# Supplementary Information (SI) 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 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2226443'
loop_
_audit_author_name
_audit_author_address
'chunlei zhou'
;Nanchang University
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            BC-4Np
_chemical_name_systematic        
6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one)
_chemical_formula_moiety         'C68 H36 N6 O4'
_chemical_formula_sum            'C68 H36 N6 O4'
_chemical_formula_weight         1001.03
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.6654(17)
_cell_length_b                   38.187(4)
_cell_length_c                   29.129(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.150(7)
_cell_angle_gamma                90
_cell_volume                     18510(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.33
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.1112 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6216
_exptl_crystal_size_max          0.13
_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  0.1273
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            298664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9031
_reflns_number_total             16920
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16920
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1469
_refine_ls_restrained_S_all      1.170
_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)+(0.0600P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3193
_refine_ls_wR_factor_ref         0.3485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O1-C1
 1.25 with sigma of 0.005
 C46-C102
 1.53 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N4 \\sim C67 \\sim O3 \\sim C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim
C61 \\sim C60 \\sim C59 \\sim C58 \\sim C57: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C50 \\sim C51 \\sim C55 \\sim C56 \\sim C49 \\sim N3 \\sim C48 \\sim C47 \\sim
C46 \\sim C52 \\sim C53 \\sim C54 \\sim O4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C2 \\sim C3
\\sim C4 \\sim C1 \\sim N1 \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C21(H21), C25(H25), C26(H26), C20(H20), C30(H30), C23(H23),
 C31(H31), N1(H1), C32(H32), C17(H17), C52(H52), C53(H53), C8(H8), C47(H47),
 C44(H44), C36(H36), C42(H42), C9(H9), C39(H39), N3(H3), C48(H48), C5(H5),
 C14(H14), C13(H13), C54(H54), C37(H37), C43(H43), C63(H63), C58(H58), C59(H59),
  C64(H64), C65(H65), C3(H3A), C4(H4A), N8(H8A), C81(H81), C84(H84), C80(H80),
 N7(H7), C87(H87), C90(H90), C93(H93), C72(H72), C77(H77), C92(H92), C76(H76),
 C97(H97), C99(H99), C71(H71), C88(H88), C70(H70), C98(H98)
;
_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
O2 O 0.3950(3) -0.03260(13) 0.31769(17) 0.0908(14) Uani 1 1 d . . . . .
N2 N 0.4267(3) 0.02495(16) 0.30579(16) 0.0758(15) Uani 1 1 d . . . . .
H2 H 0.385034 0.034655 0.318008 0.091 Uiso 1 1 calc R U . . .
O3 O 1.4417(5) -0.0430(2) 0.0110(3) 0.163(3) Uani 1 1 d . U . . .
O4 O 1.4917(5) 0.2212(3) 0.4255(3) 0.184(3) Uani 1 1 d . U . . .
O1 O 0.6327(4) 0.3604(2) -0.0071(3) 0.184(3) Uani 1 1 d D U . . .
N5 N 0.9070(3) 0.12406(18) 0.1730(2) 0.099(2) Uani 1 1 d . . . . .
C29 C 0.6128(3) 0.02711(19) 0.2486(2) 0.0729(17) Uani 1 1 d . . . . .
C33 C 0.5172(3) -0.0149(2) 0.2799(2) 0.0767(18) Uani 1 1 d . . . . .
C18 C 0.7727(3) 0.1187(2) 0.1776(2) 0.085(2) Uani 1 1 d . . . . .
N4 N 1.4129(6) 0.0149(3) 0.0192(3) 0.150(3) Uani 1 1 d . U . . .
H4 H 1.454645 0.023394 0.005631 0.180 Uiso 1 1 calc R U . . .
C24 C 0.6292(3) 0.0633(2) 0.2432(2) 0.0744(17) Uani 1 1 d . . . . .
C27 C 0.4905(3) 0.04431(19) 0.28595(19) 0.0705(16) Uani 1 1 d . . . . .
N6 N 0.9887(3) 0.11778(17) 0.1824(2) 0.0916(18) Uani 1 1 d . . . . .
C21 C 0.7789(3) 0.06132(18) 0.2351(2) 0.0738(17) Uani 1 1 d . . . . .
H21 H 0.780611 0.041714 0.255204 0.089 Uiso 1 1 calc R U . . .
C25 C 0.5755(3) 0.08706(19) 0.2585(2) 0.0768(17) Uani 1 1 d . . . . .
H25 H 0.586651 0.111223 0.254454 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5432(3) 0.01881(18) 0.27084(19) 0.0700(16) Uani 1 1 d . . . . .
C34 C 0.4391(3) -0.0104(2) 0.3033(2) 0.0791(19) Uani 1 1 d . . . . .
C26 C 0.5050(4) 0.07798(19) 0.2799(2) 0.0767(17) Uani 1 1 d . . . . .
H26 H 0.468966 0.095398 0.289748 0.092 Uiso 1 1 calc R U . . .
C20 C 0.8505(3) 0.07435(19) 0.2193(2) 0.0800(18) Uani 1 1 d . . . . .
H20 H 0.900741 0.063487 0.226995 0.096 Uiso 1 1 calc R U . . .
C30 C 0.6560(4) -0.0023(2) 0.2333(2) 0.084(2) Uani 1 1 d . . . . .
H30 H 0.702400 0.000954 0.216297 0.101 Uiso 1 1 calc R U . . .
C23 C 0.7014(3) 0.1049(2) 0.1926(2) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.650976 0.114745 0.182930 0.099 Uiso 1 1 calc R U . . .
C40 C 1.1161(4) 0.1073(2) 0.1667(3) 0.101(2) Uani 1 1 d . . . . .
C41 C 1.1157(4) 0.1316(2) 0.2059(3) 0.098(2) Uani 1 1 d . . . . .
C19 C 0.8449(3) 0.1035(2) 0.1922(2) 0.085(2) Uani 1 1 d . . . . .
C31 C 0.6303(4) -0.0359(2) 0.2432(3) 0.096(2) Uani 1 1 d . . . . .
H31 H 0.661277 -0.055289 0.233901 0.116 Uiso 1 1 calc R U . . .
C22 C 0.7058(3) 0.07619(19) 0.2223(2) 0.0773(18) Uani 1 1 d . . . . .
C35 C 1.0362(4) 0.1008(2) 0.1526(2) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.6043(4) 0.3029(2) -0.0050(3) 0.123(2) Uani 1 1 d . U . . .
H1 H 0.566491 0.303539 -0.027293 0.147 Uiso 1 1 calc R U . . .
C67 C 1.3972(7) -0.0206(4) 0.0241(3) 0.132(3) Uani 1 1 d . U . . .
C32 C 0.5588(4) -0.0424(2) 0.2668(2) 0.089(2) Uani 1 1 d . . . . .
H32 H 0.541645 -0.065569 0.272960 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7428(5) 0.1753(2) 0.1281(3) 0.111(3) Uani 1 1 d . . . . .
H17 H 0.685845 0.174740 0.128654 0.133 Uiso 1 1 calc R U . . .
C52 C 1.2921(5) 0.1393(2) 0.3262(3) 0.105(2) Uani 1 1 d . U . . .
H52 H 1.260159 0.121746 0.310925 0.125 Uiso 1 1 calc R U . . .
C16 C 0.7899(4) 0.1486(2) 0.1499(3) 0.104(3) Uani 1 1 d . . . . .
C45 C 1.0345(4) 0.1384(2) 0.2140(3) 0.093(2) Uani 1 1 d . . . . .
C53 C 1.3584(5) 0.1302(3) 0.3557(3) 0.112(2) Uani 1 1 d . U . . .
H53 H 1.369002 0.105865 0.358618 0.134 Uiso 1 1 calc R U . . .
C8 C 0.6694(5) 0.2146(3) 0.0469(2) 0.106(2) Uani 1 1 d . U . . .
H8 H 0.663153 0.189871 0.045022 0.127 Uiso 1 1 calc R U . . .
C47 C 1.2074(5) 0.2295(2) 0.2990(3) 0.107(2) Uani 1 1 d . U . . .
H47 H 1.163001 0.239896 0.282359 0.128 Uiso 1 1 calc R U . . .
C44 C 1.0115(5) 0.1616(2) 0.2455(3) 0.111(3) Uani 1 1 d . . . . .
H44 H 0.956228 0.166245 0.249097 0.133 Uiso 1 1 calc R U . . .
C10 C 0.6359(6) 0.2714(3) 0.0200(3) 0.115(2) Uani 1 1 d . U . . .
C36 C 1.0171(5) 0.0784(3) 0.1169(3) 0.113(3) Uani 1 1 d . . . . .
H36 H 0.962930 0.073208 0.107415 0.136 Uiso 1 1 calc R U . . .
C50 C 1.3289(5) 0.1980(3) 0.3473(3) 0.105(2) Uani 1 1 d . U . . .
C62 C 1.2351(6) 0.0229(3) 0.0782(3) 0.120(2) Uani 1 1 d . U . . .
C42 C 1.1755(5) 0.1485(3) 0.2340(3) 0.115(3) Uani 1 1 d . . . . .
H42 H 1.230606 0.143437 0.230349 0.138 Uiso 1 1 calc R U . . .
C61 C 1.3026(7) 0.0112(3) 0.0551(3) 0.123(2) Uani 1 1 d . U . . .
C9 C 0.6151(5) 0.2362(3) 0.0175(3) 0.117(2) Uani 1 1 d . U . . .
H9 H 0.571091 0.227203 -0.001031 0.140 Uiso 1 1 calc R U . . .
C15 C 0.8754(4) 0.1522(2) 0.1497(3) 0.108(3) Uani 1 1 d . . . . .
C39 C 1.1784(4) 0.0925(3) 0.1447(2) 0.118(3) Uani 1 1 d . . . . .
H39 H 1.232639 0.096793 0.154915 0.142 Uiso 1 1 calc R U . . .
C55 C 1.3925(6) 0.1846(3) 0.3757(3) 0.115(2) Uani 1 1 d . U . . .
N3 N 1.3890(5) 0.2445(2) 0.3821(3) 0.140(2) Uani 1 1 d . U . . .
H3 H 1.399735 0.266233 0.390592 0.169 Uiso 1 1 calc R U . . .
C60 C 1.3580(8) 0.0343(4) 0.0373(3) 0.134(3) Uani 1 1 d . U . . .
C48 C 1.2614(6) 0.2520(3) 0.3251(3) 0.121(2) Uani 1 1 d . U . . .
H48 H 1.254837 0.276675 0.325720 0.145 Uiso 1 1 calc R U . . .
C57 C 1.2274(6) 0.0566(3) 0.0828(3) 0.128(3) Uani 1 1 d . U . . .
C5 C 0.8014(5) 0.2823(3) 0.1092(3) 0.114(2) Uani 1 1 d . U . . .
H5 H 0.836199 0.269401 0.129855 0.136 Uiso 1 1 calc R U . . .
C14 C 0.9152(5) 0.1797(2) 0.1293(3) 0.123(3) Uani 1 1 d . . . . .
H14 H 0.972179 0.181477 0.130861 0.148 Uiso 1 1 calc R U . . .
C49 C 1.3269(6) 0.2342(3) 0.3505(3) 0.125(2) Uani 1 1 d . U . . .
C1 C 0.6487(5) 0.3326(3) 0.0149(3) 0.120(2) Uani 1 1 d D U . . .
C2 C 0.7029(5) 0.3206(3) 0.0489(3) 0.115(2) Uani 1 1 d . U . . .
C51 C 1.2738(5) 0.1759(3) 0.3196(3) 0.112(2) Uani 1 1 d . U . . .
C12 C 0.7814(5) 0.2030(3) 0.1056(3) 0.133(4) Uani 1 1 d . . . . .
C13 C 0.8658(5) 0.2049(3) 0.1063(3) 0.124(3) Uani 1 1 d . . . . .
H13 H 0.890254 0.223631 0.090751 0.148 Uiso 1 1 calc R U . . .
C11 C 0.6961(5) 0.2846(3) 0.0508(3) 0.112(2) Uani 1 1 d . U . . .
C46 C 1.2157(5) 0.1943(2) 0.2967(3) 0.114(2) Uani 1 1 d D U . . .
C54 C 1.4101(6) 0.1519(3) 0.3810(3) 0.129(3) Uani 1 1 d . U . . .
H54 H 1.453891 0.143605 0.400278 0.155 Uiso 1 1 calc R U . . .
C37 C 1.0785(6) 0.0642(3) 0.0962(3) 0.132(4) Uani 1 1 d . . . . .
H37 H 1.066631 0.048159 0.071878 0.158 Uiso 1 1 calc R U . . .
C43 C 1.0713(6) 0.1788(3) 0.2731(3) 0.125(3) Uani 1 1 d . . . . .
H43 H 1.055511 0.194686 0.295981 0.151 Uiso 1 1 calc R U . . .
C63 C 1.1867(6) -0.0043(3) 0.0962(3) 0.131(3) Uani 1 1 d . U . . .
H63 H 1.140400 0.001013 0.112495 0.157 Uiso 1 1 calc R U . . .
C102 C 1.1530(5) 0.1731(3) 0.2678(3) 0.120(3) Uani 1 1 d D . . . .
C38 C 1.1605(6) 0.0715(3) 0.1079(3) 0.125(3) Uani 1 1 d . . . . .
C58 C 1.2832(6) 0.0800(3) 0.0647(3) 0.129(3) Uani 1 1 d . U . . .
H58 H 1.275851 0.104525 0.068440 0.155 Uiso 1 1 calc R U . . .
C59 C 1.3488(6) 0.0681(3) 0.0414(3) 0.130(3) Uani 1 1 d . U . . .
H59 H 1.385604 0.084012 0.028944 0.157 Uiso 1 1 calc R U . . .
C66 C 1.3219(7) -0.0224(4) 0.0485(3) 0.137(3) Uani 1 1 d . U . . .
C64 C 1.2098(7) -0.0390(3) 0.0890(4) 0.144(3) Uani 1 1 d . U . . .
H64 H 1.178807 -0.057686 0.100278 0.173 Uiso 1 1 calc R U . . .
C7 C 0.7289(5) 0.2274(3) 0.0770(3) 0.115(2) Uani 1 1 d . U . . .
C6 C 0.7465(5) 0.2650(3) 0.0814(3) 0.114(2) Uani 1 1 d . U . . .
C56 C 1.4316(7) 0.2146(4) 0.3980(4) 0.136(3) Uani 1 1 d . U . . .
C65 C 1.2801(7) -0.0462(3) 0.0647(3) 0.146(3) Uani 1 1 d . U . . .
H65 H 1.295715 -0.069926 0.060760 0.175 Uiso 1 1 calc R U . . .
C3 C 0.7600(6) 0.3346(3) 0.0784(4) 0.140(3) Uani 1 1 d . U . . .
H3A H 0.766382 0.359297 0.077520 0.168 Uiso 1 1 calc R U . . .
C4 C 0.8071(7) 0.3175(3) 0.1080(4) 0.142(3) Uani 1 1 d . U . . .
H4A H 0.844462 0.329617 0.128096 0.170 Uiso 1 1 calc R U . . .
O6 O 0.7265(2) -0.04778(12) 0.66510(14) 0.0786(12) Uani 1 1 d . . . . .
N8 N 0.7534(3) 0.01027(15) 0.65152(16) 0.0717(14) Uani 1 1 d . . . . .
H8A H 0.711183 0.019530 0.663727 0.086 Uiso 1 1 calc R U . . .
O5 O 0.7174(3) 0.20472(14) 0.25177(17) 0.0988(15) Uani 1 1 d . . . . .
N9 N 1.2090(2) 0.11063(12) 0.49558(14) 0.0587(11) Uani 1 1 d . . . . .
C83 C 1.0760(3) 0.10368(15) 0.50661(17) 0.0587(14) Uani 1 1 d . . . . .
C85 C 1.0850(3) 0.12921(16) 0.47232(17) 0.0606(14) Uani 1 1 d . . . . .
C81 C 1.1677(3) 0.06710(16) 0.55334(19) 0.0648(15) Uani 1 1 d . . . . .
H81 H 1.220554 0.059284 0.561888 0.078 Uiso 1 1 calc R U . . .
