# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_hof-fju-8a_auto
_database_code_depnum_ccdc_archive 'CCDC 2286715'
loop_
_audit_author_name
_audit_author_address
'Zhen Yuan'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HOF-FJU-8a
_chemical_formula_moiety         '2(C17 H9 N3)'
_chemical_formula_sum            'C34 H18 N6'
_chemical_formula_weight         510.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9911(4)
_cell_length_b                   11.2098(4)
_cell_length_c                   13.1761(4)
_cell_angle_alpha                105.237(3)
_cell_angle_beta                 98.688(3)
_cell_angle_gamma                102.161(3)
_cell_volume                     1494.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7227
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.5090
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18075
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.326
_diffrn_reflns_theta_min         3.563
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -14.00   0.50    0.35    --  -45.61  99.00  31.00   80
  2  ω    -15.00  77.00   0.50    0.35    --   45.61 -99.00 -75.00  184
  3  ω    -98.00 -71.00   0.50    1.39    -- -103.82  99.00  31.00   54
  4  ω   -146.00 -93.00   0.50    1.39    -- -103.82 -99.00 -75.00  106
  5  ω     45.00  70.00   0.50    1.39    --  103.82 -99.00 -75.00   50
  6  ω     92.00 164.00   0.50    1.39    --  103.82  99.00  31.00  144
  7  ω     -3.00  27.00   0.50    0.35    --  -45.61  19.00  30.00   60
  8  ω     -1.00  26.00   0.50    0.35    --  -45.61  19.00 -90.00   54
  9  ω   -114.00 -51.00   0.50    0.35    --  -45.61 -77.00 -60.00  126
 10  ω    -29.00  25.00   0.50    0.35    --   45.61 -19.00 120.00  108
 11  ω     46.00 116.00   0.50    0.35    --   45.61  19.00  90.00  140
 12  ω     13.00  54.00   0.50    0.35    --   45.61 -57.00 -30.00   82
 13  ω    -19.00   8.00   0.50    0.35    --   45.61 -57.00 -30.00   54
 14  ω   -111.00 -83.00   0.50    1.39    -- -103.82 125.00  90.00   56
 15  ω   -130.00 -92.00   0.50    1.39    -- -103.82 -45.00  90.00   76
 16  ω   -172.00-105.00   0.50    1.39    -- -103.82 -44.00 -23.06  134
 17  ω   -142.00 -86.00   0.50    1.39    -- -103.82 -95.00 -30.00  112
 18  ω   -173.00-144.00   0.50    1.39    -- -103.82 -45.00  90.00   58
 19  ω    -61.00 -34.00   0.50    1.39    -- -103.82  61.00  60.00   54
 20  ω    -90.00 -40.00   0.50    1.39    -- -103.82  77.00  90.00  100
 21  ω    -67.00 -41.00   0.50    1.39    -- -103.82 141.00-121.46   52
 22  ω   -111.00 -36.00   0.50    1.39    -- -103.82 125.00-180.00  150
 23  ω    -76.00 -38.00   0.50    1.39    -- -103.82 125.00  90.00   76
 24  ω    -67.00 -32.00   0.50    1.39    -- -103.82  61.00 150.00   70
 25  ω   -173.00 -90.00   0.50    1.39    -- -103.82 -57.00   8.81  166
 26  ω   -110.00 -71.00   0.50    1.39    -- -103.82 125.00-150.00   78
 27  ω    -93.00 -35.00   0.50    1.39    -- -103.82 125.00-120.00  116
 28  ω   -124.00 -83.00   0.50    1.39    -- -103.82 141.00-121.46   82
 29  ω     91.00 141.00   0.50    1.39    --  103.82  77.00 -30.00  100
 30  ω     32.00  58.00   0.50    1.39    --  103.82 -61.00-180.00   52
 31  ω     45.00  71.00   0.50    1.39    --  103.82 -61.00 120.00   52
 32  ω     83.00 112.00   0.50    1.39    --  103.82-125.00  60.00   58
 33  ω     35.00  60.00   0.50    1.39    --  103.82-125.00  60.00   50
 34  ω     37.00 102.00   0.50    1.39    --  103.82 -95.00  60.00  130
 35  ω     32.00 104.00   0.50    1.39    --  103.82 -77.00 -60.00  144
 36  ω     60.00 112.00   0.50    1.39    --  103.82-125.00 150.00  104
 37  ω     54.00  97.00   0.50    1.39    --  103.82 -77.00 -90.00   86
 38  ω     93.00 175.00   0.50    1.39    --  103.82  45.00-180.00  164
 39  ω     36.00  70.00   0.50    1.39    --  103.82 -61.00-150.00   68
 40  ω     42.00  92.00   0.50    1.39    --  103.82-125.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193767000
_diffrn_orient_matrix_UB_12      0.1021318000
_diffrn_orient_matrix_UB_13      0.1094796000
_diffrn_orient_matrix_UB_21      0.0687084000
_diffrn_orient_matrix_UB_22      0.1032751000
_diffrn_orient_matrix_UB_23      -0.0443781000
_diffrn_orient_matrix_UB_31      -0.1284368000
_diffrn_orient_matrix_UB_32      0.0263272000
_diffrn_orient_matrix_UB_33      -0.0383177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4525
_reflns_number_total             5933
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.056
_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)+(0.1395P)²+0.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2338
_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:
 C11(H11), C19(H19), C18(H18), C16(H16), C26(H26), C24(H24), C15(H15),
 C22(H22), C9(H9), C7(H7), C23(H23), C30(H30), C21(H21), C10(H10), C32(H32),
 C31(H31), C6(H6), C33(H33)
;
_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
N5 N 0.01439(17) 0.64165(17) 0.10017(15) 0.0357(4) Uani 1 1 d . . . . .
C11 C 0.1400(2) 0.4639(2) 0.05271(18) 0.0360(5) Uani 1 1 d . . . . .
H11 H 0.214857 0.486959 0.107885 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0461(2) 0.5318(2) 0.04647(18) 0.0346(5) Uani 1 1 d . . . . .
N6 N -0.40695(18) 0.44247(19) 0.08356(16) 0.0419(5) Uani 1 1 d . . . . .
C14 C -0.1758(2) 0.7344(2) 0.07054(19) 0.0373(5) Uani 1 1 d . . . . .
C8 C 0.1047(2) 0.7447(2) 0.18018(19) 0.0408(5) Uani 1 1 d . . . . .
C19 C -0.2476(2) 0.8787(2) 0.2055(2) 0.0449(6) Uani 1 1 d . . . . .
H19 H -0.245040 0.919130 0.279163 0.054 Uiso 1 1 calc R U . . .
C17 C -0.3253(2) 0.9048(2) 0.1244(2) 0.0428(5) Uani 1 1 d . . . . .
N2 N -0.4676(2) 1.0599(2) 0.1722(2) 0.0595(6) Uani 1 1 d . . . . .
C18 C -0.1746(2) 0.7937(2) 0.1781(2) 0.0423(5) Uani 1 1 d . . . . .
H18 H -0.122698 0.775388 0.233447 0.051 Uiso 1 1 calc R U . . .
C13 C -0.1016(2) 0.6428(2) 0.03728(18) 0.0353(5) Uani 1 1 d . . . . .
C16 C -0.3297(2) 0.8450(2) 0.0172(2) 0.0420(5) Uani 1 1 d . . . . .
H16 H -0.383699 0.861904 -0.037780 0.050 Uiso 1 1 calc R U . . .
C26 C -0.4776(2) 0.4136(2) -0.1253(2) 0.0427(5) Uani 1 1 d . . . . .
H26 H -0.439456 0.353101 -0.164404 0.051 Uiso 1 1 calc R U . . .
C27 C -0.4658(2) 0.4558(2) -0.01355(19) 0.0400(5) Uani 1 1 d . . . . .
C25 C -0.3094(2) 0.3760(2) 0.0919(2) 0.0436(6) Uani 1 1 d . . . . .
C24 C -0.3261(2) 0.2569(3) 0.0206(2) 0.0482(6) Uani 1 1 d . . . . .
H24 H -0.400223 0.220719 -0.035970 0.058 Uiso 1 1 calc R U . . .
C15 C -0.2559(2) 0.7610(2) -0.0101(2) 0.0389(5) Uani 1 1 d . . . . .
