# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_hof-fju-167_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2q09hk
_database_code_depnum_ccdc_archive 'CCDC 2502738'
loop_
_audit_author_name
_audit_author_address
ChenYiXin
;Fujian normalized university
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        25
_chemical_formula_moiety         '0.286(C36 H21 N7)'
_chemical_formula_sum            'C11 H10 N O'
_chemical_formula_weight         172.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6631(6)
_cell_length_b                   15.2276(10)
_cell_length_c                   16.2344(12)
_cell_angle_alpha                113.093(7)
_cell_angle_beta                 90.821(6)
_cell_angle_gamma                100.965(6)
_cell_volume                     1702.5(2)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    290.35(10)
_cell_measurement_theta_max      71.3600
_cell_measurement_theta_min      2.9390
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             637
_exptl_crystal_preparation       5516
_exptl_crystal_recrystallization_method 6251
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.786
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      290.15
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  10.00   1.00    1.00    --  -40.32  98.00-124.00   89
  2  ω     33.00  60.00   1.00    1.00    --   40.32 -98.00 128.00   27
  3  ω     66.00 104.00   1.00    1.48    --  103.24 -98.00 128.00   38
  4  ω    103.00 175.00   1.00    1.48    --  103.24  98.00-124.00   72
  5  ω   -116.00 -25.00   1.00    1.00    --  -40.32 -77.00  30.00   91
  6  ω    -56.00  34.00   1.00    1.00    --  -40.32  38.00 150.00   90
  7  ω     82.00 112.00   1.00    1.00    --   40.32  57.00   0.00   30
  8  ω     28.00  73.00   1.00    1.00    --   40.32  57.00   0.00   45
  9  ω     36.00 130.00   1.00    1.48    --  103.24 -61.00 -30.00   94
 10  ω     35.00  62.00   1.00    1.48    --  103.24-125.00  90.00   27
 11  ω    105.00 169.00   1.00    1.48    --  103.24 125.00  90.00   64
 12  ω     35.00  89.00   1.00    1.48    --  103.24 -94.00-150.00   54
 13  ω     72.00 116.00   1.00    1.48    --  103.24-125.00 -60.00   44
 14  ω     77.00 175.00   1.00    1.48    --  103.24  45.00 -60.00   98
 15  ω     68.00 108.00   1.00    1.48    --  103.24 -45.00  60.00   40
 16  ω     85.00 116.00   1.00    1.48    --  103.24-125.00  90.00   31
 17  ω     52.00  77.00   1.00    1.48    --  103.24 -94.00 -60.00   25
 18  ω     84.00 109.00   1.00    1.48    --  103.24 -94.00 -60.00   25
 19  ω     77.00 175.00   1.00    1.48    --  103.24  45.00-150.00   98
 20  ω     32.00  58.00   1.00    1.48    --  103.24-125.00 -60.00   26
 21  ω     41.00 100.00   1.00    1.48    --  103.24 -45.00-180.00   59
 22  ω    111.00 156.00   1.00    1.48    --  103.24  77.00 150.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             6559
_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       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      0.967
_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)+(0.1075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2015
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C011(H011)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.7499(3) 0.49802(12) 0.20447(12) 0.0681(5) Uani 1 1 d . . . . .
N002 N 0.7497(3) 0.41201(17) 0.65165(16) 0.0833(6) Uani 1 1 d . . . . .
C003 C 0.7501(3) 0.50287(14) 0.46711(14) 0.0580(5) Uani 1 1 d . . . . .
C004 C 0.6550(3) 0.22618(15) -0.01942(15) 0.0635(5) Uani 1 1 d . . . . .
C005 C 0.7525(3) 0.50023(15) 0.29276(14) 0.0601(5) Uani 1 1 d . . . . .
C006 C 0.7485(3) 0.50282(15) 0.55805(15) 0.0618(5) Uani 1 1 d . . . . .
C007 C 0.6277(3) 0.12928(15) -0.09614(15) 0.0630(5) Uani 1 1 d . . . . .
C008 C 0.8072(3) 0.43035(15) 0.39662(15) 0.0639(5) Uani 1 1 d . . . . .
H008 H 0.8450 0.3810 0.4075 0.077 Uiso 1 1 calc R U . . .
C009 C 0.8454(3) 0.76386(15) 0.17081(15) 0.0641(6) Uani 1 1 d . . . . .
C00A C 0.7151(3) 0.40699(15) 0.12828(14) 0.0626(5) Uani 1 1 d . . . . .
C00B C 0.8099(3) 0.42876(16) 0.31141(15) 0.0636(5) Uani 1 1 d . . . . .
H00B H 0.8505 0.3794 0.2661 0.076 Uiso 1 1 calc R U . . .
C00C C 0.5715(3) 0.23672(15) 0.05865(15) 0.0663(6) Uani 1 1 d . . . . .
H00C H 0.4963 0.1828 0.0620 0.080 Uiso 1 1 calc R U . . .
C00D C 0.8733(3) 0.85838(16) 0.16116(17) 0.0685(6) Uani 1 1 d . . . . .
C00E C 0.6962(3) 0.57466(15) 0.44775(15) 0.0646(6) Uani 1 1 d . . . . .
H00E H 0.6592 0.6252 0.4935 0.078 Uiso 1 1 calc R U . . .
C00F C 0.9451(3) 0.75203(16) 0.23647(16) 0.0695(6) Uani 1 1 d . . . . .
H00F H 1.0330 0.8041 0.2745 0.083 Uiso 1 1 calc R U . . .
C00G C 0.6957(3) 0.57350(15) 0.36206(15) 0.0647(6) Uani 1 1 d . . . . .
H00G H 0.6569 0.6225 0.3510 0.078 Uiso 1 1 calc R U . . .
C00H C 0.7659(3) 0.30830(15) -0.02209(15) 0.0699(6) Uani 1 1 d . . . . .
H00H H 0.8203 0.3032 -0.0741 0.084 Uiso 1 1 calc R U . . .
C00I C 0.5988(3) 0.32574(16) 0.13071(15) 0.0677(6) Uani 1 1 d . . . . .
H00I H 0.5392 0.3318 0.1815 0.081 Uiso 1 1 calc R U . . .
C00J C 0.7493(3) 0.58679(17) 0.63426(16) 0.0705(6) Uani 1 1 d . . . . .
H00J H 0.7484 0.6455 0.6293 0.085 Uiso 1 1 calc R U . . .
C00K C 0.7161(3) 0.68376(16) 0.11476(16) 0.0712(6) Uani 1 1 d . . . . .
H00K H 0.6495 0.6889 0.0691 0.085 Uiso 1 1 calc R U . . .
C00L C 0.7832(3) 0.58678(15) 0.19204(15) 0.0627(5) Uani 1 1 d . . . . .
C00M C 0.9164(3) 0.66461(16) 0.24652(16) 0.0686(6) Uani 1 1 d . . . . .
H00M H 0.9867 0.6580 0.2900 0.082 Uiso 1 1 calc R U . . .
C00N C 0.7971(3) 0.39679(16) 0.05024(16) 0.0714(6) Uani 1 1 d . . . . .
H00N H 0.8738 0.4504 0.0470 0.086 Uiso 1 1 calc R U . . .
C00O C 0.6851(3) 0.59697(16) 0.12578(16) 0.0713(6) Uani 1 1 d . . . . .
H00O H 0.5970 0.5447 0.0881 0.086 Uiso 1 1 calc R U . . .
N00P N 0.5939(3) -0.04450(15) -0.14669(19) 0.0958(7) Uani 1 1 d . . . . .
C00Q C 0.7536(3) 0.4948(2) 0.72314(17) 0.0773(7) Uani 1 1 d . . . . .
C00R C 0.7516(3) 0.5823(2) 0.71835(17) 0.0796(7) Uani 1 1 d . . . . .
H00R H 0.7516 0.6378 0.7703 0.095 Uiso 1 1 calc R U . . .
N00S N 0.9450(4) 1.03335(16) 0.2319(2) 0.1062(8) Uani 1 1 d . . . . .
C00T C 0.6135(4) 0.11869(17) -0.18391(17) 0.0827(7) Uani 1 1 d . . . . .
H00T H 0.6211 0.1734 -0.1971 0.099 Uiso 1 1 calc R U . . .
C00U C 0.7461(3) 0.41831(18) 0.57159(17) 0.0734(6) Uani 1 1 d . . . . .
H00U H 0.7416 0.3610 0.5208 0.088 Uiso 1 1 calc R U . . .
C00V C 0.8549(4) 0.86433(18) 0.07926(19) 0.0810(7) Uani 1 1 d . . . . .
H00V H 0.8252 0.8075 0.0270 0.097 Uiso 1 1 calc R U . . .
C00W C 0.6182(4) 0.04523(17) -0.08196(19) 0.0824(7) Uani 1 1 d . . . . .
H00W H 0.6297 0.0515 -0.0227 0.099 Uiso 1 1 calc R U . . .
C00X C 0.8800(4) 0.95299(18) 0.07413(19) 0.0835(7) Uani 1 1 d . . . . .
H00X H 0.8666 0.9570 0.0188 0.100 Uiso 1 1 calc R U . . .
C00Y C 0.5880(4) 0.02738(18) -0.25242(19) 0.0905(8) Uani 1 1 d . . . . .
H00Y H 0.5771 0.0193 -0.3122 0.109 Uiso 1 1 calc R U . . .
C00Z C 0.5792(4) -0.05039(18) -0.2311(2) 0.0859(8) Uani 1 1 d . . . . .
C010 C 0.9240(4) 1.03397(19) 0.1496(2) 0.0845(7) Uani 1 1 d . . . . .
C011 C 0.9176(4) 0.94587(19) 0.2363(2) 0.0934(8) Uani 1 1 d . . . . .
H011 H 0.9289 0.9437 0.2926 0.112 Uiso 1 1 calc R U . . .
N012 N 0.7623(4) 0.4846(3) 0.8787(2) 0.1329(12) Uani 1 1 d . . . . .
N013 N 0.9816(5) 1.20354(19) 0.1417(2) 0.1483(14) Uani 1 1 d . . . . .
C014 C 0.7585(4) 0.4882(3) 0.8097(2) 0.0992(9) Uani 1 1 d . . . . .
C015 C 0.9544(5) 1.1300(2) 0.1456(2) 0.1088(11) Uani 1 1 d . . . . .
C016 C 0.5564(5) -0.1480(2) -0.3017(3) 0.1194(12) Uani 1 1 d . . . . .
N017 N 0.5391(5) -0.2223(2) -0.3599(3) 0.1634(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C005 1.420(3) . ?
N001 C00A 1.424(3) . ?
N001 C00L 1.420(3) . ?
N002 C00Q 1.332(3) . ?
N002 C00U 1.341(3) . ?
C003 C006 1.477(3) . ?
C003 C008 1.388(3) . ?
C003 C00E 1.379(3) . ?
C004 C007 1.485(3) . ?
C004 C00C 1.394(3) . ?
C004 C00H 1.388(3) . ?
C005 C00B 1.381(3) . ?
C005 C00G 1.383(3) . ?
C006 C00J 1.386(3) . ?
C006 C00U 1.385(3) . ?
C007 C00T 1.370(3) . ?
C007 C00W 1.376(3) . ?
C008 H008 0.9300 . ?
C008 C00B 1.375(3) . ?
C009 C00D 1.484(3) . ?
C009 C00F 1.390(3) . ?
C009 C00K 1.393(3) . ?
C00A C00I 1.395(3) . ?
C00A C00N 1.389(3) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00I 1.375(3) . ?
C00D C00V 1.375(3) . ?
C00D C011 1.386(3) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.384(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.381(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00N 1.371(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00R 1.393(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.379(3) . ?
C00L C00M 1.386(3) . ?
C00L C00O 1.378(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
N00P C00W 1.333(3) . ?
N00P C00Z 1.339(4) . ?
C00Q C00R 1.367(4) . ?
C00Q C014 1.447(4) . ?
C00R H00R 0.9300 . ?
N00S C010 1.347(4) . ?
N00S C011 1.339(3) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.373(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.362(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.335(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.349(4) . ?
C00Z C016 1.454(4) . ?
C010 C015 1.463(4) . ?
C011 H011 0.9300 . ?
