# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_a191125a
_database_code_depnum_ccdc_archive 'CCDC 1973463'
loop_
_audit_author_name
_audit_author_address
'Pengchong Xue'
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-12-21 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 N4'
_chemical_formula_sum            'C45 H30 N4'
_chemical_formula_weight         626.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.4053(2)
_cell_length_b                   32.0280(6)
_cell_length_c                   10.37836(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.2313(18)
_cell_angle_gamma                90
_cell_volume                     3453.19(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6693
_cell_measurement_temperature    136(1)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      2.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14386
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        67.047
_diffrn_reflns_theta_max         67.047
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      136(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  29.00   1.00    5.87    --  -41.61  38.00-120.00   81
  2  ω   -107.00 -22.00   1.00    5.87    --  -41.61 -38.00 -90.00   85
  3  ω    -48.00  28.00   1.00    5.87    --  -41.61  77.00  30.00   76
  4  ω     37.00 132.00   1.00   28.48    --  107.08 -45.00  90.00   95
  5  ω     79.00 173.00   1.00   28.48    --  107.08  30.00 -90.00   94
  6  ω    107.00 178.00   1.00   28.48    --  107.08 125.00-150.00   71
  7  ω     94.00 173.00   1.00   28.48    --  107.08 125.00 150.00   79
  8  ω     24.00  50.00   1.00   28.48    --  107.08 -94.00 150.00   26
  9  ω     56.00  96.00   1.00   28.48    --  107.08 -94.00 150.00   40
 10  ω     46.00 103.00   1.00   28.48    --  107.08 -94.00 -90.00   57
 11  ω     85.00 110.00   1.00   28.48    --  107.08 -94.00 -90.00   25
 12  ω    -77.00 -48.00   1.00    5.87    --  -41.74 -38.00-150.00   29
 13  ω     27.00  75.00   1.00    5.87    --   41.74  38.00  30.00   48
 14  ω      1.00  39.00   1.00    5.87    --   41.74 -99.00 150.00   38
 15  ω     52.00  78.00   1.00    5.87    --   41.74  57.00  30.00   26
 16  ω     25.00  84.00   1.00    5.87    --   41.74  57.00  60.00   59
 17  ω    109.00 166.00   1.00   28.48    --  107.08  77.00 -60.00   57
 18  ω     75.00 101.00   1.00   28.48    --  107.08  77.00  30.00   26
 19  ω     75.00 104.00   1.00   28.48    --  107.08  77.00 -60.00   29
 20  ω     78.00 130.00   1.00   28.48    --  107.08  61.00   0.00   52
 21  ω     78.00 103.00   1.00   28.48    --  107.08  61.00  30.00   25
 22  ω    127.00 176.00   1.00   28.48    --  107.08  77.00   0.00   49
 23  ω     79.00 104.00   1.00   28.48    --  107.08  61.00 -30.00   25
 24  ω     76.00 102.00   1.00   28.48    --  107.08  77.00  60.00   26
 25  ω     74.00 125.00   1.00   28.48    --  107.08  77.00 -30.00   51
 26  ω    128.00 164.00   1.00   28.48    --  107.08  45.00  60.00   36
 27  ω     81.00 109.00   1.00   28.48    --  107.08  45.00  60.00   28
 28  ω     82.00 107.00   1.00   28.48    --  107.08  45.00   0.00   25
 29  ω     83.00 127.00   1.00   28.48    --  107.08  45.00  30.00   44
 30  ω     81.00 109.00   1.00   28.48    --  107.08  45.00  90.00   28
 31  ω     74.00  99.00   1.00   28.48    --  107.08  77.00   0.00   25
 32  ω     86.00 112.00   1.00   28.48    --  107.08  30.00  90.00   26
 33  ω     79.00 105.00   1.00   28.48    --  107.08  61.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057945000
_diffrn_orient_matrix_UB_12      0.0204593000
_diffrn_orient_matrix_UB_13      0.1345443000
_diffrn_orient_matrix_UB_21      0.1438093000
_diffrn_orient_matrix_UB_22      0.0096999000
_diffrn_orient_matrix_UB_23      -0.0122653000
_diffrn_orient_matrix_UB_31      -0.0357599000
_diffrn_orient_matrix_UB_32      0.0424350000
_diffrn_orient_matrix_UB_33      -0.0620517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.568
_reflns_Friedel_fraction_full    0.571
_reflns_Friedel_fraction_max     0.571
_reflns_number_gt                4402
_reflns_number_total             4849
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.236
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.064
_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)+(0.1139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1778
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7173(3) 0.76890(11) 0.7773(3) 0.0229(7) Uani 1 1 d . . . . .
