# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2402467'
loop_
_audit_author_name
_audit_author_address
'Quanwei Li'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1MeCz-BO
_chemical_formula_moiety         'C52 H34 B N O2'
_chemical_formula_sum            'C52 H34 B N O2'
_chemical_formula_weight         715.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.7393(2)
_cell_length_b                   24.5507(5)
_cell_length_c                   30.8103(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7366.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7030
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -38.00   0.50    0.35    -- -105.00  61.00 120.00   54
  2  ω    -69.00 -42.00   0.50    0.35    -- -105.00  61.00 -30.00   54
  3  ω    -71.00 -46.00   0.50    0.35    -- -105.00  61.00   0.00   50
  4  ω    -71.00 -46.00   0.50    0.35    -- -105.00  61.00  30.00   50
  5  ω    -59.00 -32.00   0.50    0.35    -- -105.00  61.00  90.00   54
  6  ω    -27.00   6.00   0.50    0.06    --  -46.65  23.00 103.00   66
  7  ω    -61.00 -34.00   0.50    0.35    -- -105.00  61.00 -60.00   54
  8  ω    -68.00 -34.00   0.50    0.35    -- -105.00  61.00-120.00   68
  9  ω    -70.00 -32.00   0.50    0.35    -- -105.00  61.00-180.00   76
 10  ω    -24.00  43.00   0.50    0.06    --   46.65 -38.00-180.00  134
 11  ω    -25.00   0.00   0.50    0.06    --   46.65 -19.00-180.00   50
 12  ω    -22.00  27.00   0.50    0.06    --   46.65 -23.00 -61.00   98
 13  ω    -21.00  28.00   0.50    0.06    --   46.65 -38.00 150.00   98
 14  ω     78.00 110.00   0.50    0.35    --  113.25-125.00 -90.00   64
 15  ω     42.00  69.00   0.50    0.35    --  113.25 -61.00-180.00   54
 16  ω     42.00 104.00   0.50    0.35    --  113.25 -95.00-180.00  124
 17  ω     47.00  74.00   0.50    0.35    --  113.25-125.00 -90.00   54
 18  ω     43.00 105.00   0.50    0.35    --  113.25 -77.00  60.00  124
 19  ω     48.00  90.00   0.50    0.35    --  113.25 -77.00 120.00   84
 20  ω     99.00 136.00   0.50    0.35    --  113.25  23.00 103.00   74
 21  ω    128.00 160.00   0.50    0.35    --  113.25  45.00  30.00   64
 22  ω    100.00 154.00   0.50    0.35    --  113.25  61.00-180.00  108
 23  ω     56.00 122.00   0.50    0.06    --   46.65  23.00 103.00  132
 24  ω   -119.00 -38.00   0.50    0.06    --  -46.65 -23.00 -61.00  162
 25  ω   -171.00 -96.00   0.50    0.35    -- -105.00 -23.00 -61.00  150
 26  ω   -169.00 -87.00   0.50    0.35    -- -105.00 -15.00   0.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426715000
_diffrn_orient_matrix_UB_12      -0.0422781000
_diffrn_orient_matrix_UB_13      0.0343466000
_diffrn_orient_matrix_UB_21      0.0150028000
_diffrn_orient_matrix_UB_22      0.0457283000
_diffrn_orient_matrix_UB_23      0.0339603000
_diffrn_orient_matrix_UB_31      -0.1516046000
_diffrn_orient_matrix_UB_32      -0.0073799000
_diffrn_orient_matrix_UB_33      0.0130100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4946
_reflns_number_total             6507
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.072
_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)+(0.0564P)²+3.7001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1528
_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:
 C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C17(H17), C19(H19),
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48),
 C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C37(H37a,H37b,H37c)
;
_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
O1 O 0.5724(2) 0.20101(8) 0.44750(6) 0.0587(5) Uani 1 1 d . . . . .
O2 O 0.5408(2) 0.22675(7) 0.29309(6) 0.0602(5) Uani 1 1 d . . . . .
N1 N 0.36233(19) 0.33722(8) 0.36864(7) 0.0440(5) Uani 1 1 d . . . . .
C1 C 0.2647(3) 0.00681(12) 0.46472(11) 0.0707(8) Uani 1 1 d . . . . .
H1A H 0.167926 0.014144 0.465429 0.106 Uiso 1 1 calc R U . . .
H1B H 0.292230 -0.009637 0.491619 0.106 Uiso 1 1 calc R U . . .
H1C H 0.284737 -0.017547 0.441185 0.106 Uiso 1 1 calc R U . . .
C2 C 0.3421(3) 0.05941(11) 0.45834(9) 0.0540(6) Uani 1 1 d . . . . .
C3 C 0.3993(3) 0.08596(14) 0.49365(10) 0.0722(9) Uani 1 1 d . . . . .
H3 H 0.386971 0.071555 0.521291 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4737(3) 0.13298(13) 0.48878(10) 0.0725(9) Uani 1 1 d . . . . .
H4 H 0.511384 0.150269 0.512850 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4920(3) 0.15441(10) 0.44766(8) 0.0501(6) Uani 1 1 d . . . . .
C6 C 0.4347(2) 0.13084(9) 0.41047(8) 0.0427(5) Uani 1 1 d . . . . .
C7 C 0.3598(2) 0.08231(10) 0.41813(9) 0.0474(6) Uani 1 1 d . . . . .
H7 H 0.320129 0.064908 0.394425 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4108(2) 0.14764(10) 0.31953(8) 0.0464(6) Uani 1 1 d . . . . .
C9 C 0.3187(3) 0.10651(11) 0.30585(9) 0.0522(6) Uani 1 1 d . . . . .
H9 H 0.289773 0.081187 0.326350 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2691(3) 0.10147(12) 0.26415(9) 0.0594(7) Uani 1 1 d . . . . .
C11 C 0.1691(3) 0.05749(14) 0.25164(12) 0.0788(9) Uani 1 1 d . . . . .
H11A H 0.155315 0.033430 0.275810 0.118 Uiso 1 1 calc R U . . .
H11B H 0.205032 0.037271 0.227513 0.118 Uiso 1 1 calc R U . . .
H11C H 0.083068 0.073718 0.243610 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3126(4) 0.13981(13) 0.23377(10) 0.0734(9) Uani 1 1 d . . . . .
H12 H 0.279409 0.137853 0.205510 0.088 Uiso 1 1 calc R U . . .
C13 C 0.4033(4) 0.18043(13) 0.24458(10) 0.0739(9) Uani 1 1 d . . . . .
H13 H 0.432194 0.205399 0.223799 0.089 Uiso 1 1 calc R U . . .
C14 C 0.4514(3) 0.18375(11) 0.28689(8) 0.0539(6) Uani 1 1 d . . . . .
C15 C 0.5537(2) 0.20866(9) 0.36988(8) 0.0412(5) Uani 1 1 d . . . . .
C16 C 0.6034(2) 0.22743(10) 0.40976(8) 0.0435(5) Uani 1 1 d . . . . .
C17 C 0.6831(2) 0.27390(10) 0.41365(8) 0.0461(6) Uani 1 1 d . . . . .
H17 H 0.715078 0.285067 0.440666 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7147(2) 0.30352(9) 0.37662(8) 0.0416(5) Uani 1 1 d . . . . .
C19 C 0.6701(2) 0.28628(10) 0.33606(8) 0.0467(6) Uani 1 1 d . . . . .
H19 H 0.694052 0.305402 0.311127 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5888(2) 0.23985(10) 0.33353(8) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.7944(2) 0.35569(9) 0.38097(7) 0.0404(5) Uani 1 1 d . . . . .
C22 C 0.9356(2) 0.35340(11) 0.38859(9) 0.0490(6) Uani 1 1 d . . . . .
H22 H 0.979030 0.319698 0.389882 0.059 Uiso 1 1 calc R U . . .
C23 C 1.0125(2) 0.40055(11) 0.39429(9) 0.0513(6) Uani 1 1 d . . . . .
H23 H 1.106573 0.398004 0.398985 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9505(2) 0.45127(10) 0.39306(8) 0.0475(6) Uani 1 1 d . . . . .
H24 H 1.001590 0.482855 0.397091 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8103(2) 0.45377(9) 0.38566(7) 0.0397(5) Uani 1 1 d . . . . .
C26 C 0.7320(2) 0.40641(9) 0.37963(7) 0.0376(5) Uani 1 1 d . . . . .
C27 C 0.5788(2) 0.42083(9) 0.37568(7) 0.0377(5) Uani 1 1 d . . . . .
C28 C 0.5851(2) 0.48312(9) 0.37759(7) 0.0400(5) Uani 1 1 d . . . . .
C29 C 0.7190(2) 0.50127(9) 0.38422(8) 0.0438(5) Uani 1 1 d . . . . .
C30 C 0.7465(3) 0.55665(10) 0.38791(10) 0.0565(7) Uani 1 1 d . . . . .
H30 H 0.835644 0.568905 0.392646 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6392(3) 0.59312(11) 0.38440(11) 0.0643(8) Uani 1 1 d . . . . .
H31 H 0.656332 0.630244 0.386959 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5071(3) 0.57527(11) 0.37718(11) 0.0646(8) Uani 1 1 d . . . . .
H32 H 0.436262 0.600471 0.374710 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4784(3) 0.51974(10) 0.37352(9) 0.0523(6) Uani 1 1 d . . . . .
H33 H 0.389323 0.507689 0.368456 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5136(2) 0.40188(9) 0.33293(7) 0.0393(5) Uani 1 1 d . . . . .
C35 C 0.5609(3) 0.42568(11) 0.29494(8) 0.0513(6) Uani 1 1 d . . . . .
H35 H 0.629920 0.451747 0.296978 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5113(3) 0.41280(12) 0.25438(9) 0.0603(7) Uani 1 1 d . . . . .
C37 C 0.5651(4) 0.44124(16) 0.21433(10) 0.0870(11) Uani 1 1 d . . . . .
H37A H 0.614102 0.473478 0.222721 0.130 Uiso 1 1 calc R U . . .
H37B H 0.489502 0.451068 0.195912 0.130 Uiso 1 1 calc R U . . .
H37C H 0.625681 0.417233 0.198912 0.130 Uiso 1 1 calc R U . . .
C38 C 0.4097(3) 0.37411(14) 0.25232(10) 0.0716(8) Uani 1 1 d . . . . .
H38 H 0.374156 0.364518 0.225374 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3585(3) 0.34888(13) 0.28921(10) 0.0647(8) Uani 1 1 d . . . . .
H39 H 0.289408 0.322938 0.286625 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4099(2) 0.36214(10) 0.33023(8) 0.0432(5) Uani 1 1 d . . . . .
C41 C 0.2691(2) 0.29453(9) 0.37626(9) 0.0468(6) Uani 1 1 d . . . . .
C42 C 0.2008(3) 0.25923(11) 0.34876(11) 0.0605(7) Uani 1 1 d . . . . .
H42 H 0.210838 0.261933 0.318821 0.073 Uiso 1 1 calc R U . . .
C43 C 0.1166(3) 0.21949(11) 0.36707(12) 0.0665(8) Uani 1 1 d . . . . .
