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

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

data_wq20220713-3t
_database_code_depnum_ccdc_archive 'CCDC 2361481'
loop_
_audit_author_name
_audit_author_address
wxa
;wxa
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N10'
_chemical_formula_sum            'C24 H18 N10'
_chemical_formula_weight         446.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.42054(13)
_cell_length_b                   20.9619(2)
_cell_length_c                   15.44455(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.1582(11)
_cell_angle_gamma                90
_cell_volume                     2710.39(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5940
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.160
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  59.00   0.50    0.13    --   48.70  77.00   0.00   66
  2  ω     26.00  61.00   0.50    0.13    --   48.70  77.00  60.00   70
  3  ω     29.00  60.00   0.50    0.13    --   48.70  71.00 -47.90   62
  4  ω     34.00  62.00   0.50    0.13    --   48.70  57.00 -60.00   56
  5  ω     34.00  71.00   0.50    0.13    --   48.70  57.00-120.00   74
  6  ω     35.00  88.00   0.50    0.13    --   48.70  57.00-180.00  106
  7  ω     37.00  62.00   0.50    0.13    --   48.70  37.00-150.00   50
  8  ω     26.00  52.00   0.50    0.13    --   48.70  77.00-150.00   52
  9  ω     37.00 122.00   0.50    0.13    --   48.70  19.00-150.00  170
 10  ω     38.00 121.00   0.50    0.13    --   48.70  37.00 -90.00  166
 11  ω     36.00  93.00   0.50    0.13    --   48.70  37.00  30.00  114
 12  ω     45.00 122.00   0.50    0.13    --   48.70  37.00  90.00  154
 13  ω    102.00 127.00   0.50    0.50    --  103.25 130.00 -81.00   50
 14  ω    148.00 176.00   0.50    0.50    --  103.25  77.00  30.00   56
 15  ω     71.00  96.00   0.50    0.13    --   48.70 139.00  93.00   50
 16  ω    107.00 133.00   0.50    0.50    --  103.25 139.00  93.00   52
 17  ω     81.00 107.00   0.50    0.50    --  103.25  77.00  30.00   52
 18  ω     88.00 121.00   0.50    0.50    --  103.25  59.00  70.55   66
 19  ω     39.00 107.00   0.50    0.50    --  103.25 -77.00 -60.00  136
 20  ω     31.00 109.00   0.50    0.50    --  103.25 -77.00-180.00  156
 21  ω     31.00 107.00   0.50    0.50    --  103.25 -77.00   0.00  152
 22  ω     37.00 109.00   0.50    0.50    --  103.25 -77.00  60.00  144
 23  ω     31.00 108.00   0.50    0.50    --  103.25 -77.00 120.00  154
 24  ω     44.00  70.00   0.50    0.13    --   48.70-139.00  32.00   52
 25  ω     74.00 120.00   0.50    0.50    --  103.25-139.00  32.00   92
 26  ω     67.00 116.00   0.50    0.50    --  103.25-130.00-153.00   98
 27  ω     22.00  99.00   0.50    0.13    --   48.70-130.00-153.00  154
 28  ω    -75.00 -26.00   0.50    0.13    --  -48.70 -77.00  90.00   98
 29  ω    -63.00 -27.00   0.50    0.13    --  -48.70 -77.00 120.00   72
 30  ω    -89.00 -26.00   0.50    0.13    --  -48.70 -77.00  60.00  126
 31  ω    -69.00 -26.00   0.50    0.13    --  -48.70 -77.00   0.00   86
 32  ω    -72.00 -26.00   0.50    0.13    --  -48.70 -77.00 -60.00   92
 33  ω    -62.00 -26.00   0.50    0.13    --  -48.70 -77.00 150.00   72
 34  ω    -86.00 -26.00   0.50    0.13    --  -48.70 -77.00 -90.00  120
 35  ω    -76.00 -26.00   0.50    0.13    --  -48.70 -77.00-120.00  100
 36  ω    -62.00 -26.00   0.50    0.13    --  -48.70 -77.00-180.00   72
 37  ω   -169.00 -77.00   0.50    0.50    -- -101.00 -80.00 -74.05  184
 38  ω   -103.00 -77.00   0.50    0.50    -- -101.00 -80.00-171.30   52
 39  ω   -111.00 -77.00   0.50    0.50    -- -101.00 -80.00-149.19   68
 40  ω   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00-180.00   56
 41  ω   -172.00-147.00   0.50    0.50    -- -101.00 -78.00  85.96   50
 42  ω   -172.00 -78.00   0.50    0.50    -- -101.00 -78.00 164.46  188
 43  ω   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 170.38   52
 44  ω   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00 104.13   56
 45  ω   -107.00 -78.00   0.50    0.50    -- -101.00 -78.00  85.96   58
 46  ω   -173.00-120.00   0.50    0.50    -- -101.00 -77.00 104.13  106
 47  ω   -105.00 -78.00   0.50    0.50    -- -101.00 -77.00   0.00   54
 48  ω   -117.00 -78.00   0.50    0.50    -- -101.00 -77.00 -30.00   78
 49  ω   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00-120.00   56
 50  ω   -168.00-119.00   0.50    0.50    -- -101.00 -77.00 -90.00   98