N012 C014 1.143(4) . ?
N013 C015 1.127(4) . ?
C016 N017 1.137(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
C005 N001 C00A 120.17(17) . . ?
C00L N001 C005 119.98(17) . . ?
C00L N001 C00A 119.85(18) . . ?
C00Q N002 C00U 116.0(2) . . ?
C008 C003 C006 121.3(2) . . ?
C00E C003 C006 122.1(2) . . ?
C00E C003 C008 116.6(2) . . ?
C00C C004 C007 120.47(19) . . ?
C00H C004 C007 121.6(2) . . ?
C00H C004 C00C 117.9(2) . . ?
C00B C005 N001 120.9(2) . . ?
C00B C005 C00G 118.3(2) . . ?
C00G C005 N001 120.8(2) . . ?
C00J C006 C003 122.1(2) . . ?
C00U C006 C003 121.5(2) . . ?
C00U C006 C00J 116.4(2) . . ?
C00T C007 C004 122.4(2) . . ?
C00T C007 C00W 116.6(2) . . ?
C00W C007 C004 121.0(2) . . ?
C003 C008 H008 118.8 . . ?
C00B C008 C003 122.5(2) . . ?
C00B C008 H008 118.8 . . ?
C00F C009 C00D 121.6(2) . . ?
C00F C009 C00K 117.5(2) . . ?
C00K C009 C00D 121.0(2) . . ?
C00I C00A N001 120.6(2) . . ?
C00N C00A N001 120.85(19) . . ?
C00N C00A C00I 118.5(2) . . ?
C005 C00B H00B 119.9 . . ?
C008 C00B C005 120.2(2) . . ?
C008 C00B H00B 119.9 . . ?
C004 C00C H00C 119.6 . . ?
C00I C00C C004 120.9(2) . . ?
C00I C00C H00C 119.6 . . ?
C00V C00D C009 122.7(2) . . ?
C00V C00D C011 116.8(2) . . ?
C011 C00D C009 120.4(2) . . ?
C003 C00E H00E 119.1 . . ?
C003 C00E C00G 121.8(2) . . ?
C00G C00E H00E 119.1 . . ?
C009 C00F H00F 119.3 . . ?
C00M C00F C009 121.4(2) . . ?
C00M C00F H00F 119.3 . . ?
C005 C00G C00E 120.6(2) . . ?
C005 C00G H00G 119.7 . . ?
C00E C00G H00G 119.7 . . ?
C004 C00H H00H 119.2 . . ?
C00N C00H C004 121.5(2) . . ?
C00N C00H H00H 119.2 . . ?
C00A C00I H00I 119.7 . . ?
C00C C00I C00A 120.6(2) . . ?
C00C C00I H00I 119.7 . . ?
C006 C00J H00J 120.3 . . ?
C006 C00J C00R 119.3(2) . . ?
C00R C00J H00J 120.3 . . ?
C009 C00K H00K 119.4 . . ?
C00O C00K C009 121.1(2) . . ?
C00O C00K H00K 119.4 . . ?
C00M C00L N001 120.2(2) . . ?
C00O C00L N001 120.9(2) . . ?
C00O C00L C00M 118.9(2) . . ?
C00F C00M C00L 120.2(2) . . ?
C00F C00M H00M 119.9 . . ?
C00L C00M H00M 119.9 . . ?
C00A C00N H00N 119.8 . . ?
C00H C00N C00A 120.5(2) . . ?
C00H C00N H00N 119.8 . . ?
C00K C00O H00O 119.6 . . ?
C00L C00O C00K 120.7(2) . . ?
C00L C00O H00O 119.6 . . ?
C00W N00P C00Z 115.7(2) . . ?
N002 C00Q C00R 124.0(2) . . ?
N002 C00Q C014 116.0(3) . . ?
C00R C00Q C014 120.0(3) . . ?
C00J C00R H00R 120.6 . . ?
C00Q C00R C00J 118.8(2) . . ?
C00Q C00R H00R 120.6 . . ?
C011 N00S C010 117.0(3) . . ?
C007 C00T H00T 120.0 . . ?
C007 C00T C00Y 120.1(2) . . ?
C00Y C00T H00T 120.0 . . ?
N002 C00U C006 125.6(2) . . ?
N002 C00U H00U 117.2 . . ?
C006 C00U H00U 117.2 . . ?
C00D C00V H00V 119.8 . . ?
C00X C00V C00D 120.5(3) . . ?
C00X C00V H00V 119.8 . . ?
C007 C00W H00W 117.5 . . ?
N00P C00W C007 125.0(3) . . ?
N00P C00W H00W 117.5 . . ?
C00V C00X H00X 120.4 . . ?
C010 C00X C00V 119.1(3) . . ?
C010 C00X H00X 120.4 . . ?
C00T C00Y H00Y 120.7 . . ?
C00Z C00Y C00T 118.5(3) . . ?
C00Z C00Y H00Y 120.7 . . ?
N00P C00Z C00Y 124.1(2) . . ?
N00P C00Z C016 115.7(3) . . ?
C00Y C00Z C016 120.2(3) . . ?
N00S C010 C015 116.5(3) . . ?
C00X C010 N00S 123.5(2) . . ?
C00X C010 C015 120.0(3) . . ?
C00D C011 H011 118.4 . . ?
N00S C011 C00D 123.2(3) . . ?
N00S C011 H011 118.4 . . ?
N012 C014 C00Q 178.9(4) . . ?
N013 C015 C010 178.4(4) . . ?
N017 C016 C00Z 176.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C005 C00B C008 -178.3(2) . . . . ?
N001 C005 C00G C00E 179.14(19) . . . . ?
N001 C00A C00I C00C -177.0(2) . . . . ?
N001 C00A C00N C00H 178.5(2) . . . . ?
N001 C00L C00M C00F -177.9(2) . . . . ?
N001 C00L C00O C00K 179.1(2) . . . . ?
N002 C00Q C00R C00J -1.5(4) . . . . ?
C003 C006 C00J C00R -178.7(2) . . . . ?
C003 C006 C00U N002 178.0(2) . . . . ?
C003 C008 C00B C005 -0.8(3) . . . . ?
C003 C00E C00G C005 -1.0(3) . . . . ?
C004 C007 C00T C00Y -179.9(2) . . . . ?
C004 C007 C00W N00P 179.9(2) . . . . ?
C004 C00C C00I C00A -2.0(4) . . . . ?
C004 C00H C00N C00A -1.2(4) . . . . ?
C005 N001 C00A C00I 33.6(3) . . . . ?
C005 N001 C00A C00N -145.9(2) . . . . ?
C005 N001 C00L C00M 41.1(3) . . . . ?
C005 N001 C00L C00O -139.3(2) . . . . ?
C006 C003 C008 C00B 180.0(2) . . . . ?
C006 C003 C00E C00G -179.1(2) . . . . ?
C006 C00J C00R C00Q 0.3(4) . . . . ?
C007 C004 C00C C00I 178.7(2) . . . . ?
C007 C004 C00H C00N -177.1(2) . . . . ?
C007 C00T C00Y C00Z -0.6(4) . . . . ?
C008 C003 C006 C00J 158.6(2) . . . . ?
C008 C003 C006 C00U -21.5(3) . . . . ?
C008 C003 C00E C00G 1.2(3) . . . . ?
C009 C00D C00V C00X 179.3(2) . . . . ?
C009 C00D C011 N00S 179.8(3) . . . . ?
C009 C00F C00M C00L -1.5(4) . . . . ?
C009 C00K C00O C00L -0.8(4) . . . . ?
C00A N001 C005 C00B 32.5(3) . . . . ?
C00A N001 C005 C00G -146.8(2) . . . . ?
C00A N001 C00L C00M -138.6(2) . . . . ?
C00A N001 C00L C00O 41.1(3) . . . . ?
C00B C005 C00G C00E -0.2(3) . . . . ?
C00C C004 C007 C00T 142.4(3) . . . . ?
C00C C004 C007 C00W -38.7(3) . . . . ?
C00C C004 C00H C00N 1.7(4) . . . . ?
C00D C009 C00F C00M 178.6(2) . . . . ?
C00D C009 C00K C00O -177.5(2) . . . . ?
C00D C00V C00X C010 0.5(4) . . . . ?
C00E C003 C006 C00J -21.1(3) . . . . ?
C00E C003 C006 C00U 158.9(2) . . . . ?
C00E C003 C008 C00B -0.3(3) . . . . ?
C00F C009 C00D C00V 145.9(3) . . . . ?
C00F C009 C00D C011 -34.9(4) . . . . ?
C00F C009 C00K C00O 1.7(4) . . . . ?
C00G C005 C00B C008 1.1(3) . . . . ?
C00H C004 C007 C00T -38.8(4) . . . . ?
C00H C004 C007 C00W 140.1(3) . . . . ?
C00H C004 C00C C00I -0.1(4) . . . . ?
C00I C00A C00N C00H -0.9(4) . . . . ?
C00J C006 C00U N002 -2.1(4) . . . . ?
C00K C009 C00D C00V -35.0(4) . . . . ?
C00K C009 C00D C011 144.2(3) . . . . ?
C00K C009 C00F C00M -0.5(4) . . . . ?
C00L N001 C005 C00B -147.1(2) . . . . ?
C00L N001 C005 C00G 33.6(3) . . . . ?
C00L N001 C00A C00I -146.8(2) . . . . ?
C00L N001 C00A C00N 33.7(3) . . . . ?
C00M C00L C00O C00K -1.3(4) . . . . ?
C00N C00A C00I C00C 2.5(4) . . . . ?
C00O C00L C00M C00F 2.4(4) . . . . ?
C00Q N002 C00U C006 0.9(4) . . . . ?
C00T C007 C00W N00P -1.1(4) . . . . ?
C00T C00Y C00Z N00P 0.0(5) . . . . ?
C00T C00Y C00Z C016 -178.6(3) . . . . ?
C00U N002 C00Q C00R 1.0(4) . . . . ?
C00U N002 C00Q C014 -179.7(2) . . . . ?
C00U C006 C00J C00R 1.4(3) . . . . ?
C00V C00D C011 N00S -1.0(4) . . . . ?
C00V C00X C010 N00S -0.2(5) . . . . ?
C00V C00X C010 C015 179.0(3) . . . . ?
C00W C007 C00T C00Y 1.1(4) . . . . ?
C00W N00P C00Z C00Y 0.1(4) . . . . ?
C00W N00P C00Z C016 178.8(3) . . . . ?
C00Z N00P C00W C007 0.5(4) . . . . ?
C010 N00S C011 C00D 1.3(5) . . . . ?
C011 C00D C00V C00X 0.0(4) . . . . ?
C011 N00S C010 C00X -0.7(5) . . . . ?
C011 N00S C010 C015 -179.9(3) . . . . ?