H15 H -0.259219 0.720727 -0.083874 0.047 Uiso 1 1 calc R U . . .
C2 C -0.4034(2) 0.9921(2) 0.1522(2) 0.0492(6) Uani 1 1 d . . . . .
C22 C -0.1980(2) 0.4321(3) 0.1725(2) 0.0465(6) Uani 1 1 d . . . . .
H22 H -0.185051 0.515888 0.220122 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1167(2) 0.8710(2) 0.1805(2) 0.0458(6) Uani 1 1 d . . . . .
H9 H 0.057301 0.889934 0.130819 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1884(2) 0.7167(2) 0.2554(2) 0.0488(6) Uani 1 1 d . . . . .
H7 H 0.177878 0.631151 0.257510 0.059 Uiso 1 1 calc R U . . .
C23 C -0.2366(3) 0.1898(3) 0.0305(2) 0.0526(6) Uani 1 1 d . . . . .
H23 H -0.249455 0.106759 -0.018355 0.063 Uiso 1 1 calc R U . . .
C30 C -0.4099(2) 0.4083(3) 0.3051(2) 0.0493(6) Uani 1 1 d . . . . .
H30 H -0.434547 0.328487 0.249554 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1070(3) 0.3656(3) 0.1828(2) 0.0516(6) Uani 1 1 d . . . . .
H21 H -0.031478 0.403239 0.237896 0.062 Uiso 1 1 calc R U . . .
C29 C -0.4093(2) 0.5225(3) 0.2788(2) 0.0463(6) Uani 1 1 d . . . . .
C28 C -0.4435(2) 0.5215(2) 0.1670(2) 0.0432(5) Uani 1 1 d . . . . .
C3 C -0.0318(3) 0.1738(3) 0.1241(3) 0.0663(9) Uani 1 1 d . . . . .
C10 C 0.2140(3) 0.9687(3) 0.2525(2) 0.0564(7) Uani 1 1 d . . . . .
H10 H 0.221723 1.054672 0.252376 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3008(3) 0.9412(3) 0.3251(2) 0.0598(8) Uani 1 1 d . . . . .
C32 C -0.3774(3) 0.6371(3) 0.3623(2) 0.0520(6) Uani 1 1 d . . . . .
H32 H -0.379881 0.714260 0.345882 0.062 Uiso 1 1 calc R U . . .
C31 C -0.3751(3) 0.4121(3) 0.4108(2) 0.0542(7) Uani 1 1 d . . . . .
H31 H -0.375371 0.334848 0.427921 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2872(3) 0.8146(3) 0.3274(2) 0.0586(8) Uani 1 1 d . . . . .
H6 H 0.345618 0.796039 0.378127 0.070 Uiso 1 1 calc R U . . .
C33 C -0.3425(3) 0.6411(3) 0.4676(2) 0.0577(7) Uani 1 1 d . . . . .
H33 H -0.320389 0.720561 0.523371 0.069 Uiso 1 1 calc R U . . .
C4 C -0.2996(3) 0.5329(3) 0.6038(3) 0.0624(8) Uani 1 1 d . . . . .
N4 N -0.2667(3) 0.5385(3) 0.6912(2) 0.0806(9) Uani 1 1 d . . . . .
C34 C -0.3394(3) 0.5281(3) 0.4930(2) 0.0543(7) Uani 1 1 d . . . . .
C20 C -0.1259(3) 0.2437(3) 0.1126(3) 0.0556(7) Uani 1 1 d . . . . .
C1 C 0.4051(3) 1.0435(3) 0.3970(3) 0.0718(10) Uani 1 1 d . . . . .
N1 N 0.4858(3) 1.1268(3) 0.4548(3) 0.0939(12) Uani 1 1 d . . . . .
N3 N 0.0434(3) 0.1187(3) 0.1342(3) 0.0885(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C12 1.391(3) . ?
N5 C8 1.411(3) . ?
N5 C13 1.416(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.411(3) . ?
C11 C13 1.380(3) 2_565 ?
C12 C12 1.377(4) 2_565 ?
N6 C27 1.403(3) . ?
N6 C25 1.435(3) . ?
N6 C28 1.388(3) . ?
C14 C18 1.395(3) . ?
C14 C13 1.462(3) . ?
C14 C15 1.410(3) . ?
C8 C9 1.393(3) . ?
C8 C7 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C17 1.396(3) . ?
C19 C18 1.383(3) . ?
C17 C16 1.383(4) . ?
C17 C2 1.446(3) . ?
N2 C2 1.150(3) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(3) . ?
C26 C28 1.383(3) 2_465 ?
C27 C27 1.373(5) 2_465 ?
C25 C24 1.373(4) . ?
C25 C22 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.369(4) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C20 1.402(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.411(4) . ?
C30 C31 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(4) . ?
C29 C28 1.461(3) . ?
C29 C32 1.391(4) . ?
C3 C20 1.437(4) . ?
C3 N3 1.143(4) . ?
C10 H10 0.9500 . ?
C10 C5 1.386(4) . ?
C5 C6 1.404(4) . ?
C5 C1 1.441(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(4) . ?
C31 H31 0.9500 . ?
C31 C34 1.391(4) . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(4) . ?
C4 N4 1.134(4) . ?
C4 C34 1.443(4) . ?
C1 N1 1.145(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N5 C8 122.08(18) . . ?
C12 N5 C13 106.63(17) . . ?
C8 N5 C13 128.40(18) . . ?
C12 C11 H11 126.8 . . ?
C13 C11 H11 126.8 2_565 . ?
C13 C11 C12 106.34(18) 2_565 . ?
N5 C12 C11 142.34(19) . . ?
C12 C12 N5 108.5(2) 2_565 . ?
C12 C12 C11 109.1(2) 2_565 . ?
C27 N6 C25 123.7(2) . . ?
C28 N6 C27 107.83(19) . . ?
C28 N6 C25 127.6(2) . . ?
C18 C14 C13 123.30(19) . . ?
C18 C14 C15 118.2(2) . . ?
C15 C14 C13 118.4(2) . . ?
C9 C8 N5 121.5(2) . . ?
C7 C8 N5 118.2(2) . . ?
C7 C8 C9 120.1(2) . . ?
C17 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C17 119.6(2) . . ?
C19 C17 C2 120.0(2) . . ?
C16 C17 C19 120.1(2) . . ?
C16 C17 C2 119.9(2) . . ?
C14 C18 H18 119.4 . . ?
C19 C18 C14 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
N5 C13 C14 124.50(19) . . ?
C11 C13 N5 109.37(18) 2_565 . ?
C11 C13 C14 125.71(19) 2_565 . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C27 C26 H26 127.2 . . ?
C28 C26 H26 127.2 2_465 . ?
C28 C26 C27 105.6(2) 2_465 . ?
C26 C27 N6 142.9(2) . . ?
C27 C27 N6 106.4(3) 2_465 . ?
C27 C27 C26 110.6(3) 2_465 . ?
C24 C25 N6 119.8(2) . . ?
C24 C25 C22 120.1(2) . . ?
C22 C25 N6 120.2(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
N2 C2 C17 178.4(3) . . ?
C25 C22 H22 120.1 . . ?
C21 C22 C25 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C20 120.0(3) . . ?
C20 C23 H23 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C30 C29 C28 121.3(2) . . ?
C32 C29 C30 118.4(2) . . ?
C32 C29 C28 120.2(2) . . ?
N6 C28 C29 122.5(2) . . ?
C26 C28 N6 109.5(2) 2_465 . ?
C26 C28 C29 127.8(2) 2_465 . ?
N3 C3 C20 179.4(5) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C5 119.8(2) . . ?
C5 C10 H10 120.1 . . ?
C10 C5 C6 120.1(2) . . ?
C10 C5 C1 119.3(3) . . ?
C6 C5 C1 120.6(2) . . ?
C29 C32 H32 119.3 . . ?
C33 C32 C29 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C34 120.6(3) . . ?
C34 C31 H31 119.7 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
N4 C4 C34 178.8(4) . . ?
C31 C34 C33 119.5(3) . . ?
C31 C34 C4 120.7(3) . . ?
C33 C34 C4 119.8(3) . . ?
C23 C20 C3 120.4(3) . . ?
C21 C20 C23 119.7(2) . . ?
C21 C20 C3 119.9(3) . . ?