C84 C 1.0105(3) 0.08898(16) 0.52710(18) 0.0616(14) Uani 1 1 d . . . . .
H84 H 0.957489 0.096033 0.517551 0.074 Uiso 1 1 calc R U . . .
C80 C 1.1015(3) 0.05316(17) 0.57364(19) 0.0663(15) Uani 1 1 d . . . . .
H80 H 1.109541 0.035640 0.596585 0.080 Uiso 1 1 calc R U . . .
N7 N 0.8166(3) 0.23483(15) 0.29556(19) 0.0848(15) Uani 1 1 d . . . . .
H7 H 0.803377 0.256320 0.287260 0.102 Uiso 1 1 calc R U . . .
C75 C 0.8150(3) 0.02973(19) 0.63109(19) 0.0686(16) Uani 1 1 d . . . . .
C87 C 1.1959(3) 0.15752(17) 0.4363(2) 0.0715(16) Uani 1 1 d . . . . .
H87 H 1.251877 0.160831 0.433270 0.086 Uiso 1 1 calc R U . . .
C90 C 1.0300(3) 0.14766(17) 0.44552(19) 0.0711(16) Uani 1 1 d . . . . .
H90 H 0.974113 0.144123 0.448707 0.085 Uiso 1 1 calc R U . . .
C93 C 0.9382(4) 0.24446(18) 0.3492(2) 0.0739(16) Uani 1 1 d . . . . .
H93 H 0.941331 0.269225 0.346732 0.089 Uiso 1 1 calc R U . . .
C72 C 0.9821(3) -0.01522(18) 0.5781(2) 0.0694(16) Uani 1 1 d . . . . .
H72 H 1.028628 -0.011728 0.561246 0.083 Uiso 1 1 calc R U . . .
C77 C 0.8966(3) 0.07406(18) 0.6012(2) 0.0714(16) Uani 1 1 d . . . . .
H77 H 0.905901 0.098299 0.596415 0.086 Uiso 1 1 calc R U . . .
C92 C 0.9955(4) 0.22434(18) 0.3779(2) 0.0748(17) Uani 1 1 d . . . . .
H92 H 1.036356 0.236972 0.394798 0.090 Uiso 1 1 calc R U . . .
C76 C 0.8264(3) 0.06437(19) 0.6244(2) 0.0767(17) Uani 1 1 d . . . . .
H76 H 0.789746 0.081374 0.634507 0.092 Uiso 1 1 calc R U . . .
C69 C 0.8462(3) -0.02897(18) 0.62577(19) 0.0675(16) Uani 1 1 d . . . . .
C95 C 0.8785(3) 0.18938(17) 0.3309(2) 0.0683(15) Uani 1 1 d . . . . .
C82 C 1.1546(3) 0.09232(15) 0.52080(17) 0.0567(13) Uani 1 1 d . . . . .
C78 C 0.9515(3) 0.05077(18) 0.58554(19) 0.0657(15) Uani 1 1 d . . . . .
C73 C 0.9393(3) 0.01430(17) 0.59280(18) 0.0617(14) Uani 1 1 d . . . . .
C86 C 1.1680(3) 0.13405(16) 0.46643(18) 0.0604(14) Uani 1 1 d . . . . .
C74 C 0.8694(3) 0.00559(17) 0.61600(17) 0.0622(14) Uani 1 1 d . . . . .
C79 C 1.0222(3) 0.06422(16) 0.56121(19) 0.0633(15) Uani 1 1 d . . . . .
C68 C 0.7689(3) -0.0246(2) 0.64952(19) 0.0726(17) Uani 1 1 d . . . . .
C96 C 0.9342(4) 0.17021(18) 0.3581(2) 0.0718(16) Uani 1 1 d . . . . .
C97 C 0.9224(4) 0.13255(19) 0.3546(2) 0.0801(18) Uani 1 1 d . . . . .
H97 H 0.957731 0.117222 0.371582 0.096 Uiso 1 1 calc R U . . .
C94 C 0.8812(3) 0.22602(18) 0.3266(2) 0.0716(16) Uani 1 1 d . . . . .
C100 C 0.8159(4) 0.17489(19) 0.3035(2) 0.0745(17) Uani 1 1 d . . . . .
C91 C 0.9953(3) 0.18989(19) 0.3825(2) 0.0718(16) Uani 1 1 d . . . . .
C89 C 1.0557(3) 0.17141(17) 0.4138(2) 0.0701(16) Uani 1 1 d . . . . .
C99 C 0.8061(4) 0.13929(19) 0.3015(2) 0.0818(18) Uani 1 1 d . . . . .
H99 H 0.763551 0.128711 0.283445 0.098 Uiso 1 1 calc R U . . .
C71 C 0.9587(3) -0.04841(19) 0.5873(2) 0.0768(17) Uani 1 1 d . . . . .
H71 H 0.990067 -0.067367 0.577133 0.092 Uiso 1 1 calc R U . . .
C88 C 1.1398(4) 0.17627(18) 0.4105(2) 0.0771(17) Uani 1 1 d . . . . .
H88 H 1.157811 0.193202 0.389484 0.092 Uiso 1 1 calc R U . . .
C70 C 0.8893(3) -0.05586(18) 0.6114(2) 0.0737(17) Uani 1 1 d . . . . .
H70 H 0.873912 -0.079328 0.617165 0.088 Uiso 1 1 calc R U . . .
C101 C 0.7767(4) 0.2049(2) 0.2800(2) 0.0832(19) Uani 1 1 d . . . . .
C98 C 0.8627(4) 0.11933(19) 0.3277(2) 0.0849(19) Uani 1 1 d . . . . .
H98 H 0.858027 0.094565 0.326126 0.102 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 C34 1.212(8) . ?
N2 H2 0.8800 . ?
N2 C27 1.441(7) . ?
N2 C34 1.370(8) . ?
O3 C67 1.209(14) . ?
O4 C56 1.273(12) . ?
O1 C1 1.259(5) . ?
N5 N6 1.394(6) . ?
N5 C19 1.437(8) . ?
N5 C15 1.362(8) . ?
C29 C24 1.418(9) . ?
C29 C28 1.396(8) . ?
C29 C30 1.420(9) . ?
C33 C28 1.387(9) . ?
C33 C34 1.510(9) . ?
C33 C32 1.326(9) . ?
C18 C23 1.393(8) . ?
C18 C19 1.384(8) . ?
C18 C16 1.435(10) . ?
N4 H4 0.8800 . ?
N4 C67 1.391(14) . ?
N4 C60 1.309(14) . ?
C24 C25 1.367(9) . ?
C24 C22 1.526(8) . ?
C27 C28 1.398(8) . ?
C27 C26 1.322(9) . ?
N6 C35 1.368(9) . ?
N6 C45 1.407(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(8) . ?
C21 C22 1.377(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.364(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(9) . ?
C40 C41 1.474(11) . ?
C40 C35 1.393(9) . ?
C40 C39 1.371(10) . ?
C41 C45 1.411(9) . ?
C41 C42 1.407(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.431(9) . ?
C35 C36 1.373(11) . ?
N1 H1 0.8800 . ?
N1 C10 1.489(10) . ?
N1 C1 1.457(12) . ?
C67 C66 1.478(16) . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.416(9) . ?
C17 C12 1.417(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.406(11) . ?
C52 C51 1.441(11) . ?
C16 C15 1.432(9) . ?
C45 C44 1.345(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.466(10) . ?
C8 C7 1.379(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.431(12) . ?
C47 C46 1.352(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.406(12) . ?
C10 C9 1.390(12) . ?
C10 C11 1.402(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.331(11) . ?
C50 C55 1.406(11) . ?
C50 C49 1.388(12) . ?
C50 C51 1.457(12) . ?
C62 C61 1.415(14) . ?
C62 C57 1.303(14) . ?
C62 C63 1.431(13) . ?
C42 H42 0.9500 . ?
C42 C102 1.428(11) . ?
C61 C60 1.396(14) . ?
C61 C66 1.341(14) . ?
C9 H9 0.9500 . ?
C15 C14 1.393(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.358(11) . ?
C55 C54 1.291(12) . ?
C55 C56 1.452(14) . ?
N3 H3 0.8800 . ?
N3 C49 1.403(12) . ?
N3 C56 1.411(13) . ?
C60 C59 1.307(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.452(12) . ?
C57 C38 1.480(13) . ?
C57 C58 1.414(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(12) . ?
C5 C4 1.349(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.410(10) . ?
C1 C2 1.381(12) . ?
C2 C11 1.380(12) . ?
C2 C3 1.358(13) . ?
C51 C46 1.344(11) . ?
C12 C13 1.408(11) . ?
C12 C7 1.499(11) . ?
C13 H13 0.9500 . ?
C11 C6 1.406(11) . ?
C46 C102 1.536(5) . ?
C54 H54 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.417(12) . ?
C43 H43 0.9500 . ?
C43 C102 1.397(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(13) . ?
C59 H59 0.9500 . ?
C66 C65 1.254(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.429(15) . ?
C7 C6 1.466(13) . ?
C65 H65 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.307(13) . ?
C4 H4A 0.9500 . ?
O6 C68 1.236(7) . ?
N8 H8A 0.8800 . ?
N8 C75 1.424(7) . ?
N8 C68 1.357(8) . ?
O5 C101 1.250(7) . ?
N9 N9 1.378(7) 2_756 ?
N9 C82 1.386(7) . ?
N9 C86 1.387(7) . ?
C83 C85 1.410(8) . ?
C83 C84 1.391(7) . ?
C83 C82 1.420(7) . ?
C85 C90 1.367(7) . ?
C85 C86 1.415(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.387(7) . ?
C81 C82 1.360(8) . ?
C84 H84 0.9500 . ?
C84 C79 1.378(8) . ?
C80 H80 0.9500 . ?
C80 C79 1.414(7) . ?
N7 H7 0.8800 . ?
N7 C94 1.407(7) . ?
N7 C101 1.385(8) . ?
C75 C76 1.352(9) . ?
C75 C74 1.381(8) . ?
C87 H87 0.9500 . ?
C87 C86 1.354(8) . ?
C87 C88 1.370(8) . ?
C90 H90 0.9500 . ?
C90 C89 1.379(8) . ?
C93 H93 0.9500 . ?
C93 C92 1.454(8) . ?
C93 C94 1.328(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.413(8) . ?
C72 C71 1.357(9) . ?
C77 H77 0.9500 . ?
C77 C76 1.431(8) . ?
C77 C78 1.372(8) . ?
C92 H92 0.9500 . ?
C92 C91 1.322(9) . ?
C76 H76 0.9500 . ?
C69 C74 1.409(8) . ?
C69 C68 1.503(8) . ?
C69 C70 1.335(8) . ?
C95 C96 1.395(8) . ?
C95 C94 1.406(8) . ?
C95 C100 1.392(8) . ?
C78 C73 1.425(8) . ?
C78 C79 1.500(7) . ?
C73 C74 1.417(7) . ?
C96 C97 1.454(9) . ?
C96 C91 1.422(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.331(9) . ?
C100 C99 1.370(9) . ?
C100 C101 1.472(9) . ?
C91 C89 1.499(8) . ?
C89 C88 1.422(8) . ?
C99 H99 0.9500 . ?
C99 C98 1.405(9) . ?
C71 H71 0.9500 . ?
C71 C70 1.413(8) . ?
C88 H88 0.9500 . ?
C70 H70 0.9500 . ?
C98 H98 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 N2 H2 124.2 . . ?
C34 N2 H2 124.2 . . ?
C34 N2 C27 111.6(5) . . ?
N6 N5 C19 123.1(5) . . ?
C15 N5 N6 125.4(6) . . ?
C15 N5 C19 111.0(5) . . ?
C24 C29 C30 129.2(6) . . ?
C28 C29 C24 116.3(6) . . ?
C28 C29 C30 114.4(7) . . ?
C28 C33 C34 105.6(6) . . ?
C32 C33 C28 120.4(6) . . ?
C32 C33 C34 134.0(7) . . ?
C23 C18 C16 132.8(6) . . ?
C19 C18 C23 119.0(6) . . ?
C19 C18 C16 108.1(5) . . ?
C67 N4 H4 124.2 . . ?
C60 N4 H4 124.2 . . ?
C60 N4 C67 111.7(13) . . ?
C29 C24 C22 122.0(6) . . ?
C25 C24 C29 118.5(6) . . ?
C25 C24 C22 119.5(7) . . ?
C28 C27 N2 105.0(6) . . ?
C26 C27 N2 134.1(6) . . ?
C26 C27 C28 120.9(6) . . ?
N5 N6 C45 121.4(6) . . ?
C35 N6 N5 123.4(6) . . ?
C35 N6 C45 111.6(6) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.6(6) . . ?
C24 C25 H25 118.0 . . ?
C24 C25 C26 124.1(7) . . ?
C26 C25 H25 118.0 . . ?
C29 C28 C27 122.7(7) . . ?
C33 C28 C29 125.1(6) . . ?
C33 C28 C27 112.2(6) . . ?
O2 C34 N2 125.1(6) . . ?
O2 C34 C33 129.3(7) . . ?
N2 C34 C33 105.7(6) . . ?
C27 C26 C25 117.5(6) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C21 C20 H20 121.6 . . ?
C19 C20 C21 116.7(6) . . ?
C19 C20 H20 121.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C18 C23 H23 120.8 . . ?
C18 C23 C22 118.5(5) . . ?
C22 C23 H23 120.8 . . ?
C35 C40 C41 107.1(6) . . ?
C39 C40 C41 131.2(7) . . ?
C39 C40 C35 121.7(8) . . ?
C45 C41 C40 106.9(7) . . ?
C42 C41 C40 134.8(7) . . ?
C42 C41 C45 118.3(8) . . ?
C18 C19 N5 106.4(6) . . ?
C20 C19 N5 130.0(5) . . ?
C20 C19 C18 123.5(6) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(7) . . ?
C32 C31 H31 118.9 . . ?
C21 C22 C24 120.4(6) . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 C24 119.0(6) . . ?
N6 C35 C40 107.9(7) . . ?
N6 C35 C36 131.1(7) . . ?
C36 C35 C40 120.7(7) . . ?
C10 N1 H1 127.0 . . ?
C1 N1 H1 127.0 . . ?
C1 N1 C10 106.0(8) . . ?
O3 C67 N4 122.5(13) . . ?
O3 C67 C66 132.1(14) . . ?
N4 C67 C66 105.4(13) . . ?
C33 C32 C31 117.6(7) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C12 119.3(7) . . ?
C12 C17 H17 120.3 . . ?
C53 C52 H52 120.9 . . ?
C53 C52 C51 118.2(9) . . ?
C51 C52 H52 120.9 . . ?
C17 C16 C18 134.5(6) . . ?
C17 C16 C15 117.2(7) . . ?
C15 C16 C18 107.9(6) . . ?
N6 C45 C41 106.2(7) . . ?
C44 C45 N6 130.6(7) . . ?
C44 C45 C41 123.2(8) . . ?
C52 C53 H53 115.6 . . ?
C54 C53 C52 128.8(10) . . ?
C54 C53 H53 115.6 . . ?
C9 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
C7 C8 C9 124.8(9) . . ?
C48 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
C46 C47 C48 124.0(8) . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.5(8) . . ?
C43 C44 H44 120.8 . . ?
C9 C10 N1 132.6(10) . . ?
C9 C10 C11 123.3(9) . . ?
C11 C10 N1 104.1(9) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 C35 116.4(8) . . ?
C37 C36 H36 121.8 . . ?
C55 C50 C51 123.2(10) . . ?
C49 C50 C55 110.1(10) . . ?
C49 C50 C51 126.7(9) . . ?
C61 C62 C63 115.1(12) . . ?
C57 C62 C61 116.4(12) . . ?
C57 C62 C63 128.3(13) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C102 119.9(7) . . ?
C102 C42 H42 120.1 . . ?
C60 C61 C62 122.5(13) . . ?
C66 C61 C62 125.0(12) . . ?
C66 C61 C60 112.5(13) . . ?
C8 C9 H9 124.2 . . ?
C10 C9 C8 111.7(9) . . ?
C10 C9 H9 124.2 . . ?
N5 C15 C16 106.3(6) . . ?