C014 C00Q C00R C00J 179.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method 251
_olex2_submission_original_sample_id HOF-FJU-167
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_hof-fju-169_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2q09nq
_database_code_depnum_ccdc_archive 'CCDC 2502743'
loop_
_audit_author_name
_audit_author_address
ChenYiXin
;Fujian normalized university
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        TPNBD
_chemical_formula_moiety         'C36 H21 N7'
_chemical_formula_sum            'C36 H21 N7'
_chemical_formula_weight         551.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1151(3)
_cell_length_b                   11.3484(3)
_cell_length_c                   14.2158(4)
_cell_angle_alpha                111.469(3)
_cell_angle_beta                 93.950(2)
_cell_angle_gamma                99.324(2)
_cell_volume                     1483.88(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      62.8150
_cell_measurement_theta_min      3.3960
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13403
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         63.536
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  -9.00   0.50    0.33    --  -81.33  57.00 120.00   92
  2  ω    -56.00 -19.00   0.50    0.33    --  -81.33  57.00  90.00   74
  3  ω    -57.00 -32.00   0.50    0.33    --  -81.33  57.00  60.00   50
  4  ω    -39.00 -14.00   0.50    0.33    --  -81.33  38.00  90.00   50
  5  ω    -61.00  -9.00   0.50    0.33    --  -81.33  57.00 -60.00  104
  6  ω    -39.00 -14.00   0.50    0.33    --  -81.33  38.00 -60.00   50
  7  ω    -58.00 -22.00   0.50    0.33    --  -81.33  57.00 -90.00   72
  8  ω    -52.00 -14.00   0.50    0.33    --  -81.33  57.00-120.00   76
  9  ω    -83.00 -57.00   0.50    0.33    --  -81.33 136.00 -99.00   52
 10  ω    -96.00 -26.00   0.50    0.33    --  -81.33 134.00  81.00  140
 11  ω   -151.00 -58.00   0.50    0.33    --  -81.33 -77.00  30.00  186
 12  ω    -63.00  15.00   0.50    0.11    --   -1.09 -57.00-120.00  156
 13  ω     73.00 152.00   0.50    0.33    --   79.14  57.00-150.00  158
 14  ω     88.00 113.00   0.50    0.33    --   79.14 136.00 -99.00   50
 15  ω     76.00 150.00   0.50    0.33    --   79.14 134.00  81.00  148
 16  ω      4.00  29.00   0.50    0.33    --   79.14 -19.00  60.00   50
 17  ω      8.00  46.00   0.50    0.33    --   79.14 -38.00  60.00   76
 18  ω      4.00  29.00   0.50    0.33    --   79.14 -19.00 -30.00   50
 19  ω     10.00  35.00   0.50    0.33    --   79.14 -99.00-120.00   50
 20  ω     92.00 117.00   0.50    0.33    --   79.14-136.00-163.00   50
 21  ω     11.00 106.00   0.50    0.33    --   79.14 -99.00-180.00  190
 22  ω     59.00 103.00   0.50    0.33    --   79.14 -99.00-120.00   88
 23  ω     82.00 114.00   0.50    0.33    --   79.14-134.00  15.00   64
 24  ω     15.00 100.00   0.50    0.33    --   79.14 -99.00  30.00  170
 25  ω    -16.00   9.00   0.50    0.11    --   -1.09 -99.00   0.00   50
 26  ω    -12.00  19.00   0.50    0.11    --   -1.09 -99.00 120.00   62
 27  ω    -13.00  12.00   0.50    0.11    --   -1.09 -99.00 150.00   50
 28  ω    -15.00  17.00   0.50    0.11    --   -1.09 -99.00 -30.00   64
 29  ω    -16.00  17.00   0.50    0.11    --   -1.09 -99.00-180.00   66
 30  ω   -114.00 -68.00   0.50    0.33    --  -81.33-136.00-163.00   92
 31  ω   -110.00 -78.00   0.50    0.33    --  -81.33-134.00  15.00   64
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3696
_reflns_number_total             4719
_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       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.223
_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)+(0.0657P)²+2.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          1
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.9986(3) 0.5700(3) 0.7711(2) 0.0342(7) Uani 1 1 d . . . . .
N002 N 1.3932(3) 0.1912(3) 1.0896(3) 0.0462(9) Uani 1 1 d . . . . .
N003 N 1.5268(4) 1.2644(3) 0.8197(3) 0.0517(9) Uani 1 1 d . . . . .
N004 N 0.3138(4) 0.1941(4) 0.3119(3) 0.0556(10) Uani 1 1 d . . . . .
C005 C 1.2528(4) 0.9119(3) 0.7838(3) 0.0329(8) Uani 1 1 d . . . . .
C006 C 0.8874(4) 0.5081(3) 0.6934(3) 0.0329(8) Uani 1 1 d . . . . .
C007 C 1.0475(4) 0.5070(4) 0.8323(3) 0.0338(8) Uani 1 1 d . . . . .
N008 N 1.1585(4) -0.0745(3) 1.0586(3) 0.0540(10) Uani 1 1 d . . . . .
C009 C 1.2209(4) 0.6909(3) 0.7711(3) 0.0348(8) Uani 1 1 d . . . . .
H009 H 1.2580 0.6170 0.7647 0.042 Uiso 1 1 calc R U . . .
C00A C 1.0832(4) 0.6844(3) 0.7729(3) 0.0324(8) Uani 1 1 d . . . . .
C00B C 1.2395(4) 0.3241(3) 1.0041(3) 0.0325(8) Uani 1 1 d . . . . .
C00C C 0.6683(4) 0.3782(3) 0.5362(3) 0.0346(8) Uani 1 1 d . . . . .
C00D C 1.1872(4) 0.5224(3) 0.9824(3) 0.0360(9) Uani 1 1 d . . . . .
H00D H 1.2448 0.5745 1.0444 0.043 Uiso 1 1 calc R U . . .
C00E C 1.1650(4) 0.3878(3) 0.9497(3) 0.0330(8) Uani 1 1 d . . . . .
C00F C 0.5499(4) 0.3123(3) 0.4564(3) 0.0354(9) Uani 1 1 d . . . . .
C00G C 1.0775(4) 0.3148(3) 0.8596(3) 0.0345(9) Uani 1 1 d . . . . .
H00G H 1.0559 0.2234 0.8383 0.041 Uiso 1 1 calc R U . . .
C00H C 0.6701(4) 0.3639(4) 0.6297(3) 0.0365(9) Uani 1 1 d . . . . .
H00H H 0.5972 0.3074 0.6396 0.044 Uiso 1 1 calc R U . . .
C00I C 1.1824(4) 0.2049(3) 1.0074(3) 0.0349(8) Uani 1 1 d . . . . .
H00I H 1.0904 0.1657 0.9803 0.042 Uiso 1 1 calc R U . . .
C00J C 1.0292(4) 0.7918(3) 0.7765(3) 0.0350(9) Uani 1 1 d . . . . .
H00J H 0.9347 0.7881 0.7763 0.042 Uiso 1 1 calc R U . . .
C00K C 1.3050(4) 0.8039(3) 0.7786(3) 0.0346(8) Uani 1 1 d . . . . .
H00K H 1.3997 0.8078 0.7802 0.041 Uiso 1 1 calc R U . . .
C00L C 1.1130(4) 0.9032(3) 0.7805(3) 0.0341(8) Uani 1 1 d . . . . .
H00L H 1.0751 0.9747 0.7811 0.041 Uiso 1 1 calc R U . . .
C00M C 0.7755(4) 0.4298(3) 0.7081(3) 0.0344(8) Uani 1 1 d . . . . .
H00M H 0.7720 0.4220 0.7722 0.041 Uiso 1 1 calc R U . . .
C00N C 0.8861(4) 0.5216(4) 0.6000(3) 0.0360(9) Uani 1 1 d . . . . .
H00N H 0.9614 0.5742 0.5887 0.043 Uiso 1 1 calc R U . . .
C00O C 1.3460(4) 1.0330(3) 0.7946(3) 0.0357(9) Uani 1 1 d . . . . .
C00P C 1.1269(4) 0.5807(3) 0.9264(3) 0.0345(8) Uani 1 1 d . . . . .
H00P H 1.1394 0.6722 0.9521 0.041 Uiso 1 1 calc R U . . .
C00Q C 1.0214(4) 0.3722(3) 0.8005(3) 0.0322(8) Uani 1 1 d . . . . .
H00Q H 0.9649 0.3200 0.7380 0.039 Uiso 1 1 calc R U . . .
C00R C 1.3073(4) 1.1212(3) 0.7556(3) 0.0368(9) Uani 1 1 d . . . . .
H00R H 1.2195 1.1047 0.7194 0.044 Uiso 1 1 calc R U . . .
C00S C 0.7778(4) 0.4601(4) 0.5235(3) 0.0367(9) Uani 1 1 d . . . . .
H00S H 0.7778 0.4739 0.4615 0.044 Uiso 1 1 calc R U . . .
C00T C 0.5012(4) 0.3713(4) 0.3951(3) 0.0376(9) Uani 1 1 d . . . . .
H00T H 0.5484 0.4533 0.4003 0.045 Uiso 1 1 calc R U . . .
C00U C 1.2626(4) 0.1455(3) 1.0508(3) 0.0357(9) Uani 1 1 d . . . . .
C00V C 1.3997(4) 1.2324(4) 0.7711(3) 0.0423(10) Uani 1 1 d . . . . .
N00W N 1.3342(4) 1.3982(4) 0.6990(4) 0.0680(12) Uani 1 1 d . . . . .
C00X C 1.2049(4) 0.0223(4) 1.0550(3) 0.0403(9) Uani 1 1 d . . . . .
C00Y C 1.4448(4) 0.3068(4) 1.0887(3) 0.0500(11) Uani 1 1 d . . . . .
H00Y H 1.5368 0.3439 1.1171 0.060 Uiso 1 1 calc R U . . .
C00Z C 1.4777(4) 1.0638(4) 0.8446(3) 0.0462(10) Uani 1 1 d . . . . .
H00Z H 1.5094 1.0071 0.8721 0.055 Uiso 1 1 calc R U . . .
C010 C 1.3731(4) 0.3759(4) 1.0491(3) 0.0435(10) Uani 1 1 d . . . . .
H010 H 1.4152 0.4588 1.0527 0.052 Uiso 1 1 calc R U . . .
C011 C 0.4784(4) 0.1898(4) 0.4409(3) 0.0470(10) Uani 1 1 d . . . . .
H011 H 0.5076 0.1437 0.4796 0.056 Uiso 1 1 calc R U . . .
C012 C 0.3844(4) 0.3111(4) 0.3267(3) 0.0468(10) Uani 1 1 d . . . . .
H012 H 0.3521 0.3556 0.2877 0.056 Uiso 1 1 calc R U . . .
C013 C 0.3644(5) 0.1358(4) 0.3685(4) 0.0537(12) Uani 1 1 d . . . . .
C014 C 1.3621(4) 1.3262(4) 0.7319(4) 0.0506(11) Uani 1 1 d . . . . .
C015 C 1.5624(5) 1.1777(4) 0.8540(4) 0.0564(12) Uani 1 1 d . . . . .
H015 H 1.6522 1.1953 0.8874 0.068 Uiso 1 1 calc R U . . .
C016 C 0.2915(7) 0.0077(5) 0.3506(5) 0.089(2) Uani 1 1 d . . . . .
N017 N 0.2328(9) -0.0923(6) 0.3360(6) 0.154(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C006 1.408(5) . ?
N001 C007 1.422(4) . ?
N001 C00A 1.425(4) . ?
N002 C00U 1.336(5) . ?
N002 C00Y 1.337(5) . ?
N003 C00V 1.343(5) . ?
N003 C015 1.334(5) . ?
N004 C012 1.336(6) . ?
N004 C013 1.338(6) . ?
C005 C00K 1.391(5) . ?
C005 C00L 1.397(5) . ?
C005 C00O 1.484(5) . ?
C006 C00M 1.398(5) . ?
C006 C00N 1.391(5) . ?
C007 C00P 1.396(5) . ?
C007 C00Q 1.401(5) . ?
N008 C00X 1.144(5) . ?
C009 H009 0.9500 . ?
C009 C00A 1.386(5) . ?
C009 C00K 1.384(5) . ?
C00A C00J 1.399(5) . ?
C00B C00E 1.481(5) . ?
C00B C00I 1.402(5) . ?
C00B C010 1.389(5) . ?
C00C C00F 1.478(5) . ?
C00C C00H 1.395(5) . ?
C00C C00S 1.393(5) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.398(5) . ?
C00D C00P 1.376(5) . ?
C00E C00G 1.393(5) . ?
C00F C00T 1.388(5) . ?
C00F C011 1.389(5) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.380(5) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.380(5) . ?
C00I H00I 0.9500 . ?
C00I C00U 1.380(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.384(5) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00S 1.380(5) . ?
C00O C00R 1.401(5) . ?
C00O C00Z 1.393(5) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00V 1.379(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C012 1.379(6) . ?
C00U C00X 1.449(5) . ?
C00V C014 1.458(6) . ?
N00W C014 1.140(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.381(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.386(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C013 1.382(6) . ?
C012 H012 0.9500 . ?
C013 C016 1.442(7) . ?
C015 H015 0.9500 . ?
C016 N017 1.129(7) . ?

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
C006 N001 C007 121.6(3) . . ?
C006 N001 C00A 118.9(3) . . ?
C007 N001 C00A 117.9(3) . . ?
C00U N002 C00Y 115.1(3) . . ?
C015 N003 C00V 114.8(4) . . ?
C012 N004 C013 115.3(4) . . ?
