# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_230312lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2347003'
loop_
_audit_author_name
_audit_author_address
'Tien-Lin Wu'
;NTHU
Taiwan
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TTABN
_chemical_formula_moiety         '2(C48 H42 B N3)'
_chemical_formula_sum            'C96 H84 B2 N6'
_chemical_formula_weight         1343.31
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7232(2)
_cell_length_b                   9.88890(10)
_cell_length_c                   51.6585(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.7230(10)
_cell_angle_gamma                90
_cell_volume                     7495.75(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25541
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      73.0580
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            54420
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  64.00   0.50    3.08    --   61.89 -95.00  30.00   80
  2  ω     24.00  70.00   0.50    3.08    --   61.89 -95.00   0.00   92
  3  ω     24.00  64.00   0.50    3.08    --   61.89 -95.00-150.00   80
  4  ω     24.00  67.00   0.50    3.08    --   61.89 -95.00 -60.00   86
  5  ω     57.00  99.00   0.50    3.08    --   61.89   0.00 -30.00   84
  6  ω     44.00  69.00   0.50    3.08    --   61.89 -95.00  90.00   50
  7  ω     27.00  64.00   0.50    3.08    --   61.89 -95.00-120.00   74
  8  ω     24.00  64.00   0.50    3.08    --   61.89 -95.00 120.00   80
  9  ω     32.00  58.00   0.50    3.08    --   61.89 -95.00-180.00   52
 10  ω    -95.00 -36.00   0.50    3.08    --  -64.95   0.00 -90.00  118
 11  ω    -70.00 -45.00   0.50    3.08    --  -64.95 -15.00  30.00   50
 12  ω   -105.00 -74.00   0.50    3.08    --  -64.95 -15.00  30.00   62
 13  ω     52.00  82.00   0.50    3.08    --   73.73 -95.00-150.00   60
 14  ω     37.00  77.00   0.50    3.08    --   74.76-125.00 150.00   80
 15  ω     57.00  82.00   0.50    3.08    --   74.76 -95.00 120.00   50
 16  ω     37.00  77.00   0.50    3.08    --   74.76 -95.00-120.00   80
 17  ω     36.00  98.00   0.50    3.08    --   74.76-125.00  30.00  124
 18  ω     38.00  64.00   0.50    3.08    --   74.76 -95.00 -90.00   52
 19  ω     56.00  81.00   0.50    3.08    --   74.76 -95.00-180.00   50
 20  ω     39.00  64.00   0.50    3.08    --   74.76-125.00 -60.00   50
 21  ω   -120.00 -78.00   0.50    3.08    --  -77.70-125.00 -60.00   84
 22  ω   -117.00 -75.00   0.50    3.08    --  -77.70-125.00-120.00   84
 23  ω   -118.00 -92.00   0.50    3.08    --  -77.70-125.00 150.00   52
 24  ω   -102.00 -75.00   0.50    3.08    --  -77.70-125.00 -30.00   54
 25  ω   -115.00 -79.00   0.50    3.08    --  -77.70   0.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0518159000
_diffrn_orient_matrix_UB_12      0.1353940000
_diffrn_orient_matrix_UB_13      -0.0020107000
_diffrn_orient_matrix_UB_21      0.0451659000
_diffrn_orient_matrix_UB_22      0.0420794000
_diffrn_orient_matrix_UB_23      0.0267596000
_diffrn_orient_matrix_UB_31      0.0793429000
_diffrn_orient_matrix_UB_32      0.0645390000
_diffrn_orient_matrix_UB_33      -0.0132564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11515
_reflns_number_total             13332
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00057(4)
_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   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         13332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+6.8119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35), C39(H39), C40(H40), C42(H42), C45(H45), C46(H46), C48(H48),
 C49(H49), C54(H54), C56(H56), C61(H61), C63(H63), C64(H64), C69(H69), C70(H70),
  C72(H72), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C83(H83),
 C84(H84), C86(H86), C87(H87), C91(H91), C93(H93), C94(H94), C97(H97), C98(H98),
  C100(H100), C101(H101)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C88(H88A,H88B,H88C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F),
 C104(H10G,H10H,H10I)
;
_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
B7 B 0.48413(15) 0.7179(2) 0.38019(4) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.61801(13) 0.7985(2) 0.35611(4) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.65781(13) 0.8317(2) 0.33339(4) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.721545 0.847648 0.333791 0.024 Uiso 1 1 calc R U . . .
C3 C 0.60348(13) 0.8415(2) 0.31010(4) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.50973(13) 0.8192(2) 0.30927(4) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.472736 0.828506 0.293410 0.025 Uiso 1 1 calc R U . . .
C5 C 0.47103(13) 0.7829(2) 0.33203(4) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.52406(13) 0.7674(2) 0.35606(4) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.55302(13) 0.6950(2) 0.40402(4) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.53500(14) 0.6302(2) 0.42736(4) 0.0258(5) Uani 1 1 d . . . . .
H9 H 0.477028 0.588904 0.428174 0.031 Uiso 1 1 calc R U . . .
C10 C 0.59603(15) 0.6225(2) 0.44913(4) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.68059(14) 0.6863(2) 0.44791(4) 0.0276(5) Uani 1 1 d . . . . .
H11 H 0.722282 0.688744 0.462946 0.033 Uiso 1 1 calc R U . . .
C12 C 0.70426(14) 0.7453(2) 0.42532(4) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.762485 0.786133 0.424818 0.028 Uiso 1 1 calc R U . . .
C13 C 0.64289(13) 0.7456(2) 0.40290(4) 0.0202(4) Uani 1 1 d . . . . .
C16 C 0.60612(13) 0.8298(2) 0.26226(4) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.57844(14) 0.6970(2) 0.25790(4) 0.0259(5) Uani 1 1 d . . . . .
H17 H 0.581313 0.634458 0.271903 0.031 Uiso 1 1 calc R U . . .
C18 C 0.54660(15) 0.6553(2) 0.23318(4) 0.0273(5) Uani 1 1 d . . . . .
H18 H 0.527407 0.564288 0.230558 0.033 Uiso 1 1 calc R U . . .
C19 C 0.54200(14) 0.7435(2) 0.21207(4) 0.0236(4) Uani 1 1 d . . . . .
C20 C 0.56937(14) 0.8763(2) 0.21678(4) 0.0263(5) Uani 1 1 d . . . . .
H20 H 0.566622 0.938824 0.202778 0.032 Uiso 1 1 calc R U . . .
C21 C 0.60066(14) 0.9198(2) 0.24149(4) 0.0253(5) Uani 1 1 d . . . . .
H21 H 0.618401 1.011386 0.244217 0.030 Uiso 1 1 calc R U . . .
C22 C 0.73269(13) 0.9344(2) 0.28849(4) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.75306(14) 1.0496(2) 0.30339(4) 0.0244(4) Uani 1 1 d . . . . .
H23 H 0.706750 1.092293 0.312225 0.029 Uiso 1 1 calc R U . . .
C24 C 0.84065(15) 1.1022(2) 0.30538(4) 0.0268(5) Uani 1 1 d . . . . .
H24 H 0.853821 1.179237 0.316003 0.032 Uiso 1 1 calc R U . . .
C25 C 0.90955(14) 1.0449(2) 0.29222(4) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.88761(14) 0.9322(2) 0.27687(4) 0.0284(5) Uani 1 1 d . . . . .
H26 H 0.933260 0.892262 0.267379 0.034 Uiso 1 1 calc R U . . .
C27 C 0.80095(14) 0.8766(2) 0.27505(4) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.788139 0.798752 0.264594 0.031 Uiso 1 1 calc R U . . .
C28 C 1.00474(16) 1.1037(3) 0.29450(5) 0.0386(6) Uani 1 1 d . . . . .
H28A H 1.049475 1.030325 0.294532 0.058 Uiso 1 1 calc R U . . .
H28B H 1.014328 1.155155 0.310708 0.058 Uiso 1 1 calc R U . . .
H28C H 1.012082 1.163808 0.279727 0.058 Uiso 1 1 calc R U . . .
C29 C 0.50936(16) 0.6970(2) 0.18513(4) 0.0314(5) Uani 1 1 d . . . . .
H29A H 0.452297 0.743333 0.179479 0.047 Uiso 1 1 calc R U . . .
H29B H 0.499005 0.599148 0.185251 0.047 Uiso 1 1 calc R U . . .
H29C H 0.555545 0.718393 0.173135 0.047 Uiso 1 1 calc R U . . .
C30 C 0.76586(13) 0.8376(2) 0.37872(4) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.78743(13) 0.9738(2) 0.37772(4) 0.0211(4) Uani 1 1 d . . . . .
H31 H 0.741752 1.040411 0.379313 0.025 Uiso 1 1 calc R U . . .
C32 C 0.87655(14) 1.0119(2) 0.37435(4) 0.0243(4) Uani 1 1 d . . . . .
H32 H 0.891330 1.105249 0.373640 0.029 Uiso 1 1 calc R U . . .
C33 C 0.94449(14) 0.9161(2) 0.37201(4) 0.0254(5) Uani 1 1 d . . . . .
C34 C 0.92100(14) 0.7797(2) 0.37342(4) 0.0250(5) Uani 1 1 d . . . . .
H34 H 0.966714 0.712830 0.372123 0.030 Uiso 1 1 calc R U . . .
C35 C 0.83243(13) 0.7397(2) 0.37668(4) 0.0208(4) Uani 1 1 d . . . . .
H35 H 0.817491 0.646467 0.377504 0.025 Uiso 1 1 calc R U . . .
