# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_limh_211103_auto
_database_code_depnum_ccdc_archive 'CCDC 2144922'
loop_
_audit_author_name
_audit_author_address
'Leifeng Wang'
;School of Pharmaceutical Sciences (Shenzhen), Sun Yat Sen University, Gongchang Road, Shenzhen
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 B2 N2 O4'
_chemical_formula_sum            'C30 H38 B2 N2 O4'
_chemical_formula_weight         512.24
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_cell_length_a                   15.0763(3)
_cell_length_b                   9.9694(2)
_cell_length_c                   19.4363(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.775(2)
_cell_angle_gamma                90
_cell_volume                     2837.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9470
_cell_measurement_theta_min      3.3720
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.15
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.464
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 117.00   0.50    0.50    --  105.51  61.00 -90.00   54
  2  ω    138.00 164.00   0.50    0.50    --  105.51  61.00 -90.00   52
  3  ω     89.00 172.00   0.50    0.50    --  105.51  30.00-120.00  166
  4  ω    109.00 134.00   0.50    0.50    --  105.51  26.00-170.00   50
  5  ω     29.00 118.00   0.50    0.05    --   45.81  26.00-170.00  178
  6  ω    -25.00   9.00   0.50    0.05    --   45.81 -19.00-120.00   68
  7  ω     38.00  68.00   0.50    0.50    --  105.51 -61.00-150.00   60
  8  ω     66.00 103.00   0.50    0.50    --  105.51 -77.00  60.00   74
  9  ω     36.00  71.00   0.50    0.50    --  105.51 -61.00 150.00   70
 10  ω    118.00 166.00   0.50    0.50    --  105.51 125.00  90.00   96
 11  ω     82.00 113.00   0.50    0.50    --  105.51 125.00  90.00   62
 12  ω      0.00  26.00   0.50    0.05    --   45.81 -26.00  26.00   52
 13  ω   -104.00 -42.00   0.50    0.05    --  -45.81 -26.00  26.00  124
 14  ω    -64.00 -27.00   0.50    0.50    -- -100.00  61.00-180.00   74
 15  ω    -69.00 -29.00   0.50    0.50    -- -100.00  61.00 -30.00   80
 16  ω    -67.00 -29.00   0.50    0.50    -- -100.00  61.00 -60.00   76
 17  ω    -69.00 -43.00   0.50    0.50    -- -100.00  61.00   0.00   52
 18  ω    -65.00 -28.00   0.50    0.50    -- -100.00  61.00 120.00   74
 19  ω    -62.00 -29.00   0.50    0.50    -- -100.00  61.00 150.00   66
 20  ω    -99.00 -71.00   0.50    0.50    -- -100.00  77.00   0.00   56
 21  ω   -175.00 -83.00   0.50    0.50    -- -100.00 -26.00  26.00  184
 22  ω    -17.00   9.00   0.50    0.05    --  -45.81  26.00-170.00   52
 23  ω    -39.00  28.00   0.50    0.05    --  -45.81  38.00 -30.00  134
 24  ω     44.00 100.00   0.50    0.50    --  105.51 -94.00-120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014967000
_diffrn_orient_matrix_UB_12      0.0157564000
_diffrn_orient_matrix_UB_13      0.0785250000
_diffrn_orient_matrix_UB_21      0.0992096000
_diffrn_orient_matrix_UB_22      -0.0510721000
_diffrn_orient_matrix_UB_23      0.0221404000
_diffrn_orient_matrix_UB_31      0.0350402000
_diffrn_orient_matrix_UB_32      0.1450297000
_diffrn_orient_matrix_UB_33      -0.0008341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4674
_reflns_number_total             5671
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.055
_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)+(0.0715P)²+0.6506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1438
_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:
 C1(H1), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C18(H18), C13(H13), C8(H8), C3(H3), C15(H15), C6(H6),
 C17(H17), C4(H4), C16(H16), C5(H5)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C36(H36A,
 H36B,H36C)
;
_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
O22 O 0.57420(7) 0.30597(11) 0.55809(6) 0.0199(2) Uani 1 1 d . . . . .
O34 O 0.74024(7) 0.55784(11) 0.44218(6) 0.0201(2) Uani 1 1 d . . . . .
O25 O 0.67043(7) 0.12996(11) 0.54902(6) 0.0200(2) Uani 1 1 d . . . . .
O31 O 0.83775(7) 0.49752(11) 0.54800(6) 0.0216(3) Uani 1 1 d . . . . .
N10 N 0.79266(8) 0.32364(13) 0.45772(7) 0.0175(3) Uani 1 1 d . . . . .
