ?
C13 C12 C11 C10 -1.4(3) . . . . ?
C13 C12 C11 C15 174.69(19) . . . 7 ?
C14 C13 C12 C12 -4.5(3) . . . 7 ?
C14 C13 C12 C11 176.33(19) . . . . ?
C14 C13 B1 C1 -178.74(19) . . . . ?
C14 C13 B1 C16 0.7(3) . . . . ?
C1 C10 C11 C15 -163.9(2) . . . 7 ?
C1 C10 C11 C12 12.1(3) . . . . ?
C1 C10 C9 C4 30.2(3) . . . . ?
C1 C10 C9 C8 -145.6(2) . . . . ?
C16 C17 C19 C20 0.5(3) . . . . ?
C12 C13 C14 C15 2.9(3) . . . . ?
C12 C13 B1 C1 3.7(3) . . . . ?
C12 C13 B1 C16 -176.84(19) . . . . ?
C12 C12 C11 C10 179.4(2) 7 . . . ?
C12 C12 C11 C15 -4.5(3) 7 . . 7 ?
B1 C13 C14 C15 -174.7(2) . . . . ?
B1 C13 C12 C12 173.2(2) . . . 7 ?
B1 C13 C12 C11 -6.0(3) . . . . ?
B1 C1 C2 C3 150.1(2) . . . . ?
B1 C16 C17 C19 179.36(18) . . . . ?
B1 C16 C17 C18 0.6(3) . . . . ?
B1 C16 C23 C22 179.52(19) . . . . ?
B1 C16 C23 C24 -1.6(3) . . . . ?
C11 C10 C1 B1 -14.3(3) . . . . ?
C11 C10 C1 C2 169.2(2) . . . . ?
C11 C10 C9 C4 -148.9(2) . . . . ?
C11 C10 C9 C8 35.3(3) . . . . ?
C11 C15 C14 C13 2.6(3) 7 . . . ?
C9 C10 C1 B1 166.6(2) . . . . ?
C9 C10 C1 C2 -9.9(3) . . . . ?
C9 C10 C11 C15 15.3(3) . . . 7 ?
C9 C10 C11 C12 -168.76(19) . . . . ?
C9 C4 C3 C2 -38.2(3) . . . . ?
C9 C4 C5 C6 2.5(3) . . . . ?
C9 C8 C7 C6 -1.0(3) . . . . ?
C4 C9 C8 C7 5.6(3) . . . . ?
C4 C3 C2 C1 56.0(2) . . . . ?
C3 C4 C5 C6 -175.7(2) . . . . ?
C8 C9 C4 C3 172.0(2) . . . . ?
C8 C9 C4 C5 -6.2(3) . . . . ?
C8 C7 C6 C5 -2.9(3) . . . . ?
C20 C22 C23 C16 1.9(3) . . . . ?
C20 C22 C23 C24 -177.0(2) . . . . ?
C22 C20 C19 C17 -0.2(3) . . . . ?
C17 C16 B1 C13 83.6(3) . . . . ?
C17 C16 B1 C1 -96.9(2) . . . . ?
C17 C16 C23 C22 -1.5(3) . . . . ?
C17 C16 C23 C24 177.37(19) . . . . ?
C7 C6 C5 C4 2.1(3) . . . . ?
C19 C20 C22 C23 -1.0(3) . . . . ?
C5 C4 C3 C2 140.0(2) . . . . ?
C2 C1 B1 C13 -177.0(2) . . . . ?
C2 C1 B1 C16 3.5(3) . . . . ?
C18 C17 C19 C20 179.2(2) . . . . ?
C23 C16 B1 C13 -97.4(2) . . . . ?
C23 C16 B1 C1 82.0(3) . . . . ?
C23 C16 C17 C19 0.4(3) . . . . ?
C23 C16 C17 C18 -178.35(19) . . . . ?
C21 C20 C22 C23 177.9(2) . . . . ?
C21 C20 C19 C17 -179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', 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_lmji1
_database_code_depnum_ccdc_archive 'CCDC 1553723'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2015/1
_chemical_name_common            ?