C36 C 1.04056(15) 0.9591(3) 0.36813(6) 0.0405(6) Uani 1 1 d . . . . .
H36A H 1.040130 1.051451 0.361249 0.061 Uiso 1 1 calc R U . . .
H36B H 1.066584 0.897678 0.355808 0.061 Uiso 1 1 calc R U . . .
H36C H 1.077475 0.956060 0.384791 0.061 Uiso 1 1 calc R U . . .
C38 C 0.33127(13) 0.7224(2) 0.35296(4) 0.0209(4) Uani 1 1 d . . . . .
C39 C 0.23632(13) 0.7033(2) 0.34968(4) 0.0240(4) Uani 1 1 d . . . . .
H39 H 0.204775 0.715352 0.333045 0.029 Uiso 1 1 calc R U . . .
C40 C 0.18897(14) 0.6672(2) 0.37057(4) 0.0262(5) Uani 1 1 d . . . . .
H40 H 0.125259 0.651286 0.367884 0.031 Uiso 1 1 calc R U . . .
C41 C 0.23179(14) 0.6535(2) 0.39549(4) 0.0249(5) Uani 1 1 d . . . . .
C42 C 0.32520(14) 0.6711(2) 0.39831(4) 0.0225(4) Uani 1 1 d . . . . .
H42 H 0.355181 0.661755 0.415220 0.027 Uiso 1 1 calc R U . . .
C43 C 0.37898(13) 0.7020(2) 0.37767(4) 0.0195(4) Uani 1 1 d . . . . .
C44 C 0.32316(13) 0.8016(2) 0.30785(4) 0.0213(4) Uani 1 1 d . . . . .
C45 C 0.29451(14) 0.9342(2) 0.30458(4) 0.0254(5) Uani 1 1 d . . . . .
H45 H 0.307592 0.998298 0.318064 0.030 Uiso 1 1 calc R U . . .
C46 C 0.24636(14) 0.9733(2) 0.28143(4) 0.0279(5) Uani 1 1 d . . . . .
H46 H 0.226372 1.064229 0.279279 0.033 Uiso 1 1 calc R U . . .
C47 C 0.22718(14) 0.8806(2) 0.26139(4) 0.0264(5) Uani 1 1 d . . . . .
C48 C 0.25674(14) 0.7481(2) 0.26501(4) 0.0262(5) Uani 1 1 d . . . . .
H48 H 0.244376 0.683855 0.251502 0.031 Uiso 1 1 calc R U . . .
C49 C 0.30433(13) 0.7081(2) 0.28821(4) 0.0234(4) Uani 1 1 d . . . . .
H49 H 0.323739 0.616933 0.290515 0.028 Uiso 1 1 calc R U . . .
C50 C 0.17395(17) 0.9228(3) 0.23651(4) 0.0388(6) Uani 1 1 d . . . . .
H50A H 0.192335 0.867085 0.222146 0.058 Uiso 1 1 calc R U . . .
H50B H 0.186271 1.018149 0.232980 0.058 Uiso 1 1 calc R U . . .
H50C H 0.108672 0.910593 0.238227 0.058 Uiso 1 1 calc R U . . .
C51 C 0.17925(15) 0.6160(3) 0.41837(5) 0.0345(5) Uani 1 1 d . . . . .
H51A H 0.114719 0.604212 0.412519 0.052 Uiso 1 1 calc R U . . .
H51B H 0.185568 0.688103 0.431411 0.052 Uiso 1 1 calc R U . . .
H51C H 0.203394 0.531345 0.426034 0.052 Uiso 1 1 calc R U . . .
C52 C 0.57133(17) 0.5515(3) 0.47346(4) 0.0388(6) Uani 1 1 d . . . . .
H52A H 0.508672 0.574760 0.476822 0.058 Uiso 1 1 calc R U . . .
H52B H 0.613049 0.580228 0.488195 0.058 Uiso 1 1 calc R U . . .
H52C H 0.576234 0.453515 0.471145 0.058 Uiso 1 1 calc R U . . .
N14 N 0.67216(10) 0.79670(17) 0.37967(3) 0.0185(3) Uani 1 1 d . . . . .
N15 N 0.64350(11) 0.87565(19) 0.28713(3) 0.0231(4) Uani 1 1 d . . . . .
N37 N 0.37648(11) 0.76273(17) 0.33140(3) 0.0203(4) Uani 1 1 d . . . . .
B59 B -0.02526(15) 0.3767(2) 0.36344(4) 0.0194(5) Uani 1 1 d . . . . .
C53 C 0.11591(13) 0.2819(2) 0.38891(4) 0.0195(4) Uani 1 1 d . . . . .
C54 C 0.16160(14) 0.2366(2) 0.41202(4) 0.0225(4) Uani 1 1 d . . . . .
H54 H 0.225395 0.220510 0.412950 0.027 Uiso 1 1 calc R U . . .
C55 C 0.11334(14) 0.2152(2) 0.43369(4) 0.0233(4) Uani 1 1 d . . . . .
C56 C 0.01957(14) 0.2406(2) 0.43280(4) 0.0233(4) Uani 1 1 d . . . . .
H56 H -0.013454 0.221685 0.447426 0.028 Uiso 1 1 calc R U . . .
C57 C -0.02468(13) 0.2939(2) 0.41018(4) 0.0199(4) Uani 1 1 d . . . . .
C58 C 0.02204(13) 0.3167(2) 0.38759(4) 0.0188(4) Uani 1 1 d . . . . .
C60 C 0.03733(13) 0.4108(2) 0.34179(4) 0.0192(4) Uani 1 1 d . . . . .
C61 C 0.01398(13) 0.4958(2) 0.32034(4) 0.0222(4) Uani 1 1 d . . . . .
H61 H -0.043605 0.539683 0.319403 0.027 Uiso 1 1 calc R U . . .
C62 C 0.07000(14) 0.5190(2) 0.30060(4) 0.0237(4) Uani 1 1 d . . . . .
C63 C 0.15215(14) 0.4464(2) 0.30148(4) 0.0241(4) Uani 1 1 d . . . . .
H63 H 0.188633 0.451301 0.287175 0.029 Uiso 1 1 calc R U . . .
C64 C 0.18100(13) 0.3680(2) 0.32266(4) 0.0225(4) Uani 1 1 d . . . . .
H64 H 0.237687 0.321880 0.323021 0.027 Uiso 1 1 calc R U . . .
C65 C 0.12672(13) 0.3562(2) 0.34374(4) 0.0198(4) Uani 1 1 d . . . . .
C68 C 0.25073(14) 0.1180(2) 0.45713(4) 0.0246(5) Uani 1 1 d . . . . .
C69 C 0.31847(16) 0.1770(3) 0.47363(4) 0.0344(5) Uani 1 1 d . . . . .
H69 H 0.303381 0.247594 0.484986 0.041 Uiso 1 1 calc R U . . .
C70 C 0.40780(16) 0.1339(3) 0.47368(5) 0.0380(6) Uani 1 1 d . . . . .
H70 H 0.453090 0.174726 0.485315 0.046 Uiso 1 1 calc R U . . .
C71 C 0.43286(15) 0.0323(3) 0.45712(4) 0.0310(5) Uani 1 1 d . . . . .
C72 C 0.36418(15) -0.0277(2) 0.44103(4) 0.0272(5) Uani 1 1 d . . . . .
H72 H 0.379262 -0.098558 0.429724 0.033 Uiso 1 1 calc R U . . .
C73 C 0.27407(14) 0.0132(2) 0.44105(4) 0.0252(5) Uani 1 1 d . . . . .
H73 H 0.228235 -0.030505 0.430046 0.030 Uiso 1 1 calc R U . . .
C74 C 0.12176(14) 0.1806(3) 0.48124(4) 0.0287(5) Uani 1 1 d . . . . .
C75 C 0.12229(17) 0.0713(3) 0.49786(5) 0.0413(6) Uani 1 1 d . . . . .
H75 H 0.146177 -0.012963 0.492769 0.050 Uiso 1 1 calc R U . . .
C76 C 0.08809(19) 0.0840(4) 0.52197(5) 0.0559(9) Uani 1 1 d . . . . .
H76 H 0.090892 0.008601 0.533409 0.067 Uiso 1 1 calc R U . . .
C77 C 0.05035(18) 0.2025(4) 0.52970(5) 0.0590(10) Uani 1 1 d . . . . .
C78 C 0.04973(18) 0.3117(4) 0.51291(5) 0.0539(8) Uani 1 1 d . . . . .
H78 H 0.023874 0.394834 0.517864 0.065 Uiso 1 1 calc R U . . .
C79 C 0.08609(17) 0.3024(3) 0.48898(5) 0.0395(6) Uani 1 1 d . . . . .
H79 H 0.086484 0.379332 0.477972 0.047 Uiso 1 1 calc R U . . .
C80 C 0.0105(2) 0.2107(6) 0.55578(6) 0.1027(18) Uani 1 1 d . . . . .
H80A H 0.000537 0.305620 0.560171 0.154 Uiso 1 1 calc R U . . .
H80B H 0.052934 0.169571 0.569141 0.154 Uiso 1 1 calc R U . . .
H80C H -0.047663 0.162071 0.554899 0.154 Uiso 1 1 calc R U . . .
C81 C 0.53103(16) -0.0093(3) 0.45655(5) 0.0452(7) Uani 1 1 d . . . . .
H81A H 0.534226 -0.097174 0.447909 0.068 Uiso 1 1 calc R U . . .
H81B H 0.559196 -0.016160 0.474357 0.068 Uiso 1 1 calc R U . . .