H43 H 0.070877 0.195278 0.348909 0.080 Uiso 1 1 calc R U . . .
C44 C 0.0992(3) 0.21504(12) 0.41150(12) 0.0710(9) Uani 1 1 d . . . . .
H44 H 0.040647 0.188581 0.422657 0.085 Uiso 1 1 calc R U . . .
C45 C 0.1680(3) 0.24961(11) 0.43941(11) 0.0628(7) Uani 1 1 d . . . . .
H45 H 0.157246 0.246331 0.469289 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2534(2) 0.28932(10) 0.42212(9) 0.0512(6) Uani 1 1 d . . . . .
C47 C 0.3391(2) 0.33073(10) 0.44287(9) 0.0472(6) Uani 1 1 d . . . . .
C48 C 0.3692(3) 0.34573(13) 0.48511(10) 0.0616(7) Uani 1 1 d . . . . .
H48 H 0.326951 0.328450 0.508416 0.074 Uiso 1 1 calc R U . . .
C49 C 0.4637(3) 0.38709(13) 0.49193(9) 0.0637(7) Uani 1 1 d . . . . .
H49 H 0.483368 0.398151 0.520120 0.076 Uiso 1 1 calc R U . . .
C50 C 0.5297(3) 0.41229(11) 0.45728(8) 0.0515(6) Uani 1 1 d . . . . .
H50 H 0.593924 0.439419 0.462853 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5020(2) 0.39798(9) 0.41472(7) 0.0389(5) Uani 1 1 d . . . . .
C52 C 0.4044(2) 0.35768(9) 0.40875(8) 0.0407(5) Uani 1 1 d . . . . .
B1 B 0.4613(3) 0.15899(11) 0.36648(9) 0.0425(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
O1 C5 1.386(3) . ?
O1 C16 1.365(3) . ?
O2 C14 1.382(3) . ?
O2 C20 1.369(3) . ?
N1 C40 1.410(3) . ?
N1 C41 1.406(3) . ?
N1 C52 1.395(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 C6 1.400(3) . ?
C6 C7 1.417(3) . ?
C6 B1 1.543(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(4) . ?
C8 C14 1.398(4) . ?
C8 B1 1.553(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 C11 1.504(4) . ?
C10 C12 1.393(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(4) . ?
C15 C16 1.399(3) . ?
C15 C20 1.399(3) . ?
C15 B1 1.519(4) . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 C19 1.389(3) . ?
C18 C21 1.504(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C21 C22 1.396(3) . ?
C21 C26 1.386(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 C26 1.403(3) . ?
C25 C29 1.467(3) . ?
C26 C27 1.539(3) . ?
C27 C28 1.532(3) . ?
C27 C34 1.534(3) . ?
C27 C51 1.524(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.380(3) . ?
C29 C30 1.390(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(3) . ?
C34 C40 1.407(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(4) . ?
C36 C37 1.511(4) . ?
C36 C38 1.373(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.398(4) . ?
C41 C42 1.382(4) . ?
C41 C46 1.427(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C46 C47 1.462(4) . ?
C47 C48 1.384(4) . ?
C47 C52 1.395(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(3) . ?
C51 C52 1.385(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C5 121.34(19) . . ?
C20 O2 C14 121.4(2) . . ?
C41 N1 C40 132.5(2) . . ?
C52 N1 C40 119.39(19) . . ?
C52 N1 C41 108.0(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 122.1(3) . . ?
C7 C2 C3 117.8(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
O1 C5 C6 124.3(2) . . ?
C4 C5 O1 113.0(2) . . ?
C4 C5 C6 122.8(2) . . ?
C5 C6 C7 114.6(2) . . ?
C5 C6 B1 117.8(2) . . ?
C7 C6 B1 127.5(2) . . ?
C2 C7 C6 124.0(2) . . ?
C2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 B1 127.3(2) . . ?
C14 C8 C9 114.7(2) . . ?
C14 C8 B1 117.8(2) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 C8 124.3(3) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 C12 117.3(3) . . ?
C12 C10 C11 120.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12 119.2 . . ?
C13 C12 C10 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
O2 C14 C8 124.3(2) . . ?
O2 C14 C13 112.8(2) . . ?
C13 C14 C8 122.9(3) . . ?
C16 C15 C20 116.0(2) . . ?
C16 C15 B1 122.0(2) . . ?
C20 C15 B1 121.9(2) . . ?
O1 C16 C15 121.0(2) . . ?
O1 C16 C17 116.2(2) . . ?
C17 C16 C15 122.8(2) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 C21 119.2(2) . . ?
C19 C18 C21 120.1(2) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
O2 C20 C15 121.1(2) . . ?
O2 C20 C19 116.0(2) . . ?
C19 C20 C15 122.9(2) . . ?
C22 C21 C18 119.3(2) . . ?
C26 C21 C18 122.4(2) . . ?
C26 C21 C22 118.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(2) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 C29 129.6(2) . . ?
C26 C25 C29 109.01(19) . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 C27 129.4(2) . . ?
C25 C26 C27 110.29(19) . . ?
C28 C27 C26 100.82(17) . . ?
C28 C27 C34 110.65(18) . . ?
C34 C27 C26 113.53(18) . . ?
C51 C27 C26 109.19(18) . . ?
C51 C27 C28 110.91(18) . . ?
C51 C27 C34 111.29(18) . . ?
C29 C28 C27 111.26(19) . . ?
C33 C28 C27 128.1(2) . . ?
C33 C28 C29 120.7(2) . . ?
C28 C29 C25 108.5(2) . . ?
C30 C29 C25 131.2(2) . . ?
C30 C29 C28 120.3(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 118.6(2) . . ?
C28 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C27 117.3(2) . . ?
C35 C34 C40 118.7(2) . . ?
C40 C34 C27 123.9(2) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 C34 123.6(3) . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C37 120.9(3) . . ?
C38 C36 C35 117.0(3) . . ?
C38 C36 C37 122.1(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38 119.0 . . ?
C36 C38 C39 122.0(3) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C34 C40 N1 119.1(2) . . ?
C39 C40 N1 122.7(2) . . ?
C39 C40 C34 118.2(2) . . ?
N1 C41 C46 107.5(2) . . ?
C42 C41 N1 132.5(3) . . ?
C42 C41 C46 119.9(2) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(3) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 118.9(3) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C47 108.0(2) . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 C47 131.5(3) . . ?
C48 C47 C46 135.8(2) . . ?
C48 C47 C52 119.1(2) . . ?
C52 C47 C46 105.1(2) . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(3) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(2) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C27 124.0(2) . . ?
C50 C51 C52 116.2(2) . . ?
C52 C51 C27 119.7(2) . . ?
C47 C52 N1 111.3(2) . . ?
C51 C52 N1 125.2(2) . . ?
C51 C52 C47 123.5(2) . . ?
C6 B1 C8 133.2(2) . . ?
C15 B1 C6 113.5(2) . . ?
C15 B1 C8 113.3(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
O1 C5 C6 C7 178.1(2) . . . . ?
O1 C5 C6 B1 -0.8(4) . . . . ?
O1 C16 C17 C18 -178.0(2) . . . . ?
N1 C41 C42 C43 178.1(3) . . . . ?
N1 C41 C46 C45 -179.2(2) . . . . ?
N1 C41 C46 C47 0.6(3) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C3 C4 C5 O1 -178.2(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C4 C5 C6 B1 179.4(3) . . . . ?
C5 O1 C16 C15 0.7(4) . . . . ?
C5 O1 C16 C17 179.3(2) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C5 C6 B1 C8 -176.3(2) . . . . ?
C5 C6 B1 C15 2.3(3) . . . . ?
C7 C2 C3 C4 -1.3(5) . . . . ?
C7 C6 B1 C8 5.1(4) . . . . ?
C7 C6 B1 C15 -176.3(2) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
C8 C9 C10 C12 -0.3(4) . . . . ?
C9 C8 C14 O2 -179.8(2) . . . . ?
C9 C8 C14 C13 1.3(4) . . . . ?
C9 C8 B1 C6 2.0(4) . . . . ?
C9 C8 B1 C15 -176.6(2) . . . . ?
C9 C10 C12 C13 1.2(5) . . . . ?
C10 C12 C13 C14 -0.8(5) . . . . ?
C11 C10 C12 C13 179.7(3) . . . . ?
C12 C13 C14 O2 -179.5(3) . . . . ?
C12 C13 C14 C8 -0.5(5) . . . . ?
C14 O2 C20 C15 2.8(4) . . . . ?
C14 O2 C20 C19 -175.5(2) . . . . ?
C14 C8 C9 C10 -0.9(4) . . . . ?
C14 C8 B1 C6 177.1(2) . . . . ?
C14 C8 B1 C15 -1.5(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 O1 C5 C4 179.0(3) . . . . ?
C16 O1 C5 C6 -0.9(4) . . . . ?
C16 C15 C20 O2 -177.1(2) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
C16 C15 B1 C6 -2.6(3) . . . . ?
C16 C15 B1 C8 176.3(2) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C16 C17 C18 C21 176.6(2) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
C17 C18 C21 C22 76.3(3) . . . . ?
C17 C18 C21 C26 -100.7(3) . . . . ?
C18 C19 C20 O2 176.1(2) . . . . ?
C18 C19 C20 C15 -2.2(4) . . . . ?
C18 C21 C22 C23 -177.8(2) . . . . ?
C18 C21 C26 C25 177.3(2) . . . . ?
C18 C21 C26 C27 2.7(4) . . . . ?
C19 C18 C21 C22 -105.5(3) . . . . ?
C19 C18 C21 C26 77.4(3) . . . . ?
C20 O2 C14 C8 -5.3(4) . . . . ?
C20 O2 C14 C13 173.7(3) . . . . ?
C20 C15 C16 O1 178.3(2) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C20 C15 B1 C6 -179.5(2) . . . . ?
C20 C15 B1 C8 -0.6(3) . . . . ?
C21 C18 C19 C20 -175.7(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C26 C27 C28 178.4(2) . . . . ?
C21 C26 C27 C34 -63.2(3) . . . . ?
C21 C26 C27 C51 61.6(3) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C22 C21 C26 C27 -174.4(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C24 C25 C29 177.7(2) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C24 C25 C26 C27 175.6(2) . . . . ?
C24 C25 C29 C28 -177.4(2) . . . . ?
C24 C25 C29 C30 3.1(5) . . . . ?
C25 C26 C27 C28 3.3(2) . . . . ?
C25 C26 C27 C34 121.7(2) . . . . ?
C25 C26 C27 C51 -113.5(2) . . . . ?
C25 C29 C30 C31 178.7(3) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
C26 C25 C29 C28 0.3(3) . . . . ?
C26 C25 C29 C30 -179.1(3) . . . . ?
C26 C27 C28 C29 -3.1(2) . . . . ?
C26 C27 C28 C33 176.7(2) . . . . ?
C26 C27 C34 C35 -65.2(3) . . . . ?
C26 C27 C34 C40 114.8(2) . . . . ?
C26 C27 C51 C50 60.2(3) . . . . ?
