# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tqt-g
_database_code_depnum_ccdc_archive 'CCDC 2108563'
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 N4'
_chemical_formula_sum            'C44 H32 N4'
_chemical_formula_weight         616.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6758(6)
_cell_length_b                   7.6319(4)
_cell_length_c                   40.9209(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.101(5)
_cell_angle_gamma                90
_cell_volume                     3333.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    294.40(10)
_cell_measurement_theta_max      69.3990
_cell_measurement_theta_min      8.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            11268
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.893
_diffrn_reflns_theta_min         4.261
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.40(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -28.00   1.00    1.00    --    0.00 -57.00 -90.00   25
  2  ω    -15.00  35.00   1.00    1.00    --   54.00 -56.00-164.00   50
  3  ω    -18.00  65.00   1.00    1.00    --   54.00 -19.00 -60.00   83
  4  ω    100.00 178.00   1.00    2.00    --  108.00  25.00 -90.00   78
  5  ω    116.00 158.00   1.00    2.00    --  108.00 111.00-150.00   42
  6  ω    100.00 157.00   1.00    2.00    --  108.00 111.00 -90.00   57
  7  ω     95.00 176.00   1.00    2.00    --  108.00  50.00   0.00   81
  8  ω    106.00 142.00   1.00    2.00    --  108.00 -25.00 -90.00   36
  9  ω     43.00 132.00   1.00    2.00    --  108.00 -38.00-180.00   89
 10  ω     36.00  61.00   1.00    2.00    --  108.00 -25.00 -90.00   25
 11  ω     26.00 123.00   1.00    1.00    --   54.00  77.00 -90.00   97
 12  ω     25.00  66.00   1.00    1.00    --    0.00  57.00-180.00   41
 13  ω    -17.00  16.00   1.00    1.00    --    0.00  57.00-180.00   33
 14  ω     23.00  91.00   1.00    1.00    --   54.00-125.00-180.00   68
 15  ω     51.00  76.00   1.00    2.00    --  108.00-111.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1421776000
_diffrn_orient_matrix_UB_12      -0.0068934000
_diffrn_orient_matrix_UB_13      0.0070382000
_diffrn_orient_matrix_UB_21      -0.0212727000
_diffrn_orient_matrix_UB_22      -0.1348292000
_diffrn_orient_matrix_UB_23      0.0273491000
_diffrn_orient_matrix_UB_31      0.0126282000
_diffrn_orient_matrix_UB_32      -0.1500514000
_diffrn_orient_matrix_UB_33      -0.0249172000
_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                4669
_reflns_number_total             6139
_reflns_odcompleteness_completeness 99.26
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0034(2)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.022
_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)+(0.0584P)²+0.3973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1276
_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:
 C26(H26), C35(H35), C31(H31), C29(H29), C5(H5), C19(H19), C9(H9), C23(H23),
 C1(H1), C44(H44), C24(H24), C43(H43), C36(H36), C8(H8), C20(H20), C13(H13),
 C16(H16), C34(H34), C17(H17), C14(H14), C4(H4), C22(H22), C32(H32), C37(H37),
 C25(H25), C40(H40), C28(H28), C30(H30), C2(H2), C42(H42), C38(H38), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N3 N 0.13553(16) 0.6300(2) 0.00502(3) 0.0584(4) Uani 1 1 d . . . . .
N1 N 0.42494(17) 1.4229(2) -0.13578(3) 0.0585(4) Uani 1 1 d . . . . .
N2 N 0.22953(17) 0.7874(2) -0.05139(3) 0.0610(4) Uani 1 1 d . . . . .
N4 N 0.07525(16) 0.5864(2) 0.16139(3) 0.0558(4) Uani 1 1 d . . . . .
C21 C 0.49349(17) 1.5815(2) -0.13309(4) 0.0467(4) Uani 1 1 d . . . . .
C26 C 0.58704(19) 1.6222(3) -0.15497(5) 0.0602(5) Uani 1 1 d . . . . .
H26 H 0.606007 1.544241 -0.171632 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2503(2) 0.8678(3) 0.22001(5) 0.0667(5) Uani 1 1 d . . . . .
H35 H 0.325353 0.929682 0.221027 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4015(2) 1.1043(3) -0.20375(5) 0.0778(7) Uani 1 1 d . . . . .
H31 H 0.413315 0.985016 -0.207212 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3417(2) 1.3822(4) -0.22355(5) 0.0754(7) Uani 1 1 d . . . . .
H29 H 0.314789 1.453173 -0.240768 0.091 Uiso 1 1 calc R U . . .
C5 C 0.42956(18) 1.2355(2) -0.05199(4) 0.0537(5) Uani 1 1 d . . . . .
H5 H 0.481330 1.236074 -0.033447 0.064 Uiso 1 1 calc R U . . .
C27 C 0.40069(17) 1.3494(2) -0.16715(4) 0.0477(4) Uani 1 1 d . . . . .
C19 C 0.1535(2) 0.5533(2) 0.10610(4) 0.0560(5) Uani 1 1 d . . . . .
H19 H 0.170133 0.435776 0.110375 0.067 Uiso 1 1 calc R U . . .
C9 C 0.24518(19) 1.0480(3) 0.03731(4) 0.0567(5) Uani 1 1 d . . . . .
H9 H 0.252732 1.107851 0.057043 0.068 Uiso 1 1 calc R U . . .
C39 C 0.00899(16) 0.4266(2) 0.16378(4) 0.0435(4) Uani 1 1 d . . . . .
C23 C 0.5339(2) 1.8539(3) -0.10565(5) 0.0657(5) Uani 1 1 d . . . . .
H23 H 0.515912 1.931719 -0.088888 0.079 Uiso 1 1 calc R U . . .
C1 C 0.24190(17) 1.1475(2) -0.07958(4) 0.0493(4) Uani 1 1 d . . . . .
H1 H 0.166477 1.086461 -0.079954 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0833(2) 0.3829(2) 0.14089(5) 0.0586(5) Uani 1 1 d . . . . .
H44 H -0.101001 0.458772 0.123630 0.070 Uiso 1 1 calc R U . . .
C10 C 0.19634(17) 0.8810(2) 0.03733(4) 0.0467(4) Uani 1 1 d . . . . .
C24 C 0.6262(2) 1.8940(3) -0.12724(6) 0.0734(6) Uani 1 1 d . . . . .
H24 H 0.670848 1.998206 -0.125153 0.088 Uiso 1 1 calc R U . . .
C18 C 0.10205(17) 0.6579(2) 0.13017(4) 0.0468(4) Uani 1 1 d . . . . .
C43 C -0.1491(2) 0.2279(3) 0.14346(6) 0.0685(6) Uani 1 1 d . . . . .
H43 H -0.210189 0.199886 0.127811 0.082 Uiso 1 1 calc R U . . .
C3 C 0.38973(18) 1.3294(2) -0.10744(4) 0.0479(4) Uani 1 1 d . . . . .
C36 C 0.1713(2) 0.8714(3) 0.24620(5) 0.0677(6) Uani 1 1 d . . . . .
H36 H 0.192784 0.934384 0.264942 0.081 Uiso 1 1 calc R U . . .
C6 C 0.31700(17) 1.1443(2) -0.05142(4) 0.0481(4) Uani 1 1 d . . . . .
C8 C 0.2841(2) 1.1316(3) 0.00862(4) 0.0581(5) Uani 1 1 d . . . . .
H8 H 0.315541 1.244991 0.010040 0.070 Uiso 1 1 calc R U . . .
C20 C 0.18014(19) 0.6231(3) 0.07581(4) 0.0530(4) Uani 1 1 d . . . . .
H20 H 0.213628 0.550813 0.059894 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1834(2) 0.6287(3) -0.05120(4) 0.0663(6) Uani 1 1 d . . . . .
H13 H 0.183635 0.564319 -0.070498 0.080 Uiso 1 1 calc R U . . .
C16 C 0.10483(16) 0.9010(2) 0.09287(4) 0.0458(4) Uani 1 1 d . . . . .
H16 H 0.087489 1.018354 0.088649 0.055 Uiso 1 1 calc R U . . .
C34 C 0.21939(18) 0.7734(2) 0.19228(4) 0.0547(4) Uani 1 1 d . . . . .
H34 H 0.274496 0.770274 0.174962 0.066 Uiso 1 1 calc R U . . .
C17 C 0.07726(17) 0.8314(2) 0.12316(4) 0.0477(4) Uani 1 1 d . . . . .
H17 H 0.041661 0.902492 0.138945 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1336(2) 0.5514(3) -0.02332(4) 0.0636(5) Uani 1 1 d . . . . .
H14 H 0.097941 0.440449 -0.025024 0.076 Uiso 1 1 calc R U . . .
