# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_exp_7760
_audit_block_doi                 10.5517/ccdc.csd.cc249jss
_database_code_depnum_ccdc_archive 'CCDC 1975375'
loop_
_audit_author_name
_audit_author_address
'Tiebo Xiao'
;Kunming University of Science and Technology
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
4-benzyl-3-(p-tolyl)-[1,2,3]triazolo[1,5-a]quinoline
_chemical_formula_moiety         'C24 H19 N3'
_chemical_formula_sum            'C24 H19 N3'
_chemical_formula_weight         349.42
_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 0.0033 0.0016 '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 0.0061 0.0033 '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                   18.4957(13)
_cell_length_b                   7.8032(5)
_cell_length_c                   25.760(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.571(7)
_cell_angle_gamma                90
_cell_volume                     3714.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6830
_cell_measurement_theta_min      2.9340
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.60   0.00   0.70    7.50    --  -16.28 -57.00-120.00   38
  2  ω    -88.00   2.30   0.70    7.50    --  -16.28 -19.00 -30.00  129
  3  ω    -12.00  20.90   0.70    7.50    --  -16.28 -99.00  90.00   47
  4  ω    -10.00  48.10   0.70    7.50    --  -16.28  38.00 120.00   83
  5  ω     38.00  87.00   0.70    7.50    --   15.65 178.00 -90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0337688000
_diffrn_orient_matrix_UB_12      -0.0331279000
_diffrn_orient_matrix_UB_13      0.0095206000
_diffrn_orient_matrix_UB_21      -0.0110483000
_diffrn_orient_matrix_UB_22      0.0095757000
_diffrn_orient_matrix_UB_23      0.0258629000
_diffrn_orient_matrix_UB_31      -0.0145703000
_diffrn_orient_matrix_UB_32      -0.0840386000
_diffrn_orient_matrix_UB_33      -0.0008132000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3860
_reflns_number_total             7966
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.006
_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)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C42(H42a,H42b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C16(H16), C2(H2), C20(H20), C40(H40), C31(H31), C36(H36),
 C15(H15), C13(H13), C37(H37), C39(H39), C3(H3), C5(H5), C24(H24), C44(H44),
 C4(H4), C48(H48), C21(H21), C29(H29), C26(H26), C22(H22), C23(H23), C45(H45),
 C28(H28), C27(H27), C47(H47), C46(H46)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C41(H41a,H41b,H41c)
;
_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 -0.03305(9) 0.5655(2) 0.57788(7) 0.0471(5) Uani 1 1 d . . . . .
N4 N 0.46352(10) 0.5073(2) 0.57417(8) 0.0575(5) Uani 1 1 d . . . . .
N2 N -0.03469(10) 0.7387(2) 0.58010(8) 0.0584(5) Uani 1 1 d . . . . .
N3 N 0.00309(11) 0.7820(2) 0.62272(8) 0.0584(5) Uani 1 1 d . . . . .
N5 N 0.45868(11) 0.3340(3) 0.57473(9) 0.0701(6) Uani 1 1 d . . . . .
N6 N 0.49496(11) 0.2833(2) 0.61729(9) 0.0682(6) Uani 1 1 d . . . . .
C9 C 0.00687(11) 0.4964(3) 0.61919(8) 0.0439(5) Uani 1 1 d . . . . .
C8 C 0.01691(11) 0.3135(3) 0.62047(9) 0.0473(5) Uani 1 1 d . . . . .
C11 C 0.06823(11) 0.6572(3) 0.69847(9) 0.0489(6) Uani 1 1 d . . . . .
C1 C -0.07197(11) 0.4715(3) 0.53973(8) 0.0469(5) Uani 1 1 d . . . . .
C10 C 0.02824(11) 0.6393(3) 0.64805(9) 0.0500(6) Uani 1 1 d . . . . .
C19 C 0.14672(12) 0.2340(3) 0.64081(9) 0.0526(6) Uani 1 1 d . . . . .
C18 C 0.06991(12) 0.2302(3) 0.65870(9) 0.0520(6) Uani 1 1 d . . . . .
H18A H 0.055570 0.112122 0.663914 0.062 Uiso 1 1 calc R . . . .
H18B H 0.068218 0.288797 0.691841 0.062 Uiso 1 1 calc R . . . .
C12 C 0.05052(12) 0.5624(3) 0.74192(9) 0.0554(6) Uani 1 1 d . . . . .
H12 H 0.012186 0.485326 0.739307 0.066 Uiso 1 1 calc R . . . .
C6 C -0.06590(12) 0.2935(3) 0.54347(9) 0.0507(6) Uani 1 1 d . . . . .