N1 C1 C5 178.2(4) . . ?

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
N5 C8 C9 C10 -173.2(3) . . . . ?
N5 C8 C7 C6 172.8(3) . . . . ?
C12 N5 C8 C9 132.9(3) . . . . ?
C12 N5 C8 C7 -42.8(3) . . . . ?
C12 N5 C13 C11 0.1(3) . . . 2_565 ?
C12 N5 C13 C14 173.0(2) . . . . ?
N6 C25 C24 C23 -177.0(2) . . . . ?
N6 C25 C22 C21 177.4(2) . . . . ?
C8 N5 C12 C11 16.9(4) . . . . ?
C8 N5 C12 C12 -161.8(2) . . . 2_565 ?
C8 N5 C13 C11 160.8(2) . . . 2_565 ?
C8 N5 C13 C14 -26.3(4) . . . . ?
C8 C9 C10 C5 0.0(5) . . . . ?
C8 C7 C6 C5 1.1(5) . . . . ?
C19 C17 C16 C15 -1.1(4) . . . . ?
C17 C19 C18 C14 0.8(4) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C18 C14 C13 N5 -27.8(3) . . . . ?
C18 C14 C13 C11 143.9(2) . . . 2_565 ?
C18 C14 C15 C16 0.9(3) . . . . ?
C18 C19 C17 C16 0.5(4) . . . . ?
C18 C19 C17 C2 179.1(2) . . . . ?
C13 N5 C12 C11 179.1(3) . . . . ?
C13 N5 C12 C12 0.5(3) . . . 2_565 ?
C13 N5 C8 C9 -25.2(4) . . . . ?
C13 N5 C8 C7 159.1(2) . . . . ?
C13 C11 C12 N5 -179.6(3) 2_565 . . . ?
C13 C11 C12 C12 -0.9(3) 2_565 . . 2_565 ?
C13 C14 C18 C19 -179.2(2) . . . . ?
C13 C14 C15 C16 178.8(2) . . . . ?
C27 N6 C25 C24 -47.7(3) . . . . ?
C27 N6 C25 C22 132.5(2) . . . . ?
C27 N6 C28 C26 -1.0(3) . . . 2_465 ?
C27 N6 C28 C29 174.1(2) . . . . ?
C25 N6 C27 C26 9.8(5) . . . . ?
C25 N6 C27 C27 -168.7(2) . . . 2_465 ?
C25 N6 C28 C26 168.3(2) . . . 2_465 ?
C25 N6 C28 C29 -16.5(4) . . . . ?
C25 C24 C23 C20 -1.1(4) . . . . ?
C25 C22 C21 C20 0.5(4) . . . . ?
C24 C25 C22 C21 -2.4(4) . . . . ?
C24 C23 C20 C21 -0.8(4) . . . . ?
C24 C23 C20 C3 179.6(3) . . . . ?
C15 C14 C18 C19 -1.5(3) . . . . ?
C15 C14 C13 N5 154.4(2) . . . . ?
C15 C14 C13 C11 -33.8(3) . . . 2_565 ?
C2 C17 C16 C15 -179.6(2) . . . . ?
C22 C25 C24 C23 2.7(4) . . . . ?
C22 C21 C20 C23 1.1(4) . . . . ?
C22 C21 C20 C3 -179.3(3) . . . . ?
C9 C8 C7 C6 -3.0(4) . . . . ?
C9 C10 C5 C6 -1.9(5) . . . . ?
C9 C10 C5 C1 177.6(3) . . . . ?
C7 C8 C9 C10 2.4(4) . . . . ?
C30 C29 C28 N6 -39.1(4) . . . . ?
C30 C29 C28 C26 135.1(3) . . . 2_465 ?
C30 C29 C32 C33 2.5(4) . . . . ?
C30 C31 C34 C33 1.8(4) . . . . ?
C30 C31 C34 C4 -178.4(3) . . . . ?
C29 C30 C31 C34 0.3(4) . . . . ?
C29 C32 C33 C34 -0.5(5) . . . . ?
C28 N6 C27 C26 179.7(3) . . . . ?
C28 N6 C27 C27 1.2(3) . . . 2_465 ?
C28 N6 C25 C24 144.4(3) . . . . ?
C28 N6 C25 C22 -35.3(4) . . . . ?
C28 C26 C27 N6 -178.8(3) 2_465 . . . ?
C28 C26 C27 C27 -0.4(3) 2_465 . . 2_465 ?
C28 C29 C32 C33 -178.7(3) . . . . ?
C10 C5 C6 C7 1.3(5) . . . . ?
C32 C29 C28 N6 142.0(3) . . . . ?
C32 C29 C28 C26 -43.8(4) . . . 2_465 ?
C32 C33 C34 C31 -1.7(5) . . . . ?
C32 C33 C34 C4 178.5(3) . . . . ?
C31 C30 C29 C28 178.8(2) . . . . ?
C31 C30 C29 C32 -2.4(4) . . . . ?
C1 C5 C6 C7 -178.1(3) . . . . ?

_olex2_submission_original_sample_id HOF-FJU-8a
_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.552

# start Validation Reply Form
_vrf_PLAT602_hof-fju-8a_auto     
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Solvent molecules were removed upon heating before data collection.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hof-8a+xe_auto
_database_code_depnum_ccdc_archive 'CCDC 2286716'
loop_
_audit_author_name
_audit_author_address
'Zhen Yuan'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        hof-fju-8a+Xe
_chemical_formula_moiety         '2(C17 H9 N3), Xe1'
_chemical_formula_sum            'C34 H18 N6 Xe'
_chemical_formula_weight         641.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.5179 7.3500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9650(3)
_cell_length_b                   11.2030(3)
_cell_length_c                   13.1310(4)
_cell_angle_alpha                105.413(3)
_cell_angle_beta                 98.431(3)
_cell_angle_gamma                102.074(2)
_cell_volume                     1485.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.4550
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    9.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16257
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.512
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  19.00   0.50    0.38    --  -45.61  99.00 -99.00   52
  2  ω    -48.00 -18.00   0.50    0.38    --  -45.61  99.00 -99.00   60
  3  ω    -14.00  20.00   0.50    0.38    --   45.61 -99.00 154.00   68
  4  ω   -128.00 -87.00   0.50    1.53    -- -103.82 -99.00 154.00   82
  5  ω    -94.00 -69.00   0.50    1.53    -- -103.82  99.00 -99.00   50
  6  ω    107.00 141.00   0.50    1.53    --  103.82  99.00 -99.00   68
  7  ω    -69.00 -21.00   0.50    0.38    --  -45.61  77.00-150.00   96
  8  ω    -64.00  18.00   0.50    0.38    --  -45.61  77.00   0.00  164
  9  ω    -17.00  18.00   0.50    0.38    --  -45.61  77.00-150.00   70
 10  ω    -39.00  28.00   0.50    0.38    --  -45.61  38.00 120.00  134
 11  ω    -22.00   5.00   0.50    0.38    --  -45.61  19.00 -30.00   54
 12  ω    -28.00  22.00   0.50    0.38    --   45.61 -19.00-120.00  100
 13  ω    -28.00  30.00   0.50    0.38    --   45.61 -19.00 150.00  116
 14  ω   -174.00-134.00   0.50    1.53    -- -103.82 -49.00  92.52   80
 15  ω    -67.00 -35.00   0.50    1.53    -- -103.82  61.00-120.00   64
 16  ω    -72.00 -45.00   0.50    1.53    -- -103.82 125.00-120.00   54
 17  ω   -165.00-140.00   0.50    1.53    -- -103.82-125.00  30.00   50
 18  ω   -108.00 -82.00   0.50    1.53    -- -103.82 -73.00-113.39   52
 19  ω   -173.00 -85.00   0.50    1.53    -- -103.82 -95.00-150.00  176
 20  ω   -109.00 -75.00   0.50    1.53    -- -103.82 125.00-120.00   68
 21  ω    -65.00 -31.00   0.50    1.53    -- -103.82  61.00 -60.00   68
 22  ω   -120.00 -91.00   0.50    1.53    -- -103.82 137.00 117.47   58
 23  ω    -88.00 -62.00   0.50    1.53    -- -103.82 137.00 117.47   52