C15 C 0.15808(16) 0.7985(2) 0.06856(4) 0.0446(4) Uani 1 1 d . . . . .
C4 C 0.46631(18) 1.3257(2) -0.07957(4) 0.0542(5) Uani 1 1 d . . . . .
H4 H 0.542751 1.384170 -0.079459 0.065 Uiso 1 1 calc R U . . .
C22 C 0.46760(18) 1.7001(2) -0.10845(4) 0.0526(4) Uani 1 1 d . . . . .
H22 H 0.404830 1.675338 -0.093690 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4215(2) 1.1740(3) -0.17285(5) 0.0587(5) Uani 1 1 d . . . . .
H32 H 0.449054 1.102042 -0.155848 0.070 Uiso 1 1 calc R U . . .
C11 C 0.18728(16) 0.7936(2) 0.00656(4) 0.0461(4) Uani 1 1 d . . . . .
C37 C 0.0606(2) 0.7808(2) 0.24421(4) 0.0626(5) Uani 1 1 d . . . . .
H37 H 0.007337 0.781340 0.261933 0.075 Uiso 1 1 calc R U . . .
C33 C 0.10722(17) 0.6832(2) 0.18997(4) 0.0458(4) Uani 1 1 d . . . . .
C25 C 0.65210(19) 1.7786(3) -0.15203(6) 0.0709(6) Uani 1 1 d . . . . .
H25 H 0.713816 1.805763 -0.166941 0.085 Uiso 1 1 calc R U . . .
C40 C 0.03423(18) 0.3099(2) 0.18891(4) 0.0498(4) Uani 1 1 d . . . . .
H40 H 0.097229 0.335026 0.204212 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3576(2) 1.4539(3) -0.19280(4) 0.0644(5) Uani 1 1 d . . . . .
H28 H 0.339652 1.571559 -0.189265 0.077 Uiso 1 1 calc R U . . .
C7 C 0.27720(17) 1.0518(2) -0.02135(4) 0.0491(4) Uani 1 1 d . . . . .
C30 C 0.3646(2) 1.2093(4) -0.22915(5) 0.0808(7) Uani 1 1 d . . . . .
H30 H 0.355110 1.163216 -0.250099 0.097 Uiso 1 1 calc R U . . .
C2 C 0.27703(17) 1.2392(2) -0.10692(4) 0.0489(4) Uani 1 1 d . . . . .
H2 H 0.224395 1.240626 -0.125287 0.059 Uiso 1 1 calc R U . . .
C42 C -0.1252(2) 0.1149(3) 0.16886(6) 0.0676(6) Uani 1 1 d . . . . .
H42 H -0.170479 0.011411 0.170765 0.081 Uiso 1 1 calc R U . . .
C38 C 0.02652(19) 0.6886(2) 0.21628(4) 0.0535(4) Uani 1 1 d . . . . .
H38 H -0.049995 0.630458 0.215100 0.064 Uiso 1 1 calc R U . . .
C12 C 0.22953(16) 0.8766(2) -0.02235(4) 0.0472(4) Uani 1 1 d . . . . .
C41 C -0.0333(2) 0.1568(2) 0.19145(5) 0.0612(5) Uani 1 1 d . . . . .
H41 H -0.016298 0.080696 0.208725 0.073 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
N3 C14 1.305(2) . ?
N3 C11 1.367(2) . ?
N1 C21 1.418(2) . ?
N1 C27 1.420(2) . ?
N1 C3 1.4182(19) . ?
N2 C13 1.308(2) . ?
N2 C12 1.370(2) . ?
N4 C39 1.414(2) . ?
N4 C18 1.4234(19) . ?
N4 C33 1.420(2) . ?
C21 C26 1.389(2) . ?
C21 C22 1.387(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(3) . ?
C35 C34 1.379(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C31 C30 1.365(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.380(3) . ?
C29 C30 1.362(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(2) . ?
C5 C4 1.385(2) . ?
C27 C32 1.377(3) . ?
C27 C28 1.390(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(2) . ?
C19 C20 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(2) . ?
C9 C8 1.405(2) . ?
C39 C44 1.387(2) . ?
C39 C40 1.383(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(3) . ?
C23 C22 1.374(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.391(2) . ?
C1 C2 1.378(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(3) . ?
C10 C15 1.489(2) . ?
C10 C11 1.426(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(3) . ?
C18 C17 1.379(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.371(3) . ?
C3 C4 1.390(2) . ?
C3 C2 1.387(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(3) . ?
C6 C7 1.488(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(2) . ?
C20 H20 0.9300 . ?
C20 C15 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(2) . ?
C16 C15 1.395(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(2) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C32 H32 0.9300 . ?
C11 C12 1.423(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(2) . ?
C33 C38 1.392(2) . ?
C25 H25 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C28 H28 0.9300 . ?
C7 C12 1.431(2) . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.373(3) . ?
C38 H38 0.9300 . ?
C41 H41 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
C14 N3 C11 117.44(15) . . ?
C21 N1 C27 119.49(13) . . ?
C21 N1 C3 120.69(14) . . ?
C3 N1 C27 119.60(14) . . ?
C13 N2 C12 116.69(15) . . ?
C39 N4 C18 120.17(13) . . ?
C39 N4 C33 120.29(13) . . ?
C33 N4 C18 119.37(13) . . ?
C26 C21 N1 121.13(17) . . ?
C22 C21 N1 120.26(15) . . ?
C22 C21 C26 118.61(17) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.41(16) . . ?
C32 C27 N1 120.65(16) . . ?
C32 C27 C28 118.82(17) . . ?
C28 C27 N1 120.52(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.30(17) . . ?
C10 C9 H9 118.7 . . ?
C10 C9 C8 122.57(16) . . ?
C8 C9 H9 118.7 . . ?
C44 C39 N4 120.69(15) . . ?
C40 C39 N4 121.07(15) . . ?
C40 C39 C44 118.24(16) . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.32(16) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.70(18) . . ?
C43 C44 H44 119.7 . . ?
C9 C10 C15 120.13(15) . . ?
C9 C10 C11 116.84(14) . . ?
C11 C10 C15 123.02(15) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.29(19) . . ?
C25 C24 H24 120.4 . . ?
C19 C18 N4 120.30(16) . . ?
C17 C18 N4 120.92(16) . . ?
C17 C18 C19 118.78(15) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.59(19) . . ?
C42 C43 H43 119.7 . . ?
C4 C3 N1 121.32(16) . . ?
C2 C3 N1 120.39(15) . . ?
C2 C3 C4 118.28(15) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.97(18) . . ?
C37 C36 H36 120.5 . . ?
C5 C6 C1 117.54(15) . . ?
C5 C6 C7 120.81(15) . . ?
C1 C6 C7 121.62(15) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 C9 122.32(17) . . ?
C7 C8 H8 118.8 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C15 121.65(16) . . ?
C15 C20 H20 119.2 . . ?
N2 C13 H13 118.5 . . ?
N2 C13 C14 123.02(17) . . ?
C14 C13 H13 118.5 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.31(16) . . ?
C15 C16 H16 119.3 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.65(18) . . ?
C33 C34 H34 119.7 . . ?
C18 C17 C16 120.71(16) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N3 C14 C13 122.06(18) . . ?
N3 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C20 C15 C10 122.82(16) . . ?
C20 C15 C16 117.24(14) . . ?
C16 C15 C10 119.82(16) . . ?
C5 C4 C3 120.47(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.56(18) . . ?
C23 C22 H22 119.7 . . ?
C31 C32 H32 119.8 . . ?
C27 C32 C31 120.39(19) . . ?
C27 C32 H32 119.8 . . ?
N3 C11 C10 119.26(14) . . ?
N3 C11 C12 120.17(15) . . ?
C12 C11 C10 120.56(15) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.18(18) . . ?
C38 C37 H37 119.4 . . ?
C34 C33 N4 120.63(15) . . ?
C34 C33 C38 118.71(16) . . ?
C38 C33 N4 120.66(16) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.57(19) . . ?
C24 C25 H25 119.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.50(17) . . ?
C41 C40 H40 119.8 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C8 C7 C6 121.26(16) . . ?
C8 C7 C12 116.98(14) . . ?
C12 C7 C6 121.76(15) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C1 C2 C3 120.97(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 118.96(18) . . ?
C41 C42 H42 120.5 . . ?
C37 C38 C33 119.78(18) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
N2 C12 C11 120.35(15) . . ?
N2 C12 C7 118.92(14) . . ?
C11 C12 C7 120.68(15) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.99(18) . . ?
C42 C41 H41 119.5 . . ?

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
N3 C11 C12 N2 -6.1(3) . . . . ?
N3 C11 C12 C7 176.37(17) . . . . ?
N1 C21 C26 C25 179.48(18) . . . . ?