H81C H 0.563575 0.058464 0.446999 0.068 Uiso 1 1 calc R U . . .
C82 C 0.25678(13) 0.2489(2) 0.36892(4) 0.0198(4) Uani 1 1 d . . . . .
C83 C 0.27901(14) 0.1130(2) 0.36829(4) 0.0215(4) Uani 1 1 d . . . . .
H83 H 0.232847 0.047266 0.364372 0.026 Uiso 1 1 calc R U . . .
C84 C 0.36910(14) 0.0732(2) 0.37342(4) 0.0227(4) Uani 1 1 d . . . . .
H84 H 0.383912 -0.020194 0.372966 0.027 Uiso 1 1 calc R U . . .
C85 C 0.43832(13) 0.1672(2) 0.37923(4) 0.0220(4) Uani 1 1 d . . . . .
C86 C 0.41462(14) 0.3037(2) 0.37921(4) 0.0239(4) Uani 1 1 d . . . . .
H86 H 0.460775 0.369775 0.382778 0.029 Uiso 1 1 calc R U . . .
C87 C 0.32477(13) 0.3447(2) 0.37408(4) 0.0230(4) Uani 1 1 d . . . . .
H87 H 0.309848 0.438146 0.374101 0.028 Uiso 1 1 calc R U . . .
C88 C 0.53589(14) 0.1222(2) 0.38488(4) 0.0299(5) Uani 1 1 d . . . . .
H88A H 0.566958 0.124229 0.368815 0.045 Uiso 1 1 calc R U . . .
H88B H 0.537076 0.029894 0.391811 0.045 Uiso 1 1 calc R U . . .
H88C H 0.567003 0.183166 0.397668 0.045 Uiso 1 1 calc R U . . .
C90 C -0.12961(13) 0.3934(2) 0.36360(4) 0.0191(4) Uani 1 1 d . . . . .
C91 C -0.18903(13) 0.4291(2) 0.34186(4) 0.0203(4) Uani 1 1 d . . . . .
H91 H -0.163596 0.440913 0.325701 0.024 Uiso 1 1 calc R U . . .
C92 C -0.28196(13) 0.4481(2) 0.34252(4) 0.0215(4) Uani 1 1 d . . . . .
C93 C -0.31758(13) 0.4323(2) 0.36661(4) 0.0237(4) Uani 1 1 d . . . . .
H93 H -0.380583 0.448866 0.367952 0.028 Uiso 1 1 calc R U . . .
C94 C -0.26401(13) 0.3936(2) 0.38841(4) 0.0234(4) Uani 1 1 d . . . . .
H94 H -0.290542 0.382480 0.404425 0.028 Uiso 1 1 calc R U . . .
C95 C -0.17001(13) 0.3704(2) 0.38717(4) 0.0196(4) Uani 1 1 d . . . . .
C96 C -0.16248(13) 0.3059(2) 0.43310(4) 0.0239(4) Uani 1 1 d . . . . .
C97 C -0.16201(15) 0.4082(2) 0.45118(4) 0.0305(5) Uani 1 1 d . . . . .
H97 H -0.134252 0.492541 0.447893 0.037 Uiso 1 1 calc R U . . .
C98 C -0.20239(18) 0.3876(3) 0.47430(5) 0.0398(6) Uani 1 1 d . . . . .
H98 H -0.201159 0.458058 0.486831 0.048 Uiso 1 1 calc R U . . .
C99 C -0.24445(16) 0.2658(3) 0.47935(5) 0.0377(6) Uani 1 1 d . . . . .
C100 C -0.24491(15) 0.1643(3) 0.46076(4) 0.0352(6) Uani 1 1 d . . . . .
H100 H -0.273682 0.080479 0.463799 0.042 Uiso 1 1 calc R U . . .
C101 C -0.20376(14) 0.1838(2) 0.43771(4) 0.0295(5) Uani 1 1 d . . . . .
H101 H -0.204080 0.113314 0.425211 0.035 Uiso 1 1 calc R U . . .
C102 C -0.2881(2) 0.2438(4) 0.50455(5) 0.0585(9) Uani 1 1 d . . . . .
H10A H -0.345963 0.293131 0.504007 0.088 Uiso 1 1 calc R U . . .
H10B H -0.247187 0.276994 0.519092 0.088 Uiso 1 1 calc R U . . .
H10C H -0.299415 0.147070 0.506863 0.088 Uiso 1 1 calc R U . . .
C103 C -0.34137(14) 0.4863(2) 0.31844(4) 0.0271(5) Uani 1 1 d . . . . .
H10D H -0.310443 0.555163 0.308745 0.041 Uiso 1 1 calc R U . . .
H10E H -0.399421 0.522328 0.323433 0.041 Uiso 1 1 calc R U . . .
H10F H -0.352845 0.406068 0.307515 0.041 Uiso 1 1 calc R U . . .
C104 C 0.04557(15) 0.6224(2) 0.27966(4) 0.0312(5) Uani 1 1 d . . . . .
H10G H -0.020531 0.636601 0.278079 0.047 Uiso 1 1 calc R U . . .
H10H H 0.064977 0.589684 0.263081 0.047 Uiso 1 1 calc R U . . .
H10I H 0.076397 0.707954 0.284244 0.047 Uiso 1 1 calc R U . . .
N66 N 0.16254(11) 0.29107(17) 0.36652(3) 0.0197(4) Uani 1 1 d . . . . .
N67 N 0.15893(12) 0.1658(2) 0.45674(3) 0.0274(4) Uani 1 1 d . . . . .
N89 N -0.11736(11) 0.32543(18) 0.40952(3) 0.0208(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B7 C6 1.503(3) . ?
B7 C8 1.546(3) . ?
B7 C43 1.551(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.417(3) . ?
C1 N14 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 C4 1.395(3) . ?
C3 N15 1.409(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.419(3) . ?
C5 N37 1.404(2) . ?
C8 C9 1.410(3) . ?
C8 C13 1.420(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 C11 1.401(3) . ?
C10 C52 1.510(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(3) . ?
C13 N14 1.402(2) . ?
C16 C17 1.388(3) . ?
C16 C21 1.391(3) . ?
C16 N15 1.429(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C20 1.389(3) . ?
C19 C29 1.506(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.391(3) . ?
C22 N15 1.432(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 C26 1.390(3) . ?
C25 C28 1.513(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.385(3) . ?
C30 C35 1.388(3) . ?
C30 N14 1.442(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 C34 1.395(3) . ?
C33 C36 1.506(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.407(3) . ?
C38 C43 1.420(3) . ?
C38 N37 1.402(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 C42 1.382(3) . ?
C41 C51 1.511(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.413(3) . ?
C44 C45 1.383(3) . ?
C44 C49 1.384(3) . ?
C44 N37 1.444(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(3) . ?
C47 C48 1.389(3) . ?
C47 C50 1.508(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
B59 C58 1.500(3) . ?
B59 C60 1.544(3) . ?
B59 C90 1.546(3) . ?
C53 C54 1.395(3) . ?
C53 C58 1.421(3) . ?
C53 N66 1.396(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 C56 1.400(3) . ?
C55 N67 1.406(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C57 C58 1.421(3) . ?
C57 N89 1.398(2) . ?
C60 C61 1.411(3) . ?
C60 C65 1.418(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(3) . ?
C62 C63 1.404(3) . ?
C62 C104 1.510(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.408(3) . ?
C65 N66 1.406(2) . ?
C68 C69 1.386(3) . ?
C68 C73 1.389(3) . ?
C68 N67 1.430(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(3) . ?
C71 C72 1.388(3) . ?
C71 C81 1.505(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(3) . ?
C74 C79 1.386(3) . ?
C74 N67 1.427(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.371(5) . ?
C77 C78 1.384(5) . ?
C77 C80 1.515(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(4) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.385(3) . ?
C82 C87 1.388(3) . ?
C82 N66 1.444(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(3) . ?
C85 C86 1.394(3) . ?
C85 C88 1.509(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.388(3) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 C91 1.410(3) . ?
C90 C95 1.417(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.384(3) . ?
C92 C93 1.398(3) . ?
C92 C103 1.509(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.375(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.410(3) . ?
C95 N89 1.409(2) . ?
C96 C97 1.376(3) . ?
C96 C101 1.382(3) . ?
C96 N89 1.447(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.392(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.389(4) . ?
C99 C100 1.388(4) . ?
C99 C102 1.514(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.393(3) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 B7 C8 115.62(18) . . ?
C6 B7 C43 114.80(18) . . ?
C8 B7 C43 129.54(18) . . ?
C2 C1 C6 121.86(17) . . ?
C2 C1 N14 119.11(17) . . ?
N14 C1 C6 119.02(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.51(18) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.83(18) . . ?
C2 C3 N15 119.60(17) . . ?
C4 C3 N15 119.56(17) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.10(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.11(17) . . ?
C4 C5 N37 119.33(17) . . ?
N37 C5 C6 118.56(17) . . ?
C1 C6 B7 121.16(18) . . ?
C1 C6 C5 116.42(17) . . ?
C5 C6 B7 122.41(18) . . ?
C9 C8 B7 126.17(18) . . ?
C9 C8 C13 115.90(18) . . ?
C13 C8 B7 117.91(17) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 C8 124.4(2) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 117.32(19) . . ?
C9 C10 C52 121.2(2) . . ?
C11 C10 C52 121.50(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.16(19) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.55(19) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.14(18) . . ?
N14 C13 C8 120.98(17) . . ?
N14 C13 C12 118.87(17) . . ?