 24  ω    -63.00 -33.00   0.50    1.53    -- -103.82   0.00 -30.00   60
 25  ω   -129.00 -96.00   0.50    1.53    -- -103.82 -49.00  92.52   66
 26  ω   -173.00-119.00   0.50    1.53    -- -103.82 -73.00-113.39  108
 27  ω   -148.00-122.00   0.50    1.53    -- -103.82   0.00 -30.00   52
 28  ω   -111.00 -39.00   0.50    1.53    -- -103.82 125.00-150.00  144
 29  ω    -99.00 -35.00   0.50    1.53    -- -103.82 125.00 -90.00  128
 30  ω   -115.00 -81.00   0.50    1.53    -- -103.82-125.00  30.00   68
 31  ω     70.00 111.00   0.50    1.53    --  103.82-125.00  90.00   82
 32  ω     41.00 106.00   0.50    1.53    --  103.82 -77.00 150.00  130
 33  ω     33.00  74.00   0.50    1.53    --  103.82 -61.00 -30.00   82
 34  ω     71.00  97.00   0.50    1.53    --  103.82 -95.00  60.00   52
 35  ω    109.00 165.00   0.50    1.53    --  103.82 125.00 150.00  112
 36  ω     55.00 109.00   0.50    1.53    --  103.82-125.00-180.00  108
 37  ω     44.00  89.00   0.50    1.53    --  103.82 -95.00  90.00   90
 38  ω     96.00 175.00   0.50    1.53    --  103.82  45.00 -90.00  158
 39  ω     47.00 106.00   0.50    1.53    --  103.82-106.00  -7.81  118
 40  ω    103.00 145.00   0.50    1.53    --  103.82  15.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006470000
_diffrn_orient_matrix_UB_12      0.0381019000
_diffrn_orient_matrix_UB_13      -0.1044591000
_diffrn_orient_matrix_UB_21      0.0345868000
_diffrn_orient_matrix_UB_22      -0.1244827000
_diffrn_orient_matrix_UB_23      -0.0547043000
_diffrn_orient_matrix_UB_31      -0.1429755000
_diffrn_orient_matrix_UB_32      -0.0698362000
_diffrn_orient_matrix_UB_33      -0.0402586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4663
_reflns_number_total             5779
_reflns_odcompleteness_completeness 98.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1302
_refine_ls_restrained_S_all      1.076
_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)+(0.1456P)²+7.8649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3388
_refine_ls_wR_factor_ref         0.3507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Xe2) \\sim Ueq, Uanis(Xe1) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
2. Others
 Sof(Xe2)=1-FVAR(1)
 Sof(Xe1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C32(H32), C20(H20), C8(H8), C6(H6), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.5145(4) 0.6421(4) 0.6008(3) 0.0259(8) Uani 1 1 d . . . . .
N6 N 0.0926(4) 0.4425(4) 0.5838(4) 0.0331(10) Uani 1 1 d . . . . .
C11 C 0.5462(4) 0.5321(4) 0.5466(4) 0.0257(10) Uani 1 1 d . . . . .
C13 C 0.3982(4) 0.6428(4) 0.5384(4) 0.0261(10) Uani 1 1 d . . . . .
C14 C 0.3246(4) 0.7352(4) 0.5722(4) 0.0288(10) Uani 1 1 d . . . . .
C10 C 0.6041(5) 0.7447(5) 0.6814(4) 0.0330(11) Uani 1 1 d . . . . .
C15 C 0.2444(5) 0.7611(5) 0.4906(4) 0.0302(11) Uani 1 1 d . . . . .
H15 H 0.241186 0.720153 0.416614 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1702(5) 0.8464(5) 0.5184(5) 0.0339(11) Uani 1 1 d . . . . .
C12 C 0.3598(4) 0.5366(4) 0.4479(4) 0.0266(10) Uani 1 1 d . . . . .
N2 N 0.0322(6) 1.0619(5) 0.6744(5) 0.0541(14) Uani 1 1 d . . . . .
C19 C 0.1736(5) 0.9061(5) 0.6266(5) 0.0330(11) Uani 1 1 d . . . . .
C17 C 0.3244(5) 0.7937(5) 0.6804(4) 0.0333(11) Uani 1 1 d . . . . .
C24 C 0.1903(5) 0.3764(5) 0.5922(4) 0.0335(11) Uani 1 1 d . . . . .
C27 C 0.0351(5) 0.4556(5) 0.4867(4) 0.0332(11) Uani 1 1 d . . . . .
C28 C 0.0564(5) 0.5223(5) 0.6679(4) 0.0359(12) Uani 1 1 d . . . . .
C29 C 0.0892(5) 0.5230(6) 0.7800(5) 0.0386(12) Uani 1 1 d . . . . .
C2 C 0.0961(6) 0.9940(5) 0.6548(5) 0.0411(13) Uani 1 1 d . . . . .
C26 C 0.0228(5) 0.4127(5) 0.3743(4) 0.0348(11) Uani 1 1 d . . . . .
C9 C 0.6160(5) 0.8713(5) 0.6818(5) 0.0394(13) Uani 1 1 d . . . . .
C18 C 0.2511(5) 0.8797(5) 0.7081(5) 0.0378(12) Uani 1 1 d . . . . .
C23 C 0.3014(5) 0.4329(6) 0.6729(5) 0.0381(12) Uani 1 1 d . . . . .
C21 C 0.1740(5) 0.2565(6) 0.5202(5) 0.0398(13) Uani 1 1 d . . . . .
C25 C 0.3744(6) 0.2436(6) 0.6130(6) 0.0452(14) Uani 1 1 d . . . . .
C31 C 0.1252(6) 0.4130(6) 0.9124(5) 0.0446(14) Uani 1 1 d . . . . .
C7 C 0.6888(6) 0.7165(5) 0.7568(5) 0.0406(13) Uani 1 1 d . . . . .
C32 C 0.1224(6) 0.6386(6) 0.8640(5) 0.0422(13) Uani 1 1 d . . . . .
H32 H 0.121096 0.716044 0.847688 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3935(6) 0.3658(6) 0.6835(5) 0.0418(13) Uani 1 1 d . . . . .
C34 C 0.1607(6) 0.5298(6) 0.9944(5) 0.0452(14) Uani 1 1 d . . . . .
C30 C 0.0898(6) 0.4090(6) 0.8064(5) 0.0408(13) Uani 1 1 d . . . . .
C20 C 0.2644(6) 0.1893(6) 0.5305(6) 0.0454(14) Uani 1 1 d . . . . .
H20 H 0.252190 0.106215 0.481523 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7134(6) 0.9688(6) 0.7546(6) 0.0509(16) Uani 1 1 d . . . . .
H8 H 0.720935 1.055123 0.755441 0.061 Uiso 1 1 calc R U . . .
N3 N 0.5447(7) 0.1193(7) 0.6359(8) 0.081(2) Uani 1 1 d . . . . .
N4 N 0.2361(7) 0.5411(7) 1.1933(5) 0.0710(19) Uani 1 1 d . . . . .
C6 C 0.7867(7) 0.8142(6) 0.8292(5) 0.0538(18) Uani 1 1 d . . . . .
H6 H 0.844514 0.795583 0.880433 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1569(7) 0.6420(7) 0.9697(5) 0.0495(15) Uani 1 1 d . . . . .
H33 H 0.178232 0.721236 1.025923 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2023(7) 0.5348(7) 1.1053(5) 0.0525(16) Uani 1 1 d . . . . .
C5 C 0.8008(7) 0.9405(6) 0.8270(6) 0.0534(17) Uani 1 1 d . . . . .
C3 C 0.4698(7) 0.1748(7) 0.6266(7) 0.0573(18) Uani 1 1 d . . . . .
N1 N 0.9874(8) 1.1267(6) 0.9551(7) 0.091(3) Uani 1 1 d . . . . .
C1 C 0.9047(8) 1.0434(7) 0.8988(7) 0.069(2) Uani 1 1 d . . . . .
Xe1 Xe 0.5423(3) 0.6987(7) 1.0187(3) 0.310(3) Uani 0.624(6) 1 d . U P A 1
Xe2 Xe 0.4946(6) 0.8886(14) 1.0147(5) 0.491(16) Uani 0.376(6) 1 d . U P A 2
H12 H 0.286(5) 0.513(5) 0.402(4) 0.018(12) Uiso 1 1 d . . . . .