N2 N -0.1451(5) 1.00100(16) 1.3676(5) 0.0467(12) Uani 1 1 d . . . . .
N3 N 1.1453(5) 0.40541(13) 1.2677(4) 0.0397(10) Uani 1 1 d . . . . .
N4 N 1.0537(5) 0.91035(15) -0.3676(4) 0.0424(10) Uani 1 1 d . . . . .
C1 C 0.6291(4) 0.79331(12) 0.8473(4) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.5254(4) 0.81328(13) 0.7826(4) 0.0240(9) Uani 1 1 d . . . . .
H2 H 0.5114 0.8101 0.6939 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4430(4) 0.83792(14) 0.8507(4) 0.0247(9) Uani 1 1 d . . . . .
H3 H 0.3749 0.8515 0.8068 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4610(4) 0.84259(13) 0.9840(4) 0.0224(8) Uani 1 1 d . . . . .
C5 C 0.5636(4) 0.82176(13) 1.0479(4) 0.0235(8) Uani 1 1 d . . . . .
H5 H 0.5765 0.8243 1.1369 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6472(4) 0.79718(13) 0.9795(4) 0.0227(8) Uani 1 1 d . . . . .
H6 H 0.7152 0.7834 1.0232 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3750(4) 0.86799(13) 1.0610(4) 0.0248(9) Uani 1 1 d . . . . .
H7 H 0.3772 0.8627 1.1492 0.030 Uiso 1 1 calc R . . . .
C8 C 0.2948(5) 0.89763(14) 1.0171(4) 0.0272(9) Uani 1 1 d . . . . .
H8 H 0.2956 0.9045 0.9301 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2047(4) 0.92037(14) 1.0962(4) 0.0260(9) Uani 1 1 d . . . . .
C10 C 0.1720(5) 0.90551(15) 1.2161(5) 0.0304(10) Uani 1 1 d . . . . .
H10 H 0.2089 0.8809 1.2480 0.036 Uiso 1 1 calc R . . . .
C11 C 0.0851(5) 0.92692(16) 1.2892(5) 0.0319(10) Uani 1 1 d . . . . .
H11 H 0.0656 0.9171 1.3702 0.038 Uiso 1 1 calc R . . . .
C12 C 0.0274(4) 0.96335(15) 1.2392(5) 0.0299(10) Uani 1 1 d . . . . .
C13 C 0.0588(5) 0.97862(14) 1.1204(5) 0.0311(10) Uani 1 1 d . . . . .
H13 H 0.0213 1.0031 1.0881 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1472(5) 0.95690(15) 1.0497(4) 0.0302(10) Uani 1 1 d . . . . .
H14 H 0.1680 0.9671 0.9696 0.036 Uiso 1 1 calc R . . . .
C15 C -0.0672(5) 0.98436(16) 1.3105(5) 0.0353(11) Uani 1 1 d . . . . .
C16 C 0.7744(4) 0.73311(12) 0.8363(4) 0.0196(8) Uani 1 1 d . . . . .
C17 C 0.6987(4) 0.70555(13) 0.9059(4) 0.0227(8) Uani 1 1 d . . . . .
H17 H 0.6117 0.7111 0.9134 0.027 Uiso 1 1 calc R . . . .
C18 C 0.7535(4) 0.67021(13) 0.9629(4) 0.0235(9) Uani 1 1 d . . . . .
H18 H 0.7026 0.6524 1.0092 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8843(4) 0.66072(12) 0.9523(4) 0.0207(8) Uani 1 1 d . . . . .
C20 C 0.9586(4) 0.68905(13) 0.8855(4) 0.0218(8) Uani 1 1 d . . . . .