N1 C21 C22 C23 179.82(18) . . . . ?
N1 C27 C32 C31 -177.92(18) . . . . ?
N1 C27 C28 C29 176.20(19) . . . . ?
N1 C3 C4 C5 179.18(18) . . . . ?
N1 C3 C2 C1 179.80(17) . . . . ?
N2 C13 C14 N3 -3.5(4) . . . . ?
N4 C39 C44 C43 -179.18(18) . . . . ?
N4 C39 C40 C41 178.30(17) . . . . ?
N4 C18 C17 C16 179.26(16) . . . . ?
N4 C33 C38 C37 178.68(17) . . . . ?
C21 N1 C27 C32 132.67(19) . . . . ?
C21 N1 C27 C28 -46.2(3) . . . . ?
C21 N1 C3 C4 -34.4(3) . . . . ?
C21 N1 C3 C2 145.48(18) . . . . ?
C21 C26 C25 C24 0.9(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C35 C34 C33 N4 179.83(18) . . . . ?
C35 C34 C33 C38 -0.4(3) . . . . ?
C5 C6 C7 C8 46.5(3) . . . . ?
C5 C6 C7 C12 -133.8(2) . . . . ?
C27 N1 C21 C26 -32.5(3) . . . . ?
C27 N1 C21 C22 147.14(18) . . . . ?
C27 N1 C3 C4 140.2(2) . . . . ?
C27 N1 C3 C2 -39.9(3) . . . . ?
C19 C18 C17 C16 -1.0(3) . . . . ?
C19 C20 C15 C10 174.30(17) . . . . ?
C19 C20 C15 C16 -1.6(3) . . . . ?
C9 C10 C15 C20 -140.0(2) . . . . ?
C9 C10 C15 C16 35.8(3) . . . . ?
C9 C10 C11 N3 -177.77(18) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C9 C8 C7 C6 178.97(19) . . . . ?
C9 C8 C7 C12 -0.7(3) . . . . ?
C39 N4 C18 C19 -48.5(3) . . . . ?
C39 N4 C18 C17 131.32(19) . . . . ?
C39 N4 C33 C34 144.01(18) . . . . ?
C39 N4 C33 C38 -35.7(3) . . . . ?
C39 C44 C43 C42 0.6(3) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C1 C6 C7 C8 -131.4(2) . . . . ?
C1 C6 C7 C12 48.2(3) . . . . ?
C44 C39 C40 C41 -1.7(3) . . . . ?
C44 C43 C42 C41 -1.1(3) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C10 C11 C12 N2 175.00(17) . . . . ?
C10 C11 C12 C7 -2.5(3) . . . . ?
C24 C23 C22 C21 0.5(3) . . . . ?
C18 N4 C39 C44 -33.8(3) . . . . ?
C18 N4 C39 C40 146.21(18) . . . . ?
C18 N4 C33 C34 -40.7(3) . . . . ?
C18 N4 C33 C38 139.55(18) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C43 C42 C41 C40 0.2(3) . . . . ?
C3 N1 C21 C26 142.07(19) . . . . ?
C3 N1 C21 C22 -38.3(3) . . . . ?
C3 N1 C27 C32 -42.0(3) . . . . ?
C3 N1 C27 C28 139.1(2) . . . . ?
C36 C35 C34 C33 1.3(3) . . . . ?
C36 C37 C38 C33 1.8(3) . . . . ?
C6 C5 C4 C3 1.1(3) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C7 C12 N2 5.0(3) . . . . ?
C6 C7 C12 C11 -177.42(17) . . . . ?
C8 C9 C10 C15 179.31(19) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C7 C12 N2 -175.31(18) . . . . ?
C8 C7 C12 C11 2.3(3) . . . . ?
C20 C19 C18 N4 -179.68(17) . . . . ?
C20 C19 C18 C17 0.5(3) . . . . ?
C13 N2 C12 C11 3.4(3) . . . . ?
C13 N2 C12 C7 -179.01(19) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C34 C33 C38 C37 -1.0(3) . . . . ?
C17 C16 C15 C10 -174.86(16) . . . . ?
C17 C16 C15 C20 1.2(3) . . . . ?
C14 N3 C11 C10 -177.26(19) . . . . ?
C14 N3 C11 C12 3.8(3) . . . . ?
C15 C10 C11 N3 3.4(3) . . . . ?
C15 C10 C11 C12 -177.71(17) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 -178.41(18) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C32 C31 C30 C29 -3.1(4) . . . . ?
C32 C27 C28 C29 -2.7(3) . . . . ?
C11 N3 C14 C13 0.7(3) . . . . ?
C11 C10 C15 C20 38.8(3) . . . . ?
C11 C10 C15 C16 -145.41(18) . . . . ?
C33 N4 C39 C44 141.44(19) . . . . ?
C33 N4 C39 C40 -38.6(3) . . . . ?
C33 N4 C18 C19 136.28(19) . . . . ?
C33 N4 C18 C17 -44.0(3) . . . . ?
C40 C39 C44 C43 0.8(3) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C28 C27 C32 C31 1.0(3) . . . . ?
C30 C31 C32 C27 1.9(3) . . . . ?
C30 C29 C28 C27 1.6(4) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C1 C6 C7 177.35(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C12 N2 C13 C14 1.2(3) . . . . ?

_olex2_date_sample_data_collection 2020-06-28
_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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_tqt-o
_database_code_depnum_ccdc_archive 'CCDC 2108565'
loop_
_audit_author_name
_audit_author_address
TQT-O
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 N4'
_chemical_formula_sum            'C44 H32 N4'
_chemical_formula_weight         616.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6668(9)
_cell_length_b                   7.6326(6)
_cell_length_c                   40.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.060(6)
_cell_angle_gamma                90
_cell_volume                     3330.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    294.52(10)
_cell_measurement_theta_max      69.5540
_cell_measurement_theta_min      10.1220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            11749
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.840
_diffrn_reflns_theta_min         4.265
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.52(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    105.00 146.00   1.00    2.00    --  108.00 111.00  30.00   41
  2  ω    137.00 174.00   1.00    2.00    --  108.00 111.00  90.00   37
  3  ω    142.00 176.00   1.00    2.00    --  108.00  77.00 150.00   34
  4  ω     91.00 136.00   1.00    2.00    --  108.00  50.00  60.00   45
  5  ω    136.00 161.00   1.00    2.00    --  108.00 111.00 -60.00   25
  6  ω     46.00 123.00   1.00    1.00    --   54.00  57.00 150.00   77
  7  ω     39.00 108.00   1.00    1.00    --   54.00  57.00  60.00   69
  8  ω     38.00 133.00   1.00    2.00    --  108.00 -38.00  30.00   95
  9  ω     64.00 119.00   1.00    2.00    --  108.00 -77.00 -30.00   55
 10  ω     98.00 126.00   1.00    2.00    --  108.00 -50.00-120.00   28
 11  ω     43.00 104.00   1.00    1.00    --   54.00-125.00 -30.00   61
 12  ω     39.00  73.00   1.00    2.00    --  108.00 -50.00-120.00   34
 13  ω     36.00  92.00   1.00    2.00    --  108.00-111.00 -90.00   56
 14  ω     35.00  80.00   1.00    1.00    --   54.00 -38.00-180.00   45
 15  ω     34.00  67.00   1.00    1.00    --    0.00  57.00-120.00   33
 16  ω    -19.00  27.00   1.00    1.00    --    0.00  57.00-120.00   46
 17  ω    -28.00  -3.00   1.00    1.00    --    0.00 -57.00   0.00   25
 18  ω    -69.00 -44.00   1.00    1.00    --    0.00 -57.00  90.00   25
 19  ω     38.00  88.00   1.00    2.00    --  108.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0176074000
_diffrn_orient_matrix_UB_12      0.1780362000
_diffrn_orient_matrix_UB_13      -0.0172351000
_diffrn_orient_matrix_UB_21      0.1368894000
_diffrn_orient_matrix_UB_22      -0.0066833000
_diffrn_orient_matrix_UB_23      -0.0112686000
_diffrn_orient_matrix_UB_31      -0.0424927000
_diffrn_orient_matrix_UB_32      -0.0950213000
_diffrn_orient_matrix_UB_33      -0.0315307000
_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                4325
_reflns_number_total             6106
_reflns_odcompleteness_completeness 98.85
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0025(2)
_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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.038
_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)+(0.0633P)²+0.2375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1517
_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), C34(H34), C31(H31), C24(H24), C36(H36), C11(H11), C6(H6), C12(H12),
 C29(H29), C22(H22), C13(H13), C26(H26), C14(H14), C38(H38), C35(H35), C20(H20),
  C5(H5), C19(H19), C3(H3), C17(H17), C32(H32), C16(H16), C30(H30), C44(H44),
 C28(H28), C43(H43), C42(H42), C23(H23), C41(H41), C25(H25), C40(H40), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N3 N 0.2296(2) 0.7875(3) 0.44865(4) 0.0624(5) Uani 1 1 d . . . . .