C26 C27 C51 C52 -115.2(2) . . . . ?
C27 C28 C29 C25 1.9(3) . . . . ?
C27 C28 C29 C30 -178.6(2) . . . . ?
C27 C28 C33 C32 178.8(3) . . . . ?
C27 C34 C35 C36 -179.7(2) . . . . ?
C27 C34 C40 N1 -0.8(3) . . . . ?
C27 C34 C40 C39 179.5(2) . . . . ?
C27 C51 C52 N1 -3.9(3) . . . . ?
C27 C51 C52 C47 173.5(2) . . . . ?
C28 C27 C34 C35 47.3(3) . . . . ?
C28 C27 C34 C40 -132.7(2) . . . . ?
C28 C27 C51 C50 -50.0(3) . . . . ?
C28 C27 C51 C52 134.6(2) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C25 C26 C21 -178.0(2) . . . . ?
C29 C25 C26 C27 -2.4(3) . . . . ?
C29 C28 C33 C32 -1.4(4) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C28 0.4(5) . . . . ?
C33 C28 C29 C25 -177.9(2) . . . . ?
C33 C28 C29 C30 1.6(4) . . . . ?
C34 C27 C28 C29 -123.6(2) . . . . ?
C34 C27 C28 C33 56.2(3) . . . . ?
C34 C27 C51 C50 -173.7(2) . . . . ?
C34 C27 C51 C52 10.9(3) . . . . ?
C34 C35 C36 C37 178.5(3) . . . . ?
C34 C35 C36 C38 -0.1(4) . . . . ?
C35 C34 C40 N1 179.2(2) . . . . ?
C35 C34 C40 C39 -0.5(4) . . . . ?
C35 C36 C38 C39 0.0(5) . . . . ?
C36 C38 C39 C40 -0.2(5) . . . . ?
C37 C36 C38 C39 -178.6(3) . . . . ?
C38 C39 C40 N1 -179.3(3) . . . . ?
C38 C39 C40 C34 0.5(4) . . . . ?
C40 N1 C41 C42 6.5(4) . . . . ?
C40 N1 C41 C46 -175.9(2) . . . . ?
C40 N1 C52 C47 175.4(2) . . . . ?
C40 N1 C52 C51 -7.0(3) . . . . ?
C40 C34 C35 C36 0.4(4) . . . . ?
C41 N1 C40 C34 -174.9(2) . . . . ?
C41 N1 C40 C39 4.8(4) . . . . ?
C41 N1 C52 C47 -1.5(3) . . . . ?
C41 N1 C52 C51 176.1(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C41 C46 C47 C48 -178.9(3) . . . . ?
C41 C46 C47 C52 -1.5(3) . . . . ?
C42 C41 C46 C45 -1.2(4) . . . . ?
C42 C41 C46 C47 178.6(2) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C44 C45 C46 C47 -179.4(3) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C45 C46 C47 C52 178.3(3) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
C46 C47 C48 C49 177.0(3) . . . . ?
C46 C47 C52 N1 1.8(3) . . . . ?
C46 C47 C52 C51 -175.8(2) . . . . ?
C47 C48 C49 C50 -1.5(4) . . . . ?
C48 C47 C52 N1 179.8(2) . . . . ?
C48 C47 C52 C51 2.1(4) . . . . ?
C48 C49 C50 C51 1.3(5) . . . . ?
C49 C50 C51 C27 -174.9(2) . . . . ?
C49 C50 C51 C52 0.6(4) . . . . ?
C50 C51 C52 N1 -179.6(2) . . . . ?
C50 C51 C52 C47 -2.3(3) . . . . ?
C51 C27 C28 C29 112.4(2) . . . . ?
C51 C27 C28 C33 -67.8(3) . . . . ?
C51 C27 C34 C35 171.1(2) . . . . ?
C51 C27 C34 C40 -8.9(3) . . . . ?
C52 N1 C40 C34 9.1(3) . . . . ?
C52 N1 C40 C39 -171.2(2) . . . . ?
C52 N1 C41 C42 -177.2(3) . . . . ?
C52 N1 C41 C46 0.5(2) . . . . ?
C52 C47 C48 C49 -0.1(4) . . . . ?
B1 C6 C7 C2 179.1(2) . . . . ?
B1 C8 C9 C10 174.3(2) . . . . ?
B1 C8 C14 O2 4.5(4) . . . . ?
B1 C8 C14 C13 -174.4(3) . . . . ?
B1 C15 C16 O1 1.1(3) . . . . ?
B1 C15 C16 C17 -177.3(2) . . . . ?
B1 C15 C20 O2 0.1(3) . . . . ?
B1 C15 C20 C19 178.2(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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2402469'
loop_
_audit_author_name
_audit_author_address
'Quanwei Li'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3MeCz-BO
_chemical_formula_moiety         'C54 H38 B N O2'
_chemical_formula_sum            'C54 H38 B N O2'
_chemical_formula_weight         743.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonb
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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.8277(3)
_cell_length_b                   27.8654(9)
_cell_length_c                   31.7860(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7819.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.0000
_cell_measurement_theta_min      3.1480
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26970
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    2.00    -- -105.00  61.00-180.00   52
  2  ω   -174.00-146.00   0.50    2.00    -- -105.00-111.00 -30.00   56
  3  ω   -142.00 -82.00   0.50    2.00    -- -105.00-111.00 -30.00  120
  4  ω   -175.00 -94.00   0.50    2.00    -- -105.00 -28.00 174.00  162
  5  ω    -99.00 -39.00   0.50    2.00    -- -105.00 100.00 162.00  120
  6  ω   -120.00 -45.00   0.50    0.63    --  -46.65 -28.00 174.00  150
  7  ω    -18.00   8.00   0.50    0.63    --   46.65 -19.00  30.00   52
  8  ω    -27.00  25.00   0.50    0.63    --   46.65 -19.00  60.00  104
  9  ω    -11.00  20.00   0.50    0.63    --   46.65 -19.00 -90.00   62
 10  ω     41.00  71.00   0.50    2.00    --  113.25 -61.00 -60.00   60
 11  ω     52.00  79.00   0.50    2.00    --  113.25 -77.00 -30.00   54
 12  ω     41.00  67.00   0.50    2.00    --  113.25 -61.00-120.00   52
 13  ω     80.00 105.00   0.50    2.00    --  113.25 -77.00 -30.00   50
 14  ω     45.00  70.00   0.50    2.00    --  113.25 -61.00  30.00   50
 15  ω     41.00  66.00   0.50    2.00    --  113.25 -61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157179000
_diffrn_orient_matrix_UB_12      0.0516953000
_diffrn_orient_matrix_UB_13      -0.0165715000
_diffrn_orient_matrix_UB_21      0.0628394000
_diffrn_orient_matrix_UB_22      0.0159043000
_diffrn_orient_matrix_UB_23      0.0429824000
_diffrn_orient_matrix_UB_31      0.1621550000
_diffrn_orient_matrix_UB_32      -0.0111851000
_diffrn_orient_matrix_UB_33      -0.0150941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4425
_reflns_number_total             6864
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.039
_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)+(0.0870P)²+0.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1672
_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:
 C3(H3), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C18(H18), C20(H20),
 C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C38(H38), C39(H39), C43(H43), C46(H46), C49(H49), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C37(H37A,H37B,H37C), C45(H45A,H45B,
 H45C), C51(H51A,H51B,H51C)
;
_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
O1 O 0.2508(3) 0.76363(8) 0.31448(7) 0.0862(7) Uani 1 1 d . . . . .
O2 O 0.5095(2) 0.75614(6) 0.44750(5) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.6968(2) 0.67022(7) 0.36685(6) 0.0493(5) Uani 1 1 d . . . . .
C1 C 0.3613(6) 0.95898(13) 0.27455(13) 0.1111(14) Uani 1 1 d . . . . .
H1A H 0.397670 0.976002 0.298785 0.167 Uiso 1 1 calc R U . . .
H1B H 0.267612 0.972958 0.265309 0.167 Uiso 1 1 calc R U . . .
H1C H 0.434803 0.961045 0.252372 0.167 Uiso 1 1 calc R U . . .
C2 C 0.3356(4) 0.90677(13) 0.28590(10) 0.0815(9) Uani 1 1 d . . . . .
C3 C 0.3949(3) 0.88746(11) 0.32229(9) 0.0656(7) Uani 1 1 d . . . . .
H3 H 0.452510 0.907348 0.339484 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3737(3) 0.83957(10) 0.33508(8) 0.0594(7) Uani 1 1 d . . . . .
C5 C 0.2856(4) 0.81121(11) 0.30791(9) 0.0748(9) Uani 1 1 d . . . . .
C6 C 0.2222(5) 0.82945(15) 0.27099(12) 0.1070(14) Uani 1 1 d . . . . .
H6 H 0.163205 0.809972 0.253780 0.128 Uiso 1 1 calc R U . . .
C7 C 0.2480(6) 0.87648(14) 0.26041(12) 0.1092(14) Uani 1 1 d . . . . .
H7 H 0.206347 0.888573 0.235719 0.131 Uiso 1 1 calc R U . . .
C8 C 0.5227(3) 0.83537(9) 0.41397(7) 0.0483(6) Uani 1 1 d . . . . .
C9 C 0.5767(3) 0.88258(9) 0.41986(8) 0.0575(7) Uani 1 1 d . . . . .
H9 H 0.556187 0.905165 0.399092 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6581(3) 0.89716(10) 0.45462(9) 0.0609(7) Uani 1 1 d . . . . .
C11 C 0.7098(5) 0.94849(11) 0.45988(12) 0.0932(11) Uani 1 1 d . . . . .
H11A H 0.692668 0.965766 0.434182 0.140 Uiso 1 1 calc R U . . .
H11B H 0.815809 0.949020 0.466545 0.140 Uiso 1 1 calc R U . . .
H11C H 0.653618 0.963308 0.482246 0.140 Uiso 1 1 calc R U . . .
C12 C 0.6915(3) 0.86306(10) 0.48492(9) 0.0602(7) Uani 1 1 d . . . . .
H12 H 0.747868 0.871918 0.508379 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6432(3) 0.81660(10) 0.48107(8) 0.0594(7) Uani 1 1 d . . . . .
H13 H 0.667322 0.794079 0.501599 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5577(3) 0.80335(9) 0.44619(7) 0.0485(6) Uani 1 1 d . . . . .
C15 C 0.4249(3) 0.73666(9) 0.41575(7) 0.0456(5) Uani 1 1 d . . . . .
C16 C 0.3853(3) 0.76405(9) 0.38061(7) 0.0495(6) Uani 1 1 d . . . . .
C17 C 0.2989(3) 0.74036(10) 0.35015(8) 0.0602(7) Uani 1 1 d . . . . .
C18 C 0.2552(3) 0.69301(10) 0.35380(9) 0.0636(7) Uani 1 1 d . . . . .
H18 H 0.196532 0.678730 0.332978 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2998(3) 0.66687(9) 0.38893(8) 0.0499(6) Uani 1 1 d . . . . .
C20 C 0.3826(3) 0.68921(9) 0.42058(8) 0.0485(6) Uani 1 1 d . . . . .