 51  ω   -156.00-116.00   0.50    0.50    -- -101.00 -77.00-120.00   80
 52  ω   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 -90.00   52
 53  ω   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00  22.26   56
 54  ω   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 -60.00   52
 55  ω   -105.00 -78.00   0.50    0.50    -- -101.00 -77.00  60.00   54
 56  ω   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 120.00   52
 57  ω   -171.00 -78.00   0.50    0.50    -- -101.00 -77.00 150.00  186
 58  ω   -172.00-144.00   0.50    0.50    -- -101.00 -77.00 120.00   56
 59  ω   -173.00 -80.00   0.50    0.50    -- -101.00 -73.00 -13.74  186
 60  ω   -166.00 -80.00   0.50    0.50    -- -101.00 -73.00   7.53  172
 61  ω   -173.00-107.00   0.50    0.50    -- -101.00 -76.00 -43.61  132
 62  ω   -103.00 -78.00   0.50    0.50    -- -101.00 -76.00 -43.61   50
 63  ω   -131.00 -80.00   0.50    0.50    -- -101.00 -72.00 -59.54  102
 64  ω   -145.00-120.00   0.50    0.50    -- -101.00 -77.00 -30.00   50
 65  ω   -173.00 -81.00   0.50    0.50    -- -101.00 -71.00  26.19  184
 66  ω   -168.00-128.00   0.50    0.50    -- -101.00 -71.00  34.62   80
 67  ω   -125.00 -81.00   0.50    0.50    -- -101.00 -71.00  34.62   88
 68  ω   -166.00-126.00   0.50    0.50    -- -101.00 -69.00-105.54   80
 69  ω   -165.00-140.00   0.50    0.50    -- -101.00 -72.00 -59.54   50
 70  ω   -148.00-117.00   0.50    0.50    -- -101.00 -72.00-138.85   62
 71  ω   -113.00 -81.00   0.50    0.50    -- -101.00 -70.00-119.86   64
 72  ω   -106.00 -81.00   0.50    0.50    -- -101.00 -69.00-105.54   50
 73  ω   -106.00 -80.00   0.50    0.50    -- -101.00 -72.00-138.85   52
 74  ω   -165.00 -82.00   0.50    0.50    -- -101.00 -67.00-155.87  166
 75  ω   -171.00-146.00   0.50    0.50    -- -101.00 -65.00-152.64   50
 76  ω   -108.00 -83.00   0.50    0.50    -- -101.00 -65.00-152.64   50
 77  ω   -114.00 -81.00   0.50    0.50    -- -101.00 -69.00  43.83   66
 78  ω   -170.00 -84.00   0.50    0.50    -- -101.00 -61.00  60.00  172
 79  ω   -172.00 -83.00   0.50    0.50    -- -101.00 -65.00  85.02  178
 80  ω   -109.00 -84.00   0.50    0.50    -- -101.00 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117165000
_diffrn_orient_matrix_UB_12      -0.0337989000
_diffrn_orient_matrix_UB_13      0.0876602000
_diffrn_orient_matrix_UB_21      0.0005086000
_diffrn_orient_matrix_UB_22      -0.0652375000
_diffrn_orient_matrix_UB_23      -0.0459314000
_diffrn_orient_matrix_UB_31      0.1836179000
_diffrn_orient_matrix_UB_32      -0.0019608000
_diffrn_orient_matrix_UB_33      0.0164974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4637
_reflns_number_total             5465
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      2.636
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3196
_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:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.8552(3) 0.35961(10) 0.48062(14) 0.0450(5) Uani 1 1 d . . . . .
N002 N 0.8694(3) 0.57854(10) 1.02537(14) 0.0475(6) Uani 1 1 d . . . . .
N003 N 0.7645(3) 0.58823(10) 0.65925(13) 0.0481(6) Uani 1 1 d . . . . .
N006 N 0.4895(4) 0.80973(11) 0.50256(18) 0.0603(7) Uani 1 1 d . . . . .
N007 N 0.8819(4) 0.28824(12) 0.37994(16) 0.0601(7) Uani 1 1 d . . . . .
N008 N 0.8938(4) 0.25723(12) 0.45996(17) 0.0606(7) Uani 1 1 d . . . . .
N009 N 0.8656(4) 0.54681(12) 1.15988(15) 0.0644(7) Uani 1 1 d . . . . .
C00A C 0.7912(3) 0.53268(11) 0.61135(15) 0.0404(5) Uani 1 1 d . . . . .
C00B C 0.7907(3) 0.58583(11) 0.75216(15) 0.0429(6) Uani 1 1 d . . . . .
C00C C 0.8356(3) 0.41914(11) 0.52328(16) 0.0415(6) Uani 1 1 d . . . . .
C00D C 0.8433(3) 0.58127(11) 0.93228(15) 0.0421(6) Uani 1 1 d . . . . .
C00E C 0.6955(3) 0.64384(11) 0.61977(15) 0.0430(6) Uani 1 1 d . . . . .
C00F C 0.7266(4) 0.46355(12) 0.48728(16) 0.0466(6) Uani 1 1 d . . . . .
H00F H 0.668573 0.455696 0.433656 0.056 Uiso 1 1 calc R U . . .
C00G C 0.9034(3) 0.48811(12) 0.64531(16) 0.0464(6) Uani 1 1 d . . . . .
H00G H 0.964024 0.496255 0.698070 0.056 Uiso 1 1 calc R U . . .
C00H C 0.7042(3) 0.51966(12) 0.53123(16) 0.0452(6) Uani 1 1 d . . . . .
H00H H 0.629850 0.549239 0.507072 0.054 Uiso 1 1 calc R U . . .
C00I C 0.9256(3) 0.43213(12) 0.60181(17) 0.0461(6) Uani 1 1 d . . . . .
H00I H 1.001371 0.402833 0.625174 0.055 Uiso 1 1 calc R U . . .
N00J N 0.9422(5) 0.60430(14) 1.16117(16) 0.0793(10) Uani 1 1 d . . . . .