_chemical_name_systematic        4-BMes
_chemical_formula_moiety         'C35 H30 B N O2 S'
_chemical_formula_sum            'C35 H30 B N O2 S'
_chemical_formula_weight         539.47
_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'
N N 0.0061 0.0033 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.7785(4)
_cell_length_b                   10.2018(2)
_cell_length_c                   20.9277(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.461(4)
_cell_angle_gamma                90
_cell_volume                     2790.33(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.7210
_cell_measurement_theta_min      2.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_recrystallization_method 
'Crystallised by slow evaporation of hexane'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24784
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.176
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -21.00   1.00    1.00    --   16.40  46.00 146.00   45
  2  ω    -33.00  -7.00   1.00    1.00    --   16.40  60.00-180.00   26
  3  ω     52.00  94.00   1.00    1.00    --   16.40  60.00-180.00   42
  4  ω    -70.00  33.00   1.00    1.00    --   16.40  29.00  90.00  103
  5  ω     40.00  85.00   1.00    1.00    --   16.40  29.00  90.00   45
  6  ω    -73.00 104.00   1.00    1.00    --   16.40  14.00-120.00  177
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437809000
_diffrn_orient_matrix_UB_12      -0.0267148000
_diffrn_orient_matrix_UB_13      -0.0243105000
_diffrn_orient_matrix_UB_21      -0.0082907000
_diffrn_orient_matrix_UB_22      -0.0415793000
_diffrn_orient_matrix_UB_23      0.0249514000
_diffrn_orient_matrix_UB_31      -0.0309876000
_diffrn_orient_matrix_UB_32      0.0489190000
_diffrn_orient_matrix_UB_33      0.0078880000
_diffrn_oxdiff_ac3_digest_frames 
;
019f701d9aa6e00ac8751fa7373df8a2e4004383a2b
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01283b9901f157be82c26dd4f8fbdafda4c589
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5338
_reflns_number_total             6670
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+1.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C5(H5), C13(H13), C15(H15), C14(H14), C22(H22), C19(H19), C18(H18),
 C17(H17), C6(H6), C8(H8), C24(H24), C7(H7), C33(H33), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,
 H35C)
;
_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
S1 S 0.83324(3) 0.50387(4) 0.56219(2) 0.03077(12) Uani 1 1 d . . . . .
O1 O 0.83145(10) 0.44555(13) 0.62404(7) 0.0411(3) Uani 1 1 d . . . . .
O2 O 0.88088(10) 0.43626(12) 0.52025(7) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.71185(11) 0.52508(13) 0.51620(7) 0.0302(3) Uani 1 1 d . . . . .
C3 C 0.67579(12) 0.77527(15) 0.45927(8) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.72335(12) 0.94734(15) 0.38788(8) 0.0270(3) Uani 1 1 d . . . . .
C10 C 0.70128(12) 0.91228(14) 0.44840(8) 0.0271(3) Uani 1 1 d . . . . .
C16 C 0.75193(12) 1.07890(15) 0.37951(8) 0.0301(3) Uani 1 1 d . . . . .
C2 C 0.69229(13) 0.67649(15) 0.41984(8) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.72083(12) 0.85235(15) 0.33746(8) 0.0281(3) Uani 1 1 d . . . . .
C20 C 0.69632(12) 0.59579(15) 0.29729(8) 0.0284(3) Uani 1 1 d . . . . .
C4 C 0.63260(12) 0.73965(15) 0.51356(8) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.65322(12) 0.61380(15) 0.54264(8) 0.0292(3) Uani 1 1 d . . . . .
C25 C 0.59888(13) 0.55992(16) 0.25437(8) 0.0314(3) Uani 1 1 d . . . . .
C29 C 0.88737(12) 0.66111(16) 0.58164(8) 0.0307(3) Uani 1 1 d . . . . .
C34 C 0.93854(13) 0.71933(17) 0.54169(9) 0.0353(4) Uani 1 1 d . . . . .
H34 H 0.9492 0.6737 0.5060 0.042 Uiso 1 1 calc R . . . .
C5 C 0.56651(13) 0.81968(17) 0.53467(9) 0.0335(4) Uani 1 1 d . . . . .
H5 H 0.5477 0.9007 0.5142 0.040 Uiso 1 1 calc R . . . .
C13 C 0.74228(13) 0.89246(17) 0.28001(8) 0.0335(4) Uani 1 1 d . . . . .
H13 H 0.7396 0.8312 0.2466 0.040 Uiso 1 1 calc R . . . .
C21 C 0.78242(13) 0.53160(16) 0.29022(9) 0.0330(4) Uani 1 1 d . . . . .
C15 C 0.77313(14) 1.11308(17) 0.31979(9) 0.0365(4) Uani 1 1 d . . . . .
H15 H 0.7910 1.1990 0.3138 0.044 Uiso 1 1 calc R . . . .
C14 C 0.76792(14) 1.02262(18) 0.27078(9) 0.0373(4) Uani 1 1 d . . . . .
H14 H 0.7813 1.0470 0.2316 0.045 Uiso 1 1 calc R . . . .
C23 C 0.67406(15) 0.40157(16) 0.19750(8) 0.0356(4) Uani 1 1 d . . . . .
C22 C 0.76950(15) 0.43569(16) 0.24024(9) 0.0361(4) Uani 1 1 d . . . . .
H22 H 0.8269 0.3938 0.2357 0.043 Uiso 1 1 calc R . . . .