H20 H 0.409166 0.672398 0.444754 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2539(3) 0.61556(9) 0.39189(7) 0.0478(6) Uani 1 1 d . . . . .
C22 C 0.1057(3) 0.60371(11) 0.40282(9) 0.0623(7) Uani 1 1 d . . . . .
H22 H 0.036992 0.628112 0.408661 0.075 Uiso 1 1 calc R U . . .
C23 C 0.0584(3) 0.55635(12) 0.40519(9) 0.0702(8) Uani 1 1 d . . . . .
H23 H -0.040445 0.549547 0.413382 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1546(3) 0.51950(11) 0.39570(9) 0.0657(8) Uani 1 1 d . . . . .
H24 H 0.121429 0.487844 0.396730 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3037(3) 0.53026(9) 0.38440(8) 0.0511(6) Uani 1 1 d . . . . .
C26 C 0.3531(3) 0.57800(8) 0.38293(7) 0.0450(5) Uani 1 1 d . . . . .
C27 C 0.5211(2) 0.58009(8) 0.37066(7) 0.0433(5) Uani 1 1 d . . . . .
C28 C 0.5557(3) 0.52735(8) 0.36292(7) 0.0483(6) Uani 1 1 d . . . . .
C29 C 0.6904(3) 0.50704(10) 0.34947(8) 0.0575(7) Uani 1 1 d . . . . .
H29 H 0.774557 0.526103 0.343930 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6970(4) 0.45821(12) 0.34450(10) 0.0755(9) Uani 1 1 d . . . . .
H30 H 0.786266 0.444050 0.335192 0.091 Uiso 1 1 calc R U . . .
C31 C 0.5725(5) 0.42976(11) 0.35316(11) 0.0842(10) Uani 1 1 d . . . . .
H31 H 0.579507 0.396704 0.349623 0.101 Uiso 1 1 calc R U . . .
C32 C 0.4386(4) 0.44946(10) 0.36688(10) 0.0726(8) Uani 1 1 d . . . . .
H32 H 0.355696 0.430024 0.372837 0.087 Uiso 1 1 calc R U . . .
C33 C 0.4294(3) 0.49894(9) 0.37171(8) 0.0533(6) Uani 1 1 d . . . . .
C34 C 0.5454(3) 0.61050(8) 0.33074(7) 0.0456(5) Uani 1 1 d . . . . .
C35 C 0.4849(3) 0.59376(10) 0.29299(8) 0.0542(6) Uani 1 1 d . . . . .
H35 H 0.434397 0.564471 0.293142 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4960(3) 0.61840(11) 0.25527(8) 0.0633(7) Uani 1 1 d . . . . .
C37 C 0.4382(4) 0.59684(14) 0.21469(10) 0.0876(10) Uani 1 1 d . . . . .
H37A H 0.515058 0.576687 0.202674 0.131 Uiso 1 1 calc R U . . .
H37B H 0.413510 0.622067 0.195302 0.131 Uiso 1 1 calc R U . . .
H37C H 0.349294 0.578063 0.220326 0.131 Uiso 1 1 calc R U . . .
C38 C 0.5643(4) 0.66305(12) 0.25654(9) 0.0741(8) Uani 1 1 d . . . . .
H38 H 0.567929 0.681518 0.232186 0.089 Uiso 1 1 calc R U . . .
C39 C 0.6269(3) 0.68073(11) 0.29289(9) 0.0676(8) Uani 1 1 d . . . . .
H39 H 0.672594 0.710791 0.292682 0.081 Uiso 1 1 calc R U . . .
C40 C 0.6229(3) 0.65437(9) 0.33009(8) 0.0487(6) Uani 1 1 d . . . . .
C41 C 0.6920(2) 0.64224(8) 0.40297(7) 0.0438(5) Uani 1 1 d . . . . .
C42 C 0.6149(2) 0.59907(8) 0.40712(7) 0.0419(5) Uani 1 1 d . . . . .
C43 C 0.6237(3) 0.57666(9) 0.44595(7) 0.0487(6) Uani 1 1 d . . . . .
H43 H 0.573333 0.547684 0.449841 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7062(3) 0.59622(10) 0.47966(8) 0.0549(6) Uani 1 1 d . . . . .
C45 C 0.7151(4) 0.56934(12) 0.52073(9) 0.0784(9) Uani 1 1 d . . . . .
H45A H 0.619101 0.554603 0.526556 0.118 Uiso 1 1 calc R U . . .
H45B H 0.740121 0.591276 0.542963 0.118 Uiso 1 1 calc R U . . .
H45C H 0.791873 0.545032 0.518832 0.118 Uiso 1 1 calc R U . . .
C46 C 0.7783(3) 0.64005(10) 0.47436(8) 0.0564(6) Uani 1 1 d . . . . .
H46 H 0.831321 0.653728 0.496616 0.068 Uiso 1 1 calc R U . . .
C47 C 0.7715(3) 0.66349(9) 0.43594(8) 0.0514(6) Uani 1 1 d . . . . .
C48 C 0.8299(3) 0.70844(10) 0.41845(9) 0.0589(7) Uani 1 1 d . . . . .
C49 C 0.9163(3) 0.74481(11) 0.43638(11) 0.0700(8) Uani 1 1 d . . . . .
H49 H 0.944246 0.742877 0.464543 0.084 Uiso 1 1 calc R U . . .
C50 C 0.9609(3) 0.78381(11) 0.41255(12) 0.0760(9) Uani 1 1 d . . . . .
C51 C 1.0518(4) 0.82410(13) 0.43206(14) 0.1010(12) Uani 1 1 d . . . . .
H51A H 0.984110 0.848058 0.442907 0.151 Uiso 1 1 calc R U . . .
H51B H 1.116212 0.838198 0.411099 0.151 Uiso 1 1 calc R U . . .
H51C H 1.112723 0.811610 0.454553 0.151 Uiso 1 1 calc R U . . .
C52 C 0.9183(4) 0.78495(11) 0.37033(12) 0.0822(10) Uani 1 1 d . . . . .
H52 H 0.950609 0.810553 0.353853 0.099 Uiso 1 1 calc R U . . .
C53 C 0.8311(4) 0.75016(11) 0.35202(12) 0.0786(9) Uani 1 1 d . . . . .
H53 H 0.803580 0.752752 0.323868 0.094 Uiso 1 1 calc R U . . .
C54 C 0.7843(3) 0.71135(9) 0.37536(9) 0.0553(6) Uani 1 1 d . . . . .
B1 B 0.4307(3) 0.81593(11) 0.37626(9) 0.0513(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.377(4) . ?
O1 C17 1.374(3) . ?
O2 C14 1.383(3) . ?
O2 C15 1.368(3) . ?
N1 C40 1.409(3) . ?
N1 C41 1.388(3) . ?
N1 C54 1.408(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(5) . ?
C2 C3 1.379(4) . ?
C2 C7 1.402(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(4) . ?
C4 C5 1.405(4) . ?
C4 B1 1.550(4) . ?
C5 C6 1.396(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(4) . ?
C8 C14 1.393(3) . ?
C8 B1 1.546(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 C11 1.510(4) . ?
C10 C12 1.385(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.368(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C15 C16 1.397(3) . ?
C15 C20 1.383(3) . ?
C16 C17 1.398(4) . ?
C16 B1 1.506(4) . ?
C17 C18 1.379(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(4) . ?
C19 C20 1.390(3) . ?
C19 C21 1.489(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(4) . ?
C25 C26 1.401(3) . ?
C25 C33 1.468(4) . ?
C26 C27 1.534(3) . ?
C27 C28 1.521(3) . ?
C27 C34 1.541(3) . ?
C27 C42 1.520(3) . ?
C28 C29 1.385(4) . ?
C28 C33 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C34 C35 1.394(3) . ?
C34 C40 1.401(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(4) . ?
C36 C37 1.512(4) . ?
C36 C38 1.383(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(4) . ?
C41 C42 1.388(3) . ?
C41 C47 1.393(3) . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.405(4) . ?
C44 C45 1.507(4) . ?
C44 C46 1.388(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.386(4) . ?
C47 C48 1.464(4) . ?
C48 C49 1.391(4) . ?
C48 C54 1.430(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(5) . ?
C50 C51 1.513(4) . ?
C50 C52 1.394(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.368(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C5 120.7(2) . . ?
C15 O2 C14 121.53(18) . . ?
C41 N1 C40 119.70(19) . . ?
C41 N1 C54 108.3(2) . . ?
C54 N1 C40 131.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 117.3(3) . . ?
C7 C2 C1 121.5(3) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(3) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 B1 127.2(3) . . ?
C5 C4 C3 115.4(2) . . ?
C5 C4 B1 117.4(2) . . ?
O1 C5 C4 124.9(2) . . ?
O1 C5 C6 112.9(3) . . ?
C6 C5 C4 122.3(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C9 C8 B1 127.4(2) . . ?
C14 C8 C9 115.1(2) . . ?
C14 C8 B1 117.5(2) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.8(2) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 C12 117.8(3) . . ?
C12 C10 C11 120.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12 119.3 . . ?
C13 C12 C10 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
O2 C14 C8 124.3(2) . . ?
O2 C14 C13 113.3(2) . . ?
C13 C14 C8 122.4(2) . . ?
O2 C15 C16 120.6(2) . . ?
O2 C15 C20 116.4(2) . . ?
C20 C15 C16 122.9(2) . . ?
C15 C16 C17 115.6(2) . . ?
C15 C16 B1 122.1(2) . . ?
C17 C16 B1 122.3(2) . . ?
O1 C17 C16 121.2(2) . . ?
O1 C17 C18 115.8(2) . . ?
C18 C17 C16 123.1(2) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 C21 118.5(2) . . ?
C20 C19 C21 121.8(2) . . ?
C15 C20 C19 119.3(2) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C19 119.9(2) . . ?
C22 C21 C26 117.6(2) . . ?
C26 C21 C19 122.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 C33 130.9(2) . . ?
C26 C25 C33 108.7(2) . . ?
C21 C26 C25 120.7(2) . . ?
C21 C26 C27 129.1(2) . . ?
C25 C26 C27 110.2(2) . . ?
C26 C27 C34 111.40(18) . . ?
C28 C27 C26 101.45(18) . . ?
C28 C27 C34 111.74(19) . . ?
C42 C27 C26 110.24(18) . . ?
C42 C27 C28 110.51(19) . . ?
C42 C27 C34 111.14(18) . . ?
C29 C28 C27 128.1(2) . . ?
C29 C28 C33 121.1(2) . . ?
C33 C28 C27 110.8(2) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C25 108.7(2) . . ?
C32 C33 C25 131.6(3) . . ?
C32 C33 C28 119.6(3) . . ?
C35 C34 C27 118.1(2) . . ?
C35 C34 C40 117.8(2) . . ?
C40 C34 C27 124.0(2) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 C34 123.5(3) . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C37 121.2(3) . . ?
C38 C36 C35 116.8(3) . . ?
C38 C36 C37 122.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38 119.2 . . ?
C39 C38 C36 121.5(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C34 C40 N1 119.2(2) . . ?