C33 C 0.50483(12) 0.5676(3) 0.61562(10) 0.0533(6) Uani 1 1 d . . . . .
C7 C -0.01971(12) 0.2203(3) 0.58379(9) 0.0535(6) Uani 1 1 d . . . . .
H7 H -0.014671 0.101714 0.584733 0.064 Uiso 1 1 calc R . . . .
C43 C 0.65016(13) 0.7775(3) 0.65159(10) 0.0568(6) Uani 1 1 d . . . . .
C32 C 0.51937(12) 0.7487(3) 0.61837(10) 0.0542(6) Uani 1 1 d . . . . .
C16 C 0.12409(12) 0.7752(3) 0.70458(10) 0.0581(6) Uani 1 1 d . . . . .
H16 H 0.136533 0.841956 0.676430 0.070 Uiso 1 1 calc R . . . .
C2 C -0.11479(12) 0.5500(3) 0.50091(9) 0.0590(6) Uani 1 1 d . . . . .
H2 H -0.117083 0.668882 0.498782 0.071 Uiso 1 1 calc R . . . .
C34 C 0.52323(12) 0.4210(3) 0.64353(10) 0.0570(6) Uani 1 1 d . . . . .
C20 C 0.16422(13) 0.1436(3) 0.59695(10) 0.0616(7) Uani 1 1 d . . . . .
H20 H 0.128291 0.082114 0.578699 0.074 Uiso 1 1 calc R . . . .
C35 C 0.56309(12) 0.3942(3) 0.69372(10) 0.0578(6) Uani 1 1 d . . . . .
C40 C 0.54660(13) 0.4830(3) 0.73826(11) 0.0640(7) Uani 1 1 d . . . . .
H40 H 0.509851 0.564471 0.736657 0.077 Uiso 1 1 calc R . . . .
C31 C 0.48635(13) 0.8497(3) 0.58187(10) 0.0617(7) Uani 1 1 d . . . . .
H31 H 0.495441 0.966926 0.583133 0.074 Uiso 1 1 calc R . . . .
C42 C 0.57156(12) 0.8203(3) 0.65903(10) 0.0604(7) Uani 1 1 d . . . . .
H42A H 0.558451 0.777652 0.692708 0.072 Uiso 1 1 calc R . . . .
H42B H 0.566356 0.943958 0.659496 0.072 Uiso 1 1 calc R . . . .
C36 C 0.61663(12) 0.2686(3) 0.69823(11) 0.0631(7) Uani 1 1 d . . . . .
H36 H 0.628345 0.205483 0.669156 0.076 Uiso 1 1 calc R . . . .
C15 C 0.16134(13) 0.7951(3) 0.75162(11) 0.0669(7) Uani 1 1 d . . . . .
H15 H 0.197965 0.876584 0.754803 0.080 Uiso 1 1 calc R . . . .
C13 C 0.08880(13) 0.5809(3) 0.78866(10) 0.0631(7) Uani 1 1 d . . . . .
H13 H 0.076345 0.514599 0.816906 0.076 Uiso 1 1 calc R . . . .
C25 C 0.42735(13) 0.6087(3) 0.53652(10) 0.0610(7) Uani 1 1 d . . . . .
C37 C 0.65218(13) 0.2373(3) 0.74514(12) 0.0683(7) Uani 1 1 d . . . . .
H37 H 0.687423 0.152228 0.747114 0.082 Uiso 1 1 calc R . . . .
C39 C 0.58380(14) 0.4525(3) 0.78483(11) 0.0687(7) Uani 1 1 d . . . . .
H39 H 0.572753 0.516986 0.813786 0.082 Uiso 1 1 calc R . . . .
C30 C 0.43796(13) 0.7856(3) 0.54123(10) 0.0622(7) Uani 1 1 d . . . . .
C14 C 0.14547(13) 0.6962(3) 0.79444(10) 0.0644(7) Uani 1 1 d . . . . .
C3 C -0.15342(13) 0.4509(3) 0.46592(10) 0.0689(7) Uani 1 1 d . . . . .
H3 H -0.182744 0.502358 0.440123 0.083 Uiso 1 1 calc R . . . .
C38 C 0.63742(14) 0.3280(3) 0.78975(11) 0.0666(7) Uani 1 1 d . . . . .
C5 C -0.10615(14) 0.1969(3) 0.50673(10) 0.0682(7) Uani 1 1 d . . . . .
H5 H -0.103714 0.077976 0.508103 0.082 Uiso 1 1 calc R . . . .