N5 C15 C14 128.9(7) . . ?
C14 C15 C16 124.8(7) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.2(8) . . ?
C38 C39 H39 120.9 . . ?
C50 C55 C56 106.4(9) . . ?
C54 C55 C50 125.5(12) . . ?
C54 C55 C56 128.1(11) . . ?
C49 N3 H3 125.4 . . ?
C49 N3 C56 109.1(10) . . ?
C56 N3 H3 125.4 . . ?
N4 C60 C61 106.6(14) . . ?
C59 C60 N4 133.0(14) . . ?
C59 C60 C61 120.4(15) . . ?
C47 C48 H48 122.5 . . ?
C47 C48 C49 115.1(9) . . ?
C49 C48 H48 122.5 . . ?
C62 C57 C38 120.8(11) . . ?
C62 C57 C58 121.2(12) . . ?
C58 C57 C38 118.0(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(11) . . ?
C15 C14 H14 122.0 . . ?
C15 C14 C13 115.9(7) . . ?
C13 C14 H14 122.0 . . ?
C50 C49 N3 107.7(9) . . ?
C50 C49 C48 116.8(10) . . ?
N3 C49 C48 135.3(11) . . ?
O1 C1 N1 111.3(10) . . ?
O1 C1 C2 139.2(12) . . ?
C2 C1 N1 108.9(8) . . ?
C11 C2 C1 108.0(10) . . ?
C3 C2 C1 136.9(11) . . ?
C3 C2 C11 115.0(10) . . ?
C52 C51 C50 111.5(8) . . ?
C46 C51 C52 135.6(10) . . ?
C46 C51 C50 112.7(9) . . ?
C17 C12 C7 117.1(8) . . ?
C13 C12 C17 120.7(7) . . ?
C13 C12 C7 121.9(8) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.9(8) . . ?
C12 C13 H13 119.1 . . ?
C10 C11 C6 126.5(10) . . ?
C2 C11 C10 112.9(9) . . ?
C2 C11 C6 120.6(11) . . ?
C47 C46 C102 118.9(9) . . ?
C51 C46 C47 124.6(9) . . ?
C51 C46 C102 116.5(9) . . ?
C53 C54 H54 123.6 . . ?
C55 C54 C53 112.7(11) . . ?
C55 C54 H54 123.6 . . ?
C36 C37 H37 117.7 . . ?
C36 C37 C38 124.5(9) . . ?
C38 C37 H37 117.7 . . ?
C44 C43 H43 119.0 . . ?
C102 C43 C44 122.0(9) . . ?
C102 C43 H43 119.0 . . ?
C62 C63 H63 121.1 . . ?
C64 C63 C62 117.9(12) . . ?
C64 C63 H63 121.1 . . ?
C42 C102 C46 122.0(8) . . ?
C43 C102 C42 118.1(8) . . ?
C43 C102 C46 119.8(9) . . ?
C39 C38 C57 118.5(8) . . ?
C39 C38 C37 118.2(9) . . ?
C37 C38 C57 123.3(8) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(12) . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 117.9(12) . . ?
C60 C59 H59 121.1 . . ?
C58 C59 H59 121.1 . . ?
C61 C66 C67 103.9(12) . . ?
C65 C66 C67 136.1(15) . . ?
C65 C66 C61 119.9(14) . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.9(12) . . ?
C65 C64 H64 120.1 . . ?
C8 C7 C12 120.5(10) . . ?
C8 C7 C6 122.4(9) . . ?
C6 C7 C12 117.0(9) . . ?
C5 C6 C11 118.5(10) . . ?
C5 C6 C7 130.6(10) . . ?
C11 C6 C7 110.9(10) . . ?
O4 C56 C55 139.1(12) . . ?
O4 C56 N3 114.2(13) . . ?
N3 C56 C55 106.7(10) . . ?
C66 C65 C64 122.3(14) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C2 C3 H3A 116.7 . . ?
C4 C3 C2 126.6(13) . . ?
C4 C3 H3A 116.7 . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 C5 118.2(13) . . ?
C3 C4 H4A 120.9 . . ?
C75 N8 H8A 124.8 . . ?
C68 N8 H8A 124.8 . . ?
C68 N8 C75 110.5(5) . . ?
N9 N9 C82 124.9(4) 2_756 . ?
N9 N9 C86 124.4(4) 2_756 . ?
C82 N9 C86 109.6(4) . . ?
C85 C83 C82 106.5(5) . . ?
C84 C83 C85 134.4(5) . . ?
C84 C83 C82 119.1(5) . . ?
C83 C85 C86 108.6(5) . . ?
C90 C85 C83 131.8(5) . . ?
C90 C85 C86 119.6(5) . . ?
C80 C81 H81 121.0 . . ?
C82 C81 H81 121.0 . . ?
C82 C81 C80 117.9(5) . . ?
C83 C84 H84 119.9 . . ?
C79 C84 C83 120.1(5) . . ?
C79 C84 H84 119.9 . . ?
C81 C80 H80 119.0 . . ?
C81 C80 C79 122.0(5) . . ?
C79 C80 H80 119.0 . . ?
C94 N7 H7 124.7 . . ?
C101 N7 H7 124.7 . . ?
C101 N7 C94 110.5(6) . . ?
C76 C75 N8 132.9(6) . . ?
C76 C75 C74 120.5(5) . . ?
C74 C75 N8 106.6(6) . . ?
C86 C87 H87 121.5 . . ?
C86 C87 C88 117.0(5) . . ?
C88 C87 H87 121.5 . . ?
C85 C90 H90 120.1 . . ?
C85 C90 C89 119.8(5) . . ?
C89 C90 H90 120.1 . . ?
C92 C93 H93 122.1 . . ?
C94 C93 H93 122.1 . . ?
C94 C93 C92 115.7(6) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C71 C72 C73 122.0(6) . . ?
C76 C77 H77 117.8 . . ?
C78 C77 H77 117.8 . . ?
C78 C77 C76 124.5(6) . . ?
C93 C92 H92 117.3 . . ?
C91 C92 C93 125.3(6) . . ?
C91 C92 H92 117.3 . . ?
C75 C76 C77 116.5(6) . . ?
C75 C76 H76 121.7 . . ?
C77 C76 H76 121.7 . . ?
C74 C69 C68 103.9(6) . . ?
C70 C69 C74 119.9(5) . . ?
C70 C69 C68 136.1(6) . . ?
C96 C95 C94 123.4(6) . . ?
C100 C95 C96 124.8(6) . . ?
C100 C95 C94 111.8(6) . . ?
N9 C82 C83 108.1(5) . . ?
C81 C82 N9 130.0(4) . . ?
C81 C82 C83 121.9(5) . . ?
C77 C78 C73 118.8(5) . . ?
C77 C78 C79 119.4(6) . . ?
C73 C78 C79 121.8(5) . . ?
C72 C73 C78 131.0(5) . . ?
C72 C73 C74 113.5(6) . . ?
C74 C73 C78 115.3(5) . . ?
N9 C86 C85 107.0(5) . . ?
C87 C86 N9 130.4(5) . . ?
C87 C86 C85 122.5(5) . . ?
C75 C74 C69 111.6(5) . . ?
C75 C74 C73 124.4(6) . . ?
C69 C74 C73 124.0(6) . . ?
C84 C79 C80 118.9(5) . . ?
C84 C79 C78 119.4(5) . . ?
C80 C79 C78 121.6(5) . . ?
O6 C68 N8 124.9(6) . . ?
O6 C68 C69 127.6(7) . . ?
N8 C68 C69 107.4(6) . . ?
C95 C96 C97 113.3(6) . . ?
C95 C96 C91 116.2(6) . . ?
C91 C96 C97 130.4(6) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.7(6) . . ?
C98 C97 H97 119.7 . . ?
C93 C94 N7 133.8(6) . . ?
C93 C94 C95 120.6(6) . . ?
C95 C94 N7 105.6(6) . . ?
C95 C100 C101 104.9(6) . . ?
C99 C100 C95 120.2(6) . . ?
C99 C100 C101 134.8(6) . . ?
C92 C91 C96 118.8(6) . . ?
C92 C91 C89 121.6(6) . . ?
C96 C91 C89 119.6(6) . . ?
C90 C89 C91 119.6(5) . . ?
C90 C89 C88 118.4(5) . . ?
C88 C89 C91 121.9(6) . . ?
C100 C99 H99 121.9 . . ?
C100 C99 C98 116.1(6) . . ?
C98 C99 H99 121.9 . . ?
C72 C71 H71 118.7 . . ?
C72 C71 C70 122.5(6) . . ?
C70 C71 H71 118.7 . . ?
C87 C88 C89 122.7(6) . . ?
C87 C88 H88 118.7 . . ?
C89 C88 H88 118.7 . . ?
C69 C70 C71 118.1(6) . . ?
C69 C70 H70 121.0 . . ?
C71 C70 H70 121.0 . . ?
O5 C101 N7 124.7(7) . . ?
O5 C101 C100 128.0(7) . . ?
N7 C101 C100 107.2(6) . . ?
C97 C98 C99 124.9(7) . . ?
C97 C98 H98 117.6 . . ?
C99 C98 H98 117.6 . . ?

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
N2 C27 C28 C29 178.8(5) . . . . ?
N2 C27 C28 C33 -0.3(6) . . . . ?
N2 C27 C26 C25 -179.9(6) . . . . ?
O3 C67 C66 C61 177.6(10) . . . . ?
O3 C67 C66 C65 2.4(19) . . . . ?
O1 C1 C2 C11 -168.4(12) . . . . ?
O1 C1 C2 C3 9(2) . . . . ?
N5 N6 C35 C40 164.3(6) . . . . ?
N5 N6 C35 C36 -21.3(13) . . . . ?
N5 N6 C45 C41 -164.3(6) . . . . ?
N5 N6 C45 C44 13.3(12) . . . . ?
N5 C15 C14 C13 178.4(9) . . . . ?
C29 C24 C25 C26 0.6(9) . . . . ?
C29 C24 C22 C21 -43.9(9) . . . . ?
C29 C24 C22 C23 140.7(6) . . . . ?
C29 C30 C31 C32 2.9(10) . . . . ?
C18 C23 C22 C24 173.4(6) . . . . ?
C18 C23 C22 C21 -2.1(10) . . . . ?
C18 C16 C15 N5 4.6(10) . . . . ?
C18 C16 C15 C14 -175.0(9) . . . . ?
N4 C67 C66 C61 -0.2(9) . . . . ?
N4 C67 C66 C65 -175.4(10) . . . . ?
N4 C60 C59 C58 -177.7(9) . . . . ?
C24 C29 C28 C33 -179.2(5) . . . . ?
C24 C29 C28 C27 1.8(8) . . . . ?
C24 C29 C30 C31 178.7(6) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C27 N2 C34 O2 179.4(6) . . . . ?
C27 N2 C34 C33 0.0(6) . . . . ?
N6 N5 C19 C18 176.3(7) . . . . ?
N6 N5 C19 C20 -4.0(13) . . . . ?
N6 N5 C15 C16 -177.6(7) . . . . ?
N6 N5 C15 C14 1.9(15) . . . . ?
N6 C35 C36 C37 -175.5(8) . . . . ?
N6 C45 C44 C43 179.9(8) . . . . ?
C21 C20 C19 N5 175.9(7) . . . . ?
C21 C20 C19 C18 -4.4(11) . . . . ?
C25 C24 C22 C21 134.0(7) . . . . ?
C25 C24 C22 C23 -41.5(9) . . . . ?
C28 C29 C24 C25 -1.8(8) . . . . ?
C28 C29 C24 C22 176.0(5) . . . . ?
C28 C29 C30 C31 -3.6(9) . . . . ?
C28 C33 C34 O2 -179.6(6) . . . . ?
C28 C33 C34 N2 -0.2(6) . . . . ?
C28 C33 C32 C31 -0.2(10) . . . . ?
C28 C27 C26 C25 -0.9(9) . . . . ?
C34 N2 C27 C28 0.1(6) . . . . ?
C34 N2 C27 C26 179.2(7) . . . . ?
C34 C33 C28 C29 -178.8(5) . . . . ?
C34 C33 C28 C27 0.3(7) . . . . ?
C34 C33 C32 C31 177.0(6) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C26 C27 C28 C33 -179.5(6) . . . . ?
C20 C21 C22 C24 -175.0(6) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C30 C29 C24 C25 175.8(6) . . . . ?
C30 C29 C24 C22 -6.3(10) . . . . ?
C30 C29 C28 C33 2.8(8) . . . . ?
C30 C29 C28 C27 -176.2(5) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
C23 C18 C19 N5 -177.5(7) . . . . ?
C23 C18 C19 C20 2.8(12) . . . . ?
C23 C18 C16 C17 1.0(17) . . . . ?
C23 C18 C16 C15 174.0(8) . . . . ?
C40 C41 C45 N6 2.5(8) . . . . ?
C40 C41 C45 C44 -175.4(8) . . . . ?
C40 C41 C42 C102 175.4(9) . . . . ?
C40 C35 C36 C37 -1.8(13) . . . . ?
C40 C39 C38 C57 177.6(9) . . . . ?
C40 C39 C38 C37 -4.1(15) . . . . ?
C41 C40 C35 N6 -3.8(9) . . . . ?
C41 C40 C35 C36 -178.8(8) . . . . ?
C41 C40 C39 C38 -177.8(9) . . . . ?
C41 C45 C44 C43 -2.8(13) . . . . ?
C41 C42 C102 C46 -175.1(8) . . . . ?
C41 C42 C102 C43 2.3(14) . . . . ?
C19 N5 N6 C35 101.6(9) . . . . ?
C19 N5 N6 C45 -101.7(9) . . . . ?
C19 N5 C15 C16 -4.9(10) . . . . ?
C19 N5 C15 C14 174.6(9) . . . . ?
C19 C18 C23 C22 0.6(11) . . . . ?
C19 C18 C16 C17 -175.6(10) . . . . ?
C19 C18 C16 C15 -2.6(10) . . . . ?
C22 C24 C25 C26 -177.3(5) . . . . ?
C22 C21 C20 C19 2.8(10) . . . . ?
C35 N6 C45 C41 -5.1(8) . . . . ?
C35 N6 C45 C44 172.6(8) . . . . ?
C35 C40 C41 C45 0.7(9) . . . . ?
C35 C40 C41 C42 -178.1(9) . . . . ?
C35 C40 C39 C38 1.0(14) . . . . ?
C35 C36 C37 C38 -1.6(15) . . . . ?
N1 C10 C9 C8 175.0(7) . . . . ?
N1 C10 C11 C2 2.4(9) . . . . ?
N1 C10 C11 C6 -177.5(7) . . . . ?
N1 C1 C2 C11 1.1(10) . . . . ?
N1 C1 C2 C3 178.9(10) . . . . ?
C67 N4 C60 C61 -0.3(10) . . . . ?
C67 N4 C60 C59 178.8(10) . . . . ?
C67 C66 C65 C64 177.0(9) . . . . ?
C32 C33 C28 C29 -0.9(10) . . . . ?
C32 C33 C28 C27 178.2(6) . . . . ?
C32 C33 C34 O2 2.9(12) . . . . ?
C32 C33 C34 N2 -177.7(7) . . . . ?
C17 C16 C15 N5 179.0(8) . . . . ?
C17 C16 C15 C14 -0.6(14) . . . . ?
C17 C12 C13 C14 -0.2(16) . . . . ?
C17 C12 C7 C8 -46.2(12) . . . . ?
C17 C12 C7 C6 136.4(9) . . . . ?
C52 C53 C54 C55 0.1(13) . . . . ?
C52 C51 C46 C47 173.8(8) . . . . ?
C52 C51 C46 C102 -3.4(13) . . . . ?
C16 C18 C23 C22 -175.7(8) . . . . ?
C16 C18 C19 N5 -0.4(9) . . . . ?
C16 C18 C19 C20 179.9(7) . . . . ?
C16 C17 C12 C13 -2.7(15) . . . . ?
C16 C17 C12 C7 170.9(9) . . . . ?
C16 C15 C14 C13 -2.2(15) . . . . ?
C45 N6 C35 C40 5.6(9) . . . . ?
C45 N6 C35 C36 180.0(9) . . . . ?