N4 N 0.4251(2) 1.4228(2) 0.36425(4) 0.0585(5) Uani 1 1 d . . . . .
N2 N 0.13581(19) 0.6302(3) 0.50503(4) 0.0590(5) Uani 1 1 d . . . . .
N1 N 0.0751(2) 0.5867(2) 0.66138(4) 0.0569(5) Uani 1 1 d . . . . .
C2 C 0.1534(2) 0.5533(3) 0.60609(5) 0.0566(6) Uani 1 1 d . . . . .
H2 H 0.169935 0.435770 0.610389 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4007(2) 1.3494(3) 0.33287(5) 0.0496(5) Uani 1 1 d . . . . .
C34 C 0.4216(2) 1.1737(3) 0.32720(6) 0.0596(6) Uani 1 1 d . . . . .
H34 H 0.449216 1.101881 0.344217 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1070(2) 0.6836(3) 0.68998(4) 0.0458(5) Uani 1 1 d . . . . .
C31 C 0.2502(3) 0.8676(3) 0.72003(6) 0.0672(7) Uani 1 1 d . . . . .
H31 H 0.325254 0.929490 0.721050 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2299(2) 0.8774(3) 0.47765(4) 0.0480(5) Uani 1 1 d . . . . .
C24 C -0.1252(3) 0.1151(3) 0.66885(7) 0.0684(7) Uani 1 1 d . . . . .
H24 H -0.170341 0.011524 0.670763 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2770(2) 1.0517(3) 0.47862(5) 0.0493(5) Uani 1 1 d . . . . .
C36 C 0.3648(3) 1.2100(5) 0.27084(6) 0.0819(9) Uani 1 1 d . . . . .
H36 H 0.356079 1.164548 0.249830 0.098 Uiso 1 1 calc R U . . .
C11 C 0.2841(2) 1.1321(3) 0.50865(5) 0.0588(6) Uani 1 1 d . . . . .
H11 H 0.315559 1.245522 0.510052 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0775(2) 0.8318(3) 0.62320(5) 0.0481(5) Uani 1 1 d . . . . .
H6 H 0.042231 0.902943 0.639031 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2453(2) 1.0480(3) 0.53734(5) 0.0577(6) Uani 1 1 d . . . . .
H12 H 0.253108 1.107497 0.557109 0.069 Uiso 1 1 calc R U . . .
C4 C 0.15794(19) 0.7989(3) 0.56858(4) 0.0460(5) Uani 1 1 d . . . . .
C7 C 0.1963(2) 0.8815(3) 0.53734(4) 0.0479(5) Uani 1 1 d . . . . .
C29 C 0.0606(3) 0.7812(3) 0.74418(5) 0.0634(7) Uani 1 1 d . . . . .
H29 H 0.007300 0.782210 0.761917 0.076 Uiso 1 1 calc R U . . .
C8 C 0.18726(19) 0.7934(3) 0.50643(5) 0.0467(5) Uani 1 1 d . . . . .
C22 C -0.0835(2) 0.3834(3) 0.64089(6) 0.0604(6) Uani 1 1 d . . . . .
H22 H -0.101470 0.459783 0.623726 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1335(3) 0.5512(3) 0.47663(5) 0.0657(7) Uani 1 1 d . . . . .
H13 H 0.098055 0.440135 0.474968 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0342(2) 0.3100(3) 0.68896(5) 0.0515(5) Uani 1 1 d . . . . .
H26 H 0.097083 0.335201 0.704288 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1828(3) 0.6291(3) 0.44869(5) 0.0669(7) Uani 1 1 d . . . . .
H14 H 0.182234 0.565423 0.429300 0.080 Uiso 1 1 calc R U . . .
C38 C 0.3576(3) 1.4534(3) 0.30728(5) 0.0644(6) Uani 1 1 d . . . . .
H38 H 0.339759 1.571109 0.310836 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3169(2) 1.1449(3) 0.44867(5) 0.0492(5) Uani 1 1 d . . . . .
C35 C 0.4016(3) 1.1037(4) 0.29624(7) 0.0781(8) Uani 1 1 d . . . . .
H35 H 0.413170 0.984415 0.292730 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4293(2) 1.2357(3) 0.44802(5) 0.0548(6) Uani 1 1 d . . . . .
H20 H 0.480932 1.236703 0.466580 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1049(2) 0.9009(3) 0.59290(5) 0.0478(5) Uani 1 1 d . . . . .
H5 H 0.087538 1.018265 0.588686 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4666(2) 1.3252(3) 0.42037(5) 0.0563(6) Uani 1 1 d . . . . .
H19 H 0.543521 1.382447 0.420424 0.068 Uiso 1 1 calc R U . . .
C1 C 0.1020(2) 0.6580(3) 0.63009(4) 0.0486(5) Uani 1 1 d . . . . .
C18 C 0.3897(2) 1.3300(3) 0.39252(5) 0.0495(5) Uani 1 1 d . . . . .
C3 C 0.1803(2) 0.6228(3) 0.57578(5) 0.0535(5) Uani 1 1 d . . . . .
H3 H 0.213995 0.550641 0.559869 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2770(2) 1.2396(3) 0.39307(5) 0.0499(5) Uani 1 1 d . . . . .
H17 H 0.224301 1.241115 0.374708 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2194(2) 0.7733(3) 0.69229(5) 0.0545(5) Uani 1 1 d . . . . .
H32 H 0.274723 0.770034 0.674995 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2418(2) 1.1474(3) 0.42042(5) 0.0507(5) Uani 1 1 d . . . . .
H16 H 0.166579 1.085864 0.420005 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1715(3) 0.8714(3) 0.74614(5) 0.0678(7) Uani 1 1 d . . . . .
H30 H 0.193097 0.934178 0.764899 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4678(2) 1.7005(3) 0.39146(5) 0.0533(5) Uani 1 1 d . . . . .
H44 H 0.404790 1.675962 0.406206 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0262(2) 0.6885(3) 0.71629(5) 0.0547(5) Uani 1 1 d . . . . .
H28 H -0.050236 0.629991 0.715168 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5337(3) 1.8545(3) 0.39435(6) 0.0655(7) Uani 1 1 d . . . . .
H43 H 0.515432 1.932455 0.411073 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0090(2) 0.4264(3) 0.66370(4) 0.0433(4) Uani 1 1 d . . . . .
C42 C 0.6265(3) 1.8942(4) 0.37273(7) 0.0744(8) Uani 1 1 d . . . . .
H42 H 0.671454 1.998127 0.374816 0.089 Uiso 1 1 calc R U . . .
C23 C -0.1494(2) 0.2278(4) 0.64336(7) 0.0698(7) Uani 1 1 d . . . . .
H23 H -0.210367 0.199575 0.627693 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6521(2) 1.7786(4) 0.34798(7) 0.0723(8) Uani 1 1 d . . . . .
H41 H 0.713644 1.805933 0.333001 0.087 Uiso 1 1 calc R U . . .
C25 C -0.0334(3) 0.1571(3) 0.69149(6) 0.0620(6) Uani 1 1 d . . . . .
H25 H -0.016724 0.081175 0.708807 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5873(2) 1.6217(3) 0.34506(6) 0.0609(6) Uani 1 1 d . . . . .
H40 H 0.606527 1.543573 0.328449 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4934(2) 1.5813(3) 0.36700(5) 0.0475(5) Uani 1 1 d . . . . .
C37 C 0.3410(3) 1.3818(4) 0.27644(6) 0.0763(8) Uani 1 1 d . . . . .
H37 H 0.313230 1.452612 0.259286 0.092 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
N3 C9 1.371(3) . ?
N3 C14 1.308(3) . ?
N4 C33 1.420(3) . ?
N4 C18 1.414(2) . ?
N4 C39 1.415(3) . ?
N2 C8 1.362(3) . ?
N2 C13 1.309(3) . ?
N1 C27 1.420(2) . ?
N1 C1 1.425(2) . ?
N1 C21 1.416(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.388(3) . ?
C2 C3 1.383(3) . ?
C33 C34 1.380(3) . ?
C33 C38 1.386(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(3) . ?
C27 C32 1.383(3) . ?
C27 C28 1.391(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(3) . ?
C31 C30 1.371(4) . ?
C9 C10 1.423(3) . ?
C9 C8 1.422(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.373(4) . ?
C24 C25 1.373(4) . ?
C10 C11 1.374(3) . ?
C10 C15 1.486(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(4) . ?