C24 C 0.20117(16) 0.3229(3) 0.66753(12) 0.0766(8) Uani 1 1 d . . . . .
H24 H 0.190692 0.385208 0.697036 0.092 Uiso 1 1 calc R . . . .
C44 C 0.69645(16) 0.7490(3) 0.69399(12) 0.0796(8) Uani 1 1 d . . . . .
H44 H 0.678353 0.750161 0.727096 0.096 Uiso 1 1 calc R . . . .
C4 C -0.14912(14) 0.2737(4) 0.46871(11) 0.0748(8) Uani 1 1 d . . . . .
H4 H -0.175464 0.206775 0.444731 0.090 Uiso 1 1 calc R . . . .
C48 C 0.67829(15) 0.7711(3) 0.60337(12) 0.0781(8) Uani 1 1 d . . . . .
H48 H 0.647884 0.788709 0.574114 0.094 Uiso 1 1 calc R . . . .
C21 C 0.23368(15) 0.1426(4) 0.57961(12) 0.0825(9) Uani 1 1 d . . . . .
H21 H 0.244157 0.082709 0.549642 0.099 Uiso 1 1 calc R . . . .
C29 C 0.40070(16) 0.8903(4) 0.50541(12) 0.0818(8) Uani 1 1 d . . . . .
H29 H 0.406992 1.008406 0.507240 0.098 Uiso 1 1 calc R . . . .
C26 C 0.38132(15) 0.5391(4) 0.49811(11) 0.0793(8) Uani 1 1 d . . . . .
H26 H 0.374703 0.421109 0.495892 0.095 Uiso 1 1 calc R . . . .
C17 C 0.18802(15) 0.7134(4) 0.84573(11) 0.0948(10) Uani 1 1 d . . . . .
H17A H 0.234691 0.661082 0.843024 0.142 Uiso 1 1 calc GR . . . .
H17B H 0.162393 0.657342 0.872525 0.142 Uiso 1 1 calc GR . . . .
H17C H 0.193988 0.832489 0.854174 0.142 Uiso 1 1 calc GR . . . .
C22 C 0.28716(16) 0.2303(4) 0.60687(16) 0.0978(11) Uani 1 1 d . . . . .
H22 H 0.334234 0.229037 0.595605 0.117 Uiso 1 1 calc R . . . .
C23 C 0.27143(18) 0.3201(4) 0.65071(16) 0.0961(11) Uani 1 1 d . . . . .
H23 H 0.307872 0.379109 0.669205 0.115 Uiso 1 1 calc R . . . .
C45 C 0.76938(18) 0.7185(4) 0.68842(17) 0.1006(11) Uani 1 1 d . . . . .
H45 H 0.799829 0.700059 0.717603 0.121 Uiso 1 1 calc R . . . .
C41 C 0.67775(16) 0.2940(4) 0.84046(12) 0.0936(9) Uani 1 1 d . . . . .
H41A H 0.660163 0.190085 0.855346 0.140 Uiso 1 1 calc GR . . . .
H41B H 0.670477 0.387677 0.863819 0.140 Uiso 1 1 calc GR . . . .
H41C H 0.728440 0.282490 0.834705 0.140 Uiso 1 1 calc GR . . . .
C28 C 0.35459(17) 0.8220(5) 0.46724(13) 0.0948(10) Uani 1 1 d . . . . .
H28 H 0.329450 0.893961 0.444010 0.114 Uiso 1 1 calc R . . . .
C27 C 0.34576(17) 0.6462(5) 0.46352(12) 0.0941(10) Uani 1 1 d . . . . .
H27 H 0.315405 0.600441 0.437298 0.113 Uiso 1 1 calc R . . . .
C47 C 0.75124(19) 0.7390(4) 0.59721(16) 0.1087(12) Uani 1 1 d . . . . .
H47 H 0.769197 0.733509 0.564101 0.130 Uiso 1 1 calc R . . . .
C46 C 0.79659(19) 0.7156(5) 0.64005(19) 0.1109(13) Uani 1 1 d . . . . .
H46 H 0.845778 0.697698 0.636217 0.133 Uiso 1 1 calc R . . . .


_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 N2 1.354(2) . ?
N1 C9 1.377(2) . ?
N1 C1 1.400(3) . ?
N4 N5 1.355(2) . ?
N4 C33 1.368(3) . ?
N4 C25 1.399(3) . ?
N2 N3 1.319(2) . ?
N3 C10 1.362(3) . ?
N5 N6 1.320(3) . ?
N6 C34 1.362(3) . ?
C9 C8 1.440(3) . ?
C9 C10 1.388(3) . ?
C8 C18 1.505(3) . ?