C17 C16 C21 118.84(18) . . ?
C17 C16 N15 122.17(18) . . ?
C21 C16 N15 118.94(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.22(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(2) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C29 121.6(2) . . ?
C20 C19 C18 117.36(19) . . ?
C20 C19 C29 121.07(19) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 N15 120.87(18) . . ?
C27 C22 C23 118.71(19) . . ?
C27 C22 N15 120.42(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.49(19) . . ?
C24 C25 C28 121.0(2) . . ?
C26 C25 C28 121.5(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.63(18) . . ?
C31 C30 N14 119.78(18) . . ?
C35 C30 N14 119.38(18) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.34(19) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C34 118.08(19) . . ?
C32 C33 C36 120.6(2) . . ?
C34 C33 C36 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.44(19) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.20(19) . . ?
C34 C35 H35 120.4 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C38 C43 120.15(18) . . ?
N37 C38 C39 118.32(18) . . ?
N37 C38 C43 121.52(17) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.11(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.94(19) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C51 121.68(19) . . ?
C42 C41 C40 117.14(19) . . ?
C42 C41 C51 121.1(2) . . ?
C41 C42 H42 117.9 . . ?
C41 C42 C43 124.20(19) . . ?
C43 C42 H42 117.9 . . ?
C38 C43 B7 118.51(17) . . ?
C42 C43 B7 125.19(18) . . ?
C42 C43 C38 116.28(18) . . ?
C45 C44 N37 119.59(18) . . ?
C49 C44 C45 120.21(19) . . ?
C49 C44 N37 120.14(18) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C50 120.7(2) . . ?
C48 C47 C46 118.59(19) . . ?
C48 C47 C50 120.7(2) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(2) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 119.8(2) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C52 H52A 109.5 . . ?
C10 C52 H52B 109.5 . . ?
C10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 N14 C13 123.77(16) . . ?
C1 N14 C30 116.44(15) . . ?
C13 N14 C30 119.48(15) . . ?
C3 N15 C16 121.61(16) . . ?
C3 N15 C22 120.11(16) . . ?
C16 N15 C22 117.14(16) . . ?
C5 N37 C44 116.80(16) . . ?
C38 N37 C5 123.82(16) . . ?
C38 N37 C44 118.96(16) . . ?
C58 B59 C60 115.15(18) . . ?
C58 B59 C90 115.57(18) . . ?
C60 B59 C90 129.27(18) . . ?
C54 C53 C58 121.17(18) . . ?
C54 C53 N66 119.65(17) . . ?
N66 C53 C58 119.17(17) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.70(18) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.95(18) . . ?
C54 C55 N67 119.66(18) . . ?
C56 C55 N67 119.38(18) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.12(18) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 121.63(18) . . ?
C56 C57 N89 119.52(17) . . ?
N89 C57 C58 118.85(17) . . ?
C53 C58 B59 121.28(18) . . ?
C57 C58 B59 121.53(18) . . ?
C57 C58 C53 117.19(17) . . ?
C61 C60 B59 125.30(18) . . ?
C61 C60 C65 116.58(17) . . ?
C65 C60 B59 118.09(17) . . ?
C60 C61 H61 118.1 . . ?
C62 C61 C60 123.82(19) . . ?
C62 C61 H61 118.1 . . ?
C61 C62 C63 117.11(19) . . ?
C61 C62 C104 121.28(19) . . ?
C63 C62 C104 121.55(18) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.43(18) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.20(19) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C60 119.73(18) . . ?
N66 C65 C60 121.05(17) . . ?
N66 C65 C64 119.21(17) . . ?
C69 C68 C73 118.73(19) . . ?
C69 C68 N67 120.1(2) . . ?
C73 C68 N67 121.22(19) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(2) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.5(2) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C81 120.9(2) . . ?
C72 C71 C70 117.4(2) . . ?
C72 C71 C81 121.7(2) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 C71 121.6(2) . . ?
C73 C72 H72 119.2 . . ?
C68 C73 H73 119.9 . . ?
C72 C73 C68 120.1(2) . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C79 119.0(2) . . ?
C75 C74 N67 119.2(2) . . ?
C79 C74 N67 121.8(2) . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.3(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.7(3) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 117.8(2) . . ?
C76 C77 C80 120.0(3) . . ?
C78 C77 C80 122.2(3) . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.5(3) . . ?
C79 C78 H78 119.3 . . ?
C74 C79 C78 119.8(3) . . ?
C74 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 119.92(18) . . ?
C83 C82 N66 120.35(18) . . ?
C87 C82 N66 119.50(18) . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.64(19) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.2 . . ?
C83 C84 C85 121.5(2) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C86 117.83(18) . . ?
C84 C85 C88 120.83(19) . . ?
C86 C85 C88 121.33(19) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.17(19) . . ?
C87 C86 H86 119.4 . . ?
C82 C87 C86 119.89(19) . . ?
C82 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C90 B59 125.04(17) . . ?
C91 C90 C95 116.59(17) . . ?
C95 C90 B59 118.36(17) . . ?
C90 C91 H91 117.8 . . ?
C92 C91 C90 124.33(18) . . ?
C92 C91 H91 117.8 . . ?
C91 C92 C93 116.79(18) . . ?
C91 C92 C103 121.39(18) . . ?
C93 C92 C103 121.81(18) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 C92 121.87(19) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 H94 119.8 . . ?
C93 C94 C95 120.49(19) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 C90 119.74(18) . . ?
N89 C95 C90 120.90(17) . . ?
N89 C95 C94 119.36(17) . . ?
C97 C96 C101 120.2(2) . . ?
C97 C96 N89 119.7(2) . . ?
C101 C96 N89 120.04(19) . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.7(2) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 121.1(2) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 C102 120.9(3) . . ?
C100 C99 C98 118.3(2) . . ?
C100 C99 C102 120.8(3) . . ?
C99 C100 H100 119.6 . . ?
C99 C100 C101 120.9(2) . . ?
C101 C100 H100 119.6 . . ?
C96 C101 C100 119.8(2) . . ?
C96 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C92 C103 H10D 109.5 . . ?
C92 C103 H10E 109.5 . . ?
C92 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C62 C104 H10G 109.5 . . ?
C62 C104 H10H 109.5 . . ?
C62 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C53 N66 C65 123.19(16) . . ?
C53 N66 C82 116.42(15) . . ?
C65 N66 C82 119.70(16) . . ?
C55 N67 C68 120.75(16) . . ?
C55 N67 C74 121.63(17) . . ?
C74 N67 C68 116.90(16) . . ?
C57 N89 C95 124.09(16) . . ?
C57 N89 C96 117.70(16) . . ?
C95 N89 C96 118.17(16) . . ?

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
B7 C8 C9 C10 -173.8(2) . . . . ?
B7 C8 C13 C12 170.70(19) . . . . ?
B7 C8 C13 N14 -9.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 N15 179.74(18) . . . . ?
C2 C1 C6 B7 173.63(19) . . . . ?
C2 C1 C6 C5 -5.1(3) . . . . ?
C2 C1 N14 C13 -170.13(19) . . . . ?
C2 C1 N14 C30 3.4(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C2 C3 N15 C16 150.94(19) . . . . ?
C2 C3 N15 C22 -16.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 N37 178.85(18) . . . . ?
C4 C3 N15 C16 -29.7(3) . . . . ?
C4 C3 N15 C22 162.86(19) . . . . ?
C4 C5 C6 B7 -175.10(19) . . . . ?
C4 C5 C6 C1 3.6(3) . . . . ?
C4 C5 N37 C38 178.08(18) . . . . ?
C4 C5 N37 C44 -9.4(3) . . . . ?
C6 B7 C8 C9 -169.6(2) . . . . ?
C6 B7 C8 C13 11.7(3) . . . . ?
C6 B7 C43 C38 5.6(3) . . . . ?
C6 B7 C43 C42 -172.92(19) . . . . ?
C6 C1 C2 C3 3.2(3) . . . . ?
C6 C1 N14 C13 10.4(3) . . . . ?
C6 C1 N14 C30 -176.14(17) . . . . ?
C6 C5 N37 C38 -2.8(3) . . . . ?
C6 C5 N37 C44 169.75(18) . . . . ?
C8 B7 C6 C1 -3.8(3) . . . . ?
C8 B7 C6 C5 174.84(18) . . . . ?
C8 B7 C43 C38 -176.6(2) . . . . ?
C8 B7 C43 C42 4.8(3) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C8 C9 C10 C52 179.8(2) . . . . ?
C8 C13 N14 C1 -1.9(3) . . . . ?
C8 C13 N14 C30 -175.23(18) . . . . ?
C9 C8 C13 C12 -8.1(3) . . . . ?
C9 C8 C13 N14 171.91(19) . . . . ?
C9 C10 C11 C12 -4.7(3) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C12 C13 C8 5.3(3) . . . . ?
C11 C12 C13 N14 -174.8(2) . . . . ?
C12 C13 N14 C1 178.10(18) . . . . ?
C12 C13 N14 C30 4.8(3) . . . . ?
C13 C8 C9 C10 4.9(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C16 N15 C3 -45.3(3) . . . . ?
C17 C16 N15 C22 122.5(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C17 C18 C19 C29 178.6(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
C21 C16 N15 C3 137.3(2) . . . . ?
C21 C16 N15 C22 -54.9(3) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C23 C22 N15 C3 -53.6(3) . . . . ?
C23 C22 N15 C16 138.4(2) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C23 C24 C25 C28 179.8(2) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C27 C22 C23 C24 -2.2(3) . . . . ?