C36 C37 1.356(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
C6 C1 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C7 1.374(3) . ?
C4 C7 1.489(2) . ?
C4 C5 1.392(3) . ?
C4 C3 1.396(3) . ?
C7 C8 1.434(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(4) . ?
C29 C28 1.386(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(3) . ?
C22 C23 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(3) . ?
C26 H26 0.9300 . ?
C26 C21 1.386(3) . ?
C26 C25 1.376(3) . ?
C14 H14 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.383(3) . ?
C15 C20 1.385(3) . ?
C15 C16 1.394(3) . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.386(3) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.391(3) . ?
C18 C17 1.387(3) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(3) . ?
C32 H32 0.9300 . ?
C16 H16 0.9300 . ?
C30 H30 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.374(3) . ?
C44 C39 1.384(3) . ?
C28 H28 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.373(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.374(4) . ?
C23 H23 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.387(4) . ?
C25 H25 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.392(3) . ?
C37 H37 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
C14 N3 C9 117.16(19) . . ?
C18 N4 C33 119.64(18) . . ?
C18 N4 C39 120.53(17) . . ?
C39 N4 C33 119.64(17) . . ?
C13 N2 C8 117.38(19) . . ?
C27 N1 C1 119.46(17) . . ?
C21 N1 C27 120.45(16) . . ?
C21 N1 C1 119.93(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.3(2) . . ?
C34 C33 N4 120.5(2) . . ?
C34 C33 C38 118.8(2) . . ?
C38 C33 N4 120.6(2) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C32 C27 N1 120.55(19) . . ?
C32 C27 C28 118.9(2) . . ?
C28 C27 N1 120.6(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
N3 C9 C10 119.18(18) . . ?
N3 C9 C8 119.7(2) . . ?
C8 C9 C10 121.12(18) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
C9 C10 C15 122.08(18) . . ?
C11 C10 C9 117.12(18) . . ?
C11 C10 C15 120.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.5(2) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 C11 122.7(2) . . ?
C7 C12 H12 118.7 . . ?
C5 C4 C7 119.92(19) . . ?
C5 C4 C3 117.26(18) . . ?
C3 C4 C7 122.68(19) . . ?
C12 C7 C4 120.12(18) . . ?
C12 C7 C8 116.94(18) . . ?
C8 C7 C4 122.92(19) . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.3(2) . . ?
C28 C29 H29 119.3 . . ?
N2 C8 C9 120.82(19) . . ?
N2 C8 C7 119.10(18) . . ?
C9 C8 C7 120.07(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
N2 C13 H13 119.1 . . ?
N2 C13 C14 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C21 120.3(2) . . ?
N3 C14 C13 122.9(2) . . ?
N3 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C20 C15 C10 121.11(19) . . ?
C20 C15 C16 117.45(18) . . ?
C16 C15 C10 121.42(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C15 C20 H20 119.2 . . ?
C15 C20 C19 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C2 C1 N1 120.3(2) . . ?
C6 C1 N1 120.7(2) . . ?
C6 C1 C2 119.02(18) . . ?
C19 C18 N4 121.4(2) . . ?
C17 C18 N4 120.50(19) . . ?
C17 C18 C19 118.12(18) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.05(19) . . ?
C16 C17 H17 119.5 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.0(2) . . ?
C29 C30 H30 120.5 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C39 121.1(2) . . ?
C39 C44 H44 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C22 C21 N1 120.61(19) . . ?
C22 C21 C26 118.5(2) . . ?
C26 C21 N1 120.94(19) . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.2(2) . . ?
C41 C42 H42 120.4 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C44 C39 N4 120.76(19) . . ?
C44 C39 C40 118.3(2) . . ?
C40 C39 N4 120.9(2) . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?

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
N3 C9 C10 C11 -175.3(2) . . . . ?
N3 C9 C10 C15 4.9(3) . . . . ?
N3 C9 C8 N2 -5.9(3) . . . . ?
N3 C9 C8 C7 175.1(2) . . . . ?
N4 C33 C34 C35 -177.8(2) . . . . ?
N4 C33 C38 C37 176.3(2) . . . . ?
N4 C18 C17 C16 179.5(2) . . . . ?
N2 C13 C14 N3 -2.8(5) . . . . ?
N1 C27 C32 C31 179.9(2) . . . . ?
N1 C27 C28 C29 178.7(2) . . . . ?
C33 N4 C18 C19 139.9(2) . . . . ?
C33 N4 C18 C17 -39.6(3) . . . . ?
C33 N4 C39 C44 146.8(2) . . . . ?
C33 N4 C39 C40 -32.8(3) . . . . ?
C33 C34 C35 C36 2.1(4) . . . . ?
C33 C38 C37 C36 0.9(4) . . . . ?
C34 C33 C38 C37 -2.6(4) . . . . ?
C27 N1 C1 C2 136.3(2) . . . . ?
C27 N1 C1 C6 -43.6(3) . . . . ?
C27 N1 C21 C22 141.1(2) . . . . ?
C27 N1 C21 C26 -38.2(3) . . . . ?
C9 N3 C14 C13 0.4(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C15 C20 -133.4(2) . . . . ?
C9 C10 C15 C16 48.0(3) . . . . ?
C10 C9 C8 N2 176.3(2) . . . . ?
C10 C9 C8 C7 -2.7(3) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C15 C20 C19 -179.0(2) . . . . ?
C10 C15 C16 C17 177.5(2) . . . . ?
C11 C10 C15 C20 46.7(3) . . . . ?
C11 C10 C15 C16 -131.9(3) . . . . ?
C11 C12 C7 C4 179.5(2) . . . . ?
C11 C12 C7 C8 0.7(4) . . . . ?
C12 C7 C8 N2 -178.0(2) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C4 C7 C8 N2 3.3(3) . . . . ?
C4 C7 C8 C9 -177.7(2) . . . . ?
C7 C4 C5 C6 -174.7(2) . . . . ?
C7 C4 C3 C2 174.3(2) . . . . ?
C8 N2 C13 C14 0.7(4) . . . . ?
C8 C9 C10 C11 2.5(3) . . . . ?
C8 C9 C10 C15 -177.3(2) . . . . ?
C13 N2 C8 C9 3.5(4) . . . . ?
C13 N2 C8 C7 -177.4(2) . . . . ?
C14 N3 C9 C10 -178.5(2) . . . . ?
C14 N3 C9 C8 3.7(4) . . . . ?
C38 C33 C34 C35 1.1(4) . . . . ?
C15 C10 C11 C12 179.1(2) . . . . ?
C15 C20 C19 C18 1.7(4) . . . . ?
C35 C36 C37 C38 2.3(5) . . . . ?
C20 C15 C16 C17 -1.2(4) . . . . ?
C20 C19 C18 N4 179.0(2) . . . . ?
C20 C19 C18 C17 -1.5(4) . . . . ?
C5 C6 C1 N1 179.3(2) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C5 C4 C7 C12 35.8(3) . . . . ?
C5 C4 C7 C8 -145.6(2) . . . . ?
C5 C4 C3 C2 -1.4(3) . . . . ?
C19 C18 C17 C16 0.0(3) . . . . ?
C1 N1 C27 C32 -41.0(3) . . . . ?
C1 N1 C27 C28 139.7(2) . . . . ?
C1 N1 C21 C22 -34.3(3) . . . . ?
C1 N1 C21 C26 146.4(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C18 N4 C33 C34 -42.3(3) . . . . ?
C18 N4 C33 C38 138.8(2) . . . . ?
C18 N4 C39 C44 -38.2(3) . . . . ?
C18 N4 C39 C40 142.2(2) . . . . ?
C18 C17 C16 C15 1.3(4) . . . . ?
C3 C2 C1 N1 -179.6(2) . . . . ?
C3 C2 C1 C6 0.4(4) . . . . ?
C3 C4 C7 C12 -139.8(2) . . . . ?
C3 C4 C7 C8 38.8(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C32 C31 C30 C29 -0.7(4) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
C30 C31 C32 C27 1.5(4) . . . . ?
C30 C29 C28 C27 1.4(4) . . . . ?
C44 C43 C42 C41 0.5(4) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C43 C44 C39 N4 179.9(2) . . . . ?
C43 C44 C39 C40 -0.6(3) . . . . ?
C43 C42 C41 C40 -1.3(4) . . . . ?
C21 N1 C27 C32 143.7(2) . . . . ?
C21 N1 C27 C28 -35.7(3) . . . . ?
C21 N1 C1 C2 -48.3(3) . . . . ?
C21 N1 C1 C6 131.8(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C21 C26 C25 C24 1.2(4) . . . . ?
C42 C41 C40 C39 1.2(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C23 C22 C21 N1 -179.1(2) . . . . ?
C23 C22 C21 C26 0.2(4) . . . . ?