C45 C41 C42 C102 -3.3(13) . . . . ?
C45 C44 C43 C102 1.6(14) . . . . ?
C53 C52 C51 C50 -1.8(10) . . . . ?
C53 C52 C51 C46 -176.4(8) . . . . ?
C8 C7 C6 C5 179.1(8) . . . . ?
C8 C7 C6 C11 -0.9(11) . . . . ?
C47 C48 C49 C50 -1.1(12) . . . . ?
C47 C48 C49 N3 -174.7(10) . . . . ?
C47 C46 C102 C42 128.7(10) . . . . ?
C47 C46 C102 C43 -48.6(12) . . . . ?
C44 C43 C102 C42 -1.4(15) . . . . ?
C44 C43 C102 C46 176.0(8) . . . . ?
C10 N1 C1 O1 173.0(7) . . . . ?
C10 N1 C1 C2 0.3(9) . . . . ?
C10 C11 C6 C5 -179.4(8) . . . . ?
C10 C11 C6 C7 0.6(12) . . . . ?
C36 C37 C38 C39 4.7(16) . . . . ?
C36 C37 C38 C57 -177.1(10) . . . . ?
C50 C55 C54 C53 -0.7(13) . . . . ?
C50 C55 C56 O4 -177.2(12) . . . . ?
C50 C55 C56 N3 0.4(10) . . . . ?
C50 C51 C46 C47 -0.8(12) . . . . ?
C50 C51 C46 C102 -178.0(6) . . . . ?
C62 C61 C60 N4 178.8(7) . . . . ?
C62 C61 C60 C59 -0.4(13) . . . . ?
C62 C61 C66 C67 -178.6(7) . . . . ?
C62 C61 C66 C65 -2.4(14) . . . . ?
C62 C57 C38 C39 122.2(11) . . . . ?
C62 C57 C38 C37 -56.1(14) . . . . ?
C62 C57 C58 C59 -0.4(13) . . . . ?
C62 C63 C64 C65 0.5(13) . . . . ?
C42 C41 C45 N6 -178.5(7) . . . . ?
C42 C41 C45 C44 3.7(12) . . . . ?
C61 C62 C57 C38 -177.8(6) . . . . ?
C61 C62 C57 C58 1.2(12) . . . . ?
C61 C62 C63 C64 -0.5(11) . . . . ?
C61 C60 C59 C58 1.2(13) . . . . ?
C61 C66 C65 C64 2.3(14) . . . . ?
C9 C8 C7 C12 -179.9(7) . . . . ?
C9 C8 C7 C6 -2.7(13) . . . . ?
C9 C10 C11 C2 -176.6(8) . . . . ?
C9 C10 C11 C6 3.5(14) . . . . ?
C15 N5 N6 C35 -86.5(11) . . . . ?
C15 N5 N6 C45 70.2(10) . . . . ?
C15 N5 C19 C18 3.4(9) . . . . ?
C15 N5 C19 C20 -176.9(8) . . . . ?
C15 C14 C13 C12 2.6(15) . . . . ?
C39 C40 C41 C45 179.6(9) . . . . ?
C39 C40 C41 C42 0.8(17) . . . . ?
C39 C40 C35 N6 177.2(8) . . . . ?
C39 C40 C35 C36 2.1(13) . . . . ?
C55 C50 C49 N3 -1.2(10) . . . . ?
C55 C50 C49 C48 -176.5(7) . . . . ?
C55 C50 C51 C52 1.4(11) . . . . ?
C55 C50 C51 C46 177.3(7) . . . . ?
C60 N4 C67 O3 -177.8(9) . . . . ?
C60 N4 C67 C66 0.3(10) . . . . ?
C60 C61 C66 C67 0.0(9) . . . . ?
C60 C61 C66 C65 176.2(8) . . . . ?
C48 C47 C46 C51 2.3(14) . . . . ?
C48 C47 C46 C102 179.4(7) . . . . ?
C57 C62 C61 C60 -0.9(11) . . . . ?
C57 C62 C61 C66 177.6(8) . . . . ?
C57 C62 C63 C64 -176.1(9) . . . . ?
C57 C58 C59 C60 -0.9(13) . . . . ?
C49 C50 C55 C54 179.1(9) . . . . ?
C49 C50 C55 C56 0.5(10) . . . . ?
C49 C50 C51 C52 -177.7(8) . . . . ?
C49 C50 C51 C46 -1.8(12) . . . . ?
C49 N3 C56 O4 177.2(8) . . . . ?
C49 N3 C56 C55 -1.1(10) . . . . ?
C1 N1 C10 C9 177.3(9) . . . . ?
C1 N1 C10 C11 -1.6(8) . . . . ?
C1 C2 C11 C10 -2.3(10) . . . . ?
C1 C2 C11 C6 177.7(7) . . . . ?
C1 C2 C3 C4 -178.4(10) . . . . ?
C2 C11 C6 C5 0.7(12) . . . . ?
C2 C11 C6 C7 -179.3(7) . . . . ?
C2 C3 C4 C5 1.9(17) . . . . ?
C51 C52 C53 C54 1.2(12) . . . . ?
C51 C50 C55 C54 -0.1(14) . . . . ?
C51 C50 C55 C56 -178.7(7) . . . . ?
C51 C50 C49 N3 178.0(7) . . . . ?
C51 C50 C49 C48 2.7(13) . . . . ?
C51 C46 C102 C42 -53.9(11) . . . . ?
C51 C46 C102 C43 128.7(9) . . . . ?
C12 C17 C16 C18 175.5(10) . . . . ?
C12 C17 C16 C15 3.0(13) . . . . ?
C12 C7 C6 C5 -3.6(13) . . . . ?
C12 C7 C6 C11 176.4(7) . . . . ?
C13 C12 C7 C8 127.3(11) . . . . ?
C13 C12 C7 C6 -50.1(13) . . . . ?
C11 C10 C9 C8 -6.4(12) . . . . ?
C11 C2 C3 C4 -0.7(15) . . . . ?
C46 C47 C48 C49 -1.2(13) . . . . ?
C54 C55 C56 O4 4(2) . . . . ?
C54 C55 C56 N3 -178.1(9) . . . . ?
C63 C62 C61 C60 -177.0(7) . . . . ?
C63 C62 C61 C66 1.5(11) . . . . ?
C63 C62 C57 C38 -2.3(13) . . . . ?
C63 C62 C57 C58 176.7(7) . . . . ?
C63 C64 C65 C66 -1.4(15) . . . . ?
C38 C57 C58 C59 178.7(7) . . . . ?
C58 C57 C38 C39 -56.9(12) . . . . ?
C58 C57 C38 C37 124.8(11) . . . . ?
C66 C61 C60 N4 0.1(10) . . . . ?
C66 C61 C60 C59 -179.0(8) . . . . ?
C7 C8 C9 C10 6.1(12) . . . . ?
C7 C12 C13 C14 -173.5(10) . . . . ?
C6 C5 C4 C3 -1.8(15) . . . . ?
C56 C55 C54 C53 177.6(8) . . . . ?
C56 N3 C49 C50 1.4(11) . . . . ?
C56 N3 C49 C48 175.5(10) . . . . ?
C3 C2 C11 C10 179.4(8) . . . . ?
C3 C2 C11 C6 -0.7(12) . . . . ?
C4 C5 C6 C11 0.6(13) . . . . ?
C4 C5 C6 C7 -179.4(9) . . . . ?
N8 C75 C76 C77 -178.8(5) . . . . ?
N8 C75 C74 C69 -0.1(6) . . . . ?
N8 C75 C74 C73 178.8(5) . . . . ?
N9 N9 C82 C83 169.8(4) 2_756 . . . ?
N9 N9 C82 C81 -11.4(9) 2_756 . . . ?
N9 N9 C86 C85 -170.7(5) 2_756 . . . ?
N9 N9 C86 C87 10.5(9) 2_756 . . . ?
C83 C85 C90 C89 -179.6(6) . . . . ?
C83 C85 C86 N9 2.3(6) . . . . ?
C83 C85 C86 C87 -178.7(5) . . . . ?
C83 C84 C79 C80 -2.4(8) . . . . ?
C83 C84 C79 C78 175.1(5) . . . . ?
C85 C83 C84 C79 -178.9(6) . . . . ?
C85 C83 C82 N9 0.0(6) . . . . ?
C85 C83 C82 C81 -178.9(5) . . . . ?
C85 C90 C89 C91 176.1(6) . . . . ?
C85 C90 C89 C88 -0.8(9) . . . . ?
C81 C80 C79 C84 1.6(9) . . . . ?
C81 C80 C79 C78 -175.8(6) . . . . ?
C84 C83 C85 C90 -3.2(11) . . . . ?
C84 C83 C85 C86 178.6(6) . . . . ?
C84 C83 C82 N9 180.0(5) . . . . ?
C84 C83 C82 C81 1.0(8) . . . . ?
C80 C81 C82 N9 179.5(5) . . . . ?
C80 C81 C82 C83 -1.8(8) . . . . ?
C75 N8 C68 O6 179.0(5) . . . . ?
C75 N8 C68 C69 -0.4(6) . . . . ?
C90 C85 C86 N9 -176.1(5) . . . . ?
C90 C85 C86 C87 2.8(9) . . . . ?
C90 C89 C88 C87 2.2(10) . . . . ?
C93 C92 C91 C96 -0.8(10) . . . . ?
C93 C92 C91 C89 -178.5(5) . . . . ?
C72 C73 C74 C75 -175.8(5) . . . . ?
C72 C73 C74 C69 3.0(7) . . . . ?
C72 C71 C70 C69 -0.6(9) . . . . ?
C77 C78 C73 C72 175.4(5) . . . . ?
C77 C78 C73 C74 0.3(7) . . . . ?
C77 C78 C79 C84 -47.1(8) . . . . ?
C77 C78 C79 C80 130.4(6) . . . . ?
C92 C93 C94 N7 -179.0(6) . . . . ?
C92 C93 C94 C95 -0.2(9) . . . . ?
C92 C91 C89 C90 128.9(7) . . . . ?
C92 C91 C89 C88 -54.3(9) . . . . ?
C76 C75 C74 C69 -179.2(5) . . . . ?
C76 C75 C74 C73 -0.3(8) . . . . ?
C76 C77 C78 C73 -0.6(9) . . . . ?
C76 C77 C78 C79 179.2(5) . . . . ?
C95 C96 C97 C98 -0.6(9) . . . . ?
C95 C96 C91 C92 0.0(8) . . . . ?
C95 C96 C91 C89 177.8(5) . . . . ?
C95 C100 C99 C98 -0.9(9) . . . . ?
C95 C100 C101 O5 179.9(7) . . . . ?
C95 C100 C101 N7 -1.5(7) . . . . ?
C82 N9 C86 C85 -2.4(6) . . . . ?
C82 N9 C86 C87 178.8(6) . . . . ?
C82 C83 C85 C90 176.8(6) . . . . ?
C82 C83 C85 C86 -1.4(6) . . . . ?
C82 C83 C84 C79 1.1(8) . . . . ?
C82 C81 C80 C79 0.5(9) . . . . ?
C78 C77 C76 C75 0.5(9) . . . . ?
C78 C73 C74 C75 0.2(8) . . . . ?
C78 C73 C74 C69 179.0(5) . . . . ?
C73 C72 C71 C70 1.2(9) . . . . ?
C73 C78 C79 C84 132.8(6) . . . . ?
C73 C78 C79 C80 -49.8(8) . . . . ?
C86 N9 C82 C83 1.5(6) . . . . ?
C86 N9 C82 C81 -179.7(6) . . . . ?
C86 C85 C90 C89 -1.6(9) . . . . ?
C86 C87 C88 C89 -1.1(10) . . . . ?
C74 C75 C76 C77 0.0(9) . . . . ?
C74 C69 C68 O6 -179.0(5) . . . . ?
C74 C69 C68 N8 0.3(6) . . . . ?
C74 C69 C70 C71 1.2(8) . . . . ?
C79 C78 C73 C72 -4.5(9) . . . . ?
C79 C78 C73 C74 -179.6(4) . . . . ?
C68 N8 C75 C76 179.3(6) . . . . ?
C68 N8 C75 C74 0.4(6) . . . . ?
C68 C69 C74 C75 -0.1(6) . . . . ?
C68 C69 C74 C73 -179.0(5) . . . . ?
C68 C69 C70 C71 176.2(6) . . . . ?
C96 C95 C94 N7 178.6(5) . . . . ?
C96 C95 C94 C93 -0.5(9) . . . . ?
C96 C95 C100 C99 -0.8(10) . . . . ?
C96 C95 C100 C101 -177.3(6) . . . . ?
C96 C97 C98 C99 -1.0(11) . . . . ?
C96 C91 C89 C90 -48.8(8) . . . . ?
C96 C91 C89 C88 128.0(7) . . . . ?
C97 C96 C91 C92 175.9(6) . . . . ?
C97 C96 C91 C89 -6.4(10) . . . . ?
C94 N7 C101 O5 -179.3(6) . . . . ?
C94 N7 C101 C100 2.1(7) . . . . ?
C94 C93 C92 C91 0.9(9) . . . . ?
C94 C95 C96 C97 -175.9(6) . . . . ?
C94 C95 C96 C91 0.6(9) . . . . ?
C94 C95 C100 C99 176.9(6) . . . . ?
C94 C95 C100 C101 0.4(7) . . . . ?
C100 C95 C96 C97 1.6(9) . . . . ?
C100 C95 C96 C91 178.1(6) . . . . ?
C100 C95 C94 N7 0.8(7) . . . . ?
C100 C95 C94 C93 -178.3(6) . . . . ?
C100 C99 C98 C97 1.8(10) . . . . ?
C91 C96 C97 C98 -176.6(6) . . . . ?
C91 C89 C88 C87 -174.6(6) . . . . ?
C99 C100 C101 O5 4.1(13) . . . . ?
C99 C100 C101 N7 -177.3(7) . . . . ?
C71 C72 C73 C78 -177.4(6) . . . . ?
C71 C72 C73 C74 -2.3(8) . . . . ?
C88 C87 C86 N9 177.3(6) . . . . ?
C88 C87 C86 C85 -1.4(9) . . . . ?
C70 C69 C74 C75 176.3(5) . . . . ?
C70 C69 C74 C73 -2.6(8) . . . . ?
C70 C69 C68 O6 5.4(11) . . . . ?
C70 C69 C68 N8 -175.2(6) . . . . ?
C101 N7 C94 C93 177.1(7) . . . . ?
C101 N7 C94 C95 -1.8(7) . . . . ?
C101 C100 C99 C98 174.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/Acetone'
_chemical_compound_source        3,3',6,6'-tetrabromo-9,9'-bicarbazole
_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_11_sq
_database_code_depnum_ccdc_archive 'CCDC 2226444'
loop_
_audit_author_name
_audit_author_address
'chunlei zhou'
;Nanchang University
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            BC-4Np
_chemical_name_systematic        
6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one)
_chemical_formula_moiety         'C68 H36 N6 O4'
_chemical_formula_sum            'C68 H36 N6 O4'
_chemical_formula_weight         1001.03
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.685(3)
_cell_length_b                   30.037(8)
_cell_length_c                   16.640(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.381(8)
_cell_angle_gamma                90
_cell_volume                     5509(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.201
_cell_measurement_theta_min      3.543
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.13
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13692
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        51.468
_diffrn_reflns_theta_max         51.468
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3107
_reflns_number_total             4506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.073
_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)+(0.1092P)²+2.2568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C27, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31)
;
_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 0.75001(19) 0.69227(8) 0.01305(11) 0.0739(6) Uani 1 1 d . . . . .
O2 O 0.09625(19) 0.44758(8) 0.54060(16) 0.0925(8) Uani 1 1 d . . . . .
N1 N 0.95008(18) 0.65979(10) 0.71356(13) 0.0711(8) Uani 1 1 d . . . . .
N2 N 0.80362(18) 0.74430(8) 0.12092(13) 0.0570(6) Uani 1 1 d . . . . .
H2 H 0.798690 0.768328 0.089694 0.068 Uiso 1 1 calc R U . . .
N3 N 0.1448(2) 0.52166(10) 0.53564(17) 0.0801(8) Uani 1 1 d . . . . .