C00K C005 C00L 118.3(3) . . ?
C00K C005 C00O 119.7(3) . . ?
C00L C005 C00O 122.0(3) . . ?
C00M C006 N001 120.6(3) . . ?
C00N C006 N001 121.2(3) . . ?
C00N C006 C00M 118.2(3) . . ?
C00P C007 N001 119.5(3) . . ?
C00P C007 C00Q 118.2(3) . . ?
C00Q C007 N001 122.2(3) . . ?
C00A C009 H009 119.7 . . ?
C00K C009 H009 119.7 . . ?
C00K C009 C00A 120.7(3) . . ?
C009 C00A N001 120.2(3) . . ?
C009 C00A C00J 118.9(3) . . ?
C00J C00A N001 120.9(3) . . ?
C00I C00B C00E 122.0(3) . . ?
C010 C00B C00E 121.5(3) . . ?
C010 C00B C00I 116.4(3) . . ?
C00H C00C C00F 120.0(3) . . ?
C00S C00C C00F 122.1(3) . . ?
C00S C00C C00H 117.9(3) . . ?
C00E C00D H00D 119.4 . . ?
C00P C00D H00D 119.4 . . ?
C00P C00D C00E 121.1(3) . . ?
C00D C00E C00B 121.5(3) . . ?
C00G C00E C00B 120.7(3) . . ?
C00G C00E C00D 117.7(3) . . ?
C00T C00F C00C 121.7(3) . . ?
C00T C00F C011 116.3(4) . . ?
C011 C00F C00C 122.0(3) . . ?
C00E C00G H00G 119.2 . . ?
C00Q C00G C00E 121.5(3) . . ?
C00Q C00G H00G 119.2 . . ?
C00C C00H H00H 119.2 . . ?
C00M C00H C00C 121.5(3) . . ?
C00M C00H H00H 119.2 . . ?
C00B C00I H00I 120.7 . . ?
C00U C00I C00B 118.6(3) . . ?
C00U C00I H00I 120.7 . . ?
C00A C00J H00J 119.9 . . ?
C00L C00J C00A 120.2(3) . . ?
C00L C00J H00J 119.9 . . ?
C005 C00K H00K 119.5 . . ?
C009 C00K C005 120.9(3) . . ?
C009 C00K H00K 119.5 . . ?
C005 C00L H00L 119.6 . . ?
C00J C00L C005 120.9(3) . . ?
C00J C00L H00L 119.6 . . ?
C006 C00M H00M 119.9 . . ?
C00H C00M C006 120.2(3) . . ?
C00H C00M H00M 119.9 . . ?
C006 C00N H00N 119.3 . . ?
C00S C00N C006 121.4(3) . . ?
C00S C00N H00N 119.3 . . ?
C00R C00O C005 122.5(3) . . ?
C00Z C00O C005 120.8(3) . . ?
C00Z C00O C00R 116.7(3) . . ?
C007 C00P H00P 119.6 . . ?
C00D C00P C007 120.9(3) . . ?
C00D C00P H00P 119.6 . . ?
C007 C00Q H00Q 119.8 . . ?
C00G C00Q C007 120.3(3) . . ?
C00G C00Q H00Q 119.8 . . ?
C00O C00R H00R 120.7 . . ?
C00V C00R C00O 118.5(4) . . ?
C00V C00R H00R 120.7 . . ?
C00C C00S H00S 119.7 . . ?
C00N C00S C00C 120.7(3) . . ?
C00N C00S H00S 119.7 . . ?
C00F C00T H00T 119.9 . . ?
C012 C00T C00F 120.2(4) . . ?
C012 C00T H00T 119.9 . . ?
N002 C00U C00I 125.5(3) . . ?
N002 C00U C00X 115.3(3) . . ?
C00I C00U C00X 119.2(3) . . ?
N003 C00V C00R 125.7(4) . . ?
N003 C00V C014 114.6(4) . . ?
C00R C00V C014 119.7(4) . . ?
N008 C00X C00U 179.5(5) . . ?
N002 C00Y H00Y 117.9 . . ?
N002 C00Y C010 124.2(4) . . ?
C010 C00Y H00Y 117.9 . . ?
C00O C00Z H00Z 120.2 . . ?
C015 C00Z C00O 119.6(4) . . ?
C015 C00Z H00Z 120.2 . . ?
C00B C010 H010 120.0 . . ?
C00Y C010 C00B 120.1(4) . . ?
C00Y C010 H010 120.0 . . ?
C00F C011 H011 120.3 . . ?
C013 C011 C00F 119.3(4) . . ?
C013 C011 H011 120.3 . . ?
N004 C012 C00T 124.1(4) . . ?
N004 C012 H012 118.0 . . ?
C00T C012 H012 118.0 . . ?
N004 C013 C011 124.8(4) . . ?
N004 C013 C016 115.7(4) . . ?
C011 C013 C016 119.5(5) . . ?
N00W C014 C00V 178.3(5) . . ?
N003 C015 C00Z 124.7(4) . . ?
N003 C015 H015 117.7 . . ?
C00Z C015 H015 117.7 . . ?
N017 C016 C013 179.1(8) . . ?

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
N001 C006 C00M C00H -176.5(3) . . . . ?
N001 C006 C00N C00S 179.5(3) . . . . ?
N001 C007 C00P C00D -173.3(3) . . . . ?
N001 C007 C00Q C00G 176.2(3) . . . . ?
N001 C00A C00J C00L 178.5(3) . . . . ?
N002 C00Y C010 C00B -1.9(7) . . . . ?
C005 C00O C00R C00V 178.7(4) . . . . ?
C005 C00O C00Z C015 -179.7(4) . . . . ?
C006 N001 C007 C00P -160.0(4) . . . . ?
C006 N001 C007 C00Q 21.4(5) . . . . ?
C006 N001 C00A C009 -123.6(4) . . . . ?
C006 N001 C00A C00J 56.5(5) . . . . ?
C006 C00N C00S C00C -2.6(6) . . . . ?
C007 N001 C006 C00M 39.6(5) . . . . ?
C007 N001 C006 C00N -139.6(4) . . . . ?
C007 N001 C00A C009 41.9(5) . . . . ?
C007 N001 C00A C00J -138.0(4) . . . . ?
C009 C00A C00J C00L -1.3(5) . . . . ?
C00A N001 C006 C00M -155.4(3) . . . . ?
C00A N001 C006 C00N 25.3(5) . . . . ?
C00A N001 C007 C00P 34.9(5) . . . . ?
C00A N001 C007 C00Q -143.7(4) . . . . ?
C00A C009 C00K C005 -2.7(6) . . . . ?
C00A C00J C00L C005 -1.8(6) . . . . ?
C00B C00E C00G C00Q -171.0(3) . . . . ?
C00B C00I C00U N002 -1.0(6) . . . . ?
C00B C00I C00U C00X 179.9(3) . . . . ?
C00C C00F C00T C012 -175.0(4) . . . . ?
C00C C00F C011 C013 176.8(4) . . . . ?
C00C C00H C00M C006 -3.4(6) . . . . ?
C00D C00E C00G C00Q 4.4(6) . . . . ?
C00E C00B C00I C00U 173.7(4) . . . . ?
C00E C00B C010 C00Y -172.4(4) . . . . ?
C00E C00D C00P C007 -3.5(6) . . . . ?
C00E C00G C00Q C007 -2.5(6) . . . . ?
C00F C00C C00H C00M -176.2(3) . . . . ?
C00F C00C C00S C00N 179.2(4) . . . . ?
C00F C00T C012 N004 -2.3(7) . . . . ?
C00F C011 C013 N004 -1.5(7) . . . . ?
C00F C011 C013 C016 178.8(5) . . . . ?
C00H C00C C00F C00T 141.3(4) . . . . ?
C00H C00C C00F C011 -36.5(6) . . . . ?
C00H C00C C00S C00N 2.0(6) . . . . ?
C00I C00B C00E C00D 149.3(4) . . . . ?
C00I C00B C00E C00G -35.5(6) . . . . ?
C00I C00B C010 C00Y 3.8(6) . . . . ?
C00K C005 C00L C00J 2.7(5) . . . . ?
C00K C005 C00O C00R 150.2(4) . . . . ?
C00K C005 C00O C00Z -29.6(5) . . . . ?
C00K C009 C00A N001 -176.3(3) . . . . ?
C00K C009 C00A C00J 3.5(6) . . . . ?
C00L C005 C00K C009 -0.5(5) . . . . ?
C00L C005 C00O C00R -31.1(6) . . . . ?
C00L C005 C00O C00Z 149.1(4) . . . . ?
C00M C006 C00N C00S 0.2(6) . . . . ?
C00N C006 C00M C00H 2.8(5) . . . . ?
C00O C005 C00K C009 178.3(3) . . . . ?
C00O C005 C00L C00J -176.1(3) . . . . ?
C00O C00R C00V N003 1.1(6) . . . . ?
C00O C00R C00V C014 -179.7(4) . . . . ?
C00O C00Z C015 N003 1.2(8) . . . . ?
C00P C007 C00Q C00G -2.4(6) . . . . ?
C00P C00D C00E C00B 174.0(4) . . . . ?
C00P C00D C00E C00G -1.4(6) . . . . ?
C00Q C007 C00P C00D 5.4(6) . . . . ?
C00R C00O C00Z C015 0.4(6) . . . . ?
C00S C00C C00F C00T -35.8(6) . . . . ?
C00S C00C C00F C011 146.4(4) . . . . ?
C00S C00C C00H C00M 1.0(6) . . . . ?
C00T C00F C011 C013 -1.2(6) . . . . ?
C00U N002 C00Y C010 -1.5(7) . . . . ?
C00V N003 C015 C00Z -1.6(7) . . . . ?
C00Y N002 C00U C00I 3.0(6) . . . . ?
C00Y N002 C00U C00X -177.9(4) . . . . ?
C00Z C00O C00R C00V -1.5(6) . . . . ?
C010 C00B C00E C00D -34.8(6) . . . . ?
C010 C00B C00E C00G 140.4(4) . . . . ?
C010 C00B C00I C00U -2.4(5) . . . . ?
C011 C00F C00T C012 2.9(6) . . . . ?
C012 N004 C013 C011 2.2(7) . . . . ?
C012 N004 C013 C016 -178.0(5) . . . . ?
C013 N004 C012 C00T -0.3(7) . . . . ?
C015 N003 C00V C00R 0.4(7) . . . . ?
C015 N003 C00V C014 -178.8(4) . . . . ?

_olex2_submission_original_sample_id HOF-FJU-169
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_hof-fju-167ace_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2q09mp
_database_code_depnum_ccdc_archive 'CCDC 2502742'
loop_
_audit_author_name
_audit_author_address
ChenYiXin
;Fujian normalized university
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        TPNBD
_chemical_formula_moiety         'C36 H21 N7'
_chemical_formula_sum            'C36 H21 N7'
_chemical_formula_weight         551.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1070(6)
_cell_length_b                   24.7994(14)
_cell_length_c                   11.7457(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.324(6)
_cell_angle_gamma                90
_cell_volume                     2825.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    292.23(12)
_cell_measurement_theta_max      68.0690
_cell_measurement_theta_min      3.5110
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12890
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.758
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_temperature      292.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -15.00   1.00    1.10    --  -40.32 -76.00-101.00  101
  2  ω    -69.00  13.00   1.00    1.10    --  -40.32  76.00  25.00   82
  3  ω    145.00 178.00   1.00    4.39    --  103.24  76.00  25.00   33
  4  ω     49.00  96.00   1.00    4.39    --  103.24 -76.00-101.00   47
  5  ω     72.00 141.00   1.00    4.39    --  103.24  76.00  25.00   69
  6  ω     18.00  57.00   1.00    1.10    --   40.32 -99.00-180.00   39
  7  ω     38.00  63.00   1.00    1.10    --   40.32  76.00  25.00   25
  8  ω      2.00  48.00   1.00    1.10    --   40.32 -99.00 120.00   46
  9  ω     39.00 117.00   1.00    4.39    --  103.24-125.00 -90.00   78
 10  ω     34.00 115.00   1.00    4.39    --  103.24-125.00  60.00   81
 11  ω     99.00 143.00   1.00    4.39    --  103.24 125.00  90.00   44
 12  ω     32.00 131.00   1.00    4.39    --  103.24 -61.00  90.00   99
 13  ω     31.00  56.00   1.00    4.39    --  103.24-125.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             5276
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      1.037
_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)+(0.1636P)²+0.7446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.3154
_refine_special_details          1
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C017(H017), C016(H016), C014(H014), C00C(H00C), C00D(H00D),
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00Y(H00Y)
2.b Fitted hexagon refined as free rotating group:
 C00B(C017,N010,C00Z,C016,C014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.1246(4) 0.79008(15) 0.6615(3) 0.0626(10) Uani 1 1 d . . . . .