C27 C22 N15 C3 125.9(2) . . . . ?
C27 C22 N15 C16 -42.1(3) . . . . ?
C28 C25 C26 C27 178.9(2) . . . . ?
C29 C19 C20 C21 -179.2(2) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
C31 C30 N14 C1 78.9(2) . . . . ?
C31 C30 N14 C13 -107.3(2) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C31 C32 C33 C36 179.4(2) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C30 -0.4(3) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
C35 C30 N14 C1 -95.9(2) . . . . ?
C35 C30 N14 C13 77.9(2) . . . . ?
C36 C33 C34 C35 -179.2(2) . . . . ?
C38 C39 C40 C41 2.5(3) . . . . ?
C39 C38 C43 B7 177.35(18) . . . . ?
C39 C38 C43 C42 -4.0(3) . . . . ?
C39 C38 N37 C5 -178.90(18) . . . . ?
C39 C38 N37 C44 8.7(3) . . . . ?
C39 C40 C41 C42 -3.1(3) . . . . ?
C39 C40 C41 C51 179.0(2) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 B7 -178.1(2) . . . . ?
C41 C42 C43 C38 3.4(3) . . . . ?
C43 B7 C6 C1 174.25(18) . . . . ?
C43 B7 C6 C5 -7.1(3) . . . . ?
C43 B7 C8 C9 12.7(4) . . . . ?
C43 B7 C8 C13 -166.0(2) . . . . ?
C43 C38 C39 C40 1.3(3) . . . . ?
C43 C38 N37 C5 1.6(3) . . . . ?
C43 C38 N37 C44 -170.77(18) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C44 C49 C48 0.4(3) . . . . ?
C45 C44 N37 C5 -85.4(2) . . . . ?
C45 C44 N37 C38 87.5(2) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C45 C46 C47 C50 179.2(2) . . . . ?
C46 C47 C48 C49 0.2(3) . . . . ?
C47 C48 C49 C44 -0.6(3) . . . . ?
C49 C44 C45 C46 0.1(3) . . . . ?
C49 C44 N37 C5 91.8(2) . . . . ?
C49 C44 N37 C38 -95.3(2) . . . . ?
C50 C47 C48 C49 -178.6(2) . . . . ?
C51 C41 C42 C43 178.0(2) . . . . ?
C52 C10 C11 C12 176.9(2) . . . . ?
N14 C1 C2 C3 -176.26(18) . . . . ?
N14 C1 C6 B7 -6.9(3) . . . . ?
N14 C1 C6 C5 174.40(17) . . . . ?
N14 C30 C31 C32 -173.99(17) . . . . ?
N14 C30 C35 C34 174.23(17) . . . . ?
N15 C3 C4 C5 178.82(18) . . . . ?
N15 C16 C17 C18 -176.91(19) . . . . ?
N15 C16 C21 C20 176.43(19) . . . . ?
N15 C22 C23 C24 177.36(18) . . . . ?
N15 C22 C27 C26 -178.64(19) . . . . ?
N37 C5 C6 B7 5.8(3) . . . . ?
N37 C5 C6 C1 -175.52(17) . . . . ?
N37 C38 C39 C40 -178.25(19) . . . . ?
N37 C38 C43 B7 -3.2(3) . . . . ?
N37 C38 C43 C42 175.54(18) . . . . ?
N37 C44 C45 C46 177.29(18) . . . . ?
N37 C44 C49 C48 -176.78(18) . . . . ?
B59 C60 C61 C62 -176.7(2) . . . . ?
B59 C60 C65 C64 170.60(18) . . . . ?
B59 C60 C65 N66 -9.9(3) . . . . ?
B59 C90 C91 C92 -177.77(19) . . . . ?
B59 C90 C95 C94 175.73(18) . . . . ?
B59 C90 C95 N89 -3.7(3) . . . . ?
C53 C54 C55 C56 -1.1(3) . . . . ?
C53 C54 C55 N67 178.1(2) . . . . ?
C54 C53 C58 B59 174.64(19) . . . . ?
C54 C53 C58 C57 -4.6(3) . . . . ?
C54 C53 N66 C65 -169.04(19) . . . . ?
C54 C53 N66 C82 1.4(3) . . . . ?
C54 C55 C56 C57 -3.0(3) . . . . ?
C54 C55 N67 C68 -9.5(3) . . . . ?
C54 C55 N67 C74 160.5(2) . . . . ?
C55 C56 C57 C58 3.2(3) . . . . ?
C55 C56 C57 N89 -177.02(19) . . . . ?
C56 C55 N67 C68 169.7(2) . . . . ?
C56 C55 N67 C74 -20.3(3) . . . . ?
C56 C57 C58 B59 -178.76(19) . . . . ?
C56 C57 C58 C53 0.5(3) . . . . ?
C56 C57 N89 C95 -175.20(19) . . . . ?
C56 C57 N89 C96 2.5(3) . . . . ?
C58 B59 C60 C61 -163.88(19) . . . . ?
C58 B59 C60 C65 14.2(3) . . . . ?
C58 B59 C90 C91 -170.50(19) . . . . ?
C58 B59 C90 C95 8.9(3) . . . . ?
C58 C53 C54 C55 5.0(3) . . . . ?
C58 C53 N66 C65 12.0(3) . . . . ?
C58 C53 N66 C82 -177.55(18) . . . . ?
C58 C57 N89 C95 4.6(3) . . . . ?
C58 C57 N89 C96 -177.73(18) . . . . ?
C60 B59 C58 C53 -6.2(3) . . . . ?
C60 B59 C58 C57 173.02(18) . . . . ?
C60 B59 C90 C91 8.5(3) . . . . ?
C60 B59 C90 C95 -172.2(2) . . . . ?
C60 C61 C62 C63 4.1(3) . . . . ?
C60 C61 C62 C104 -173.4(2) . . . . ?
C60 C65 N66 C53 -3.5(3) . . . . ?
C60 C65 N66 C82 -173.64(18) . . . . ?
C61 C60 C65 C64 -11.2(3) . . . . ?
C61 C60 C65 N66 168.32(18) . . . . ?
C61 C62 C63 C64 -7.7(3) . . . . ?
C62 C63 C64 C65 1.8(3) . . . . ?
C63 C64 C65 C60 8.0(3) . . . . ?
C63 C64 C65 N66 -171.54(19) . . . . ?
C64 C65 N66 C53 175.99(18) . . . . ?
C64 C65 N66 C82 5.9(3) . . . . ?
C65 C60 C61 C62 5.2(3) . . . . ?
C68 C69 C70 C71 0.9(4) . . . . ?
C69 C68 C73 C72 -2.2(3) . . . . ?
C69 C68 N67 C55 121.4(2) . . . . ?
C69 C68 N67 C74 -49.0(3) . . . . ?
C69 C70 C71 C72 -2.0(4) . . . . ?
C69 C70 C71 C81 177.2(2) . . . . ?
C70 C71 C72 C73 1.1(3) . . . . ?
C71 C72 C73 C68 1.0(3) . . . . ?
C73 C68 C69 C70 1.2(4) . . . . ?
C73 C68 N67 C55 -58.1(3) . . . . ?
C73 C68 N67 C74 131.4(2) . . . . ?
C74 C75 C76 C77 2.2(4) . . . . ?
C75 C74 C79 C78 -1.5(4) . . . . ?
C75 C74 N67 C55 134.5(2) . . . . ?
C75 C74 N67 C68 -55.1(3) . . . . ?
C75 C76 C77 C78 -1.9(5) . . . . ?
C75 C76 C77 C80 177.7(3) . . . . ?
C76 C77 C78 C79 -0.1(4) . . . . ?
C77 C78 C79 C74 1.7(4) . . . . ?
C79 C74 C75 C76 -0.4(4) . . . . ?
C79 C74 N67 C55 -46.3(3) . . . . ?
C79 C74 N67 C68 124.1(2) . . . . ?
C80 C77 C78 C79 -179.6(3) . . . . ?
C81 C71 C72 C73 -178.2(2) . . . . ?
C82 C83 C84 C85 0.0(3) . . . . ?
C83 C82 C87 C86 -1.5(3) . . . . ?
C83 C82 N66 C53 79.9(2) . . . . ?
C83 C82 N66 C65 -109.3(2) . . . . ?
C83 C84 C85 C86 -1.3(3) . . . . ?
C83 C84 C85 C88 179.73(19) . . . . ?
C84 C85 C86 C87 1.2(3) . . . . ?
C85 C86 C87 C82 0.2(3) . . . . ?
C87 C82 C83 C84 1.4(3) . . . . ?
C87 C82 N66 C53 -94.6(2) . . . . ?
C87 C82 N66 C65 76.2(2) . . . . ?
C88 C85 C86 C87 -179.82(19) . . . . ?
C90 B59 C58 C53 172.88(18) . . . . ?
C90 B59 C58 C57 -7.9(3) . . . . ?
C90 B59 C60 C61 17.2(3) . . . . ?
C90 B59 C60 C65 -164.8(2) . . . . ?
C90 C91 C92 C93 1.0(3) . . . . ?
C90 C91 C92 C103 180.00(19) . . . . ?
C90 C95 N89 C57 -3.3(3) . . . . ?
C90 C95 N89 C96 178.98(18) . . . . ?
C91 C90 C95 C94 -4.8(3) . . . . ?
C91 C90 C95 N89 175.70(18) . . . . ?
C91 C92 C93 C94 -3.0(3) . . . . ?
C92 C93 C94 C95 1.0(3) . . . . ?
C93 C94 C95 C90 3.1(3) . . . . ?