N11 N 0.60381(8) 0.25882(13) 0.44136(7) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.73808(10) 0.27986(15) 0.38846(8) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.712311 0.360480 0.360034 0.020 Uiso 1 1 calc R U . . .
C2 C 0.79706(10) 0.20313(15) 0.34934(8) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.65731(10) 0.18797(14) 0.39866(8) 0.0163(3) Uani 1 1 d . . . . .
H20 H 0.683710 0.105130 0.424660 0.020 Uiso 1 1 calc R U . . .
C9 C 0.85004(10) 0.22640(16) 0.49729(8) 0.0197(3) Uani 1 1 d . . . . .
H9 H 0.868922 0.236118 0.547271 0.024 Uiso 1 1 calc R U . . .
C7 C 0.86133(10) 0.11341(16) 0.38959(9) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.53844(10) 0.35059(15) 0.40619(9) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.518585 0.419749 0.432630 0.023 Uiso 1 1 calc R U . . .
C18 C 0.61732(10) 0.03355(15) 0.29194(9) 0.0201(3) Uani 1 1 d . . . . .
H18 H 0.664816 -0.025462 0.314570 0.024 Uiso 1 1 calc R U . . .
C19 C 0.59864(10) 0.14736(15) 0.32748(8) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.50308(10) 0.34360(16) 0.33622(9) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.462495 0.411513 0.313203 0.025 Uiso 1 1 calc R U . . .
C24 C 0.64534(11) 0.11421(16) 0.61671(8) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.87899(10) 0.12012(16) 0.46657(9) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.910861 0.049474 0.494806 0.025 Uiso 1 1 calc R U . . .
C14 C 0.52645(10) 0.23262(15) 0.29526(8) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.78468(11) 0.21063(17) 0.27621(9) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.742908 0.273639 0.249682 0.027 Uiso 1 1 calc R U . . .
C15 C 0.47692(11) 0.20348(17) 0.22612(9) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.428646 0.261232 0.203456 0.029 Uiso 1 1 calc R U . . .
C23 C 0.61222(10) 0.25772(16) 0.63005(8) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.83389(12) 0.64377(16) 0.54721(9) 0.0256(4) Uani 1 1 d . . . . .
C6 C 0.90897(11) 0.02845(18) 0.35389(10) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.951657 -0.033881 0.380012 0.033 Uiso 1 1 calc R U . . .
C17 C 0.56723(11) 0.00525(17) 0.22366(9) 0.0255(3) Uani 1 1 d . . . . .
H17 H 0.580465 -0.072583 0.199718 0.031 Uiso 1 1 calc R U . . .
C4 C 0.83378(12) 0.12534(18) 0.24179(10) 0.0292(4) Uani 1 1 d . . . . .
H4 H 0.825378 0.130027 0.191835 0.035 Uiso 1 1 calc R U . . .
C28 C 0.53761(12) 0.26198(18) 0.67063(9) 0.0272(4) Uani 1 1 d . . . . .
H28A H 0.517225 0.354774 0.673263 0.041 Uiso 1 1 calc R U . . .
H28B H 0.561571 0.227206 0.718626 0.041 Uiso 1 1 calc R U . . .
H28C H 0.485933 0.206694 0.646161 0.041 Uiso 1 1 calc R U . . .
C33 C 0.74452(11) 0.67145(16) 0.49017(9) 0.0250(3) Uani 1 1 d . . . . .
C16 C 0.49734(12) 0.09204(18) 0.19052(9) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.463815 0.074445 0.143472 0.035 Uiso 1 1 calc R U . . .
C5 C 0.89471(12) 0.03400(19) 0.28084(11) 0.0317(4) Uani 1 1 d . . . . .
H5 H 0.927024 -0.025391 0.257337 0.038 Uiso 1 1 calc R U . . .
C27 C 0.69036(13) 0.35189(18) 0.66348(10) 0.0296(4) Uani 1 1 d . . . . .
H27A H 0.738028 0.346872 0.636980 0.044 Uiso 1 1 calc R U . . .
H27B H 0.715889 0.325269 0.712756 0.044 Uiso 1 1 calc R U . . .
H27C H 0.667372 0.444031 0.662170 0.044 Uiso 1 1 calc R U . . .
C29 C 0.56937(13) 0.01088(17) 0.60571(10) 0.0300(4) Uani 1 1 d . . . . .
H29A H 0.515594 0.045188 0.571462 0.045 Uiso 1 1 calc R U . . .
H29B H 0.553526 -0.006881 0.650922 0.045 Uiso 1 1 calc R U . . .
H29C H 0.589915 -0.072410 0.587656 0.045 Uiso 1 1 calc R U . . .
