# Supplementary Information (SI) for ChemComm.
# 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_yxw-kazuoji_0416
_database_code_depnum_ccdc_archive 'CCDC 2429112'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4, 2[CH2Cl2]'
_chemical_formula_sum            'C50 H34 Cl4 N4'
_chemical_formula_weight         832.61
_chemical_absolute_configuration unk
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.9340(8)
_cell_length_b                   15.0767(5)
_cell_length_c                   8.7946(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3969.05(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.2130
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6494
_diffrn_reflns_point_group_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.558
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -167.00-112.00   0.50    1.48    -- -100.00-124.00  75.00  110
  2  ω    -76.00 -37.00   0.50    1.48    -- -100.00 125.00 120.00   78
  3  ω   -108.00 -82.00   0.50    1.48    -- -100.00 125.00 120.00   52
  4  ω   -111.00 -82.00   0.50    1.48    -- -100.00 125.00  30.00   58
  5  ω    -72.00 -34.00   0.50    1.48    -- -100.00 125.00  30.00   76
  6  ω    -79.00 -47.00   0.50    0.37    --  -44.30 124.00 154.00   64
  7  ω    -30.00  19.00   0.50    0.37    --  -44.30   6.00   5.00   98
  8  ω    -28.00  23.00   0.50    0.37    --   44.30  -6.00-171.00  102
  9  ω    -20.00  22.00   0.50    0.37    --   44.30 -19.00 150.00   84
 10  ω     37.00  63.00   0.50    1.48    --  109.64 -61.00 120.00   52
 11  ω     95.00 172.00   0.50    1.48    --  109.64   6.00   5.00  154
 12  ω     86.00 170.00   0.50    1.48    --  109.64 131.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465881000
_diffrn_orient_matrix_UB_12      0.0434152000
_diffrn_orient_matrix_UB_13      0.0018931000
_diffrn_orient_matrix_UB_21      0.0218203000
_diffrn_orient_matrix_UB_22      -0.0921719000
_diffrn_orient_matrix_UB_23      -0.0139423000
_diffrn_orient_matrix_UB_31      -0.0012446000
_diffrn_orient_matrix_UB_32      0.0077204000
_diffrn_orient_matrix_UB_33      -0.1746250000
_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_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.333
_reflns_Friedel_fraction_full    0.393
_reflns_Friedel_fraction_max     0.361
_reflns_number_gt                2534
_reflns_number_total             2850
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   6.3(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1631P)²+3.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2368
_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:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.33000(14) 0.7161(3) 0.0406(5) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.45405(14) 0.6377(3) 0.6201(5) 0.0229(9) Uani 1 1 d . . . . .
C1 C 0.29865(16) 0.6632(3) -0.0334(6) 0.0216(10) Uani 1 1 d . . . . .
C2 C 0.45303(16) 0.5863(3) 0.8825(6) 0.0201(9) Uani 1 1 d . . . . .
C3 C 0.47753(17) 0.5669(3) 1.0187(6) 0.0221(10) Uani 1 1 d . . . . .
H3 H 0.461840 0.553817 1.109859 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40975(16) 0.6285(3) 0.6114(6) 0.0222(10) Uani 1 1 d . . . . .
C5 C 0.23904(19) 0.5869(4) -0.2344(6) 0.0325(12) Uani 1 1 d . . . . .
H5 H 0.218125 0.560189 -0.301497 0.039 Uiso 1 1 calc R U . . .
C6 C 0.38859(16) 0.6517(3) 0.4657(6) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.32304(15) 0.6690(4) 0.3056(6) 0.0230(10) Uani 1 1 d . . . . .
H7 H 0.291492 0.667337 0.294098 0.028 Uiso 1 1 calc R U . . .
C8 C 0.33911(18) 0.7889(3) -0.0475(7) 0.0271(11) Uani 1 1 d . . . . .
C9 C 0.25678(17) 0.6659(4) -0.2720(6) 0.0295(12) Uani 1 1 d . . . . .
H9 H 0.248555 0.694232 -0.364323 0.035 Uiso 1 1 calc R U . . .
C10 C 0.38560(18) 0.5956(4) 0.7367(6) 0.0250(10) Uani 1 1 d . . . . .
H10 H 0.354291 0.586700 0.727924 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3197(2) 0.8534(4) -0.2922(7) 0.0342(13) Uani 1 1 d . . . . .
H11 H 0.303897 0.850688 -0.385816 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39605(17) 0.6995(4) 0.2035(6) 0.0251(10) Uani 1 1 d . . . . .
H12 H 0.414456 0.718009 0.121438 0.030 Uiso 1 1 calc R U . . .
C13 C 0.25045(18) 0.5426(4) -0.0989(7) 0.0296(12) Uani 1 1 d . . . . .
H13 H 0.237160 0.486924 -0.075907 0.036 Uiso 1 1 calc R U . . .
C14 C 0.34897(16) 0.6940(4) 0.1855(6) 0.0237(10) Uani 1 1 d . . . . .
C15 C 0.47575(16) 0.6153(3) 0.7475(5) 0.0205(10) Uani 1 1 d . . . . .
C16 C 0.28764(17) 0.7059(3) -0.1730(6) 0.0244(11) Uani 1 1 d . . . . .
C17 C 0.31425(18) 0.7853(4) -0.1803(6) 0.0264(11) Uani 1 1 d . . . . .
C18 C 0.41450(16) 0.6779(3) 0.3411(6) 0.0223(10) Uani 1 1 d . . . . .
H18 H 0.446036 0.680681 0.352293 0.027 Uiso 1 1 calc R U . . .
C19 C 0.36751(19) 0.8612(4) -0.0155(7) 0.0303(11) Uani 1 1 d . . . . .
H19 H 0.383317 0.864535 0.077943 0.036 Uiso 1 1 calc R U . . .
C20 C 0.28146(17) 0.5803(4) 0.0027(6) 0.0267(11) Uani 1 1 d . . . . .
H20 H 0.290292 0.550159 0.092624 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3716(2) 0.9257(4) -0.1219(8) 0.0395(14) Uani 1 1 d . . . . .
H21 H 0.390786 0.974755 -0.103392 0.047 Uiso 1 1 calc R U . . .
C22 C 0.34226(17) 0.6456(4) 0.4471(6) 0.0255(11) Uani 1 1 d . . . . .
H22 H 0.323917 0.625853 0.528561 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3472(2) 0.9207(4) -0.2627(8) 0.0397(15) Uani 1 1 d . . . . .
H23 H 0.350851 0.966339 -0.336212 0.048 Uiso 1 1 calc R U . . .
C24 C 0.40657(18) 0.5763(3) 0.8711(6) 0.0229(10) Uani 1 1 d . . . . .
H24 H 0.389758 0.556258 0.956070 0.027 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
N1 C1 1.393(7) . ?
N1 C8 1.371(7) . ?
N1 C14 1.434(6) . ?
N2 C4 1.336(6) . ?
N2 C15 1.338(6) . ?
C1 C16 1.425(7) . ?
C1 C20 1.388(7) . ?
C2 C3 1.435(7) . ?
C2 C15 1.437(6) . ?
C2 C24 1.403(7) . ?
C3 C3 1.345(10) 4_655 ?
C3 H3 0.9500 . ?
C4 C6 1.472(7) . ?
C4 C10 1.408(7) . ?
C5 H5 0.9500 . ?
C5 C9 1.344(9) . ?
C5 C13 1.409(8) . ?
C6 C18 1.399(7) . ?
C6 C22 1.399(7) . ?
C7 H7 0.9500 . ?
C7 C14 1.364(7) . ?
C7 C22 1.416(7) . ?
C8 C17 1.386(8) . ?
C8 C19 1.411(8) . ?
C9 H9 0.9500 . ?
C9 C16 1.405(8) . ?
C10 H10 0.9500 . ?
C10 C24 1.370(7) . ?
C11 H11 0.9500 . ?
C11 C17 1.431(8) . ?
C11 C23 1.333(10) . ?
C12 H12 0.9500 . ?
C12 C14 1.421(7) . ?
C12 C18 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C20 1.408(8) . ?
C15 C15 1.451(10) 4_655 ?
C16 C17 1.441(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C21 1.356(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C23 1.439(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C14 123.3(5) . . ?
C8 N1 C1 109.1(4) . . ?
C8 N1 C14 127.5(5) . . ?
C4 N2 C15 120.2(4) . . ?
N1 C1 C16 107.5(4) . . ?
C20 C1 N1 131.1(5) . . ?
C20 C1 C16 121.2(5) . . ?
C3 C2 C15 120.7(4) . . ?
C24 C2 C3 123.0(5) . . ?
C24 C2 C15 116.3(5) . . ?
C2 C3 H3 119.6 . . ?
C3 C3 C2 120.7(3) 4_655 . ?
C3 C3 H3 119.6 4_655 . ?
N2 C4 C6 116.9(4) . . ?
N2 C4 C10 120.1(5) . . ?
C10 C4 C6 123.0(4) . . ?
C9 C5 H5 118.9 . . ?
C9 C5 C13 122.2(5) . . ?
C13 C5 H5 118.9 . . ?
C18 C6 C4 120.7(4) . . ?
C18 C6 C22 118.5(5) . . ?
C22 C6 C4 120.8(4) . . ?
C14 C7 H7 119.4 . . ?
C14 C7 C22 121.2(4) . . ?
C22 C7 H7 119.4 . . ?
N1 C8 C17 109.8(5) . . ?
N1 C8 C19 128.8(5) . . ?
C17 C8 C19 121.4(5) . . ?
C5 C9 H9 120.4 . . ?
C5 C9 C16 119.1(5) . . ?
C16 C9 H9 120.4 . . ?
C4 C10 H10 119.5 . . ?
C24 C10 C4 121.0(5) . . ?
C24 C10 H10 119.5 . . ?
C17 C11 H11 120.6 . . ?
C23 C11 H11 120.6 . . ?
C23 C11 C17 118.8(6) . . ?
C14 C12 H12 120.5 . . ?
C18 C12 H12 120.5 . . ?
C18 C12 C14 119.0(5) . . ?
C5 C13 H13 119.9 . . ?
C20 C13 C5 120.3(5) . . ?
C20 C13 H13 119.9 . . ?
C7 C14 N1 121.8(4) . . ?
C7 C14 C12 119.6(5) . . ?
C12 C14 N1 118.6(4) . . ?
N2 C15 C2 122.6(4) . . ?
N2 C15 C15 119.1(3) . 4_655 ?
C2 C15 C15 118.3(3) . 4_655 ?
C1 C16 C17 106.6(5) . . ?
C9 C16 C1 119.5(5) . . ?
C9 C16 C17 133.9(5) . . ?
C8 C17 C11 119.4(5) . . ?
C8 C17 C16 106.9(5) . . ?
C11 C17 C16 133.6(5) . . ?
C6 C18 H18 118.8 . . ?
C12 C18 C6 122.4(4) . . ?
C12 C18 H18 118.8 . . ?
C8 C19 H19 120.9 . . ?
C21 C19 C8 118.2(6) . . ?
C21 C19 H19 120.9 . . ?
C1 C20 C13 117.6(5) . . ?
C1 C20 H20 121.2 . . ?
C13 C20 H20 121.2 . . ?
C19 C21 H21 119.7 . . ?
C19 C21 C23 120.7(6) . . ?
C23 C21 H21 119.7 . . ?
C6 C22 C7 119.2(5) . . ?
C6 C22 H22 120.4 . . ?
C7 C22 H22 120.4 . . ?
C11 C23 C21 121.4(6) . . ?
C11 C23 H23 119.3 . . ?
C21 C23 H23 119.3 . . ?
C2 C24 H24 120.2 . . ?
C10 C24 C2 119.5(5) . . ?
C10 C24 H24 120.2 . . ?

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
N1 C1 C16 C9 179.3(4) . . . . ?
N1 C1 C16 C17 1.0(5) . . . . ?
N1 C1 C20 C13 -178.4(5) . . . . ?
N1 C8 C17 C11 -177.8(5) . . . . ?
N1 C8 C17 C16 0.8(6) . . . . ?
N1 C8 C19 C21 179.3(5) . . . . ?
N2 C4 C6 C18 3.1(7) . . . . ?
N2 C4 C6 C22 -178.9(5) . . . . ?
N2 C4 C10 C24 2.9(8) . . . . ?
C1 N1 C8 C17 -0.2(6) . . . . ?
C1 N1 C8 C19 177.6(5) . . . . ?
C1 N1 C14 C7 -48.7(7) . . . . ?
C1 N1 C14 C12 132.1(5) . . . . ?
C1 C16 C17 C8 -1.1(6) . . . . ?
C1 C16 C17 C11 177.2(6) . . . . ?
C3 C2 C15 N2 -177.1(5) . . . . ?
C3 C2 C15 C15 6.4(5) . . . 4_655 ?
C3 C2 C24 C10 -179.5(5) . . . . ?
C4 N2 C15 C2 -4.2(7) . . . . ?
C4 N2 C15 C15 172.2(3) . . . 4_655 ?
C4 C6 C18 C12 179.6(5) . . . . ?
C4 C6 C22 C7 179.6(5) . . . . ?
C4 C10 C24 C2 -2.3(8) . . . . ?
C5 C9 C16 C1 -1.6(7) . . . . ?
C5 C9 C16 C17 176.2(6) . . . . ?
C5 C13 C20 C1 2.3(7) . . . . ?
C6 C4 C10 C24 -178.8(5) . . . . ?
C8 N1 C1 C16 -0.5(5) . . . . ?
C8 N1 C1 C20 174.3(5) . . . . ?
C8 N1 C14 C7 132.0(6) . . . . ?
C8 N1 C14 C12 -47.2(8) . . . . ?
C8 C19 C21 C23 0.6(9) . . . . ?
C9 C5 C13 C20 -0.2(8) . . . . ?
C9 C16 C17 C8 -179.0(5) . . . . ?
C9 C16 C17 C11 -0.7(10) . . . . ?
C10 C4 C6 C18 -175.2(5) . . . . ?
C10 C4 C6 C22 2.8(8) . . . . ?
C13 C5 C9 C16 -0.2(8) . . . . ?
C14 N1 C1 C16 -179.9(4) . . . . ?
C14 N1 C1 C20 -5.1(8) . . . . ?
C14 N1 C8 C17 179.2(5) . . . . ?
C14 N1 C8 C19 -3.0(9) . . . . ?
C14 C7 C22 C6 2.7(8) . . . . ?
C14 C12 C18 C6 -1.1(8) . . . . ?
C15 N2 C4 C6 -178.0(5) . . . . ?
C15 N2 C4 C10 0.4(7) . . . . ?
C15 C2 C3 C3 -6.6(6) . . . 4_655 ?
C15 C2 C24 C10 -1.2(7) . . . . ?
C16 C1 C20 C13 -4.1(7) . . . . ?
C17 C8 C19 C21 -3.1(8) . . . . ?
C17 C11 C23 C21 0.4(9) . . . . ?
C18 C6 C22 C7 -2.4(8) . . . . ?
C18 C12 C14 N1 -179.5(5) . . . . ?
C18 C12 C14 C7 1.3(8) . . . . ?
C19 C8 C17 C11 4.2(8) . . . . ?
C19 C8 C17 C16 -177.2(5) . . . . ?
C19 C21 C23 C11 0.7(10) . . . . ?
C20 C1 C16 C9 3.8(7) . . . . ?
C20 C1 C16 C17 -174.5(4) . . . . ?
C22 C6 C18 C12 1.6(8) . . . . ?
C22 C7 C14 N1 178.7(5) . . . . ?
C22 C7 C14 C12 -2.2(8) . . . . ?
C23 C11 C17 C8 -2.8(8) . . . . ?
C23 C11 C17 C16 179.1(6) . . . . ?
C24 C2 C3 C3 171.7(3) . . . 4_655 ?
C24 C2 C15 N2 4.5(7) . . . . ?
C24 C2 C15 C15 -171.9(3) . . . 4_655 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 310 electrons were 
found in a volume of 924Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
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 0.000 0.500 -0.260 461.5 155.1 '4 CH2Cl2'
2 0.500 0.000 -0.285 461.5 155.1 '4 CH2Cl2'

_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 2.796
_oxdiff_exptl_absorpt_empirical_full_min 0.264
####################################################################### 
# 
# 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_yxw-k2-p_0831_auto
_database_code_depnum_ccdc_archive 'CCDC 2429117'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4, C8 H10'
_chemical_formula_sum            'C56 H40 N4'
_chemical_formula_weight         768.92
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.6967(6)
_cell_length_b                   15.1954(3)
_cell_length_c                   8.9495(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4038.49(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1860
_cell_measurement_theta_min      2.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7121
_diffrn_reflns_point_group_measured_fraction_full 0.735
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.328
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.946
_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  44.00   0.50    0.05    --   46.68 -37.00  90.00  140
  2  ω     82.00 111.00   0.50    0.05    --  104.75-125.00-120.00   58
  3  ω     12.00  62.00   0.50    0.05    --   46.68 -57.00-150.00  100
  4  ω     45.00  72.00   0.50    0.05    --  104.75 -61.00 -90.00   54
  5  ω     93.00 121.00   0.50    0.05    --  104.75  30.00-180.00   56
  6  ω     86.00 112.00   0.50    0.05    --   46.68 136.00 104.00   52
  7  ω     85.00 151.00   0.50    0.05    --  104.75 144.00   9.00  132
  8  ω    -25.00   0.00   0.50    0.05    --  -46.68  19.00 150.00   50
  9  ω   -114.00 -70.00   0.50    0.05    -- -102.00 133.00 -73.00   88
 10  ω    -65.00 -31.00   0.50    0.05    -- -102.00 133.00 -73.00   68
 11  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00-120.00   76
 12  ω   -157.00 -77.00   0.50    0.05    -- -102.00  -5.00 -96.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160257000
_diffrn_orient_matrix_UB_12      0.0961912000
_diffrn_orient_matrix_UB_13      -0.0111953000
_diffrn_orient_matrix_UB_21      -0.0493316000
_diffrn_orient_matrix_UB_22      -0.0313577000
_diffrn_orient_matrix_UB_23      0.0018988000
_diffrn_orient_matrix_UB_31      -0.0004255000
_diffrn_orient_matrix_UB_32      0.0065903000
_diffrn_orient_matrix_UB_33      0.1717736000
_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_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.360
_reflns_Friedel_fraction_full    0.434
_reflns_Friedel_fraction_max     0.390
_reflns_number_gt                2707
_reflns_number_total             2963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(6)
_refine_ls_extinction_coef       0.00079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.070
_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)+(0.0417P)²+0.7300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C13 = C31-C30 = C30-C27 = C3-C27 = C3-C25 = C25-C13
 1.395 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C13 \\sim C3 \\sim C25 \\sim C27 \\sim C29 \\sim C30 \\sim C7 \\sim C31: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C13(0.5)
 C25(0.5) H25(0.5) C27(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C26(H26), C28(H28), C3(H3),
 C25(H25), C30(H30), C31(H31)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67102(6) 0.71324(12) 0.3169(2) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.54617(6) 0.62925(12) -0.2467(2) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.61243(7) 0.64587(15) -0.0979(2) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.60496(7) 0.69481(15) 0.1581(3) 0.0337(5) Uani 1 1 d . . . . .
H2 H 0.586308 0.712771 0.238731 0.040 Uiso 1 1 calc R U . . .
C4 C 0.70213(7) 0.66253(15) 0.3975(3) 0.0322(5) Uani 1 1 d . . . . .
C5 C 0.68029(8) 0.85318(18) 0.6398(3) 0.0472(6) Uani 1 1 d . . . . .
H5 H 0.695989 0.851593 0.732290 0.057 Uiso 1 1 calc R U . . .
C6 C 0.61614(7) 0.59517(16) -0.3680(3) 0.0334(5) Uani 1 1 d . . . . .
H6 H 0.647869 0.588488 -0.360886 0.040 Uiso 1 1 calc R U . . .
C8 C 0.54735(7) 0.58630(14) -0.5084(3) 0.0298(5) Uani 1 1 d . . . . .
C9 C 0.63320(8) 0.85924(17) 0.3650(3) 0.0446(6) Uani 1 1 d . . . . .
H9 H 0.617689 0.861941 0.272277 0.054 Uiso 1 1 calc R U . . .
C10 C 0.59453(7) 0.57826(15) -0.4997(2) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.611304 0.561093 -0.585275 0.039 Uiso 1 1 calc R U . . .
C11 C 0.76120(8) 0.58743(18) 0.5982(3) 0.0444(6) Uani 1 1 d . . . . .
H11 H 0.781989 0.561031 0.665269 0.053 Uiso 1 1 calc R U . . .
C12 C 0.52457(6) 0.60987(14) -0.3759(3) 0.0284(4) Uani 1 1 d . . . . .
C14 C 0.52277(7) 0.56962(15) -0.6431(3) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.538605 0.558453 -0.733403 0.039 Uiso 1 1 calc R U . . .
C15 C 0.67832(7) 0.66332(16) 0.0593(3) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.710061 0.660086 0.071397 0.041 Uiso 1 1 calc R U . . .
C16 C 0.58586(7) 0.67311(15) 0.0221(3) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.554129 0.676803 0.010204 0.039 Uiso 1 1 calc R U . . .
C17 C 0.74268(7) 0.66808(18) 0.6328(3) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.750345 0.697143 0.723240 0.049 Uiso 1 1 calc R U . . .
C18 C 0.59089(7) 0.62272(14) -0.2425(2) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.71999(7) 0.58045(16) 0.3639(3) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.712079 0.550412 0.274597 0.043 Uiso 1 1 calc R U . . .