C00K C 0.5619(4) 0.75408(13) 0.54371(19) 0.0519(7) Uani 1 1 d . . . . .
C00L C 0.8775(4) 0.30103(13) 0.5183(2) 0.0546(7) Uani 1 1 d . . . . .
H00L H 0.880611 0.293325 0.577741 0.065 Uiso 1 1 calc R U . . .
C00M C 0.7410(4) 0.66600(13) 0.54134(18) 0.0501(6) Uani 1 1 d . . . . .
H00M H 0.816817 0.643530 0.514059 0.060 Uiso 1 1 calc R U . . .
C00N C 0.7175(4) 0.53999(14) 0.79798(17) 0.0568(7) Uani 1 1 d . . . . .
H00N H 0.650036 0.510373 0.768122 0.068 Uiso 1 1 calc R U . . .
C00O C 0.8583(4) 0.34859(13) 0.39401(17) 0.0513(7) Uani 1 1 d . . . . .
H00O H 0.845424 0.379732 0.350946 0.062 Uiso 1 1 calc R U . . .
C00P C 0.6750(4) 0.72103(13) 0.50317(19) 0.0533(7) Uani 1 1 d . . . . .
H00P H 0.706567 0.735595 0.450765 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.9156(4) 0.62817(14) 0.88726(17) 0.0566(8) Uani 1 1 d . . . . .
H00Q H 0.981220 0.658321 0.917287 0.068 Uiso 1 1 calc R U . . .
C00R C 0.7434(4) 0.53749(14) 0.88811(18) 0.0580(8) Uani 1 1 d . . . . .
H00R H 0.693427 0.506387 0.918519 0.070 Uiso 1 1 calc R U . . .
C00S C 0.5815(4) 0.67770(15) 0.6594(2) 0.0573(7) Uani 1 1 d . . . . .
H00S H 0.548316 0.662978 0.711291 0.069 Uiso 1 1 calc R U . . .
C00T C 0.8899(4) 0.63001(13) 0.79765(17) 0.0551(7) Uani 1 1 d . . . . .
H00T H 0.939640 0.661228 0.767341 0.066 Uiso 1 1 calc R U . . .
C00U C 0.8246(4) 0.53281(14) 1.07880(17) 0.0584(8) Uani 1 1 d . . . . .
H00U H 0.770923 0.495744 1.059918 0.070 Uiso 1 1 calc R U . . .
N00V N 0.3799(5) 0.87516(16) 0.4044(2) 0.0862(10) Uani 1 1 d . . . . .
C00W C 0.5170(4) 0.73323(15) 0.6221(2) 0.0614(8) Uani 1 1 d . . . . .
H00W H 0.443211 0.756456 0.649932 0.074 Uiso 1 1 calc R U . . .
C00X C 0.9431(5) 0.62222(16) 1.08082(19) 0.0725(11) Uani 1 1 d . . . . .
H00X H 0.988287 0.659992 1.063505 0.087 Uiso 1 1 calc R U . . .
N00Y N 0.3785(6) 0.90341(18) 0.4830(3) 0.1049(14) Uani 1 1 d . . . . .
C00Z C 0.4463(5) 0.81971(17) 0.4174(3) 0.0749(10) Uani 1 1 d . . . . .
H00Z H 0.461910 0.790681 0.373561 0.090 Uiso 1 1 calc R U . . .
C010 C 0.4442(7) 0.86341(19) 0.5389(3) 0.0970(16) Uani 1 1 d . . . . .
H010 H 0.458450 0.871156 0.598518 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00C 1.429(3) . ?
N001 C00L 1.363(3) . ?
N001 C00O 1.360(3) . ?
N002 C00D 1.432(3) . ?
N002 C00U 1.345(3) . ?
N002 C00X 1.357(4) . ?
N003 C00A 1.411(3) . ?
N003 C00B 1.429(3) . ?
N003 C00E 1.411(3) . ?
N006 C00K 1.433(3) . ?
N006 C00Z 1.343(5) . ?
N006 C010 1.332(5) . ?
N007 N008 1.390(4) . ?
N007 C00O 1.302(4) . ?
N008 C00L 1.304(4) . ?
N009 N00J 1.366(4) . ?
N009 C00U 1.296(4) . ?
C00A C00G 1.390(4) . ?
C00A C00H 1.396(3) . ?
C00B C00N 1.377(4) . ?
C00B C00T 1.387(4) . ?
C00C C00F 1.382(4) . ?
C00C C00I 1.386(4) . ?
C00D C00Q 1.383(4) . ?
C00D C00R 1.376(4) . ?
C00E C00M 1.389(4) . ?
C00E C00S 1.387(4) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.381(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.375(4) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
N00J C00X 1.298(4) . ?
C00K C00P 1.381(4) . ?
C00K C00W 1.378(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.384(4) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.387(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.378(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00W 1.384(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
N00V N00Y 1.351(5) . ?
N00V C00Z 1.296(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
N00Y C010 1.285(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?

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
C00L N001 C00C 127.4(2) . . ?
C00O N001 C00C 128.1(2) . . ?
C00O N001 C00L 104.5(2) . . ?
C00U N002 C00D 128.4(2) . . ?
C00U N002 C00X 103.5(2) . . ?
C00X N002 C00D 128.1(2) . . ?
C00A N003 C00B 118.78(19) . . ?
C00A N003 C00E 122.5(2) . . ?
C00E N003 C00B 118.35(19) . . ?
C00Z N006 C00K 128.2(3) . . ?
C010 N006 C00K 129.0(3) . . ?
C010 N006 C00Z 102.8(3) . . ?
C00O N007 N008 107.7(2) . . ?
