# 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_chenxiaoming_0828_auto
_database_code_depnum_ccdc_archive 'CCDC 2380480'
loop_
_audit_author_name
_audit_author_address
'Yanchun Hou'
;Chongqing University
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 N'
_chemical_formula_sum            'C25 H19 N'
_chemical_formula_weight         333.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.7811(4)
_cell_length_b                   9.7347(4)
_cell_length_c                   13.6565(7)
_cell_angle_alpha                100.211(4)
_cell_angle_beta                 100.569(4)
_cell_angle_gamma                109.946(4)
_cell_volume                     923.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7954
_cell_measurement_temperature    302.34(10)
_cell_measurement_theta_max      76.0600
_cell_measurement_theta_min      5.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86149
_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    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.18
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10212
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.213
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.34(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 112.00   0.50    0.05    --  104.76-125.00 120.00   68
  2  ω     62.00  88.00   0.50    0.05    --   46.68-125.00 -30.00   52
  3  ω     35.00 101.00   0.50    0.05    --  104.76 -94.00 -60.00  132
  4  ω     78.00 112.00   0.50    0.05    --  104.76-125.00 -90.00   68
  5  ω     41.00 111.00   0.50    0.05    --  104.76-125.00-180.00  140
  6  ω     58.00  98.00   0.50    0.05    --  104.76 -94.00   0.00   80
  7  ω     64.00 105.00   0.50    0.05    --  104.76 -94.00 150.00   82
  8  ω     72.00 106.00   0.50    0.05    --  104.76 -77.00  30.00   68
  9  ω     32.00  68.00   0.50    0.05    --  104.76 -77.00  30.00   72
 10  ω     32.00  57.00   0.50    0.05    --  104.76 -61.00   0.00   50
 11  ω     12.00  38.00   0.50    0.05    --   46.68 -32.00-146.00   52
 12  ω     94.00 119.00   0.50    0.05    --  104.76  45.00-150.00   50
 13  ω    141.00 166.00   0.50    0.05    --  104.76  45.00-150.00   50
 14  ω     93.00 119.00   0.50    0.05    --  104.76  32.00  12.00   52
 15  ω    124.00 175.00   0.50    0.05    --  104.76  32.00  12.00  102
 16  ω     99.00 174.00   0.50    0.05    --  104.76  15.00 150.00  150
 17  ω     36.00 120.00   0.50    0.05    --   46.68  32.00  12.00  168
 18  ω    -24.00  29.00   0.50    0.05    --  -46.68  19.00 120.00  106
 19  ω    -67.00 -16.00   0.50    0.05    --  -46.68  77.00   0.00  102
 20  ω     -6.00  22.00   0.50    0.05    --  -46.68  77.00   0.00   56
 21  ω    -35.00   5.00   0.50    0.05    --  -46.68  32.00  12.00   80
 22  ω    -22.00  21.00   0.50    0.05    --  -46.68  37.00 150.00   86
 23  ω    -76.00 -50.00   0.50    0.05    -- -102.00 125.00  60.00   52
 24  ω   -108.00 -79.00   0.50    0.05    -- -102.00 125.00  60.00   58
 25  ω    -87.00 -59.00   0.50    0.05    -- -102.00 125.00 -90.00   56
 26  ω    -69.00 -41.00   0.50    0.05    -- -102.00 135.00-133.99   56
 27  ω   -119.00 -86.00   0.50    0.05    -- -102.00 135.00-133.99   66
 28  ω    -65.00 -30.00   0.50    0.05    -- -102.00  61.00   0.00   70
 29  ω    -56.00 -29.00   0.50    0.05    -- -102.00  77.00  60.00   54
 30  ω   -101.00 -63.00   0.50    0.05    -- -102.00  77.00  60.00   76
 31  ω    -58.00 -32.00   0.50    0.05    -- -102.00  61.00-120.00   52
 32  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00-150.00   76
 33  ω   -102.00 -37.00   0.50    0.05    -- -102.00  77.00 -90.00  130
 34  ω   -168.00 -89.00   0.50    0.05    -- -102.00 -45.00  90.00  158
 35  ω   -124.00 -92.00   0.50    0.05    -- -102.00 -15.00 120.00   64
 36  ω   -148.00-106.00   0.50    0.05    -- -102.00 -30.00 -60.00   84
 37  ω   -114.00 -89.00   0.50    0.05    -- -102.00 -32.00-146.00   50
 38  ω   -174.00-130.00   0.50    0.05    -- -102.00 -32.00-146.00   88
 39  ω   -117.00 -38.00   0.50    0.05    --  -46.68 -32.00-146.00  158
 40  ω   -172.00-135.00   0.50    0.05    -- -102.00 -15.00 120.00   74
;
_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      -0.1145538000
_diffrn_orient_matrix_UB_12      -0.1707370000
_diffrn_orient_matrix_UB_13      -0.0194610000
_diffrn_orient_matrix_UB_21      0.1829893000
_diffrn_orient_matrix_UB_22      -0.0215805000
_diffrn_orient_matrix_UB_23      0.0445582000
_diffrn_orient_matrix_UB_31      -0.0326772000
_diffrn_orient_matrix_UB_32      0.0278111000
_diffrn_orient_matrix_UB_33      0.1084240000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3315
_reflns_number_total             3621
_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-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.060
_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)+(0.0545P)²+0.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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 0.63158(14) 0.32575(13) 0.42991(8) 0.0584(3) Uani 1 1 d . . . . .