C19 C 0.71500(13) 1.00668(15) 0.49824(8) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.7044 0.9840 0.5386 0.038 Uiso 1 1 calc R . . . .
C18 C 0.74462(14) 1.13598(16) 0.48942(9) 0.0356(4) Uani 1 1 d . . . . .
H18 H 0.7529 1.1972 0.5237 0.043 Uiso 1 1 calc R . . . .
C17 C 0.76121(14) 1.17163(16) 0.43119(9) 0.0358(4) Uani 1 1 d . . . . .
H17 H 0.7788 1.2578 0.4253 0.043 Uiso 1 1 calc R . . . .
C6 C 0.52833(14) 0.78100(18) 0.58555(9) 0.0380(4) Uani 1 1 d . . . . .
H6 H 0.4847 0.8361 0.5990 0.046 Uiso 1 1 calc R . . . .
C8 C 0.61586(13) 0.57564(17) 0.59385(9) 0.0361(4) Uani 1 1 d . . . . .
H8 H 0.6315 0.4931 0.6132 0.043 Uiso 1 1 calc R . . . .
C24 C 0.58947(14) 0.46359(16) 0.20562(9) 0.0347(4) Uani 1 1 d . . . . .
H24 H 0.5246 0.4403 0.1778 0.042 Uiso 1 1 calc R . . . .
C1 C 0.68505(14) 0.53742(16) 0.44238(8) 0.0339(4) Uani 1 1 d . . . . .
H1A H 0.6158 0.5058 0.4216 0.041 Uiso 1 1 calc R . . . .
H1B H 0.7306 0.4824 0.4269 0.041 Uiso 1 1 calc R . . . .
C7 C 0.55527(14) 0.66035(18) 0.61625(9) 0.0388(4) Uani 1 1 d . . . . .
H7 H 0.5326 0.6362 0.6520 0.047 Uiso 1 1 calc R . . . .
C33 C 0.97362(14) 0.84709(18) 0.55587(10) 0.0426(4) Uani 1 1 d . . . . .
H33 H 1.0088 0.8862 0.5296 0.051 Uiso 1 1 calc R . . . .
C32 C 0.95746(14) 0.91743(18) 0.60805(11) 0.0441(5) Uani 1 1 d . . . . .
C30 C 0.87362(15) 0.7284(2) 0.63573(10) 0.0431(4) Uani 1 1 d . . . . .
H30 H 0.8413 0.6881 0.6634 0.052 Uiso 1 1 calc R . . . .
C28 C 0.50458(14) 0.6250(2) 0.26066(10) 0.0434(4) Uani 1 1 d . . . . .
H28A H 0.5068 0.6242 0.3070 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.4450 0.5784 0.2339 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.5016 0.7139 0.2451 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.90850(16) 0.8561(2) 0.64815(11) 0.0502(5) Uani 1 1 d . . . . .
H31 H 0.8988 0.9015 0.6842 0.060 Uiso 1 1 calc R . . . .
C26 C 0.88797(15) 0.5642(2) 0.33683(12) 0.0518(5) Uani 1 1 d . . . . .
H26A H 0.9001 0.6565 0.3348 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.9381 0.5164 0.3232 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.8928 0.5405 0.3821 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.66127(19) 0.29878(18) 0.14389(10) 0.0497(5) Uani 1 1 d . . . . .
H27A H 0.7274 0.2713 0.1428 0.075 Uiso 1 1 calc GR . . . .
H27B H 0.6229 0.3346 0.1009 0.075 Uiso 1 1 calc GR . . . .
H27C H 0.6254 0.2248 0.1538 0.075 Uiso 1 1 calc GR . . . .
B1 B 0.70542(14) 0.70664(17) 0.35134(9) 0.0281(4) Uani 1 1 d . . . . .
C35 C 0.99060(17) 1.0594(2) 0.62009(14) 0.0619(6) Uani 1 1 d . . . . .
H35A H 1.0522 1.0723 0.6088 0.093 Uiso 1 1 calc GR . . . .
H35B H 1.0029 1.0808 0.6667 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.9376 1.1151 0.5925 0.093 Uiso 1 1 calc GR . . . .


_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
S1 O1 1.4319(13) . ?
S1 O2 1.4288(12) . ?
S1 N1 1.6586(15) . ?
S1 C29 1.7616(17) . ?
N1 C9 1.436(2) . ?
N1 C1 1.476(2) . ?
C3 C10 1.476(2) . ?
C3 C2 1.366(2) . ?
C3 C4 1.485(2) . ?
C11 C10 1.438(2) . ?
C11 C16 1.425(2) . ?
C11 C12 1.425(2) . ?
C10 C19 1.388(2) . ?
C16 C15 1.414(2) . ?
C16 C17 1.412(2) . ?