C00L N008 N007 106.4(2) . . ?
C00U N009 N00J 106.9(2) . . ?
C00G C00A N003 119.8(2) . . ?
C00G C00A C00H 118.3(2) . . ?
C00H C00A N003 121.9(2) . . ?
C00N C00B N003 120.7(2) . . ?
C00N C00B C00T 118.9(2) . . ?
C00T C00B N003 120.3(2) . . ?
C00F C00C N001 120.5(2) . . ?
C00F C00C C00I 119.8(2) . . ?
C00I C00C N001 119.7(2) . . ?
C00Q C00D N002 120.3(2) . . ?
C00R C00D N002 119.4(2) . . ?
C00R C00D C00Q 120.3(2) . . ?
C00M C00E N003 120.9(2) . . ?
C00S C00E N003 120.3(2) . . ?
C00S C00E C00M 118.8(2) . . ?
C00C C00F H00F 120.1 . . ?
C00H C00F C00C 119.7(2) . . ?
C00H C00F H00F 120.1 . . ?
C00A C00G H00G 119.6 . . ?
C00I C00G C00A 120.8(2) . . ?
C00I C00G H00G 119.6 . . ?
C00A C00H H00H 119.5 . . ?
C00F C00H C00A 121.0(2) . . ?
C00F C00H H00H 119.5 . . ?
C00C C00I H00I 119.8 . . ?
C00G C00I C00C 120.3(2) . . ?
C00G C00I H00I 119.8 . . ?
C00X N00J N009 107.0(2) . . ?
C00P C00K N006 119.3(3) . . ?
C00W C00K N006 120.3(3) . . ?
C00W C00K C00P 120.5(3) . . ?
N001 C00L H00L 124.5 . . ?
N008 C00L N001 111.1(3) . . ?
N008 C00L H00L 124.5 . . ?
C00E C00M H00M 119.5 . . ?
C00P C00M C00E 121.0(3) . . ?
C00P C00M H00M 119.5 . . ?
C00B C00N H00N 119.6 . . ?
C00B C00N C00R 120.8(3) . . ?
C00R C00N H00N 119.6 . . ?
N001 C00O H00O 124.8 . . ?
N007 C00O N001 110.4(2) . . ?
N007 C00O H00O 124.8 . . ?
C00K C00P C00M 119.3(3) . . ?
C00K C00P H00P 120.3 . . ?
C00M C00P H00P 120.3 . . ?
C00D C00Q H00Q 120.2 . . ?
C00T C00Q C00D 119.6(2) . . ?
C00T C00Q H00Q 120.2 . . ?
C00D C00R C00N 119.6(3) . . ?
C00D C00R H00R 120.2 . . ?
C00N C00R H00R 120.2 . . ?
C00E C00S H00S 119.8 . . ?
C00W C00S C00E 120.4(3) . . ?
C00W C00S H00S 119.8 . . ?
C00B C00T H00T 119.6 . . ?
C00Q C00T C00B 120.7(2) . . ?
C00Q C00T H00T 119.6 . . ?
N002 C00U H00U 124.2 . . ?
N009 C00U N002 111.6(2) . . ?
N009 C00U H00U 124.2 . . ?
C00Z N00V N00Y 107.4(3) . . ?
C00K C00W C00S 120.0(3) . . ?
C00K C00W H00W 120.0 . . ?
C00S C00W H00W 120.0 . . ?
N002 C00X H00X 124.5 . . ?
N00J C00X N002 111.0(3) . . ?
N00J C00X H00X 124.5 . . ?
C010 N00Y N00V 105.9(3) . . ?
N006 C00Z H00Z 124.5 . . ?
N00V C00Z N006 111.0(4) . . ?
N00V C00Z H00Z 124.5 . . ?
N006 C010 H010 123.5 . . ?
N00Y C010 N006 113.0(4) . . ?
N00Y C010 H010 123.5 . . ?

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 C00C C00F C00H 177.2(3) . . . . ?
N001 C00C C00I C00G -177.4(2) . . . . ?
N002 C00D C00Q C00T 179.7(3) . . . . ?
N002 C00D C00R C00N 179.9(3) . . . . ?
N003 C00A C00G C00I 176.7(3) . . . . ?
N003 C00A C00H C00F -176.8(3) . . . . ?
N003 C00B C00N C00R 179.8(3) . . . . ?
N003 C00B C00T C00Q 179.8(3) . . . . ?
N003 C00E C00M C00P -179.1(3) . . . . ?
N003 C00E C00S C00W 178.2(3) . . . . ?
N006 C00K C00P C00M -177.7(3) . . . . ?
N006 C00K C00W C00S 176.8(3) . . . . ?
N007 N008 C00L N001 0.1(4) . . . . ?
N008 N007 C00O N001 0.5(4) . . . . ?
N009 N00J C00X N002 0.0(5) . . . . ?
C00A N003 C00B C00N -53.6(4) . . . . ?
C00A N003 C00B C00T 126.7(3) . . . . ?
C00A N003 C00E C00M -42.7(4) . . . . ?
C00A N003 C00E C00S 137.8(3) . . . . ?
C00A C00G C00I C00C -0.3(4) . . . . ?
C00B N003 C00A C00G -28.7(4) . . . . ?
C00B N003 C00A C00H 149.1(3) . . . . ?
C00B N003 C00E C00M 144.7(3) . . . . ?
C00B N003 C00E C00S -34.8(4) . . . . ?
C00B C00N C00R C00D 0.0(5) . . . . ?
C00C N001 C00L N008 -178.9(3) . . . . ?
C00C N001 C00O N007 178.6(3) . . . . ?