C41 C40 C39 N4 179.3(2) . . . . ?
C41 C40 C39 C44 -0.3(3) . . . . ?
C25 C24 C23 C22 -1.1(4) . . . . ?
C25 C26 C21 N1 178.0(2) . . . . ?
C25 C26 C21 C22 -1.3(3) . . . . ?
C39 N4 C33 C34 132.8(2) . . . . ?
C39 N4 C33 C38 -46.1(3) . . . . ?
C39 N4 C18 C19 -35.1(3) . . . . ?
C39 N4 C18 C17 145.4(2) . . . . ?
C39 C44 C43 C42 0.5(4) . . . . ?
C37 C36 C35 C34 -3.8(5) . . . . ?

_olex2_date_sample_data_collection 2020-06-26
_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 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.492
####################################################################### 
# 
# 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_tqt-y
_database_code_depnum_ccdc_archive 'CCDC 2108564'
loop_
_audit_author_name
_audit_author_address
TQT-Y
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 N4'
_chemical_formula_sum            'C44 H32 N4'
_chemical_formula_weight         616.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1060(4)
_cell_length_b                   16.8369(4)
_cell_length_c                   16.0046(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.763(3)
_cell_angle_gamma                90
_cell_volume                     3941.01(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    294.65(10)
_cell_measurement_theta_max      69.0690
_cell_measurement_theta_min      5.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15060
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.796
_diffrn_reflns_theta_min         4.004
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0367
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 107.00   1.00    1.00    --   54.00  57.00  90.00   45
  2  ω     62.00 178.00   1.00    1.50    --  108.00 -12.00  90.00  116
  3  ω    101.00 160.00   1.00    1.50    --  108.00 111.00 -90.00   59
  4  ω    116.00 162.00   1.00    1.50    --  108.00 111.00 -60.00   46
  5  ω     71.00 149.00   1.00    1.50    --  108.00 178.00-180.00   78
  6  ω     35.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   88
  7  ω     41.00 126.00   1.00    1.50    --  108.00 -50.00 150.00   85
  8  ω     37.00 121.00   1.00    1.50    --  108.00-125.00 -26.00   84
  9  ω     69.00  95.00   1.00    1.00    --   54.00-125.00-150.00   26
 10  ω     54.00  81.00   1.00    1.00    --   54.00 -77.00-150.00   27
 11  ω     59.00 127.00   1.00    1.50    --  108.00 -77.00 -60.00   68
 12  ω     -4.00  23.00   1.00    1.00    --    0.00  57.00  60.00   27
 13  ω     -9.00  17.00   1.00    1.00    --    0.00 -57.00  30.00   26
 14  ω    -14.00  73.00   1.00    1.00    --   54.00 -57.00   0.00   87
 15  ω    -39.00  11.00   1.00    1.00    --    0.00 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212469000
_diffrn_orient_matrix_UB_12      0.0892639000
_diffrn_orient_matrix_UB_13      -0.0178382000
_diffrn_orient_matrix_UB_21      0.1028917000
_diffrn_orient_matrix_UB_22      0.0189278000
_diffrn_orient_matrix_UB_23      0.0489602000
_diffrn_orient_matrix_UB_31      0.0078841000
_diffrn_orient_matrix_UB_32      -0.0071138000
_diffrn_orient_matrix_UB_33      -0.0923117000
_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                5635
_reflns_number_total             7263
_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.
 
 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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0016(3)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.055
_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)+(0.0735P)²+0.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1520
_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:
 C25(H25), C22(H22), C29(H29), C32(H32), C12(H12), C2(H2), C38(H38), C42(H42),
 C5(H5), C31(H31), C11(H11), C24(H24), C6(H6), C44(H44), C20(H20), C17(H17),
 C19(H19), C26(H26), C43(H43), C35(H35), C41(H41), C16(H16), C14(H14), C23(H23),
  C34(H34), C3(H3), C37(H37), C40(H40), C30(H30), C28(H28), C13(H13), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N3 N 0.14826(10) 0.61553(11) 0.54053(10) 0.0674(4) Uani 1 1 d . . . . .
N1 N -0.00851(9) 0.63943(11) 1.01472(9) 0.0607(4) Uani 1 1 d . . . . .
N2 N 0.04590(10) 0.61818(12) 0.64589(10) 0.0696(5) Uani 1 1 d . . . . .
N4 N 0.51823(9) 0.63784(11) 0.48595(9) 0.0616(4) Uani 1 1 d . . . . .
C18 C 0.46128(10) 0.63844(11) 0.53284(10) 0.0507(4) Uani 1 1 d . . . . .
C25 C -0.24823(16) 0.6749(2) 0.97415(17) 0.1034(9) Uani 1 1 d . . . . .
H25 H -0.280394 0.701130 1.002427 0.124 Uiso 1 1 calc R U . . .
C22 C -0.15282(12) 0.59590(12) 0.89226(12) 0.0629(5) Uani 1 1 d . . . . .
H22 H -0.121034 0.568369 0.864506 0.075 Uiso 1 1 calc R U . . .
C8 C 0.13831(10) 0.62876(11) 0.68682(11) 0.0517(4) Uani 1 1 d . . . . .
C33 C 0.48078(11) 0.64395(12) 0.38842(11) 0.0556(4) Uani 1 1 d . . . . .
C1 C 0.04082(11) 0.64178(11) 0.95917(11) 0.0526(4) Uani 1 1 d . . . . .
C29 C 0.05290(15) 0.55881(14) 1.24884(13) 0.0728(6) Uani 1 1 d . . . . .
H29 H 0.030880 0.521881 1.277801 0.087 Uiso 1 1 calc R U . . .
C7 C 0.18284(11) 0.63924(10) 0.78440(11) 0.0508(4) Uani 1 1 d . . . . .
C32 C 0.11713(12) 0.66713(12) 1.16233(12) 0.0623(4) Uani 1 1 d . . . . .
H32 H 0.139863 0.704113 1.134079 0.075 Uiso 1 1 calc R U . . .
C15 C 0.34479(10) 0.63717(10) 0.62422(10) 0.0493(4) Uani 1 1 d . . . . .
C12 C 0.27592(11) 0.64753(11) 0.82257(11) 0.0547(4) Uani 1 1 d . . . . .
H12 H 0.306569 0.653445 0.886022 0.066 Uiso 1 1 calc R U . . .
C2 C 0.00921(11) 0.68698(12) 0.87937(11) 0.0579(4) Uani 1 1 d . . . . .
H2 H -0.042572 0.718377 0.864343 0.069 Uiso 1 1 calc R U . . .
C38 C 0.52257(14) 0.69167(14) 0.34691(14) 0.0729(6) Uani 1 1 d . . . . .
H38 H 0.574882 0.720165 0.382845 0.087 Uiso 1 1 calc R U . . .
C10 C 0.28713(10) 0.63758(10) 0.67618(10) 0.0497(4) Uani 1 1 d . . . . .
C42 C 0.80350(13) 0.61923(17) 0.62840(15) 0.0835(7) Uani 1 1 d . . . . .
H42 H 0.866833 0.615915 0.658924 0.100 Uiso 1 1 calc R U . . .
C5 C 0.16536(11) 0.59811(11) 0.92545(11) 0.0537(4) Uani 1 1 d . . . . .
H5 H 0.219225 0.569258 0.942445 0.064 Uiso 1 1 calc R U . . .
C31 C 0.16255(14) 0.65366(14) 1.25589(14) 0.0751(6) Uani 1 1 d . . . . .
H31 H 0.215985 0.681576 1.289800 0.090 Uiso 1 1 calc R U . . .
C11 C 0.32680(11) 0.64746(11) 0.77014(11) 0.0556(4) Uani 1 1 d . . . . .
H11 H 0.389795 0.654343 0.799846 0.067 Uiso 1 1 calc R U . . .
C24 C -0.29479(15) 0.63407(19) 0.89429(18) 0.0982(9) Uani 1 1 d . . . . .
H24 H -0.358362 0.632783 0.868091 0.118 Uiso 1 1 calc R U . . .
C6 C 0.12042(11) 0.59769(11) 0.98236(11) 0.0542(4) Uani 1 1 d . . . . .
H6 H 0.143406 0.567907 1.036251 0.065 Uiso 1 1 calc R U . . .
C21 C -0.10540(11) 0.63768(12) 0.97282(11) 0.0563(4) Uani 1 1 d . . . . .
C39 C 0.61472(11) 0.63122(12) 0.53530(11) 0.0545(4) Uani 1 1 d . . . . .
C9 C 0.19048(11) 0.62768(11) 0.63356(11) 0.0511(4) Uani 1 1 d . . . . .
C27 C 0.03838(11) 0.62596(10) 1.11095(10) 0.0498(4) Uani 1 1 d . . . . .