C39 C40 N1 121.8(2) . . ?
C39 C40 C34 119.0(2) . . ?
N1 C41 C47 111.6(2) . . ?
C42 C41 N1 125.5(2) . . ?
C42 C41 C47 122.9(2) . . ?
C41 C42 C27 119.8(2) . . ?
C43 C42 C27 123.6(2) . . ?
C43 C42 C41 116.6(2) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(2) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C45 119.7(3) . . ?
C46 C44 C43 119.1(2) . . ?
C46 C44 C45 121.2(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 119.9 . . ?
C47 C46 C44 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C41 C47 C48 104.8(2) . . ?
C46 C47 C41 119.0(2) . . ?
C46 C47 C48 136.2(2) . . ?
C49 C48 C47 131.4(3) . . ?
C49 C48 C54 120.4(3) . . ?
C54 C48 C47 108.2(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 C52 117.9(3) . . ?
C52 C50 C51 121.4(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52 118.5 . . ?
C53 C52 C50 123.1(3) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
N1 C54 C48 107.0(2) . . ?
C53 C54 N1 134.5(3) . . ?
C53 C54 C48 118.5(3) . . ?
C8 B1 C4 132.6(3) . . ?
C16 B1 C4 113.5(2) . . ?
C16 B1 C8 113.9(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
O1 C5 C6 C7 -179.8(4) . . . . ?
O1 C17 C18 C19 179.8(3) . . . . ?
O2 C15 C16 C17 179.9(2) . . . . ?
O2 C15 C16 B1 -1.1(3) . . . . ?
O2 C15 C20 C19 -178.3(2) . . . . ?
N1 C41 C42 C27 -2.6(3) . . . . ?
N1 C41 C42 C43 -179.7(2) . . . . ?
N1 C41 C47 C46 -179.8(2) . . . . ?
N1 C41 C47 C48 0.0(3) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C7 C6 -178.8(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 B1 -177.2(3) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C3 C4 C5 O1 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 B1 C8 -0.2(5) . . . . ?
C3 C4 B1 C16 178.7(3) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C5 O1 C17 C16 -0.5(4) . . . . ?
C5 O1 C17 C18 178.9(3) . . . . ?
C5 C4 B1 C8 -177.3(3) . . . . ?
C5 C4 B1 C16 1.6(4) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C8 C9 C10 C12 1.6(4) . . . . ?
C9 C8 C14 O2 176.8(2) . . . . ?
C9 C8 C14 C13 -1.7(4) . . . . ?
C9 C8 B1 C4 1.2(4) . . . . ?
C9 C8 B1 C16 -177.7(2) . . . . ?
C9 C10 C12 C13 -1.2(4) . . . . ?
C10 C12 C13 C14 -0.6(4) . . . . ?
C11 C10 C12 C13 178.8(3) . . . . ?
C12 C13 C14 O2 -176.6(2) . . . . ?
C12 C13 C14 C8 2.1(4) . . . . ?
C14 O2 C15 C16 0.5(3) . . . . ?
C14 O2 C15 C20 -179.7(2) . . . . ?
C14 C8 C9 C10 -0.1(4) . . . . ?
C14 C8 B1 C4 -178.8(3) . . . . ?
C14 C8 B1 C16 2.3(3) . . . . ?
C15 O2 C14 C8 1.8(3) . . . . ?
C15 O2 C14 C13 -179.6(2) . . . . ?
C15 C16 C17 O1 178.9(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 B1 C4 -179.4(2) . . . . ?
C15 C16 B1 C8 -0.3(3) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 O1 C5 C4 1.8(5) . . . . ?
C17 O1 C5 C6 -177.4(3) . . . . ?
C17 C16 B1 C4 -0.5(4) . . . . ?
C17 C16 B1 C8 178.6(2) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
C17 C18 C19 C21 -178.9(3) . . . . ?
C18 C19 C20 C15 -2.8(3) . . . . ?
C18 C19 C21 C22 -76.4(3) . . . . ?
C18 C19 C21 C26 101.8(3) . . . . ?
C19 C21 C22 C23 178.9(3) . . . . ?
C19 C21 C26 C25 -177.3(2) . . . . ?
C19 C21 C26 C27 2.5(4) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C20 C15 C16 B1 179.1(2) . . . . ?
C20 C19 C21 C22 102.2(3) . . . . ?
C20 C19 C21 C26 -79.6(3) . . . . ?
C21 C19 C20 C15 178.6(2) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C21 C26 C27 C28 -176.6(2) . . . . ?
C21 C26 C27 C34 -57.6(3) . . . . ?
C21 C26 C27 C42 66.3(3) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
C22 C21 C26 C27 -179.2(2) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C33 -178.2(3) . . . . ?
C24 C25 C26 C21 -1.3(4) . . . . ?
C24 C25 C26 C27 178.8(2) . . . . ?
C24 C25 C33 C28 179.0(3) . . . . ?
C24 C25 C33 C32 0.3(5) . . . . ?
C25 C26 C27 C28 3.3(2) . . . . ?
C25 C26 C27 C34 122.3(2) . . . . ?
C25 C26 C27 C42 -113.8(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C26 C25 C33 C28 0.6(3) . . . . ?
C26 C25 C33 C32 -178.1(3) . . . . ?
C26 C27 C28 C29 177.7(2) . . . . ?
C26 C27 C28 C33 -2.9(2) . . . . ?
C26 C27 C34 C35 -65.8(3) . . . . ?
C26 C27 C34 C40 113.2(2) . . . . ?
C26 C27 C42 C41 -116.1(2) . . . . ?
C26 C27 C42 C43 60.8(3) . . . . ?
C27 C28 C29 C30 180.0(2) . . . . ?
C27 C28 C33 C25 1.6(3) . . . . ?
C27 C28 C33 C32 -179.5(2) . . . . ?
C27 C34 C35 C36 178.4(2) . . . . ?
C27 C34 C40 N1 6.5(3) . . . . ?
C27 C34 C40 C39 -174.6(2) . . . . ?
C27 C42 C43 C44 -177.1(2) . . . . ?
C28 C27 C34 C35 46.8(3) . . . . ?
C28 C27 C34 C40 -134.1(2) . . . . ?
C28 C27 C42 C41 132.5(2) . . . . ?
C28 C27 C42 C43 -50.5(3) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C28 C33 C25 -178.9(2) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C25 178.1(3) . . . . ?
C31 C32 C33 C28 -0.5(4) . . . . ?
C33 C25 C26 C21 177.4(2) . . . . ?
C33 C25 C26 C27 -2.5(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C34 C27 C28 C29 58.9(3) . . . . ?
C34 C27 C28 C33 -121.7(2) . . . . ?
C34 C27 C42 C41 7.9(3) . . . . ?
C34 C27 C42 C43 -175.1(2) . . . . ?
C34 C35 C36 C37 175.5(3) . . . . ?
C34 C35 C36 C38 -3.5(4) . . . . ?
C35 C34 C40 N1 -174.4(2) . . . . ?
C35 C34 C40 C39 4.5(4) . . . . ?
C35 C36 C38 C39 4.1(5) . . . . ?
C36 C38 C39 C40 -0.4(5) . . . . ?
C37 C36 C38 C39 -174.9(3) . . . . ?
C38 C39 C40 N1 174.9(3) . . . . ?
C38 C39 C40 C34 -4.0(4) . . . . ?
C40 N1 C41 C42 -2.1(3) . . . . ?
C40 N1 C41 C47 179.8(2) . . . . ?
C40 N1 C54 C48 179.8(2) . . . . ?
C40 N1 C54 C53 -0.8(5) . . . . ?
C40 C34 C35 C36 -0.8(4) . . . . ?
C41 N1 C40 C34 0.1(3) . . . . ?
C41 N1 C40 C39 -178.8(2) . . . . ?
C41 N1 C54 C48 -1.6(3) . . . . ?
C41 N1 C54 C53 177.8(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C41 C47 C48 C49 179.5(3) . . . . ?
C41 C47 C48 C54 -1.0(3) . . . . ?
C42 C27 C28 C29 -65.4(3) . . . . ?
C42 C27 C28 C33 114.0(2) . . . . ?
C42 C27 C34 C35 170.8(2) . . . . ?
C42 C27 C34 C40 -10.1(3) . . . . ?
C42 C41 C47 C46 2.0(4) . . . . ?
C42 C41 C47 C48 -178.2(2) . . . . ?
C42 C43 C44 C45 -178.2(2) . . . . ?
C42 C43 C44 C46 1.6(4) . . . . ?
C43 C44 C46 C47 -1.4(4) . . . . ?
C44 C46 C47 C41 -0.3(4) . . . . ?
C44 C46 C47 C48 179.9(3) . . . . ?
C45 C44 C46 C47 178.4(3) . . . . ?
C46 C47 C48 C49 -0.7(5) . . . . ?
C46 C47 C48 C54 178.8(3) . . . . ?
C47 C41 C42 C27 175.4(2) . . . . ?
C47 C41 C42 C43 -1.8(3) . . . . ?
C47 C48 C49 C50 178.4(3) . . . . ?
C47 C48 C54 N1 1.6(3) . . . . ?
C47 C48 C54 C53 -177.9(3) . . . . ?
C48 C49 C50 C51 178.5(3) . . . . ?
C48 C49 C50 C52 -0.8(4) . . . . ?
C49 C48 C54 N1 -178.8(2) . . . . ?
C49 C48 C54 C53 1.6(4) . . . . ?
C49 C50 C52 C53 2.0(5) . . . . ?
C50 C52 C53 C54 -1.4(5) . . . . ?
C51 C50 C52 C53 -177.3(3) . . . . ?
C52 C53 C54 N1 -179.8(3) . . . . ?
C52 C53 C54 C48 -0.5(5) . . . . ?
C54 N1 C40 C34 178.6(2) . . . . ?
C54 N1 C40 C39 -0.4(4) . . . . ?
C54 N1 C41 C42 179.1(2) . . . . ?
C54 N1 C41 C47 1.0(3) . . . . ?
C54 C48 C49 C50 -1.0(4) . . . . ?
B1 C4 C5 O1 -2.4(5) . . . . ?
B1 C4 C5 C6 176.8(4) . . . . ?
B1 C8 C9 C10 179.8(3) . . . . ?
B1 C8 C14 O2 -3.1(3) . . . . ?
B1 C8 C14 C13 178.3(2) . . . . ?
B1 C16 C17 O1 -0.1(4) . . . . ?
B1 C16 C17 C18 -179.4(3) . . . . ?