C00C C00F C00H C00A 0.7(4) . . . . ?
C00D N002 C00U N009 -178.6(3) . . . . ?
C00D N002 C00X N00J 178.7(3) . . . . ?
C00D C00Q C00T C00B 0.8(5) . . . . ?
C00E N003 C00A C00G 158.8(3) . . . . ?
C00E N003 C00A C00H -23.4(4) . . . . ?
C00E N003 C00B C00N 119.3(3) . . . . ?
C00E N003 C00B C00T -60.4(4) . . . . ?
C00E C00M C00P C00K -0.3(5) . . . . ?
C00E C00S C00W C00K 2.1(6) . . . . ?
C00F C00C C00I C00G 2.0(4) . . . . ?
C00G C00A C00H C00F 1.0(4) . . . . ?
C00H C00A C00G C00I -1.2(4) . . . . ?
C00I C00C C00F C00H -2.2(4) . . . . ?
N00J N009 C00U N002 -0.3(4) . . . . ?
C00K N006 C00Z N00V 178.1(4) . . . . ?
C00K N006 C010 N00Y -178.1(4) . . . . ?
C00L N001 C00C C00F -140.1(3) . . . . ?
C00L N001 C00C C00I 39.2(4) . . . . ?
C00L N001 C00O N007 -0.5(4) . . . . ?
C00M C00E C00S C00W -1.3(5) . . . . ?
C00N C00B C00T C00Q 0.2(5) . . . . ?
C00O N001 C00C C00F 40.9(4) . . . . ?
C00O N001 C00C C00I -139.7(3) . . . . ?
C00O N001 C00L N008 0.3(4) . . . . ?
C00O N007 N008 C00L -0.4(4) . . . . ?
C00P C00K C00W C00S -2.0(5) . . . . ?
C00Q C00D C00R C00N 1.0(5) . . . . ?
C00R C00D C00Q C00T -1.4(5) . . . . ?
C00S C00E C00M C00P 0.4(5) . . . . ?
C00T C00B C00N C00R -0.6(5) . . . . ?
C00U N002 C00D C00Q -171.7(3) . . . . ?
C00U N002 C00D C00R 9.4(5) . . . . ?
C00U N002 C00X N00J -0.2(5) . . . . ?
C00U N009 N00J C00X 0.2(5) . . . . ?
N00V N00Y C010 N006 -0.1(7) . . . . ?
C00W C00K C00P C00M 1.1(5) . . . . ?
C00X N002 C00D C00Q 9.6(5) . . . . ?
C00X N002 C00D C00R -169.3(4) . . . . ?
C00X N002 C00U N009 0.3(4) . . . . ?
N00Y N00V C00Z N006 0.1(5) . . . . ?
C00Z N006 C00K C00P 37.9(5) . . . . ?
C00Z N006 C00K C00W -140.9(4) . . . . ?
C00Z N006 C010 N00Y 0.2(6) . . . . ?
C00Z N00V N00Y C010 0.0(6) . . . . ?
C010 N006 C00K C00P -144.3(5) . . . . ?
C010 N006 C00K C00W 36.9(6) . . . . ?
C010 N006 C00Z N00V -0.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.085 0.131 0.212 184.5 44.1 '0.212 DMF'
2 -0.927 0.369 0.712 184.5 44.0 '0.212 DMF'
3 -0.342 0.631 0.288 184.5 44.1 '0.212 DMF'
4 -0.309 0.869 0.788 184.5 44.1 '0.212 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.600
####################################################################### 
# 
# 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_wq20230323-2t
_database_code_depnum_ccdc_archive 'CCDC 2361483'
loop_
_audit_author_name
_audit_author_address
'Wang xiao ao'
;nan chang university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N10'
_chemical_formula_sum            'C24 H18 N10'
_chemical_formula_weight         446.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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                   8.2639(3)
_cell_length_b                   20.5086(8)
_cell_length_c                   12.6508(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.880(3)
_cell_angle_gamma                90
_cell_volume                     2139.16(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3280
_cell_measurement_theta_min      4.0750
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14321
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.934
_diffrn_reflns_theta_min         4.113
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -33.00   0.50    0.05    -- -101.00  64.00  21.00   78
  2  ω    -66.00 -40.00   0.50    0.05    -- -101.00  61.00  90.00   52
  3  ω    -51.00  12.00   0.50    0.05    --  -48.70  64.00  21.00  126
  4  ω    -68.00 -38.00   0.50    0.05    -- -101.00  61.00-120.00   60
  5  ω    -84.00 -45.00   0.50    0.05    -- -101.00 125.00  30.00   78
  6  ω   -171.00-110.00   0.50    0.05    -- -101.00 -30.00 120.00  122
  7  ω   -133.00 -88.00   0.50    0.05    -- -101.00 -45.00 150.00   90
  8  ω   -119.00 -74.00   0.50    0.05    --  -48.70-125.00  30.00   90
  9  ω   -119.00 -74.00   0.50    0.05    --  -48.70-125.00 -60.00   90
 10  ω   -100.00 -75.00   0.50    0.05    --  -48.70 -64.00-115.00   50
 11  ω   -170.00-136.00   0.50    0.05    -- -101.00 -64.00-115.00   68
 12  ω   -172.00-146.00   0.50    0.05    -- -101.00 -45.00 150.00   52
 13  ω    -23.00  64.00   0.50    0.05    --   48.70 -64.00-115.00  174
 14  ω     31.00  60.00   0.50    0.05    --  103.25 -64.00-115.00   58
 15  ω     32.00  98.00   0.50    0.05    --  103.25 -77.00 -90.00  132
 16  ω     39.00  75.00   0.50    0.05    --  103.25 -61.00  60.00   72
 17  ω     31.00  75.00   0.50    0.05    --  103.25 -61.00  90.00   88
 18  ω     94.00 171.00   0.50    0.05    --  103.25  45.00 -30.00  154
 19  ω    125.00 151.00   0.50    0.05    --  103.25  77.00  60.00   52
 20  ω     94.00 169.00   0.50    0.05    --  103.25  64.00  21.00  150
 21  ω    103.00 172.00   0.50    0.05    --  103.25  45.00 -60.00  138
 22  ω     66.00 114.00   0.50    0.05    --   48.70  64.00  21.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1127051000
_diffrn_orient_matrix_UB_12      -0.0389153000
_diffrn_orient_matrix_UB_13      -0.0788446000
_diffrn_orient_matrix_UB_21      -0.1463377000
_diffrn_orient_matrix_UB_22      0.0396206000
_diffrn_orient_matrix_UB_23      0.0334549000
_diffrn_orient_matrix_UB_31      0.0281832000
_diffrn_orient_matrix_UB_32      0.0506468000
_diffrn_orient_matrix_UB_33      -0.0868619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3643
_reflns_number_total             4212
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+0.4257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1196
_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:
 C6(H6), C19(H19), C10(H10), C9(H9), C18(H18), C5(H5), C12(H12), C13(H13),
 C16(H16), C15(H15), C2(H2), C3(H3), C26(H26), C29(H29), C21(H21), C31(H31),
 C34(H34), C24(H24)
;
_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
N25 N 0.53486(13) 0.25665(5) 0.41777(8) 0.0368(3) Uani 1 1 d . . . . .