C1 C 0.61156(14) 0.66664(12) 0.25025(7) 0.0409(2) Uani 1 1 d . . . . .
C2 C 0.30736(18) 0.68869(17) 0.19901(10) 0.0618(3) Uani 1 1 d . . . . .
H2 H 0.236488 0.748678 0.199161 0.074 Uiso 1 1 calc R U . . .
C3 C 1.2054(2) 1.06254(14) 0.24483(13) 0.0707(4) Uani 1 1 d . . . . .
H3 H 1.308472 1.151545 0.280678 0.085 Uiso 1 1 calc R U . . .
C4 C 0.61968(14) 0.40134(11) 0.18420(7) 0.0404(2) Uani 1 1 d . . . . .
C5 C 0.22264(17) 0.53756(17) 0.14983(10) 0.0620(3) Uani 1 1 d . . . . .
H5 H 0.093570 0.493545 0.117276 0.074 Uiso 1 1 calc R U . . .
C6 C 0.52638(14) 0.51275(12) 0.19837(7) 0.0398(2) Uani 1 1 d . . . . .
C7 C 0.33131(15) 0.45175(14) 0.14928(9) 0.0516(3) Uani 1 1 d . . . . .
H7 H 0.273432 0.349418 0.115108 0.062 Uiso 1 1 calc R U . . .
C8 C 0.68920(14) 0.34544(12) 0.26395(8) 0.0426(2) Uani 1 1 d . . . . .
C9 C 1.08814(19) 0.98160(14) 0.29757(10) 0.0619(3) Uani 1 1 d . . . . .
H9 H 1.113448 1.017377 0.368626 0.074 Uiso 1 1 calc R U . . .
C10 C 0.61151(16) 0.33402(13) 0.08305(8) 0.0509(3) Uani 1 1 d . . . . .
H10 H 0.567540 0.370913 0.029550 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6540(2) 0.3892(2) 0.52915(10) 0.0695(4) Uani 1 1 d . . . . .
H11 H 0.596085 0.327410 0.568139 0.083 Uiso 1 1 calc R U . . .
C12 C 0.71346(14) 0.41695(12) 0.37410(8) 0.0434(2) Uani 1 1 d . . . . .
C13 C 1.01676(16) 0.88145(14) 0.08802(10) 0.0542(3) Uani 1 1 d . . . . .
H13 H 0.991457 0.847222 0.016842 0.065 Uiso 1 1 calc R U . . .
C14 C 0.81945(14) 0.75603(12) 0.30830(8) 0.0431(2) Uani 1 1 d . . . . .
H14 H 0.819968 0.829856 0.367467 0.052 Uiso 1 1 calc R U . . .
C15 C 1.17002(18) 1.01187(14) 0.14020(11) 0.0602(3) Uani 1 1 d . . . . .
H15 H 1.249308 1.065513 0.104865 0.072 Uiso 1 1 calc R U . . .
C16 C 0.93377(14) 0.84821(11) 0.24621(8) 0.0430(2) Uani 1 1 d . . . . .
C17 C 0.6670(2) 0.21442(15) 0.06077(10) 0.0624(3) Uani 1 1 d . . . . .