C2 C1 1.508(2) . ?
C2 B1 1.532(2) . ?
C12 C13 1.388(2) . ?
C12 B1 1.542(2) . ?
C20 C25 1.407(2) . ?
C20 C21 1.403(2) . ?
C20 B1 1.576(2) . ?
C4 C9 1.411(2) . ?
C4 C5 1.395(2) . ?
C9 C8 1.383(2) . ?
C25 C24 1.393(2) . ?
C25 C28 1.502(2) . ?
C29 C34 1.387(2) . ?
C29 C30 1.387(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.403(2) . ?
C21 C22 1.402(2) . ?
C21 C26 1.509(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.365(3) . ?
C14 H14 0.9300 . ?
C23 C22 1.380(3) . ?
C23 C24 1.383(3) . ?
C23 C27 1.505(2) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.410(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.359(2) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(3) . ?
C24 H24 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.383(3) . ?
C32 C31 1.382(3) . ?
C32 C35 1.516(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.01(7) . . ?
O1 S1 C29 107.26(8) . . ?
O2 S1 O1 119.83(8) . . ?
O2 S1 N1 106.36(8) . . ?
O2 S1 C29 109.78(7) . . ?
N1 S1 C29 106.90(7) . . ?
C9 N1 S1 116.47(11) . . ?
C9 N1 C1 111.40(13) . . ?
C1 N1 S1 119.38(11) . . ?
C10 C3 C4 121.47(14) . . ?
C2 C3 C10 120.81(14) . . ?
C2 C3 C4 117.72(14) . . ?
C16 C11 C10 119.08(14) . . ?
C12 C11 C10 121.38(14) . . ?
C12 C11 C16 119.50(14) . . ?
C11 C10 C3 119.87(14) . . ?
C19 C10 C3 121.58(14) . . ?
C19 C10 C11 118.22(14) . . ?
C15 C16 C11 118.89(15) . . ?
C17 C16 C11 119.90(15) . . ?
C17 C16 C15 121.19(15) . . ?
C3 C2 C1 117.69(14) . . ?
C3 C2 B1 120.57(14) . . ?
C1 C2 B1 121.38(14) . . ?
C11 C12 B1 119.24(14) . . ?
C13 C12 C11 118.63(15) . . ?
C13 C12 B1 121.82(15) . . ?
C25 C20 B1 119.20(14) . . ?
C21 C20 C25 118.62(15) . . ?
C21 C20 B1 122.19(15) . . ?
C9 C4 C3 118.56(14) . . ?
C5 C4 C3 123.99(14) . . ?
C5 C4 C9 117.30(14) . . ?
C4 C9 N1 117.94(14) . . ?
C8 C9 N1 120.92(14) . . ?
C8 C9 C4 121.11(15) . . ?
C20 C25 C28 120.42(15) . . ?
C24 C25 C20 120.00(16) . . ?
C24 C25 C28 119.58(16) . . ?
C34 C29 S1 120.64(13) . . ?
C34 C29 C30 120.48(16) . . ?
C30 C29 S1 118.81(13) . . ?
C29 C34 H34 120.6 . . ?
C29 C34 C33 118.82(16) . . ?
C33 C34 H34 120.6 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.42(16) . . ?
C6 C5 H5 119.3 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.04(16) . . ?
C14 C13 H13 119.0 . . ?
C20 C21 C26 120.18(16) . . ?
C22 C21 C20 119.50(16) . . ?
C22 C21 C26 120.31(16) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.41(16) . . ?
C14 C15 H15 119.3 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.48(16) . . ?
C15 C14 H14 120.3 . . ?
C22 C23 C24 118.16(15) . . ?
C22 C23 C27 121.43(17) . . ?
C24 C23 C27 120.40(18) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.96(16) . . ?
C23 C22 H22 119.0 . . ?
C10 C19 H19 119.1 . . ?
C10 C19 C18 121.80(15) . . ?
C18 C19 H19 119.1 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.38(16) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.50(15) . . ?
C18 C17 H17 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.91(16) . . ?
C7 C6 H6 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.97(16) . . ?
C7 C8 H8 120.0 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.74(17) . . ?
C23 C24 H24 119.1 . . ?
N1 C1 C2 112.85(13) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.03(16) . . ?
C8 C7 H7 120.0 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.57(17) . . ?
C32 C33 H33 119.2 . . ?
C33 C32 C35 120.8(2) . . ?
C31 C32 C33 118.45(17) . . ?
C31 C32 C35 120.74(19) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.32(18) . . ?
C31 C30 H30 120.3 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C30 121.29(18) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 B1 C12 115.72(14) . . ?
C2 B1 C20 121.42(14) . . ?
C12 B1 C20 122.74(14) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_exptl_crystal_preparation       ', Luminescent'