H16 H 0.117(6) 0.863(6) 0.462(5) 0.043(17) Uiso 1 1 d . . . . .
H7 H 0.680(6) 0.632(6) 0.763(5) 0.038(16) Uiso 1 1 d . . . . .
H9 H 0.559(6) 0.899(6) 0.630(5) 0.038(16) Uiso 1 1 d . . . . .
H23 H 0.314(5) 0.518(6) 0.723(5) 0.029(14) Uiso 1 1 d . . . . .
H17 H 0.366(6) 0.773(6) 0.732(5) 0.039(16) Uiso 1 1 d . . . . .
H22 H 0.469(7) 0.405(6) 0.731(6) 0.043(17) Uiso 1 1 d . . . . .
H30 H 0.075(5) 0.342(6) 0.747(5) 0.026(14) Uiso 1 1 d . . . . .
H26 H 0.060(6) 0.352(6) 0.339(5) 0.033(15) Uiso 1 1 d . . . . .
H18 H 0.253(6) 0.917(6) 0.781(5) 0.034(15) Uiso 1 1 d . . . . .
H31 H 0.116(6) 0.338(6) 0.922(5) 0.041(17) Uiso 1 1 d . . . . .
H21 H 0.087(6) 0.211(6) 0.463(5) 0.033(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C11 1.390(6) . ?
N5 C13 1.415(6) . ?
N5 C10 1.408(6) . ?
N6 C24 1.432(7) . ?
N6 C27 1.396(6) . ?
N6 C28 1.388(7) . ?
C11 C11 1.381(9) 2_666 ?
C11 C12 1.414(6) 2_666 ?
C13 C14 1.460(7) . ?
C13 C12 1.377(7) . ?
C14 C15 1.415(7) . ?
C14 C17 1.398(8) . ?
C10 C9 1.396(7) . ?
C10 C7 1.401(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(7) . ?
C16 C19 1.392(8) . ?
C16 H16 0.96(7) . ?
C12 H12 0.88(5) . ?
N2 C2 1.144(8) . ?
C19 C2 1.441(7) . ?
C19 C18 1.400(8) . ?
C17 C18 1.389(7) . ?
C17 H17 0.88(7) . ?
C24 C23 1.396(8) . ?
C24 C21 1.380(8) . ?
C27 C27 1.385(10) 2_566 ?
C27 C26 1.401(8) . ?
C28 C29 1.461(8) . ?
C28 C26 1.389(8) 2_566 ?
C29 C32 1.397(8) . ?
C29 C30 1.410(8) . ?
C26 H26 0.92(6) . ?
C9 C8 1.381(8) . ?
C9 H9 1.01(6) . ?
C18 H18 0.94(6) . ?
C23 C22 1.391(8) . ?
C23 H23 0.97(6) . ?
C21 C20 1.376(8) . ?
C21 H21 1.06(6) . ?
C25 C22 1.387(9) . ?
C25 C20 1.399(9) . ?
C25 C3 1.442(8) . ?
C31 C34 1.393(9) . ?
C31 C30 1.375(9) . ?
C31 H31 0.87(7) . ?
C7 C6 1.383(8) . ?
C7 H7 0.95(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(9) . ?
C22 H22 0.91(7) . ?
C34 C33 1.386(9) . ?
C34 C4 1.443(9) . ?
C30 H30 0.89(6) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C8 C5 1.394(9) . ?
N3 C3 1.140(9) . ?
N4 C4 1.139(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.399(9) . ?
C33 H33 0.9500 . ?
C5 C1 1.440(9) . ?
N1 C1 1.150(9) . ?
Xe2 Xe2 2.61(4) 2_677 ?

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
C11 N5 C13 106.4(4) . . ?
C11 N5 C10 122.3(4) . . ?
C10 N5 C13 128.6(4) . . ?
C27 N6 C24 123.4(4) . . ?
C28 N6 C24 127.3(4) . . ?
C28 N6 C27 108.3(4) . . ?
N5 C11 C12 142.5(4) . 2_666 ?
C11 C11 N5 108.7(5) 2_666 . ?
C11 C11 C12 108.8(5) 2_666 2_666 ?
N5 C13 C14 124.2(4) . . ?
C12 C13 N5 109.7(4) . . ?
C12 C13 C14 125.8(4) . . ?
C15 C14 C13 117.8(4) . . ?
C17 C14 C13 123.3(4) . . ?
C17 C14 C15 118.7(5) . . ?
C9 C10 N5 121.3(4) . . ?
C9 C10 C7 120.2(5) . . ?
C7 C10 N5 118.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C19 120.3(5) . . ?
C15 C16 H16 119(4) . . ?
C19 C16 H16 121(4) . . ?
C11 C12 H12 128(3) 2_666 . ?
C13 C12 C11 106.4(4) . 2_666 ?
C13 C12 H12 125(3) . . ?
C16 C19 C2 119.9(5) . . ?
C16 C19 C18 120.1(5) . . ?
C18 C19 C2 120.0(5) . . ?
C14 C17 H17 121(4) . . ?
C18 C17 C14 121.0(5) . . ?
C18 C17 H17 118(4) . . ?
C23 C24 N6 120.1(5) . . ?
C21 C24 N6 119.6(5) . . ?
C21 C24 C23 120.3(5) . . ?
N6 C27 C26 143.4(5) . . ?
C27 C27 N6 106.6(6) 2_566 . ?
C27 C27 C26 110.0(6) 2_566 . ?
N6 C28 C29 122.8(5) . . ?
N6 C28 C26 109.2(5) . 2_566 ?
C26 C28 C29 127.8(5) 2_566 . ?
C32 C29 C28 120.0(5) . . ?
C32 C29 C30 118.4(5) . . ?
C30 C29 C28 121.5(5) . . ?
N2 C2 C19 178.0(7) . . ?
C27 C26 H26 124(4) . . ?
C28 C26 C27 105.9(5) 2_566 . ?
C28 C26 H26 130(4) 2_566 . ?
C10 C9 H9 125(4) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 115(3) . . ?
C19 C18 H18 122(4) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 119(4) . . ?
C24 C23 H23 121(3) . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 119(3) . . ?
C24 C21 H21 120(3) . . ?
C20 C21 C24 120.2(6) . . ?
C20 C21 H21 120(3) . . ?
C22 C25 C20 120.2(5) . . ?
C22 C25 C3 118.7(6) . . ?
C20 C25 C3 121.1(6) . . ?
C34 C31 H31 125(4) . . ?
C30 C31 C34 120.1(6) . . ?
C30 C31 H31 114(4) . . ?
C10 C7 H7 123(4) . . ?
C6 C7 C10 119.6(5) . . ?
C6 C7 H7 118(4) . . ?
C29 C32 H32 119.5 . . ?
C33 C32 C29 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
C23 C22 H22 120(4) . . ?
C25 C22 C23 119.5(6) . . ?
C25 C22 H22 120(4) . . ?
C31 C34 C4 120.2(6) . . ?
C33 C34 C31 120.0(6) . . ?
C33 C34 C4 119.7(6) . . ?
C29 C30 H30 111(4) . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 128(4) . . ?
C21 C20 C25 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C25 C20 H20 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C5 119.9(6) . . ?
C5 C8 H8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
N4 C4 C34 178.7(9) . . ?
C8 C5 C6 120.2(6) . . ?
C8 C5 C1 118.6(6) . . ?
C6 C5 C1 121.2(6) . . ?
N3 C3 C25 179.1(10) . . ?
N1 C1 C5 179.0(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
N5 C13 C14 C15 154.0(5) . . . . ?
N5 C13 C14 C17 -29.5(8) . . . . ?
N5 C13 C12 C11 -0.1(6) . . . 2_666 ?
N5 C10 C9 C8 -173.1(6) . . . . ?
N5 C10 C7 C6 172.9(6) . . . . ?
N6 C24 C23 C22 177.2(5) . . . . ?
N6 C24 C21 C20 -177.0(5) . . . . ?
N6 C27 C26 C28 -179.7(7) . . . 2_566 ?
N6 C28 C29 C32 141.7(6) . . . . ?
N6 C28 C29 C30 -37.5(8) . . . . ?
C11 N5 C13 C14 173.5(4) . . . . ?
C11 N5 C13 C12 -0.4(5) . . . . ?
C11 N5 C10 C9 132.9(5) . . . . ?