H17 H 0.661336 0.172096 -0.006967 0.075 Uiso 1 1 calc R U . . .
C18 C 0.92703(14) 0.66557(12) 0.35350(8) 0.0463(3) Uani 1 1 d . . . . .
H18A H 0.945964 0.600566 0.297470 0.056 Uiso 1 1 calc R U . . .
H18B H 1.050943 0.735486 0.396544 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8454(2) 0.62995(16) 0.51994(9) 0.0614(3) Uani 1 1 d . . . . .
H19 H 0.918894 0.731840 0.550809 0.074 Uiso 1 1 calc R U . . .
C20 C 0.82568(15) 0.57009(13) 0.41643(8) 0.0451(2) Uani 1 1 d . . . . .
C21 C 0.7309(2) 0.15778(15) 0.13912(11) 0.0652(3) Uani 1 1 d . . . . .
H21 H 0.766877 0.076190 0.124459 0.078 Uiso 1 1 calc R U . . .
C22 C 0.49812(17) 0.75140(14) 0.24825(9) 0.0531(3) Uani 1 1 d . . . . .
H22 H 0.553650 0.854126 0.281459 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7568(2) 0.5392(2) 0.57681(10) 0.0735(4) Uani 1 1 d . . . . .
H23 H 0.766328 0.578557 0.645715 0.088 Uiso 1 1 calc R U . . .
C24 C 0.89871(15) 0.79976(12) 0.14036(8) 0.0467(2) Uani 1 1 d . . . . .
H24 H 0.795033 0.711558 0.103813 0.056 Uiso 1 1 calc R U . . .
C25 C 0.74125(17) 0.22284(13) 0.23948(9) 0.0550(3) Uani 1 1 d . . . . .
H25 H 0.784006 0.183876 0.292042 0.066 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 C11 1.3385(17) . ?
N1 C12 1.3443(14) . ?
C1 C6 1.3998(15) . ?
C1 C14 1.5255(14) . ?
C1 C22 1.3988(14) . ?
C2 C5 1.370(2) . ?
C2 C22 1.3777(18) . ?
C3 C9 1.3872(19) . ?
C3 C15 1.369(2) . ?
C4 C6 1.5017(14) . ?
C4 C8 1.4034(14) . ?
C4 C10 1.4001(14) . ?
C5 C7 1.3766(17) . ?
C6 C7 1.4059(14) . ?
C8 C12 1.4893(14) . ?
C8 C25 1.3921(15) . ?
C9 C16 1.3874(16) . ?
C10 C17 1.3786(17) . ?
C11 C23 1.368(2) . ?
C12 C20 1.3930(16) . ?
C13 C15 1.3698(18) . ?
C13 C24 1.3896(16) . ?
C14 C16 1.5222(14) . ?
C14 C18 1.5373(14) . ?
C16 C24 1.3828(15) . ?
C17 C21 1.377(2) . ?
C18 C20 1.5021(15) . ?
C19 C20 1.3887(15) . ?
C19 C23 1.372(2) . ?
C21 C25 1.3795(18) . ?

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 N1 C12 117.27(12) . . ?
C6 C1 C14 127.08(9) . . ?
C22 C1 C6 117.95(10) . . ?
C22 C1 C14 114.95(10) . . ?
C5 C2 C22 119.67(11) . . ?
C15 C3 C9 120.23(12) . . ?
C8 C4 C6 123.79(9) . . ?
C10 C4 C6 117.30(9) . . ?
C10 C4 C8 118.25(10) . . ?
C2 C5 C7 119.03(11) . . ?
C1 C6 C4 127.85(9) . . ?
C1 C6 C7 118.18(10) . . ?
C7 C6 C4 113.93(9) . . ?
C5 C7 C6 122.57(12) . . ?
C4 C8 C12 121.49(9) . . ?
C25 C8 C4 119.11(10) . . ?
C25 C8 C12 119.37(9) . . ?
C3 C9 C16 121.17(12) . . ?
C17 C10 C4 121.64(11) . . ?
N1 C11 C23 124.09(12) . . ?
N1 C12 C8 117.00(10) . . ?
N1 C12 C20 122.85(10) . . ?
C20 C12 C8 120.05(9) . . ?
C15 C13 C24 120.67(11) . . ?
C1 C14 C18 116.28(9) . . ?
C16 C14 C1 113.21(8) . . ?