C26 C 0.72833(13) 0.0654(2) 0.67139(10) 0.0324(4) Uani 1 1 d . . . . .
H26A H 0.743558 -0.025904 0.659499 0.049 Uiso 1 1 calc R U . . .
H26B H 0.714958 0.065662 0.718321 0.049 Uiso 1 1 calc R U . . .
H26C H 0.780134 0.124993 0.671686 0.049 Uiso 1 1 calc R U . . .
B21 B 0.61681(11) 0.23306(17) 0.51505(9) 0.0177(3) Uani 1 1 d . . . . .
B30 B 0.78957(11) 0.45737(17) 0.48211(9) 0.0178(3) Uani 1 1 d . . . . .
C38 C 0.66002(13) 0.66149(19) 0.52031(11) 0.0325(4) Uani 1 1 d . . . . .
H38A H 0.605018 0.663032 0.481434 0.049 Uiso 1 1 calc R U . . .
H38B H 0.658791 0.737547 0.552008 0.049 Uiso 1 1 calc R U . . .
H38C H 0.662025 0.577489 0.546824 0.049 Uiso 1 1 calc R U . . .
C35 C 0.74284(14) 0.80031(18) 0.44932(12) 0.0365(4) Uani 1 1 d . . . . .
H35A H 0.791272 0.798514 0.423477 0.055 Uiso 1 1 calc R U . . .
H35B H 0.752720 0.876260 0.482278 0.055 Uiso 1 1 calc R U . . .
H35C H 0.683443 0.809940 0.415646 0.055 Uiso 1 1 calc R U . . .
C37 C 0.83673(15) 0.6943(2) 0.62047(11) 0.0408(5) Uani 1 1 d . . . . .
H37A H 0.786292 0.654652 0.637345 0.061 Uiso 1 1 calc R U . . .
H37B H 0.830782 0.792166 0.619467 0.061 Uiso 1 1 calc R U . . .
H37C H 0.894951 0.668901 0.652411 0.061 Uiso 1 1 calc R U . . .
C36 C 0.91954(13) 0.6898(2) 0.52393(14) 0.0412(5) Uani 1 1 d . . . . .
H36A H 0.974060 0.653510 0.556540 0.062 Uiso 1 1 calc R U . . .
H36B H 0.922439 0.788044 0.524529 0.062 Uiso 1 1 calc R U . . .
H36C H 0.916743 0.657333 0.475875 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O22 C23 1.4610(19) . ?
O22 B21 1.377(2) . ?
O34 C33 1.459(2) . ?
O34 B30 1.373(2) . ?
O25 C24 1.4614(18) . ?
O25 B21 1.375(2) . ?
O31 C32 1.4591(19) . ?
O31 B30 1.373(2) . ?
N10 C1 1.4670(19) . ?
N10 C9 1.401(2) . ?
N10 B30 1.419(2) . ?
N11 C20 1.4687(18) . ?
N11 C12 1.398(2) . ?
N11 B21 1.422(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.509(2) . ?
C1 C20 1.5736(19) . ?
C2 C7 1.411(2) . ?
C2 C3 1.391(2) . ?
C20 H20 1.0000 . ?
C20 C19 1.509(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.339(2) . ?
C7 C8 1.457(2) . ?
C7 C6 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.339(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C17 1.391(2) . ?
C19 C14 1.405(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.455(2) . ?
C24 C23 1.557(2) . ?
C24 C29 1.517(2) . ?
C24 C26 1.516(2) . ?
C8 H8 0.9500 . ?
C14 C15 1.404(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C23 C28 1.521(2) . ?
C23 C27 1.525(2) . ?
C32 C33 1.552(2) . ?
C32 C37 1.501(3) . ?
C32 C36 1.537(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C38 1.527(2) . ?
C33 C35 1.507(2) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
B21 O22 C23 105.91(11) . . ?
B30 O34 C33 105.64(12) . . ?
B21 O25 C24 105.30(11) . . ?
B30 O31 C32 105.70(12) . . ?
C9 N10 C1 115.85(12) . . ?
C9 N10 B30 122.11(13) . . ?
B30 N10 C1 122.01(13) . . ?
C12 N11 C20 117.16(12) . . ?
C12 N11 B21 121.52(13) . . ?
B21 N11 C20 121.31(13) . . ?
N10 C1 H1 109.1 . . ?
N10 C1 C2 110.13(12) . . ?
N10 C1 C20 109.84(12) . . ?
C2 C1 H1 109.1 . . ?
C2 C1 C20 109.57(12) . . ?
C20 C1 H1 109.1 . . ?
C7 C2 C1 116.83(14) . . ?