_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 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_b_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2402468'
loop_
_audit_author_name
_audit_author_address
'Quanwei Li'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        2MeCz-BO
_chemical_formula_moiety         'C53 H36 B N O2'
_chemical_formula_sum            'C53 H36 B N O2'
_chemical_formula_weight         729.64
_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                   16.7197(13)
_cell_length_b                   8.8730(5)
_cell_length_c                   26.3102(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.453(7)
_cell_angle_gamma                90
_cell_volume                     3825.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1440
_cell_measurement_theta_min      2.8720
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28489
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   0.50    0.11    --  -46.34   7.00 -32.00   50
  2  ω   -112.00 -58.00   0.50    1.50    -- -105.00 125.00 -90.00  108
  3  ω   -110.00 -70.00   0.50    1.50    -- -105.00 125.00  90.00   80
  4  ω    -71.00 -32.00   0.50    1.50    -- -105.00  61.00  90.00   78
  5  ω    -67.00 -41.00   0.50    1.50    -- -105.00  61.00 120.00   52
  6  ω   -136.00 -59.00   0.50    1.50    -- -105.00  -7.00 151.00  154
  7  ω     45.00 119.00   0.50    0.11    --   46.34 178.00 120.00  148
  8  ω     72.00 176.00   0.50    1.50    --  108.72   7.00 -32.00  208
  9  ω     96.00 157.00   0.50    1.50    --  108.72  61.00-150.00  122
 10  ω     -2.00 120.00   0.50    0.11    --   46.34   7.00 -32.00  244
 11  ω    -85.00 -60.00   0.50    0.11    --  -46.34  -7.00 151.00   50
 12  ω    -26.00   7.00   0.50    0.11    --   46.34  -7.00 151.00   66
 13  ω     36.00  67.00   0.50    1.50    --  108.72 -61.00  90.00   62
 14  ω     40.00  71.00   0.50    1.50    --  108.72 -61.00  60.00   62
 15  ω     40.00  66.00   0.50    1.50    --  108.72 -77.00   0.00   52
 16  ω     67.00 105.00   0.50    1.50    --  108.72 -77.00   0.00   76
 17  ω     -5.00  42.00   0.50    0.11    --   46.34 -38.00 -60.00   94
 18  ω     37.00  68.00   0.50    1.50    --  108.72 -61.00-120.00   62
 19  ω     36.00  70.00   0.50    1.50    --  108.72 -61.00 -60.00   68
 20  ω     37.00  62.00   0.50    1.50    --  108.72 -61.00 -30.00   50
 21  ω     36.00  98.00   0.50    1.50    --  108.72 -95.00   0.00  124
 22  ω     41.00  72.00   0.50    1.50    --  108.72-125.00  60.00   62
 23  ω     82.00 111.00   0.50    1.50    --  108.72-125.00  60.00   58
 24  ω   -116.00 -77.00   0.50    0.11    --  -47.77-125.00   0.00   78
 25  ω     33.00  88.00   0.50    0.11    --   47.77-125.00-120.00  110
 26  ω     57.00  83.00   0.50    0.11    --   47.77-125.00 150.00   52
 27  ω   -169.00 -87.00   0.50    1.50    -- -105.00 -15.00  60.00  164
 28  ω   -154.00-111.00   0.50    1.50    -- -105.00 -48.00  40.87   86
 29  ω   -175.00-150.00   0.50    1.50    -- -105.00 -60.00   0.93   50
 30  ω   -112.00 -80.00   0.50    1.50    -- -105.00 125.00 -60.00   64
 31  ω    -71.00 -32.00   0.50    1.50    -- -105.00  61.00 -30.00   78
 32  ω     74.00 100.00   0.50    1.50    --  108.17 -95.00  60.00   52
 33  ω     80.00 105.00   0.50    1.50    --  108.17 -77.00-120.00   50
 34  ω     35.00  62.00   0.50    1.50    --  108.17 -61.00-150.00   54
 35  ω     38.00  66.00   0.50    1.50    --  108.17 -61.00 120.00   56
 36  ω     36.00  36.50   0.50    1.50    --  108.17 -77.00-120.00    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3278
_reflns_number_total             6624
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.1170
_refine_ls_restrained_S_all      1.049
_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)+(0.1570P)²+2.5730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3542
_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:
 C47(H47), C20(H20), C9(H9), C35(H35), C13(H13), C24(H24), C7(H7), C12(H12),
 C46(H46), C32(H32), C22(H22), C23(H23), C29(H29), C43(H43), C18(H18), C4(H4),
 C42(H42), C31(H31), C52(H52), C3(H3), C30(H30), C49(H49), C51(H51), C50(H50)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C45(H45A,H45B,H45C), C11(H11A,H11B,H11C)
;
_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
O2 O 0.6727(3) 0.5212(5) 0.28159(14) 0.0744(12) Uani 1 1 d . . . . .
O1 O 0.4819(3) 0.2326(5) 0.35710(16) 0.0901(15) Uani 1 1 d . . . . .
N1 N 0.4611(4) 0.7041(6) 0.2389(2) 0.0807(16) Uani 1 1 d . . . . .
C21 C 0.4463(4) 0.2599(7) 0.1712(2) 0.0744(18) Uani 1 1 d . . . . .
C16 C 0.5796(4) 0.3809(6) 0.3231(2) 0.0667(15) Uani 1 1 d . . . . .
C26 C 0.3956(4) 0.3604(6) 0.1391(2) 0.0689(16) Uani 1 1 d . . . . .
C8 C 0.7018(4) 0.5212(6) 0.3766(2) 0.0699(17) Uani 1 1 d . . . . .
C15 C 0.6055(4) 0.4294(7) 0.2783(2) 0.0701(17) Uani 1 1 d . . . . .
C25 C 0.3505(5) 0.3171(7) 0.0916(2) 0.0798(19) Uani 1 1 d . . . . .
C47 C 0.5983(5) 0.7908(7) 0.1530(3) 0.0794(19) Uani 1 1 d . . . . .
H47 H 0.645577 0.847169 0.154349 0.095 Uiso 1 1 calc R U . . .
C14 C 0.7187(4) 0.5644(6) 0.3285(2) 0.0664(16) Uani 1 1 d . . . . .
C19 C 0.4933(5) 0.3028(6) 0.2234(2) 0.0732(18) Uani 1 1 d . . . . .
C20 C 0.5629(4) 0.3929(7) 0.2292(2) 0.0722(17) Uani 1 1 d . . . . .
H20 H 0.580699 0.428313 0.200124 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5190(5) 0.2661(8) 0.4067(2) 0.0785(18) Uani 1 1 d . . . . .
C9 C 0.7585(5) 0.5745(7) 0.4200(2) 0.0789(19) Uani 1 1 d . . . . .
H9 H 0.748933 0.551620 0.452747 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5858(4) 0.3617(7) 0.4207(2) 0.0758(18) Uani 1 1 d . . . . .
C39 C 0.4896(5) 0.7034(7) 0.1935(2) 0.0718(18) Uani 1 1 d . . . . .
C17 C 0.5109(4) 0.2894(7) 0.3156(2) 0.0744(17) Uani 1 1 d . . . . .
C40 C 0.5804(5) 0.8387(6) 0.2490(2) 0.078(2) Uani 1 1 d . . . . .
C36 C 0.5625(5) 0.7158(8) 0.1082(2) 0.082(2) Uani 1 1 d . . . . .
C27 C 0.3793(4) 0.5273(6) 0.1494(2) 0.0754(19) Uani 1 1 d . . . . .
C35 C 0.4912(4) 0.6309(7) 0.1076(2) 0.0744(18) Uani 1 1 d . . . . .
H35 H 0.469104 0.577800 0.077665 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4525(4) 0.6222(7) 0.1492(2) 0.0743(18) Uani 1 1 d . . . . .
C13 C 0.7840(4) 0.6516(7) 0.3243(2) 0.0768(18) Uani 1 1 d . . . . .
H13 H 0.792320 0.679857 0.291684 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3568(6) 0.1691(9) 0.0740(3) 0.100(3) Uani 1 1 d . . . . .
H24 H 0.328060 0.139173 0.041593 0.120 Uiso 1 1 calc R U . . .
C41 C 0.5179(5) 0.7934(7) 0.2759(2) 0.081(2) Uani 1 1 d . . . . .
C33 C 0.3131(4) 0.5644(7) 0.1021(2) 0.0753(17) Uani 1 1 d . . . . .
C10 C 0.8265(5) 0.6576(8) 0.4171(2) 0.083(2) Uani 1 1 d . . . . .
C38 C 0.5608(5) 0.7795(7) 0.1972(2) 0.0776(19) Uani 1 1 d . . . . .
C7 C 0.6119(5) 0.3855(8) 0.4742(2) 0.0830(19) Uani 1 1 d . . . . .
H7 H 0.655518 0.450626 0.484994 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6510(6) 0.9638(8) 0.3269(3) 0.099(3) Uani 1 1 d . . . . .
C53 C 0.3468(5) 0.5486(7) 0.2022(2) 0.080(2) Uani 1 1 d . . . . .
C12 C 0.8382(5) 0.6985(8) 0.3682(3) 0.084(2) Uani 1 1 d . . . . .
H12 H 0.882700 0.757838 0.364907 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2993(4) 0.4427(7) 0.0680(2) 0.0765(18) Uani 1 1 d . . . . .
C46 C 0.6463(5) 0.9235(7) 0.2765(3) 0.090(2) Uani 1 1 d . . . . .
H46 H 0.687708 0.952764 0.259733 0.108 Uiso 1 1 calc R U . . .
C32 C 0.2719(5) 0.6992(8) 0.0902(3) 0.090(2) Uani 1 1 d . . . . .
H32 H 0.279726 0.778861 0.113649 0.107 Uiso 1 1 calc R U . . .
C22 C 0.4501(5) 0.1129(7) 0.1530(3) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.483099 0.042684 0.173501 0.110 Uiso 1 1 calc R U . . .
C23 C 0.4063(6) 0.0697(8) 0.1055(3) 0.099(2) Uani 1 1 d . . . . .
H23 H 0.410175 -0.029099 0.094511 0.119 Uiso 1 1 calc R U . . .
C29 C 0.2458(5) 0.4570(10) 0.0209(3) 0.095(2) Uani 1 1 d . . . . .
H29 H 0.236960 0.377259 -0.002422 0.115 Uiso 1 1 calc R U . . .
C2 C 0.5769(6) 0.3188(10) 0.5113(3) 0.096(2) Uani 1 1 d . . . . .
C43 C 0.5882(7) 0.9142(10) 0.3504(3) 0.110(3) Uani 1 1 d . . . . .
H43 H 0.590903 0.939237 0.385006 0.132 Uiso 1 1 calc R U . . .
C18 C 0.4686(5) 0.2479(7) 0.2670(3) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.423919 0.183711 0.263731 0.099 Uiso 1 1 calc R U . . .
C4 C 0.4826(6) 0.1953(10) 0.4441(3) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.438802 0.130102 0.433947 0.121 Uiso 1 1 calc R U . . .
C42 C 0.5240(6) 0.8329(9) 0.3266(3) 0.101(2) Uani 1 1 d . . . . .
H42 H 0.483921 0.803612 0.344525 0.121 Uiso 1 1 calc R U . . .
C48 C 0.3896(6) 0.6272(8) 0.2444(3) 0.089(2) Uani 1 1 d . . . . .
C31 C 0.2192(5) 0.7132(10) 0.0433(3) 0.107(3) Uani 1 1 d . . . . .
H31 H 0.192398 0.804012 0.034174 0.128 Uiso 1 1 calc R U . . .