H3 H 0.070837 0.532431 0.514229 0.096 Uiso 1 1 calc R U . . .
C1 C 0.7832(2) 0.70200(11) 0.08912(16) 0.0593(7) Uani 1 1 d . . . . .
C2 C 0.8060(2) 0.67215(11) 0.16400(16) 0.0592(7) Uani 1 1 d . . . . .
C3 C 0.8338(2) 0.70017(10) 0.23435(15) 0.0524(7) Uani 1 1 d . . . . .
C4 C 0.8335(2) 0.74443(10) 0.21003(16) 0.0516(7) Uani 1 1 d . . . . .
C5 C 0.8587(2) 0.77683(11) 0.27000(17) 0.0610(7) Uani 1 1 d . . . . .
H5 H 0.861141 0.807305 0.255368 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8816(2) 0.76324(11) 0.35607(17) 0.0623(7) Uani 1 1 d . U . . .
H6 H 0.898888 0.785725 0.398583 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8802(2) 0.71987(11) 0.38153(15) 0.0565(7) Uani 1 1 d . U . . .
C8 C 0.8573(2) 0.68596(10) 0.31852(15) 0.0531(7) Uani 1 1 d . . . . .
C9 C 0.8572(3) 0.63938(12) 0.32789(18) 0.0683(8) Uani 1 1 d . . . . .
H9 H 0.875251 0.627047 0.383297 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8316(3) 0.61125(13) 0.2589(2) 0.0815(10) Uani 1 1 d . . . . .
H10 H 0.832742 0.580013 0.268083 0.098 Uiso 1 1 calc R U . . .
C11 C 0.8039(3) 0.62737(12) 0.1753(2) 0.0782(9) Uani 1 1 d . . . . .
H11 H 0.784350 0.607580 0.128138 0.094 Uiso 1 1 calc R U . . .
C12 C 0.9001(2) 0.70772(11) 0.47176(15) 0.0618(8) Uani 1 1 d . . . . .
C13 C 1.0051(2) 0.72070(13) 0.53633(17) 0.0760(10) Uani 1 1 d . . . . .
H13 H 1.061118 0.739679 0.522745 0.091 Uiso 1 1 calc R U . . .
C14 C 1.0304(3) 0.70682(14) 0.61957(17) 0.0837(11) Uani 1 1 d . . . . .
H14 H 1.102879 0.715657 0.662901 0.100 Uiso 1 1 calc R U . . .
C15 C 0.9472(2) 0.67979(12) 0.63763(15) 0.0655(9) Uani 1 1 d . . . . .
C16 C 0.8162(2) 0.68149(11) 0.49204(15) 0.0602(8) Uani 1 1 d . . . . .
H16 H 0.742639 0.673421 0.448945 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7734(2) 0.63892(11) 0.61554(15) 0.0617(8) Uani 1 1 d . . . . .
C18 C 0.8467(2) 0.63400(11) 0.70113(16) 0.0623(8) Uani 1 1 d . . . . .
C19 C 0.8106(3) 0.60882(12) 0.75764(17) 0.0720(9) Uani 1 1 d . . . . .
H19 H 0.861500 0.605064 0.815067 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6967(3) 0.58916(12) 0.72728(17) 0.0710(9) Uani 1 1 d . . . . .
H20 H 0.670130 0.571402 0.764962 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6193(2) 0.59457(11) 0.64299(17) 0.0654(8) Uani 1 1 d . . . . .
C22 C 0.6595(2) 0.61917(11) 0.58711(16) 0.0653(8) Uani 1 1 d . . . . .
H22 H 0.609172 0.622527 0.529424 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4937(3) 0.57616(12) 0.61365(17) 0.0658(8) Uani 1 1 d . . . . .
C24 C 0.3971(2) 0.60347(12) 0.57895(17) 0.0668(8) Uani 1 1 d . . . . .
H24 H 0.414010 0.634074 0.573872 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2741(2) 0.59063(11) 0.54983(17) 0.0627(8) Uani 1 1 d . . . . .
H25 H 0.211071 0.611702 0.526967 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2500(2) 0.54700(12) 0.55588(17) 0.0651(8) Uani 1 1 d . . . . .
C27 C 0.3496(2) 0.51666(11) 0.59053(17) 0.0643(7) Uani 1 1 d . U . . .
C28 C 0.4698(2) 0.53025(12) 0.61890(18) 0.0650(8) Uani 1 1 d . . . . .
C29 C 0.5533(3) 0.49400(13) 0.6492(2) 0.0796(10) Uani 1 1 d . . . . .
H29 H 0.638086 0.499714 0.669703 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5116(3) 0.45088(13) 0.6490(2) 0.0849(10) Uani 1 1 d . . . . .
H30 H 0.568688 0.427494 0.669185 0.102 Uiso 1 1 calc R U . . .
C31 C 0.3857(3) 0.44059(13) 0.6193(2) 0.0840(10) Uani 1 1 d . . . . .
H31 H 0.358738 0.410811 0.620144 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3054(3) 0.47392(12) 0.58992(19) 0.0720(8) Uani 1 1 d . U . . .
C33 C 0.1724(3) 0.47671(14) 0.5539(2) 0.0802(10) Uani 1 1 d . . . . .
C34 C 0.8390(2) 0.66698(11) 0.57486(15) 0.0590(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.230(3) . ?
O2 C33 1.215(4) . ?
N1 N1 1.376(4) 2_756 ?
N1 C15 1.389(3) . ?
N1 C18 1.391(4) . ?
N2 H2 0.8800 . ?
N2 C1 1.367(4) . ?
N2 C4 1.406(3) . ?
N3 H3 0.8800 . ?
N3 C26 1.388(4) . ?
N3 C33 1.398(5) . ?
C1 C2 1.485(4) . ?
C2 C3 1.390(4) . ?
C2 C11 1.359(5) . ?
C3 C4 1.389(4) . ?
C3 C8 1.401(3) . ?
C4 C5 1.354(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(4) . ?
C7 C8 1.422(4) . ?
C7 C12 1.486(3) . ?
C8 C9 1.408(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 C16 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 C34 1.401(3) . ?
C16 H16 0.9500 . ?
C16 C34 1.384(3) . ?
C17 C18 1.405(3) . ?
C17 C22 1.389(4) . ?
C17 C34 1.449(4) . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(4) . ?
C21 C22 1.386(4) . ?
C21 C23 1.491(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(4) . ?
C23 C28 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.351(4) . ?
C26 C27 1.439(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.382(4) . ?
C28 C29 1.438(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.348(5) . ?
C32 C33 1.471(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
N1 N1 C15 124.0(2) 2_756 . ?
N1 N1 C18 124.9(2) 2_756 . ?
C15 N1 C18 110.3(2) . . ?
C1 N2 H2 124.4 . . ?
C1 N2 C4 111.2(2) . . ?
C4 N2 H2 124.4 . . ?
C26 N3 H3 124.6 . . ?
C26 N3 C33 110.8(3) . . ?
C33 N3 H3 124.6 . . ?
O1 C1 N2 125.1(3) . . ?
O1 C1 C2 128.9(3) . . ?
N2 C1 C2 106.1(2) . . ?
C3 C2 C1 105.5(3) . . ?
C11 C2 C1 135.0(3) . . ?
C11 C2 C3 119.5(3) . . ?
C2 C3 C8 124.8(3) . . ?
C4 C3 C2 110.9(2) . . ?
C4 C3 C8 124.3(3) . . ?
C3 C4 N2 106.3(2) . . ?
C5 C4 N2 134.1(3) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(3) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 117.8 . . ?
C7 C6 C5 124.4(3) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 C12 122.1(3) . . ?
C8 C7 C12 119.8(3) . . ?
C3 C8 C7 116.4(3) . . ?
C3 C8 C9 114.0(3) . . ?
C9 C8 C7 129.6(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C2 C11 C10 118.0(3) . . ?
C2 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C13 C12 C7 120.9(2) . . ?
C16 C12 C7 120.0(2) . . ?
C16 C12 C13 119.1(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
N1 C15 C34 107.6(2) . . ?
C14 C15 N1 130.4(2) . . ?
C14 C15 C34 121.9(2) . . ?
C12 C16 H16 119.9 . . ?
C34 C16 C12 120.3(2) . . ?
C34 C16 H16 119.9 . . ?
C18 C17 C34 107.2(2) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C34 133.2(2) . . ?
N1 C18 C17 107.4(2) . . ?
C19 C18 N1 130.7(2) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.3(2) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C23 121.4(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C23 119.6(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C21 120.3(3) . . ?
C24 C23 C28 117.4(3) . . ?
C28 C23 C21 122.3(3) . . ?
C23 C24 H24 116.9 . . ?
C23 C24 C25 126.1(3) . . ?
C25 C24 H24 116.9 . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 H25 121.5 . . ?
N3 C26 C27 106.4(3) . . ?
C25 C26 N3 134.7(3) . . ?
C25 C26 C27 118.8(3) . . ?
C28 C27 C26 122.9(3) . . ?
C32 C27 C26 109.6(3) . . ?
C32 C27 C28 127.5(3) . . ?
C23 C28 C29 129.4(3) . . ?
C27 C28 C23 117.7(3) . . ?
C27 C28 C29 113.0(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C33 106.9(3) . . ?
C31 C32 C27 118.3(3) . . ?
C31 C32 C33 134.8(3) . . ?
O2 C33 N3 123.6(3) . . ?
O2 C33 C32 130.1(4) . . ?
N3 C33 C32 106.3(3) . . ?
C15 C34 C17 107.3(2) . . ?
C16 C34 C15 118.9(2) . . ?
C16 C34 C17 133.7(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 C1 C2 C3 -176.2(3) . . . . ?
O1 C1 C2 C11 3.1(5) . . . . ?
N1 N1 C15 C14 -8.0(5) 2_756 . . . ?
N1 N1 C15 C34 170.7(2) 2_756 . . . ?
N1 N1 C18 C17 -172.3(2) 2_756 . . . ?
N1 N1 C18 C19 10.7(5) 2_756 . . . ?
N1 C15 C34 C16 -177.9(3) . . . . ?
N1 C15 C34 C17 1.3(4) . . . . ?
N1 C18 C19 C20 175.2(3) . . . . ?
N2 C1 C2 C3 2.3(3) . . . . ?
N2 C1 C2 C11 -178.4(3) . . . . ?
N2 C4 C5 C6 177.9(2) . . . . ?
N3 C26 C27 C28 -179.3(3) . . . . ?
N3 C26 C27 C32 0.9(3) . . . . ?
C1 N2 C4 C3 1.1(3) . . . . ?
C1 N2 C4 C5 -178.4(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C2 C3 C8 177.5(2) . . . . ?
C1 C2 C11 C10 -179.9(3) . . . . ?
C2 C3 C4 N2 0.4(3) . . . . ?
C2 C3 C4 C5 -180.0(2) . . . . ?
C2 C3 C8 C7 -178.0(2) . . . . ?
C2 C3 C8 C9 3.3(3) . . . . ?
C3 C2 C11 C10 -0.7(4) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C8 C9 C10 -2.2(4) . . . . ?
C4 N2 C1 O1 176.4(2) . . . . ?
C4 N2 C1 C2 -2.1(3) . . . . ?
C4 C3 C8 C7 1.1(3) . . . . ?
C4 C3 C8 C9 -177.6(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C5 C6 C7 C12 -177.7(2) . . . . ?
C6 C7 C8 C3 -2.2(3) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C6 C7 C12 C13 -56.8(4) . . . . ?
C6 C7 C12 C16 126.1(3) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C12 C13 C14 -174.6(3) . . . . ?
C7 C12 C16 C34 174.6(3) . . . . ?
C8 C3 C4 N2 -178.8(2) . . . . ?
C8 C3 C4 C5 0.8(4) . . . . ?
C8 C7 C12 C13 124.0(3) . . . . ?
C8 C7 C12 C16 -53.1(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C2 1.7(5) . . . . ?
C11 C2 C3 C4 178.9(3) . . . . ?
C11 C2 C3 C8 -1.9(4) . . . . ?
C12 C7 C8 C3 177.1(2) . . . . ?
C12 C7 C8 C9 -4.5(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C12 C16 C34 C15 0.9(5) . . . . ?
C12 C16 C34 C17 -178.0(3) . . . . ?
C13 C12 C16 C34 -2.5(5) . . . . ?
C13 C14 C15 N1 177.5(3) . . . . ?
C13 C14 C15 C34 -1.0(6) . . . . ?
C14 C15 C34 C16 0.9(5) . . . . ?
C14 C15 C34 C17 -179.9(3) . . . . ?
C15 N1 C18 C17 -2.2(4) . . . . ?
C15 N1 C18 C19 -179.3(3) . . . . ?
C16 C12 C13 C14 2.5(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 N1 C15 C14 -178.1(4) . . . . ?
C18 N1 C15 C34 0.6(4) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C18 C17 C34 C15 -2.6(4) . . . . ?
C18 C17 C34 C16 176.4(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
C19 C20 C21 C23 -175.1(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
C20 C21 C23 C24 122.9(3) . . . . ?
C20 C21 C23 C28 -58.4(4) . . . . ?
C21 C23 C24 C25 -179.1(3) . . . . ?
C21 C23 C28 C27 179.4(2) . . . . ?
C21 C23 C28 C29 -1.3(5) . . . . ?
C22 C17 C18 N1 -175.3(3) . . . . ?
C22 C17 C18 C19 2.1(5) . . . . ?
C22 C17 C34 C15 175.3(3) . . . . ?
C22 C17 C34 C16 -5.7(6) . . . . ?
C22 C21 C23 C24 -54.4(4) . . . . ?
C22 C21 C23 C28 124.4(3) . . . . ?
C23 C21 C22 C17 175.7(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C28 C29 C30 -179.8(3) . . . . ?
C24 C23 C28 C27 -1.8(4) . . . . ?
C24 C23 C28 C29 177.5(3) . . . . ?
C24 C25 C26 N3 179.5(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C32 -179.1(3) . . . . ?
C26 N3 C33 O2 -178.7(3) . . . . ?
C26 N3 C33 C32 1.1(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C26 C27 C28 C29 -178.9(3) . . . . ?
C26 C27 C32 C31 179.3(3) . . . . ?
C26 C27 C32 C33 -0.2(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C27 C32 C33 O2 179.3(4) . . . . ?
C27 C32 C33 N3 -0.5(4) . . . . ?
C28 C23 C24 C25 2.1(4) . . . . ?
C28 C27 C32 C31 -0.5(5) . . . . ?
C28 C27 C32 C33 180.0(3) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C31 C32 C33 O2 -0.1(7) . . . . ?
C31 C32 C33 N3 -179.9(4) . . . . ?
C32 C27 C28 C23 -179.7(3) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
C33 N3 C26 C25 178.8(3) . . . . ?
C33 N3 C26 C27 -1.3(3) . . . . ?
C34 C17 C18 N1 2.9(3) . . . . ?
C34 C17 C18 C19 -179.7(3) . . . . ?
C34 C17 C22 C21 -178.1(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.183 0.250 108 16 ' '
2 0.000 0.495 0.250 117 20 ' '
3 0.000 0.505 0.750 117 20 ' '
4 0.000 0.817 0.750 107 16 ' '
5 0.500 0.005 0.750 117 20 ' '
6 0.500 0.995 0.250 117 20 ' '
7 0.500 0.317 0.750 107 16 ' '
8 0.500 0.683 0.250 108 16 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'SCSC from NCU-HOF1'
_chemical_compound_source        3,3',6,6'-tetrabromo-9,9'-bicarbazole
_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_221128li_lidz217170_0m
_database_code_depnum_ccdc_archive 'CCDC 2226445'
loop_
_audit_author_name
_audit_author_address
'chunlei zhou'
;Nanchang University
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            BC-4Np
_chemical_name_systematic        
6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one)
_chemical_formula_moiety         'C68 H36 N6 O4, C2 H4'
_chemical_formula_sum            'C70 H40 N6 O4'
_chemical_formula_weight         1029.08
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.6021(19)
_cell_length_b                   30.046(4)
_cell_length_c                   16.575(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.819(9)
_cell_angle_gamma                90
_cell_volume                     5469.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.24
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.6575.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.13
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16530
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.111
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2839
_reflns_number_total             5721
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.062
_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)+(0.1200P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C38-C37
 1.35 with sigma of 0.005
 C35-C36
 1.35 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C36 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C38 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C2 \\sim C11: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C3 \\sim C4: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C10 \\sim N1: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C37(0.25) H37A(0.25) H37B(0.25) C38(0.25) H38A(0.25) H38B(0.25)
 C35(0.25) H35A(0.25) H35B(0.25) C36(0.25) H36A(0.25) H36B(0.25)
5.a Riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C35(H35A,H35B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C30(H30), C25(H25), N1(H1), C26(H26), C9(H9), C23(H23), C21(H21),
 C20(H20), C8(H8), C17(H17), C32(H32), C14(H14), C31(H31), C13(H13), C4(H4),
 C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 0.7513(4) 0.69198(11) 0.01286(18) 0.1035(12) Uani 1 1 d . . . . .