C11 N5 C10 C7 -42.0(8) . . . . ?
C13 N5 C11 C11 0.7(7) . . . 2_666 ?
C13 N5 C11 C12 179.5(7) . . . 2_666 ?
C13 N5 C10 C9 -26.1(8) . . . . ?
C13 N5 C10 C7 159.0(5) . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
C13 C14 C17 C18 -179.1(5) . . . . ?
C14 C13 C12 C11 -173.8(5) . . . 2_666 ?
C14 C15 C16 C19 -0.5(8) . . . . ?
C14 C17 C18 C19 1.7(8) . . . . ?
C10 N5 C11 C11 -162.3(5) . . . 2_666 ?
C10 N5 C11 C12 16.4(10) . . . 2_666 ?
C10 N5 C13 C14 -24.9(8) . . . . ?
C10 N5 C13 C12 161.2(5) . . . . ?
C10 C9 C8 C5 0.7(11) . . . . ?
C10 C7 C6 C5 0.1(11) . . . . ?
C15 C14 C17 C18 -2.6(8) . . . . ?
C15 C16 C19 C2 -179.8(5) . . . . ?
C15 C16 C19 C18 -0.5(8) . . . . ?
C16 C19 C18 C17 -0.1(8) . . . . ?
C12 C13 C14 C15 -33.1(7) . . . . ?
C12 C13 C14 C17 143.4(5) . . . . ?
C17 C14 C15 C16 2.0(7) . . . . ?
C24 N6 C27 C27 -168.7(5) . . . 2_566 ?
C24 N6 C27 C26 11.1(11) . . . . ?
C24 N6 C28 C29 -17.7(8) . . . . ?
C24 N6 C28 C26 168.0(5) . . . 2_566 ?
C24 C23 C22 C25 0.5(9) . . . . ?
C24 C21 C20 C25 -1.1(9) . . . . ?
C27 N6 C24 C23 132.1(6) . . . . ?
C27 N6 C24 C21 -48.1(7) . . . . ?
C27 N6 C28 C29 173.8(5) . . . . ?
C27 N6 C28 C26 -0.5(6) . . . 2_566 ?
C27 C27 C26 C28 0.2(8) 2_566 . . 2_566 ?
C28 N6 C24 C23 -34.9(8) . . . . ?
C28 N6 C24 C21 145.0(6) . . . . ?
C28 N6 C27 C27 0.4(7) . . . 2_566 ?
C28 N6 C27 C26 -179.8(8) . . . . ?
C28 C29 C32 C33 -178.2(6) . . . . ?
C28 C29 C30 C31 177.8(6) . . . . ?
C29 C32 C33 C34 0.8(10) . . . . ?
C2 C19 C18 C17 179.2(5) . . . . ?
C26 C28 C29 C32 -45.2(9) 2_566 . . . ?
C26 C28 C29 C30 135.6(6) 2_566 . . . ?
C9 C10 C7 C6 -2.1(10) . . . . ?
C9 C8 C5 C6 -2.8(12) . . . . ?
C9 C8 C5 C1 177.2(8) . . . . ?
C23 C24 C21 C20 2.9(9) . . . . ?
C21 C24 C23 C22 -2.6(8) . . . . ?
C31 C34 C33 C32 -2.2(10) . . . . ?
C7 C10 C9 C8 1.7(9) . . . . ?
C7 C6 C5 C8 2.4(12) . . . . ?
C7 C6 C5 C1 -177.6(8) . . . . ?
C32 C29 C30 C31 -1.4(9) . . . . ?
C22 C25 C20 C21 -1.0(9) . . . . ?
C34 C31 C30 C29 0.0(9) . . . . ?
C30 C29 C32 C33 1.0(9) . . . . ?
C30 C31 C34 C33 1.8(10) . . . . ?
C30 C31 C34 C4 -177.8(6) . . . . ?
C20 C25 C22 C23 1.3(9) . . . . ?
C4 C34 C33 C32 177.3(6) . . . . ?
C3 C25 C22 C23 -178.8(6) . . . . ?
C3 C25 C20 C21 179.1(6) . . . . ?

_olex2_submission_original_sample_id hof-fju-8a+Xe
_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 1.781
_oxdiff_exptl_absorpt_empirical_full_min 0.238
####################################################################### 
# 
# 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_hof8a+kr_auto
_database_code_depnum_ccdc_archive 'CCDC 2286717'
loop_
_audit_author_name
_audit_author_address
'Zhen Yuan'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        hof-fju-8a+Kr
_chemical_formula_moiety         '2(C17 H9 N3), 0.556(Kr)'
_chemical_formula_sum            'C34 H18 Kr0.56 N6'
_chemical_formula_weight         557.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Kr Kr -0.5657 1.4385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9710(3)
_cell_length_b                   11.2013(3)
_cell_length_c                   13.1674(4)
_cell_angle_alpha                105.253(3)
_cell_angle_beta                 98.699(3)
_cell_angle_gamma                102.044(3)
_cell_volume                     1489.89(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7620
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.070
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  22.00   0.50    0.38    --  -45.61  99.00 -26.00  172
  2  ω    -12.00  77.00   0.50    0.38    --   45.61 -99.00-132.00  178
  3  ω   -163.00 -86.00   0.50    1.51    -- -103.82 -99.00-132.00  154
  4  ω   -102.00 -72.00   0.50    1.51    -- -103.82  99.00 -26.00   60
  5  ω     96.00 142.00   0.50    1.51    --  103.82  99.00 -26.00   92
  6  ω     47.00  75.00   0.50    1.51    --  103.82 -99.00-132.00   56
  7  ω    -35.00  24.00   0.50    0.38    --  -45.61  38.00 -30.00  118
  8  ω    -19.00  30.00   0.50    0.38    --  -45.61  19.00  60.00   98
  9  ω    -69.00 -42.00   0.50    0.38    --  -45.61 125.00  90.00   54
 10  ω    -17.00  26.00   0.50    0.38    --   45.61 -19.00-180.00   86
 11  ω     56.00 118.00   0.50    0.38    --   45.61  77.00 -30.00  124
 12  ω     30.00  89.00   0.50    0.38    --   45.61-125.00-150.00  118
 13  ω    -67.00 -31.00   0.50    1.51    -- -103.82  61.00-120.00   72
 14  ω   -173.00 -86.00   0.50    1.51    -- -103.82 -67.00 -98.28  174
 15  ω   -114.00 -89.00   0.50    1.51    -- -103.82 -45.00   0.00   50
 16  ω   -111.00 -35.00   0.50    1.51    -- -103.82 125.00-180.00  152
 17  ω   -126.00-100.00   0.50    1.51    -- -103.82 146.00 -36.21   52
 18  ω   -161.00-133.00   0.50    1.51    -- -103.82 -45.00 -90.00   56
 19  ω   -125.00 -95.00   0.50    1.51    -- -103.82 143.00 125.10   60
 20  ω   -173.00 -93.00   0.50    1.51    -- -103.82 -45.00 -49.32  160
 21  ω   -109.00 -39.00   0.50    1.51    -- -103.82 125.00-120.00  140
 22  ω   -174.00 -88.00   0.50    1.51    -- -103.82 -53.00 -82.18  172
 23  ω   -157.00-132.00   0.50    1.51    -- -103.82 -45.00   0.00   50
 24  ω     37.00 105.00   0.50    1.51    --  103.82 -95.00  90.00  136
 25  ω     32.00  97.00   0.50    1.51    --  103.82 -95.00  30.00  130
 26  ω     34.00  71.00   0.50    1.51    --  103.82 -61.00-150.00   74
 27  ω     32.00  95.00   0.50    1.51    --  103.82 -95.00  60.00  126
 28  ω     68.00 112.00   0.50    1.51    --  103.82-125.00   0.00   88
 29  ω     31.00  99.00   0.50    1.51    --  103.82 -95.00 -30.00  136
 30  ω     66.00  92.00   0.50    1.51    --  103.82-125.00-180.00   52
 31  ω     33.00  74.00   0.50    1.51    --  103.82 -61.00 120.00   82
 32  ω     91.00 175.00   0.50    1.51    --  103.82  45.00 120.00  168
 33  ω     34.00  84.00   0.50    1.51    --  103.82-125.00-150.00  100
 34  ω     42.00  68.00   0.50    1.51    --  103.82 -61.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0330703000
_diffrn_orient_matrix_UB_12      0.1302087000
_diffrn_orient_matrix_UB_13      0.0217835000
_diffrn_orient_matrix_UB_21      0.0088015000
_diffrn_orient_matrix_UB_22      0.0002868000
_diffrn_orient_matrix_UB_23      -0.1156035000
_diffrn_orient_matrix_UB_31      -0.1431007000
_diffrn_orient_matrix_UB_32      -0.0696248000
_diffrn_orient_matrix_UB_33      -0.0400609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4561
_reflns_number_total             5905
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.093
_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)+(0.1471P)²+0.8733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Kr2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C18(H18), C17(H17), C22(H22), C16(H16), C24(H24), C7(H7),
 C23(H23), C21(H21), C9(H9), C33(H33), C27(H27), C30(H30), C8(H8), C6(H6),
 C32(H32), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6 N 0.0932(2) 0.9422(2) 0.08351(18) 0.0413(5) Uani 1 1 d . . . . .