C002 C -0.0894(5) 0.60726(16) 0.8525(3) 0.0532(9) Uani 1 1 d . . . . .
N003 N -0.0914(5) 0.55388(16) 1.0194(3) 0.0703(11) Uani 1 1 d . . . . .
N004 N 0.7069(5) 0.99668(17) 0.9739(4) 0.0754(11) Uani 1 1 d . . . . .
C005 C -0.0315(5) 0.65563(16) 0.8018(4) 0.0554(10) Uani 1 1 d . . . . .
C006 C 0.4338(5) 0.88994(17) 0.8781(3) 0.0555(10) Uani 1 1 d . . . . .
C007 C 0.0734(4) 0.74495(16) 0.7097(3) 0.0542(9) Uani 1 1 d . . . . .
C008 C 0.0843(5) 0.79859(18) 0.5364(4) 0.0570(10) Uani 1 1 d . . . . .
C009 C 0.3328(5) 0.86693(18) 0.9215(3) 0.0602(11) Uani 1 1 d . . . . .
H009 H 0.3332 0.8739 0.9994 0.072 Uiso 1 1 calc R U . . .
C00A C 0.2274(4) 0.82389(17) 0.7342(3) 0.0543(9) Uani 1 1 d . . . . .
C00B C -0.0208(4) 0.82492(14) 0.15851(19) 0.0615(11) Uani 1 1 d G . . . .
C017 C -0.0563(5) 0.78122(12) 0.0819(3) 0.122(3) Uani 1 1 d G . . . .
H017 H -0.0481 0.7463 0.1120 0.146 Uiso 1 1 calc R U . . .
N010 N -0.1040(5) 0.78969(15) -0.0398(2) 0.132(3) Uani 1 1 d G . . . .
C00Z C -0.1162(4) 0.84185(18) -0.08487(19) 0.0839(16) Uani 1 1 d G . . . .
C016 C -0.0807(5) 0.88555(13) -0.0082(3) 0.120(3) Uani 1 1 d G . . . .
H016 H -0.0889 0.9205 -0.0384 0.144 Uiso 1 1 calc R U . . .
C014 C -0.0330(5) 0.87708(12) 0.1135(3) 0.108(2) Uani 1 1 d G . . . .
H014 H -0.0093 0.9063 0.1648 0.130 Uiso 1 1 calc R U . . .
C00C C 0.4283(5) 0.87981(18) 0.7616(3) 0.0595(10) Uani 1 1 d . . . . .
H00C H 0.4945 0.8950 0.7302 0.071 Uiso 1 1 calc R U . . .
C00D C 0.3263(5) 0.84741(18) 0.6896(3) 0.0581(10) Uani 1 1 d . . . . .
H00D H 0.3247 0.8415 0.6110 0.070 Uiso 1 1 calc R U . . .
C00E C -0.1164(5) 0.68715(18) 0.7132(4) 0.0600(10) Uani 1 1 d . . . . .
H00E H -0.2094 0.6785 0.6844 0.072 Uiso 1 1 calc R U . . .
C00F C 0.5440(5) 0.92347(18) 0.9561(3) 0.0592(10) Uani 1 1 d . . . . .
C00G C -0.0647(4) 0.73134(18) 0.6671(4) 0.0573(10) Uani 1 1 d . . . . .
H00G H -0.1229 0.7519 0.6074 0.069 Uiso 1 1 calc R U . . .
C00H C 0.1591(5) 0.71366(17) 0.7990(4) 0.0596(10) Uani 1 1 d . . . . .
H00H H 0.2520 0.7224 0.8280 0.071 Uiso 1 1 calc R U . . .
C00I C 0.2313(5) 0.83395(18) 0.8521(4) 0.0594(10) Uani 1 1 d . . . . .
H00I H 0.1658 0.8185 0.8840 0.071 Uiso 1 1 calc R U . . .
C00J C 0.1074(5) 0.67008(17) 0.8447(4) 0.0586(10) Uani 1 1 d . . . . .
H00J H 0.1656 0.6499 0.9050 0.070 Uiso 1 1 calc R U . . .
C00K C 0.0861(5) 0.75618(19) 0.4585(4) 0.0625(11) Uani 1 1 d . . . . .
H00K H 0.1093 0.7216 0.4881 0.075 Uiso 1 1 calc R U . . .
C00L C 0.0155(4) 0.81584(19) 0.2901(4) 0.0595(10) Uani 1 1 d . . . . .
C00M C 0.6057(5) 0.96534(19) 0.9094(4) 0.0664(12) Uani 1 1 d . . . . .
H00M H 0.5742 0.9718 0.8282 0.080 Uiso 1 1 calc R U . . .
C00N C -0.0424(5) 0.59427(18) 0.9664(4) 0.0629(11) Uani 1 1 d . . . . .
H00N H 0.0300 0.6146 1.0130 0.075 Uiso 1 1 calc R U . . .
C00O C 0.0114(5) 0.85737(19) 0.3688(4) 0.0647(11) Uani 1 1 d . . . . .
H00O H -0.0142 0.8918 0.3392 0.078 Uiso 1 1 calc R U . . .
C00P C -0.1936(5) 0.52489(19) 0.9466(4) 0.0646(11) Uani 1 1 d . . . . .
C00Q C 0.0442(5) 0.84877(19) 0.4895(4) 0.0647(11) Uani 1 1 d . . . . .
H00Q H 0.0392 0.8772 0.5397 0.078 Uiso 1 1 calc R U . . .
C00R C 0.0540(5) 0.7652(2) 0.3390(4) 0.0684(12) Uani 1 1 d . . . . .
H00R H 0.0579 0.7365 0.2889 0.082 Uiso 1 1 calc R U . . .
C00S C -0.1859(5) 0.5748(2) 0.7779(4) 0.0678(12) Uani 1 1 d . . . . .
H00S H -0.2134 0.5809 0.6965 0.081 Uiso 1 1 calc R U . . .
C00T C -0.2410(6) 0.5327(2) 0.8274(4) 0.0711(13) Uani 1 1 d . . . . .
H00T H -0.3085 0.5104 0.7804 0.085 Uiso 1 1 calc R U . . .
C00U C 0.7464(5) 0.9868(2) 1.0910(4) 0.0742(13) Uani 1 1 d . . . . .
C00V C 0.5878(5) 0.9152(2) 1.0760(4) 0.0727(13) Uani 1 1 d . . . . .
H00V H 0.5475 0.8883 1.1102 0.087 Uiso 1 1 calc R U . . .
C00W C -0.2526(7) 0.4835(2) 1.0043(5) 0.0779(14) Uani 1 1 d . . . . .
N00X N -0.2984(7) 0.4515(2) 1.0511(5) 0.1029(17) Uani 1 1 d . . . . .
C00Y C 0.6916(6) 0.9467(2) 1.1463(4) 0.0767(14) Uani 1 1 d . . . . .
H00Y H 0.7235 0.9412 1.2278 0.092 Uiso 1 1 calc R U . . .
N011 N 0.9534(6) 1.0426(3) 1.2175(6) 0.130(2) Uani 1 1 d . . . . .
C012 C 0.8615(6) 1.0191(2) 1.1598(6) 0.0931(18) Uani 1 1 d . . . . .
N013 N -0.2363(7) 0.8522(3) -0.3040(4) 0.126(2) Uani 1 1 d . . . . .
C015 C -0.1796(7) 0.8479(3) -0.2052(5) 0.0971(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C007 1.416(5) . ?
N001 C008 1.426(5) . ?
N001 C00A 1.419(5) . ?
C002 C005 1.527(6) . ?
C002 C00N 1.327(6) . ?
C002 C00S 1.373(6) . ?
N003 C00N 1.346(6) . ?
N003 C00P 1.349(6) . ?
N004 C00M 1.338(6) . ?
N004 C00U 1.342(7) . ?
C005 C00E 1.389(6) . ?
C005 C00J 1.398(6) . ?
C006 C009 1.386(6) . ?
C006 C00C 1.377(6) . ?
C006 C00F 1.482(6) . ?
C007 C00G 1.386(6) . ?
C007 C00H 1.394(6) . ?
C008 C00K 1.397(6) . ?
C008 C00Q 1.375(6) . ?
C009 H009 0.9300 . ?
C009 C00I 1.384(6) . ?
C00A C00D 1.382(6) . ?
C00A C00I 1.397(6) . ?
C00B C017 1.3900 . ?
C00B C014 1.3900 . ?
C00B C00L 1.501(5) . ?
C017 H017 0.9300 . ?
C017 N010 1.3900 . ?
N010 C00Z 1.3900 . ?
C00Z C016 1.3900 . ?
C00Z C015 1.386(6) . ?
C016 H016 0.9300 . ?
C016 C014 1.3900 . ?
C014 H014 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.390(6) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00G 1.388(6) . ?
C00F C00M 1.400(6) . ?
C00F C00V 1.367(6) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00J 1.373(6) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00R 1.367(7) . ?
C00L C00O 1.393(6) . ?
C00L C00R 1.391(7) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.379(6) . ?
C00P C00T 1.360(7) . ?
C00P C00W 1.449(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.386(6) . ?
C00T H00T 0.9300 . ?
C00U C00Y 1.386(7) . ?
C00U C012 1.456(8) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.380(7) . ?
C00W N00X 1.136(6) . ?
C00Y H00Y 0.9300 . ?
N011 C012 1.143(8) . ?
N013 C015 1.145(8) . ?

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
C007 N001 C008 119.9(3) . . ?
C007 N001 C00A 120.9(3) . . ?
C00A N001 C008 118.8(3) . . ?
C00N C002 C005 121.0(4) . . ?
C00N C002 C00S 119.4(4) . . ?
C00S C002 C005 119.5(4) . . ?
C00N N003 C00P 114.8(4) . . ?
C00M N004 C00U 115.8(4) . . ?
C00E C005 C002 120.7(4) . . ?
C00E C005 C00J 118.1(4) . . ?
C00J C005 C002 121.2(4) . . ?
C009 C006 C00F 120.4(4) . . ?
C00C C006 C009 117.5(4) . . ?
C00C C006 C00F 122.0(4) . . ?
C00G C007 N001 119.5(4) . . ?
C00G C007 C00H 119.1(4) . . ?
C00H C007 N001 121.5(4) . . ?
C00K C008 N001 120.7(4) . . ?
C00Q C008 N001 120.9(4) . . ?
C00Q C008 C00K 118.4(4) . . ?
C006 C009 H009 119.1 . . ?
C00I C009 C006 121.9(4) . . ?
C00I C009 H009 119.1 . . ?
C00D C00A N001 120.5(3) . . ?
C00D C00A C00I 118.6(4) . . ?
C00I C00A N001 121.0(4) . . ?
C017 C00B C014 120.0 . . ?
C017 C00B C00L 119.6(3) . . ?
C014 C00B C00L 120.1(3) . . ?
C00B C017 H017 120.0 . . ?
N010 C017 C00B 120.0 . . ?
N010 C017 H017 120.0 . . ?
C00Z N010 C017 120.0 . . ?
N010 C00Z C016 120.0 . . ?
C015 C00Z N010 117.1(4) . . ?
C015 C00Z C016 122.5(4) . . ?
C00Z C016 H016 120.0 . . ?
C014 C016 C00Z 120.0 . . ?
C014 C016 H016 120.0 . . ?
C00B C014 H014 120.0 . . ?
C016 C014 C00B 120.0 . . ?
C016 C014 H014 120.0 . . ?
C006 C00C H00C 119.1 . . ?
C006 C00C C00D 121.7(4) . . ?