C20 C 0.66121(7) 0.78848(16) 0.4003(3) 0.0360(5) Uani 1 1 d . . . . .
C21 C 0.62896(10) 0.92518(19) 0.4703(4) 0.0542(7) Uani 1 1 d . . . . .
H21 H 0.610069 0.974096 0.449254 0.065 Uiso 1 1 calc R U . . .
C22 C 0.65153(7) 0.69043(15) 0.1772(2) 0.0317(5) Uani 1 1 d . . . . .
C23 C 0.65162(9) 0.92193(19) 0.6065(4) 0.0555(7) Uani 1 1 d . . . . .
H23 H 0.647272 0.967661 0.677451 0.067 Uiso 1 1 calc R U . . .
C24 C 0.71221(7) 0.70657(16) 0.5317(3) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.65896(7) 0.64086(16) -0.0765(3) 0.0331(5) Uani 1 1 d . . . . .
H26 H 0.677656 0.621756 -0.156329 0.040 Uiso 1 1 calc R U . . .
C28 C 0.74984(8) 0.54399(17) 0.4659(3) 0.0426(6) Uani 1 1 d . . . . .
H28 H 0.762846 0.488178 0.445281 0.051 Uiso 1 1 calc R U . . .
C32 C 0.68575(7) 0.78605(16) 0.5350(3) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.5440(5) 0.8704(10) -0.0987(16) 0.086(3) Uani 0.5 1 d D U P A -1
H3 H 0.574169 0.872657 -0.063776 0.104 Uiso 0.5 1 calc R U P A -1
C7 C 0.4855(4) 0.8306(7) -0.4642(14) 0.134(5) Uani 0.5 1 d . U P A -1
H7A H 0.507205 0.786128 -0.497699 0.201 Uiso 0.5 1 calc R U P A -1
H7B H 0.489703 0.884698 -0.522039 0.201 Uiso 0.5 1 calc R U P A -1
H7C H 0.454840 0.808467 -0.479142 0.201 Uiso 0.5 1 calc R U P A -1
C13 C 0.4928(4) 0.8493(4) -0.3031(11) 0.088(3) Uani 0.5 1 d D U P A -1
C25 C 0.5364(5) 0.8504(10) -0.2478(18) 0.088(4) Uani 0.5 1 d D U P A -1
H25 H 0.561085 0.837472 -0.311915 0.105 Uiso 0.5 1 calc R U P A -1
C27 C 0.5094(3) 0.8872(5) 0.0018(13) 0.093(3) Uani 0.5 1 d D U P A -1
C29 C 0.5179(4) 0.9069(7) 0.1637(14) 0.148(5) Uani 0.5 1 d . U P A -1
H29A H 0.547166 0.936126 0.174261 0.222 Uiso 0.5 1 calc R U P A -1
H29B H 0.518060 0.851818 0.220706 0.222 Uiso 0.5 1 calc R U P A -1
H29C H 0.494133 0.945519 0.201707 0.222 Uiso 0.5 1 calc R U P A -1
C30 C 0.4659(4) 0.8845(10) -0.0526(16) 0.090(4) Uani 0.5 1 d D U P A -1
H30 H 0.441309 0.895704 0.012488 0.107 Uiso 0.5 1 calc R U P A -1
C31 C 0.4580(5) 0.8654(11) -0.2022(15) 0.084(3) Uani 0.5 1 d D U P A -1
H31 H 0.427759 0.863298 -0.236875 0.101 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.402(3) . ?
N1 C20 1.396(3) . ?
N1 C22 1.421(3) . ?
N2 C12 1.355(3) . ?
N2 C18 1.332(3) . ?
C1 C16 1.396(3) . ?
C1 C18 1.485(3) . ?
C1 C26 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C16 1.382(3) . ?
C2 C22 1.395(3) . ?
C4 C19 1.388(3) . ?
C4 C24 1.407(3) . ?
C5 H5 0.9500 . ?
C5 C23 1.380(4) . ?
C5 C32 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C10 1.366(3) . ?
C6 C18 1.414(3) . ?
C8 C10 1.409(3) . ?
C8 C12 1.412(3) . ?
C8 C14 1.432(3) . ?
C9 H9 0.9500 . ?
C9 C20 1.396(3) . ?
C9 C21 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C17 1.378(4) . ?
C11 C28 1.397(4) . ?
C12 C12 1.459(4) 4_655 ?
C14 C14 1.352(4) 4_655 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C22 1.385(3) . ?
C15 C26 1.387(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C24 1.407(3) . ?
C19 H19 0.9500 . ?
C19 C28 1.388(3) . ?
C20 C32 1.409(3) . ?
C21 H21 0.9500 . ?
C21 C23 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C32 1.441(3) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C25 1.387(10) . ?
C3 C27 1.389(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C13 1.485(13) . ?
C13 C25 1.388(10) . ?
C13 C31 1.395(10) . ?
C25 H25 0.9500 . ?
C27 C29 1.500(14) . ?
C27 C30 1.381(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(10) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C22 125.92(19) . . ?
C20 N1 C4 108.22(18) . . ?
C20 N1 C22 125.83(19) . . ?
C18 N2 C12 118.68(18) . . ?
C16 C1 C18 119.81(18) . . ?
C16 C1 C26 118.0(2) . . ?
C26 C1 C18 122.17(19) . . ?
C16 C2 H2 119.9 . . ?
C16 C2 C22 120.2(2) . . ?
C22 C2 H2 119.9 . . ?
N1 C4 C24 108.5(2) . . ?
C19 C4 N1 129.3(2) . . ?
C19 C4 C24 122.1(2) . . ?
C23 C5 H5 120.7 . . ?
C23 C5 C32 118.7(3) . . ?
C32 C5 H5 120.7 . . ?
C10 C6 H6 120.3 . . ?
C10 C6 C18 119.48(19) . . ?
C18 C6 H6 120.3 . . ?
C10 C8 C12 116.89(19) . . ?
C10 C8 C14 122.6(2) . . ?
C12 C8 C14 120.54(19) . . ?
C20 C9 H9 121.4 . . ?
C21 C9 H9 121.4 . . ?
C21 C9 C20 117.3(3) . . ?
C6 C10 C8 119.9(2) . . ?
C6 C10 H10 120.1 . . ?
C8 C10 H10 120.1 . . ?
C17 C11 H11 119.5 . . ?
C17 C11 C28 120.9(2) . . ?
C28 C11 H11 119.5 . . ?
N2 C12 C8 123.06(18) . . ?
N2 C12 C12 118.26(11) . 4_655 ?
C8 C12 C12 118.63(12) . 4_655 ?
C8 C14 H14 119.7 . . ?
C14 C14 C8 120.64(12) 4_655 . ?
C14 C14 H14 119.7 4_655 . ?
C22 C15 H15 119.9 . . ?
C22 C15 C26 120.20(19) . . ?
C26 C15 H15 119.9 . . ?
C1 C16 H16 119.5 . . ?
C2 C16 C1 121.08(19) . . ?
C2 C16 H16 119.5 . . ?
C11 C17 H17 120.6 . . ?
C11 C17 C24 118.8(2) . . ?
C24 C17 H17 120.6 . . ?
N2 C18 C1 115.86(19) . . ?
N2 C18 C6 121.88(19) . . ?
C6 C18 C1 122.26(18) . . ?
C4 C19 H19 121.3 . . ?
C28 C19 C4 117.4(2) . . ?
C28 C19 H19 121.3 . . ?
N1 C20 C32 109.1(2) . . ?
C9 C20 N1 129.3(2) . . ?
C9 C20 C32 121.5(2) . . ?
C9 C21 H21 119.1 . . ?
C9 C21 C23 121.8(3) . . ?
C23 C21 H21 119.1 . . ?
C2 C22 N1 120.0(2) . . ?
C15 C22 N1 120.63(18) . . ?
C15 C22 C2 119.3(2) . . ?
C5 C23 C21 120.9(3) . . ?
C5 C23 H23 119.5 . . ?
C21 C23 H23 119.5 . . ?
C4 C24 C32 107.5(2) . . ?
C17 C24 C4 119.2(2) . . ?
C17 C24 C32 133.3(2) . . ?
C1 C26 H26 119.4 . . ?
C15 C26 C1 121.1(2) . . ?
C15 C26 H26 119.4 . . ?
C11 C28 H28 119.2 . . ?
C19 C28 C11 121.5(2) . . ?
C19 C28 H28 119.2 . . ?
C5 C32 C20 119.7(2) . . ?
C5 C32 C24 133.6(2) . . ?
C20 C32 C24 106.6(2) . . ?
C25 C3 H3 118.5 . . ?
C25 C3 C27 123.0(15) . . ?
C27 C3 H3 118.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C7 H7A 109.5 . . ?
C13 C7 H7B 109.5 . . ?
C13 C7 H7C 109.5 . . ?
C25 C13 C7 119.0(12) . . ?
C25 C13 C31 117.4(9) . . ?
C31 C13 C7 123.7(10) . . ?
C3 C25 C13 119.8(16) . . ?
C3 C25 H25 120.1 . . ?
C13 C25 H25 120.1 . . ?
C3 C27 C29 122.5(9) . . ?
C30 C27 C3 117.2(10) . . ?
C30 C27 C29 120.3(11) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30 119.8 . . ?
C27 C30 C31 120.3(15) . . ?
C31 C30 H30 119.8 . . ?
C13 C31 H31 118.8 . . ?
C30 C31 C13 122.3(13) . . ?
C30 C31 H31 118.8 . . ?

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
N1 C4 C19 C28 -178.7(2) . . . . ?
N1 C4 C24 C17 179.57(18) . . . . ?
N1 C4 C24 C32 1.2(2) . . . . ?
N1 C20 C32 C5 -177.8(2) . . . . ?
N1 C20 C32 C24 1.1(2) . . . . ?
C4 N1 C20 C9 178.1(2) . . . . ?
C4 N1 C20 C32 -0.4(2) . . . . ?
C4 N1 C22 C2 129.8(2) . . . . ?
C4 N1 C22 C15 -49.9(3) . . . . ?
C4 C19 C28 C11 0.7(3) . . . . ?
C4 C24 C32 C5 177.3(3) . . . . ?
C4 C24 C32 C20 -1.4(2) . . . . ?
C9 C20 C32 C5 3.6(3) . . . . ?
C9 C20 C32 C24 -177.5(2) . . . . ?
C9 C21 C23 C5 1.7(4) . . . . ?
C10 C6 C18 N2 2.9(3) . . . . ?
C10 C6 C18 C1 -177.3(2) . . . . ?
C10 C8 C12 N2 3.7(3) . . . . ?
C10 C8 C12 C12 -173.62(14) . . . 4_655 ?
C10 C8 C14 C14 173.44(15) . . . 4_655 ?
C11 C17 C24 C4 -1.1(3) . . . . ?
C11 C17 C24 C32 176.9(2) . . . . ?
C12 N2 C18 C1 179.36(18) . . . . ?
C12 N2 C18 C6 -0.8(3) . . . . ?
C12 C8 C10 C6 -1.6(3) . . . . ?
C12 C8 C14 C14 -5.0(2) . . . 4_655 ?
C14 C8 C10 C6 179.9(2) . . . . ?
C14 C8 C12 N2 -177.71(19) . . . . ?
C14 C8 C12 C12 4.9(2) . . . 4_655 ?
C16 C1 C18 N2 -0.5(3) . . . . ?
C16 C1 C18 C6 179.7(2) . . . . ?
C16 C1 C26 C15 -0.8(3) . . . . ?
C16 C2 C22 N1 179.7(2) . . . . ?
C16 C2 C22 C15 -0.6(3) . . . . ?
C17 C11 C28 C19 0.7(4) . . . . ?
C17 C24 C32 C5 -0.8(4) . . . . ?
C17 C24 C32 C20 -179.5(2) . . . . ?
C18 N2 C12 C8 -2.5(3) . . . . ?
C18 N2 C12 C12 174.83(13) . . . 4_655 ?
C18 C1 C16 C2 179.8(2) . . . . ?
C18 C1 C26 C15 179.6(2) . . . . ?
C18 C6 C10 C8 -1.5(3) . . . . ?
C19 C4 C24 C17 2.5(3) . . . . ?
C19 C4 C24 C32 -175.9(2) . . . . ?
C20 N1 C4 C19 176.3(2) . . . . ?
C20 N1 C4 C24 -0.5(2) . . . . ?
C20 N1 C22 C2 -47.6(3) . . . . ?
C20 N1 C22 C15 132.7(2) . . . . ?
C20 C9 C21 C23 0.1(4) . . . . ?
C21 C9 C20 N1 179.0(2) . . . . ?
C21 C9 C20 C32 -2.7(3) . . . . ?
C22 N1 C4 C19 -1.6(4) . . . . ?
C22 N1 C4 C24 -178.31(19) . . . . ?
C22 N1 C20 C9 -4.1(4) . . . . ?
C22 N1 C20 C32 177.44(19) . . . . ?
C22 C2 C16 C1 0.5(3) . . . . ?
C22 C15 C26 C1 0.7(4) . . . . ?
C23 C5 C32 C20 -1.7(4) . . . . ?
C23 C5 C32 C24 179.8(2) . . . . ?
C24 C4 C19 C28 -2.3(3) . . . . ?
C26 C1 C16 C2 0.2(3) . . . . ?
C26 C1 C18 N2 179.1(2) . . . . ?
C26 C1 C18 C6 -0.8(3) . . . . ?
C26 C15 C22 N1 179.8(2) . . . . ?
C26 C15 C22 C2 0.1(3) . . . . ?
C28 C11 C17 C24 -0.5(3) . . . . ?
C32 C5 C23 C21 -0.9(4) . . . . ?
C3 C27 C30 C31 0.1(17) . . . . ?
C7 C13 C25 C3 178.1(11) . . . . ?
C7 C13 C31 C30 -178.7(12) . . . . ?
C25 C3 C27 C29 178.7(12) . . . . ?
C25 C3 C27 C30 -0.8(16) . . . . ?
C25 C13 C31 C30 1.8(15) . . . . ?
C27 C3 C25 C13 2(2) . . . . ?
C27 C30 C31 C13 -1(2) . . . . ?
C29 C27 C30 C31 -179.4(11) . . . . ?
C31 C13 C25 C3 -2.4(14) . . . . ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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_yxw-k2-d_0831_auto
_database_code_depnum_ccdc_archive 'CCDC 2429115'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4, C8 H10'
_chemical_formula_sum            'C56 H40 N4'
_chemical_formula_weight         768.92
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.9030(2)
_cell_length_b                   28.7810(4)
_cell_length_c                   8.88980(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4068.90(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17241
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2990
_cell_measurement_theta_min      3.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26555
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.333
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  97.00   0.50    0.17    --   46.68 155.00 128.00   76
  2  ω     83.00 153.00   0.50    0.32    --  104.75 119.00 -27.00  140
  3  ω     72.00 102.00   0.50    0.32    --  104.75 -94.00-120.00   60
  4  ω     39.00  64.00   0.50    0.32    --  104.75 -61.00-120.00   50
  5  ω    -25.00  56.00   0.50    0.17    --   46.68 -55.00 120.00  162
  6  ω    -25.00   0.00   0.50    0.17    --  -46.68  19.00  90.00   50
  7  ω    -77.00 -32.00   0.50    0.32    -- -102.00  66.00  93.00   90
  8  ω    -69.00 -31.00   0.50    0.32    -- -102.00  61.00  60.00   76
  9  ω    -69.00 -41.00   0.50    0.32    -- -102.00  61.00  30.00   56
 10  ω    -61.00 -30.00   0.50    0.32    -- -102.00  55.00 -96.00   62
 11  ω    -37.00   1.00   0.50    0.17    --  -46.68  37.00   0.00   76
 12  ω   -158.00 -99.00   0.50    0.32    -- -102.00 -15.00  60.00  118
 13  ω   -174.00-146.00   0.50    0.32    -- -102.00 -55.00 120.00   56
 14  ω   -126.00 -88.00   0.50    0.32    -- -102.00 -55.00 120.00   76
 15  ω    -86.00 -37.00   0.50    0.32    -- -102.00 155.00 128.00   98
 16  ω    -39.00 -10.00   0.50    0.17    --  -46.68  37.00  30.00   58
 17  ω     -6.00  22.00   0.50    0.17    --  -46.68  37.00  30.00   56
 18  ω    -59.00 -33.00   0.50    0.32    -- -102.00  61.00 -60.00   52
 19  ω     52.00 105.00   0.50    0.32    --  104.75 -94.00  90.00  106
 20  ω    142.00 176.00   0.50    0.32    --  104.75  30.00-150.00   68
 21  ω     94.00 120.00   0.50    0.32    --  104.75  30.00  30.00   52
 22  ω     36.00  63.00   0.50    0.32    --  104.75 -61.00 -30.00   54
 23  ω    136.00 162.00   0.50    0.32    --  104.75  30.00  30.00   52
 24  ω     39.00  67.00   0.50    0.32    --  104.75 -61.00  60.00   56
 25  ω     35.00  69.00   0.50    0.32    --  104.75 -61.00 -90.00   68
 26  ω     51.00  76.00   0.50    0.17    --   46.68  55.00 -96.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321864000
_diffrn_orient_matrix_UB_12      -0.1120423000
_diffrn_orient_matrix_UB_13      -0.0367647000
_diffrn_orient_matrix_UB_21      0.0905672000
_diffrn_orient_matrix_UB_22      -0.0223745000
_diffrn_orient_matrix_UB_23      -0.0177132000
_diffrn_orient_matrix_UB_31      0.0121568000
_diffrn_orient_matrix_UB_32      -0.1302445000
_diffrn_orient_matrix_UB_33      0.0346472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                6893
_reflns_number_total             7318
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(19)
_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     543
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.037
_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)+(0.0541P)²+0.2969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C52(H52), C54(H54), C56(H56), C13(H13),
  C25(H25), C51(H51), C53(H53)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C)
;
_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
N1 N 0.39157(10) 0.44732(5) 0.23635(18) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.36203(11) 0.31898(5) 0.81703(18) 0.0328(3) Uani 1 1 d . . . . .
N3 N 0.35382(10) 0.54048(5) 0.23188(18) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.23539(11) 0.66433(6) 0.79236(19) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.44038(12) 0.45102(6) -0.0217(2) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.22690(15) 0.35983(7) 0.8898(3) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.219564 0.375940 0.797476 0.052 Uiso 1 1 calc R U . . .
C4 C 0.41985(12) 0.40393(6) 0.2456(2) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.26635(17) 0.74190(7) 1.1040(3) 0.0458(5) Uani 1 1 d . . . . .
H5 H 0.236214 0.749963 1.192469 0.055 Uiso 1 1 calc R U . . .
C6 C 0.40327(12) 0.47113(6) 0.1069(2) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.41629(15) 0.24339(7) 1.1250(2) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.391377 0.234827 1.218083 0.048 Uiso 1 1 calc R U . . .
C8 C 0.34068(12) 0.58613(6) 0.2326(2) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.15923(15) 0.68063(7) 1.0032(2) 0.0409(5) Uani 1 1 d . . . . .
C10 C 0.41366(13) 0.28680(6) 0.8908(2) 0.0325(4) Uani 1 1 d . . . . .
C11 C 0.34258(17) 0.76252(8) 1.0730(3) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.364440 0.785264 1.139819 0.059 Uiso 1 1 calc R U . . .
C12 C 0.27951(14) 0.69814(6) 0.8729(2) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.37794(13) 0.33951(6) 0.6743(2) 0.0320(4) Uani 1 1 d . . . . .
C15 C 0.16200(14) 0.65365(7) 0.8704(2) 0.0389(4) Uani 1 1 d . . . . .
C16 C 0.40681(12) 0.38085(6) 0.3931(2) 0.0305(4) Uani 1 1 d . . . . .
C17 C 0.23375(14) 0.70904(7) 1.0041(2) 0.0396(5) Uani 1 1 d . . . . .
C18 C 0.36697(13) 0.38705(6) 0.6548(2) 0.0342(4) Uani 1 1 d . . . . .
H18 H 0.349883 0.405713 0.737467 0.041 Uiso 1 1 calc R U . . .
C19 C 0.49151(16) 0.22413(8) 1.0805(3) 0.0443(5) Uani 1 1 d . . . . .
H19 H 0.518164 0.201683 1.142681 0.053 Uiso 1 1 calc R U . . .
C20 C 0.47052(12) 0.40512(6) -0.0081(2) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.496849 0.390401 -0.091349 0.038 Uiso 1 1 calc R U . . .
C21 C 0.17113(15) 0.36543(8) 1.0075(3) 0.0502(5) Uani 1 1 d . . . . .
H21 H 0.124787 0.385916 0.995312 0.060 Uiso 1 1 calc R U . . .
C22 C 0.31214(12) 0.60684(6) 0.3772(2) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.02985(17) 0.61988(9) 0.9288(3) 0.0573(6) Uani 1 1 d . . . . .
H23 H -0.015234 0.599533 0.904802 0.069 Uiso 1 1 calc R U . . .
C24 C 0.39294(12) 0.54509(6) -0.0320(2) 0.0300(4) Uani 1 1 d . . . . .
C26 C 0.38058(11) 0.52010(6) 0.1030(2) 0.0289(4) Uani 1 1 d . . . . .
C28 C 0.46175(13) 0.38178(6) 0.1253(2) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.483486 0.351239 0.136733 0.039 Uiso 1 1 calc R U . . .
C29 C 0.30832(14) 0.65475(7) 0.3982(2) 0.0371(4) Uani 1 1 d . . . . .
H29 H 0.323787 0.674779 0.317897 0.045 Uiso 1 1 calc R U . . .