N2 N 0.8035(3) 0.74425(13) 0.1198(2) 0.0806(10) Uani 1 1 d . . . . .
H2 H 0.798950 0.768154 0.088241 0.097 Uiso 1 1 calc R U . . .
N3 N 0.9495(3) 0.66056(16) 0.7140(2) 0.0939(13) Uani 1 1 d . . . . .
O1 O 0.0959(4) 0.44655(14) 0.5391(3) 0.1190(14) Uani 1 1 d . . . . .
C29 C 0.8591(4) 0.68602(16) 0.3185(2) 0.0757(12) Uani 1 1 d . . . . .
C24 C 0.8796(4) 0.72083(18) 0.3811(3) 0.0810(13) Uani 1 1 d . . . . .
C18 C 0.8393(4) 0.66668(17) 0.5751(2) 0.0837(13) Uani 1 1 d . . . . .
C34 C 0.7840(5) 0.70190(16) 0.0893(3) 0.0833(13) Uani 1 1 d . . . . .
C33 C 0.8081(4) 0.67211(16) 0.1643(3) 0.0811(12) Uani 1 1 d . . . . .
C27 C 0.8322(4) 0.74439(16) 0.2100(3) 0.0775(12) Uani 1 1 d . . . . .
C28 C 0.8338(4) 0.70000(16) 0.2340(3) 0.0755(12) Uani 1 1 d . . . . .
C22 C 0.8991(4) 0.70801(17) 0.4715(2) 0.0842(13) Uani 1 1 d . . . . .
C19 C 0.9463(4) 0.68052(18) 0.6378(2) 0.0867(14) Uani 1 1 d . . . . .
C16 C 0.7740(5) 0.63854(19) 0.6159(2) 0.0915(15) Uani 1 1 d . . . . .
C30 C 0.8608(5) 0.63967(18) 0.3284(3) 0.0905(14) Uani 1 1 d . . . . .
H30 H 0.879279 0.627462 0.383995 0.109 Uiso 1 1 calc R U . . .
C11 C 0.3503(6) 0.51534(19) 0.5886(3) 0.0977(14) Uani 1 1 d . U . . .
C25 C 0.8802(5) 0.76365(17) 0.3560(3) 0.0872(14) Uani 1 1 d . . . . .
H25 H 0.897266 0.786090 0.398647 0.105 Uiso 1 1 calc R U . . .
N1 N 0.1452(5) 0.52066(18) 0.5340(3) 0.1164(14) Uani 1 1 d . U . . .
H1 H 0.070774 0.531198 0.512594 0.140 Uiso 1 1 calc R U . . .
C26 C 0.8565(5) 0.77738(17) 0.2691(3) 0.0899(14) Uani 1 1 d . . . . .
H26 H 0.857814 0.807816 0.253933 0.108 Uiso 1 1 calc R U . . .
C9 C 0.2746(5) 0.58934(18) 0.5488(3) 0.0872(13) Uani 1 1 d . . . . .
H9 H 0.212538 0.610846 0.526186 0.105 Uiso 1 1 calc R U . . .
C23 C 0.8158(4) 0.68123(17) 0.4919(2) 0.0861(14) Uani 1 1 d . . . . .
H23 H 0.742446 0.672796 0.449059 0.103 Uiso 1 1 calc R U . . .
C21 C 1.0032(5) 0.7224(2) 0.5359(3) 0.0995(16) Uani 1 1 d . . . . .
H21 H 1.057564 0.742388 0.522118 0.119 Uiso 1 1 calc R U . . .
C15 C 0.8492(5) 0.63383(19) 0.7015(3) 0.0925(15) Uani 1 1 d . . . . .
C20 C 1.0289(5) 0.7083(2) 0.6198(3) 0.1067(18) Uani 1 1 d . . . . .
H20 H 1.101013 0.717456 0.663021 0.128 Uiso 1 1 calc R U . . .
C10 C 0.2466(5) 0.5462(2) 0.5530(3) 0.0984(14) Uani 1 1 d . U . . .
C6 C 0.4692(5) 0.53022(19) 0.6165(3) 0.0912(14) Uani 1 1 d . . . . .
C1 C 0.1732(6) 0.4737(2) 0.5529(4) 0.1119(19) Uani 1 1 d . . . . .
C8 C 0.3947(6) 0.6016(2) 0.5777(3) 0.1004(16) Uani 1 1 d . . . . .
H8 H 0.411556 0.632274 0.572745 0.121 Uiso 1 1 calc R U . . .
C7 C 0.4913(6) 0.5751(2) 0.6122(3) 0.1053(17) Uani 1 1 d . . . . .
C17 C 0.6612(5) 0.6180(2) 0.5872(3) 0.1035(17) Uani 1 1 d . . . . .
H17 H 0.611822 0.620853 0.529261 0.124 Uiso 1 1 calc R U . . .
C32 C 0.8077(5) 0.62753(18) 0.1757(3) 0.0989(16) Uani 1 1 d . . . . .
H32 H 0.788640 0.607649 0.128628 0.119 Uiso 1 1 calc R U . . .
C2 C 0.3041(6) 0.4725(2) 0.5886(3) 0.1098(16) Uani 1 1 d . U . . .
C14 C 0.8132(6) 0.6074(2) 0.7579(3) 0.1083(18) Uani 1 1 d . . . . .
H14 H 0.864392 0.603178 0.815000 0.130 Uiso 1 1 calc R U . . .
C12 C 0.6215(6) 0.5937(2) 0.6421(3) 0.1072(18) Uani 1 1 d . . . . .
C31 C 0.8366(6) 0.61160(18) 0.2600(3) 0.1044(17) Uani 1 1 d . . . . .
H31 H 0.839256 0.580386 0.269578 0.125 Uiso 1 1 calc R U . . .
C13 C 0.6991(6) 0.5875(2) 0.7272(3) 0.1119(19) Uani 1 1 d . . . . .
H13 H 0.672268 0.569193 0.764370 0.134 Uiso 1 1 calc R U . . .
C4 C 0.5147(6) 0.4507(2) 0.6466(4) 0.1173(18) Uani 1 1 d . U . . .
H4 H 0.571984 0.427250 0.665641 0.141 Uiso 1 1 calc R U . . .
C5 C 0.5568(7) 0.4934(2) 0.6480(4) 0.120(2) Uani 1 1 d . . . . .
H5 H 0.641756 0.499351 0.669034 0.144 Uiso 1 1 calc R U . . .
C3 C 0.3832(6) 0.4398(2) 0.6166(4) 0.1181(18) Uani 1 1 d . U . . .
H3 H 0.356336 0.410008 0.617506 0.142 Uiso 1 1 calc R U . . .
C37 C 0.938(2) 0.5107(7) 0.6765(13) 0.106(7) Uani 0.25 1 d D U P A -1
H37A H 0.896593 0.490680 0.639730 0.128 Uiso 0.25 1 d R U P A -1
H37B H 0.960003 0.535729 0.658270 0.128 Uiso 0.25 1 d R U P A -1
C38 C 0.956(3) 0.5046(7) 0.7604(14) 0.141(10) Uani 0.25 1 d D U P A -1
H38A H 0.997196 0.524640 0.797205 0.169 Uiso 0.25 1 d R U P A -1
H38B H 0.933756 0.479580 0.778655 0.169 Uiso 0.25 1 d R U P A -1
C35 C 0.486(2) 0.6786(8) 0.3266(18) 0.132(8) Uani 0.25 1 d D U P B -1
H35A H 0.422601 0.682324 0.343639 0.158 Uiso 0.25 1 d R U P B -1
H35B H 0.559361 0.675744 0.364319 0.158 Uiso 0.25 1 d R U P B -1
C36 C 0.522(3) 0.6795(8) 0.257(2) 0.142(9) Uani 0.25 1 d D U P B -1
H36A H 0.585812 0.675756 0.239691 0.170 Uiso 0.25 1 d R U P B -1
H36B H 0.449052 0.682326 0.219021 0.170 Uiso 0.25 1 d R U P B -1


_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 C34 1.235(5) . ?
N2 H2 0.8800 . ?
N2 C34 1.361(6) . ?
N2 C27 1.423(5) . ?
N3 N3 1.377(6) 2_756 ?
N3 C19 1.388(6) . ?
N3 C15 1.374(6) . ?
O1 C1 1.178(7) . ?
C29 C24 1.438(6) . ?
C29 C28 1.400(6) . ?
C29 C30 1.402(7) . ?
C24 C22 1.492(6) . ?
C24 C25 1.352(6) . ?
C18 C19 1.401(6) . ?
C18 C16 1.441(7) . ?
C18 C23 1.387(6) . ?
C34 C33 1.483(6) . ?
C33 C28 1.380(6) . ?
C33 C32 1.353(7) . ?
C27 C28 1.390(6) . ?
C27 C26 1.358(6) . ?
C22 C23 1.382(6) . ?
C22 C21 1.398(6) . ?
C19 C20 1.374(7) . ?
C16 C15 1.413(6) . ?
C16 C17 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(7) . ?
C11 C10 1.482(8) . ?
C11 C6 1.380(7) . ?
C11 C2 1.395(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.437(6) . ?
N1 H1 0.8800 . ?
N1 C10 1.353(7) . ?
N1 C1 1.460(8) . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.344(7) . ?
C9 C8 1.370(7) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.391(6) . ?
C15 C14 1.388(7) . ?
C20 H20 0.9500 . ?
C6 C7 1.379(8) . ?
C6 C5 1.479(8) . ?
C1 C2 1.441(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.343(8) . ?
C7 C12 1.535(8) . ?
C17 H17 0.9500 . ?
C17 C12 1.357(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.412(6) . ?
C2 C3 1.322(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(8) . ?
C12 C13 1.421(7) . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C4 C3 1.481(9) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C37 H37A 0.8796 . ?
C37 H37B 0.8803 . ?
C37 C38 1.350(5) . ?
C38 H38A 0.8801 . ?
C38 H38B 0.8800 . ?
C35 H35A 0.8798 . ?
C35 H35B 0.8802 . ?
C35 C36 1.350(5) . ?
C36 H36A 0.8800 . ?
C36 H36B 0.8799 . ?

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
C34 N2 H2 124.8 . . ?
C34 N2 C27 110.4(3) . . ?
C27 N2 H2 124.8 . . ?
N3 N3 C19 123.7(5) 2_756 . ?
C15 N3 N3 124.9(4) . 2_756 ?
C15 N3 C19 110.1(3) . . ?
C28 C29 C24 115.8(4) . . ?
C28 C29 C30 114.0(4) . . ?
C30 C29 C24 130.2(4) . . ?
C29 C24 C22 118.2(4) . . ?
C25 C24 C29 119.1(4) . . ?
C25 C24 C22 122.7(4) . . ?
C19 C18 C16 107.5(4) . . ?
C23 C18 C19 119.2(4) . . ?
C23 C18 C16 133.4(4) . . ?
O2 C34 N2 124.5(4) . . ?
O2 C34 C33 128.7(5) . . ?
N2 C34 C33 106.8(4) . . ?
C28 C33 C34 105.5(4) . . ?
C32 C33 C34 134.9(4) . . ?
C32 C33 C28 119.6(4) . . ?
C28 C27 N2 105.9(4) . . ?
C26 C27 N2 133.2(4) . . ?
C26 C27 C28 120.9(4) . . ?
C33 C28 C29 125.1(4) . . ?
C33 C28 C27 111.3(4) . . ?
C27 C28 C29 123.6(4) . . ?
C23 C22 C24 120.4(4) . . ?
C23 C22 C21 119.6(4) . . ?
C21 C22 C24 120.1(4) . . ?
N3 C19 C18 107.7(4) . . ?
C20 C19 N3 130.1(4) . . ?
C20 C19 C18 122.2(4) . . ?
C15 C16 C18 106.4(4) . . ?
C17 C16 C18 133.0(4) . . ?
C17 C16 C15 120.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C6 C11 C10 121.8(5) . . ?
C6 C11 C2 129.9(6) . . ?
C2 C11 C10 108.3(6) . . ?
C24 C25 H25 117.9 . . ?
C24 C25 C26 124.2(4) . . ?
C26 C25 H25 117.9 . . ?
C10 N1 H1 123.8 . . ?
C10 N1 C1 112.4(5) . . ?
C1 N1 H1 123.8 . . ?
C27 C26 C25 116.2(5) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.5(5) . . ?
C8 C9 H9 120.7 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
N3 C15 C16 108.1(4) . . ?
N3 C15 C14 131.1(4) . . ?
C14 C15 C16 120.7(5) . . ?
C19 C20 C21 117.6(4) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
N1 C10 C11 105.7(5) . . ?
C9 C10 C11 116.4(5) . . ?
C9 C10 N1 137.9(6) . . ?
C11 C6 C5 112.1(5) . . ?
C7 C6 C11 118.8(5) . . ?
C7 C6 C5 129.1(6) . . ?
O1 C1 N1 121.6(6) . . ?
O1 C1 C2 134.3(6) . . ?
C2 C1 N1 104.1(6) . . ?
C9 C8 H8 116.4 . . ?
C7 C8 C9 127.1(6) . . ?
C7 C8 H8 116.4 . . ?
C6 C7 C12 121.3(6) . . ?
C8 C7 C6 117.3(6) . . ?
C8 C7 C12 121.3(6) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 C16 119.8(5) . . ?
C12 C17 H17 120.1 . . ?
C33 C32 H32 121.2 . . ?
C33 C32 C31 117.6(5) . . ?
C31 C32 H32 121.2 . . ?
C11 C2 C1 109.4(6) . . ?
C3 C2 C11 117.5(7) . . ?
C3 C2 C1 133.0(7) . . ?
C15 C14 H14 121.4 . . ?
C15 C14 C13 117.2(5) . . ?
C13 C14 H14 121.4 . . ?
C17 C12 C7 119.4(5) . . ?
C17 C12 C13 119.5(5) . . ?
C13 C12 C7 121.0(5) . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.4(6) . . ?
C3 C4 H4 118.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C2 C3 C4 118.5(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
H37A C37 H37B 120.0 . . ?
C38 C37 H37A 119.4 . . ?
C38 C37 H37B 120.2 . . ?
C37 C38 H38A 119.4 . . ?
C37 C38 H38B 120.2 . . ?
H38A C38 H38B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C36 C35 H35A 142.7 . . ?
C36 C35 H35B 96.9 . . ?
C35 C36 H36A 142.7 . . ?
C35 C36 H36B 96.9 . . ?
H36A C36 H36B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C34 C33 C28 -176.0(5) . . . . ?
O2 C34 C33 C32 2.8(10) . . . . ?
N2 C34 C33 C28 3.3(5) . . . . ?
N2 C34 C33 C32 -178.0(6) . . . . ?
N2 C27 C28 C29 179.8(4) . . . . ?
N2 C27 C28 C33 0.1(5) . . . . ?
N2 C27 C26 C25 179.2(5) . . . . ?
N3 N3 C19 C18 168.7(4) 2_756 . . . ?
N3 N3 C19 C20 -9.8(8) 2_756 . . . ?
N3 N3 C15 C16 -171.2(4) 2_756 . . . ?
N3 N3 C15 C14 12.5(9) 2_756 . . . ?
N3 C19 C20 C21 178.2(5) . . . . ?
N3 C15 C14 C13 173.6(6) . . . . ?