C93 C94 C95 N89 -177.42(19) . . . . ?
C94 C95 N89 C57 177.21(19) . . . . ?
C94 C95 N89 C96 -0.5(3) . . . . ?
C95 C90 C91 C92 2.9(3) . . . . ?
C96 C97 C98 C99 -0.9(4) . . . . ?
C97 C96 C101 C100 -0.1(3) . . . . ?
C97 C96 N89 C57 87.5(2) . . . . ?
C97 C96 N89 C95 -94.6(2) . . . . ?
C97 C98 C99 C100 0.3(4) . . . . ?
C97 C98 C99 C102 179.9(2) . . . . ?
C98 C99 C100 C101 0.4(4) . . . . ?
C99 C100 C101 C96 -0.5(3) . . . . ?
C101 C96 C97 C98 0.8(3) . . . . ?
C101 C96 N89 C57 -90.8(2) . . . . ?
C101 C96 N89 C95 87.0(2) . . . . ?
C102 C99 C100 C101 -179.2(2) . . . . ?
C103 C92 C93 C94 178.0(2) . . . . ?
C104 C62 C63 C64 169.8(2) . . . . ?
N66 C53 C54 C55 -173.95(19) . . . . ?
N66 C53 C58 B59 -6.4(3) . . . . ?
N66 C53 C58 C57 174.28(17) . . . . ?
N66 C82 C83 C84 -173.03(17) . . . . ?
N66 C82 C87 C86 173.00(18) . . . . ?
N67 C55 C56 C57 177.84(19) . . . . ?
N67 C68 C69 C70 -178.4(2) . . . . ?
N67 C68 C73 C72 177.41(19) . . . . ?
N67 C74 C75 C76 178.8(2) . . . . ?
N67 C74 C79 C78 179.3(2) . . . . ?
N89 C57 C58 B59 1.5(3) . . . . ?
N89 C57 C58 C53 -179.25(18) . . . . ?
N89 C96 C97 C98 -177.5(2) . . . . ?
N89 C96 C101 C100 178.24(19) . . . . ?

_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.863
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_221276lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2347004'
loop_
_audit_author_name
_audit_author_address
'Tien-Lin Wu'
;NTHU
Taiwan
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TAzBN
_chemical_formula_moiety         'C48 H36 B N3'
_chemical_formula_sum            'C48 H36 B N3'
_chemical_formula_weight         665.61
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.72780(13)
_cell_length_b                   13.75053(9)
_cell_length_c                   25.09061(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7151.28(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20916
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1210
_cell_measurement_theta_min      3.5250
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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   -125.00 -41.00   0.50    0.97    --  -75.21 -15.00 -60.00  168
  2  ω   -115.00 -85.00   0.50    0.97    --  -75.21 -15.00  90.00   60
  3  ω    -69.00 -44.00   0.50    0.97    --  -75.21 -15.00  90.00   50
  4  ω     41.00 123.00   0.50    0.97    --   75.83  15.00 -60.00  164
  5  ω     53.00 128.00   0.50    0.97    --   83.87  15.00 -30.00  150
  6  ω    109.00 134.00   0.50    0.97    --   83.87  15.00  30.00   50
  7  ω     52.00  77.00   0.50    0.97    --   83.87  15.00  30.00   50
  8  ω     52.00  80.00   0.50    0.97    --   83.87 -95.00 -90.00   56
  9  ω     23.00  55.00   0.50    0.97    --   69.42-125.00-120.00   64
 10  ω     28.00  53.00   0.50    0.97    --   69.42 -95.00 -90.00   50
 11  ω     22.00  47.00   0.50    0.97    --   56.26 -95.00-120.00   50
 12  ω     34.00  83.00   0.50    0.97    --   75.83 -95.00-180.00   98
 13  ω     14.00  39.00   0.50    0.97    --   56.26 -95.00   0.00   50
 14  ω     33.00  70.00   0.50    0.97    --   75.83 -95.00   0.00   74
 15  ω     36.00  65.00   0.50    0.97    --   75.83 -95.00-120.00   58
 16  ω     33.00  76.00   0.50    0.97    --   75.83 -95.00  30.00   86
 17  ω     41.00  92.00   0.50    0.97    --   83.87 -95.00 -30.00  102
 18  ω     33.00  84.00   0.50    0.97    --   56.26-125.00 120.00  102
 19  ω     21.00  56.00   0.50    0.97    --   56.26 -95.00 150.00   70
 20  ω     35.00  60.00   0.50    0.97    --   75.83 -95.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474342000
_diffrn_orient_matrix_UB_12      0.0753727000
_diffrn_orient_matrix_UB_13      -0.0230419000
_diffrn_orient_matrix_UB_21      0.0276751000
_diffrn_orient_matrix_UB_22      0.0175187000
_diffrn_orient_matrix_UB_23      0.0561461000
_diffrn_orient_matrix_UB_31      0.0500699000
_diffrn_orient_matrix_UB_32      -0.0810676000
_diffrn_orient_matrix_UB_33      -0.0092236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             6377
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00012(2)
_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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.038
_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)+(0.0573P)²+3.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C30(H30A,H30B), C31(H31A,H31B), C45(H45A,H45B),
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C17(H17), C20(H20), C21(H21),
 C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
  C36(H36), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50), C51(H51)
;
_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
B12 B 0.11788(7) 0.69575(11) 0.28817(6) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.28904(6) 0.80246(10) 0.22036(5) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.32035(7) 0.71705(10) 0.20594(5) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.299209 0.656174 0.209883 0.024 Uiso 1 1 calc R U . . .
C3 C 0.38257(7) 0.72107(11) 0.18579(6) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.404069 0.663009 0.175518 0.027 Uiso 1 1 calc R U . . .
C4 C 0.41333(7) 0.81019(11) 0.18068(6) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.456193 0.812945 0.167373 0.031 Uiso 1 1 calc R U . . .
C5 C 0.38183(7) 0.89521(11) 0.19490(6) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.403263 0.955923 0.191283 0.030 Uiso 1 1 calc R U . . .
C6 C 0.31881(7) 0.89229(10) 0.21450(5) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.28334(7) 0.97989(10) 0.23433(6) 0.0231(3) Uani 1 1 d . . . . .
H7A H 0.238988 0.980542 0.219682 0.028 Uiso 1 1 calc R U . . .
H7B H 0.305621 1.039770 0.222448 0.028 Uiso 1 1 calc R U . . .
C8 C 0.28090(7) 0.97671(11) 0.29496(6) 0.0251(3) Uani 1 1 d . . . . .
H8A H 0.261362 1.038285 0.307513 0.030 Uiso 1 1 calc R U . . .
H8B H 0.325839 0.975197 0.308289 0.030 Uiso 1 1 calc R U . . .
C9 C 0.24431(7) 0.89282(10) 0.32101(6) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.21161(6) 0.81610(10) 0.29487(5) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.16468(6) 0.75866(10) 0.32238(6) 0.0184(3) Uani 1 1 d . . . . .
C13 C 0.12336(6) 0.71058(9) 0.22908(5) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.07572(6) 0.67589(9) 0.19367(5) 0.0171(3) Uani 1 1 d . . . . .
C15 C 0.08196(7) 0.68480(10) 0.13862(6) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.048563 0.662980 0.115614 0.024 Uiso 1 1 calc R U . . .
C16 C 0.13815(7) 0.72636(10) 0.11766(5) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.18557(7) 0.76430(10) 0.15168(6) 0.0197(3) Uani 1 1 d . . . . .
H17 H 0.222921 0.794631 0.137347 0.024 Uiso 1 1 calc R U . . .
C18 C 0.17751(6) 0.75721(10) 0.20634(5) 0.0169(3) Uani 1 1 d . . . . .
C20 C 0.23808(7) 0.89852(10) 0.37618(6) 0.0226(3) Uani 1 1 d . . . . .
H20 H 0.262841 0.945558 0.394899 0.027 Uiso 1 1 calc R U . . .
C21 C 0.19721(7) 0.83835(11) 0.40490(6) 0.0231(3) Uani 1 1 d . . . . .
H21 H 0.195501 0.842125 0.442676 0.028 Uiso 1 1 calc R U . . .
C22 C 0.15895(7) 0.77272(10) 0.37757(6) 0.0212(3) Uani 1 1 d . . . . .
H22 H 0.127830 0.736030 0.396759 0.025 Uiso 1 1 calc R U . . .
C24 C 0.20700(8) 0.76758(13) 0.04118(6) 0.0321(4) Uani 1 1 d . . . . .
C25 C 0.26174(8) 0.70790(15) 0.04797(7) 0.0394(4) Uani 1 1 d . . . . .
H25 H 0.257459 0.647144 0.065646 0.047 Uiso 1 1 calc R U . . .
C26 C 0.32145(9) 0.73650(18) 0.02929(8) 0.0507(5) Uani 1 1 d . . . . .
H26 H 0.358322 0.696580 0.034472 0.061 Uiso 1 1 calc R U . . .
C27 C 0.32648(10) 0.82432(19) 0.00291(8) 0.0554(6) Uani 1 1 d . . . . .
H27 H 0.367249 0.844556 -0.010364 0.067 Uiso 1 1 calc R U . . .
C28 C 0.27396(9) 0.88245(18) -0.00440(7) 0.0495(5) Uani 1 1 d . . . . .
H28 H 0.278881 0.942543 -0.022639 0.059 Uiso 1 1 calc R U . . .
C29 C 0.21241(9) 0.85529(14) 0.01454(7) 0.0379(4) Uani 1 1 d . . . . .