C30 C 0.41912(13) 0.33333(6) 0.4146(2) 0.0332(4) Uani 1 1 d . . . . .
H30 H 0.437758 0.314788 0.332706 0.040 Uiso 1 1 calc R U . . .
C31 C 0.35738(14) 0.71806(7) 0.8423(2) 0.0389(4) Uani 1 1 d . . . . .
H31 H 0.388264 0.709826 0.754793 0.047 Uiso 1 1 calc R U . . .
C32 C 0.37706(13) 0.27584(6) 1.0308(2) 0.0340(4) Uani 1 1 d . . . . .
C33 C 0.24523(14) 0.31066(7) 1.1636(2) 0.0409(5) Uani 1 1 d . . . . .
H33 H 0.250788 0.293962 1.255248 0.049 Uiso 1 1 calc R U . . .
C34 C 0.30256(13) 0.30398(6) 1.0461(2) 0.0346(4) Uani 1 1 d . . . . .
C35 C 0.52929(15) 0.23729(7) 0.9441(3) 0.0436(5) Uani 1 1 d . . . . .
H35 H 0.582325 0.224491 0.917609 0.052 Uiso 1 1 calc R U . . .
C36 C 0.29452(13) 0.32960(7) 0.9117(2) 0.0350(4) Uani 1 1 d . . . . .
C37 C 0.38834(16) 0.75035(8) 0.9439(3) 0.0448(5) Uani 1 1 d . . . . .
H37 H 0.441384 0.764466 0.925837 0.054 Uiso 1 1 calc R U . . .
C38 C 0.38069(13) 0.40740(6) 0.5161(2) 0.0336(4) Uani 1 1 d . . . . .
H38 H 0.372260 0.439874 0.504246 0.040 Uiso 1 1 calc R U . . .
C39 C 0.28250(14) 0.67380(7) 0.5334(2) 0.0382(5) Uani 1 1 d . . . . .
H39 H 0.279796 0.706578 0.545062 0.046 Uiso 1 1 calc R U . . .
C40 C 0.37902(13) 0.59331(7) -0.0276(2) 0.0348(4) Uani 1 1 d . . . . .
H40 H 0.386858 0.611540 -0.115543 0.042 Uiso 1 1 calc R U . . .
C41 C 0.09721(15) 0.62343(8) 0.8310(3) 0.0472(5) Uani 1 1 d . . . . .
H41 H 0.099219 0.605929 0.740441 0.057 Uiso 1 1 calc R U . . .
C42 C 0.28930(13) 0.57806(7) 0.4974(2) 0.0344(4) Uani 1 1 d . . . . .
H42 H 0.291149 0.545272 0.485532 0.041 Uiso 1 1 calc R U . . .
C43 C 0.18074(15) 0.34188(8) 1.1438(3) 0.0487(5) Uani 1 1 d . . . . .
H43 H 0.142334 0.347494 1.223608 0.058 Uiso 1 1 calc R U . . .
C44 C 0.40470(13) 0.31256(6) 0.5531(2) 0.0333(4) Uani 1 1 d . . . . .
H44 H 0.413032 0.280089 0.565325 0.040 Uiso 1 1 calc R U . . .
C45 C 0.09014(18) 0.67563(8) 1.0999(3) 0.0525(6) Uani 1 1 d . . . . .
H45 H 0.087405 0.692921 1.190848 0.063 Uiso 1 1 calc R U . . .
C46 C 0.26054(13) 0.64480(7) 0.6519(2) 0.0340(4) Uani 1 1 d . . . . .
C47 C 0.02667(18) 0.64565(9) 1.0624(3) 0.0595(7) Uani 1 1 d . . . . .
H47 H -0.020175 0.642281 1.127768 0.071 Uiso 1 1 calc R U . . .
C48 C 0.49086(13) 0.26854(7) 0.8474(2) 0.0374(4) Uani 1 1 d . . . . .
H48 H 0.516354 0.277166 0.754914 0.045 Uiso 1 1 calc R U . . .
C50 C 0.35416(14) 0.61389(7) 0.1038(2) 0.0361(4) Uani 1 1 d . . . . .
H50 H 0.346038 0.646563 0.108355 0.043 Uiso 1 1 calc R U . . .
C52 C 0.26401(13) 0.59690(7) 0.6336(2) 0.0348(4) Uani 1 1 d . . . . .
H52 H 0.249021 0.577016 0.714566 0.042 Uiso 1 1 calc R U . . .
C54 C 0.42297(12) 0.52197(6) -0.1642(2) 0.0324(4) Uani 1 1 d . . . . .
H54 H 0.425755 0.538431 -0.256717 0.039 Uiso 1 1 calc R U . . .
C56 C 0.44730(12) 0.47718(6) -0.1589(2) 0.0327(4) Uani 1 1 d . . . . .
H56 H 0.469227 0.462737 -0.246612 0.039 Uiso 1 1 calc R U . . .
C3 C 0.13653(18) 0.50325(12) 0.3163(5) 0.0778(10) Uani 1 1 d . . . . .
C13 C 0.1772(2) 0.46196(13) 0.3424(6) 0.0891(12) Uani 1 1 d . . . . .
H13 H 0.207228 0.447508 0.262720 0.107 Uiso 1 1 calc R U . . .
C25 C 0.0923(2) 0.50342(12) 0.5754(5) 0.0815(10) Uani 1 1 d . . . . .
H25 H 0.063336 0.517726 0.656572 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0509(3) 0.57093(14) 0.4126(6) 0.1034(14) Uani 1 1 d . . . . .
H27A H 0.093553 0.594857 0.394641 0.155 Uiso 1 1 calc R U . . .
H27B H 0.018786 0.578752 0.503264 0.155 Uiso 1 1 calc R U . . .
H27C H 0.012765 0.569324 0.326179 0.155 Uiso 1 1 calc R U . . .
C49 C 0.09307(19) 0.52475(11) 0.4338(5) 0.0735(9) Uani 1 1 d . . . . .
C51 C 0.1336(2) 0.46159(13) 0.5979(6) 0.0924(12) Uani 1 1 d . . . . .
H51 H 0.132696 0.447346 0.694308 0.111 Uiso 1 1 calc R U . . .
C53 C 0.1753(2) 0.44090(14) 0.4828(7) 0.0981(14) Uani 1 1 d . . . . .
H53 H 0.203187 0.412096 0.498349 0.118 Uiso 1 1 calc R U . . .
C55 C 0.1407(3) 0.52602(18) 0.1632(6) 0.1077(14) Uani 1 1 d . . . . .
H55A H 0.083556 0.530381 0.124284 0.162 Uiso 1 1 calc R U . . .
H55B H 0.172575 0.506169 0.094234 0.162 Uiso 1 1 calc R U . . .
H55C H 0.168530 0.556269 0.171985 0.162 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
N1 C4 1.330(2) . ?
N1 C6 1.352(2) . ?
N2 C10 1.401(3) . ?
N2 C14 1.422(2) . ?
N2 C36 1.398(3) . ?
N3 C8 1.330(2) . ?
N3 C26 1.356(2) . ?
N4 C12 1.397(3) . ?
N4 C15 1.392(3) . ?
N4 C46 1.426(3) . ?
C1 C6 1.411(3) . ?
C1 C20 1.411(3) . ?
C1 C56 1.438(3) . ?
C2 H2 0.9500 . ?
C2 C21 1.381(3) . ?
C2 C36 1.397(3) . ?
C4 C16 1.485(3) . ?
C4 C28 1.412(3) . ?
C5 H5 0.9500 . ?
C5 C11 1.378(4) . ?
C5 C17 1.397(3) . ?
C6 C26 1.455(3) . ?
C7 H7 0.9500 . ?
C7 C19 1.377(3) . ?
C7 C32 1.401(3) . ?
C8 C22 1.488(3) . ?
C8 C50 1.413(3) . ?
C9 C15 1.413(3) . ?
C9 C17 1.440(3) . ?
C9 C45 1.403(3) . ?
C10 C32 1.410(3) . ?
C10 C48 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C37 1.403(4) . ?
C12 C17 1.410(3) . ?
C12 C31 1.392(3) . ?
C14 C18 1.390(3) . ?
C14 C44 1.394(3) . ?
C15 C41 1.393(3) . ?
C16 C30 1.395(3) . ?
C16 C38 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C38 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C35 1.405(3) . ?
C20 H20 0.9500 . ?
C20 C28 1.370(3) . ?
C21 H21 0.9500 . ?
C21 C43 1.397(4) . ?
C22 C29 1.393(3) . ?
C22 C42 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C41 1.383(4) . ?
C23 C47 1.401(4) . ?
C24 C26 1.413(2) . ?
C24 C40 1.406(3) . ?
C24 C54 1.433(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C39 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C44 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C37 1.386(3) . ?
C32 C34 1.442(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C43 1.375(4) . ?
C34 C36 1.410(3) . ?
C35 H35 0.9500 . ?
C35 C48 1.386(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C46 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C50 1.368(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C52 1.386(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C47 1.369(4) . ?
C46 C52 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C56 1.347(3) . ?
C56 H56 0.9500 . ?
C3 C13 1.373(5) . ?
C3 C49 1.397(5) . ?
C3 C55 1.512(6) . ?
C13 H13 0.9500 . ?
C13 C53 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C49 1.401(5) . ?
C25 C51 1.386(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C49 1.500(5) . ?
C51 H51 0.9500 . ?
C51 C53 1.357(7) . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C6 118.82(16) . . ?
C10 N2 C14 126.01(17) . . ?
C36 N2 C10 108.25(16) . . ?
C36 N2 C14 125.64(17) . . ?
C8 N3 C26 118.73(16) . . ?
C12 N4 C46 125.60(18) . . ?
C15 N4 C12 108.62(17) . . ?
C15 N4 C46 125.77(18) . . ?
C6 C1 C56 120.31(16) . . ?
C20 C1 C6 117.20(16) . . ?
C20 C1 C56 122.48(17) . . ?
C21 C2 H2 121.2 . . ?
C21 C2 C36 117.5(2) . . ?
C36 C2 H2 121.2 . . ?
N1 C4 C16 115.31(16) . . ?
N1 C4 C28 122.46(17) . . ?
C28 C4 C16 122.19(16) . . ?
C11 C5 H5 120.3 . . ?
C11 C5 C17 119.4(2) . . ?
C17 C5 H5 120.3 . . ?
N1 C6 C1 122.63(16) . . ?
N1 C6 C26 118.49(16) . . ?
C1 C6 C26 118.80(16) . . ?
C19 C7 H7 120.5 . . ?
C19 C7 C32 118.9(2) . . ?
C32 C7 H7 120.5 . . ?
N3 C8 C22 116.59(16) . . ?
N3 C8 C50 122.06(17) . . ?
C50 C8 C22 121.34(16) . . ?
C15 C9 C17 106.92(18) . . ?
C45 C9 C15 118.7(2) . . ?
C45 C9 C17 134.4(2) . . ?
N2 C10 C32 108.61(18) . . ?
C48 C10 N2 129.65(18) . . ?
C48 C10 C32 121.65(18) . . ?
C5 C11 H11 119.6 . . ?
C5 C11 C37 120.8(2) . . ?
C37 C11 H11 119.6 . . ?
N4 C12 C17 108.64(19) . . ?
C31 C12 N4 129.34(19) . . ?
C31 C12 C17 122.0(2) . . ?
C18 C14 N2 119.87(17) . . ?
C18 C14 C44 119.30(17) . . ?
C44 C14 N2 120.83(16) . . ?
N4 C15 C9 108.74(19) . . ?
N4 C15 C41 129.2(2) . . ?
C41 C15 C9 122.0(2) . . ?
C30 C16 C4 122.69(16) . . ?
C30 C16 C38 118.11(17) . . ?
C38 C16 C4 119.20(15) . . ?
C5 C17 C9 133.9(2) . . ?
C5 C17 C12 119.0(2) . . ?
C12 C17 C9 107.07(18) . . ?
C14 C18 H18 119.7 . . ?
C38 C18 C14 120.57(17) . . ?
C38 C18 H18 119.7 . . ?
C7 C19 H19 119.6 . . ?
C7 C19 C35 120.7(2) . . ?
C35 C19 H19 119.6 . . ?
C1 C20 H20 120.0 . . ?
C28 C20 C1 119.90(17) . . ?
C28 C20 H20 120.0 . . ?
C2 C21 H21 119.0 . . ?
C2 C21 C43 122.0(2) . . ?
C43 C21 H21 119.0 . . ?
C29 C22 C8 121.69(16) . . ?
C29 C22 C42 118.20(17) . . ?
C42 C22 C8 120.11(16) . . ?
C41 C23 H23 119.3 . . ?
C41 C23 C47 121.4(3) . . ?
C47 C23 H23 119.3 . . ?
C26 C24 C54 120.47(16) . . ?
C40 C24 C26 117.19(17) . . ?
C40 C24 C54 122.25(17) . . ?
N3 C26 C6 118.48(15) . . ?
N3 C26 C24 122.77(16) . . ?
C24 C26 C6 118.60(16) . . ?
C4 C28 H28 120.6 . . ?
C20 C28 C4 118.83(17) . . ?
C20 C28 H28 120.6 . . ?
C22 C29 H29 119.3 . . ?
C39 C29 C22 121.44(18) . . ?
C39 C29 H29 119.3 . . ?
C16 C30 H30 119.3 . . ?
C44 C30 C16 121.36(17) . . ?
C44 C30 H30 119.3 . . ?
C12 C31 H31 121.1 . . ?
C37 C31 C12 117.7(2) . . ?
C37 C31 H31 121.1 . . ?
C7 C32 C10 119.5(2) . . ?
C7 C32 C34 133.2(2) . . ?
C10 C32 C34 107.27(17) . . ?
C34 C33 H33 120.7 . . ?
C43 C33 H33 120.7 . . ?
C43 C33 C34 118.7(2) . . ?
C33 C34 C32 133.07(19) . . ?
C33 C34 C36 120.10(19) . . ?
C36 C34 C32 106.77(17) . . ?
C19 C35 H35 119.3 . . ?
C48 C35 C19 121.4(2) . . ?
C48 C35 H35 119.3 . . ?
N2 C36 C34 109.03(17) . . ?
C2 C36 N2 130.07(19) . . ?
C2 C36 C34 120.90(19) . . ?
C11 C37 H37 119.5 . . ?
C31 C37 C11 121.1(2) . . ?
C31 C37 H37 119.5 . . ?
C16 C38 H38 119.6 . . ?
C18 C38 C16 120.87(16) . . ?
C18 C38 H38 119.6 . . ?
C29 C39 H39 120.1 . . ?
C29 C39 C46 119.70(17) . . ?
C46 C39 H39 120.1 . . ?
C24 C40 H40 120.1 . . ?
C50 C40 C24 119.79(17) . . ?
C50 C40 H40 120.1 . . ?
C15 C41 H41 121.3 . . ?
C23 C41 C15 117.4(2) . . ?
C23 C41 H41 121.3 . . ?
C22 C42 H42 119.7 . . ?
C52 C42 C22 120.69(17) . . ?
C52 C42 H42 119.7 . . ?
C21 C43 H43 119.7 . . ?
C33 C43 C21 120.6(2) . . ?
C33 C43 H43 119.7 . . ?
C14 C44 H44 120.1 . . ?
C30 C44 C14 119.77(17) . . ?
C30 C44 H44 120.1 . . ?
C9 C45 H45 120.3 . . ?
C47 C45 C9 119.5(2) . . ?
C47 C45 H45 120.3 . . ?
C39 C46 N4 119.85(17) . . ?
C39 C46 C52 119.83(18) . . ?
C52 C46 N4 120.32(18) . . ?
C23 C47 H47 119.5 . . ?
C45 C47 C23 120.9(2) . . ?
C45 C47 H47 119.5 . . ?
C10 C48 H48 121.2 . . ?
C35 C48 C10 117.6(2) . . ?
C35 C48 H48 121.2 . . ?
C8 C50 H50 120.3 . . ?
C40 C50 C8 119.40(17) . . ?
C40 C50 H50 120.3 . . ?
C42 C52 C46 120.14(18) . . ?
C42 C52 H52 119.9 . . ?
C46 C52 H52 119.9 . . ?
C24 C54 H54 119.6 . . ?
C56 C54 C24 120.75(17) . . ?
C56 C54 H54 119.6 . . ?
C1 C56 H56 119.7 . . ?
C54 C56 C1 120.60(17) . . ?
C54 C56 H56 119.7 . . ?
C13 C3 C49 119.4(4) . . ?
C13 C3 C55 120.4(4) . . ?
C49 C3 C55 120.2(3) . . ?
C3 C13 H13 119.3 . . ?
C3 C13 C53 121.3(4) . . ?
C53 C13 H13 119.3 . . ?
C49 C25 H25 119.8 . . ?
C51 C25 H25 119.8 . . ?
C51 C25 C49 120.4(4) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
C3 C49 C25 118.8(3) . . ?
C3 C49 C27 121.3(4) . . ?
C25 C49 C27 119.8(4) . . ?
C25 C51 H51 119.9 . . ?
C53 C51 C25 120.3(5) . . ?
C53 C51 H51 119.9 . . ?
C13 C53 H53 120.1 . . ?
C51 C53 C13 119.8(4) . . ?
C51 C53 H53 120.1 . . ?
C3 C55 H55A 109.5 . . ?
C3 C55 H55B 109.5 . . ?
C3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C16 C30 168.61(18) . . . . ?
N1 C4 C16 C38 -11.0(3) . . . . ?
N1 C4 C28 C20 -2.8(3) . . . . ?
N1 C6 C26 N3 4.2(3) . . . . ?
N1 C6 C26 C24 179.85(16) . . . . ?
N2 C10 C32 C7 178.70(17) . . . . ?
N2 C10 C32 C34 -2.8(2) . . . . ?
N2 C10 C48 C35 179.15(19) . . . . ?
N2 C14 C18 C38 -178.82(18) . . . . ?
N2 C14 C44 C30 179.44(18) . . . . ?
N3 C8 C22 C29 170.34(19) . . . . ?
N3 C8 C22 C42 -8.8(3) . . . . ?
N3 C8 C50 C40 2.1(3) . . . . ?
N4 C12 C17 C5 179.27(17) . . . . ?
N4 C12 C17 C9 0.2(2) . . . . ?
N4 C12 C31 C37 -178.26(19) . . . . ?
N4 C15 C41 C23 -178.7(2) . . . . ?
N4 C46 C52 C42 -179.35(18) . . . . ?
C1 C6 C26 N3 -172.67(17) . . . . ?
C1 C6 C26 C24 3.0(3) . . . . ?
C1 C20 C28 C4 2.1(3) . . . . ?
C2 C21 C43 C33 -2.4(4) . . . . ?
C4 N1 C6 C1 3.4(3) . . . . ?
C4 N1 C6 C26 -173.32(16) . . . . ?
C4 C16 C30 C44 -178.62(18) . . . . ?
C4 C16 C38 C18 179.26(18) . . . . ?
C5 C11 C37 C31 1.5(3) . . . . ?
C6 N1 C4 C16 178.14(16) . . . . ?
C6 N1 C4 C28 0.1(3) . . . . ?
C6 C1 C20 C28 1.1(3) . . . . ?
C6 C1 C56 C54 3.8(3) . . . . ?
C7 C19 C35 C48 -2.6(3) . . . . ?
C7 C32 C34 C33 3.9(4) . . . . ?
C7 C32 C34 C36 -179.2(2) . . . . ?
C8 N3 C26 C6 173.66(17) . . . . ?
C8 N3 C26 C24 -1.8(3) . . . . ?
C8 C22 C29 C39 -179.37(19) . . . . ?
C8 C22 C42 C52 178.86(18) . . . . ?
C9 C15 C41 C23 -1.3(3) . . . . ?
C9 C45 C47 C23 0.1(4) . . . . ?
C10 N2 C14 C18 -134.3(2) . . . . ?
C10 N2 C14 C44 45.5(3) . . . . ?
C10 N2 C36 C2 179.6(2) . . . . ?
C10 N2 C36 C34 -0.3(2) . . . . ?
C10 C32 C34 C33 -174.4(2) . . . . ?
C10 C32 C34 C36 2.5(2) . . . . ?
C11 C5 C17 C9 178.1(2) . . . . ?
C11 C5 C17 C12 -0.6(3) . . . . ?
C12 N4 C15 C9 -0.4(2) . . . . ?
C12 N4 C15 C41 177.3(2) . . . . ?
C12 N4 C46 C39 -50.8(3) . . . . ?
C12 N4 C46 C52 128.6(2) . . . . ?
C12 C31 C37 C11 -0.1(3) . . . . ?
C14 N2 C10 C32 178.50(16) . . . . ?
C14 N2 C10 C48 1.9(3) . . . . ?
C14 N2 C36 C2 3.0(3) . . . . ?
C14 N2 C36 C34 -176.92(17) . . . . ?
C14 C18 C38 C16 -0.8(3) . . . . ?
C15 N4 C12 C17 0.2(2) . . . . ?
C15 N4 C12 C31 177.1(2) . . . . ?
C15 N4 C46 C39 127.7(2) . . . . ?
C15 N4 C46 C52 -52.9(3) . . . . ?
C15 C9 C17 C5 -179.3(2) . . . . ?
C15 C9 C17 C12 -0.5(2) . . . . ?
C15 C9 C45 C47 -1.3(3) . . . . ?
C16 C4 C28 C20 179.23(17) . . . . ?
C16 C30 C44 C14 -0.5(3) . . . . ?
C17 C5 C11 C37 -1.1(3) . . . . ?