N7 N 0.52614(15) 0.25325(5) 0.86148(8) 0.0397(3) Uani 1 1 d . . . . .
N20 N 0.26255(16) 0.47202(6) 1.05635(10) 0.0468(3) Uani 1 1 d . . . . .
N30 N 0.73499(16) 0.03521(6) 1.10500(10) 0.0482(3) Uani 1 1 d . . . . .
N27 N 0.47132(17) 0.23359(7) 0.25074(9) 0.0534(3) Uani 1 1 d . . . . .
N28 N 0.57800(18) 0.28579(7) 0.25506(10) 0.0549(3) Uani 1 1 d . . . . .
C8 C 0.53112(15) 0.25323(6) 0.74934(9) 0.0350(3) Uani 1 1 d . . . . .
C11 C 0.53659(15) 0.25534(6) 0.53027(9) 0.0343(3) Uani 1 1 d . . . . .
C1 C 0.57542(16) 0.19768(6) 0.92103(10) 0.0356(3) Uani 1 1 d . . . . .
C6 C 0.69803(17) 0.15701(6) 0.88799(10) 0.0390(3) Uani 1 1 d . . . . .
H6 H 0.746180 0.166272 0.825360 0.047 Uiso 1 1 calc R U . . .
C19 C 0.33335(16) 0.34340(6) 0.85953(10) 0.0389(3) Uani 1 1 d . . . . .
H19 H 0.291297 0.329995 0.793013 0.047 Uiso 1 1 calc R U . . .
C14 C 0.46127(16) 0.30894(6) 0.91094(10) 0.0357(3) Uani 1 1 d . . . . .
C10 C 0.58545(17) 0.30967(6) 0.58892(10) 0.0382(3) Uani 1 1 d . . . . .
H10 H 0.618177 0.347158 0.554911 0.046 Uiso 1 1 calc R U . . .
C9 C 0.58550(17) 0.30812(6) 0.69813(10) 0.0383(3) Uani 1 1 d . . . . .
H9 H 0.622221 0.344085 0.737604 0.046 Uiso 1 1 calc R U . . .
C17 C 0.33177(18) 0.41692(6) 1.00586(11) 0.0408(3) Uani 1 1 d . . . . .
C18 C 0.26878(17) 0.39734(7) 0.90684(11) 0.0414(3) Uani 1 1 d . . . . .
H18 H 0.183658 0.420286 0.872380 0.050 Uiso 1 1 calc R U . . .
C5 C 0.74854(17) 0.10333(7) 0.94709(11) 0.0428(3) Uani 1 1 d . . . . .
H5 H 0.829427 0.076401 0.923830 0.051 Uiso 1 1 calc R U . . .
C4 C 0.67885(18) 0.08953(6) 1.04100(11) 0.0423(3) Uani 1 1 d . . . . .
C12 C 0.48611(18) 0.19978(6) 0.58089(10) 0.0400(3) Uani 1 1 d . . . . .
H12 H 0.456235 0.162828 0.541662 0.048 Uiso 1 1 calc R U . . .
C13 C 0.48021(17) 0.19936(7) 0.68983(10) 0.0400(3) Uani 1 1 d . . . . .
H13 H 0.441841 0.162696 0.723420 0.048 Uiso 1 1 calc R U . . .
C16 C 0.45758(19) 0.38323(7) 1.05767(11) 0.0452(3) Uani 1 1 d . . . . .
H16 H 0.498335 0.396501 1.124560 0.054 Uiso 1 1 calc R U . . .
C15 C 0.52309(18) 0.32965(7) 1.00999(11) 0.0428(3) Uani 1 1 d . . . . .
H15 H 0.609209 0.307322 1.044512 0.051 Uiso 1 1 calc R U . . .
C2 C 0.50489(18) 0.18225(7) 1.01483(10) 0.0424(3) Uani 1 1 d . . . . .
H2 H 0.421405 0.208116 1.037327 0.051 Uiso 1 1 calc R U . . .