C44 C 0.66240(13) 0.68019(14) 0.60903(12) 0.0683(5) Uani 1 1 d . . . . .
H44 H 0.631389 0.717837 0.627660 0.082 Uiso 1 1 calc R U . . .
C20 C 0.42850(11) 0.59835(11) 0.66003(11) 0.0527(4) Uani 1 1 d . . . . .
H20 H 0.446534 0.571529 0.715682 0.063 Uiso 1 1 calc R U . . .
C17 C 0.37823(11) 0.67904(11) 0.49703(11) 0.0543(4) Uani 1 1 d . . . . .
H17 H 0.361179 0.707374 0.442458 0.065 Uiso 1 1 calc R U . . .
C19 C 0.48587(11) 0.59828(11) 0.61570(11) 0.0539(4) Uani 1 1 d . . . . .
H19 H 0.541247 0.571219 0.641403 0.065 Uiso 1 1 calc R U . . .
C26 C -0.15416(13) 0.67755(16) 1.01319(13) 0.0793(6) Uani 1 1 d . . . . .
H26 H -0.123263 0.706322 1.067002 0.095 Uiso 1 1 calc R U . . .
C43 C 0.75641(14) 0.67326(16) 0.65528(14) 0.0794(6) Uani 1 1 d . . . . .
H43 H 0.787990 0.705956 0.705474 0.095 Uiso 1 1 calc R U . . .
C35 C 0.36868(16) 0.60919(16) 0.23849(14) 0.0844(7) Uani 1 1 d . . . . .
H35 H 0.315765 0.581792 0.201776 0.101 Uiso 1 1 calc R U . . .
C41 C 0.75643(14) 0.57016(15) 0.55619(16) 0.0799(6) Uani 1 1 d . . . . .
H41 H 0.788067 0.532730 0.538049 0.096 Uiso 1 1 calc R U . . .
C16 C 0.32089(11) 0.67779(11) 0.54142(11) 0.0535(4) Uani 1 1 d . . . . .
H16 H 0.265312 0.704531 0.515606 0.064 Uiso 1 1 calc R U . . .
C14 C 0.05980(13) 0.60865(17) 0.50440(13) 0.0848(7) Uani 1 1 d . . . . .
H14 H 0.029061 0.602776 0.440953 0.102 Uiso 1 1 calc R U . . .
C23 C -0.24728(14) 0.59502(15) 0.85300(14) 0.0775(6) Uani 1 1 d . . . . .
H23 H -0.278828 0.567747 0.798196 0.093 Uiso 1 1 calc R U . . .
C4 C 0.13215(11) 0.64060(10) 0.84328(11) 0.0512(4) Uani 1 1 d . . . . .
C34 C 0.40374(13) 0.60151(13) 0.33332(12) 0.0657(5) Uani 1 1 d . . . . .
H34 H 0.375560 0.567965 0.359766 0.079 Uiso 1 1 calc R U . . .
C3 C 0.05351(11) 0.68598(12) 0.82209(11) 0.0566(4) Uani 1 1 d . . . . .
H3 H 0.030588 0.716057 0.768424 0.068 Uiso 1 1 calc R U . . .
C37 C 0.48661(19) 0.69704(17) 0.25205(17) 0.0903(8) Uani 1 1 d . . . . .
H37 H 0.515148 0.729223 0.224705 0.108 Uiso 1 1 calc R U . . .
C40 C 0.66206(13) 0.57523(13) 0.50936(14) 0.0669(5) Uani 1 1 d . . . . .
H40 H 0.630762 0.541010 0.460631 0.080 Uiso 1 1 calc R U . . .
C30 C 0.13063(15) 0.60033(15) 1.29945(13) 0.0776(6) Uani 1 1 d . . . . .
H30 H 0.161299 0.592364 1.362583 0.093 Uiso 1 1 calc R U . . .
C28 C 0.00626(12) 0.57096(12) 1.15474(12) 0.0603(4) Uani 1 1 d . . . . .
H28 H -0.046564 0.542182 1.121076 0.072 Uiso 1 1 calc R U . . .
C13 C 0.00867(13) 0.60970(18) 0.55698(13) 0.0877(8) Uani 1 1 d . . . . .
H13 H -0.054488 0.604092 0.526992 0.105 Uiso 1 1 calc R U . . .
C36 C 0.4102(2) 0.65598(19) 0.19818(16) 0.0946(8) Uani 1 1 d . . . . .
H36 H 0.386591 0.659876 0.134434 0.114 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
N3 C9 1.369(2) . ?
N3 C14 1.299(2) . ?
N1 C1 1.4196(18) . ?
N1 C21 1.417(2) . ?
N1 C27 1.4210(19) . ?
N2 C8 1.364(2) . ?
N2 C13 1.300(2) . ?
N4 C18 1.4076(18) . ?
N4 C33 1.422(2) . ?
N4 C39 1.422(2) . ?
C18 C17 1.394(2) . ?
C18 C19 1.390(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.366(4) . ?
C25 C26 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.384(3) . ?
C22 C23 1.382(3) . ?
C8 C7 1.430(2) . ?
C8 C9 1.426(2) . ?
C33 C38 1.384(2) . ?
C33 C34 1.382(3) . ?
C1 C2 1.387(2) . ?
C1 C6 1.391(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(3) . ?
C29 C28 1.388(3) . ?
C7 C12 1.369(2) . ?
C7 C4 1.483(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(3) . ?
C32 C27 1.375(2) . ?
C15 C10 1.4835(19) . ?
C15 C20 1.388(2) . ?
C15 C16 1.395(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.383(3) . ?
C10 C11 1.376(2) . ?
C10 C9 1.424(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.364(3) . ?
C42 C41 1.364(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C5 C4 1.392(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.363(3) . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.371(3) . ?
C6 H6 0.9300 . ?
C21 C26 1.382(2) . ?
C39 C44 1.379(3) . ?
C39 C40 1.381(3) . ?
C27 C28 1.386(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(2) . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C43 H43 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.386(3) . ?
C35 C36 1.358(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(3) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.403(3) . ?
C23 H23 0.9300 . ?
C4 C3 1.394(2) . ?
C34 H34 0.9300 . ?
C3 H3 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.359(4) . ?
C40 H40 0.9300 . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C36 H36 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
C14 N3 C9 116.75(14) . . ?
C1 N1 C27 120.02(13) . . ?
C21 N1 C1 119.89(13) . . ?
C21 N1 C27 119.31(12) . . ?
C13 N2 C8 116.77(14) . . ?
C18 N4 C33 120.87(13) . . ?
C18 N4 C39 120.59(13) . . ?
C33 N4 C39 118.54(12) . . ?
C17 C18 N4 120.78(14) . . ?
C19 C18 N4 121.08(14) . . ?
C19 C18 C17 118.14(13) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.14(18) . . ?
N2 C8 C7 119.20(13) . . ?
N2 C8 C9 120.61(14) . . ?
C9 C8 C7 120.18(14) . . ?
C38 C33 N4 120.07(17) . . ?
C34 C33 N4 121.17(16) . . ?
C34 C33 C38 118.75(17) . . ?
C2 C1 N1 120.40(15) . . ?
C2 C1 C6 118.70(14) . . ?
C6 C1 N1 120.88(15) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.89(19) . . ?
C28 C29 H29 119.6 . . ?
C8 C7 C4 122.54(14) . . ?
C12 C7 C8 117.03(13) . . ?
C12 C7 C4 120.42(14) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.13(19) . . ?
C20 C15 C10 119.91(14) . . ?
C20 C15 C16 117.20(13) . . ?
C16 C15 C10 122.82(14) . . ?
C7 C12 H12 118.7 . . ?
C7 C12 C11 122.70(15) . . ?
C11 C12 H12 118.7 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.88(16) . . ?
C3 C2 H2 119.6 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.1(2) . . ?
C37 C38 H38 120.0 . . ?
C11 C10 C15 120.01(14) . . ?
C11 C10 C9 116.86(13) . . ?
C9 C10 C15 123.13(14) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.09(19) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.72(15) . . ?
C4 C5 H5 119.1 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.42(15) . . ?
C10 C11 H11 118.8 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.05(15) . . ?
C5 C6 H6 120.0 . . ?
C22 C21 N1 121.33(15) . . ?
C26 C21 N1 119.82(17) . . ?
C26 C21 C22 118.85(17) . . ?
C44 C39 N4 121.03(16) . . ?
C44 C39 C40 119.04(17) . . ?
C40 C39 N4 119.93(17) . . ?
N3 C9 C8 120.24(14) . . ?
N3 C9 C10 118.95(13) . . ?
C10 C9 C8 120.80(14) . . ?
C32 C27 N1 120.40(15) . . ?