C17 C9 C15 N4 0.6(2) . . . . ?
C17 C9 C15 C41 -177.35(19) . . . . ?
C17 C9 C45 C47 177.8(2) . . . . ?
C17 C12 C31 C37 -1.7(3) . . . . ?
C18 C14 C44 C30 -0.7(3) . . . . ?
C19 C7 C32 C10 2.2(3) . . . . ?
C19 C7 C32 C34 -175.9(2) . . . . ?
C19 C35 C48 C10 0.5(3) . . . . ?
C20 C1 C6 N1 -4.0(3) . . . . ?
C20 C1 C6 C26 172.75(17) . . . . ?
C20 C1 C56 C54 -175.42(18) . . . . ?
C21 C2 C36 N2 -176.5(2) . . . . ?
C21 C2 C36 C34 3.4(3) . . . . ?
C22 C8 C50 C40 -178.89(18) . . . . ?
C22 C29 C39 C46 0.6(3) . . . . ?
C22 C42 C52 C46 0.4(3) . . . . ?
C24 C40 C50 C8 -1.6(3) . . . . ?
C24 C54 C56 C1 2.6(3) . . . . ?
C26 N3 C8 C22 -179.43(17) . . . . ?
C26 N3 C8 C50 -0.3(3) . . . . ?
C26 C24 C40 C50 -0.3(3) . . . . ?
C26 C24 C54 C56 -6.2(3) . . . . ?
C28 C4 C16 C30 -13.3(3) . . . . ?
C28 C4 C16 C38 167.05(18) . . . . ?
C29 C22 C42 C52 -0.3(3) . . . . ?
C29 C39 C46 N4 178.84(19) . . . . ?
C29 C39 C46 C52 -0.5(3) . . . . ?
C30 C16 C38 C18 -0.4(3) . . . . ?
C31 C12 C17 C5 2.0(3) . . . . ?
C31 C12 C17 C9 -177.03(18) . . . . ?
C32 C7 C19 C35 1.1(3) . . . . ?
C32 C10 C48 C35 2.9(3) . . . . ?
C32 C34 C36 N2 -1.3(2) . . . . ?
C32 C34 C36 C2 178.73(19) . . . . ?
C33 C34 C36 N2 176.06(17) . . . . ?
C33 C34 C36 C2 -3.9(3) . . . . ?
C34 C33 C43 C21 1.9(3) . . . . ?
C36 N2 C10 C32 1.9(2) . . . . ?
C36 N2 C10 C48 -174.70(19) . . . . ?
C36 N2 C14 C18 41.6(3) . . . . ?
C36 N2 C14 C44 -138.5(2) . . . . ?
C36 C2 C21 C43 -0.3(3) . . . . ?
C38 C16 C30 C44 1.0(3) . . . . ?
C39 C46 C52 C42 0.0(3) . . . . ?
C40 C24 C26 N3 2.1(3) . . . . ?
C40 C24 C26 C6 -173.32(17) . . . . ?
C40 C24 C54 C56 170.24(19) . . . . ?
C41 C23 C47 C45 0.6(4) . . . . ?
C42 C22 C29 C39 -0.2(3) . . . . ?
C43 C33 C34 C32 177.7(2) . . . . ?
C43 C33 C34 C36 1.2(3) . . . . ?
C44 C14 C18 C38 1.3(3) . . . . ?
C45 C9 C15 N4 179.85(19) . . . . ?
C45 C9 C15 C41 1.9(3) . . . . ?
C45 C9 C17 C5 1.5(4) . . . . ?
C45 C9 C17 C12 -179.6(2) . . . . ?
C46 N4 C12 C17 178.89(17) . . . . ?
C46 N4 C12 C31 -4.2(3) . . . . ?
C46 N4 C15 C9 -179.19(17) . . . . ?
C46 N4 C15 C41 -1.5(3) . . . . ?
C47 C23 C41 C15 0.0(4) . . . . ?
C48 C10 C32 C7 -4.3(3) . . . . ?
C48 C10 C32 C34 174.21(17) . . . . ?
C50 C8 C22 C29 -8.8(3) . . . . ?
C50 C8 C22 C42 172.09(19) . . . . ?
C54 C24 C26 N3 178.73(17) . . . . ?
C54 C24 C26 C6 3.3(3) . . . . ?
C54 C24 C40 C50 -176.87(19) . . . . ?
C56 C1 C6 N1 176.71(16) . . . . ?
C56 C1 C6 C26 -6.6(3) . . . . ?
C56 C1 C20 C28 -179.63(18) . . . . ?
C3 C13 C53 C51 -0.9(5) . . . . ?
C13 C3 C49 C25 0.0(4) . . . . ?
C13 C3 C49 C27 177.3(3) . . . . ?
C25 C51 C53 C13 0.5(5) . . . . ?
C49 C3 C13 C53 0.6(5) . . . . ?
C49 C25 C51 C53 0.1(5) . . . . ?
C51 C25 C49 C3 -0.4(5) . . . . ?
C51 C25 C49 C27 -177.7(3) . . . . ?
C55 C3 C13 C53 178.9(3) . . . . ?
C55 C3 C49 C25 -178.3(3) . . . . ?
C55 C3 C49 C27 -1.0(5) . . . . ?

_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_yxw-kz-tol_0113_auto
_database_code_depnum_ccdc_archive 'CCDC 2429114'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-01-14
_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         'C48 H30 N4, C7 H8'
_chemical_formula_sum            'C55 H38 N4'
_chemical_formula_weight         754.89
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   30.1235(7)
_cell_length_b                   14.8515(4)
_cell_length_c                   8.8086(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3940.78(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7840
_cell_measurement_theta_min      2.9340
_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  0.89116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13292
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.312
_diffrn_reflns_theta_min         5.959
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  16.00   0.50    0.05    --   44.63 -19.00  60.00   62
  2  ω    -24.00   9.00   0.50    0.05    --   44.63 -36.00  28.00   66
  3  ω     12.00  38.00   0.50    0.05    --   44.63 -36.00  28.00   52
  4  ω    -31.00  19.00   0.50    0.05    --   44.63 -19.00 -30.00  100
  5  ω    -33.00  22.00   0.50    0.05    --   44.63 -19.00 -90.00  110
  6  ω     42.00  67.00   0.50    0.05    --  108.93 -61.00 -60.00   50
  7  ω     40.00  67.00   0.50    0.05    --  108.93 -61.00-150.00   54
  8  ω     45.00 108.00   0.50    0.05    --  108.93-125.00-180.00  126
  9  ω     41.00  67.00   0.50    0.05    --  108.93 -61.00  30.00   52
 10  ω     36.00  68.00   0.50    0.05    --  108.93-135.00 163.00   64
 11  ω    -53.00 -27.00   0.50    0.05    -- -100.00  45.00-150.00   52
 12  ω    -54.00 -28.00   0.50    0.05    -- -100.00  45.00   0.00   52
 13  ω   -123.00 -97.00   0.50    0.05    -- -100.00 -36.00  28.00   52
 14  ω   -170.00-127.00   0.50    0.05    -- -100.00-135.00 163.00   86
 15  ω   -122.00 -84.00   0.50    0.05    -- -100.00-135.00 163.00   76
 16  ω   -168.00-103.00   0.50    0.05    -- -100.00 -85.00-134.00  130
 17  ω   -147.00-121.00   0.50    0.05    -- -100.00 -36.00  28.00   52
 18  ω    -31.00   5.00   0.50    0.05    --   44.63 -19.00   0.00   72
 19  ω     -9.00  18.00   0.50    0.05    --   44.63 -19.00-150.00   54
 20  ω    -27.00   1.00   0.50    0.05    --   44.63 -19.00-180.00   56
 21  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00 150.00   50
 22  ω   -173.00-129.00   0.50    0.05    -- -100.00 -45.00 150.00   88
 23  ω   -155.00-124.00   0.50    0.05    -- -100.00-125.00 150.00   62
 24  ω   -112.00 -86.00   0.50    0.05    -- -100.00-125.00 150.00   52
 25  ω    -59.00 -29.00   0.50    0.05    -- -100.00  61.00  90.00   60
 26  ω   -104.00 -79.00   0.50    0.05    -- -100.00 -45.00 150.00   50
 27  ω     59.00  88.00   0.50    0.05    --  108.93 -77.00-150.00   58
 28  ω     35.00  68.00   0.50    0.05    --  108.93 -61.00 120.00   66
 29  ω     46.00  72.00   0.50    0.05    --  108.93 -77.00 -60.00   52
 30  ω     35.00  68.00   0.50    0.05    --  108.93 -61.00-180.00   66
 31  ω     41.00  99.00   0.50    0.05    --  108.93 -94.00  30.00  116
 32  ω    -89.00 -64.00   0.50    0.05    --  -44.63 135.00-131.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123013000
_diffrn_orient_matrix_UB_12      0.0997362000
_diffrn_orient_matrix_UB_13      0.0235425000
_diffrn_orient_matrix_UB_21      -0.0435966000
_diffrn_orient_matrix_UB_22      0.0285006000
_diffrn_orient_matrix_UB_23      -0.0779218000
_diffrn_orient_matrix_UB_31      -0.0238004000
_diffrn_orient_matrix_UB_32      -0.0007819000
_diffrn_orient_matrix_UB_33      0.1546800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.443
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                2403
_reflns_number_total             2981
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.117
_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)+(0.1101P)²+0.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C25
 1.395 with sigma of 0.005
 C25-C13
 1.395 with sigma of 0.005
 C13-C27
 1.395 with sigma of 0.005
3. Rigid bond restraints
 C10, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C3(H3),
 C13(H13), C25(H25)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
N1 N 0.67036(10) 0.7865(2) 0.8120(3) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.54565(10) 0.8613(2) 0.2365(4) 0.0393(7) Uani 1 1 d . . . . .
C1 C 0.54675(12) 0.9111(3) -0.0254(4) 0.0375(8) Uani 1 1 d . . . . .
C2 C 0.71954(13) 0.9227(3) 0.8439(5) 0.0426(9) Uani 1 1 d . . . . .
H2 H 0.710666 0.951682 0.752692 0.051 Uiso 1 1 calc R U . . .
C4 C 0.71321(13) 0.7995(3) 1.0242(5) 0.0431(9) Uani 1 1 d . . . . .
C5 C 0.68148(18) 0.6553(3) 1.1529(6) 0.0600(13) Uani 1 1 d . . . . .
H5 H 0.698108 0.659768 1.244244 0.072 Uiso 1 1 calc R U . . .
C6 C 0.67657(12) 0.8318(3) 0.5469(4) 0.0411(8) Uani 1 1 d . . . . .
H6 H 0.707871 0.835986 0.558067 0.049 Uiso 1 1 calc R U . . .
C8 C 0.58966(12) 0.8700(3) 0.2416(4) 0.0375(8) Uani 1 1 d . . . . .
C9 C 0.76337(15) 0.9206(3) 1.0756(5) 0.0528(11) Uani 1 1 d . . . . .
H9 H 0.785207 0.948190 1.137982 0.063 Uiso 1 1 calc R U . . .
C10 C 0.63243(17) 0.6407(3) 0.8785(6) 0.0580(11) Uani 1 1 d . U . . .
H10 H 0.616200 0.634428 0.786657 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6292(2) 0.5781(3) 0.9966(7) 0.0726(16) Uani 1 1 d . . . . .
H11 H 0.610151 0.527699 0.983578 0.087 Uiso 1 1 calc R U . . .
C12 C 0.52416(12) 0.8830(3) 0.1069(4) 0.0376(8) Uani 1 1 d . . . . .
C14 C 0.66091(14) 0.7129(3) 0.9043(5) 0.0448(9) Uani 1 1 d . U . . .
C15 C 0.61109(12) 0.8468(2) 0.3879(4) 0.0373(8) Uani 1 1 d . . . . .
C16 C 0.70201(12) 0.8400(2) 0.8849(4) 0.0380(8) Uani 1 1 d . . . . .
C17 C 0.59303(13) 0.9206(3) -0.0152(5) 0.0409(8) Uani 1 1 d . . . . .
H17 H 0.609570 0.939625 -0.101242 0.049 Uiso 1 1 calc R U . . .
C18 C 0.74447(14) 0.8395(3) 1.1192(5) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.752694 0.811766 1.212159 0.059 Uiso 1 1 calc R U . . .
C19 C 0.61403(12) 0.9027(3) 0.1167(5) 0.0409(8) Uani 1 1 d . . . . .
H19 H 0.645120 0.912076 0.125315 0.049 Uiso 1 1 calc R U . . .
C20 C 0.52224(12) 0.9310(2) -0.1610(4) 0.0396(8) Uani 1 1 d . . . . .
H20 H 0.537779 0.944384 -0.252149 0.047 Uiso 1 1 calc R U . . .
C21 C 0.58537(12) 0.8193(3) 0.5126(4) 0.0425(9) Uani 1 1 d . . . . .
H21 H 0.554087 0.814223 0.501948 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6523(2) 0.5858(3) 1.1306(7) 0.0722(16) Uani 1 1 d . . . . .
H22 H 0.647930 0.542514 1.208606 0.087 Uiso 1 1 calc R U . . .
C23 C 0.75035(14) 0.9619(3) 0.9398(5) 0.0481(9) Uani 1 1 d . . . . .
H23 H 0.762996 1.018245 0.912843 0.058 Uiso 1 1 calc R U . . .
C24 C 0.65061(12) 0.8054(3) 0.6696(4) 0.0376(8) Uani 1 1 d . . . . .
C26 C 0.65703(12) 0.8520(3) 0.4081(4) 0.0392(8) Uani 1 1 d . . . . .
H26 H 0.675268 0.869688 0.325311 0.047 Uiso 1 1 calc R U . . .
C28 C 0.60487(12) 0.7994(3) 0.6502(5) 0.0413(8) Uani 1 1 d . . . . .
H28 H 0.586775 0.781329 0.733145 0.050 Uiso 1 1 calc R U . . .
C29 C 0.68618(14) 0.7195(3) 1.0374(5) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.500000 0.6557(8) 0.2810(16) 0.107(3) Uani 1 2 d DS TU P . .
H3 H 0.499999 0.719265 0.292578 0.129 Uiso 1 2 calc R U P . .
C7 C 0.500000 0.3644(9) 0.252(3) 0.171(7) Uani 1 2 d S TU P . .
H7A H 0.496000 0.338360 0.352940 0.256 Uiso 0.5 1 calc R U P A -1
H7B H 0.528336 0.344004 0.209106 0.256 Uiso 0.5 1 calc R U P A -1
H7C H 0.475664 0.344932 0.185466 0.256 Uiso 0.5 1 calc R U P A -1
C13 C 0.4607(3) 0.5189(5) 0.2633(15) 0.136(3) Uani 1 1 d D U . . .
H13 H 0.433410 0.487244 0.256277 0.164 Uiso 1 1 calc R U . . .
C25 C 0.4599(2) 0.6120(5) 0.2731(13) 0.128(3) Uani 1 1 d D U . . .
H25 H 0.432660 0.644317 0.274235 0.153 Uiso 1 1 calc R U . . .
C27 C 0.500000 0.4702(8) 0.263(2) 0.140(5) Uani 1 2 d DS TU 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
N1 C14 1.392(5) . ?
N1 C16 1.397(5) . ?
N1 C24 1.416(5) . ?
N2 C8 1.333(5) . ?
N2 C12 1.351(5) . ?
C1 C12 1.413(5) . ?
C1 C17 1.404(5) . ?
C1 C20 1.435(5) . ?
C2 H2 0.9500 . ?
C2 C16 1.385(5) . ?
C2 C23 1.383(5) . ?
C4 C16 1.407(5) . ?
C4 C18 1.393(6) . ?
C4 C29 1.446(6) . ?
C5 H5 0.9500 . ?
C5 C22 1.370(8) . ?
C5 C29 1.402(6) . ?
C6 H6 0.9500 . ?
C6 C24 1.390(5) . ?
C6 C26 1.390(5) . ?
C8 C15 1.482(5) . ?
C8 C19 1.409(5) . ?
C9 H9 0.9500 . ?
C9 C18 1.386(7) . ?
C9 C23 1.400(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(7) . ?
C10 C14 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C22 1.374(9) . ?
C12 C12 1.456(7) 4_655 ?
C14 C29 1.402(6) . ?
C15 C21 1.406(5) . ?
C15 C26 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C19 1.350(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.340(7) 4_655 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C28 1.379(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C28 1.391(5) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C25 1.373(5) 4_655 ?
C3 C25 1.373(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C27 1.575(18) . ?
C13 H13 0.9500 . ?
C13 C25 1.386(6) . ?
C13 C27 1.386(5) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C16 108.5(3) . . ?
C14 N1 C24 125.9(3) . . ?
C16 N1 C24 125.6(3) . . ?
C8 N2 C12 118.8(3) . . ?
C12 C1 C20 120.0(3) . . ?
C17 C1 C12 117.1(3) . . ?
C17 C1 C20 122.9(3) . . ?
C16 C2 H2 121.0 . . ?
C23 C2 H2 121.0 . . ?
C23 C2 C16 118.0(4) . . ?
C16 C4 C29 106.6(4) . . ?
C18 C4 C16 120.2(4) . . ?
C18 C4 C29 133.1(4) . . ?
C22 C5 H5 120.9 . . ?
C22 C5 C29 118.2(5) . . ?
C29 C5 H5 120.9 . . ?
C24 C6 H6 119.8 . . ?
C24 C6 C26 120.4(3) . . ?
C26 C6 H6 119.8 . . ?
N2 C8 C15 116.1(3) . . ?
N2 C8 C19 121.7(4) . . ?
C19 C8 C15 122.1(3) . . ?
C18 C9 H9 119.9 . . ?
C18 C9 C23 120.1(4) . . ?
C23 C9 H9 119.9 . . ?
C11 C10 H10 122.1 . . ?
C14 C10 H10 122.1 . . ?
C14 C10 C11 115.7(5) . . ?
C10 C11 H11 118.4 . . ?
C22 C11 C10 123.2(5) . . ?
C22 C11 H11 118.4 . . ?
N2 C12 C1 122.5(3) . . ?
N2 C12 C12 118.6(2) . 4_655 ?
C1 C12 C12 118.8(2) . 4_655 ?
N1 C14 C29 108.8(3) . . ?
C10 C14 N1 129.5(4) . . ?
C10 C14 C29 121.7(4) . . ?
C21 C15 C8 120.5(3) . . ?
C26 C15 C8 122.0(3) . . ?
C26 C15 C21 117.5(3) . . ?
N1 C16 C4 108.8(3) . . ?
C2 C16 N1 130.1(3) . . ?
C2 C16 C4 121.0(4) . . ?
C1 C17 H17 120.0 . . ?
C19 C17 C1 120.1(4) . . ?
C19 C17 H17 120.0 . . ?
C4 C18 H18 120.6 . . ?
C9 C18 C4 118.8(4) . . ?
C9 C18 H18 120.6 . . ?
C8 C19 H19 120.1 . . ?
C17 C19 C8 119.7(3) . . ?
C17 C19 H19 120.1 . . ?
C1 C20 H20 119.5 . . ?
C20 C20 C1 121.0(2) 4_655 . ?
C20 C20 H20 119.5 4_655 . ?
C15 C21 H21 119.5 . . ?
C28 C21 C15 121.0(3) . . ?
C28 C21 H21 119.5 . . ?
C5 C22 C11 120.7(5) . . ?
C5 C22 H22 119.6 . . ?
C11 C22 H22 119.6 . . ?
C2 C23 C9 121.7(4) . . ?
C2 C23 H23 119.1 . . ?
C9 C23 H23 119.1 . . ?
C6 C24 N1 120.5(3) . . ?
C6 C24 C28 118.7(3) . . ?
C28 C24 N1 120.8(3) . . ?
C6 C26 C15 121.3(3) . . ?
C6 C26 H26 119.3 . . ?
C15 C26 H26 119.3 . . ?
C21 C28 C24 121.1(3) . . ?
C21 C28 H28 119.5 . . ?
C24 C28 H28 119.5 . . ?
C5 C29 C4 132.4(4) . . ?
C14 C29 C4 107.2(3) . . ?
C14 C29 C5 120.3(4) . . ?
C25 C3 H3 118.3 . . ?
C25 C3 H3 118.3 4_655 . ?
C25 C3 C25 123.3(11) . 4_655 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C7 H7A 109.5 . . ?
C27 C7 H7B 109.5 . . ?
C27 C7 H7C 109.5 . . ?
C25 C13 H13 118.8 . . ?
C25 C13 C27 122.4(9) . . ?
C27 C13 H13 118.8 . . ?
C3 C25 C13 117.2(8) . . ?
C3 C25 H25 121.4 . . ?
C13 C25 H25 121.4 . . ?
C13 C27 C7 121.4(6) 4_655 . ?
C13 C27 C7 121.4(6) . . ?
C13 C27 C13 117.1(11) . 4_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C14 C29 C4 -1.6(4) . . . . ?
N1 C14 C29 C5 177.4(4) . . . . ?
N1 C24 C28 C21 178.8(4) . . . . ?
N2 C8 C15 C21 -1.2(5) . . . . ?
N2 C8 C15 C26 179.3(3) . . . . ?
N2 C8 C19 C17 -4.2(6) . . . . ?
C1 C17 C19 C8 3.3(6) . . . . ?
C6 C24 C28 C21 -0.1(6) . . . . ?
C8 N2 C12 C1 2.6(5) . . . . ?
C8 N2 C12 C12 -173.3(2) . . . 4_655 ?
C8 C15 C21 C28 -178.6(3) . . . . ?
C8 C15 C26 C6 178.7(3) . . . . ?