C16 C14 C18 108.93(8) . . ?
C3 C15 C13 119.40(11) . . ?
C9 C16 C14 119.29(10) . . ?
C24 C16 C9 117.81(10) . . ?
C24 C16 C14 122.75(9) . . ?
C21 C17 C10 119.82(11) . . ?
C20 C18 C14 113.22(8) . . ?
C23 C19 C20 120.21(13) . . ?
C12 C20 C18 121.25(9) . . ?
C19 C20 C12 117.47(11) . . ?
C19 C20 C18 121.25(11) . . ?
C17 C21 C25 119.58(11) . . ?
C2 C22 C1 122.58(12) . . ?
C11 C23 C19 118.03(12) . . ?
C16 C24 C13 120.70(10) . . ?
C21 C25 C8 121.57(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 67.4 10.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_20230804-ljw-1
_database_code_depnum_ccdc_archive 'CCDC 2380484'
loop_
_audit_author_name
_audit_author_address
'Yanchun Hou'
;Chongqing University
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 N'
_chemical_formula_sum            'C23 H17 N'
_chemical_formula_weight         307.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H17 N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.70210(10)
_cell_length_b                   7.22330(10)
_cell_length_c                   23.9872(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7610(10)
_cell_angle_gamma                90
_cell_volume                     1675.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5240
_cell_measurement_theta_min      3.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.624
_diffrn_reflns_theta_min         3.698
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  -2.00   1.00    1.00    --    0.00 -77.00 -60.00   52
  2  ω      3.00  30.00   1.00    1.00    --    0.00 -77.00 -60.00   27
  3  ω     18.00  63.00   1.00    1.00    --    0.00  57.00  60.00   45
  4  ω    -18.00   7.00   1.00    1.00    --    0.00  57.00  60.00   25
  5  ω    -12.00  13.00   1.00    1.00    --   54.00 -57.00  90.00   25
  6  ω     16.00 123.00   1.00    1.00    --   54.00  19.00-120.00  107
  7  ω    -11.00  66.00   1.00    1.00    --   54.00 -77.00  60.00   77
  8  ω    -13.00  72.00   1.00    1.00    --   54.00 -57.00 -60.00   85
  9  ω    -18.00  62.00   1.00    1.00    --   54.00 -38.00 150.00   80
 10  ω     23.00  99.00   1.00    1.00    --   54.00-125.00 -60.00   76
 11  ω     25.00  69.00   1.00    1.00    --   54.00 -57.00  90.00   44
 12  ω     38.00  67.00   1.00    1.00    --  108.00-111.00 150.00   29
 13  ω    106.00 147.00   1.00    1.00    --  108.00 178.00-120.00   41
 14  ω     85.00 111.00   1.00    1.00    --  108.00-111.00 150.00   26
 15  ω     57.00  83.00   1.00    1.00    --  108.00 178.00-120.00   26
 16  ω    123.00 149.00   1.00    1.00    --  108.00  50.00 150.00   26
 17  ω     58.00 115.00   1.00    1.00    --  108.00 178.00  90.00   57
 18  ω     84.00 112.00   1.00    1.00    --  108.00-111.00-150.00   28
 19  ω     70.00 105.00   1.00    1.00    --  108.00 -50.00 150.00   35
 20  ω     79.00 113.00   1.00    1.00    --  108.00-111.00   0.00   34
 21  ω     37.00  63.00   1.00    1.00    --  108.00-111.00   0.00   26
 22  ω     87.00 116.00   1.00    1.00    --  108.00  50.00 150.00   29
 23  ω     99.00 129.00   1.00    1.00    --  108.00 -63.00 -60.00   30
 24  ω     63.00  89.00   1.00    1.00    --  108.00 -77.00-180.00   26
 25  ω     93.00 124.00   1.00    1.00    --  108.00 -77.00-180.00   31
 26  ω    123.00 173.00   1.00    1.00    --  108.00  63.00-120.00   50
 27  ω     41.00  81.00   1.00    1.00    --  108.00 -38.00-180.00   40
 28  ω     87.00 177.00   1.00    1.00    --  108.00  50.00  60.00   90
 29  ω     42.00  84.00   1.00    1.00    --  108.00-111.00 120.00   42