C3 C2 C1 122.41(14) . . ?
C3 C2 C7 120.54(14) . . ?
N11 C20 C1 109.68(12) . . ?
N11 C20 H20 108.5 . . ?
N11 C20 C19 111.47(12) . . ?
C1 C20 H20 108.5 . . ?
C19 C20 C1 110.06(12) . . ?
C19 C20 H20 108.5 . . ?
N10 C9 H9 119.1 . . ?
C8 C9 N10 121.79(14) . . ?
C8 C9 H9 119.1 . . ?
C2 C7 C8 118.27(14) . . ?
C6 C7 C2 118.38(15) . . ?
C6 C7 C8 123.22(15) . . ?
N11 C12 H12 119.1 . . ?
C13 C12 N11 121.76(14) . . ?
C13 C12 H12 119.1 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.74(15) . . ?
C18 C19 C20 122.01(13) . . ?
C18 C19 C14 119.91(14) . . ?
C14 C19 C20 117.98(13) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.37(14) . . ?
C14 C13 H13 119.8 . . ?
O25 C24 C23 102.31(11) . . ?
O25 C24 C29 107.14(13) . . ?
O25 C24 C26 108.55(12) . . ?
C29 C24 C23 112.71(13) . . ?
C26 C24 C23 114.95(14) . . ?
C26 C24 C29 110.51(15) . . ?
C9 C8 C7 119.65(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C19 C14 C13 118.62(14) . . ?
C15 C14 C19 118.73(15) . . ?
C15 C14 C13 122.58(14) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.92(16) . . ?
C4 C3 H3 120.0 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.97(15) . . ?
C16 C15 H15 119.5 . . ?
O22 C23 C24 102.21(12) . . ?
O22 C23 C28 108.50(13) . . ?
O22 C23 C27 106.99(13) . . ?
C28 C23 C24 114.72(13) . . ?
C28 C23 C27 110.71(14) . . ?
C27 C23 C24 112.99(13) . . ?
O31 C32 C33 102.17(12) . . ?
O31 C32 C37 109.45(15) . . ?
O31 C32 C36 105.52(14) . . ?
C37 C32 C33 116.21(15) . . ?
C37 C32 C36 110.06(17) . . ?
C36 C32 C33 112.58(16) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.80(17) . . ?
C5 C6 H6 119.6 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.53(16) . . ?
C16 C17 H17 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.70(16) . . ?
C5 C4 H4 120.1 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O34 C33 C32 102.55(12) . . ?
O34 C33 C38 106.31(13) . . ?
O34 C33 C35 109.41(15) . . ?
C38 C33 C32 112.09(15) . . ?
C35 C33 C32 115.50(15) . . ?
C35 C33 C38 110.28(15) . . ?
C15 C16 C17 120.06(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.58(15) . . ?
C4 C5 H5 119.7 . . ?
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 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
O22 B21 N11 122.96(14) . . ?
O25 B21 O22 114.13(14) . . ?
O25 B21 N11 122.87(14) . . ?
O34 B30 O31 114.19(14) . . ?
O34 B30 N10 123.58(14) . . ?
O31 B30 N10 122.22(14) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O25 C24 C23 O22 31.34(14) . . . . ?
O25 C24 C23 C28 148.53(13) . . . . ?
O25 C24 C23 C27 -83.28(15) . . . . ?
O31 C32 C33 O34 -30.84(16) . . . . ?
O31 C32 C33 C38 82.80(16) . . . . ?
O31 C32 C33 C35 -149.75(15) . . . . ?
N10 C1 C2 C7 40.54(17) . . . . ?
N10 C1 C2 C3 -144.68(14) . . . . ?
N10 C1 C20 N11 54.66(15) . . . . ?
N10 C1 C20 C19 177.64(11) . . . . ?
N10 C9 C8 C7 8.6(2) . . . . ?
N11 C20 C19 C18 -149.79(13) . . . . ?
N11 C20 C19 C14 33.91(18) . . . . ?
N11 C12 C13 C14 5.1(2) . . . . ?
C1 N10 C9 C8 23.2(2) . . . . ?
C1 N10 B30 O34 -3.9(2) . . . . ?
C1 N10 B30 O31 177.38(13) . . . . ?
C1 C2 C7 C8 -11.89(19) . . . . ?
C1 C2 C7 C6 172.04(14) . . . . ?
C1 C2 C3 C4 -172.26(14) . . . . ?
C1 C20 C19 C18 88.29(16) . . . . ?
C1 C20 C19 C14 -88.01(15) . . . . ?
C2 C1 C20 N11 175.76(12) . . . . ?
C2 C1 C20 C19 -61.25(15) . . . . ?