C10 C11 C22 C5 -2.5(9) . . . . ?
C10 C14 C29 C4 177.5(4) . . . . ?
C10 C14 C29 C5 -3.5(6) . . . . ?
C11 C10 C14 N1 -178.2(4) . . . . ?
C11 C10 C14 C29 2.9(6) . . . . ?
C12 N2 C8 C15 178.8(3) . . . . ?
C12 N2 C8 C19 1.2(5) . . . . ?
C12 C1 C17 C19 0.3(5) . . . . ?
C12 C1 C20 C20 5.9(4) . . . 4_655 ?
C14 N1 C16 C2 -175.0(4) . . . . ?
C14 N1 C16 C4 0.7(4) . . . . ?
C14 N1 C24 C6 -134.9(4) . . . . ?
C14 N1 C24 C28 46.2(5) . . . . ?
C14 C10 C11 C22 0.1(8) . . . . ?
C15 C8 C19 C17 178.3(3) . . . . ?
C15 C21 C28 C24 -0.5(6) . . . . ?
C16 N1 C14 C10 -178.4(4) . . . . ?
C16 N1 C14 C29 0.6(4) . . . . ?
C16 N1 C24 C6 46.5(5) . . . . ?
C16 N1 C24 C28 -132.3(4) . . . . ?
C16 C2 C23 C9 -0.8(6) . . . . ?
C16 C4 C18 C9 1.5(6) . . . . ?
C16 C4 C29 C5 -176.8(4) . . . . ?
C16 C4 C29 C14 2.0(4) . . . . ?
C17 C1 C12 N2 -3.4(6) . . . . ?
C17 C1 C12 C12 172.5(2) . . . 4_655 ?
C17 C1 C20 C20 -172.3(3) . . . 4_655 ?
C18 C4 C16 N1 179.7(3) . . . . ?
C18 C4 C16 C2 -4.1(5) . . . . ?
C18 C4 C29 C5 1.6(7) . . . . ?
C18 C4 C29 C14 -179.6(4) . . . . ?
C18 C9 C23 C2 -1.7(6) . . . . ?
C19 C8 C15 C21 176.4(3) . . . . ?
C19 C8 C15 C26 -3.2(6) . . . . ?
C20 C1 C12 N2 178.3(3) . . . . ?
C20 C1 C12 C12 -5.8(4) . . . 4_655 ?
C20 C1 C17 C19 178.5(4) . . . . ?
C21 C15 C26 C6 -0.8(5) . . . . ?
C22 C5 C29 C4 179.7(4) . . . . ?
C22 C5 C29 C14 1.1(6) . . . . ?
C23 C2 C16 N1 178.9(4) . . . . ?
C23 C2 C16 C4 3.7(5) . . . . ?
C23 C9 C18 C4 1.3(6) . . . . ?
C24 N1 C14 C10 2.8(6) . . . . ?
C24 N1 C14 C29 -178.2(3) . . . . ?
C24 N1 C16 C2 3.8(6) . . . . ?
C24 N1 C16 C4 179.4(3) . . . . ?
C24 C6 C26 C15 0.3(6) . . . . ?
C26 C6 C24 N1 -178.7(3) . . . . ?
C26 C6 C24 C28 0.2(5) . . . . ?
C26 C15 C21 C28 0.9(5) . . . . ?
C29 C4 C16 N1 -1.6(4) . . . . ?
C29 C4 C16 C2 174.5(3) . . . . ?
C29 C4 C18 C9 -176.7(4) . . . . ?
C29 C5 C22 C11 1.9(8) . . . . ?
C25 C3 C25 C13 3(2) 4_655 . . . ?
C25 C13 C27 C7 -179.8(14) . . . . ?
C25 C13 C27 C13 -4(3) . . . 4_655 ?
C27 C13 C25 C3 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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_yxw-kz-bz_1021_auto_tw
_database_code_depnum_ccdc_archive 'CCDC 2429113'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4, 3(C6 H6)'
_chemical_formula_sum            'C66 H48 N4'
_chemical_formula_weight         897.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   29.0124(7)
_cell_length_b                   9.1087(2)
_cell_length_c                   19.0026(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.111(2)
_cell_angle_gamma                90
_cell_volume                     4799.45(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10692
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.4840
_cell_measurement_theta_min      1.6040
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9510
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.716
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -74.00   0.50    0.32    -- -100.00  77.00-180.00   66
  2  ω    -65.00 -26.00   0.50    0.32    -- -100.00  77.00-180.00   78
  3  ω    -73.00 -26.00   0.50    0.32    -- -100.00  61.00-180.00   94
  4  ω    -60.00 -27.00   0.50    0.32    -- -100.00  61.00-120.00   66
  5  ω    -53.00 -27.00   0.50    0.32    -- -100.00  45.00   0.00   52
  6  ω    -54.00 -25.00   0.50    0.32    -- -100.00  45.00  60.00   58
  7  ω    -74.00 -48.00   0.50    0.32    -- -100.00  61.00 120.00   52
  8  ω    -52.00 -25.00   0.50    0.32    -- -100.00  45.00 150.00   54
  9  ω    -69.00 -37.00   0.50    0.32    -- -100.00 125.00  60.00   64
 10  ω    -55.00 -29.00   0.50    0.32    -- -100.00 125.00  30.00   52
 11  ω   -111.00 -68.00   0.50    0.32    -- -100.00 125.00  30.00   86
 12  ω   -104.00 -78.00   0.50    0.32    -- -100.00 125.00  60.00   52
 13  ω   -119.00 -32.00   0.50    0.61    --  -44.63 -12.00-133.00  174
 14  ω   -159.00 -54.00   0.50    0.32    -- -100.00 -12.00-133.00  210
 15  ω   -120.00 -67.00   0.50    0.61    --  -44.63-179.00 120.00  106
 16  ω     39.00  68.00   0.50    0.32    --  111.16 -61.00  60.00   58
 17  ω     42.00  67.00   0.50    0.32    --  111.16 -61.00  30.00   50
 18  ω    -11.00  20.00   0.50    0.61    --   44.63 -19.00  60.00   62
 19  ω     39.00  64.00   0.50    0.32    --  111.16 -61.00 -90.00   50
 20  ω    -30.00  -5.00   0.50    0.61    --   44.63 -12.00-133.00   50
 21  ω     64.00 102.00   0.50    0.32    --  111.16-125.00-180.00   76
 22  ω     49.00  79.00   0.50    0.32    --  111.16 -94.00  30.00   60
 23  ω     65.00 145.00   0.50    0.32    --  111.16  12.00  38.00  160
 24  ω    105.00 150.00   0.50    0.32    --  111.16  30.00 150.00   90
 25  ω     16.00 121.00   0.50    0.61    --   44.63  12.00  38.00  210
 26  ω    -21.00   4.00   0.50    0.61    --  -44.63  12.00  38.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0518004000
_diffrn_orient_matrix_UB_12      0.0179237000
_diffrn_orient_matrix_UB_13      0.0513410000
_diffrn_orient_matrix_UB_21      -0.0185292000
_diffrn_orient_matrix_UB_22      -0.0204931000
_diffrn_orient_matrix_UB_23      0.0674784000
_diffrn_orient_matrix_UB_31      0.0078473000
_diffrn_orient_matrix_UB_32      -0.1668818000
_diffrn_orient_matrix_UB_33      -0.0027726000
_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_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6997
_reflns_number_total             9510
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.112
_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)+(0.0749P)²+12.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.2824
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66403
 0.33597
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C19(H19),
 C21(H21), C23(H23), C24(H24), C26(H26), C28(H28), C30(H30), C33(H33), C37(H37),
  C38(H38), C39(H39), C42(H42), C45(H45), C48(H48), C51(H51), C52(H52),
 C55(H55), C58(H58), C59(H59), C60(H60), C63(H63), C65(H65), C66(H66), C2(H2),
 C5(H5), C31(H31), C35(H35), C47(H47), C53(H53), C13(H13), C15(H15), C27(H27),
 C29(H29), C49(H49), C57(H57), C17(H17), C25(H25), C41(H41), C43(H43), C61(H61),
  C64(H64)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21082(12) 0.4607(4) 0.40445(19) 0.0327(8) Uani 1 1 d . . . . .
N2 N 0.07770(13) -0.1094(5) 0.3329(2) 0.0399(9) Uani 1 1 d . . . . .
N3 N 0.42222(14) -0.0199(5) 0.2902(2) 0.0385(9) Uani 1 1 d . . . . .
N4 N 0.29888(12) 0.4911(4) 0.3788(2) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.36208(15) 0.3698(5) 0.3439(2) 0.0343(10) Uani 1 1 d . . . . .
C3 C 0.49477(17) -0.2206(6) 0.4555(3) 0.0493(13) Uani 1 1 d . . . . .
H3 H 0.505000 -0.218606 0.507801 0.059 Uiso 1 1 calc R U . . .
C4 C 0.14904(16) 0.0457(5) 0.3632(2) 0.0344(10) Uani 1 1 d . . . . .
H4 H 0.167407 -0.035109 0.354720 0.041 Uiso 1 1 calc R U . . .
C6 C 0.14482(15) 0.3006(5) 0.3977(2) 0.0332(10) Uani 1 1 d . . . . .
C7 C 0.00641(17) -0.4190(7) 0.3539(3) 0.0535(14) Uani 1 1 d . . . . .
H7 H -0.005363 -0.505889 0.326894 0.064 Uiso 1 1 calc R U . . .
C8 C 0.16861(15) 0.4445(5) 0.4181(2) 0.0329(10) Uani 1 1 d . . . . .
C9 C 0.41146(17) 0.3564(6) 0.3556(3) 0.0414(11) Uani 1 1 d . . . . .
H9 H 0.432055 0.436105 0.376530 0.050 Uiso 1 1 calc R U . . .
C10 C 0.23433(15) 0.5897(5) 0.4206(2) 0.0316(9) Uani 1 1 d . . . . .
C11 C 0.03987(18) -0.1587(7) 0.4340(3) 0.0494(13) Uani 1 1 d . . . . .
H11 H 0.051060 -0.071449 0.461077 0.059 Uiso 1 1 calc R U . . .
C12 C 0.17116(15) 0.1794(5) 0.3841(2) 0.0342(10) Uani 1 1 d . . . . .
H12 H 0.204597 0.189871 0.389469 0.041 Uiso 1 1 calc R U . . .
C14 C 0.09569(16) 0.2807(6) 0.3891(3) 0.0371(10) Uani 1 1 d . . . . .
H14 H 0.077189 0.360824 0.398031 0.044 Uiso 1 1 calc R U . . .
C16 C 0.45188(15) -0.1155(6) 0.3405(3) 0.0362(10) Uani 1 1 d . . . . .
C18 C 0.28027(15) 0.6079(5) 0.4061(2) 0.0330(10) Uani 1 1 d . . . . .
C19 C 0.46642(16) -0.1066(6) 0.4178(3) 0.0428(12) Uani 1 1 d . . . . .
H19 H 0.457282 -0.026630 0.442865 0.051 Uiso 1 1 calc R U . . .
C20 C 0.21556(16) 0.7097(6) 0.4521(2) 0.0365(10) Uani 1 1 d . . . . .
C21 C 0.10163(18) -0.1512(7) 0.2175(3) 0.0485(13) Uani 1 1 d . . . . .
H21 H 0.118550 -0.061050 0.220305 0.058 Uiso 1 1 calc R U . . .
C22 C 0.10031(16) 0.0283(5) 0.3546(2) 0.0353(10) Uani 1 1 d . . . . .
C23 C 0.41677(19) -0.2252(7) 0.0942(3) 0.0528(14) Uani 1 1 d . . . . .
H23 H 0.416393 -0.275746 0.050302 0.063 Uiso 1 1 calc R U . . .
C24 C 0.24248(16) 0.8420(5) 0.4691(3) 0.0369(10) Uani 1 1 d . . . . .
H24 H 0.230127 0.920500 0.491152 0.044 Uiso 1 1 calc R U . . .
C26 C 0.35176(16) 0.1240(6) 0.2943(2) 0.0375(11) Uani 1 1 d . . . . .
H26 H 0.331254 0.044279 0.273090 0.045 Uiso 1 1 calc R U . . .
C28 C 0.36696(16) 0.6383(6) 0.3782(3) 0.0391(11) Uani 1 1 d . . . . .
H28 H 0.396631 0.646258 0.366800 0.047 Uiso 1 1 calc R U . . .
C30 C 0.34864(16) 0.7566(6) 0.4050(3) 0.0394(11) Uani 1 1 d . . . . .
H30 H 0.365264 0.847770 0.411879 0.047 Uiso 1 1 calc R U . . .
C32 C 0.34162(15) 0.5049(5) 0.3675(2) 0.0338(10) Uani 1 1 d . . . . .
C33 C 0.28518(17) 0.8597(6) 0.4549(3) 0.0414(11) Uani 1 1 d . . . . .
H33 H 0.302104 0.950060 0.466411 0.050 Uiso 1 1 calc R U . . .
C34 C 0.41639(16) -0.0770(6) 0.2190(3) 0.0381(11) Uani 1 1 d . . . . .
C36 C 0.40133(16) 0.1121(6) 0.3071(2) 0.0362(10) Uani 1 1 d . . . . .
C37 C 0.44243(18) -0.2843(6) 0.1620(3) 0.0447(12) Uani 1 1 d . . . . .
H37 H 0.459282 -0.374607 0.165107 0.054 Uiso 1 1 calc R U . . .
C38 C 0.33244(15) 0.2515(6) 0.3126(3) 0.0381(11) Uani 1 1 d . . . . .
H38 H 0.298552 0.259146 0.303781 0.046 Uiso 1 1 calc R U . . .
C39 C 0.43098(16) 0.2298(6) 0.3373(3) 0.0421(12) Uani 1 1 d . . . . .
H39 H 0.464815 0.222710 0.345428 0.051 Uiso 1 1 calc R U . . .
C40 C 0.46548(15) -0.2340(6) 0.3034(3) 0.0389(11) Uani 1 1 d . . . . .
C42 C 0.14765(16) 0.5578(6) 0.4498(3) 0.0391(11) Uani 1 1 d . . . . .
H42 H 0.117610 0.543063 0.459248 0.047 Uiso 1 1 calc R U . . .
C44 C 0.44251(16) -0.2061(6) 0.2252(3) 0.0394(11) Uani 1 1 d . . . . .
C45 C 0.39190(19) -0.0948(7) 0.0895(3) 0.0494(13) Uani 1 1 d . . . . .
H45 H 0.374975 -0.057459 0.042322 0.059 Uiso 1 1 calc R U . . .
C46 C 0.05427(16) -0.3212(6) 0.2674(3) 0.0445(12) Uani 1 1 d . . . . .
C48 C 0.39085(17) -0.0159(6) 0.1522(3) 0.0413(11) Uani 1 1 d . . . . .
H48 H 0.373700 0.073893 0.149153 0.050 Uiso 1 1 calc R U . . .
C50 C 0.30500(16) 0.7425(6) 0.4224(3) 0.0373(10) Uani 1 1 d . . . . .
C51 C 0.05159(18) -0.4186(7) 0.2095(3) 0.0557(15) Uani 1 1 d . . . . .
H51 H 0.035225 -0.509720 0.206929 0.067 Uiso 1 1 calc R U . . .
C52 C 0.17139(16) 0.6885(6) 0.4663(3) 0.0390(11) Uani 1 1 d . . . . .
H52 H 0.157830 0.765433 0.487553 0.047 Uiso 1 1 calc R U . . .
C54 C 0.03505(16) -0.3211(6) 0.3289(3) 0.0452(13) Uani 1 1 d . . . . .
C55 C 0.0728(2) -0.3813(8) 0.1564(3) 0.0632(17) Uani 1 1 d . . . . .
H55 H 0.070599 -0.446738 0.116612 0.076 Uiso 1 1 calc R U . . .
C56 C 0.05049(16) -0.1904(6) 0.3685(3) 0.0405(11) Uani 1 1 d . . . . .
C58 C 0.07348(16) 0.1467(6) 0.3680(3) 0.0395(11) Uani 1 1 d . . . . .
H58 H 0.040073 0.135308 0.362644 0.047 Uiso 1 1 calc R U . . .
C59 C 0.0121(2) -0.2611(8) 0.4577(3) 0.0594(15) Uani 1 1 d . . . . .
H59 H 0.004329 -0.243674 0.502164 0.071 Uiso 1 1 calc R U . . .
C60 C 0.50872(17) -0.3370(6) 0.4197(3) 0.0473(13) Uani 1 1 d . . . . .
H60 H 0.528308 -0.412524 0.447802 0.057 Uiso 1 1 calc R U . . .
C62 C 0.08008(16) -0.1898(6) 0.2707(3) 0.0411(11) Uani 1 1 d . . . . .
C63 C 0.0977(2) -0.2491(8) 0.1596(3) 0.0589(16) Uani 1 1 d . . . . .
H63 H 0.112012 -0.225655 0.122039 0.071 Uiso 1 1 calc R U . . .
C65 C -0.0046(2) -0.3886(7) 0.4179(4) 0.0618(17) Uani 1 1 d . . . . .
H65 H -0.023943 -0.455531 0.435221 0.074 Uiso 1 1 calc R U . . .
C66 C 0.49438(16) -0.3453(6) 0.3426(3) 0.0448(12) Uani 1 1 d . . . . .
H66 H 0.504188 -0.424892 0.318035 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1901(2) 0.4486(7) 0.1960(3) 0.0584(15) Uani 1 1 d . . . . .
H2 H 0.213243 0.498419 0.234538 0.070 Uiso 1 1 calc R U . . .
C5 C 0.15363(19) 0.4044(7) 0.0675(3) 0.0504(13) Uani 1 1 d . . . . .
H5 H 0.151475 0.424149 0.017526 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1273(2) 0.2738(7) 0.1575(4) 0.0610(16) Uani 1 1 d . . . . .
H31 H 0.106246 0.204360 0.169310 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1240(2) 0.3013(7) 0.0837(3) 0.0519(14) Uani 1 1 d . . . . .
H35 H 0.101589 0.248999 0.045402 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1604(2) 0.3461(8) 0.2126(3) 0.0644(17) Uani 1 1 d . . . . .
H47 H 0.162907 0.325292 0.262605 0.077 Uiso 1 1 calc R U . . .
C53 C 0.18662(19) 0.4802(7) 0.1229(3) 0.0527(14) Uani 1 1 d . . . . .
H53 H 0.206675 0.553042 0.111278 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2651(2) -0.0470(7) 0.1251(3) 0.0555(15) Uani 1 1 d . . . . .
H13 H 0.273759 -0.011744 0.083617 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2827(2) -0.1812(7) 0.1565(3) 0.0553(14) Uani 1 1 d . . . . .
H15 H 0.303434 -0.238421 0.136935 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2225(2) -0.0166(7) 0.2142(3) 0.0577(15) Uani 1 1 d . . . . .
H27 H 0.202063 0.040452 0.234475 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2392(2) -0.1501(7) 0.2446(3) 0.0581(15) Uani 1 1 d . . . . .
H29 H 0.229820 -0.186628 0.285171 0.070 Uiso 1 1 calc R U . . .
C49 C 0.2694(2) -0.2299(7) 0.2166(3) 0.0563(15) Uani 1 1 d . . . . .
H49 H 0.281567 -0.320965 0.238829 0.068 Uiso 1 1 calc R U . . .
C57 C 0.23522(19) 0.0348(7) 0.1542(3) 0.0567(15) Uani 1 1 d . . . . .
H57 H 0.223343 0.126809 0.132953 0.068 Uiso 1 1 calc R U . . .
C17 C 0.31352(19) 0.2345(6) 0.5081(3) 0.0468(12) Uani 1 1 d . . . . .
H17 H 0.297380 0.284028 0.463688 0.056 Uiso 1 1 calc R U . . .
C25 C 0.38539(19) 0.1284(6) 0.5882(3) 0.0499(13) Uani 1 1 d . . . . .
H25 H 0.418584 0.104445 0.598473 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2885(2) 0.1950(6) 0.5566(3) 0.0493(13) Uani 1 1 d . . . . .
H41 H 0.255256 0.218081 0.545779 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3616(2) 0.2024(6) 0.5238(3) 0.0492(13) Uani 1 1 d . . . . .
H43 H 0.378837 0.230840 0.490530 0.059 Uiso 1 1 calc R U . . .
C61 C 0.3120(2) 0.1212(7) 0.6214(3) 0.0536(14) Uani 1 1 d . . . . .
H61 H 0.294690 0.092775 0.654607 0.064 Uiso 1 1 calc R U . . .
C64 C 0.3606(2) 0.0897(7) 0.6372(3) 0.0530(14) Uani 1 1 d . . . . .
H64 H 0.376886 0.041373 0.681834 0.064 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
N1 C8 1.333(5) . ?
N1 C10 1.348(6) . ?
N2 C22 1.419(6) . ?
N2 C56 1.393(6) . ?
N2 C62 1.409(6) . ?
N3 C16 1.389(6) . ?
N3 C34 1.412(6) . ?
N3 C36 1.425(6) . ?
N4 C18 1.363(6) . ?
N4 C32 1.326(5) . ?
C1 C9 1.389(6) . ?
C1 C32 1.492(7) . ?
C1 C38 1.397(7) . ?
C3 H3 0.9500 . ?
C3 C19 1.386(7) . ?
C3 C60 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C12 1.380(7) . ?
C4 C22 1.384(6) . ?
C6 C8 1.479(7) . ?
C6 C12 1.409(6) . ?
C6 C14 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C54 1.394(8) . ?
C7 C65 1.374(9) . ?