 30  ω    101.00 126.00   1.00    1.00    --  108.00 -63.00   0.00   25
 31  ω     79.00 108.00   1.00    1.00    --  108.00  77.00 -30.00   29
 32  ω     71.00  96.00   1.00    1.00    --  108.00-111.00  60.00   25
 33  ω    101.00 151.00   1.00    1.00    --  108.00 111.00   0.00   50
 34  ω     40.00 129.00   1.00    1.00    --  108.00 -63.00 -90.00   89
 35  ω    151.00 176.00   1.00    1.00    --  108.00  63.00  90.00   25
 36  ω    117.00 177.00   1.00    1.00    --  108.00  77.00 -30.00   60
 37  ω     75.00 100.00   1.00    1.00    --  108.00-111.00  30.00   25
 38  ω     90.00 118.00   1.00    1.00    --  108.00  63.00-120.00   28
 39  ω     87.00 124.00   1.00    1.00    --  108.00  63.00  90.00   37
 40  ω     81.00 107.00   1.00    1.00    --  108.00-109.00 -73.00   26
 41  ω     36.00  62.00   1.00    1.00    --  108.00 -17.00  83.00   26
 42  ω     91.00 173.00   1.00    1.00    --  108.00  50.00 120.00   82
 43  ω    103.00 146.00   1.00    1.00    --  108.00 111.00-180.00   43
 44  ω     76.00 112.00   1.00    1.00    --  108.00-111.00  90.00   36
 45  ω    115.00 140.00   1.00    1.00    --  108.00 111.00  30.00   25
 46  ω    129.00 155.00   1.00    1.00    --  108.00 111.00 150.00   26
 47  ω     40.00  79.00   1.00    1.00    --  108.00-111.00-150.00   39
 48  ω     97.00 123.00   1.00    1.00    --  108.00 -63.00 -30.00   26
 49  ω     98.00 139.00   1.00    1.00    --  108.00 178.00   0.00   41
 50  ω     66.00 100.00   1.00    1.00    --  108.00 178.00  30.00   34
 51  ω     59.00  85.00   1.00    1.00    --  108.00 -25.00-120.00   26
 52  ω    114.00 140.00   1.00    1.00    --  108.00  38.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639129000
_diffrn_orient_matrix_UB_12      0.1875373000
_diffrn_orient_matrix_UB_13      -0.0143485000
_diffrn_orient_matrix_UB_21      0.1443405000
_diffrn_orient_matrix_UB_22      -0.0900616000
_diffrn_orient_matrix_UB_23      0.0028143000
_diffrn_orient_matrix_UB_31      -0.0217803000
_diffrn_orient_matrix_UB_32      -0.0469192000
_diffrn_orient_matrix_UB_33      -0.0627643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2896
_reflns_number_total             3207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.171
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.0075(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.042
_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)+(0.0496P)²+0.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C004(H004)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00C(H00D), C00D(H00E), C00E(H00F), C00F(H00G), C00G(H00H),
 C00H(H00I), C00I(H00J), C00J(H00K), C00K(H00L), C00L(H00M), C00M(H00N),
 C00N(H00O), C00O(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.30827(11) 0.19523(14) 0.54044(4) 0.0565(3) Uani 1 1 d . . . . .
C002 C 0.55935(10) 0.40945(14) 0.64462(4) 0.0408(2) Uani 1 1 d . . . . .
C003 C 0.50661(11) 0.30223(14) 0.59673(4) 0.0422(2) Uani 1 1 d . . . . .
C004 C 0.41095(11) 0.70970(14) 0.62543(4) 0.0430(2) Uani 1 1 d . . . . .
H004 H 0.439114 0.837246 0.634441 0.052 Uiso 1 1 calc R U . . .
C005 C 0.26086(11) 0.69645(15) 0.63908(4) 0.0442(3) Uani 1 1 d . . . . .
C006 C 0.51142(10) 0.58839(15) 0.66069(4) 0.0423(2) Uani 1 1 d . . . . .
C007 C 0.66965(11) 0.32787(16) 0.68019(5) 0.0456(3) Uani 1 1 d . . . . .
C008 C 0.38176(11) 0.34583(15) 0.55798(4) 0.0443(3) Uani 1 1 d . . . . .
C009 C 0.42335(12) 0.68889(15) 0.56205(5) 0.0475(3) Uani 1 1 d . . . . .
H00A H 0.386843 0.798974 0.542937 0.057 Uiso 1 1 calc R U . . .