C30 C 0.15763(9) 0.92433(15) 0.00392(8) 0.0449(4) Uani 1 1 d . . . . .
H30A H 0.152261 0.928996 -0.035207 0.054 Uiso 1 1 calc R U . . .
H30B H 0.171041 0.989412 0.016640 0.054 Uiso 1 1 calc R U . . .
C31 C 0.09147(9) 0.90268(15) 0.02785(8) 0.0463(5) Uani 1 1 d . . . . .
H31A H 0.061194 0.955409 0.018050 0.056 Uiso 1 1 calc R U . . .
H31B H 0.095014 0.901416 0.067191 0.056 Uiso 1 1 calc R U . . .
C32 C 0.06441(8) 0.80534(17) 0.00844(7) 0.0441(5) Uani 1 1 d . . . . .
C33 C 0.01405(9) 0.7963(2) -0.02739(8) 0.0587(7) Uani 1 1 d . . . . .
H33 H -0.007611 0.852771 -0.039912 0.070 Uiso 1 1 calc R U . . .
C34 C -0.00470(10) 0.7062(2) -0.04492(8) 0.0617(7) Uani 1 1 d . . . . .
H34 H -0.039611 0.701570 -0.069319 0.074 Uiso 1 1 calc R U . . .
C35 C 0.02529(11) 0.6221(2) -0.02838(8) 0.0626(7) Uani 1 1 d . . . . .
H35 H 0.011802 0.560616 -0.041542 0.075 Uiso 1 1 calc R U . . .
C36 C 0.07649(9) 0.62909(17) 0.00855(7) 0.0466(5) Uani 1 1 d . . . . .
H36 H 0.097768 0.572277 0.021003 0.056 Uiso 1 1 calc R U . . .
C37 C 0.09500(7) 0.71947(14) 0.02613(6) 0.0325(4) Uani 1 1 d . . . . .
C39 C 0.06575(6) 0.62049(10) 0.30484(5) 0.0187(3) Uani 1 1 d . . . . .
C40 C 0.02003(6) 0.58825(10) 0.26613(5) 0.0184(3) Uani 1 1 d . . . . .
C41 C 0.06475(7) 0.57543(10) 0.35510(6) 0.0221(3) Uani 1 1 d . . . . .
H41 H 0.095606 0.594514 0.381072 0.027 Uiso 1 1 calc R U . . .
C42 C 0.02034(7) 0.50427(11) 0.36797(6) 0.0254(3) Uani 1 1 d . . . . .
H42 H 0.019585 0.476586 0.402652 0.031 Uiso 1 1 calc R U . . .
C43 C -0.02305(7) 0.47399(10) 0.32940(6) 0.0239(3) Uani 1 1 d . . . . .
H43 H -0.053626 0.425232 0.338428 0.029 Uiso 1 1 calc R U . . .
C44 C -0.02377(7) 0.51194(10) 0.27802(6) 0.0215(3) Uani 1 1 d . . . . .
C45 C -0.06970(7) 0.46096(11) 0.23973(6) 0.0284(3) Uani 1 1 d . . . . .
H45A H -0.066660 0.390179 0.246491 0.034 Uiso 1 1 calc R U . . .
H45B H -0.114156 0.481113 0.249012 0.034 Uiso 1 1 calc R U . . .
C46 C -0.06067(7) 0.47718(10) 0.18015(6) 0.0250(3) Uani 1 1 d . . . . .
H46A H -0.015294 0.464277 0.170077 0.030 Uiso 1 1 calc R U . . .
H46B H -0.088711 0.432153 0.159859 0.030 Uiso 1 1 calc R U . . .
C47 C -0.07787(7) 0.58009(10) 0.16727(6) 0.0209(3) Uani 1 1 d . . . . .
C48 C -0.13390(7) 0.60569(11) 0.13994(6) 0.0259(3) Uani 1 1 d . . . . .
H48 H -0.160799 0.556088 0.125774 0.031 Uiso 1 1 calc R U . . .
C49 C -0.15099(7) 0.70216(11) 0.13311(7) 0.0286(3) Uani 1 1 d . . . . .
H49 H -0.189292 0.718547 0.114354 0.034 Uiso 1 1 calc R U . . .
C50 C -0.11186(7) 0.77487(11) 0.15382(6) 0.0257(3) Uani 1 1 d . . . . .
H50 H -0.123285 0.841217 0.149075 0.031 Uiso 1 1 calc R U . . .
C51 C -0.05636(7) 0.75092(10) 0.18130(6) 0.0207(3) Uani 1 1 d . . . . .
H51 H -0.029830 0.800662 0.195798 0.025 Uiso 1 1 calc R U . . .
C52 C -0.03944(6) 0.65371(10) 0.18768(5) 0.0185(3) Uani 1 1 d . . . . .
N19 N 0.22373(5) 0.79780(8) 0.24020(4) 0.0177(2) Uani 1 1 d . . . . .
N23 N 0.14767(6) 0.73102(10) 0.06257(5) 0.0259(3) Uani 1 1 d . . . . .
N38 N 0.02026(5) 0.63085(8) 0.21469(5) 0.0178(2) 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
B12 C11 1.558(2) . ?
B12 C13 1.501(2) . ?
B12 C39 1.553(2) . ?
C1 C2 1.3897(19) . ?
C1 C6 1.3886(19) . ?
C1 N19 1.4438(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 C7 1.4964(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(2) . ?
C9 C10 1.4151(19) . ?
C9 C20 1.392(2) . ?
C10 C11 1.4306(19) . ?
C10 N19 1.4170(17) . ?
C11 C22 1.403(2) . ?
C13 C14 1.4115(19) . ?
C13 C18 1.4130(19) . ?
C14 C15 1.3927(19) . ?
C14 N38 1.4083(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(2) . ?
C16 C17 1.4025(19) . ?
C16 N23 1.3977(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 N19 1.3966(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C24 C25 1.411(3) . ?
C24 C29 1.383(3) . ?
C24 N23 1.4330(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.412(2) . ?
C29 C30 1.504(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.531(3) . ?
C32 C33 1.383(3) . ?
C32 C37 1.412(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.412(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(3) . ?
C37 N23 1.4328(19) . ?
C39 C40 1.428(2) . ?
C39 C41 1.4053(19) . ?
C40 C44 1.4193(19) . ?
C40 N38 1.4172(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(2) . ?
C44 C45 1.523(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.495(2) . ?
C47 C48 1.394(2) . ?
C47 C52 1.386(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(2) . ?
C52 N38 1.4455(17) . ?

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
C13 B12 C11 114.94(12) . . ?
C13 B12 C39 114.15(12) . . ?
C39 B12 C11 130.90(13) . . ?
C2 C1 N19 119.35(12) . . ?
C6 C1 C2 121.11(12) . . ?
C6 C1 N19 119.52(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.71(13) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.76(13) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.33(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.47(14) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.60(13) . . ?
C1 C6 C7 117.55(12) . . ?
C5 C6 C7 123.61(13) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.98(12) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C7 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C7 C8 C9 117.76(12) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C10 C9 C8 127.04(12) . . ?
C20 C9 C8 115.40(12) . . ?
C20 C9 C10 117.28(13) . . ?
C9 C10 C11 120.90(12) . . ?
C9 C10 N19 119.75(12) . . ?
N19 C10 C11 119.31(12) . . ?
C10 C11 B12 117.66(12) . . ?
C22 C11 B12 124.58(13) . . ?
C22 C11 C10 117.24(12) . . ?
C14 C13 B12 121.53(12) . . ?
C14 C13 C18 117.06(12) . . ?
C18 C13 B12 121.38(12) . . ?
C15 C14 C13 121.97(12) . . ?
C15 C14 N38 119.08(12) . . ?
N38 C14 C13 118.94(12) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.07(13) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 120.42(13) . . ?
N23 C16 C15 120.50(12) . . ?
N23 C16 C17 119.08(12) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.47(12) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.84(12) . . ?
C17 C18 N19 119.43(12) . . ?
N19 C18 C13 118.72(12) . . ?
C9 C20 H20 118.7 . . ?
C21 C20 C9 122.68(13) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.82(13) . . ?
C22 C21 H21 120.6 . . ?
C11 C22 H22 119.0 . . ?
C21 C22 C11 122.04(13) . . ?
C21 C22 H22 119.0 . . ?
C25 C24 N23 116.17(16) . . ?
C29 C24 C25 120.03(16) . . ?
C29 C24 N23 123.80(16) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.95(19) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(2) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.13(18) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 117.80(18) . . ?
C24 C29 C30 125.09(16) . . ?
C28 C29 C30 117.10(18) . . ?
C29 C30 H30A 107.6 . . ?
C29 C30 H30B 107.6 . . ?
C29 C30 C31 119.04(17) . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.00(16) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C33 C32 C31 124.2(2) . . ?
C33 C32 C37 117.9(2) . . ?
C37 C32 C31 117.81(15) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.3(2) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.7(2) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.8(2) . . ?
C37 C36 H36 120.6 . . ?
C32 C37 N23 116.75(16) . . ?
C36 C37 C32 122.03(17) . . ?
C36 C37 N23 121.21(17) . . ?
C40 C39 B12 119.04(12) . . ?
C41 C39 B12 123.06(13) . . ?
C41 C39 C40 117.63(13) . . ?
C44 C40 C39 120.75(13) . . ?
N38 C40 C39 119.27(12) . . ?
N38 C40 C44 119.94(12) . . ?
C39 C41 H41 118.9 . . ?
C42 C41 C39 122.12(14) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.83(14) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.80(13) . . ?