C3 C 0.55720(19) 0.12907(7) 1.07492(11) 0.0458(3) Uani 1 1 d . . . . .
H3 H 0.510600 0.119892 1.138131 0.055 Uiso 1 1 calc R U . . .
C26 C 0.44912(18) 0.21730(7) 0.34782(10) 0.0445(3) Uani 1 1 d . . . . .
H26 H 0.383165 0.183151 0.367086 0.053 Uiso 1 1 calc R U . . .
C29 C 0.61296(19) 0.29844(7) 0.35454(11) 0.0466(3) Uani 1 1 d . . . . .
H29 H 0.682152 0.331628 0.379419 0.056 Uiso 1 1 calc R U . . .
N22 N 0.1508(2) 0.56704(7) 1.08157(15) 0.0745(5) Uani 1 1 d . . . . .
N32 N 0.8955(2) -0.03394(8) 1.19297(16) 0.0826(5) Uani 1 1 d . . . . .
N23 N 0.1725(3) 0.53606(8) 1.17792(15) 0.0854(6) Uani 1 1 d . . . . .
N33 N 0.7378(2) -0.05100(8) 1.20758(15) 0.0827(5) Uani 1 1 d . . . . .
C21 C 0.2048(2) 0.52774(8) 1.01190(15) 0.0642(5) Uani 1 1 d . . . . .
H21 H 0.203730 0.536907 0.939864 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8882(2) 0.01720(9) 1.13338(18) 0.0758(6) Uani 1 1 d . . . . .
H31 H 0.979071 0.039192 1.112360 0.091 Uiso 1 1 calc R U . . .
C34 C 0.6471(3) -0.00880(9) 1.15563(17) 0.0746(6) Uani 1 1 d . . . . .
H34 H 0.534366 -0.008859 1.153498 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2383(3) 0.47991(10) 1.15941(15) 0.0829(7) Uani 1 1 d . . . . .
H24 H 0.265386 0.448962 1.211372 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N25 C11 1.4226(15) . ?
N25 C26 1.3608(17) . ?
N25 C29 1.3641(18) . ?
N7 C8 1.4221(15) . ?
N7 C1 1.4108(16) . ?
N7 C14 1.4243(16) . ?
N20 C17 1.4359(17) . ?
N20 C21 1.347(2) . ?
N20 C24 1.342(2) . ?
N30 C4 1.4356(17) . ?
N30 C31 1.344(2) . ?
N30 C34 1.348(2) . ?
N27 N28 1.386(2) . ?
N27 C26 1.2977(18) . ?
N28 C29 1.2982(19) . ?
C8 C9 1.3886(18) . ?
C8 C13 1.3862(18) . ?
C11 C10 1.3837(18) . ?
C11 C12 1.3852(18) . ?
C1 C6 1.3980(18) . ?
C1 C2 1.3934(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.3796(19) . ?
C19 H19 0.9300 . ?
C19 C14 1.3954(18) . ?
C19 C18 1.3820(18) . ?
C14 C15 1.3874(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.3820(18) . ?
C9 H9 0.9300 . ?
C17 C18 1.383(2) . ?
C17 C16 1.377(2) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.384(2) . ?
C4 C3 1.382(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3824(18) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.3815(19) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.3820(19) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
N22 N23 1.376(3) . ?
N22 C21 1.296(2) . ?
N32 N33 1.374(3) . ?
N32 C31 1.291(2) . ?
N23 C24 1.302(2) . ?
N33 C34 1.295(2) . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?

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
C26 N25 C11 127.51(11) . . ?
C26 N25 C29 103.74(11) . . ?
C29 N25 C11 128.72(11) . . ?
C8 N7 C14 118.40(10) . . ?
C1 N7 C8 120.38(10) . . ?
C1 N7 C14 121.12(10) . . ?
C21 N20 C17 128.52(13) . . ?
C24 N20 C17 128.09(13) . . ?
C24 N20 C21 103.38(14) . . ?
C31 N30 C4 128.79(14) . . ?
C31 N30 C34 102.55(14) . . ?
C34 N30 C4 128.59(14) . . ?
C26 N27 N28 106.98(12) . . ?
C29 N28 N27 106.97(12) . . ?
C9 C8 N7 119.83(11) . . ?
C13 C8 N7 120.92(11) . . ?
C13 C8 C9 119.25(11) . . ?
C10 C11 N25 120.26(11) . . ?
C10 C11 C12 120.04(11) . . ?
C12 C11 N25 119.68(11) . . ?
C6 C1 N7 120.74(11) . . ?
C2 C1 N7 121.06(11) . . ?
C2 C1 C6 118.20(12) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.86(12) . . ?
C5 C6 H6 119.6 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C14 120.41(12) . . ?
C19 C14 N7 119.81(11) . . ?
C15 C14 N7 121.05(11) . . ?
C15 C14 C19 119.14(12) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.86(12) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.45(12) . . ?
C10 C9 H9 119.8 . . ?
C18 C17 N20 119.64(12) . . ?
C16 C17 N20 119.60(12) . . ?
C16 C17 C18 120.75(12) . . ?
C19 C18 C17 119.47(12) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.00(12) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 N30 120.35(12) . . ?
C3 C4 N30 119.62(13) . . ?
C3 C4 C5 120.01(12) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.87(12) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.44(12) . . ?
C12 C13 H13 119.8 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.79(12) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.44(12) . . ?
C16 C15 H15 119.8 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.96(12) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.95(13) . . ?
C2 C3 H3 120.0 . . ?
N25 C26 H26 124.4 . . ?
N27 C26 N25 111.22(13) . . ?
N27 C26 H26 124.4 . . ?