C8 C42 1.419(7) . ?
C9 H9 0.9500 . ?
C9 C39 1.374(7) . ?
C10 C18 1.448(6) . ?
C10 C20 1.429(6) . ?
C11 H11 0.9500 . ?
C11 C56 1.398(7) . ?
C11 C59 1.391(8) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C58 1.383(7) . ?
C16 C19 1.407(7) . ?
C16 C40 1.407(7) . ?
C18 C50 1.408(7) . ?
C19 H19 0.9500 . ?
C20 C24 1.421(7) . ?
C20 C52 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C62 1.381(7) . ?
C21 C63 1.396(8) . ?
C22 C58 1.397(7) . ?
C23 H23 0.9500 . ?
C23 C37 1.392(8) . ?
C23 C45 1.379(8) . ?
C24 H24 0.9500 . ?
C24 C33 1.353(7) . ?
C26 H26 0.9500 . ?
C26 C36 1.390(6) . ?
C26 C38 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C30 1.365(7) . ?
C28 C32 1.404(7) . ?
C30 H30 0.9500 . ?
C30 C50 1.406(6) . ?
C33 H33 0.9500 . ?
C33 C50 1.436(7) . ?
C34 C44 1.385(7) . ?
C34 C48 1.384(7) . ?
C36 C39 1.389(7) . ?
C37 H37 0.9500 . ?
C37 C44 1.396(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C44 1.460(7) . ?
C40 C66 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C52 1.364(7) . ?
C45 H45 0.9500 . ?
C45 C48 1.400(7) . ?
C46 C51 1.399(8) . ?
C46 C54 1.435(8) . ?
C46 C62 1.403(7) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C51 C55 1.371(9) . ?
C52 H52 0.9500 . ?
C54 C56 1.409(7) . ?
C55 H55 0.9500 . ?
C55 C63 1.395(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C65 1.393(9) . ?
C60 H60 0.9500 . ?
C60 C66 1.402(8) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C2 H2 0.9500 . ?
C2 C47 1.369(9) . ?
C2 C53 1.393(8) . ?
C5 H5 0.9500 . ?
C5 C35 1.367(8) . ?
C5 C53 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C35 1.401(8) . ?
C31 C47 1.365(9) . ?
C35 H35 0.9500 . ?
C47 H47 0.9500 . ?
C53 H53 0.9500 . ?
C13 H13 0.9500 . ?
C13 C15 1.389(9) . ?
C13 C57 1.378(8) . ?
C15 H15 0.9500 . ?
C15 C49 1.383(8) . ?
C27 H27 0.9500 . ?
C27 C29 1.372(8) . ?
C27 C57 1.380(8) . ?
C29 H29 0.9500 . ?
C29 C49 1.361(8) . ?
C49 H49 0.9500 . ?
C57 H57 0.9500 . ?
C17 H17 0.9500 . ?
C17 C41 1.377(8) . ?
C17 C43 1.370(7) . ?
C25 H25 0.9500 . ?
C25 C43 1.389(7) . ?
C25 C64 1.379(8) . ?
C41 H41 0.9500 . ?
C41 C61 1.392(8) . ?
C43 H43 0.9500 . ?
C61 H61 0.9500 . ?
C61 C64 1.382(8) . ?
C64 H64 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C10 119.0(4) . . ?
C56 N2 C22 127.4(4) . . ?
C56 N2 C62 107.9(4) . . ?
C62 N2 C22 124.7(4) . . ?
C16 N3 C34 107.6(4) . . ?
C16 N3 C36 126.4(4) . . ?
C34 N3 C36 126.0(4) . . ?
C32 N4 C18 118.8(4) . . ?
C9 C1 C32 120.5(4) . . ?
C9 C1 C38 118.5(5) . . ?
C38 C1 C32 121.0(4) . . ?
C19 C3 H3 118.8 . . ?
C60 C3 H3 118.8 . . ?
C60 C3 C19 122.4(5) . . ?
C12 C4 H4 119.7 . . ?
C12 C4 C22 120.5(4) . . ?
C22 C4 H4 119.7 . . ?
C12 C6 C8 120.4(4) . . ?
C14 C6 C8 121.8(4) . . ?
C14 C6 C12 117.8(4) . . ?
C54 C7 H7 120.3 . . ?
C65 C7 H7 120.3 . . ?
C65 C7 C54 119.3(6) . . ?
N1 C8 C6 115.6(4) . . ?
N1 C8 C42 122.3(4) . . ?
C42 C8 C6 122.1(4) . . ?
C1 C9 H9 119.5 . . ?
C39 C9 C1 121.0(5) . . ?
C39 C9 H9 119.5 . . ?
N1 C10 C18 119.3(4) . . ?
N1 C10 C20 122.2(4) . . ?
C20 C10 C18 118.5(4) . . ?
C56 C11 H11 121.7 . . ?
C59 C11 H11 121.7 . . ?
C59 C11 C56 116.7(6) . . ?
C4 C12 C6 120.9(4) . . ?
C4 C12 H12 119.6 . . ?
C6 C12 H12 119.6 . . ?
C6 C14 H14 119.3 . . ?
C58 C14 C6 121.3(4) . . ?
C58 C14 H14 119.3 . . ?
N3 C16 C19 128.1(5) . . ?
N3 C16 C40 110.2(4) . . ?
C19 C16 C40 121.7(5) . . ?
N4 C18 C10 118.2(4) . . ?
N4 C18 C50 122.0(4) . . ?
C50 C18 C10 119.7(4) . . ?
C3 C19 C16 116.5(5) . . ?
C3 C19 H19 121.7 . . ?
C16 C19 H19 121.7 . . ?
C24 C20 C10 119.5(4) . . ?
C52 C20 C10 117.3(4) . . ?
C52 C20 C24 123.2(4) . . ?
C62 C21 H21 121.1 . . ?
C62 C21 C63 117.7(6) . . ?
C63 C21 H21 121.1 . . ?
C4 C22 N2 120.3(4) . . ?
C4 C22 C58 119.6(4) . . ?
C58 C22 N2 120.1(4) . . ?
C37 C23 H23 119.3 . . ?
C45 C23 H23 119.3 . . ?
C45 C23 C37 121.3(5) . . ?
C20 C24 H24 119.0 . . ?
C33 C24 C20 122.0(5) . . ?
C33 C24 H24 119.0 . . ?
C36 C26 H26 120.1 . . ?
C38 C26 H26 120.1 . . ?
C38 C26 C36 119.9(4) . . ?
C30 C28 H28 120.2 . . ?
C30 C28 C32 119.5(4) . . ?
C32 C28 H28 120.2 . . ?
C28 C30 H30 120.2 . . ?
C28 C30 C50 119.5(5) . . ?
C50 C30 H30 120.2 . . ?
N4 C32 C1 116.4(4) . . ?
N4 C32 C28 122.3(4) . . ?
C28 C32 C1 121.4(4) . . ?
C24 C33 H33 119.9 . . ?
C24 C33 C50 120.2(5) . . ?
C50 C33 H33 119.9 . . ?
C44 C34 N3 108.8(4) . . ?
C48 C34 N3 127.6(5) . . ?
C48 C34 C44 123.5(5) . . ?
C26 C36 N3 120.8(4) . . ?
C39 C36 N3 119.5(4) . . ?
C39 C36 C26 119.7(5) . . ?
C23 C37 H37 121.2 . . ?
C23 C37 C44 117.7(5) . . ?
C44 C37 H37 121.2 . . ?
C1 C38 H38 119.6 . . ?
C26 C38 C1 120.8(4) . . ?
C26 C38 H38 119.6 . . ?
C9 C39 C36 120.1(4) . . ?
C9 C39 H39 120.0 . . ?
C36 C39 H39 120.0 . . ?
C16 C40 C44 105.4(4) . . ?
C66 C40 C16 120.4(5) . . ?
C66 C40 C44 134.2(5) . . ?
C8 C42 H42 120.6 . . ?
C52 C42 C8 118.8(4) . . ?
C52 C42 H42 120.6 . . ?
C34 C44 C37 119.8(5) . . ?
C34 C44 C40 108.0(4) . . ?
C37 C44 C40 132.2(5) . . ?
C23 C45 H45 119.0 . . ?
C23 C45 C48 122.0(5) . . ?
C48 C45 H45 119.0 . . ?
C51 C46 C54 134.1(5) . . ?
C51 C46 C62 118.8(5) . . ?
C62 C46 C54 107.0(5) . . ?
C34 C48 C45 115.7(5) . . ?
C34 C48 H48 122.1 . . ?
C45 C48 H48 122.1 . . ?
C18 C50 C33 120.0(4) . . ?
C30 C50 C18 117.6(4) . . ?
C30 C50 C33 122.4(5) . . ?
C46 C51 H51 120.4 . . ?
C55 C51 C46 119.3(6) . . ?
C55 C51 H51 120.4 . . ?
C20 C52 H52 119.8 . . ?
C42 C52 C20 120.3(5) . . ?
C42 C52 H52 119.8 . . ?
C7 C54 C46 133.6(5) . . ?
C7 C54 C56 119.1(5) . . ?
C56 C54 C46 107.3(4) . . ?
C51 C55 H55 119.3 . . ?
C51 C55 C63 121.4(6) . . ?
C63 C55 H55 119.3 . . ?
N2 C56 C11 128.9(5) . . ?
N2 C56 C54 108.9(4) . . ?
C11 C56 C54 122.1(5) . . ?
C14 C58 C22 119.8(4) . . ?
C14 C58 H58 120.1 . . ?
C22 C58 H58 120.1 . . ?
C11 C59 H59 119.1 . . ?
C11 C59 C65 121.8(6) . . ?
C65 C59 H59 119.1 . . ?
C3 C60 H60 119.5 . . ?
C3 C60 C66 121.0(5) . . ?
C66 C60 H60 119.5 . . ?
C21 C62 N2 128.8(5) . . ?
C21 C62 C46 122.3(5) . . ?
C46 C62 N2 108.9(4) . . ?
C21 C63 H63 119.8 . . ?
C55 C63 C21 120.5(6) . . ?
C55 C63 H63 119.8 . . ?
C7 C65 C59 120.9(6) . . ?
C7 C65 H65 119.5 . . ?
C59 C65 H65 119.5 . . ?
C40 C66 C60 118.0(5) . . ?
C40 C66 H66 121.0 . . ?
C60 C66 H66 121.0 . . ?
C47 C2 H2 119.8 . . ?
C47 C2 C53 120.3(6) . . ?
C53 C2 H2 119.8 . . ?
C35 C5 H5 119.6 . . ?
C35 C5 C53 120.8(5) . . ?
C53 C5 H5 119.6 . . ?
C35 C31 H31 119.8 . . ?
C47 C31 H31 119.8 . . ?
C47 C31 C35 120.4(6) . . ?
C5 C35 C31 119.2(5) . . ?
C5 C35 H35 120.4 . . ?
C31 C35 H35 120.4 . . ?
C2 C47 H47 120.0 . . ?
C31 C47 C2 120.1(5) . . ?
C31 C47 H47 120.0 . . ?
C2 C53 H53 120.4 . . ?
C5 C53 C2 119.2(6) . . ?
C5 C53 H53 120.4 . . ?
C15 C13 H13 120.1 . . ?
C57 C13 H13 120.1 . . ?
C57 C13 C15 119.9(5) . . ?
C13 C15 H15 120.6 . . ?
C49 C15 C13 118.8(6) . . ?
C49 C15 H15 120.6 . . ?
C29 C27 H27 120.0 . . ?
C29 C27 C57 120.0(6) . . ?
C57 C27 H27 120.0 . . ?
C27 C29 H29 120.1 . . ?
C49 C29 C27 119.8(6) . . ?
C49 C29 H29 120.1 . . ?
C15 C49 H49 119.3 . . ?
C29 C49 C15 121.3(6) . . ?
C29 C49 H49 119.3 . . ?
C13 C57 C27 120.2(6) . . ?
C13 C57 H57 119.9 . . ?
C27 C57 H57 119.9 . . ?
C41 C17 H17 120.0 . . ?
C43 C17 H17 120.0 . . ?
C43 C17 C41 120.1(5) . . ?
C43 C25 H25 120.2 . . ?
C64 C25 H25 120.2 . . ?
C64 C25 C43 119.7(5) . . ?
C17 C41 H41 119.9 . . ?
C17 C41 C61 120.1(5) . . ?
C61 C41 H41 119.9 . . ?
C17 C43 C25 120.3(5) . . ?
C17 C43 H43 119.8 . . ?
C25 C43 H43 119.8 . . ?
C41 C61 H61 120.2 . . ?
C64 C61 C41 119.5(5) . . ?
C64 C61 H61 120.2 . . ?
C25 C64 C61 120.2(5) . . ?
C25 C64 H64 119.9 . . ?
C61 C64 H64 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C8 C42 C52 0.4(7) . . . . ?
N1 C10 C18 N4 -2.3(6) . . . . ?
N1 C10 C18 C50 179.7(4) . . . . ?
N1 C10 C20 C24 178.9(4) . . . . ?
N1 C10 C20 C52 0.3(6) . . . . ?
N2 C22 C58 C14 180.0(4) . . . . ?
N3 C16 C19 C3 177.4(5) . . . . ?
N3 C16 C40 C44 0.4(5) . . . . ?
N3 C16 C40 C66 -178.7(4) . . . . ?
N3 C34 C44 C37 179.8(4) . . . . ?
N3 C34 C44 C40 0.7(5) . . . . ?
N3 C34 C48 C45 178.6(5) . . . . ?
N3 C36 C39 C9 -178.4(4) . . . . ?
N4 C18 C50 C30 4.2(7) . . . . ?
N4 C18 C50 C33 -176.5(4) . . . . ?
C1 C9 C39 C36 -0.4(8) . . . . ?
C3 C60 C66 C40 -0.5(7) . . . . ?
C4 C22 C58 C14 0.6(7) . . . . ?
C6 C8 C42 C52 -179.1(4) . . . . ?
C6 C14 C58 C22 -0.2(7) . . . . ?
C7 C54 C56 N2 -179.0(4) . . . . ?
C7 C54 C56 C11 2.9(7) . . . . ?
C8 N1 C10 C18 179.8(4) . . . . ?
C8 N1 C10 C20 0.2(6) . . . . ?
C8 C6 C12 C4 -178.4(4) . . . . ?
C8 C6 C14 C58 178.2(4) . . . . ?
C8 C42 C52 C20 0.1(7) . . . . ?
C9 C1 C32 N4 -157.0(4) . . . . ?
C9 C1 C32 C28 21.9(7) . . . . ?
C9 C1 C38 C26 0.6(7) . . . . ?
C10 N1 C8 C6 179.0(4) . . . . ?
C10 N1 C8 C42 -0.6(6) . . . . ?
C10 C18 C50 C30 -177.9(4) . . . . ?
C10 C18 C50 C33 1.4(7) . . . . ?
C10 C20 C24 C33 1.5(7) . . . . ?
C10 C20 C52 C42 -0.4(7) . . . . ?
C11 C59 C65 C7 1.0(9) . . . . ?
C12 C4 C22 N2 179.9(4) . . . . ?
C12 C4 C22 C58 -0.8(7) . . . . ?
C12 C6 C8 N1 16.5(6) . . . . ?
C12 C6 C8 C42 -163.9(4) . . . . ?
C12 C6 C14 C58 -0.1(7) . . . . ?
C14 C6 C8 N1 -161.7(4) . . . . ?
C14 C6 C8 C42 17.9(7) . . . . ?
C14 C6 C12 C4 -0.1(6) . . . . ?
C16 N3 C34 C44 -0.5(5) . . . . ?
C16 N3 C34 C48 -178.1(5) . . . . ?
C16 N3 C36 C26 -112.5(5) . . . . ?
C16 N3 C36 C39 66.9(6) . . . . ?
C16 C40 C44 C34 -0.7(5) . . . . ?
C16 C40 C44 C37 -179.7(5) . . . . ?
C16 C40 C66 C60 1.1(7) . . . . ?
C18 N4 C32 C1 174.8(4) . . . . ?
C18 N4 C32 C28 -4.1(6) . . . . ?
C18 C10 C20 C24 -0.7(6) . . . . ?
C18 C10 C20 C52 -179.3(4) . . . . ?
C19 C3 C60 C66 -0.3(8) . . . . ?
C19 C16 C40 C44 178.3(4) . . . . ?
C19 C16 C40 C66 -0.8(7) . . . . ?
C20 C10 C18 N4 177.3(4) . . . . ?
C20 C10 C18 C50 -0.6(6) . . . . ?
C20 C24 C33 C50 -0.7(7) . . . . ?
C22 N2 C56 C11 -1.7(8) . . . . ?
C22 N2 C56 C54 -179.5(4) . . . . ?
C22 N2 C62 C21 -3.6(8) . . . . ?
C22 N2 C62 C46 178.9(4) . . . . ?
C22 C4 C12 C6 0.5(7) . . . . ?
C23 C37 C44 C34 2.0(7) . . . . ?
C23 C37 C44 C40 -179.2(5) . . . . ?
C23 C45 C48 C34 0.1(7) . . . . ?
C24 C20 C52 C42 -179.0(4) . . . . ?
C24 C33 C50 C18 -0.7(7) . . . . ?
C24 C33 C50 C30 178.5(5) . . . . ?
C26 C36 C39 C9 1.0(7) . . . . ?
C28 C30 C50 C18 -4.5(7) . . . . ?
C28 C30 C50 C33 176.3(5) . . . . ?
C30 C28 C32 N4 3.7(7) . . . . ?
C30 C28 C32 C1 -175.1(4) . . . . ?
C32 N4 C18 C10 -177.9(4) . . . . ?
C32 N4 C18 C50 0.0(6) . . . . ?
C32 C1 C9 C39 176.9(5) . . . . ?
C32 C1 C38 C26 -176.7(4) . . . . ?
C32 C28 C30 C50 0.8(7) . . . . ?
C34 N3 C16 C19 -177.7(5) . . . . ?
C34 N3 C16 C40 0.0(5) . . . . ?
C34 N3 C36 C26 67.5(6) . . . . ?
C34 N3 C36 C39 -113.1(5) . . . . ?
C36 N3 C16 C19 2.2(8) . . . . ?
C36 N3 C16 C40 179.9(4) . . . . ?
C36 N3 C34 C44 179.6(4) . . . . ?
C36 N3 C34 C48 2.0(8) . . . . ?
C36 C26 C38 C1 0.0(7) . . . . ?
C37 C23 C45 C48 -0.4(8) . . . . ?
C38 C1 C9 C39 -0.4(7) . . . . ?
C38 C1 C32 N4 20.3(6) . . . . ?
C38 C1 C32 C28 -160.8(4) . . . . ?
C38 C26 C36 N3 178.6(4) . . . . ?
C38 C26 C36 C39 -0.8(7) . . . . ?
C40 C16 C19 C3 -0.1(7) . . . . ?
C44 C34 C48 C45 1.3(7) . . . . ?
C44 C40 C66 C60 -177.7(5) . . . . ?
C45 C23 C37 C44 -0.6(8) . . . . ?
C46 C51 C55 C63 1.0(9) . . . . ?
C46 C54 C56 N2 1.1(5) . . . . ?
C46 C54 C56 C11 -177.0(5) . . . . ?
C48 C34 C44 C37 -2.4(7) . . . . ?
C48 C34 C44 C40 178.5(4) . . . . ?
C51 C46 C54 C7 0.1(10) . . . . ?
C51 C46 C54 C56 -180.0(5) . . . . ?
C51 C46 C62 N2 179.7(4) . . . . ?
C51 C46 C62 C21 2.1(7) . . . . ?
C51 C55 C63 C21 0.2(9) . . . . ?
C52 C20 C24 C33 180.0(5) . . . . ?
C54 C7 C65 C59 0.5(8) . . . . ?
C54 C46 C51 C55 176.8(5) . . . . ?
C54 C46 C62 N2 0.6(5) . . . . ?
C54 C46 C62 C21 -177.0(5) . . . . ?
C56 N2 C22 C4 125.9(5) . . . . ?
C56 N2 C22 C58 -53.5(7) . . . . ?
C56 N2 C62 C21 177.5(5) . . . . ?
C56 N2 C62 C46 0.1(5) . . . . ?
C56 C11 C59 C65 -0.4(8) . . . . ?
C59 C11 C56 N2 -179.2(5) . . . . ?
C59 C11 C56 C54 -1.5(8) . . . . ?
C60 C3 C19 C16 0.6(7) . . . . ?
C62 N2 C22 C4 -52.8(6) . . . . ?
C62 N2 C22 C58 127.9(5) . . . . ?
C62 N2 C56 C11 177.2(5) . . . . ?
C62 N2 C56 C54 -0.7(5) . . . . ?
C62 C21 C63 C55 -0.2(8) . . . . ?
C62 C46 C51 C55 -2.1(7) . . . . ?
C62 C46 C54 C7 179.1(5) . . . . ?
C62 C46 C54 C56 -1.0(5) . . . . ?
C63 C21 C62 N2 -178.1(5) . . . . ?
C63 C21 C62 C46 -1.0(8) . . . . ?
C65 C7 C54 C46 177.6(5) . . . . ?
C65 C7 C54 C56 -2.4(7) . . . . ?
C66 C40 C44 C34 178.2(5) . . . . ?
C66 C40 C44 C37 -0.8(9) . . . . ?
C35 C5 C53 C2 1.2(9) . . . . ?
C35 C31 C47 C2 1.4(10) . . . . ?
C47 C2 C53 C5 -1.5(9) . . . . ?
C47 C31 C35 C5 -1.8(9) . . . . ?