H00B H 0.520151 0.677819 0.555204 0.057 Uiso 1 1 calc R U . . .
C00A C 0.34681(11) 0.52343(16) 0.53894(4) 0.0462(3) Uani 1 1 d . . . . .
C00B C 0.57063(12) 0.13725(15) 0.58527(5) 0.0507(3) Uani 1 1 d . . . . .
H00C H 0.538376 0.071433 0.553505 0.061 Uiso 1 1 calc R U . . .
C00C C 0.56559(13) 0.66582(17) 0.71025(5) 0.0525(3) Uani 1 1 d . . . . .
H00D H 0.532777 0.780735 0.720584 0.063 Uiso 1 1 calc R U . . .
C00D C 0.72109(12) 0.41570(18) 0.73025(5) 0.0526(3) Uani 1 1 d . . . . .
H00E H 0.792238 0.360679 0.752792 0.063 Uiso 1 1 calc R U . . .
C00E C 0.17435(12) 0.84629(18) 0.62632(5) 0.0534(3) Uani 1 1 d . . . . .
H00F H 0.208684 0.950022 0.609144 0.064 Uiso 1 1 calc R U . . .
C00F C 0.72818(12) 0.15652(17) 0.66622(5) 0.0553(3) Uani 1 1 d . . . . .
H00G H 0.799673 0.106194 0.689667 0.066 Uiso 1 1 calc R U . . .
C00G C 0.66781(13) 0.57918(19) 0.74573(5) 0.0578(3) Uani 1 1 d . . . . .
H00H H 0.698823 0.633466 0.779630 0.069 Uiso 1 1 calc R U . . .
C00H C 0.20672(13) 0.54407(19) 0.66389(6) 0.0598(3) Uani 1 1 d . . . . .
H00I H 0.262526 0.441696 0.672603 0.072 Uiso 1 1 calc R U . . .
C00I C 0.68173(13) 0.06487(17) 0.61929(6) 0.0571(3) Uani 1 1 d . . . . .
H00J H 0.723250 -0.045386 0.609699 0.068 Uiso 1 1 calc R U . . .
C00J C 0.23381(14) 0.5419(2) 0.49998(5) 0.0603(3) Uani 1 1 d . . . . .
H00K H 0.208542 0.658385 0.486171 0.072 Uiso 1 1 calc R U . . .
C00K C 0.19945(15) 0.2196(2) 0.50340(6) 0.0674(4) Uani 1 1 d . . . . .
H00L H 0.148046 0.116053 0.491611 0.081 Uiso 1 1 calc R U . . .
C00L C 0.03802(14) 0.8433(2) 0.63879(6) 0.0700(4) Uani 1 1 d . . . . .
H00M H -0.018364 0.945140 0.630152 0.084 Uiso 1 1 calc R U . . .
C00M C 0.15892(15) 0.3888(2) 0.48166(6) 0.0709(4) Uani 1 1 d . . . . .
H00N H 0.083269 0.399448 0.455396 0.085 Uiso 1 1 calc R U . . .
C00N C 0.06865(15) 0.5423(2) 0.67603(7) 0.0755(4) Uani 1 1 d . . . . .
H00O H 0.033058 0.438390 0.692664 0.091 Uiso 1 1 calc R U . . .
C00O C -0.01492(14) 0.6915(3) 0.66377(7) 0.0774(5) Uani 1 1 d . . . . .
H00P H -0.106692 0.690107 0.672297 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C008 1.3487(15) . ?
N001 C00K 1.3340(17) . ?
C002 C003 1.4435(15) . ?
C002 C006 1.4370(15) . ?
C002 C007 1.4383(15) . ?
C003 C008 1.4979(15) . ?
C003 C00B 1.3820(15) . ?
C004 H004 0.9800 . ?
C004 C005 1.5219(14) . ?
C004 C006 1.5153(15) . ?
C004 C009 1.5424(15) . ?
C005 C00E 1.3881(16) . ?
C005 C00H 1.3760(17) . ?
C006 C00C 1.3779(16) . ?
C007 C00D 1.4121(16) . ?
C007 C00F 1.4136(17) . ?
C008 C00A 1.3941(15) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00A 1.4896(16) . ?
C00A C00J 1.3866(17) . ?
C00B H00C 0.9300 . ?