O1 C1 C2 C11 179.0(7) . . . . ?
O1 C1 C2 C3 1.9(13) . . . . ?
C29 C24 C22 C23 -53.5(7) . . . . ?
C29 C24 C22 C21 125.4(5) . . . . ?
C29 C24 C25 C26 2.6(8) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C24 C29 C28 C33 -178.1(4) . . . . ?
C24 C29 C28 C27 2.3(7) . . . . ?
C24 C29 C30 C31 178.8(5) . . . . ?
C24 C22 C23 C18 175.0(5) . . . . ?
C24 C22 C21 C20 -174.9(5) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C18 C16 C15 N3 4.9(6) . . . . ?
C18 C16 C15 C14 -178.4(5) . . . . ?
C18 C16 C17 C12 -178.4(6) . . . . ?
C34 N2 C27 C28 2.1(5) . . . . ?
C34 N2 C27 C26 -178.6(5) . . . . ?
C34 C33 C28 C29 178.3(4) . . . . ?
C34 C33 C28 C27 -2.1(6) . . . . ?
C34 C33 C32 C31 -180.0(6) . . . . ?
C33 C32 C31 C30 1.9(9) . . . . ?
C27 N2 C34 O2 176.0(5) . . . . ?
C27 N2 C34 C33 -3.3(5) . . . . ?
C28 C29 C24 C22 176.1(4) . . . . ?
C28 C29 C24 C25 -3.6(7) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C33 C32 C31 -1.3(8) . . . . ?
C28 C27 C26 C25 -1.7(7) . . . . ?
C22 C24 C25 C26 -177.2(5) . . . . ?
C22 C21 C20 C19 -1.9(9) . . . . ?
C19 N3 C15 C16 -3.8(6) . . . . ?
C19 N3 C15 C14 179.9(6) . . . . ?
C19 C18 C16 C15 -4.2(6) . . . . ?
C19 C18 C16 C17 175.5(6) . . . . ?
C19 C18 C23 C22 1.8(8) . . . . ?
C16 C18 C19 N3 2.0(6) . . . . ?
C16 C18 C19 C20 -179.4(5) . . . . ?
C16 C18 C23 C22 -178.7(6) . . . . ?
C16 C15 C14 C13 -2.3(9) . . . . ?
C16 C17 C12 C7 173.7(5) . . . . ?
C16 C17 C12 C13 -3.7(9) . . . . ?
C30 C29 C24 C22 -4.2(8) . . . . ?
C30 C29 C24 C25 176.1(5) . . . . ?
C30 C29 C28 C33 2.1(7) . . . . ?
C30 C29 C28 C27 -177.5(4) . . . . ?
C11 C6 C7 C8 -2.5(7) . . . . ?
C11 C6 C7 C12 -179.8(4) . . . . ?
C11 C6 C5 C4 0.0(8) . . . . ?
C11 C2 C3 C4 0.5(9) . . . . ?
C25 C24 C22 C23 126.2(6) . . . . ?
C25 C24 C22 C21 -54.9(7) . . . . ?
N1 C1 C2 C11 -1.6(6) . . . . ?
N1 C1 C2 C3 -178.7(6) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26 C27 C28 C33 -179.3(5) . . . . ?
C9 C8 C7 C6 2.8(8) . . . . ?
C9 C8 C7 C12 -179.9(5) . . . . ?
C23 C18 C19 N3 -178.4(5) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
C23 C18 C16 C15 176.3(6) . . . . ?
C23 C18 C16 C17 -4.1(11) . . . . ?
C23 C22 C21 C20 4.0(9) . . . . ?
C21 C22 C23 C18 -3.9(8) . . . . ?
C15 N3 C19 C18 1.1(6) . . . . ?
C15 N3 C19 C20 -177.4(6) . . . . ?
C15 C16 C17 C12 1.2(9) . . . . ?
C15 C14 C13 C12 -0.2(9) . . . . ?
C10 C11 C6 C7 1.0(7) . . . . ?
C10 C11 C6 C5 -179.1(5) . . . . ?
C10 C11 C2 C1 1.0(6) . . . . ?
C10 C11 C2 C3 178.7(5) . . . . ?
C10 N1 C1 O1 -178.8(6) . . . . ?
C10 N1 C1 C2 1.7(6) . . . . ?
C10 C9 C8 C7 -1.2(8) . . . . ?
C6 C11 C10 N1 -178.9(5) . . . . ?
C6 C11 C10 C9 0.6(7) . . . . ?
C6 C11 C2 C1 179.9(5) . . . . ?
C6 C11 C2 C3 -2.5(9) . . . . ?
C6 C7 C12 C17 123.8(6) . . . . ?
C6 C7 C12 C13 -59.0(8) . . . . ?
C1 N1 C10 C11 -1.1(6) . . . . ?
C1 N1 C10 C9 179.6(6) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 N1 178.7(6) . . . . ?
C8 C7 C12 C17 -53.4(8) . . . . ?
C8 C7 C12 C13 123.9(6) . . . . ?
C7 C6 C5 C4 179.9(6) . . . . ?
C7 C12 C13 C14 -174.0(6) . . . . ?
C17 C16 C15 N3 -174.8(5) . . . . ?
C17 C16 C15 C14 1.9(9) . . . . ?
C17 C12 C13 C14 3.3(10) . . . . ?
C32 C33 C28 C29 -0.7(8) . . . . ?
C32 C33 C28 C27 178.9(5) . . . . ?
C2 C11 C10 N1 0.1(6) . . . . ?
C2 C11 C10 C9 179.5(5) . . . . ?
C2 C11 C6 C7 -177.7(5) . . . . ?
C2 C11 C6 C5 2.2(8) . . . . ?
C5 C6 C7 C8 177.6(5) . . . . ?
C5 C6 C7 C12 0.3(8) . . . . ?
C5 C4 C3 C2 1.4(10) . . . . ?
C3 C4 C5 C6 -1.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_exptl_crystal_recrystallization_method 
'C2H4 gas diffuse into NCU-HOF1a crystal'
_chemical_compound_source        3,3',6,6'-tetrabromo-9,9'-bicarbazole
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226446'
loop_
_audit_author_name
_audit_author_address
'chunlei zhou'
;Nanchang University
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            BC-4Np
_chemical_name_systematic        
6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one)
_chemical_formula_moiety         '2(C68 H36 N6 O4), 3.5(C2 H4)'
_chemical_formula_sum            'C143 H86 N12 O8'
_chemical_formula_weight         2100.23
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.729(3)
_cell_length_b                   30.677(9)
_cell_length_c                   16.645(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.751(10)
_cell_angle_gamma                90
_cell_volume                     5637(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    275.00
_cell_measurement_theta_max      54.31
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.13
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            114357
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.652
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      275.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3867
_reflns_number_total             5844
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.016
_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)+(0.1500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C37-C38
 1.35 with sigma of 0.005
 C35-C36
 1.35 with sigma of 0.005
 C44-C43
 1.35 with sigma of 0.005
 C42-C41
 1.35 with sigma of 0.005
 C39-C40
 1.35 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C35 \\sim C36: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim C28: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C8 \\sim N1: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Fixed Sof: C36(0.25) H36A(0.25) H36B(0.25) C35(0.25) H35A(0.25) H35B(0.25)
 C38(0.25) H38A(0.25) H38B(0.25) C37(0.25) H37A(0.25) H37B(0.25) C40(0.125)
 H40A(0.125) H40B(0.125) C41(0.125) H41A(0.125) H41B(0.125) C42(0.125)
 H42A(0.125) H42B(0.125) C39(0.125) H39A(0.125) H39B(0.125) C43(0.125)
 H43A(0.125) H43B(0.125) C44(0.125) H44A(0.125) H44B(0.125)
5.a Riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C38(H38A,H38B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C39(H39A,H39B), C43(H43A,H43B),
 C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), N3(H3), C25(H25), C26(H26), C23(H23), C5(H5), C14(H14),
 C20(H20), C13(H13), C10(H10), C9(H9), C21(H21), C33(H33), C31(H31), C3(H3A),
 C32(H32), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.8024(2) 0.25661(10) 0.12180(15) 0.0823(7) Uani 1 1 d . U . . .
H1 H 0.798101 0.233537 0.091580 0.099 Uiso 1 1 calc R U . . .
O1 O 0.7486(3) 0.30672(9) 0.01304(14) 0.1083(9) Uani 1 1 d . . . . .
N2 N 0.9498(2) 0.34339(11) 0.71315(14) 0.0914(9) Uani 1 1 d . . . . .
O2 O 0.0993(3) 0.55022(10) 0.5420(2) 0.1297(11) Uani 1 1 d . . . . .
C18 C 0.7710(3) 0.36174(13) 0.61493(16) 0.0850(9) Uani 1 1 d . . . . .
C16 C 0.8383(3) 0.33476(12) 0.57476(16) 0.0830(9) Uani 1 1 d . . . . .
C6 C 0.8568(3) 0.31487(12) 0.31897(18) 0.0800(8) Uani 1 1 d . . . . .
C17 C 0.8150(3) 0.32010(13) 0.49246(17) 0.0869(10) Uani 1 1 d . . . . .
H17 H 0.742186 0.327166 0.450234 0.104 Uiso 1 1 calc R U . . .
C11 C 0.8790(3) 0.28179(13) 0.38196(18) 0.0831(9) Uani 1 1 d . . . . .
C19 C 0.8457(3) 0.36751(13) 0.70052(17) 0.0843(9) Uani 1 1 d . . . . .
C8 C 0.8324(3) 0.25656(11) 0.21189(19) 0.0785(8) Uani 1 1 d . U . . .
N3 N 0.1448(3) 0.47735(12) 0.5358(2) 0.1113(11) Uani 1 1 d . . . . .
H3 H 0.072046 0.467440 0.515765 0.134 Uiso 1 1 calc R U . . .
C28 C 0.3502(3) 0.48126(12) 0.5890(2) 0.0895(9) Uani 1 1 d . U . . .
C15 C 0.9475(3) 0.32343(13) 0.63793(17) 0.0858(9) Uani 1 1 d . . . . .
C7 C 0.8323(3) 0.30035(11) 0.23477(18) 0.0771(8) Uani 1 1 d . . . . .
C1 C 0.7816(3) 0.29731(13) 0.08944(19) 0.0876(9) Uani 1 1 d . . . . .
C25 C 0.3937(3) 0.39673(14) 0.5772(2) 0.0938(10) Uani 1 1 d . . . . .
H25 H 0.408764 0.367280 0.572154 0.113 Uiso 1 1 calc R U . . .
C34 C 0.4681(3) 0.46762(13) 0.6161(2) 0.0874(9) Uani 1 1 d . . . . .
C27 C 0.2479(3) 0.45209(14) 0.5543(2) 0.0920(10) Uani 1 1 d . . . . .
C24 C 0.4908(3) 0.42247(13) 0.6113(2) 0.0907(10) Uani 1 1 d . . . . .
C26 C 0.2724(3) 0.40973(12) 0.5487(2) 0.0872(9) Uani 1 1 d . . . . .
H26 H 0.210438 0.389586 0.526484 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8993(3) 0.29500(13) 0.47246(17) 0.0863(9) Uani 1 1 d . . . . .
C23 C 0.6570(3) 0.38006(13) 0.58618(18) 0.0903(10) Uani 1 1 d . . . . .
H23 H 0.607565 0.376146 0.529752 0.108 Uiso 1 1 calc R U . . .
C5 C 0.8552(4) 0.36024(13) 0.3269(2) 0.0944(10) Uani 1 1 d . . . . .
H5 H 0.872707 0.372389 0.380896 0.113 Uiso 1 1 calc R U . . .
C14 C 1.0324(3) 0.29813(15) 0.6203(2) 0.1037(13) Uani 1 1 d . . . . .
H14 H 1.104855 0.290848 0.662649 0.124 Uiso 1 1 calc R U . . .
C20 C 0.8077(3) 0.39236(14) 0.75654(19) 0.0977(11) Uani 1 1 d . . . . .
H20 H 0.857413 0.396680 0.812781 0.117 Uiso 1 1 calc R U . . .
C2 C 0.8042(3) 0.32707(12) 0.16397(19) 0.0856(9) Uani 1 1 d . . . . .
C13 C 1.0063(3) 0.28375(15) 0.53678(19) 0.0993(12) Uani 1 1 d . . . . .
H13 H 1.062063 0.266119 0.523580 0.119 Uiso 1 1 calc R U . . .
C10 C 0.8805(3) 0.23924(13) 0.3582(2) 0.0893(9) Uani 1 1 d . . . . .
H10 H 0.897731 0.217977 0.400431 0.107 Uiso 1 1 calc R U . . .
C9 C 0.8569(3) 0.22546(13) 0.2715(2) 0.0895(9) Uani 1 1 d . . . . .
H9 H 0.858563 0.196171 0.257547 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6944(3) 0.41022(14) 0.7257(2) 0.0971(11) Uani 1 1 d . . . . .
H21 H 0.667642 0.427080 0.762275 0.117 Uiso 1 1 calc R U . . .
C30 C 0.1752(4) 0.52200(16) 0.5544(3) 0.1131(13) Uani 1 1 d . . . . .
C22 C 0.6162(3) 0.40423(13) 0.6409(2) 0.0899(10) Uani 1 1 d . . . . .
C29 C 0.3062(4) 0.52368(15) 0.5893(3) 0.1042(11) Uani 1 1 d . U . . .
C33 C 0.5528(4) 0.50290(17) 0.6467(3) 0.1149(13) Uani 1 1 d . . . . .
H33 H 0.635455 0.496985 0.666628 0.138 Uiso 1 1 calc R U . . .
C31 C 0.3883(5) 0.55537(16) 0.6179(3) 0.1212(14) Uani 1 1 d . . . . .
H31 H 0.363099 0.584065 0.618615 0.145 Uiso 1 1 calc R U . . .
C3 C 0.8010(4) 0.37113(14) 0.1739(2) 0.1113(13) Uani 1 1 d . . . . .
H3A H 0.781229 0.389768 0.127111 0.134 Uiso 1 1 calc R U . . .
C32 C 0.5136(4) 0.54536(16) 0.6470(3) 0.1237(15) Uani 1 1 d . . . . .
H32 H 0.570103 0.567601 0.666625 0.148 Uiso 1 1 calc R U . . .
C4 C 0.8286(5) 0.38743(14) 0.2574(2) 0.1166(14) Uani 1 1 d . . . . .
H4 H 0.828787 0.417408 0.265710 0.140 Uiso 1 1 calc R U . . .
C36 C 0.9336(18) 0.4869(7) 0.6725(11) 0.122(4) Uani 0.25 1 d D U P A -1
H36A H 0.860979 0.485070 0.636768 0.146 Uiso 0.25 1 d R U P A -1
H36B H 0.945969 0.486410 0.726478 0.146 Uiso 0.25 1 d R U P A -1
C35 C 1.0288(19) 0.4924(9) 0.6456(17) 0.178(6) Uani 0.25 1 d D U P A -1
H35A H 1.101347 0.494210 0.681294 0.213 Uiso 0.25 1 d R U P A -1
H35B H 1.016347 0.492870 0.591594 0.213 Uiso 0.25 1 d R U P A -1
C38 C 0.8510(15) 0.5043(5) 0.7753(11) 0.113(4) Uani 0.25 1 d D U P B -2
H38A H 0.855624 0.520581 0.818293 0.136 Uiso 0.25 1 d R U P B -2
H38B H 0.782734 0.492971 0.745403 0.136 Uiso 0.25 1 d R U P B -2
C37 C 0.9497(15) 0.4965(6) 0.7535(13) 0.118(4) Uani 0.25 1 d D U P B -2
H37A H 0.945157 0.480119 0.710531 0.142 Uiso 0.25 1 d R U P B -2
H37B H 1.018046 0.507719 0.783411 0.142 Uiso 0.25 1 d R U P B -2
C40 C 0.496(5) 0.3263(14) 0.287(4) 0.108(8) Uani 0.125 1 d D U P C -2
H40A H 0.473128 0.300496 0.267535 0.130 Uiso 0.125 1 d R U P C -2
H40B H 0.543208 0.329796 0.338365 0.130 Uiso 0.125 1 d R U P C -2
C41 C 0.520(5) 0.3298(13) 0.269(6) 0.108(8) Uani 0.125 1 d D U P D -1
H41A H 0.576722 0.346452 0.299979 0.129 Uiso 0.125 1 d R U P D -1
H41B H 0.464802 0.340292 0.224649 0.129 Uiso 0.125 1 d R U P D -1
C42 C 0.511(3) 0.2874(8) 0.287(2) 0.109(8) Uani 0.125 1 d D U P D -1
H42A H 0.454611 0.270732 0.256291 0.130 Uiso 0.125 1 d R U P D -1
H42B H 0.566511 0.276912 0.331611 0.130 Uiso 0.125 1 d R U P D -1
C39 C 0.463(2) 0.3587(7) 0.228(2) 0.102(7) Uani 0.125 1 d D U P C -2
H39A H 0.485857 0.384418 0.247419 0.122 Uiso 0.125 1 d R U P C -2
H39B H 0.415767 0.355128 0.176569 0.122 Uiso 0.125 1 d R U P C -2
C43 C 0.491(3) 0.3166(10) 0.350(2) 0.113(8) Uani 0.125 1 d D U P E -3
H43A H 0.548024 0.311526 0.398161 0.136 Uiso 0.125 1 d R U P E -3
H43B H 0.422794 0.326686 0.350191 0.136 Uiso 0.125 1 d R U P E -3
C44 C 0.510(5) 0.3097(12) 0.276(2) 0.114(8) Uani 0.125 1 d D U P E -3
H44A H 0.452829 0.314709 0.228008 0.137 Uiso 0.125 1 d R U P E -3
H44B H 0.578049 0.299539 0.275968 0.137 Uiso 0.125 1 d R U P E -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8600 . ?