C53 C2 C47 C31 0.2(10) . . . . ?
C53 C5 C35 C31 0.5(9) . . . . ?
C13 C15 C49 C29 0.8(9) . . . . ?
C15 C13 C57 C27 -0.3(9) . . . . ?
C27 C29 C49 C15 -1.7(9) . . . . ?
C29 C27 C57 C13 -0.6(9) . . . . ?
C57 C13 C15 C49 0.2(8) . . . . ?
C57 C27 C29 C49 1.6(9) . . . . ?
C17 C41 C61 C64 0.8(9) . . . . ?
C41 C17 C43 C25 0.8(8) . . . . ?
C41 C61 C64 C25 -1.4(9) . . . . ?
C43 C17 C41 C61 -0.5(8) . . . . ?
C43 C25 C64 C61 1.6(9) . . . . ?
C64 C25 C43 C17 -1.3(9) . . . . ?

_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 2.053
_oxdiff_exptl_absorpt_empirical_full_min 0.633
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66403
2 0.33597

####################################################################### 
# 
# 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_yxw-kz-m_0831-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2429116'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Wang' 'Northwest Normal University'
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N4, C8 H10'
_chemical_formula_sum            'C56 H40 N4'
_chemical_formula_weight         768.92
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.4109(4)
_cell_length_b                   8.6328(2)
_cell_length_c                   16.4219(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.528(3)
_cell_angle_gamma                90
_cell_volume                     2032.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17572
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.9200
_cell_measurement_theta_min      2.8780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28343
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.254
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00-101.00   0.50    0.30    -- -102.00 144.00 -47.53   50
  2  ω   -112.00 -33.00   0.50    0.30    -- -102.00 125.00 -60.00  158
  3  ω    -87.00 -62.00   0.50    0.30    -- -102.00 137.00  -6.00   50
  4  ω   -109.00 -79.00   0.50    0.30    -- -102.00 115.00  75.29   60
  5  ω    -98.00 -73.00   0.50    0.30    -- -102.00 132.00 177.00   50
  6  ω   -107.00 -33.00   0.50    0.30    -- -102.00 108.00-149.60  148
  7  ω    -25.00  28.00   0.50    0.24    --  -46.68  19.00-180.00  106
  8  ω    -73.00 -29.00   0.50    0.30    -- -102.00  77.00-150.00   88
  9  ω    -84.00 -58.00   0.50    0.24    --  -46.68 137.00  -6.00   52
 10  ω    -64.00 -39.00   0.50    0.24    --  -46.68 132.00 177.00   50
 11  ω   -117.00 -32.00   0.50    0.24    --  -46.68 -57.00  60.00  170
 12  ω   -120.00 -76.00   0.50    0.24    --  -46.68 -37.00   0.00   88
 13  ω    -71.00 -39.00   0.50    0.24    --  -46.68 -37.00   0.00   64
 14  ω   -175.00 -89.00   0.50    0.30    -- -102.00 -15.00 150.00  172
 15  ω   -175.00-117.00   0.50    0.30    -- -102.00 -61.00 120.00  116
 16  ω   -112.00 -86.00   0.50    0.30    -- -102.00 -61.00 120.00   52
 17  ω   -124.00 -95.00   0.50    0.30    -- -102.00 -77.00  30.00   58
 18  ω   -124.00 -79.00   0.50    0.30    -- -102.00-132.00 107.00   90
 19  ω   -117.00 -71.00   0.50    0.24    --  -46.68-137.00 -69.00   92
 20  ω   -145.00-120.00   0.50    0.30    -- -102.00-137.00 -69.00   50
 21  ω   -117.00 -92.00   0.50    0.24    --  -46.68-132.00 107.00   50
 22  ω     44.00  73.00   0.50    0.30    --  104.75 -61.00 -60.00   58
 23  ω     45.00  71.00   0.50    0.30    --  104.75 -77.00 -60.00   52
 24  ω     77.00 103.00   0.50    0.30    --  104.75 -77.00 -60.00   52
 25  ω     42.00  69.00   0.50    0.30    --  104.75 -61.00-120.00   54
 26  ω     93.00 118.00   0.50    0.24    --   46.68 137.00  -6.00   50
 27  ω     75.00 113.00   0.50    0.30    --  104.75 132.00 177.00   76
 28  ω     39.00 106.00   0.50    0.30    --  104.75 -77.00 120.00  134
 29  ω     32.00  57.00   0.50    0.30    --  104.75 -61.00  90.00   50
 30  ω     55.00  88.00   0.50    0.24    --   46.68-137.00 -69.00   66
 31  ω     59.00 110.00   0.50    0.30    --  104.75-125.00-150.00  102
 32  ω     78.00 119.00   0.50    0.30    --  104.75-137.00 -69.00   82
 33  ω     87.00 112.00   0.50    0.30    --  104.75-125.00   0.00   50
 34  ω     38.00  85.00   0.50    0.30    --  104.75-125.00  60.00   94
 35  ω     45.00 115.00   0.50    0.30    --  104.75-132.00 107.00  140
 36  ω     38.00 106.00   0.50    0.30    --  104.75 -94.00  90.00  136
 37  ω     32.00  95.00   0.50    0.24    --   46.68-132.00 107.00  126
 38  ω     48.00  74.00   0.50    0.30    --  104.75 -94.00 -60.00   52
 39  ω     51.00 105.00   0.50    0.30    --  104.75 -94.00-120.00  108
 40  ω     95.00 174.00   0.50    0.30    --  104.75  15.00 -30.00  158
 41  ω     98.00 172.00   0.50    0.30    --  104.75  30.00  60.00  148
 42  ω     94.00 156.00   0.50    0.30    --  104.75  45.00  90.00  124
 43  ω     49.00 116.00   0.50    0.24    --   46.68  77.00   0.00  134
 44  ω     92.00 174.00   0.50    0.30    --  104.75  30.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921468000
_diffrn_orient_matrix_UB_12      -0.0124710000
_diffrn_orient_matrix_UB_13      0.0795652000
_diffrn_orient_matrix_UB_21      0.0545116000
_diffrn_orient_matrix_UB_22      -0.0098617000
_diffrn_orient_matrix_UB_23      -0.0619176000
_diffrn_orient_matrix_UB_31      0.0093930000
_diffrn_orient_matrix_UB_32      0.1777288000
_diffrn_orient_matrix_UB_33      0.0020954000
_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_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.626
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                6091
_reflns_number_total             6788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.014
_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)+(0.0510P)²+0.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C3 \\sim C13 \\sim C53 \\sim C25 \\sim C51 \\sim C55 \\sim C27 \\sim
C51A \\sim C3A \\sim C13A \\sim C53A \\sim C25A \\sim C49A \\sim C55A \\sim
C27A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
3. Same fragment restrains
{C3A, C13A, C25A, C27A, C49A, C51A, C53A, C55A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C3, C13, C25, C27, C49, C51, C53, C55}
4. Others
 Sof(C3A)=Sof(H3A)=Sof(C13A)=Sof(H13A)=Sof(C25A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C49A)=Sof(C51A)=Sof(H51A)=Sof(C53A)=Sof(H53A)=Sof(C55A)=
 Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C13)=Sof(H13)=Sof(C25)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C49)=Sof(C51)=Sof(H51)=Sof(C53)=Sof(H53)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C11(H11), C14(H14), C19(H19), C21(H21), C23(H23),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
 C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C54(H54), C3(H3),
 C13(H13), C51(H51), C53(H53), C3A(H3A), C13A(H13A), C51A(H51A), C53A(H53A)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C27A(H27D,H27E,H27F), C55A(H55D,
 H55E,H55F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.68184(12) -0.0145(2) 0.58266(11) 0.0351(4) Uani 1 1 d . . . . .
N2 N 0.58286(12) -0.0096(2) 0.40468(11) 0.0359(4) Uani 1 1 d . . . . .
N3 N 0.90045(13) 0.5535(2) 0.82152(12) 0.0429(4) Uani 1 1 d . . . . .
N4 N 0.52826(12) 0.5753(2) 0.15149(11) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.72415(14) -0.0136(2) 0.66933(13) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.40490(17) 0.8901(3) 0.01353(14) 0.0456(5) Uani 1 1 d . . . . .
H2 H 0.421724 0.983563 -0.007420 0.055 Uiso 1 1 calc R U . . .
C4 C 0.53528(15) -0.2767(2) 0.40898(13) 0.0359(4) Uani 1 1 d . . . . .
C5 C 0.97042(16) 0.6298(3) 0.80244(16) 0.0486(5) Uani 1 1 d . . . . .
C6 C 0.52854(15) -0.0028(2) 0.32035(13) 0.0356(4) Uani 1 1 d . . . . .
C7 C 0.81216(16) 0.1517(3) 0.79970(15) 0.0455(5) Uani 1 1 d . . . . .
H7 H 0.810972 0.068072 0.836905 0.055 Uiso 1 1 calc R U . . .
C8 C 0.58513(14) -0.1422(2) 0.44914(13) 0.0332(4) Uani 1 1 d . . . . .
C9 C 0.85540(17) 0.2884(3) 0.83637(15) 0.0476(6) Uani 1 1 d . . . . .
H9 H 0.884056 0.297840 0.898164 0.057 Uiso 1 1 calc R U . . .
C10 C 0.44730(15) 0.6527(2) 0.09808(13) 0.0374(4) Uani 1 1 d . . . . .
C11 C 1.0657(2) 0.8594(4) 0.8466(2) 0.0709(8) Uani 1 1 d . . . . .
H11 H 1.083543 0.951479 0.880370 0.085 Uiso 1 1 calc R U . . .
C12 C 0.63925(14) -0.2839(2) 0.58964(13) 0.0357(4) Uani 1 1 d . . . . .
C14 C 0.68366(15) -0.2782(3) 0.68104(14) 0.0392(5) Uani 1 1 d . . . . .
H14 H 0.685026 -0.367664 0.715179 0.047 Uiso 1 1 calc R U . . .
C15 C 0.93974(15) 0.7701(3) 0.90712(15) 0.0454(5) Uani 1 1 d . . . . .
C16 C 0.63830(14) -0.1457(2) 0.54298(13) 0.0346(4) Uani 1 1 d . . . . .
C17 C 0.99563(16) 0.7640(3) 0.85390(17) 0.0517(6) Uani 1 1 d . . . . .
C18 C 0.85701(15) 0.4115(3) 0.78323(14) 0.0397(5) Uani 1 1 d . . . . .
C19 C 0.63727(19) 0.9173(3) 0.10707(15) 0.0506(6) Uani 1 1 d . . . . .
H19 H 0.616508 1.011317 0.075960 0.061 Uiso 1 1 calc R U . . .
C20 C 0.47341(16) 0.7922(2) 0.06947(12) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.7307(2) 0.8901(4) 0.15091(17) 0.0585(7) Uani 1 1 d . . . . .
H21 H 0.774945 0.966433 0.150498 0.070 Uiso 1 1 calc R U . . .
C22 C 0.77032(14) 0.1336(3) 0.70953(13) 0.0365(4) Uani 1 1 d . . . . .
C23 C 1.0835(2) 0.6822(5) 0.7407(3) 0.0831(10) Uani 1 1 d . . . . .
H23 H 1.115262 0.655598 0.702845 0.100 Uiso 1 1 calc R U . . .
C24 C 0.53048(15) 0.4301(2) 0.19272(13) 0.0377(5) Uani 1 1 d . . . . .
C26 C 0.47654(15) -0.2643(2) 0.32018(13) 0.0380(5) Uani 1 1 d . . . . .
H26 H 0.440265 -0.350650 0.290810 0.046 Uiso 1 1 calc R U . . .
C28 C 0.72487(16) -0.1445(3) 0.72095(14) 0.0403(5) Uani 1 1 d . . . . .
H28 H 0.753763 -0.139541 0.782901 0.048 Uiso 1 1 calc R U . . .
C29 C 0.28790(17) 0.7116(3) 0.02139(15) 0.0471(5) Uani 1 1 d . . . . .
H29 H 0.223699 0.686679 0.005052 0.057 Uiso 1 1 calc R U . . .
C30 C 0.81500(16) 0.3974(3) 0.69293(14) 0.0413(5) Uani 1 1 d . . . . .
H30 H 0.815456 0.482044 0.656139 0.050 Uiso 1 1 calc R U . . .
C31 C 0.81543(17) 0.6112(3) 0.92302(14) 0.0471(5) Uani 1 1 d . . . . .
H31 H 0.775749 0.523117 0.907319 0.057 Uiso 1 1 calc R U . . .
C32 C 0.52953(15) 0.1458(2) 0.27506(13) 0.0371(4) Uani 1 1 d . . . . .
C33 C 0.31304(18) 0.8483(3) -0.01040(15) 0.0502(6) Uani 1 1 d . . . . .
H33 H 0.265862 0.912767 -0.049024 0.060 Uiso 1 1 calc R U . . .
C34 C 0.58430(16) 0.2690(3) 0.32099(13) 0.0411(5) Uani 1 1 d . . . . .
H34 H 0.622090 0.256070 0.381036 0.049 Uiso 1 1 calc R U . . .
C35 C 0.93207(18) 0.8739(3) 0.96905(16) 0.0538(6) Uani 1 1 d . . . . .
H35 H 0.970907 0.962950 0.984762 0.065 Uiso 1 1 calc R U . . .
C36 C 0.54400(15) -0.4171(3) 0.45788(14) 0.0381(4) Uani 1 1 d . . . . .
H36 H 0.513943 -0.508623 0.428986 0.046 Uiso 1 1 calc R U . . .
C37 C 0.70005(17) 0.6387(3) 0.20132(15) 0.0491(5) Uani 1 1 d . . . . .
H37 H 0.721683 0.545559 0.233062 0.059 Uiso 1 1 calc R U . . .
C38 C 0.58465(16) 0.4098(3) 0.28069(13) 0.0404(5) Uani 1 1 d . . . . .
H38 H 0.621980 0.492624 0.313259 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8094(2) 0.7167(3) 0.98410(16) 0.0551(6) Uani 1 1 d . . . . .
H39 H 0.764812 0.700738 1.010740 0.066 Uiso 1 1 calc R U . . .
C40 C 0.47185(15) -0.1283(3) 0.27647(13) 0.0390(5) Uani 1 1 d . . . . .
H40 H 0.430923 -0.118136 0.217191 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8676(2) 0.8461(3) 1.00728(16) 0.0583(7) Uani 1 1 d . . . . .
H41 H 0.862644 0.916099 1.050031 0.070 Uiso 1 1 calc R U . . .
C42 C 0.88144(15) 0.6380(3) 0.88533(14) 0.0424(5) Uani 1 1 d . . . . .
C43 C 0.76127(19) 0.7515(4) 0.19608(17) 0.0596(7) Uani 1 1 d . . . . .
H43 H 0.826392 0.734149 0.224149 0.072 Uiso 1 1 calc R U . . .
C44 C 0.57322(16) 0.8038(3) 0.10908(13) 0.0408(5) Uani 1 1 d . . . . .
C45 C 1.01392(19) 0.5857(4) 0.7457(2) 0.0648(7) Uani 1 1 d . . . . .
H45 H 0.996775 0.493686 0.711860 0.078 Uiso 1 1 calc R U . . .
C46 C 0.47713(16) 0.3073(3) 0.14536(13) 0.0414(5) Uani 1 1 d . . . . .
H46 H 0.441118 0.319323 0.084809 0.050 Uiso 1 1 calc R U . . .
C47 C 1.1080(2) 0.8177(5) 0.7902(3) 0.0881(11) Uani 1 1 d . . . . .
H47 H 1.155255 0.882375 0.784474 0.106 Uiso 1 1 calc R U . . .
C48 C 0.47660(17) 0.1682(2) 0.18642(14) 0.0417(5) Uani 1 1 d . . . . .
H48 H 0.439308 0.085541 0.153608 0.050 Uiso 1 1 calc R U . . .
C50 C 0.59437(15) -0.4206(3) 0.54436(14) 0.0380(4) Uani 1 1 d . . . . .
H50 H 0.600185 -0.514910 0.575702 0.046 Uiso 1 1 calc R U . . .
C52 C 0.35422(16) 0.6121(3) 0.07598(14) 0.0433(5) Uani 1 1 d . . . . .
H52 H 0.336810 0.519746 0.097497 0.052 Uiso 1 1 calc R U . . .
C54 C 0.77236(15) 0.2591(2) 0.65668(13) 0.0389(5) Uani 1 1 d . . . . .
H54 H 0.744078 0.249614 0.594865 0.047 Uiso 1 1 calc R U . . .
C56 C 0.60527(16) 0.6673(3) 0.15814(13) 0.0404(5) Uani 1 1 d . . . . .
C3 C 0.8379(3) 0.4828(9) 0.4557(3) 0.0930(14) Uani 0.835(5) 1 d D U P A -1
H3 H 0.808222 0.400296 0.473661 0.112 Uiso 0.835(5) 1 calc R U P A -1
C13 C 0.8047(3) 0.6333(8) 0.4537(3) 0.0893(13) Uani 0.835(5) 1 d D U P A -1
H13 H 0.753528 0.653806 0.471227 0.107 Uiso 0.835(5) 1 calc R U P A -1
C25 C 0.8467(3) 0.7519(9) 0.4259(3) 0.0958(14) Uani 0.835(5) 1 d D U P A -1
C27 C 1.0407(3) 0.5422(8) 0.3777(3) 0.115(2) Uani 0.835(5) 1 d D U P A -1
H27A H 1.023729 0.568691 0.315698 0.173 Uiso 0.835(5) 1 calc R U P A -1
H27B H 1.058253 0.432609 0.386501 0.173 Uiso 0.835(5) 1 calc R U P A -1
H27C H 1.093543 0.606301 0.413166 0.173 Uiso 0.835(5) 1 calc R U P A -1
C49 C 0.9569(3) 0.5721(8) 0.4053(3) 0.0891(13) Uani 0.835(5) 1 d D U P A -1
C51 C 0.9234(3) 0.7180(8) 0.4037(3) 0.0934(13) Uani 0.835(5) 1 d D U P A -1
H51 H 0.953735 0.800728 0.386680 0.112 Uiso 0.835(5) 1 calc R U P A -1
C53 C 0.9152(3) 0.4508(8) 0.4316(3) 0.0965(14) Uani 0.835(5) 1 d D U P A -1
H53 H 0.937812 0.347954 0.433410 0.116 Uiso 0.835(5) 1 calc R U P A -1
C55 C 0.8078(5) 0.9126(11) 0.4153(5) 0.126(2) Uani 0.835(5) 1 d D U P A -1
H55A H 0.755818 0.921142 0.358884 0.189 Uiso 0.835(5) 1 calc R U P A -1
H55B H 0.856673 0.986840 0.417116 0.189 Uiso 0.835(5) 1 calc R U P A -1
H55C H 0.785632 0.935288 0.462768 0.189 Uiso 0.835(5) 1 calc R U P A -1
C3A C 0.9745(12) 0.702(3) 0.4066(15) 0.094(3) Uani 0.165(5) 1 d D U P A -2
H3A H 1.029683 0.694939 0.393713 0.113 Uiso 0.165(5) 1 calc R U P A -2
C13A C 0.9343(12) 0.847(2) 0.4058(14) 0.095(3) Uani 0.165(5) 1 d D U P A -2
H13A H 0.961668 0.937701 0.393027 0.114 Uiso 0.165(5) 1 calc R U P A -2
C25A C 0.8543(14) 0.855(2) 0.4241(19) 0.095(3) Uani 0.165(5) 1 d D U P A -2
C27A C 0.8080(16) 0.432(3) 0.4620(18) 0.101(5) Uani 0.165(5) 1 d D U P A -2
H27D H 0.831308 0.414767 0.525375 0.152 Uiso 0.165(5) 1 calc R U P A -2
H27E H 0.823190 0.342927 0.433023 0.152 Uiso 0.165(5) 1 calc R U P A -2
H27F H 0.740222 0.446627 0.440216 0.152 Uiso 0.165(5) 1 calc R U P A -2
C49A C 0.8539(12) 0.578(2) 0.4424(15) 0.092(3) Uani 0.165(5) 1 d D U P A -2
C51A C 0.8155(14) 0.720(2) 0.4406(19) 0.093(3) Uani 0.165(5) 1 d D U P A -2
H51A H 0.759000 0.726778 0.451149 0.111 Uiso 0.165(5) 1 calc R U P A -2
C53A C 0.9355(13) 0.566(3) 0.4258(18) 0.093(3) Uani 0.165(5) 1 d D U P A -2
H53A H 0.964453 0.467974 0.427369 0.112 Uiso 0.165(5) 1 calc R U P A -2
C55A C 0.808(2) 1.008(3) 0.424(3) 0.111(6) Uani 0.165(5) 1 d D U P A -2
H55D H 0.855659 1.090397 0.440757 0.166 Uiso 0.165(5) 1 calc R U P A -2
H55E H 0.776546 1.005486 0.465806 0.166 Uiso 0.165(5) 1 calc R U P A -2
H55F H 0.762750 1.029649 0.365189 0.166 Uiso 0.165(5) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.330(3) . ?
N1 C16 1.355(3) . ?
N2 C6 1.331(3) . ?
N2 C8 1.351(3) . ?
N3 C5 1.394(3) . ?
N3 C18 1.427(3) . ?
N3 C42 1.394(3) . ?
N4 C10 1.403(3) . ?
N4 C24 1.419(3) . ?
N4 C56 1.399(3) . ?
C1 C22 1.487(3) . ?
C1 C28 1.410(3) . ?
C2 H2 0.9500 . ?
C2 C20 1.400(3) . ?