H20 H 1.0460 0.6839 0.8794 0.026 Uiso 1 1 calc R . . . .
C21 C 0.9048(4) 0.72442(13) 0.8283(4) 0.0222(8) Uani 1 1 d . . . . .
H21 H 0.9562 0.7426 0.7841 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9442(4) 0.62236(13) 1.0036(4) 0.0236(8) Uani 1 1 d . . . . .
H22 H 1.0318 0.6191 0.9927 0.028 Uiso 1 1 calc R . . . .
C23 C 0.8861(4) 0.59167(13) 1.0641(4) 0.0266(9) Uani 1 1 d . . . . .
H23 H 0.7995 0.5953 1.0790 0.032 Uiso 1 1 calc R . . . .
C24 C 0.9470(4) 0.55265(13) 1.1094(4) 0.0241(9) Uani 1 1 d . . . . .
C25 C 0.8818(5) 0.52688(15) 1.1925(5) 0.0313(10) Uani 1 1 d . . . . .
H25 H 0.8020 0.5353 1.2192 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9322(5) 0.48928(15) 1.2360(5) 0.0320(10) Uani 1 1 d . . . . .
H26 H 0.8880 0.4727 1.2923 0.038 Uiso 1 1 calc R . . . .
C27 C 1.0525(5) 0.47644(14) 1.1929(4) 0.0255(9) Uani 1 1 d . . . . .
C28 C 1.1191(5) 0.50185(15) 1.1102(5) 0.0327(10) Uani 1 1 d . . . . .
H28 H 1.1986 0.4935 1.0826 0.039 Uiso 1 1 calc R . . . .
C29 C 1.0662(5) 0.53939(15) 1.0697(5) 0.0308(10) Uani 1 1 d . . . . .
H29 H 1.1110 0.5563 1.0146 0.037 Uiso 1 1 calc R . . . .
C30 C 1.1042(5) 0.43701(15) 1.2340(5) 0.0309(10) Uani 1 1 d . . . . .
C31 C 0.7596(4) 0.78407(14) 0.6587(4) 0.0212(8) Uani 1 1 d . . . . .
C32 C 0.7935(4) 0.75610(13) 0.5621(4) 0.0233(9) Uani 1 1 d . . . . .
H32 H 0.7904 0.7275 0.5771 0.028 Uiso 1 1 calc R . . . .
C33 C 0.8314(4) 0.77091(14) 0.4447(4) 0.0247(9) Uani 1 1 d . . . . .
H33 H 0.8542 0.7520 0.3818 0.030 Uiso 1 1 calc R . . . .
C34 C 0.8360(4) 0.81365(13) 0.4191(4) 0.0216(8) Uani 1 1 d . . . . .
C35 C 0.8030(4) 0.84084(13) 0.5172(4) 0.0234(8) Uani 1 1 d . . . . .
H35 H 0.8056 0.8695 0.5025 0.028 Uiso 1 1 calc R . . . .
C36 C 0.7668(4) 0.82663(13) 0.6346(4) 0.0229(9) Uani 1 1 d . . . . .
H36 H 0.7470 0.8456 0.6983 0.027 Uiso 1 1 calc R . . . .
C37 C 0.8696(4) 0.83128(13) 0.2955(4) 0.0239(9) Uani 1 1 d . . . . .
H37 H 0.8558 0.8598 0.2856 0.029 Uiso 1 1 calc R . . . .
C38 C 0.9178(4) 0.81186(13) 0.1946(4) 0.0243(9) Uani 1 1 d . . . . .
H38 H 0.9355 0.7835 0.2018 0.029 Uiso 1 1 calc R . . . .
C39 C 0.9439(4) 0.83291(14) 0.0734(4) 0.0260(9) Uani 1 1 d . . . . .
C40 C 0.8878(5) 0.87153(14) 0.0384(4) 0.0264(9) Uani 1 1 d . . . . .
H40 H 0.8311 0.8840 0.0929 0.032 Uiso 1 1 calc R . . . .
C41 C 0.9148(5) 0.89130(14) -0.0745(4) 0.0278(9) Uani 1 1 d . . . . .
H41 H 0.8779 0.9170 -0.0953 0.033 Uiso 1 1 calc R . . . .