C12 C 0.3600(2) 1.0365(2) -0.0527(2) 0.0346(5) Uani 1 1 d . . . . .
H12 H 0.285272 1.013639 -0.108051 0.042 Uiso 1 1 calc R U . . .
N5 N 0.51414(18) 1.14133(19) 0.10044(16) 0.0344(5) Uani 1 1 d . . . . .
C15 C 0.2442(2) 1.2617(2) -0.0094(2) 0.0384(6) Uani 1 1 d . . . . .
H15 H 0.241452 1.221620 -0.083250 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3982(2) 1.1430(2) 0.0378(2) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.4540(2) 0.9685(2) -0.04658(19) 0.0332(5) Uani 1 1 d . . . . .
C18 C 0.2520(3) 1.3790(3) 0.2066(2) 0.0455(6) Uani 1 1 d . . . . .
H18 H 0.254641 1.419339 0.280357 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3239(2) 1.2344(2) 0.0710(2) 0.0361(5) Uani 1 1 d . . . . .
C17 C 0.3251(2) 1.2935(3) 0.1790(2) 0.0423(6) Uani 1 1 d . . . . .
H17 H 0.376932 1.274706 0.234268 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1744(2) 1.4055(2) 0.1256(2) 0.0426(6) Uani 1 1 d . . . . .
C22 C 0.1744(3) 0.7569(3) 0.0205(3) 0.0490(7) Uani 1 1 d . . . . .
H22 H 0.100199 0.720826 -0.036173 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6046(2) 1.2444(2) 0.1812(2) 0.0407(6) Uani 1 1 d . . . . .
N2 N 0.0320(3) 1.5606(3) 0.1731(3) 0.0619(7) Uani 1 1 d . . . . .
C2 C 0.0965(3) 1.4930(3) 0.1534(3) 0.0493(7) Uani 1 1 d . . . . .
C25 C 0.1905(2) 0.8760(3) 0.0918(2) 0.0424(6) Uani 1 1 d . . . . .
C28 C 0.0566(2) 1.0215(3) 0.1671(2) 0.0432(6) Uani 1 1 d . . . . .
C26 C 0.0345(2) 0.9560(3) -0.0131(2) 0.0394(6) Uani 1 1 d . . . . .
C16 C 0.1700(2) 1.3458(2) 0.0174(2) 0.0416(6) Uani 1 1 d . . . . .
H16 H 0.116223 1.362924 -0.037672 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3019(2) 0.9317(3) 0.1727(2) 0.0455(6) Uani 1 1 d . . . . .
H24 H 0.314268 1.015182 0.220687 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6884(3) 1.2165(3) 0.2562(2) 0.0492(7) Uani 1 1 d . . . . .
H7 H 0.678443 1.130710 0.257714 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3939(3) 0.8658(3) 0.1829(3) 0.0523(7) Uani 1 1 d . . . . .
H23 H 0.469868 0.903646 0.237481 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0907(3) 1.0226(3) 0.2790(2) 0.0466(7) Uani 1 1 d . . . . .
C20 C 0.3741(3) 0.7430(3) 0.1124(3) 0.0560(8) Uani 1 1 d . . . . .
C21 C 0.2643(3) 0.6892(3) 0.0300(3) 0.0535(7) Uani 1 1 d . . . . .
H21 H 0.251836 0.606374 -0.019138 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6167(3) 1.3708(3) 0.1813(2) 0.0478(7) Uani 1 1 d . . . . .
H9 H 0.557392 1.389672 0.131305 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4684(3) 0.6739(4) 0.1246(4) 0.0691(10) Uani 1 1 d . . . . .
C33 C 0.1252(3) 0.9119(3) 0.4112(3) 0.0538(7) Uani 1 1 d . . . . .
H33 H 0.125034 0.834684 0.428425 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0229(2) 1.0863(3) 0.1253(2) 0.0425(6) Uani 1 1 d . . . . .
H27 H -0.061445 1.146743 0.164265 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1225(3) 1.1372(3) 0.3624(3) 0.0522(7) Uani 1 1 d . . . . .
H30 H 0.119985 1.214372 0.345784 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7138(3) 1.4685(3) 0.2532(3) 0.0609(9) Uani 1 1 d . . . . .
H8 H 0.721613 1.554464 0.252974 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7864(3) 1.3141(3) 0.3287(3) 0.0634(10) Uani 1 1 d . . . . .
H6 H 0.844135 1.295549 0.380066 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2009(4) 1.0338(4) 0.6041(3) 0.0626(9) Uani 1 1 d . . . . .
N1 N 0.9859(4) 1.6264(3) 0.4551(4) 0.1057(16) Uani 1 1 d . . . . .
C32 C 0.0901(3) 0.9083(3) 0.3056(3) 0.0495(7) Uani 1 1 d . . . . .
H32 H 0.065183 0.828385 0.250126 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1611(3) 1.0282(3) 0.4928(3) 0.0541(7) Uani 1 1 d . . . . .
N3 N 0.5444(3) 0.6182(4) 0.1343(4) 0.0944(13) Uani 1 1 d . . . . .
C31 C 0.1575(3) 1.1416(3) 0.4679(3) 0.0582(8) Uani 1 1 d . . . . .
H31 H 0.179063 1.220908 0.523745 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8004(3) 1.4404(3) 0.3262(3) 0.0649(10) Uani 1 1 d . . . . .
C1 C 0.9049(4) 1.5432(3) 0.3976(4) 0.0795(13) Uani 1 1 d . . . . .
N4 N 0.2336(4) 1.0399(4) 0.6923(3) 0.0822(10) Uani 1 1 d . . . . .
Kr1 Kr 0.4625(5) 0.8092(12) 0.4839(5) 0.419(8) Uani 0.359(6) 1 d . . . A 1
Kr2 Kr 0.500000 1.500000 0.500000 0.92(4) Uani 0.393(10) 2 d S U . B 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
N6 C25 1.427(3) . ?
N6 C28 1.389(4) . ?
N6 C26 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C12 C11 1.408(3) . ?
N5 C13 1.414(3) . ?
N5 C11 1.391(3) 2_675 ?
N5 C10 1.416(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.407(3) . ?
C15 C16 1.381(4) . ?
C13 C14 1.458(3) . ?
C11 C11 1.376(4) 2_675 ?
C18 H18 0.9500 . ?
C18 C17 1.385(4) . ?
C18 C19 1.397(4) . ?
C14 C17 1.399(4) . ?
C17 H17 0.9500 . ?
C19 C2 1.442(4) . ?
C19 C16 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C25 1.373(4) . ?
C22 C21 1.374(4) . ?
C10 C7 1.387(4) . ?
C10 C9 1.394(4) . ?
N2 C2 1.147(4) . ?
C25 C24 1.398(4) . ?
C28 C29 1.460(4) . ?
C28 C27 1.387(4) . ?
C26 C26 1.370(5) 2_575 ?
C26 C27 1.404(4) 2_575 ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C20 1.394(5) . ?
C29 C30 1.390(4) . ?
C29 C32 1.413(4) . ?
C20 C21 1.396(5) . ?
C20 C3 1.430(4) . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.375(4) . ?
C3 N3 1.152(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.372(4) . ?
C33 C34 1.389(5) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.369(4) . ?
C8 H8 0.9500 . ?
C8 C5 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.399(5) . ?