C44 C43 H43 118.6 . . ?
C40 C44 C45 127.40(13) . . ?
C43 C44 C40 117.73(13) . . ?
C43 C44 C45 114.75(13) . . ?
C44 C45 H45A 107.7 . . ?
C44 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C46 C45 C44 118.35(12) . . ?
C46 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 C45 108.75(12) . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C48 C47 C46 122.96(13) . . ?
C52 C47 C46 118.33(13) . . ?
C52 C47 C48 118.43(13) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.09(14) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.64(14) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.12(14) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.77(13) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.95(13) . . ?
C47 C52 N38 120.42(12) . . ?
C51 C52 N38 118.60(12) . . ?
C10 N19 C1 119.48(11) . . ?
C18 N19 C1 116.82(11) . . ?
C18 N19 C10 122.56(11) . . ?
C16 N23 C24 120.50(12) . . ?
C16 N23 C37 121.23(12) . . ?
C24 N23 C37 116.99(12) . . ?
C14 N38 C40 121.71(11) . . ?
C14 N38 C52 115.31(11) . . ?
C40 N38 C52 120.93(11) . . ?

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
B12 C11 C22 C21 -172.18(13) . . . . ?
B12 C13 C14 C15 -176.60(13) . . . . ?
B12 C13 C14 N38 3.34(19) . . . . ?
B12 C13 C18 C17 174.68(13) . . . . ?
B12 C13 C18 N19 -5.85(19) . . . . ?
B12 C39 C40 C44 173.05(12) . . . . ?
B12 C39 C40 N38 -4.64(18) . . . . ?
B12 C39 C41 C42 -175.91(13) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C6 C7 C8 69.28(16) . . . . ?
C2 C1 C6 C5 -1.5(2) . . . . ?
C2 C1 C6 C7 -176.08(13) . . . . ?
C2 C1 N19 C10 108.73(14) . . . . ?
C2 C1 N19 C18 -59.33(17) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C4 C5 C6 C7 175.45(14) . . . . ?
C5 C6 C7 C8 -104.99(16) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C6 C1 N19 C10 -73.18(16) . . . . ?
C6 C1 N19 C18 118.76(14) . . . . ?
C6 C7 C8 C9 -63.51(16) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C20 -173.88(13) . . . . ?
C8 C9 C10 C11 -162.08(13) . . . . ?
C8 C9 C10 N19 15.7(2) . . . . ?
C8 C9 C20 C21 168.49(13) . . . . ?
C9 C10 C11 B12 163.68(12) . . . . ?
C9 C10 C11 C22 -8.42(19) . . . . ?
C9 C10 N19 C1 41.44(17) . . . . ?
C9 C10 N19 C18 -151.21(13) . . . . ?
C9 C20 C21 C22 -2.8(2) . . . . ?
C10 C9 C20 C21 -5.9(2) . . . . ?
C10 C11 C22 C21 -0.7(2) . . . . ?
C11 B12 C13 C14 -165.97(12) . . . . ?
C11 B12 C13 C18 16.08(18) . . . . ?
C11 B12 C39 C40 166.67(13) . . . . ?
C11 B12 C39 C41 -19.3(2) . . . . ?
C11 C10 N19 C1 -140.71(12) . . . . ?
C11 C10 N19 C18 26.64(18) . . . . ?
C13 B12 C11 C10 -5.84(17) . . . . ?
C13 B12 C11 C22 165.62(13) . . . . ?
C13 B12 C39 C40 -12.71(18) . . . . ?
C13 B12 C39 C41 161.29(13) . . . . ?
C13 C14 C15 C16 2.3(2) . . . . ?
C13 C14 N38 C40 -22.96(18) . . . . ?
C13 C14 N38 C52 140.88(12) . . . . ?
C13 C18 N19 C1 151.44(12) . . . . ?
C13 C18 N19 C10 -16.22(18) . . . . ?
C14 C13 C18 C17 -3.35(19) . . . . ?
C14 C13 C18 N19 176.11(12) . . . . ?
C14 C15 C16 C17 -4.2(2) . . . . ?
C14 C15 C16 N23 176.12(13) . . . . ?
C15 C14 N38 C40 156.98(13) . . . . ?
C15 C14 N38 C52 -39.18(17) . . . . ?
C15 C16 C17 C18 2.3(2) . . . . ?
C15 C16 N23 C24 -175.80(14) . . . . ?
C15 C16 N23 C37 17.5(2) . . . . ?
C16 C17 C18 C13 1.5(2) . . . . ?
C16 C17 C18 N19 -177.94(12) . . . . ?
C17 C16 N23 C24 4.5(2) . . . . ?
C17 C16 N23 C37 -162.22(15) . . . . ?
C17 C18 N19 C1 -29.08(18) . . . . ?
C17 C18 N19 C10 163.25(12) . . . . ?
C18 C13 C14 C15 1.44(19) . . . . ?
C18 C13 C14 N38 -178.62(11) . . . . ?
C20 C9 C10 C11 11.57(19) . . . . ?
C20 C9 C10 N19 -170.61(12) . . . . ?
C20 C21 C22 C11 6.2(2) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C24 C29 C30 C31 5.6(3) . . . . ?
C25 C24 C29 C28 -0.9(2) . . . . ?
C25 C24 C29 C30 178.88(17) . . . . ?
C25 C24 N23 C16 70.6(2) . . . . ?
C25 C24 N23 C37 -122.12(16) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C27 C28 C29 C30 -179.47(18) . . . . ?
C28 C29 C30 C31 -174.59(17) . . . . ?
C29 C24 C25 C26 1.3(3) . . . . ?
C29 C24 N23 C16 -110.17(18) . . . . ?
C29 C24 N23 C37 57.1(2) . . . . ?
C29 C30 C31 C32 -60.4(2) . . . . ?
C30 C31 C32 C33 -107.4(2) . . . . ?
C30 C31 C32 C37 69.2(2) . . . . ?
C31 C32 C33 C34 176.29(17) . . . . ?
C31 C32 C37 C36 -176.29(15) . . . . ?
C31 C32 C37 N23 2.2(2) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C32 C37 N23 C16 93.95(18) . . . . ?
C32 C37 N23 C24 -73.21(19) . . . . ?
C33 C32 C37 C36 0.5(2) . . . . ?
C33 C32 C37 N23 179.03(14) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C32 0.0(2) . . . . ?
C35 C36 C37 N23 -178.45(15) . . . . ?
C36 C37 N23 C16 -87.50(19) . . . . ?
C36 C37 N23 C24 105.34(18) . . . . ?
C37 C32 C33 C34 -0.3(3) . . . . ?
C39 B12 C11 C10 174.78(13) . . . . ?
C39 B12 C11 C22 -13.8(2) . . . . ?
C39 B12 C13 C14 13.51(18) . . . . ?
C39 B12 C13 C18 -164.44(12) . . . . ?
C39 C40 C44 C43 3.7(2) . . . . ?
C39 C40 C44 C45 -172.12(13) . . . . ?
C39 C40 N38 C14 23.50(18) . . . . ?
C39 C40 N38 C52 -139.44(13) . . . . ?
C39 C41 C42 C43 2.4(2) . . . . ?
C40 C39 C41 C42 -1.8(2) . . . . ?
C40 C44 C45 C46 12.8(2) . . . . ?
C41 C39 C40 C44 -1.28(19) . . . . ?
C41 C39 C40 N38 -178.97(12) . . . . ?
C41 C42 C43 C44 0.2(2) . . . . ?
C42 C43 C44 C40 -3.2(2) . . . . ?
C42 C43 C44 C45 173.13(13) . . . . ?
C43 C44 C45 C46 -163.08(13) . . . . ?
C44 C40 N38 C14 -154.20(12) . . . . ?
C44 C40 N38 C52 42.86(18) . . . . ?
C44 C45 C46 C47 -68.68(17) . . . . ?
C45 C46 C47 C48 -107.78(16) . . . . ?
C45 C46 C47 C52 66.11(16) . . . . ?
C46 C47 C48 C49 173.99(15) . . . . ?
C46 C47 C52 C51 -173.91(13) . . . . ?
C46 C47 C52 N38 8.0(2) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C47 C52 N38 C14 123.96(14) . . . . ?
C47 C52 N38 C40 -72.07(17) . . . . ?
C48 C47 C52 C51 0.2(2) . . . . ?
C48 C47 C52 N38 -177.84(12) . . . . ?
C48 C49 C50 C51 -0.3(2) . . . . ?
C49 C50 C51 C52 0.7(2) . . . . ?
C50 C51 C52 C47 -0.6(2) . . . . ?
C50 C51 C52 N38 177.48(12) . . . . ?
C51 C52 N38 C14 -54.18(17) . . . . ?
C51 C52 N38 C40 109.79(15) . . . . ?
C52 C47 C48 C49 0.1(2) . . . . ?
N19 C1 C2 C3 178.63(12) . . . . ?
N19 C1 C6 C5 -179.56(12) . . . . ?
N19 C1 C6 C7 5.87(19) . . . . ?
N19 C10 C11 B12 -14.15(18) . . . . ?
N19 C10 C11 C22 173.75(12) . . . . ?
N23 C16 C17 C18 -177.95(13) . . . . ?
N23 C24 C25 C26 -179.45(16) . . . . ?
N23 C24 C29 C28 179.90(15) . . . . ?
N23 C24 C29 C30 -0.3(3) . . . . ?
N38 C14 C15 C16 -177.69(12) . . . . ?
N38 C40 C44 C43 -178.64(12) . . . . ?
N38 C40 C44 C45 5.5(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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