C00D C00C H00C 119.1 . . ?
C00A C00D C00C 120.4(4) . . ?
C00A C00D H00D 119.8 . . ?
C00C C00D H00D 119.8 . . ?
C005 C00E H00E 119.5 . . ?
C00G C00E C005 121.1(4) . . ?
C00G C00E H00E 119.5 . . ?
C00M C00F C006 120.9(4) . . ?
C00V C00F C006 121.5(4) . . ?
C00V C00F C00M 117.6(4) . . ?
C007 C00G C00E 120.2(4) . . ?
C007 C00G H00G 119.9 . . ?
C00E C00G H00G 119.9 . . ?
C007 C00H H00H 119.7 . . ?
C00J C00H C007 120.5(4) . . ?
C00J C00H H00H 119.7 . . ?
C009 C00I C00A 119.9(4) . . ?
C009 C00I H00I 120.0 . . ?
C00A C00I H00I 120.0 . . ?
C005 C00J H00J 119.5 . . ?
C00H C00J C005 121.0(4) . . ?
C00H C00J H00J 119.5 . . ?
C008 C00K H00K 119.8 . . ?
C00R C00K C008 120.4(4) . . ?
C00R C00K H00K 119.8 . . ?
C00O C00L C00B 121.9(4) . . ?
C00R C00L C00B 121.3(4) . . ?
C00R C00L C00O 116.8(4) . . ?
N004 C00M C00F 124.2(4) . . ?
N004 C00M H00M 117.9 . . ?
C00F C00M H00M 117.9 . . ?
C002 C00N N003 125.0(4) . . ?
C002 C00N H00N 117.5 . . ?
N003 C00N H00N 117.5 . . ?
C00L C00O H00O 119.2 . . ?
C00Q C00O C00L 121.7(4) . . ?
C00Q C00O H00O 119.2 . . ?
N003 C00P C00T 124.2(4) . . ?
N003 C00P C00W 115.0(4) . . ?
C00T C00P C00W 120.7(5) . . ?
C008 C00Q C00O 120.7(4) . . ?
C008 C00Q H00Q 119.7 . . ?
C00O C00Q H00Q 119.7 . . ?
C00K C00R C00L 122.0(4) . . ?
C00K C00R H00R 119.0 . . ?
C00L C00R H00R 119.0 . . ?
C002 C00S H00S 121.0 . . ?
C002 C00S C00T 118.1(4) . . ?
C00T C00S H00S 121.0 . . ?
C00P C00T C00S 118.2(4) . . ?
C00P C00T H00T 120.9 . . ?
C00S C00T H00T 120.9 . . ?
N004 C00U C00Y 124.6(5) . . ?
N004 C00U C012 115.4(5) . . ?
C00Y C00U C012 119.8(5) . . ?
C00F C00V H00V 119.9 . . ?
C00F C00V C00Y 120.2(5) . . ?
C00Y C00V H00V 119.9 . . ?
N00X C00W C00P 178.9(6) . . ?
C00U C00Y H00Y 121.2 . . ?
C00V C00Y C00U 117.5(4) . . ?
C00V C00Y H00Y 121.2 . . ?
N011 C012 C00U 176.8(7) . . ?
N013 C015 C00Z 177.5(8) . . ?

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
N001 C007 C00G C00E 179.9(4) . . . . ?
N001 C007 C00H C00J 179.9(4) . . . . ?
N001 C008 C00K C00R -176.8(4) . . . . ?
N001 C008 C00Q C00O 177.1(4) . . . . ?
N001 C00A C00D C00C -178.9(4) . . . . ?
N001 C00A C00I C009 179.8(4) . . . . ?
C002 C005 C00E C00G 179.7(4) . . . . ?
C002 C005 C00J C00H -179.9(4) . . . . ?
C002 C00S C00T C00P -1.9(8) . . . . ?
N003 C00P C00T C00S -3.4(8) . . . . ?
N004 C00U C00Y C00V -0.9(9) . . . . ?
C005 C002 C00N N003 177.0(4) . . . . ?
C005 C002 C00S C00T -177.1(4) . . . . ?
C005 C00E C00G C007 -0.4(6) . . . . ?
C006 C009 C00I C00A -1.2(7) . . . . ?
C006 C00C C00D C00A -0.6(7) . . . . ?
C006 C00F C00M N004 -178.9(5) . . . . ?
C006 C00F C00V C00Y 179.3(5) . . . . ?
C007 N001 C008 C00K -46.3(6) . . . . ?
C007 N001 C008 C00Q 134.3(5) . . . . ?
C007 N001 C00A C00D 145.4(4) . . . . ?
C007 N001 C00A C00I -34.2(7) . . . . ?
C007 C00H C00J C005 0.8(7) . . . . ?
C008 N001 C007 C00G -43.4(6) . . . . ?
C008 N001 C007 C00H 136.3(5) . . . . ?
C008 N001 C00A C00D -27.6(7) . . . . ?
C008 N001 C00A C00I 152.8(4) . . . . ?
C008 C00K C00R C00L -1.5(7) . . . . ?
C009 C006 C00C C00D -0.5(7) . . . . ?
C009 C006 C00F C00M -150.6(5) . . . . ?
C009 C006 C00F C00V 28.5(7) . . . . ?
C00A N001 C007 C00G 143.6(4) . . . . ?
C00A N001 C007 C00H -36.6(6) . . . . ?
C00A N001 C008 C00K 126.8(5) . . . . ?
C00A N001 C008 C00Q -52.6(6) . . . . ?
C00B C017 N010 C00Z 0.0 . . . . ?
C00B C00L C00O C00Q 179.7(4) . . . . ?
C00B C00L C00R C00K -179.4(4) . . . . ?
C017 C00B C014 C016 0.0 . . . . ?
C017 C00B C00L C00O -160.3(4) . . . . ?
C017 C00B C00L C00R 19.1(5) . . . . ?
C017 N010 C00Z C016 0.0 . . . . ?
C017 N010 C00Z C015 -172.5(4) . . . . ?
N010 C00Z C016 C014 0.0 . . . . ?
C00Z C016 C014 C00B 0.0 . . . . ?
C014 C00B C017 N010 0.0 . . . . ?
C014 C00B C00L C00O 12.9(6) . . . . ?
C014 C00B C00L C00R -167.7(4) . . . . ?
C00C C006 C009 C00I 1.4(7) . . . . ?
C00C C006 C00F C00M 30.2(7) . . . . ?
C00C C006 C00F C00V -150.6(5) . . . . ?
C00D C00A C00I C009 0.1(7) . . . . ?
C00E C005 C00J C00H -1.1(6) . . . . ?
C00F C006 C009 C00I -177.8(4) . . . . ?
C00F C006 C00C C00D 178.6(4) . . . . ?
C00F C00V C00Y C00U 1.1(8) . . . . ?
C00G C007 C00H C00J -0.3(6) . . . . ?
C00H C007 C00G C00E 0.1(6) . . . . ?
C00I C00A C00D C00C 0.8(7) . . . . ?
C00J C005 C00E C00G 0.9(6) . . . . ?
C00K C008 C00Q C00O -2.3(7) . . . . ?
C00L C00B C017 N010 173.3(3) . . . . ?
C00L C00B C014 C016 -173.2(3) . . . . ?
C00L C00O C00Q C008 0.9(8) . . . . ?
C00M N004 C00U C00Y 1.1(8) . . . . ?
C00M N004 C00U C012 176.9(5) . . . . ?
C00M C00F C00V C00Y -1.5(8) . . . . ?
C00N C002 C005 C00E -144.5(5) . . . . ?
C00N C002 C005 C00J 34.2(6) . . . . ?
C00N C002 C00S C00T 6.7(7) . . . . ?
C00N N003 C00P C00T 3.5(7) . . . . ?
C00N N003 C00P C00W -176.4(5) . . . . ?
C00O C00L C00R C00K 0.1(7) . . . . ?
C00P N003 C00N C002 1.7(7) . . . . ?
C00Q C008 C00K C00R 2.6(7) . . . . ?
C00R C00L C00O C00Q 0.2(7) . . . . ?
C00S C002 C005 C00E 39.4(6) . . . . ?
C00S C002 C005 C00J -141.9(5) . . . . ?
C00S C002 C00N N003 -6.9(8) . . . . ?
C00U N004 C00M C00F -1.6(8) . . . . ?
C00V C00F C00M N004 1.9(8) . . . . ?
C00W C00P C00T C00S 176.6(5) . . . . ?
C012 C00U C00Y C00V -176.4(6) . . . . ?
C015 C00Z C016 C014 172.1(5) . . . . ?

_olex2_submission_original_sample_id HOF-FJU-167ACE
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_hof-fju-167h_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2q09ln
_database_code_depnum_ccdc_archive 'CCDC 2502741'
loop_
_audit_author_name
_audit_author_address
ChenYiXin
;Fujian normalized university
China
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        HOF-FJU-167H
_chemical_formula_moiety         'C36 H21 N7, H O0.517, H O0.717, 2(H O0.788)'
_chemical_formula_sum            'C36 H25 N7 O2.91'
_chemical_formula_weight         602.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.4610(5)
_cell_length_b                   15.0917(3)
_cell_length_c                   16.0554(3)
_cell_angle_alpha                113.088(2)
_cell_angle_beta                 91.881(5)
_cell_angle_gamma                101.197(5)
_cell_volume                     1619.43(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    223(30)
_cell_measurement_theta_max      75.1260
_cell_measurement_theta_min      3.0130
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             627
_exptl_crystal_preparation       4
_exptl_crystal_recrystallization_method 5
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16959
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.265
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    133.00 176.00   0.50    0.32    --  103.95  88.00  86.00   86
  2  ω    103.00 129.00   0.50    0.32    --  103.95  88.00  86.00   52
  3  ω    -40.00  -6.00   0.50    0.08    --  -45.74  38.00  30.00   68
  4  ω    -22.00  10.00   0.50    0.08    --  -45.74  19.00   0.00   64
  5  ω    -23.00  11.00   0.50    0.08    --  -45.74  19.00-120.00   68
  6  ω    -16.00  30.00   0.50    0.08    --   45.74 -19.00  30.00   92
  7  ω    -29.00  29.00   0.50    0.08    --   45.74 -19.00 -30.00  116
  8  ω     87.00 169.00   0.50    0.32    --  103.95  15.00  30.00  164
  9  ω    114.00 174.00   0.50    0.32    --  103.95  30.00  60.00  120
 10  ω     81.00 121.00   0.50    0.08    --   45.74  19.00 120.00   80
 11  ω     35.00  74.00   0.50    0.08    --   45.74  19.00 120.00   78
 12  ω     40.00  74.00   0.50    0.32    --  103.95 -61.00 150.00   68
 13  ω     47.00  73.00   0.50    0.32    --  103.95 -61.00 120.00   52
 14  ω     42.00  74.00   0.50    0.32    --  103.95 -61.00   0.00   64
 15  ω     35.00  66.00   0.50    0.32    --  103.95 -61.00-180.00   62
 16  ω     40.00 112.00   0.50    0.32    --  103.95-125.00 -90.00  144
 17  ω     67.00 111.00   0.50    0.32    --  103.95-125.00-120.00   88
 18  ω     49.00  98.00   0.50    0.32    --  103.95 -95.00 -90.00   98
 19  ω     34.00  93.00   0.50    0.32    --  103.95 -95.00 -60.00  118
 20  ω     59.00  91.00   0.50    0.32    --  103.95 -88.00 -30.00   64
 21  ω    -25.00  70.00   0.50    0.08    --   45.74 -88.00 -30.00  190
 22  ω     32.00 102.00   0.50    0.32    --  103.95 -95.00 150.00  140
 23  ω    -74.00  21.00   0.50    0.08    --  -45.74  88.00  86.00  190
 24  ω   -127.00 -31.00   0.50    0.32    -- -103.95 146.00  46.97  192
 25  ω    -81.00 -55.00   0.50    0.32    -- -103.95  88.00  86.00   52
 26  ω   -126.00 -86.00   0.50    0.32    -- -103.95 144.00 -50.78   80
 27  ω    -73.00 -47.00   0.50    0.32    -- -103.95 144.00 -50.78   52
 28  ω    -85.00 -59.00   0.50    0.32    -- -103.95  77.00 -60.00   52
 29  ω    -60.00 -32.00   0.50    0.32    -- -103.95  61.00 -60.00   56
 30  ω   -101.00 -31.00   0.50    0.32    -- -103.95  77.00  90.00  140
 31  ω    -68.00 -38.00   0.50    0.32    -- -103.95  61.00  60.00   60
 32  ω   -172.00 -86.00   0.50    0.32    -- -103.95 -15.00 150.00  172
 33  ω   -139.00-100.00   0.50    0.32    -- -103.95 -40.00 -24.57   78
 34  ω   -155.00 -83.00   0.50    0.32    -- -103.95 -88.00 -30.00  144
 35  ω   -157.00 -91.00   0.50    0.32    -- -103.95 -45.00-116.74  132
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          8
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5228
_reflns_number_total             6369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.065
_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)+(0.1687P)²+1.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2808
_refine_ls_wR_factor_ref         0.2926
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.84 with sigma of 0.01
 O4-H4A = O4-H4B
 0.84 with sigma of 0.01
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
 O3-H3A = O3-H3B
 0.84 with sigma of 0.01
 H2A-H2B
 1.33 with sigma of 0.02
 H3A-H3B
 1.33 with sigma of 0.02
 H1A-H1B
 1.33 with sigma of 0.02
 H4A-H4B
 1.33 with sigma of 0.02
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H1A(0.5) H1B(0.5) H3A(0.5) H3B(0.5) H4A(0.5)
 H4B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C009(H009), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C013(H013)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.2457(4) 0.50604(17) 0.79683(15) 0.0413(6) Uani 1 1 d . . . . .