C00B C00I 1.3983(17) . ?
C00C H00D 0.9300 . ?
C00C C00G 1.3999(18) . ?
C00D H00E 0.9300 . ?
C00D C00G 1.3533(19) . ?
C00E H00F 0.9300 . ?
C00E C00L 1.3803(18) . ?
C00F H00G 0.9300 . ?
C00F C00I 1.3506(18) . ?
C00G H00H 0.9300 . ?
C00H H00I 0.9300 . ?
C00H C00N 1.3943(18) . ?
C00I H00J 0.9300 . ?
C00J H00K 0.9300 . ?
C00J C00M 1.375(2) . ?
C00K H00L 0.9300 . ?
C00K C00M 1.373(2) . ?
C00L H00M 0.9300 . ?
C00L C00O 1.369(2) . ?
C00M H00N 0.9300 . ?
C00N H00O 0.9300 . ?
C00N C00O 1.366(2) . ?
C00O H00P 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00K N001 C008 118.03(11) . . ?
C006 C002 C003 126.50(9) . . ?
C006 C002 C007 116.80(10) . . ?
C007 C002 C003 116.70(10) . . ?
C002 C003 C008 126.59(9) . . ?
C00B C003 C002 119.05(10) . . ?
C00B C003 C008 114.29(10) . . ?
C005 C004 H004 105.4 . . ?
C005 C004 C009 111.12(9) . . ?
C006 C004 H004 105.4 . . ?
C006 C004 C005 115.23(8) . . ?
C006 C004 C009 113.24(9) . . ?
C009 C004 H004 105.4 . . ?
C00E C005 C004 118.38(10) . . ?
C00H C005 C004 123.35(10) . . ?
C00H C005 C00E 118.27(11) . . ?
C002 C006 C004 125.30(9) . . ?
C00C C006 C002 119.19(10) . . ?
C00C C006 C004 115.37(10) . . ?
C00D C007 C002 120.89(10) . . ?
C00D C007 C00F 118.32(10) . . ?
C00F C007 C002 120.79(10) . . ?
N001 C008 C003 113.79(10) . . ?
N001 C008 C00A 122.15(10) . . ?
C00A C008 C003 123.98(10) . . ?
C004 C009 H00A 109.3 . . ?
C004 C009 H00B 109.3 . . ?
H00A C009 H00B 108.0 . . ?
C00A C009 C004 111.57(9) . . ?
C00A C009 H00A 109.3 . . ?
C00A C009 H00B 109.3 . . ?
C008 C00A C009 121.08(10) . . ?
C00J C00A C008 117.79(11) . . ?
C00J C00A C009 121.04(11) . . ?
C003 C00B H00C 118.5 . . ?
C003 C00B C00I 122.94(11) . . ?
C00I C00B H00C 118.5 . . ?
C006 C00C H00D 118.5 . . ?
C006 C00C C00G 122.91(11) . . ?
C00G C00C H00D 118.5 . . ?
C007 C00D H00E 119.7 . . ?
C00G C00D C007 120.62(11) . . ?
C00G C00D H00E 119.7 . . ?
C005 C00E H00F 119.6 . . ?
C00L C00E C005 120.84(12) . . ?
C00L C00E H00F 119.6 . . ?
C007 C00F H00G 119.5 . . ?
C00I C00F C007 120.92(11) . . ?
C00I C00F H00G 119.5 . . ?
C00C C00G H00H 120.3 . . ?
C00D C00G C00C 119.39(11) . . ?
C00D C00G H00H 120.3 . . ?
C005 C00H H00I 119.8 . . ?
C005 C00H C00N 120.36(13) . . ?
C00N C00H H00I 119.8 . . ?
C00B C00I H00J 120.3 . . ?
C00F C00I C00B 119.40(11) . . ?
C00F C00I H00J 120.3 . . ?
C00A C00J H00K 119.8 . . ?
C00M C00J C00A 120.36(13) . . ?
C00M C00J H00K 119.8 . . ?
N001 C00K H00L 118.1 . . ?
N001 C00K C00M 123.80(13) . . ?
C00M C00K H00L 118.1 . . ?
C00E C00L H00M 119.7 . . ?
C00O C00L C00E 120.57(14) . . ?
C00O C00L H00M 119.7 . . ?
C00J C00M H00N 121.1 . . ?