C4 C34 1.446(5) . ?
C4 N4 1.142(4) . ?
N1 C1 1.145(5) . ?
C32 H32 0.9500 . ?
C34 C31 1.399(5) . ?
C31 H31 0.9500 . ?
C5 C1 1.442(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 N6 C25 127.6(2) . . ?
C28 N6 C26 107.7(2) . . ?
C26 N6 C25 123.8(2) . . ?
C13 C12 H12 126.8 . . ?
C13 C12 C11 106.4(2) . . ?
C11 C12 H12 126.8 . . ?
C13 N5 C10 128.3(2) . . ?
C11 N5 C13 106.76(19) 2_675 . ?
C11 N5 C10 122.10(19) 2_675 . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C12 C13 N5 109.2(2) . . ?
C12 C13 C14 125.7(2) . . ?
N5 C13 C14 124.7(2) . . ?
N5 C11 C12 142.3(2) 2_675 . ?
C11 C11 C12 109.2(3) 2_675 . ?
C11 C11 N5 108.4(2) 2_675 2_675 ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C15 C14 C13 118.5(2) . . ?
C17 C14 C15 118.4(2) . . ?
C17 C14 C13 123.1(2) . . ?
C18 C17 C14 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C14 C17 H17 119.5 . . ?
C18 C19 C2 120.1(3) . . ?
C16 C19 C18 120.2(2) . . ?
C16 C19 C2 119.7(2) . . ?
C25 C22 H22 119.6 . . ?
C25 C22 C21 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C7 C10 N5 118.5(2) . . ?
C7 C10 C9 120.1(2) . . ?
C9 C10 N5 121.3(2) . . ?
N2 C2 C19 178.1(3) . . ?
C22 C25 N6 119.9(2) . . ?
C22 C25 C24 119.8(3) . . ?
C24 C25 N6 120.2(3) . . ?
N6 C28 C29 122.6(2) . . ?
C27 C28 N6 109.5(2) . . ?
C27 C28 C29 127.7(3) . . ?
N6 C26 C27 142.7(3) . 2_575 ?
C26 C26 N6 107.0(3) 2_575 . ?
C26 C26 C27 110.3(3) 2_575 2_575 ?
C15 C16 C19 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C19 C16 H16 120.1 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C10 C7 H7 120.2 . . ?
C6 C7 C10 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C20 119.3(3) . . ?
C20 C23 H23 120.3 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C32 118.4(3) . . ?
C32 C29 C28 121.4(3) . . ?
C23 C20 C21 120.2(3) . . ?
C23 C20 C3 119.2(3) . . ?
C21 C20 C3 120.6(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
N3 C3 C20 179.9(5) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C28 C27 C26 105.5(3) . 2_575 ?
C28 C27 H27 127.2 . . ?
C26 C27 H27 127.2 2_575 . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C5 119.5(3) . . ?
C5 C8 H8 120.2 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
N4 C4 C34 179.0(5) . . ?
C29 C32 H32 119.8 . . ?
C33 C32 C29 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C33 C34 C4 120.7(3) . . ?
C33 C34 C31 120.0(3) . . ?
C31 C34 C4 119.2(3) . . ?
C30 C31 C34 119.5(3) . . ?
C30 C31 H31 120.3 . . ?
C34 C31 H31 120.3 . . ?
C8 C5 C6 120.2(3) . . ?
C8 C5 C1 118.7(3) . . ?
C6 C5 C1 121.2(3) . . ?
N1 C1 C5 178.4(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
N6 C25 C24 C23 177.8(3) . . . . ?
N6 C28 C29 C30 142.0(3) . . . . ?
N6 C28 C29 C32 -39.1(4) . . . . ?
N6 C28 C27 C26 0.2(3) . . . 2_575 ?
C12 C13 C14 C15 -33.9(4) . . . . ?
C12 C13 C14 C17 144.1(3) . . . . ?
N5 C13 C14 C15 154.1(2) . . . . ?
N5 C13 C14 C17 -27.8(4) . . . . ?
N5 C10 C7 C6 173.1(3) . . . . ?
N5 C10 C9 C8 -173.0(3) . . . . ?
C15 C14 C17 C18 -1.4(4) . . . . ?
C13 C12 C11 N5 179.3(3) . . . 2_675 ?
C13 C12 C11 C11 0.9(4) . . . 2_675 ?
C13 N5 C10 C7 159.1(3) . . . . ?
C13 N5 C10 C9 -25.7(4) . . . . ?
C13 C14 C17 C18 -179.4(2) . . . . ?
C11 C12 C13 N5 -0.5(3) . . . . ?
C11 C12 C13 C14 -173.5(2) . . . . ?
C11 N5 C13 C12 -0.1(3) 2_675 . . . ?
C11 N5 C13 C14 173.0(2) 2_675 . . . ?
C11 N5 C10 C7 -42.5(4) 2_675 . . . ?
C11 N5 C10 C9 132.7(3) 2_675 . . . ?
C18 C19 C16 C15 -1.0(4) . . . . ?
C14 C15 C16 C19 0.4(4) . . . . ?
C17 C18 C19 C2 179.2(3) . . . . ?
C17 C18 C19 C16 0.3(4) . . . . ?
C19 C18 C17 C14 0.9(4) . . . . ?
C22 C25 C24 C23 -1.9(4) . . . . ?
C10 N5 C13 C12 160.9(3) . . . . ?
C10 N5 C13 C14 -26.0(4) . . . . ?
C10 C7 C6 C5 0.2(6) . . . . ?
C10 C9 C8 C5 0.0(6) . . . . ?
C2 C19 C16 C15 -179.8(2) . . . . ?
C25 N6 C28 C29 -16.6(4) . . . . ?
C25 N6 C28 C27 168.5(2) . . . . ?
C25 N6 C26 C26 -168.7(3) . . . 2_575 ?
C25 N6 C26 C27 10.0(5) . . . 2_575 ?
C25 C22 C21 C20 -0.8(5) . . . . ?
C25 C24 C23 C20 -0.4(4) . . . . ?
C28 N6 C25 C22 144.6(3) . . . . ?
C28 N6 C25 C24 -35.0(4) . . . . ?
C28 N6 C26 C26 1.0(3) . . . 2_575 ?
C28 N6 C26 C27 179.7(3) . . . 2_575 ?
C28 C29 C30 C31 -178.6(3) . . . . ?
C28 C29 C32 C33 178.5(3) . . . . ?
C26 N6 C25 C22 -47.8(4) . . . . ?
C26 N6 C25 C24 132.5(3) . . . . ?
C26 N6 C28 C29 174.2(2) . . . . ?
C26 N6 C28 C27 -0.7(3) . . . . ?
C16 C15 C14 C13 178.9(2) . . . . ?
C16 C15 C14 C17 0.7(4) . . . . ?
C24 C23 C20 C21 2.1(5) . . . . ?
C24 C23 C20 C3 -178.7(3) . . . . ?
C7 C10 C9 C8 2.1(5) . . . . ?
C7 C6 C5 C8 1.9(6) . . . . ?
C7 C6 C5 C1 -177.2(4) . . . . ?
C23 C20 C21 C22 -1.5(5) . . . . ?
C29 C28 C27 C26 -174.3(3) . . . 2_575 ?
C29 C30 C31 C34 -0.1(5) . . . . ?
C21 C22 C25 N6 -177.1(3) . . . . ?
C21 C22 C25 C24 2.6(4) . . . . ?
C9 C10 C7 C6 -2.1(5) . . . . ?
C9 C8 C5 C6 -2.0(6) . . . . ?
C9 C8 C5 C1 177.2(4) . . . . ?
C3 C20 C21 C22 179.4(3) . . . . ?
C33 C34 C31 C30 -2.2(5) . . . . ?
C27 C28 C29 C30 -44.0(4) . . . . ?
C27 C28 C29 C32 134.8(3) . . . . ?
C30 C29 C32 C33 -2.6(4) . . . . ?
C4 C34 C31 C30 178.6(3) . . . . ?
C32 C29 C30 C31 2.5(5) . . . . ?
C32 C33 C34 C4 -178.7(3) . . . . ?
C32 C33 C34 C31 2.1(5) . . . . ?
C34 C33 C32 C29 0.3(5) . . . . ?

_olex2_submission_original_sample_id hof-fju-8a+Kr
_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.497