C42 C 0.9987(4) 0.87221(14) -0.1579(4) 0.0267(9) Uani 1 1 d . . . . .
C43 C 1.0512(5) 0.83342(15) -0.1267(5) 0.0317(10) Uani 1 1 d . . . . .
H43 H 1.1052 0.8205 -0.1829 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0240(4) 0.81404(15) -0.0136(5) 0.0286(9) Uani 1 1 d . . . . .
H44 H 1.0594 0.7880 0.0057 0.034 Uiso 1 1 calc R . . . .
C45 C 1.0288(5) 0.89330(15) -0.2747(5) 0.0321(10) 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
N1 C1 1.434(5) . ?
N1 C16 1.415(5) . ?
N1 C31 1.416(5) . ?
N2 C15 1.160(7) . ?
N3 C30 1.146(7) . ?
N4 C45 1.151(7) . ?
C1 C2 1.393(6) . ?
C1 C6 1.381(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 C5 1.394(6) . ?
C4 C7 1.477(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.327(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.474(6) . ?
C9 C10 1.392(6) . ?
C9 C14 1.388(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(7) . ?
C12 C13 1.382(7) . ?
C12 C15 1.433(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(7) . ?
C14 H14 0.9300 . ?
C16 C17 1.409(6) . ?
C16 C21 1.392(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(6) . ?
C19 C20 1.401(6) . ?
C19 C22 1.464(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.330(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.467(6) . ?
C24 C25 1.397(7) . ?
C24 C29 1.396(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(7) . ?
C27 C28 1.395(7) . ?
C27 C30 1.428(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(7) . ?
C29 H29 0.9300 . ?
C31 C32 1.404(6) . ?
C31 C36 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(6) . ?
C34 C35 1.397(6) . ?
C34 C37 1.462(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.339(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.465(6) . ?
C39 C40 1.407(6) . ?
C39 C44 1.400(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.404(6) . ?
C42 C43 1.388(7) . ?
C42 C45 1.437(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(7) . ?
C44 H44 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
C16 N1 C1 119.2(3) . . ?
C16 N1 C31 120.7(3) . . ?
C31 N1 C1 119.5(3) . . ?
C2 C1 N1 120.5(4) . . ?
C6 C1 N1 119.8(4) . . ?
C6 C1 C2 119.7(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C7 123.0(4) . . ?
C5 C4 C7 118.6(4) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C7 H7 116.7 . . ?
C8 C7 C4 126.6(4) . . ?
C8 C7 H7 116.7 . . ?
C7 C8 H8 117.6 . . ?
C7 C8 C9 124.7(4) . . ?
C9 C8 H8 117.6 . . ?
C10 C9 C8 121.6(4) . . ?
C14 C9 C8 119.9(4) . . ?
C14 C9 C10 118.5(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C15 119.5(5) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 C15 119.9(4) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 121.4(4) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C15 C12 179.1(6) . . ?
C17 C16 N1 119.7(4) . . ?
C21 C16 N1 121.6(4) . . ?
C21 C16 C17 118.7(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 123.2(4) . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C22 119.2(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C19 C22 H22 116.7 . . ?
C23 C22 C19 126.6(4) . . ?
C23 C22 H22 116.7 . . ?
C22 C23 H23 117.2 . . ?
C22 C23 C24 125.6(4) . . ?
C24 C23 H23 117.2 . . ?
C25 C24 C23 119.0(4) . . ?
C29 C24 C23 122.6(4) . . ?
C29 C24 C25 118.3(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(4) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C30 119.2(4) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 C30 120.5(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
N3 C30 C27 179.5(6) . . ?
C32 C31 N1 120.3(4) . . ?
C36 C31 N1 121.1(4) . . ?
C36 C31 C32 118.6(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 117.4(4) . . ?
C33 C34 C37 123.9(4) . . ?
C35 C34 C37 118.6(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C34 C37 H37 115.6 . . ?
C38 C37 C34 128.7(4) . . ?
C38 C37 H37 115.6 . . ?
C37 C38 H38 118.2 . . ?
C37 C38 C39 123.6(4) . . ?
C39 C38 H38 118.2 . . ?