C2 C7 C8 C9 -14.1(2) . . . . ?
C2 C7 C6 C5 1.2(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C20 N11 C12 C13 22.4(2) . . . . ?
C20 N11 B21 O22 173.82(13) . . . . ?
C20 N11 B21 O25 -8.6(2) . . . . ?
C20 C1 C2 C7 -80.40(16) . . . . ?
C20 C1 C2 C3 94.39(16) . . . . ?
C20 C19 C14 C13 -9.4(2) . . . . ?
C20 C19 C14 C15 173.74(13) . . . . ?
C9 N10 C1 C2 -46.17(16) . . . . ?
C9 N10 C1 C20 74.60(15) . . . . ?
C9 N10 B30 O34 174.15(13) . . . . ?
C9 N10 B30 O31 -4.6(2) . . . . ?
C7 C2 C3 C4 2.3(2) . . . . ?
C7 C6 C5 C4 0.9(3) . . . . ?
C12 N11 C20 C1 81.78(15) . . . . ?
C12 N11 C20 C19 -40.37(17) . . . . ?
C12 N11 B21 O22 -7.4(2) . . . . ?
C12 N11 B21 O25 170.09(14) . . . . ?
C12 C13 C14 C19 -11.5(2) . . . . ?
C12 C13 C14 C15 165.31(15) . . . . ?
C18 C19 C14 C13 174.26(13) . . . . ?
C18 C19 C14 C15 -2.6(2) . . . . ?
C18 C17 C16 C15 -1.5(3) . . . . ?
C19 C18 C17 C16 -0.1(2) . . . . ?
C19 C14 C15 C16 1.1(2) . . . . ?
C13 C14 C15 C16 -175.69(15) . . . . ?
C24 O25 B21 O22 13.46(17) . . . . ?
C24 O25 B21 N11 -164.27(14) . . . . ?
C8 C7 C6 C5 -174.63(15) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C3 C2 C7 C8 173.22(14) . . . . ?
C3 C2 C7 C6 -2.8(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C23 O22 B21 O25 7.82(17) . . . . ?
C23 O22 B21 N11 -174.45(14) . . . . ?
C32 O31 B30 O34 -11.37(17) . . . . ?
C32 O31 B30 N10 167.50(14) . . . . ?
C6 C7 C8 C9 161.79(15) . . . . ?
C17 C18 C19 C20 -174.06(14) . . . . ?
C17 C18 C19 C14 2.2(2) . . . . ?
C33 O34 B30 O31 -9.56(17) . . . . ?
C33 O34 B30 N10 171.58(14) . . . . ?
C29 C24 C23 O22 -83.39(15) . . . . ?
C29 C24 C23 C28 33.81(19) . . . . ?
C29 C24 C23 C27 161.99(14) . . . . ?
C26 C24 C23 O22 148.77(13) . . . . ?
C26 C24 C23 C28 -94.04(17) . . . . ?
C26 C24 C23 C27 34.15(19) . . . . ?
B21 O22 C23 C24 -24.04(14) . . . . ?
B21 O22 C23 C28 -145.61(13) . . . . ?
B21 O22 C23 C27 94.91(14) . . . . ?
B21 O25 C24 C23 -27.22(15) . . . . ?
B21 O25 C24 C29 91.51(15) . . . . ?
B21 O25 C24 C26 -149.14(14) . . . . ?
B21 N11 C20 C1 -99.43(15) . . . . ?
B21 N11 C20 C19 138.43(14) . . . . ?
B21 N11 C12 C13 -156.44(15) . . . . ?
B30 O34 C33 C32 24.76(15) . . . . ?
B30 O34 C33 C38 -93.05(15) . . . . ?
B30 O34 C33 C35 147.87(14) . . . . ?
B30 O31 C32 C33 25.71(16) . . . . ?
B30 O31 C32 C37 149.44(15) . . . . ?
B30 O31 C32 C36 -92.17(16) . . . . ?
B30 N10 C1 C2 131.95(14) . . . . ?
B30 N10 C1 C20 -107.28(15) . . . . ?
B30 N10 C9 C8 -154.90(15) . . . . ?
C37 C32 C33 O34 -149.90(15) . . . . ?
C37 C32 C33 C38 -36.3(2) . . . . ?
C37 C32 C33 C35 91.2(2) . . . . ?
C36 C32 C33 O34 81.88(16) . . . . ?
C36 C32 C33 C38 -164.49(15) . . . . ?
C36 C32 C33 C35 -37.0(2) . . . . ?

_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 3.173
_oxdiff_exptl_absorpt_empirical_full_min 0.348
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ??????????????'