N002 N 0.2690(4) 0.6006(2) 0.34804(18) 0.0495(6) Uani 1 1 d . . . . .
C003 C 0.2502(4) 0.5064(2) 0.53280(18) 0.0378(6) Uani 1 1 d . . . . .
C004 C 0.2458(4) 0.5056(2) 0.70826(18) 0.0377(6) Uani 1 1 d . . . . .
C005 C 0.2971(4) 0.4301(2) 0.55079(18) 0.0394(6) Uani 1 1 d . . . . .
H005 H 0.3302 0.3776 0.5034 0.047 Uiso 1 1 calc R U . . .
C006 C 0.3760(4) 0.8741(2) 1.1069(2) 0.0421(6) Uani 1 1 d . . . . .
N007 N 0.4043(5) 1.0502(2) 1.1629(2) 0.0627(8) Uani 1 1 d . . . . .
C008 C 0.2826(4) 0.5973(2) 0.87498(18) 0.0390(6) Uani 1 1 d . . . . .
C009 C 0.2960(4) 0.4297(2) 0.63680(19) 0.0398(6) Uani 1 1 d . . . . .
H009 H 0.3295 0.3776 0.6470 0.048 Uiso 1 1 calc R U . . .
C00A C 0.3070(4) 0.4073(2) 0.87930(19) 0.0430(6) Uani 1 1 d . . . . .
H00A H 0.3920 0.4626 0.9218 0.052 Uiso 1 1 calc R U . . .
C00B C 0.1946(4) 0.6064(2) 0.95171(19) 0.0432(7) Uani 1 1 d . . . . .
H00B H 0.1108 0.5515 0.9523 0.052 Uiso 1 1 calc R U . . .
C00C C 0.3481(4) 0.7783(2) 1.02762(18) 0.0398(6) Uani 1 1 d . . . . .
C00D C 0.1964(4) 0.5814(2) 0.69078(19) 0.0408(6) Uani 1 1 d . . . . .
H00D H 0.1608 0.6331 0.7380 0.049 Uiso 1 1 calc R U . . .
C00E C 0.4081(4) 0.6796(2) 0.87609(19) 0.0416(6) Uani 1 1 d . . . . .
H00E H 0.4725 0.6740 0.8256 0.050 Uiso 1 1 calc R U . . .
C00F C 0.1549(4) 0.2350(2) 0.8257(2) 0.0427(6) Uani 1 1 d . . . . .
C00G C 0.2118(4) 0.4155(2) 0.80787(18) 0.0389(6) Uani 1 1 d . . . . .
C00H C 0.2538(4) 0.5065(2) 0.44111(19) 0.0403(6) Uani 1 1 d . . . . .
C00I C 0.4383(4) 0.7689(2) 0.9504(2) 0.0434(6) Uani 1 1 d . . . . .
H00I H 0.5202 0.8242 0.9494 0.052 Uiso 1 1 calc R U . . .
C00J C 0.0831(4) 0.3331(2) 0.7466(2) 0.0424(6) Uani 1 1 d . . . . .
H00J H 0.0134 0.3384 0.6996 0.051 Uiso 1 1 calc R U . . .
C00K C 0.2570(4) 0.5156(3) 0.2742(2) 0.0476(7) Uani 1 1 d . . . . .
C00L C 0.1989(4) 0.5818(2) 0.60503(19) 0.0407(6) Uani 1 1 d . . . . .
H00L H 0.1652 0.6340 0.5950 0.049 Uiso 1 1 calc R U . . .
C00M C 0.2289(4) 0.6951(2) 1.02706(19) 0.0429(6) Uani 1 1 d . . . . .
H00M H 0.1705 0.6993 1.0790 0.051 Uiso 1 1 calc R U . . .
C00N C 0.0580(4) 0.2438(2) 0.7549(2) 0.0439(7) Uani 1 1 d . . . . .
H00N H -0.0258 0.1882 0.7121 0.053 Uiso 1 1 calc R U . . .
N00O N 0.0797(5) -0.0387(2) 0.7615(3) 0.0709(9) Uani 1 1 d . . . . .
C00P C 0.1285(4) 0.1386(2) 0.8331(2) 0.0485(7) Uani 1 1 d . . . . .
C00Q C 0.2777(4) 0.3183(2) 0.8883(2) 0.0447(7) Uani 1 1 d . . . . .
H00Q H 0.3419 0.3140 0.9375 0.054 Uiso 1 1 calc R U . . .
C00R C 0.2671(4) 0.5946(2) 0.4287(2) 0.0443(7) Uani 1 1 d . . . . .
H00R H 0.2751 0.6534 0.4808 0.053 Uiso 1 1 calc R U . . .
C00S C 0.1008(5) 0.0422(3) 0.9218(3) 0.0572(8) Uani 1 1 d . . . . .
H00S H 0.0998 0.0379 0.9787 0.069 Uiso 1 1 calc R U . . .
C00T C 0.3869(5) 0.8814(2) 1.1957(2) 0.0502(7) Uani 1 1 d . . . . .
H00T H 0.3822 0.8246 1.2072 0.060 Uiso 1 1 calc R U . . .
C00U C 0.2473(4) 0.4258(3) 0.2783(2) 0.0505(8) Uani 1 1 d . . . . .
H00U H 0.2412 0.3686 0.2250 0.061 Uiso 1 1 calc R U . . .
C00V C 0.2466(4) 0.4210(2) 0.3630(2) 0.0459(7) Uani 1 1 d . . . . .
H00V H 0.2412 0.3603 0.3675 0.055 Uiso 1 1 calc R U . . .
C00W C 0.4048(5) 0.9720(3) 1.2669(2) 0.0555(8) Uani 1 1 d . . . . .
H00W H 0.4116 0.9781 1.3276 0.067 Uiso 1 1 calc R U . . .
C00X C 0.3870(5) 0.9620(2) 1.0954(2) 0.0538(8) Uani 1 1 d . . . . .
H00X H 0.3819 0.9583 1.0355 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.1251(5) 0.1320(3) 0.9165(3) 0.0575(9) Uani 1 1 d . . . . .
H00Y H 0.1396 0.1898 0.9702 0.069 Uiso 1 1 calc R U . . .
N00Z N 0.2495(5) 0.5249(3) 0.1169(2) 0.0780(11) Uani 1 1 d . . . . .
C010 C 0.4123(5) 1.0532(2) 1.2475(2) 0.0547(8) Uani 1 1 d . . . . .
C011 C 0.0783(5) -0.0395(3) 0.8445(3) 0.0592(9) Uani 1 1 d . . . . .
C012 C 0.2537(5) 0.5224(3) 0.1866(2) 0.0569(9) Uani 1 1 d . . . . .
C013 C 0.1060(5) 0.0506(3) 0.7557(3) 0.0616(9) Uani 1 1 d . . . . .
H013 H 0.1091 0.0529 0.6981 0.074 Uiso 1 1 calc R U . . .
N014 N 0.0172(7) -0.2083(3) 0.8565(3) 0.0949(13) Uani 1 1 d . . . . .
C015 C 0.0460(6) -0.1347(3) 0.8506(3) 0.0703(11) Uani 1 1 d . . . . .
C017 C 0.4228(6) 1.1493(3) 1.3218(3) 0.0743(11) Uani 1 1 d . . . . .
N018 N 0.4268(8) 1.2230(3) 1.3804(3) 0.1078(16) Uani 1 1 d . . . . .
O2 O -0.0351(12) 0.1997(5) 0.4088(6) 0.098(3) Uani 0.517(15) 1 d D . . . .
H2A H -0.008(8) 0.189(4) 0.456(2) 0.023(14) Uiso 0.5 1 d D . P . .
H2B H -0.06(5) 0.143(4) 0.367(5) 0.35(19) Uiso 0.5 1 d D . P . .
O1 O -0.1567(13) 0.1050(7) 0.5190(7) 0.147(4) Uani 0.72(2) 1 d D . . . .
H1A H -0.175(15) 0.058(10) 0.536(13) 0.19(10) Uiso 0.5 1 d D . P . .
H1B H -0.265(6) 0.104(8) 0.499(7) 0.08(4) Uiso 0.5 1 d D . P . .
O3 O 0.2387(12) 0.1071(7) 0.5464(7) 0.207(7) Uani 0.79(2) 1 d D . . . .
H3A H 0.297(8) 0.083(4) 0.502(3) 0.039(17) Uiso 0.5 1 d D . P . .
H3B H 0.180(6) 0.141(3) 0.530(3) 0.007(11) Uiso 0.5 1 d D . P . .
O4 O 0.5938(8) 0.1949(3) 0.6300(4) 0.099(2) Uani 0.797(14) 1 d D . . . .
H4A H 0.61(2) 0.225(7) 0.596(7) 0.17(7) Uiso 0.5 1 d D . P . .
H4B H 0.536(5) 0.233(3) 0.671(2) 0.004(10) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C004 1.419(3) . ?
N001 C008 1.422(3) . ?
N001 C00G 1.422(3) . ?
N002 C00K 1.347(4) . ?
N002 C00R 1.333(4) . ?
C003 C005 1.394(4) . ?
C003 C00H 1.474(4) . ?
C003 C00L 1.396(4) . ?
C004 C009 1.390(4) . ?
C004 C00D 1.391(4) . ?
C005 H005 0.9400 . ?
C005 C009 1.383(4) . ?
C006 C00C 1.476(4) . ?
C006 C00T 1.386(4) . ?
C006 C00X 1.396(4) . ?
N007 C00X 1.325(4) . ?
N007 C010 1.341(5) . ?
C008 C00B 1.387(4) . ?
C008 C00E 1.396(4) . ?
C009 H009 0.9400 . ?
C00A H00A 0.9400 . ?
C00A C00G 1.388(4) . ?
C00A C00Q 1.384(4) . ?
C00B H00B 0.9400 . ?
C00B C00M 1.377(4) . ?
C00C C00I 1.400(4) . ?
C00C C00M 1.387(4) . ?
C00D H00D 0.9400 . ?
C00D C00L 1.379(4) . ?
C00E H00E 0.9400 . ?
C00E C00I 1.376(4) . ?
C00F C00N 1.390(4) . ?
C00F C00P 1.483(4) . ?
C00F C00Q 1.389(4) . ?
C00G C00J 1.396(4) . ?
C00H C00R 1.405(4) . ?
C00H C00V 1.394(4) . ?
C00I H00I 0.9400 . ?
C00J H00J 0.9400 . ?
C00J C00N 1.383(4) . ?
C00K C00U 1.371(5) . ?
C00K C012 1.450(4) . ?
C00L H00L 0.9400 . ?
C00M H00M 0.9400 . ?