C52 C 0.2754(6) 0.4766(9) 0.2065(3) 0.105(3) Uani 1 1 d . . . . .
H52 H 0.246777 0.423859 0.178114 0.126 Uiso 1 1 calc R U . . .
C37 C 0.6004(6) 0.7240(10) 0.0619(3) 0.100(2) Uani 1 1 d . . . . .
H37A H 0.581294 0.812510 0.042236 0.151 Uiso 1 1 calc R U . . .
H37B H 0.585729 0.636115 0.040855 0.151 Uiso 1 1 calc R U . . .
H37C H 0.658649 0.728656 0.072718 0.151 Uiso 1 1 calc R U . . .
C3 C 0.5119(6) 0.2225(10) 0.4953(3) 0.107(3) Uani 1 1 d . . . . .
H3 H 0.487703 0.175340 0.519968 0.129 Uiso 1 1 calc R U . . .
B1 B 0.6256(5) 0.4242(7) 0.3763(3) 0.070(2) Uani 1 1 d . . . . .
C30 C 0.2059(6) 0.5923(13) 0.0095(3) 0.118(3) Uani 1 1 d . . . . .
H30 H 0.169086 0.602646 -0.021845 0.141 Uiso 1 1 calc R U . . .
C49 C 0.3598(7) 0.6315(11) 0.2893(3) 0.118(3) Uani 1 1 d . . . . .
H49 H 0.388225 0.683801 0.317895 0.142 Uiso 1 1 calc R U . . .
C51 C 0.2446(7) 0.4801(12) 0.2518(4) 0.128(4) Uani 1 1 d . . . . .
H51 H 0.196397 0.430303 0.253780 0.154 Uiso 1 1 calc R U . . .
C1 C 0.6089(7) 0.3488(13) 0.5680(3) 0.127(4) Uani 1 1 d . . . . .
H1A H 0.629528 0.256847 0.584905 0.191 Uiso 1 1 calc R U . . .
H1B H 0.565526 0.386681 0.583468 0.191 Uiso 1 1 calc R U . . .
H1C H 0.651953 0.421944 0.571762 0.191 Uiso 1 1 calc R U . . .
C45 C 0.7216(6) 1.0511(9) 0.3566(4) 0.125(4) Uani 1 1 d . . . . .
H45A H 0.760486 0.982879 0.376169 0.187 Uiso 1 1 calc R U . . .
H45B H 0.702506 1.119560 0.379873 0.187 Uiso 1 1 calc R U . . .
H45C H 0.747021 1.107043 0.332918 0.187 Uiso 1 1 calc R U . . .
C50 C 0.2861(8) 0.5568(13) 0.2925(4) 0.134(4) Uani 1 1 d . . . . .
H50 H 0.266261 0.561059 0.323123 0.160 Uiso 1 1 calc R U . . .
C11 C 0.8870(6) 0.7077(11) 0.4650(3) 0.116(3) Uani 1 1 d . . . . .
H11A H 0.858302 0.731474 0.492157 0.175 Uiso 1 1 calc R U . . .
H11B H 0.915716 0.795349 0.456887 0.175 Uiso 1 1 calc R U . . .
H11C H 0.925238 0.627980 0.476231 0.175 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
O2 C15 1.376(8) . ?
O2 C14 1.373(7) . ?
O1 C5 1.362(8) . ?
O1 C17 1.375(9) . ?
N1 C39 1.372(9) . ?
N1 C41 1.453(9) . ?
N1 C48 1.408(10) . ?
C21 C26 1.393(8) . ?
C21 C19 1.491(8) . ?
C21 C22 1.396(9) . ?
C16 C15 1.402(9) . ?
C16 C17 1.387(10) . ?
C16 B1 1.506(9) . ?
C26 C25 1.379(8) . ?
C26 C27 1.539(9) . ?
C8 C14 1.405(9) . ?
C8 C9 1.413(9) . ?
C8 B1 1.537(11) . ?
C15 C20 1.383(8) . ?
C25 C24 1.403(11) . ?
C25 C28 1.466(10) . ?
C47 H47 0.9300 . ?
C47 C36 1.381(9) . ?
C47 C38 1.431(11) . ?
C14 C13 1.360(9) . ?
C19 C20 1.396(10) . ?
C19 C18 1.382(10) . ?
C20 H20 0.9300 . ?
C5 C6 1.392(10) . ?
C5 C4 1.403(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(10) . ?
C6 C7 1.404(9) . ?
C6 B1 1.556(11) . ?
C39 C34 1.405(8) . ?
C39 C38 1.355(10) . ?
C17 C18 1.382(9) . ?
C40 C41 1.431(11) . ?
C40 C38 1.437(9) . ?
C40 C46 1.409(10) . ?
C36 C35 1.408(11) . ?
C36 C37 1.482(12) . ?
C27 C34 1.485(10) . ?
C27 C33 1.528(8) . ?
C27 C53 1.601(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.380(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(11) . ?
C41 C42 1.363(10) . ?
C33 C28 1.394(9) . ?
C33 C32 1.385(10) . ?
C10 C12 1.388(10) . ?
C10 C11 1.516(10) . ?
C7 H7 0.9300 . ?
C7 C2 1.369(11) . ?
C44 C46 1.360(11) . ?
C44 C43 1.391(14) . ?
C44 C45 1.496(11) . ?
C53 C48 1.384(9) . ?
C53 C52 1.379(12) . ?
C12 H12 0.9300 . ?
C28 C29 1.382(9) . ?
C46 H46 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.373(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(10) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.377(13) . ?
C2 C3 1.381(12) . ?
C2 C1 1.505(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.341(13) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.360(11) . ?
C42 H42 0.9300 . ?
C48 C49 1.372(12) . ?
C31 H31 0.9300 . ?
C31 C30 1.382(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.387(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.417(15) . ?
C51 H51 0.9300 . ?
C51 C50 1.341(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C50 H50 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C14 O2 C15 121.8(5) . . ?
C5 O1 C17 121.1(6) . . ?
C39 N1 C41 107.0(6) . . ?
C39 N1 C48 122.3(5) . . ?
C48 N1 C41 130.7(6) . . ?
C26 C21 C19 122.8(5) . . ?
C26 C21 C22 117.0(5) . . ?
C22 C21 C19 120.2(5) . . ?
C15 C16 B1 121.1(6) . . ?
C17 C16 C15 116.4(5) . . ?
C17 C16 B1 122.4(6) . . ?
C21 C26 C27 128.0(5) . . ?
C25 C26 C21 121.9(5) . . ?
C25 C26 C27 110.1(5) . . ?
C14 C8 C9 114.4(6) . . ?
C14 C8 B1 117.7(5) . . ?
C9 C8 B1 127.9(6) . . ?
O2 C15 C16 120.9(5) . . ?
O2 C15 C20 117.4(6) . . ?
C20 C15 C16 121.7(7) . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 C28 109.9(5) . . ?
C24 C25 C28 130.3(6) . . ?
C36 C47 H47 120.9 . . ?
C36 C47 C38 118.3(7) . . ?
C38 C47 H47 120.9 . . ?
O2 C14 C8 123.8(6) . . ?
C13 C14 O2 113.7(5) . . ?
C13 C14 C8 122.5(5) . . ?
C20 C19 C21 121.5(6) . . ?
C18 C19 C21 119.1(6) . . ?
C18 C19 C20 119.4(6) . . ?
C15 C20 C19 120.0(6) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O1 C5 C6 125.0(6) . . ?
O1 C5 C4 113.4(7) . . ?
C6 C5 C4 121.6(6) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 C8 124.6(6) . . ?
C10 C9 H9 117.7 . . ?
C5 C6 C7 115.4(6) . . ?
C5 C6 B1 117.3(6) . . ?
C7 C6 B1 127.2(6) . . ?
N1 C39 C34 123.5(7) . . ?
C38 C39 N1 112.8(6) . . ?
C38 C39 C34 123.5(6) . . ?
O1 C17 C16 120.9(5) . . ?
O1 C17 C18 116.1(6) . . ?
C18 C17 C16 123.0(6) . . ?
C41 C40 C38 108.3(6) . . ?
C46 C40 C41 118.0(6) . . ?
C46 C40 C38 133.7(8) . . ?
C47 C36 C35 119.3(7) . . ?
C47 C36 C37 119.6(7) . . ?
C35 C36 C37 121.1(6) . . ?
C26 C27 C53 111.6(5) . . ?
C34 C27 C26 111.8(6) . . ?
C34 C27 C33 109.9(5) . . ?
C34 C27 C53 110.9(5) . . ?
C33 C27 C26 100.9(4) . . ?
C33 C27 C53 111.4(6) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 C36 123.4(6) . . ?
C34 C35 H35 118.3 . . ?
C39 C34 C27 121.2(6) . . ?
C35 C34 C39 115.4(6) . . ?
C35 C34 C27 123.3(6) . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 H24 120.7 . . ?
C40 C41 N1 105.5(5) . . ?
C42 C41 N1 135.0(8) . . ?
C42 C41 C40 119.4(7) . . ?
C28 C33 C27 111.0(5) . . ?
C32 C33 C27 128.1(6) . . ?
C32 C33 C28 120.8(6) . . ?
C9 C10 C12 117.5(6) . . ?
C9 C10 C11 122.4(7) . . ?
C12 C10 C11 120.1(7) . . ?
C47 C38 C40 133.7(7) . . ?
C39 C38 C47 119.8(6) . . ?
C39 C38 C40 106.4(7) . . ?
C6 C7 H7 118.0 . . ?
C2 C7 C6 124.0(7) . . ?
C2 C7 H7 118.0 . . ?
C46 C44 C43 116.5(7) . . ?
C46 C44 C45 122.2(11) . . ?
C43 C44 C45 121.2(8) . . ?
C48 C53 C27 123.0(7) . . ?
C52 C53 C27 117.8(6) . . ?
C52 C53 C48 119.1(7) . . ?
C13 C12 C10 120.5(7) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C33 C28 C25 107.9(5) . . ?
C29 C28 C25 132.1(7) . . ?
C29 C28 C33 120.0(7) . . ?
C40 C46 H46 119.0 . . ?
C44 C46 C40 122.0(9) . . ?
C44 C46 H46 119.0 . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 H32 120.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.4(6) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C7 C2 C3 118.1(7) . . ?
C7 C2 C1 120.9(8) . . ?
C3 C2 C1 121.0(8) . . ?
C44 C43 H43 117.7 . . ?
C42 C43 C44 124.6(8) . . ?
C42 C43 H43 117.7 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(7) . . ?
C17 C18 H18 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(10) . . ?
C43 C42 H42 120.2 . . ?
C53 C48 N1 118.5(7) . . ?
C49 C48 N1 122.3(7) . . ?
C49 C48 C53 119.1(9) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C53 C52 H52 118.8 . . ?
C53 C52 C51 122.4(8) . . ?
C51 C52 H52 118.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C16 B1 C8 114.7(6) . . ?
C16 B1 C6 113.0(6) . . ?
C8 B1 C6 132.3(5) . . ?
C29 C30 C31 121.7(7) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(9) . . ?
C50 C49 H49 119.7 . . ?
C52 C51 H51 120.8 . . ?