C40 C39 C38 122.1(4) . . ?
C44 C39 C38 120.1(4) . . ?
C44 C39 C40 117.8(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C45 119.2(4) . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 C45 121.1(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
N4 C45 C42 179.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -177.9(4) . . . . ?
N1 C1 C6 C5 178.4(4) . . . . ?
N1 C16 C17 C18 179.4(3) . . . . ?
N1 C16 C21 C20 -179.3(4) . . . . ?
N1 C31 C32 C33 178.2(4) . . . . ?
N1 C31 C36 C35 -177.3(4) . . . . ?
C1 N1 C16 C17 43.3(6) . . . . ?
C1 N1 C16 C21 -136.3(4) . . . . ?
C1 N1 C31 C32 -150.6(4) . . . . ?
C1 N1 C31 C36 28.5(6) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C3 C4 C7 -179.1(4) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C3 C4 C7 C8 -19.3(7) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C4 C7 C8 C9 175.9(4) . . . . ?
C5 C4 C7 C8 161.8(4) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C7 C4 C5 C6 179.6(4) . . . . ?
C7 C8 C9 C10 -16.9(7) . . . . ?
C7 C8 C9 C14 165.1(5) . . . . ?
C8 C9 C10 C11 -178.9(4) . . . . ?
C8 C9 C14 C13 178.3(4) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C10 C11 C12 C15 176.7(4) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C14 C9 C10 C11 -0.9(7) . . . . ?
C15 C12 C13 C14 -177.4(5) . . . . ?
C16 N1 C1 C2 -146.6(4) . . . . ?
C16 N1 C1 C6 33.6(6) . . . . ?
C16 N1 C31 C32 38.4(6) . . . . ?
C16 N1 C31 C36 -142.5(4) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C17 C18 C19 C22 -175.8(4) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C18 C19 C22 C23 0.9(6) . . . . ?
C19 C20 C21 C16 0.4(6) . . . . ?
C19 C22 C23 C24 177.0(4) . . . . ?
C20 C19 C22 C23 -177.0(4) . . . . ?
C21 C16 C17 C18 -1.1(6) . . . . ?
C22 C19 C20 C21 176.0(4) . . . . ?
C22 C23 C24 C25 167.9(4) . . . . ?
C22 C23 C24 C29 -14.2(7) . . . . ?
C23 C24 C25 C26 178.3(4) . . . . ?
C23 C24 C29 C28 -177.6(4) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C24 C29 C28 0.2(7) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C25 C26 C27 C30 -178.1(5) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C24 -0.1(8) . . . . ?
C29 C24 C25 C26 0.4(7) . . . . ?
C30 C27 C28 C29 178.7(4) . . . . ?
C31 N1 C1 C2 42.3(6) . . . . ?
C31 N1 C1 C6 -137.5(4) . . . . ?
C31 N1 C16 C17 -145.7(4) . . . . ?
C31 N1 C16 C21 34.7(6) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C32 C31 C36 C35 1.8(6) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C37 -177.2(4) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C33 C34 C37 C38 -10.1(7) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?
C34 C37 C38 C39 178.0(4) . . . . ?
C35 C34 C37 C38 171.7(4) . . . . ?
C36 C31 C32 C33 -0.9(6) . . . . ?
C37 C34 C35 C36 178.1(4) . . . . ?
C37 C38 C39 C40 -18.8(7) . . . . ?
C37 C38 C39 C44 163.2(4) . . . . ?
C38 C39 C40 C41 178.9(4) . . . . ?
C38 C39 C44 C43 -179.1(4) . . . . ?
C39 C40 C41 C42 1.1(7) . . . . ?
C40 C39 C44 C43 2.7(7) . . . . ?
C40 C41 C42 C43 1.2(7) . . . . ?
C40 C41 C42 C45 -178.8(4) . . . . ?
C41 C42 C43 C44 -1.5(7) . . . . ?
C42 C43 C44 C39 -0.5(7) . . . . ?
C44 C39 C40 C41 -3.0(6) . . . . ?
C45 C42 C43 C44 178.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-25
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.533
_oxdiff_exptl_absorpt_empirical_full_min 0.194