C00N H00N 0.9400 . ?
N00O C011 1.337(5) . ?
N00O C013 1.364(5) . ?
C00P C00Y 1.381(5) . ?
C00P C013 1.393(5) . ?
C00Q H00Q 0.9400 . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00S C00Y 1.369(4) . ?
C00S C011 1.340(6) . ?
C00T H00T 0.9400 . ?
C00T C00W 1.374(4) . ?
C00U H00U 0.9400 . ?
C00U C00V 1.388(4) . ?
C00V H00V 0.9400 . ?
C00W H00W 0.9400 . ?
C00W C010 1.370(5) . ?
C00X H00X 0.9400 . ?
C00Y H00Y 0.9400 . ?
N00Z C012 1.134(4) . ?
C010 C017 1.459(5) . ?
C011 C015 1.452(5) . ?
C013 H013 0.9400 . ?
N014 C015 1.131(5) . ?
C017 N018 1.135(5) . ?
O2 H2A 0.861(10) . ?
O2 H2B 0.841(10) . ?
O1 H1A 0.844(10) . ?
O1 H1B 0.852(10) . ?
O3 H3A 0.844(10) . ?
O3 H3B 0.847(10) . ?
O4 H4A 0.839(10) . ?
O4 H4B 0.877(10) . ?

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
C004 N001 C008 120.0(2) . . ?
C004 N001 C00G 120.2(2) . . ?
C008 N001 C00G 119.8(2) . . ?
C00R N002 C00K 116.8(3) . . ?
C005 C003 C00H 121.1(2) . . ?
C005 C003 C00L 117.1(2) . . ?
C00L C003 C00H 121.8(2) . . ?
C009 C004 N001 121.0(2) . . ?
C009 C004 C00D 118.2(2) . . ?
C00D C004 N001 120.8(2) . . ?
C003 C005 H005 119.2 . . ?
C009 C005 C003 121.6(3) . . ?
C009 C005 H005 119.2 . . ?
C00T C006 C00C 122.1(3) . . ?
C00T C006 C00X 116.8(3) . . ?
C00X C006 C00C 121.1(3) . . ?
C00X N007 C010 116.3(3) . . ?
C00B C008 N001 120.6(3) . . ?
C00B C008 C00E 118.6(3) . . ?
C00E C008 N001 120.8(2) . . ?
C004 C009 H009 119.6 . . ?
C005 C009 C004 120.7(3) . . ?
C005 C009 H009 119.6 . . ?
C00G C00A H00A 119.8 . . ?
C00Q C00A H00A 119.8 . . ?
C00Q C00A C00G 120.4(3) . . ?
C008 C00B H00B 119.7 . . ?
C00M C00B C008 120.7(3) . . ?
C00M C00B H00B 119.7 . . ?
C00I C00C C006 121.2(3) . . ?
C00M C00C C006 120.6(2) . . ?
C00M C00C C00I 118.1(3) . . ?
C004 C00D H00D 119.6 . . ?
C00L C00D C004 120.8(3) . . ?
C00L C00D H00D 119.6 . . ?
C008 C00E H00E 119.7 . . ?
C00I C00E C008 120.6(3) . . ?
C00I C00E H00E 119.7 . . ?
C00N C00F C00P 120.4(3) . . ?
C00Q C00F C00N 118.4(3) . . ?
C00Q C00F C00P 121.1(3) . . ?
C00A C00G N001 120.6(3) . . ?
C00A C00G C00J 118.9(3) . . ?
C00J C00G N001 120.5(2) . . ?
C00R C00H C003 120.9(3) . . ?
C00V C00H C003 122.5(3) . . ?
C00V C00H C00R 116.6(3) . . ?
C00C C00I H00I 119.6 . . ?
C00E C00I C00C 120.7(3) . . ?
C00E C00I H00I 119.6 . . ?
C00G C00J H00J 119.9 . . ?
C00N C00J C00G 120.2(3) . . ?
C00N C00J H00J 119.9 . . ?
N002 C00K C00U 123.7(3) . . ?
N002 C00K C012 116.4(3) . . ?
C00U C00K C012 119.9(3) . . ?
C003 C00L H00L 119.2 . . ?
C00D C00L C003 121.6(3) . . ?
C00D C00L H00L 119.2 . . ?
C00B C00M C00C 121.2(3) . . ?
C00B C00M H00M 119.4 . . ?
C00C C00M H00M 119.4 . . ?
C00F C00N H00N 119.5 . . ?
C00J C00N C00F 121.0(3) . . ?
C00J C00N H00N 119.5 . . ?
C011 N00O C013 117.8(4) . . ?
C00Y C00P C00F 121.7(3) . . ?
C00Y C00P C013 117.3(3) . . ?
C013 C00P C00F 121.0(3) . . ?
C00A C00Q C00F 121.0(3) . . ?
C00A C00Q H00Q 119.5 . . ?
C00F C00Q H00Q 119.5 . . ?
N002 C00R C00H 124.5(3) . . ?
N002 C00R H00R 117.8 . . ?
C00H C00R H00R 117.8 . . ?
C00Y C00S H00S 120.6 . . ?
C011 C00S H00S 120.6 . . ?
C011 C00S C00Y 118.7(3) . . ?
C006 C00T H00T 120.1 . . ?
C00W C00T C006 119.7(3) . . ?
C00W C00T H00T 120.1 . . ?
C00K C00U H00U 120.7 . . ?
C00K C00U C00V 118.7(3) . . ?
C00V C00U H00U 120.7 . . ?
C00H C00V H00V 120.1 . . ?
C00U C00V C00H 119.7(3) . . ?
C00U C00V H00V 120.1 . . ?
C00T C00W H00W 120.8 . . ?
C010 C00W C00T 118.5(3) . . ?
C010 C00W H00W 120.8 . . ?
C006 C00X H00X 117.7 . . ?
N007 C00X C006 124.7(3) . . ?
N007 C00X H00X 117.7 . . ?
C00P C00Y H00Y 119.6 . . ?
C00S C00Y C00P 120.7(4) . . ?
C00S C00Y H00Y 119.6 . . ?
N007 C010 C00W 124.1(3) . . ?
N007 C010 C017 116.6(3) . . ?
C00W C010 C017 119.3(4) . . ?
N00O C011 C00S 123.8(3) . . ?
N00O C011 C015 117.9(4) . . ?
C00S C011 C015 118.3(4) . . ?
N00Z C012 C00K 178.0(4) . . ?
N00O C013 C00P 121.6(4) . . ?
N00O C013 H013 119.2 . . ?
C00P C013 H013 119.2 . . ?
N014 C015 C011 178.3(6) . . ?
N018 C017 C010 178.2(5) . . ?
H2A O2 H2B 103(3) . . ?
H1A O1 H1B 102(3) . . ?
H3A O3 H3B 103(2) . . ?
H4A O4 H4B 102(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
N001 C004 C009 C005 -179.5(3) . . . . ?
N001 C004 C00D C00L 179.1(3) . . . . ?
N001 C008 C00B C00M -179.3(3) . . . . ?
N001 C008 C00E C00I 177.4(3) . . . . ?
N001 C00G C00J C00N 176.5(3) . . . . ?
N002 C00K C00U C00V 1.1(5) . . . . ?
C003 C005 C009 C004 0.7(4) . . . . ?
C003 C00H C00R N002 -179.2(3) . . . . ?
C003 C00H C00V C00U 178.9(3) . . . . ?
C004 N001 C008 C00B 145.1(3) . . . . ?
C004 N001 C008 C00E -34.8(4) . . . . ?
C004 N001 C00G C00A 142.1(3) . . . . ?
C004 N001 C00G C00J -37.4(4) . . . . ?
C004 C00D C00L C003 0.2(5) . . . . ?
C005 C003 C00H C00R -158.8(3) . . . . ?
C005 C003 C00H C00V 20.4(4) . . . . ?
C005 C003 C00L C00D 0.7(4) . . . . ?
C006 C00C C00I C00E -178.5(3) . . . . ?
C006 C00C C00M C00B 176.7(3) . . . . ?
C006 C00T C00W C010 -0.4(5) . . . . ?
C008 N001 C004 C009 149.6(3) . . . . ?
C008 N001 C004 C00D -30.1(4) . . . . ?
C008 N001 C00G C00A -36.8(4) . . . . ?
C008 N001 C00G C00J 143.6(3) . . . . ?
C008 C00B C00M C00C 1.7(5) . . . . ?
C008 C00E C00I C00C 2.0(5) . . . . ?
C009 C004 C00D C00L -0.6(4) . . . . ?
C00A C00G C00J C00N -3.0(4) . . . . ?
C00B C008 C00E C00I -2.5(4) . . . . ?
C00C C006 C00T C00W -177.1(3) . . . . ?
C00C C006 C00X N007 177.1(3) . . . . ?
C00D C004 C009 C005 0.2(4) . . . . ?
C00E C008 C00B C00M 0.7(4) . . . . ?
C00F C00P C00Y C00S -179.9(3) . . . . ?
C00F C00P C013 N00O -179.3(3) . . . . ?
C00G N001 C004 C009 -29.4(4) . . . . ?
C00G N001 C004 C00D 151.0(3) . . . . ?
C00G N001 C008 C00B -35.9(4) . . . . ?
C00G N001 C008 C00E 144.1(3) . . . . ?
C00G C00A C00Q C00F 0.9(5) . . . . ?
C00G C00J C00N C00F 2.3(5) . . . . ?
C00H C003 C005 C009 179.4(3) . . . . ?
C00H C003 C00L C00D -179.8(3) . . . . ?
C00I C00C C00M C00B -2.3(4) . . . . ?
C00K N002 C00R C00H 0.1(5) . . . . ?
C00K C00U C00V C00H 0.6(5) . . . . ?
C00L C003 C005 C009 -1.1(4) . . . . ?
C00L C003 C00H C00R 21.7(4) . . . . ?
C00L C003 C00H C00V -159.1(3) . . . . ?
C00M C00C C00I C00E 0.4(4) . . . . ?
C00N C00F C00P C00Y -141.4(3) . . . . ?
C00N C00F C00P C013 38.5(4) . . . . ?
C00N C00F C00Q C00A -1.7(5) . . . . ?
C00P C00F C00N C00J -179.2(3) . . . . ?
C00P C00F C00Q C00A 177.6(3) . . . . ?
C00Q C00A C00G N001 -178.1(3) . . . . ?
C00Q C00A C00G C00J 1.5(4) . . . . ?
C00Q C00F C00N C00J 0.1(5) . . . . ?
C00Q C00F C00P C00Y 39.4(4) . . . . ?
C00Q C00F C00P C013 -140.7(3) . . . . ?
C00R N002 C00K C00U -1.5(5) . . . . ?
C00R N002 C00K C012 178.2(3) . . . . ?
C00R C00H C00V C00U -1.8(4) . . . . ?
C00T C006 C00C C00I -141.6(3) . . . . ?
C00T C006 C00C C00M 39.5(4) . . . . ?
C00T C006 C00X N007 -1.0(5) . . . . ?
C00T C00W C010 N007 -0.4(6) . . . . ?
C00T C00W C010 C017 177.2(3) . . . . ?
C00V C00H C00R N002 1.5(5) . . . . ?
C00X C006 C00C C00I 40.4(4) . . . . ?
C00X C006 C00C C00M -138.5(3) . . . . ?
C00X C006 C00T C00W 1.0(5) . . . . ?
C00X N007 C010 C00W 0.4(5) . . . . ?
C00X N007 C010 C017 -177.3(3) . . . . ?
C00Y C00P C013 N00O 0.7(5) . . . . ?
C00Y C00S C011 N00O 0.6(6) . . . . ?
C00Y C00S C011 C015 -177.8(4) . . . . ?
C010 N007 C00X C006 0.4(5) . . . . ?
C011 N00O C013 C00P -0.8(5) . . . . ?
C011 C00S C00Y C00P -0.7(5) . . . . ?
C012 C00K C00U C00V -178.6(3) . . . . ?
C013 N00O C011 C00S 0.2(6) . . . . ?
C013 N00O C011 C015 178.6(4) . . . . ?
C013 C00P C00Y C00S 0.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method 6
_olex2_submission_original_sample_id SBN
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