C2 C33 1.371(4) . ?
C4 C8 1.415(3) . ?
C4 C26 1.410(3) . ?
C4 C36 1.432(3) . ?
C5 C17 1.402(4) . ?
C5 C45 1.386(4) . ?
C6 C32 1.486(3) . ?
C6 C40 1.412(3) . ?
C7 H7 0.9500 . ?
C7 C9 1.381(3) . ?
C7 C22 1.390(3) . ?
C8 C16 1.456(3) . ?
C9 H9 0.9500 . ?
C9 C18 1.381(3) . ?
C10 C20 1.404(3) . ?
C10 C52 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C17 1.398(4) . ?
C11 C47 1.361(5) . ?
C12 C14 1.404(3) . ?
C12 C16 1.415(3) . ?
C12 C50 1.430(3) . ?
C14 H14 0.9500 . ?
C14 C28 1.364(3) . ?
C15 C17 1.435(4) . ?
C15 C35 1.393(4) . ?
C15 C42 1.413(3) . ?
C18 C30 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C21 1.373(4) . ?
C19 C44 1.400(3) . ?
C20 C44 1.437(3) . ?
C21 H21 0.9500 . ?
C21 C43 1.396(4) . ?
C22 C54 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C45 1.384(4) . ?
C23 C47 1.395(5) . ?
C24 C38 1.389(3) . ?
C24 C46 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C40 1.364(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C33 1.401(4) . ?
C29 C52 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C54 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C39 1.383(4) . ?
C31 C42 1.391(3) . ?
C32 C34 1.394(3) . ?
C32 C48 1.396(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C38 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C41 1.377(4) . ?
C36 H36 0.9500 . ?
C36 C50 1.346(3) . ?
C37 H37 0.9500 . ?
C37 C43 1.380(4) . ?
C37 C56 1.392(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C41 1.396(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C44 C56 1.410(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C3 H3 0.9500 . ?
C3 C13 1.393(8) . ?
C3 C53 1.413(7) . ?
C13 H13 0.9500 . ?
C13 C25 1.375(8) . ?
C25 C51 1.390(7) . ?
C25 C55 1.496(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C49 1.540(6) . ?
C49 C51 1.359(8) . ?
C49 C53 1.379(8) . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C3A H3A 0.9500 . ?
C3A C13A 1.394(13) . ?
C3A C53A 1.409(12) . ?
C13A H13A 0.9500 . ?
C13A C25A 1.374(12) . ?
C25A C51A 1.385(13) . ?
C25A C55A 1.498(14) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C49A 1.531(12) . ?
C49A C51A 1.358(13) . ?
C49A C53A 1.386(13) . ?
C51A H51A 0.9500 . ?
C53A H53A 0.9500 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C16 118.76(17) . . ?
C6 N2 C8 118.77(18) . . ?
C5 N3 C18 125.7(2) . . ?
C42 N3 C5 108.35(19) . . ?
C42 N3 C18 125.95(19) . . ?
C10 N4 C24 125.37(18) . . ?
C56 N4 C10 108.23(18) . . ?
C56 N4 C24 126.39(18) . . ?
N1 C1 C22 116.53(18) . . ?
N1 C1 C28 122.08(19) . . ?
C28 C1 C22 121.39(17) . . ?
C20 C2 H2 120.7 . . ?
C33 C2 H2 120.7 . . ?
C33 C2 C20 118.7(2) . . ?
C8 C4 C36 120.65(18) . . ?
C26 C4 C8 116.90(19) . . ?
C26 C4 C36 122.45(19) . . ?
N3 C5 C17 108.7(2) . . ?
C45 C5 N3 128.8(2) . . ?
C45 C5 C17 122.4(2) . . ?
N2 C6 C32 116.16(18) . . ?
N2 C6 C40 122.15(19) . . ?
C40 C6 C32 121.68(18) . . ?
C9 C7 H7 119.3 . . ?
C9 C7 C22 121.4(2) . . ?
C22 C7 H7 119.3 . . ?
N2 C8 C4 122.79(17) . . ?
N2 C8 C16 118.81(17) . . ?
C4 C8 C16 118.36(17) . . ?
C7 C9 H9 120.0 . . ?
C7 C9 C18 120.0(2) . . ?
C18 C9 H9 120.0 . . ?
N4 C10 C20 108.61(19) . . ?
C52 C10 N4 129.7(2) . . ?
C52 C10 C20 121.60(19) . . ?
C17 C11 H11 120.7 . . ?
C47 C11 H11 120.7 . . ?
C47 C11 C17 118.7(3) . . ?
C14 C12 C16 116.96(19) . . ?
C14 C12 C50 122.55(19) . . ?
C16 C12 C50 120.46(18) . . ?
C12 C14 H14 119.9 . . ?
C28 C14 C12 120.1(2) . . ?
C28 C14 H14 119.9 . . ?
C35 C15 C17 134.3(2) . . ?
C35 C15 C42 119.2(2) . . ?
C42 C15 C17 106.5(2) . . ?
N1 C16 C8 118.61(17) . . ?
N1 C16 C12 122.64(18) . . ?
C12 C16 C8 118.69(18) . . ?
C5 C17 C15 107.6(2) . . ?
C11 C17 C5 119.2(3) . . ?
C11 C17 C15 133.3(3) . . ?
C9 C18 N3 119.78(19) . . ?
C9 C18 C30 119.9(2) . . ?
C30 C18 N3 120.4(2) . . ?
C21 C19 H19 120.6 . . ?
C21 C19 C44 118.8(2) . . ?
C44 C19 H19 120.6 . . ?
C2 C20 C10 119.8(2) . . ?
C2 C20 C44 132.8(2) . . ?
C10 C20 C44 107.41(18) . . ?
C19 C21 H21 119.7 . . ?
C19 C21 C43 120.6(3) . . ?
C43 C21 H21 119.7 . . ?
C7 C22 C1 121.87(19) . . ?
C7 C22 C54 117.9(2) . . ?
C54 C22 C1 120.22(17) . . ?
C45 C23 H23 119.3 . . ?
C45 C23 C47 121.3(3) . . ?
C47 C23 H23 119.3 . . ?
C38 C24 N4 120.50(19) . . ?
C38 C24 C46 119.46(19) . . ?
C46 C24 N4 120.03(18) . . ?
C4 C26 H26 120.0 . . ?
C40 C26 C4 119.96(19) . . ?
C40 C26 H26 120.0 . . ?
C1 C28 H28 120.3 . . ?
C14 C28 C1 119.33(19) . . ?
C14 C28 H28 120.3 . . ?
C33 C29 H29 119.2 . . ?
C52 C29 H29 119.2 . . ?
C52 C29 C33 121.7(2) . . ?
C18 C30 H30 120.1 . . ?
C54 C30 C18 119.7(2) . . ?
C54 C30 H30 120.1 . . ?
C39 C31 H31 121.1 . . ?
C39 C31 C42 117.9(2) . . ?
C42 C31 H31 121.1 . . ?
C34 C32 C6 120.20(18) . . ?
C34 C32 C48 117.68(19) . . ?
C48 C32 C6 122.12(19) . . ?
C2 C33 C29 120.8(2) . . ?
C2 C33 H33 119.6 . . ?
C29 C33 H33 119.6 . . ?
C32 C34 H34 119.4 . . ?
C38 C34 C32 121.23(18) . . ?
C38 C34 H34 119.4 . . ?
C15 C35 H35 120.3 . . ?
C41 C35 C15 119.3(2) . . ?
C41 C35 H35 120.3 . . ?
C4 C36 H36 119.7 . . ?
C50 C36 C4 120.6(2) . . ?
C50 C36 H36 119.7 . . ?
C43 C37 H37 121.4 . . ?
C43 C37 C56 117.2(2) . . ?
C56 C37 H37 121.4 . . ?
C24 C38 H38 120.0 . . ?
C34 C38 C24 120.1(2) . . ?
C34 C38 H38 120.0 . . ?
C31 C39 H39 119.4 . . ?
C31 C39 C41 121.2(3) . . ?
C41 C39 H39 119.4 . . ?
C6 C40 H40 120.4 . . ?
C26 C40 C6 119.24(18) . . ?
C26 C40 H40 120.4 . . ?
C35 C41 C39 120.9(3) . . ?
C35 C41 H41 119.5 . . ?
C39 C41 H41 119.5 . . ?
N3 C42 C15 108.9(2) . . ?
C31 C42 N3 129.6(2) . . ?
C31 C42 C15 121.5(2) . . ?
C21 C43 H43 118.9 . . ?
C37 C43 C21 122.2(2) . . ?
C37 C43 H43 118.9 . . ?
C19 C44 C20 133.3(2) . . ?
C19 C44 C56 119.7(2) . . ?
C56 C44 C20 107.01(19) . . ?
C5 C45 H45 121.6 . . ?
C23 C45 C5 116.8(3) . . ?
C23 C45 H45 121.6 . . ?
C24 C46 H46 120.0 . . ?
C48 C46 C24 119.91(18) . . ?
C48 C46 H46 120.0 . . ?
C11 C47 C23 121.6(3) . . ?
C11 C47 H47 119.2 . . ?
C23 C47 H47 119.2 . . ?
C32 C48 H48 119.2 . . ?
C46 C48 C32 121.6(2) . . ?
C46 C48 H48 119.2 . . ?
C12 C50 H50 119.6 . . ?
C36 C50 C12 120.80(19) . . ?
C36 C50 H50 119.6 . . ?
C10 C52 H52 121.3 . . ?
C29 C52 C10 117.3(2) . . ?
C29 C52 H52 121.3 . . ?
C22 C54 H54 119.5 . . ?
C30 C54 C22 121.09(19) . . ?
C30 C54 H54 119.5 . . ?
N4 C56 C44 108.69(19) . . ?
C37 C56 N4 129.9(2) . . ?
C37 C56 C44 121.4(2) . . ?
C13 C3 H3 119.5 . . ?
C13 C3 C53 121.1(5) . . ?
C53 C3 H3 119.5 . . ?
C3 C13 H13 120.4 . . ?
C25 C13 C3 119.3(5) . . ?
C25 C13 H13 120.4 . . ?
C13 C25 C51 118.7(6) . . ?
C13 C25 C55 120.9(5) . . ?
C51 C25 C55 120.4(6) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
C51 C49 C27 120.3(5) . . ?
C51 C49 C53 119.5(5) . . ?
C53 C49 C27 120.2(6) . . ?
C25 C51 H51 118.5 . . ?
C49 C51 C25 123.0(5) . . ?
C49 C51 H51 118.5 . . ?
C3 C53 H53 120.7 . . ?
C49 C53 C3 118.5(6) . . ?
C49 C53 H53 120.7 . . ?
C25 C55 H55A 109.5 . . ?
C25 C55 H55B 109.5 . . ?
C25 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C13A C3A H3A 119.1 . . ?
C13A C3A C53A 121.8(10) . . ?
C53A C3A H3A 119.1 . . ?
C3A C13A H13A 120.7 . . ?
C25A C13A C3A 118.6(10) . . ?
C25A C13A H13A 120.7 . . ?
C13A C25A C51A 118.9(11) . . ?
C13A C25A C55A 120.6(11) . . ?
C51A C25A C55A 120.5(12) . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C49A C27A H27D 109.5 . . ?
C49A C27A H27E 109.5 . . ?
C49A C27A H27F 109.5 . . ?
C51A C49A C27A 120.9(11) . . ?
C51A C49A C53A 118.9(9) . . ?
C53A C49A C27A 120.1(11) . . ?
C25A C51A H51A 118.2 . . ?
C49A C51A C25A 123.5(11) . . ?
C49A C51A H51A 118.2 . . ?
C3A C53A H53A 120.9 . . ?
C49A C53A C3A 118.3(11) . . ?
C49A C53A H53A 120.9 . . ?
C25A C55A H55D 109.5 . . ?
C25A C55A H55E 109.5 . . ?
C25A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C22 C7 176.3(2) . . . . ?
N1 C1 C22 C54 -3.5(3) . . . . ?
N1 C1 C28 C14 2.2(3) . . . . ?
N2 C6 C32 C34 -0.8(3) . . . . ?
N2 C6 C32 C48 179.3(2) . . . . ?
N2 C6 C40 C26 -3.8(3) . . . . ?
N2 C8 C16 N1 1.5(3) . . . . ?
N2 C8 C16 C12 178.93(18) . . . . ?
N3 C5 C17 C11 179.4(2) . . . . ?
N3 C5 C17 C15 0.5(3) . . . . ?
N3 C5 C45 C23 -178.4(3) . . . . ?
N3 C18 C30 C54 -179.5(2) . . . . ?
N4 C10 C20 C2 178.83(18) . . . . ?
N4 C10 C20 C44 -2.2(2) . . . . ?
N4 C10 C52 C29 179.9(2) . . . . ?
N4 C24 C38 C34 178.2(2) . . . . ?
N4 C24 C46 C48 -177.5(2) . . . . ?
C1 N1 C16 C8 174.65(17) . . . . ?
C1 N1 C16 C12 -2.7(3) . . . . ?
C1 C22 C54 C30 179.94(19) . . . . ?
C2 C20 C44 C19 1.1(4) . . . . ?
C2 C20 C44 C56 -178.9(2) . . . . ?
C4 C8 C16 N1 -176.29(19) . . . . ?
C4 C8 C16 C12 1.1(3) . . . . ?
C4 C26 C40 C6 2.0(3) . . . . ?
C4 C36 C50 C12 0.9(3) . . . . ?
C5 N3 C18 C9 125.6(3) . . . . ?
C5 N3 C18 C30 -55.5(3) . . . . ?
C5 N3 C42 C15 0.1(2) . . . . ?
C5 N3 C42 C31 177.6(2) . . . . ?
C6 N2 C8 C4 2.8(3) . . . . ?
C6 N2 C8 C16 -174.87(18) . . . . ?
C6 C32 C34 C38 -178.5(2) . . . . ?
C6 C32 C48 C46 179.1(2) . . . . ?
C7 C9 C18 N3 179.0(2) . . . . ?
C7 C9 C18 C30 0.0(4) . . . . ?
C7 C22 C54 C30 0.2(3) . . . . ?
C8 N2 C6 C32 -179.68(18) . . . . ?
C8 N2 C6 C40 1.4(3) . . . . ?
C8 C4 C26 C40 1.8(3) . . . . ?
C8 C4 C36 C50 4.9(3) . . . . ?
C9 C7 C22 C1 179.5(2) . . . . ?
C9 C7 C22 C54 -0.7(3) . . . . ?
C9 C18 C30 C54 -0.5(3) . . . . ?
C10 N4 C24 C38 -132.4(2) . . . . ?
C10 N4 C24 C46 46.7(3) . . . . ?
C10 N4 C56 C37 -177.8(2) . . . . ?
C10 N4 C56 C44 0.2(2) . . . . ?
C10 C20 C44 C19 -177.7(2) . . . . ?
C10 C20 C44 C56 2.3(2) . . . . ?
C12 C14 C28 C1 -1.4(3) . . . . ?
C14 C12 C16 N1 3.3(3) . . . . ?
C14 C12 C16 C8 -174.01(18) . . . . ?
C14 C12 C50 C36 172.8(2) . . . . ?
C15 C35 C41 C39 -0.7(4) . . . . ?
C16 N1 C1 C22 -179.64(18) . . . . ?
C16 N1 C1 C28 -0.1(3) . . . . ?
C16 C12 C14 C28 -1.2(3) . . . . ?
C16 C12 C50 C36 -5.5(3) . . . . ?
C17 C5 C45 C23 -0.9(4) . . . . ?
C17 C11 C47 C23 -0.6(5) . . . . ?
C17 C15 C35 C41 178.1(2) . . . . ?
C17 C15 C42 N3 0.1(2) . . . . ?
C17 C15 C42 C31 -177.6(2) . . . . ?
C18 N3 C5 C17 -179.36(19) . . . . ?
C18 N3 C5 C45 -1.6(4) . . . . ?
C18 N3 C42 C15 179.12(19) . . . . ?
C18 N3 C42 C31 -3.4(3) . . . . ?
C18 C30 C54 C22 0.4(3) . . . . ?
C19 C21 C43 C37 -2.2(4) . . . . ?
C19 C44 C56 N4 178.45(19) . . . . ?
C19 C44 C56 C37 -3.4(3) . . . . ?
C20 C2 C33 C29 1.0(3) . . . . ?
C20 C10 C52 C29 2.7(3) . . . . ?
C20 C44 C56 N4 -1.5(2) . . . . ?
C20 C44 C56 C37 176.7(2) . . . . ?
C21 C19 C44 C20 -177.8(2) . . . . ?
C21 C19 C44 C56 2.2(3) . . . . ?
C22 C1 C28 C14 -178.34(19) . . . . ?
C22 C7 C9 C18 0.6(4) . . . . ?
C24 N4 C10 C20 -179.91(18) . . . . ?
C24 N4 C10 C52 2.6(3) . . . . ?
C24 N4 C56 C37 3.4(4) . . . . ?
C24 N4 C56 C44 -178.63(18) . . . . ?
C24 C46 C48 C32 -0.8(3) . . . . ?
C26 C4 C8 N2 -4.4(3) . . . . ?
C26 C4 C8 C16 173.31(18) . . . . ?
C26 C4 C36 C50 -174.1(2) . . . . ?
C28 C1 C22 C7 -3.2(3) . . . . ?
C28 C1 C22 C54 177.0(2) . . . . ?
C31 C39 C41 C35 0.9(4) . . . . ?
C32 C6 C40 C26 177.29(19) . . . . ?
C32 C34 C38 C24 -0.6(3) . . . . ?
C33 C2 C20 C10 1.5(3) . . . . ?
C33 C2 C20 C44 -177.2(2) . . . . ?
C33 C29 C52 C10 -0.2(3) . . . . ?
C34 C32 C48 C46 -0.7(3) . . . . ?
C35 C15 C17 C5 -179.0(2) . . . . ?
C35 C15 C17 C11 2.3(5) . . . . ?
C35 C15 C42 N3 179.02(19) . . . . ?
C35 C15 C42 C31 1.3(3) . . . . ?
C36 C4 C8 N2 176.55(18) . . . . ?
C36 C4 C8 C16 -5.8(3) . . . . ?
C36 C4 C26 C40 -179.2(2) . . . . ?
C38 C24 C46 C48 1.6(3) . . . . ?
C39 C31 C42 N3 -178.3(2) . . . . ?
C39 C31 C42 C15 -1.1(3) . . . . ?
C40 C6 C32 C34 178.2(2) . . . . ?
C40 C6 C32 C48 -1.7(3) . . . . ?
C42 N3 C5 C17 -0.4(2) . . . . ?
C42 N3 C5 C45 177.4(3) . . . . ?
C42 N3 C18 C9 -53.2(3) . . . . ?
C42 N3 C18 C30 125.7(2) . . . . ?
C42 C15 C17 C5 -0.4(2) . . . . ?
C42 C15 C17 C11 -179.1(3) . . . . ?
C42 C15 C35 C41 -0.4(3) . . . . ?
C42 C31 C39 C41 0.0(4) . . . . ?
C43 C37 C56 N4 179.5(2) . . . . ?
C43 C37 C56 C44 1.7(3) . . . . ?
C44 C19 C21 C43 0.5(4) . . . . ?
C45 C5 C17 C11 1.5(4) . . . . ?
C45 C5 C17 C15 -177.5(2) . . . . ?
C45 C23 C47 C11 1.2(6) . . . . ?
C46 C24 C38 C34 -0.9(3) . . . . ?
C47 C11 C17 C5 -0.7(4) . . . . ?
C47 C11 C17 C15 178.0(3) . . . . ?
C47 C23 C45 C5 -0.4(5) . . . . ?
C48 C32 C34 C38 1.4(3) . . . . ?
C50 C12 C14 C28 -179.6(2) . . . . ?
C50 C12 C16 N1 -178.26(19) . . . . ?
C50 C12 C16 C8 4.4(3) . . . . ?
C52 C10 C20 C2 -3.4(3) . . . . ?
C52 C10 C20 C44 175.57(19) . . . . ?
C52 C29 C33 C2 -1.7(4) . . . . ?
C56 N4 C10 C20 1.3(2) . . . . ?
C56 N4 C10 C52 -176.3(2) . . . . ?
C56 N4 C24 C38 46.3(3) . . . . ?
C56 N4 C24 C46 -134.7(2) . . . . ?
C56 C37 C43 C21 1.0(4) . . . . ?
C3 C13 C25 C51 -2.3(7) . . . . ?
C3 C13 C25 C55 174.6(5) . . . . ?
C13 C3 C53 C49 -0.4(7) . . . . ?
C13 C25 C51 C49 2.3(7) . . . . ?
C27 C49 C51 C25 178.4(4) . . . . ?
C27 C49 C53 C3 -179.5(4) . . . . ?
C51 C49 C53 C3 0.3(6) . . . . ?
C53 C3 C13 C25 1.3(7) . . . . ?
C53 C49 C51 C25 -1.4(7) . . . . ?
C55 C25 C51 C49 -174.5(5) . . . . ?
C3A C13A C25A C51A -1(4) . . . . ?
C3A C13A C25A C55A -180(3) . . . . ?
C13A C3A C53A C49A 1(4) . . . . ?
C13A C25A C51A C49A 2(4) . . . . ?
C27A C49A C51A C25A 179(3) . . . . ?
C27A C49A C53A C3A 179(2) . . . . ?
C51A C49A C53A C3A -1(4) . . . . ?
C53A C3A C13A C25A 0(4) . . . . ?
C53A C49A C51A C25A -1(4) . . . . ?
C55A C25A C51A C49A -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.804