C00K C00M C00J 117.85(12) . . ?
C00K C00M H00N 121.1 . . ?
C00H C00N H00O 119.6 . . ?
C00O C00N C00H 120.75(14) . . ?
C00O C00N H00O 119.6 . . ?
C00L C00O H00P 120.4 . . ?
C00N C00O C00L 119.22(12) . . ?
C00N C00O H00P 120.4 . . ?

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
N001 C008 C00A C009 175.49(10) . . . . ?
N001 C008 C00A C00J -1.14(16) . . . . ?
N001 C00K C00M C00J -1.1(2) . . . . ?
C002 C003 C008 N001 -142.63(11) . . . . ?
C002 C003 C008 C00A 40.58(16) . . . . ?
C002 C003 C00B C00I 2.54(17) . . . . ?
C002 C006 C00C C00G 1.07(17) . . . . ?
C002 C007 C00D C00G -0.23(17) . . . . ?
C002 C007 C00F C00I -0.25(18) . . . . ?
C003 C002 C006 C004 -9.69(16) . . . . ?
C003 C002 C006 C00C 174.82(10) . . . . ?
C003 C002 C007 C00D -175.25(9) . . . . ?
C003 C002 C007 C00F 3.98(15) . . . . ?
C003 C008 C00A C009 -7.98(16) . . . . ?
C003 C008 C00A C00J 175.40(10) . . . . ?
C003 C00B C00I C00F 1.36(19) . . . . ?
C004 C005 C00E C00L -178.71(11) . . . . ?
C004 C005 C00H C00N 179.00(12) . . . . ?
C004 C006 C00C C00G -174.86(11) . . . . ?
C004 C009 C00A C008 -60.99(13) . . . . ?
C004 C009 C00A C00J 115.53(12) . . . . ?
C005 C004 C006 C002 97.12(12) . . . . ?
C005 C004 C006 C00C -87.23(12) . . . . ?
C005 C004 C009 C00A -49.86(12) . . . . ?
C005 C00E C00L C00O -0.4(2) . . . . ?
C005 C00H C00N C00O -0.3(2) . . . . ?
C006 C002 C003 C008 -7.34(16) . . . . ?
C006 C002 C003 C00B 175.85(10) . . . . ?
C006 C002 C007 C00D 3.97(15) . . . . ?
C006 C002 C007 C00F -176.80(10) . . . . ?
C006 C004 C005 C00E 154.86(10) . . . . ?
C006 C004 C005 C00H -24.56(15) . . . . ?
C006 C004 C009 C00A 81.68(11) . . . . ?
C006 C00C C00G C00D 2.83(19) . . . . ?
C007 C002 C003 C008 171.79(9) . . . . ?
C007 C002 C003 C00B -5.02(14) . . . . ?
C007 C002 C006 C004 171.19(9) . . . . ?
C007 C002 C006 C00C -4.31(14) . . . . ?
C007 C00D C00G C00C -3.20(19) . . . . ?
C007 C00F C00I C00B -2.50(19) . . . . ?
C008 N001 C00K C00M 0.8(2) . . . . ?
C008 C003 C00B C00I -174.65(11) . . . . ?
C008 C00A C00J C00M 0.72(18) . . . . ?
C009 C004 C005 C00E -74.63(12) . . . . ?
C009 C004 C005 C00H 105.95(12) . . . . ?
C009 C004 C006 C002 -32.36(14) . . . . ?
C009 C004 C006 C00C 143.29(10) . . . . ?
C009 C00A C00J C00M -175.91(12) . . . . ?
C00A C00J C00M C00K 0.4(2) . . . . ?
C00B C003 C008 N001 34.31(13) . . . . ?
C00B C003 C008 C00A -142.48(11) . . . . ?
C00D C007 C00F C00I 179.00(12) . . . . ?
C00E C005 C00H C00N -0.42(19) . . . . ?
C00E C00L C00O C00N -0.3(2) . . . . ?
C00F C007 C00D C00G -179.47(11) . . . . ?
C00H C005 C00E C00L 0.74(18) . . . . ?
C00H C00N C00O C00L 0.6(2) . . . . ?
C00K N001 C008 C003 -176.44(11) . . . . ?
C00K N001 C008 C00A 0.42(17) . . . . ?


_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 1.595
_oxdiff_exptl_absorpt_empirical_full_min 0.837