C50 C51 C52 118.5(10) . . ?
C50 C51 H51 120.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(9) . . ?
C51 C50 H50 119.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
O2 C15 C20 C19 -178.6(5) . . . . ?
O2 C14 C13 C12 -177.2(6) . . . . ?
O1 C5 C6 C7 177.3(7) . . . . ?
O1 C5 C6 B1 -5.3(10) . . . . ?
O1 C5 C4 C3 -178.0(8) . . . . ?
O1 C17 C18 C19 178.8(6) . . . . ?
N1 C39 C34 C27 -1.4(9) . . . . ?
N1 C39 C34 C35 -177.9(6) . . . . ?
N1 C39 C38 C47 -179.3(6) . . . . ?
N1 C39 C38 C40 -1.4(7) . . . . ?
N1 C41 C42 C43 177.2(7) . . . . ?
N1 C48 C49 C50 177.7(9) . . . . ?
C21 C26 C25 C24 -1.8(12) . . . . ?
C21 C26 C25 C28 176.5(7) . . . . ?
C21 C26 C27 C34 68.7(9) . . . . ?
C21 C26 C27 C33 -174.6(7) . . . . ?
C21 C26 C27 C53 -56.1(10) . . . . ?
C21 C19 C20 C15 -179.4(6) . . . . ?
C21 C19 C18 C17 -178.8(6) . . . . ?
C21 C22 C23 C24 0.0(14) . . . . ?
C16 C15 C20 C19 -1.4(9) . . . . ?
C16 C17 C18 C19 -2.1(10) . . . . ?
C26 C21 C19 C20 -74.7(10) . . . . ?
C26 C21 C19 C18 107.4(8) . . . . ?
C26 C21 C22 C23 0.3(13) . . . . ?
C26 C25 C24 C23 2.0(13) . . . . ?
C26 C25 C28 C33 -0.6(9) . . . . ?
C26 C25 C28 C29 178.1(8) . . . . ?
C26 C27 C34 C39 -118.8(6) . . . . ?
C26 C27 C34 C35 57.5(7) . . . . ?
C26 C27 C33 C28 -4.8(8) . . . . ?
C26 C27 C33 C32 178.1(8) . . . . ?
C26 C27 C53 C48 116.1(7) . . . . ?
C26 C27 C53 C52 -59.5(8) . . . . ?
C8 C14 C13 C12 1.7(10) . . . . ?
C8 C9 C10 C12 3.4(11) . . . . ?
C8 C9 C10 C11 -177.9(7) . . . . ?
C15 O2 C14 C8 -0.6(9) . . . . ?
C15 O2 C14 C13 178.3(5) . . . . ?
C15 C16 C17 O1 178.2(6) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C15 C16 B1 C8 -0.9(9) . . . . ?
C15 C16 B1 C6 178.8(6) . . . . ?
C25 C26 C27 C34 -112.3(6) . . . . ?
C25 C26 C27 C33 4.4(8) . . . . ?
C25 C26 C27 C53 122.8(6) . . . . ?
C25 C24 C23 C22 -1.1(14) . . . . ?
C25 C28 C29 C30 -179.9(9) . . . . ?
C47 C36 C35 C34 2.5(10) . . . . ?
C14 O2 C15 C16 2.5(9) . . . . ?
C14 O2 C15 C20 179.7(5) . . . . ?
C14 C8 C9 C10 -2.0(10) . . . . ?
C14 C8 B1 C16 2.6(8) . . . . ?
C14 C8 B1 C6 -177.1(7) . . . . ?
C14 C13 C12 C10 -0.2(11) . . . . ?
C19 C21 C26 C25 -177.7(7) . . . . ?
C19 C21 C26 C27 1.1(12) . . . . ?
C19 C21 C22 C23 178.7(8) . . . . ?
C20 C19 C18 C17 3.2(10) . . . . ?
C5 O1 C17 C16 0.9(10) . . . . ?
C5 O1 C17 C18 180.0(6) . . . . ?
C5 C6 C7 C2 1.6(11) . . . . ?
C5 C6 B1 C16 5.1(9) . . . . ?
C5 C6 B1 C8 -175.2(7) . . . . ?
C5 C4 C3 C2 0.0(15) . . . . ?
C9 C8 C14 O2 178.1(6) . . . . ?
C9 C8 C14 C13 -0.7(9) . . . . ?
C9 C8 B1 C16 -177.5(6) . . . . ?
C9 C8 B1 C6 2.8(11) . . . . ?
C9 C10 C12 C13 -2.2(11) . . . . ?
C6 C5 C4 C3 1.5(13) . . . . ?
C6 C7 C2 C3 -0.2(13) . . . . ?
C6 C7 C2 C1 179.4(8) . . . . ?
C39 N1 C41 C40 -1.4(7) . . . . ?
C39 N1 C41 C42 -178.6(8) . . . . ?
C39 N1 C48 C53 -0.2(10) . . . . ?
C39 N1 C48 C49 -178.1(8) . . . . ?
C17 O1 C5 C6 2.2(10) . . . . ?
C17 O1 C5 C4 -178.3(7) . . . . ?
C17 C16 C15 O2 179.6(5) . . . . ?
C17 C16 C15 C20 2.5(9) . . . . ?
C17 C16 B1 C8 177.8(6) . . . . ?
C17 C16 B1 C6 -2.5(9) . . . . ?
C40 C41 C42 C43 0.4(11) . . . . ?
C36 C47 C38 C39 -3.5(10) . . . . ?
C36 C47 C38 C40 179.2(6) . . . . ?
C36 C35 C34 C39 -0.8(9) . . . . ?
C36 C35 C34 C27 -177.2(6) . . . . ?
C27 C26 C25 C24 179.2(7) . . . . ?
C27 C26 C25 C28 -2.6(9) . . . . ?
C27 C33 C28 C25 3.6(9) . . . . ?
C27 C33 C28 C29 -175.3(7) . . . . ?
C27 C33 C32 C31 174.4(8) . . . . ?
C27 C53 C48 N1 6.3(10) . . . . ?
C27 C53 C48 C49 -175.7(7) . . . . ?
C27 C53 C52 C51 175.9(9) . . . . ?
C34 C39 C38 C47 5.5(9) . . . . ?
C34 C39 C38 C40 -176.5(5) . . . . ?
C34 C27 C33 C28 113.3(7) . . . . ?
C34 C27 C33 C32 -63.8(10) . . . . ?
C34 C27 C53 C48 -9.2(8) . . . . ?
C34 C27 C53 C52 175.1(6) . . . . ?
C24 C25 C28 C33 177.4(9) . . . . ?
C24 C25 C28 C29 -3.9(15) . . . . ?
C41 N1 C39 C34 176.9(6) . . . . ?
C41 N1 C39 C38 1.8(7) . . . . ?
C41 N1 C48 C53 -179.4(6) . . . . ?
C41 N1 C48 C49 2.7(12) . . . . ?
C41 C40 C38 C47 177.9(7) . . . . ?
C41 C40 C38 C39 0.4(7) . . . . ?
C41 C40 C46 C44 -0.8(10) . . . . ?
C33 C27 C34 C39 130.1(6) . . . . ?
C33 C27 C34 C35 -53.7(8) . . . . ?
C33 C27 C53 C48 -131.9(6) . . . . ?
C33 C27 C53 C52 52.4(8) . . . . ?
C33 C28 C29 C30 -1.3(12) . . . . ?
C33 C32 C31 C30 2.2(14) . . . . ?
C38 C47 C36 C35 -0.3(10) . . . . ?
C38 C47 C36 C37 -179.4(6) . . . . ?
C38 C39 C34 C27 173.2(6) . . . . ?
C38 C39 C34 C35 -3.3(9) . . . . ?
C38 C40 C41 N1 0.7(7) . . . . ?
C38 C40 C41 C42 178.3(6) . . . . ?
C38 C40 C46 C44 -178.7(6) . . . . ?
C7 C6 B1 C16 -177.8(6) . . . . ?
C7 C6 B1 C8 1.8(12) . . . . ?
C7 C2 C3 C4 -0.6(14) . . . . ?
C44 C43 C42 C41 0.2(13) . . . . ?
C53 C27 C34 C39 6.5(8) . . . . ?
C53 C27 C34 C35 -177.2(6) . . . . ?
C53 C27 C33 C28 -123.4(6) . . . . ?
C53 C27 C33 C32 59.5(10) . . . . ?
C53 C48 C49 C50 -0.2(14) . . . . ?
C53 C52 C51 C50 0.2(17) . . . . ?
C28 C25 C24 C23 -175.8(9) . . . . ?
C28 C33 C32 C31 -2.4(13) . . . . ?
C28 C29 C30 C31 1.1(15) . . . . ?
C46 C40 C41 N1 -177.8(5) . . . . ?
C46 C40 C41 C42 -0.1(10) . . . . ?
C46 C40 C38 C47 -4.0(12) . . . . ?
C46 C40 C38 C39 178.5(7) . . . . ?
C46 C44 C43 C42 -1.1(13) . . . . ?
C32 C33 C28 C25 -179.1(7) . . . . ?
C32 C33 C28 C29 2.0(12) . . . . ?
C32 C31 C30 C29 -1.5(16) . . . . ?
C22 C21 C26 C25 0.6(11) . . . . ?
C22 C21 C26 C27 179.5(8) . . . . ?
C22 C21 C19 C20 107.0(8) . . . . ?
C22 C21 C19 C18 -70.9(10) . . . . ?
C43 C44 C46 C40 1.3(11) . . . . ?
C18 C19 C20 C15 -1.5(9) . . . . ?
C4 C5 C6 C7 -2.1(10) . . . . ?
C4 C5 C6 B1 175.3(7) . . . . ?
C48 N1 C39 C34 -2.5(10) . . . . ?
C48 N1 C39 C38 -177.6(6) . . . . ?
C48 N1 C41 C40 177.9(6) . . . . ?
C48 N1 C41 C42 0.8(13) . . . . ?
C48 C53 C52 C51 0.0(13) . . . . ?
C48 C49 C50 C51 0.4(18) . . . . ?
C52 C53 C48 N1 -178.0(7) . . . . ?
C52 C53 C48 C49 -0.1(11) . . . . ?
C52 C51 C50 C49 -0.4(18) . . . . ?
C37 C36 C35 C34 -178.5(7) . . . . ?
B1 C16 C15 O2 -1.6(9) . . . . ?
B1 C16 C15 C20 -178.7(6) . . . . ?
B1 C16 C17 O1 -0.5(9) . . . . ?
B1 C16 C17 C18 -179.5(6) . . . . ?
B1 C8 C14 O2 -2.0(9) . . . . ?
B1 C8 C14 C13 179.2(6) . . . . ?
B1 C8 C9 C10 178.1(7) . . . . ?
B1 C6 C7 C2 -175.5(7) . . . . ?
C1 C2 C3 C4 179.8(9) . . . . ?
C45 C44 C46 C40 178.7(6) . . . . ?
C45 C44 C43 C42 -178.5(8) . . . . ?
C11 C10 C12 C13 179.1(7) . . . . ?


_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
;