N1 C8 1.420(4) . ?
N1 C1 1.349(5) . ?
O1 C1 1.232(4) . ?
N2 N2 1.383(4) 2_756 ?
N2 C19 1.382(4) . ?
N2 C15 1.386(4) . ?
O2 C30 1.209(5) . ?
C18 C16 1.453(4) . ?
C18 C19 1.409(4) . ?
C18 C23 1.378(4) . ?
C16 C17 1.379(4) . ?
C16 C15 1.399(4) . ?
C6 C11 1.419(5) . ?
C6 C7 1.405(4) . ?
C6 C5 1.399(5) . ?
C17 H17 0.9300 . ?
C17 C12 1.380(4) . ?
C11 C12 1.499(4) . ?
C11 C10 1.366(5) . ?
C19 C20 1.389(5) . ?
C8 C7 1.397(5) . ?
C8 C9 1.336(5) . ?
N3 H3 0.8600 . ?
N3 C27 1.381(5) . ?
N3 C30 1.423(6) . ?
C28 C34 1.368(5) . ?
C28 C27 1.451(5) . ?
C28 C29 1.400(5) . ?
C15 C14 1.371(5) . ?
C7 C2 1.381(5) . ?
C1 C2 1.490(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.344(5) . ?
C25 C26 1.397(5) . ?
C34 C24 1.417(5) . ?
C34 C33 1.441(6) . ?
C27 C26 1.341(5) . ?
C24 C22 1.493(5) . ?
C26 H26 0.9300 . ?
C12 C13 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C2 C3 1.364(5) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.437(5) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.411(4) . ?
C30 C29 1.448(6) . ?
C29 C31 1.338(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.417(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.408(5) . ?
C32 H32 0.9300 . ?
C4 H4 0.9300 . ?
C36 H36A 0.8599 . ?
C36 H36B 0.8602 . ?
C36 C35 1.347(5) . ?
C35 H35A 0.8599 . ?
C35 H35B 0.8601 . ?
C38 H38A 0.8599 . ?
C38 H38B 0.8602 . ?
C38 C37 1.347(5) . ?
C37 H37A 0.8601 . ?
C37 H37B 0.8599 . ?
C40 H40A 0.8604 . ?
C40 H40B 0.8599 . ?
C40 C39 1.350(5) . ?
C41 H41A 0.8597 . ?
C41 H41B 0.8601 . ?
C41 C42 1.352(5) . ?
C42 H42A 0.8595 . ?
C42 H42B 0.8600 . ?
C39 H39A 0.8593 . ?
C39 H39B 0.8602 . ?
C43 H43A 0.8600 . ?
C43 H43B 0.8598 . ?
C43 C44 1.349(5) . ?
C44 H44A 0.8599 . ?
C44 H44B 0.8600 . ?

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
C8 N1 H1 124.2 . . ?
C1 N1 H1 124.2 . . ?
C1 N1 C8 111.7(3) . . ?
N2 N2 C15 123.6(3) 2_756 . ?
C19 N2 N2 125.3(2) . 2_756 ?
C19 N2 C15 110.6(2) . . ?
C19 C18 C16 106.7(3) . . ?
C23 C18 C16 133.3(3) . . ?
C23 C18 C19 119.9(3) . . ?
C17 C16 C18 133.4(3) . . ?
C17 C16 C15 119.3(3) . . ?
C15 C16 C18 107.3(2) . . ?
C7 C6 C11 115.8(3) . . ?
C5 C6 C11 130.3(3) . . ?
C5 C6 C7 113.9(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C12 120.3(3) . . ?
C12 C17 H17 119.8 . . ?
C6 C11 C12 118.4(3) . . ?
C10 C11 C6 119.1(3) . . ?
C10 C11 C12 122.4(3) . . ?
N2 C19 C18 107.6(3) . . ?
N2 C19 C20 131.2(3) . . ?
C20 C19 C18 121.1(3) . . ?
C7 C8 N1 105.3(3) . . ?
C9 C8 N1 134.4(3) . . ?
C9 C8 C7 120.3(3) . . ?
C27 N3 H3 124.6 . . ?
C27 N3 C30 110.8(3) . . ?
C30 N3 H3 124.6 . . ?
C34 C28 C27 123.4(3) . . ?
C34 C28 C29 128.0(4) . . ?
C29 C28 C27 108.6(3) . . ?
N2 C15 C16 107.6(3) . . ?
C14 C15 N2 130.5(3) . . ?
C14 C15 C16 121.8(3) . . ?
C8 C7 C6 123.9(3) . . ?
C2 C7 C6 124.9(3) . . ?
C2 C7 C8 111.1(3) . . ?
N1 C1 C2 106.1(3) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 C2 128.4(4) . . ?
C24 C25 H25 116.7 . . ?
C24 C25 C26 126.6(4) . . ?
C26 C25 H25 116.7 . . ?
C28 C34 C24 117.9(3) . . ?
C28 C34 C33 112.7(4) . . ?
C24 C34 C33 129.3(3) . . ?
N3 C27 C28 106.6(3) . . ?
C26 C27 N3 136.1(4) . . ?
C26 C27 C28 117.3(3) . . ?
C25 C24 C34 116.7(3) . . ?
C25 C24 C22 121.3(4) . . ?
C34 C24 C22 122.0(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 H26 121.0 . . ?
C17 C12 C11 120.7(3) . . ?
C17 C12 C13 119.1(3) . . ?
C13 C12 C11 120.1(3) . . ?
C18 C23 H23 119.9 . . ?
C18 C23 C22 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C15 C14 H14 121.2 . . ?
C15 C14 C13 117.7(3) . . ?
C13 C14 H14 121.2 . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.4(3) . . ?
C21 C20 H20 121.3 . . ?
C7 C2 C1 105.7(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 134.7(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C11 C10 H10 118.1 . . ?
C11 C10 C9 123.7(3) . . ?
C9 C10 H10 118.1 . . ?
C8 C9 C10 117.1(3) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C20 C21 H21 118.5 . . ?
C20 C21 C22 122.9(3) . . ?
C22 C21 H21 118.5 . . ?
O2 C30 N3 122.4(4) . . ?
O2 C30 C29 131.6(5) . . ?
N3 C30 C29 106.0(4) . . ?
C23 C22 C24 120.4(3) . . ?
C23 C22 C21 118.5(3) . . ?
C21 C22 C24 121.1(3) . . ?
C28 C29 C30 107.9(4) . . ?
C31 C29 C28 117.0(4) . . ?
C31 C29 C30 135.0(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C29 C31 H31 119.9 . . ?
C29 C31 C32 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C2 C3 H3A 121.1 . . ?
C2 C3 C4 117.7(4) . . ?
C4 C3 H3A 121.1 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
H36A C36 H36B 120.0 . . ?
C35 C36 H36A 121.1 . . ?
C35 C36 H36B 118.9 . . ?
C36 C35 H35A 121.1 . . ?
C36 C35 H35B 118.9 . . ?
H35A C35 H35B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
C37 C38 H38A 120.7 . . ?
C37 C38 H38B 119.3 . . ?
C38 C37 H37A 120.7 . . ?
C38 C37 H37B 119.4 . . ?
H37A C37 H37B 120.0 . . ?
H40A C40 H40B 120.0 . . ?
C39 C40 H40A 115.8 . . ?
C39 C40 H40B 123.9 . . ?
H41A C41 H41B 120.0 . . ?
C42 C41 H41A 122.4 . . ?
C42 C41 H41B 117.6 . . ?
C41 C42 H42A 122.4 . . ?
C41 C42 H42B 117.6 . . ?
H42A C42 H42B 120.0 . . ?
C40 C39 H39A 115.7 . . ?
C40 C39 H39B 123.9 . . ?
H39A C39 H39B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C44 C43 H43A 120.6 . . ?
C44 C43 H43B 119.4 . . ?
C43 C44 H44A 120.6 . . ?
C43 C44 H44B 119.4 . . ?
H44A C44 H44B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C8 C7 C6 179.5(3) . . . . ?
N1 C8 C7 C2 -0.1(4) . . . . ?
N1 C8 C9 C10 -178.4(3) . . . . ?
N1 C1 C2 C7 -2.4(4) . . . . ?
N1 C1 C2 C3 178.6(5) . . . . ?
O1 C1 C2 C7 176.6(4) . . . . ?
O1 C1 C2 C3 -2.4(7) . . . . ?
N2 N2 C19 C18 174.2(3) 2_756 . . . ?
N2 N2 C19 C20 -8.7(6) 2_756 . . . ?
N2 N2 C15 C16 -172.5(3) 2_756 . . . ?
N2 N2 C15 C14 5.1(6) 2_756 . . . ?
N2 C19 C20 C21 -175.5(4) . . . . ?
N2 C15 C14 C13 -177.5(4) . . . . ?
O2 C30 C29 C28 -179.7(5) . . . . ?
O2 C30 C29 C31 -1.4(10) . . . . ?
C18 C16 C17 C12 178.6(4) . . . . ?
C18 C16 C15 N2 -1.7(4) . . . . ?
C18 C16 C15 C14 -179.5(4) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C18 C23 C22 C24 -177.2(4) . . . . ?
C18 C23 C22 C21 1.2(6) . . . . ?
C16 C18 C19 N2 -3.2(4) . . . . ?
C16 C18 C19 C20 179.4(4) . . . . ?
C16 C18 C23 C22 179.0(4) . . . . ?
C16 C17 C12 C11 -175.3(3) . . . . ?
C16 C17 C12 C13 1.7(6) . . . . ?
C16 C15 C14 C13 -0.2(6) . . . . ?
C6 C11 C12 C17 55.3(5) . . . . ?
C6 C11 C12 C13 -121.7(4) . . . . ?
C6 C11 C10 C9 -2.1(5) . . . . ?
C6 C7 C2 C1 -178.1(3) . . . . ?
C6 C7 C2 C3 1.1(5) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C17 C16 C15 N2 177.9(3) . . . . ?
C17 C16 C15 C14 0.1(6) . . . . ?
C17 C12 C13 C14 -1.9(7) . . . . ?
C11 C6 C7 C8 -1.9(4) . . . . ?
C11 C6 C7 C2 177.6(3) . . . . ?
C11 C6 C5 C4 -178.3(4) . . . . ?
C11 C12 C13 C14 175.1(4) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C19 N2 C15 C16 -0.3(4) . . . . ?
C19 N2 C15 C14 177.3(4) . . . . ?
C19 C18 C16 C17 -176.5(4) . . . . ?
C19 C18 C16 C15 3.0(4) . . . . ?
C19 C18 C23 C22 0.3(6) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C8 N1 C1 O1 -176.6(3) . . . . ?
C8 N1 C1 C2 2.4(4) . . . . ?
C8 C7 C2 C1 1.5(4) . . . . ?
C8 C7 C2 C3 -179.3(4) . . . . ?
N3 C27 C26 C25 -178.3(4) . . . . ?
N3 C30 C29 C28 1.2(5) . . . . ?
N3 C30 C29 C31 179.5(5) . . . . ?
C28 C34 C24 C25 2.4(5) . . . . ?
C28 C34 C24 C22 -178.7(3) . . . . ?
C28 C34 C33 C32 0.0(6) . . . . ?
C28 C27 C26 C25 0.6(5) . . . . ?
C28 C29 C31 C32 -0.6(7) . . . . ?
C15 N2 C19 C18 2.2(4) . . . . ?
C15 N2 C19 C20 179.3(4) . . . . ?
C15 C16 C17 C12 -0.8(6) . . . . ?
C15 C14 C13 C12 1.1(7) . . . . ?
C7 C6 C11 C12 -176.8(3) . . . . ?
C7 C6 C11 C10 2.9(4) . . . . ?
C7 C6 C5 C4 1.7(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C1 N1 C8 C7 -1.6(4) . . . . ?
C1 N1 C8 C9 177.9(4) . . . . ?
C1 C2 C3 C4 179.8(4) . . . . ?
C25 C24 C22 C23 55.0(5) . . . . ?
C25 C24 C22 C21 -123.3(4) . . . . ?
C34 C28 C27 N3 178.9(3) . . . . ?
C34 C28 C27 C26 -0.3(5) . . . . ?
C34 C28 C29 C30 180.0(4) . . . . ?
C34 C28 C29 C31 1.3(6) . . . . ?
C34 C24 C22 C23 -123.9(4) . . . . ?
C34 C24 C22 C21 57.8(5) . . . . ?
C34 C33 C32 C31 0.6(7) . . . . ?
C27 N3 C30 O2 178.9(4) . . . . ?
C27 N3 C30 C29 -1.9(5) . . . . ?
C27 C28 C34 C24 -1.2(5) . . . . ?
C27 C28 C34 C33 179.1(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C28 C29 C31 -178.8(4) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C24 C34 C33 C32 -179.6(4) . . . . ?
C26 C25 C24 C34 -2.3(5) . . . . ?
C26 C25 C24 C22 178.8(3) . . . . ?
C12 C11 C10 C9 177.6(3) . . . . ?
C23 C18 C16 C17 4.6(8) . . . . ?
C23 C18 C16 C15 -175.9(4) . . . . ?
C23 C18 C19 N2 175.9(3) . . . . ?
C23 C18 C19 C20 -1.6(6) . . . . ?
C5 C6 C11 C12 3.1(5) . . . . ?
C5 C6 C11 C10 -177.2(4) . . . . ?
C5 C6 C7 C8 178.2(3) . . . . ?
C5 C6 C7 C2 -2.3(5) . . . . ?
C20 C21 C22 C24 176.8(4) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C10 C11 C12 C17 -124.4(4) . . . . ?
C10 C11 C12 C13 58.6(5) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C9 C8 C7 C2 -179.6(3) . . . . ?
C30 N3 C27 C28 1.8(4) . . . . ?
C30 N3 C27 C26 -179.2(4) . . . . ?
C30 C29 C31 C32 -178.8(5) . . . . ?
C29 C28 C34 C24 178.7(3) . . . . ?
C29 C28 C34 C33 -1.0(5) . . . . ?
C29 C28 C27 N3 -1.0(4) . . . . ?
C29 C28 C27 C26 179.8(3) . . . . ?
C29 C31 C32 C33 -0.2(8) . . . . ?
C33 C34 C24 C25 -178.0(4) . . . . ?
C33 C34 C24 C22 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_exptl_crystal_recrystallization_method 
'C2H4 gas diffuse into NCU-HOF1a crystal'
_chemical_compound_source        3,3',6,6'-tetrabromo-9,9'-bicarbazole
_exptl_crystal_preparation       Luminescent