N25 C29 H29 124.5 . . ?
N28 C29 N25 111.09(14) . . ?
N28 C29 H29 124.5 . . ?
C21 N22 N23 106.57(15) . . ?
C31 N32 N33 106.17(16) . . ?
C24 N23 N22 106.28(15) . . ?
C34 N33 N32 106.46(16) . . ?
N20 C21 H21 124.1 . . ?
N22 C21 N20 111.87(17) . . ?
N22 C21 H21 124.1 . . ?
N30 C31 H31 123.7 . . ?
N32 C31 N30 112.65(19) . . ?
N32 C31 H31 123.7 . . ?
N30 C34 H34 123.9 . . ?
N33 C34 N30 112.14(18) . . ?
N33 C34 H34 123.9 . . ?
N20 C24 H24 124.1 . . ?
N23 C24 N20 111.89(18) . . ?
N23 C24 H24 124.1 . . ?

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
N25 C11 C10 C9 179.49(12) . . . . ?
N25 C11 C12 C13 -176.91(12) . . . . ?
N7 C8 C9 C10 -177.64(12) . . . . ?
N7 C8 C13 C12 -179.77(12) . . . . ?
N7 C1 C6 C5 178.79(13) . . . . ?
N7 C1 C2 C3 -177.75(13) . . . . ?
N7 C14 C15 C16 -179.12(13) . . . . ?
N20 C17 C18 C19 -178.56(13) . . . . ?
N20 C17 C16 C15 179.13(14) . . . . ?
N30 C4 C3 C2 178.64(13) . . . . ?
N27 N28 C29 N25 0.32(18) . . . . ?
N28 N27 C26 N25 0.64(17) . . . . ?
C8 N7 C1 C6 32.21(19) . . . . ?
C8 N7 C1 C2 -148.58(13) . . . . ?
C8 N7 C14 C19 34.47(18) . . . . ?
C8 N7 C14 C15 -145.62(14) . . . . ?
C11 N25 C26 N27 177.54(12) . . . . ?
C11 N25 C29 N28 -177.89(13) . . . . ?
C11 C10 C9 C8 -2.4(2) . . . . ?
C11 C12 C13 C8 -2.8(2) . . . . ?
C1 N7 C8 C9 -138.61(13) . . . . ?
C1 N7 C8 C13 42.28(19) . . . . ?
C1 N7 C14 C19 -141.75(13) . . . . ?
C1 N7 C14 C15 38.2(2) . . . . ?
C1 C6 C5 C4 -0.7(2) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C5 C4 N30 -177.61(13) . . . . ?
C6 C5 C4 C3 0.8(2) . . . . ?
C19 C14 C15 C16 0.8(2) . . . . ?
C14 N7 C8 C9 45.14(18) . . . . ?
C14 N7 C8 C13 -133.97(14) . . . . ?
C14 N7 C1 C6 -151.64(13) . . . . ?
C14 N7 C1 C2 27.6(2) . . . . ?
C14 C19 C18 C17 -0.1(2) . . . . ?
C10 C11 C12 C13 1.9(2) . . . . ?
C9 C8 C13 C12 1.1(2) . . . . ?
C17 N20 C21 N22 179.90(16) . . . . ?
C17 N20 C24 N23 -179.92(18) . . . . ?
C17 C16 C15 C14 -1.0(2) . . . . ?
C18 C19 C14 N7 179.70(13) . . . . ?
C18 C19 C14 C15 -0.2(2) . . . . ?
C18 C17 C16 C15 0.7(2) . . . . ?
C5 C4 C3 C2 0.2(2) . . . . ?
C4 N30 C31 N32 179.12(17) . . . . ?
C4 N30 C34 N33 -179.12(17) . . . . ?
C12 C11 C10 C9 0.7(2) . . . . ?
C13 C8 C9 C10 1.5(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C26 N25 C11 C10 -159.01(13) . . . . ?
C26 N25 C11 C12 19.7(2) . . . . ?
C26 N25 C29 N28 0.05(17) . . . . ?
C26 N27 N28 C29 -0.58(17) . . . . ?
C29 N25 C11 C10 18.5(2) . . . . ?
C29 N25 C11 C12 -162.77(14) . . . . ?
C29 N25 C26 N27 -0.44(16) . . . . ?
N22 N23 C24 N20 0.4(3) . . . . ?
N32 N33 C34 N30 1.2(3) . . . . ?
N23 N22 C21 N20 -0.4(2) . . . . ?
N33 N32 C31 N30 -1.2(3) . . . . ?
C21 N20 C17 C18 -37.3(2) . . . . ?
C21 N20 C17 C16 144.22(18) . . . . ?
C21 N20 C24 N23 -0.6(3) . . . . ?
C21 N22 N23 C24 0.0(3) . . . . ?
C31 N30 C4 C5 45.6(2) . . . . ?
C31 N30 C4 C3 -132.8(2) . . . . ?
C31 N30 C34 N33 -1.8(2) . . . . ?
C31 N32 N33 C34 0.0(3) . . . . ?
C34 N30 C4 C5 -137.68(19) . . . . ?
C34 N30 C4 C3 43.9(2) . . . . ?
C34 N30 C31 N32 1.8(3) . . . . ?
C24 N20 C17 C18 141.9(2) . . . . ?
C24 N20 C17 C16 -36.6(3) . . . . ?
C24 N20 C21 N22 0.6(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.233 0.545 0.411 10.3 1.5 ?
2 0.267 0.045 0.089 10.3 1.5 ?
3 0.733 0.955 0.911 10.3 1.5 ?
4 0.767 0.455 0.589 10.3 1.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.775