C8 C7 1.350(3) . ?
C11 C10 1.472(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.387(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.390(3) . ?
C19 C18 1.513(3) . ?
C19 C20 1.382(3) . ?
C19 C24 1.381(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(3) . ?
C6 C7 1.434(3) . ?
C6 C5 1.398(3) . ?
C33 C32 1.440(3) . ?
C33 C34 1.385(3) . ?
C7 H7 0.9300 . ?
C43 C42 1.512(3) . ?
C43 C44 1.375(3) . ?
C43 C48 1.369(3) . ?
C32 C31 1.352(3) . ?
C32 C42 1.500(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(3) . ?
C34 C35 1.474(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C35 C40 1.386(3) . ?
C35 C36 1.394(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.377(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.437(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C37 1.372(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C25 C30 1.399(3) . ?
C25 C26 1.387(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.390(3) . ?
C30 C29 1.392(3) . ?
C14 C17 1.513(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C38 C41 1.499(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C4 H4 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.388(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.365(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.384(4) . ?
C27 H27 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.368(4) . ?
C46 H46 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
N2 N1 C9 111.74(17) . . ?
N2 N1 C1 122.78(17) . . ?
C9 N1 C1 125.33(17) . . ?
N5 N4 C33 111.7(2) . . ?
N5 N4 C25 122.8(2) . . ?
C33 N4 C25 125.4(2) . . ?
N3 N2 N1 106.19(17) . . ?
N2 N3 C10 110.28(18) . . ?
N6 N5 N4 106.05(18) . . ?
N5 N6 C34 110.2(2) . . ?
N1 C9 C8 118.02(19) . . ?
N1 C9 C10 103.26(18) . . ?
C10 C9 C8 138.7(2) . . ?
C9 C8 C18 121.50(19) . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C18 121.11(19) . . ?
C12 C11 C10 122.1(2) . . ?
C16 C11 C10 120.3(2) . . ?
C16 C11 C12 117.5(2) . . ?
C6 C1 N1 115.83(19) . . ?
C2 C1 N1 122.2(2) . . ?
C2 C1 C6 122.0(2) . . ?
N3 C10 C9 108.5(2) . . ?
N3 C10 C11 119.5(2) . . ?
C9 C10 C11 132.0(2) . . ?
C20 C19 C18 119.8(2) . . ?
C24 C19 C18 122.1(2) . . ?
C24 C19 C20 118.1(2) . . ?
C8 C18 C19 112.64(18) . . ?
C8 C18 H18A 109.1 . . ?
C8 C18 H18B 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C1 C6 C7 119.3(2) . . ?
C1 C6 C5 116.8(2) . . ?
C5 C6 C7 123.9(2) . . ?
N4 C33 C32 118.2(2) . . ?
N4 C33 C34 103.68(19) . . ?
C34 C33 C32 138.1(2) . . ?
C8 C7 C6 123.8(2) . . ?
C8 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C44 C43 C42 120.2(2) . . ?
C48 C43 C42 122.0(2) . . ?
C48 C43 C44 117.8(3) . . ?
C33 C32 C42 120.8(2) . . ?
C31 C32 C33 117.4(2) . . ?
C31 C32 C42 121.7(2) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
N6 C34 C33 108.3(2) . . ?
N6 C34 C35 119.3(2) . . ?
C33 C34 C35 132.4(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C40 C35 C34 122.3(2) . . ?
C40 C35 C36 117.7(2) . . ?
C36 C35 C34 119.9(2) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C32 C31 H31 118.3 . . ?
C32 C31 C30 123.4(2) . . ?
C30 C31 H31 118.3 . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C32 C42 C43 114.94(19) . . ?
C32 C42 H42A 108.5 . . ?
C32 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(2) . . ?
C14 C13 H13 119.4 . . ?
N4 C25 C30 115.9(2) . . ?
C26 C25 N4 122.2(2) . . ?
C26 C25 C30 121.8(3) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.3(2) . . ?
C38 C37 H37 118.8 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C38 C39 H39 119.1 . . ?
C25 C30 C31 119.2(2) . . ?
C29 C30 C31 123.5(2) . . ?
C29 C30 C25 117.3(3) . . ?
C15 C14 C17 121.6(3) . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 C17 120.9(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C37 C38 C39 116.6(3) . . ?
C37 C38 C41 121.5(3) . . ?
C39 C38 C41 121.9(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C43 C48 H48 119.3 . . ?
C43 C48 C47 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?

_olex2_date_sample_data_collection 2019-12-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.182
_oxdiff_exptl_absorpt_empirical_full_min 0.481
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