C32 C27 C28 118.72(15) . . ?
C28 C27 N1 120.88(15) . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.12(15) . . ?
C19 C20 H20 118.9 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.95(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.34(15) . . ?
C20 C19 H19 119.8 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C42 C43 C44 121.1(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C36 C35 C34 121.2(2) . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C40 121.0(2) . . ?
C40 C41 H41 119.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.23(15) . . ?
C17 C16 H16 119.4 . . ?
N3 C14 H14 118.6 . . ?
N3 C14 C13 122.82(17) . . ?
C13 C14 H14 118.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C5 C4 C7 119.76(15) . . ?
C5 C4 C3 117.51(14) . . ?
C3 C4 C7 122.67(15) . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C2 C3 C4 121.06(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.87(18) . . ?
C31 C30 H30 120.6 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.02(18) . . ?
C27 C28 H28 120.0 . . ?
N2 C13 C14 122.72(17) . . ?
N2 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C35 C36 C37 119.3(2) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 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
N3 C14 C13 N2 0.5(5) . . . . ?
N1 C1 C2 C3 -176.10(17) . . . . ?
N1 C1 C6 C5 177.27(17) . . . . ?
N1 C21 C26 C25 -178.6(2) . . . . ?
N1 C27 C28 C29 -179.82(17) . . . . ?
N2 C8 C7 C12 178.31(18) . . . . ?
N2 C8 C7 C4 -1.2(3) . . . . ?
N2 C8 C9 N3 -0.4(3) . . . . ?
N2 C8 C9 C10 -179.11(18) . . . . ?
N4 C18 C17 C16 178.04(17) . . . . ?
N4 C18 C19 C20 -178.91(17) . . . . ?
N4 C33 C38 C37 179.41(19) . . . . ?
N4 C33 C34 C35 179.63(18) . . . . ?
N4 C39 C44 C43 -179.22(18) . . . . ?
N4 C39 C40 C41 178.44(17) . . . . ?
C18 N4 C33 C38 137.93(19) . . . . ?
C18 N4 C33 C34 -43.5(3) . . . . ?
C18 N4 C39 C44 -50.5(3) . . . . ?
C18 N4 C39 C40 129.67(19) . . . . ?
C18 C17 C16 C15 1.2(3) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C8 N2 C13 C14 2.0(4) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C7 C4 C5 135.22(18) . . . . ?
C8 C7 C4 C3 -47.7(3) . . . . ?
C33 N4 C18 C17 -29.4(3) . . . . ?
C33 N4 C18 C19 150.17(18) . . . . ?
C33 N4 C39 C44 129.40(19) . . . . ?
C33 N4 C39 C40 -50.4(3) . . . . ?
C33 C38 C37 C36 0.0(4) . . . . ?
C1 N1 C21 C22 36.8(3) . . . . ?
C1 N1 C21 C26 -143.97(19) . . . . ?
C1 N1 C27 C32 46.9(2) . . . . ?
C1 N1 C27 C28 -132.72(18) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C8 C9 N3 178.25(17) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C12 C11 C10 -1.2(3) . . . . ?
C7 C4 C3 C2 -178.71(17) . . . . ?
C32 C31 C30 C29 1.0(3) . . . . ?
C32 C27 C28 C29 0.6(3) . . . . ?
C15 C10 C11 C12 -179.34(17) . . . . ?
C15 C10 C9 N3 1.4(3) . . . . ?
C15 C10 C9 C8 -179.86(16) . . . . ?
C15 C20 C19 C18 0.6(3) . . . . ?
C12 C7 C4 C5 -44.2(2) . . . . ?
C12 C7 C4 C3 132.80(19) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C38 C33 C34 C35 -1.8(3) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
C10 C15 C20 C19 -178.01(16) . . . . ?
C10 C15 C16 C17 177.03(17) . . . . ?
C42 C41 C40 C39 0.7(3) . . . . ?
C5 C4 C3 C2 -1.6(3) . . . . ?
C31 C32 C27 N1 -179.88(17) . . . . ?
C31 C32 C27 C28 -0.3(3) . . . . ?
C11 C10 C9 N3 -178.27(18) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
C6 C5 C4 C7 180.00(16) . . . . ?
C6 C5 C4 C3 2.8(3) . . . . ?
C21 N1 C1 C2 38.8(3) . . . . ?
C21 N1 C1 C6 -139.84(19) . . . . ?
C21 N1 C27 C32 -143.22(18) . . . . ?
C21 N1 C27 C28 37.2(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C39 N4 C18 C17 150.47(18) . . . . ?
C39 N4 C18 C19 -29.9(3) . . . . ?
C39 N4 C33 C38 -42.0(3) . . . . ?
C39 N4 C33 C34 136.63(19) . . . . ?
C39 C44 C43 C42 0.9(3) . . . . ?
C9 N3 C14 C13 -2.9(4) . . . . ?
C9 C8 C7 C12 -0.3(3) . . . . ?
C9 C8 C7 C4 -179.81(16) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C27 N1 C1 C2 -151.38(18) . . . . ?
C27 N1 C1 C6 30.0(3) . . . . ?
C27 N1 C21 C22 -133.14(19) . . . . ?
C27 N1 C21 C26 46.1(3) . . . . ?
C27 C32 C31 C30 -0.5(3) . . . . ?
C44 C39 C40 C41 -1.4(3) . . . . ?
C20 C15 C10 C11 40.6(2) . . . . ?
C20 C15 C10 C9 -139.07(18) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C19 C18 C17 C16 -1.6(3) . . . . ?
C26 C25 C24 C23 0.4(4) . . . . ?
C43 C42 C41 C40 0.8(3) . . . . ?
C41 C42 C43 C44 -1.6(3) . . . . ?
C16 C15 C10 C11 -136.22(19) . . . . ?
C16 C15 C10 C9 44.1(3) . . . . ?
C16 C15 C20 C19 -1.0(3) . . . . ?
C14 N3 C9 C8 2.8(3) . . . . ?
C14 N3 C9 C10 -178.5(2) . . . . ?
C23 C22 C21 N1 179.83(18) . . . . ?
C23 C22 C21 C26 0.6(3) . . . . ?
C4 C7 C12 C11 -179.35(17) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C40 C39 C44 C43 0.6(3) . . . . ?
C30 C29 C28 C27 -0.1(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C13 N2 C8 C7 179.3(2) . . . . ?
C13 N2 C8 C9 -2.0(3) . . . . ?
C36 C35 C34 C33 2.0(3) . . . . ?

_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 0.000 0.500 463.5 121.7 ?
2 0.500 0.500 1.000 463.5 121.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-06-26
_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_wzj_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2108566'
loop_
_audit_author_name
_audit_author_address
TQT-R
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C0.5 Cl1.5, C H Cl3, C44 H32 N4'
_chemical_formula_sum            'C45.50 H33 Cl4.50 N4'
_chemical_formula_weight         795.28
_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'
Cl Cl 0.3639 0.7018 '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                   16.0781(3)
_cell_length_b                   16.8421(3)
_cell_length_c                   16.0082(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.015(2)
_cell_angle_gamma                90
_cell_volume                     3928.22(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11804
_cell_measurement_temperature    301.33(17)
_cell_measurement_theta_max      75.7370
_cell_measurement_theta_min      3.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22929
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.355
_diffrn_reflns_theta_min         4.022
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.33(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.30    --   46.57  55.00-123.00   50
  2  ω     91.00 176.00   0.50    1.08    --  104.25  55.00-123.00  170
  3  ω    128.00 178.00   0.50    1.08    --  104.25  30.00-180.00  100
  4  ω     72.00 103.00   0.50    1.08    --  104.25 -94.00-120.00   62
  5  ω     61.00 112.00   0.50    1.08    --  104.25-125.00-180.00  102
  6  ω    -53.00  26.00   0.50    0.30    --  -46.57  55.00-123.00  158
  7  ω    -25.00  60.00   0.50    0.30    --   46.57 -55.00  93.00  170
  8  ω     32.00  63.00   0.50    1.08    --  104.25 -55.00  93.00   62
  9  ω     43.00  69.00   0.50    1.08    --  104.25 -61.00 -30.00   52
 10  ω     38.00  72.00   0.50    1.08    --  104.25 -61.00 -60.00   68
 11  ω     32.00  57.00   0.50    1.08    --  104.25 -61.00-120.00   50
 12  ω    -59.00 -29.00   0.50    1.08    -- -102.00  61.00-180.00   60
 13  ω    -66.00 -41.00   0.50    1.08    -- -102.00  61.00 -90.00   50
 14  ω    -61.00 -29.00   0.50    1.08    -- -102.00  55.00-123.00   64
 15  ω    -67.00 -41.00   0.50    1.08    -- -102.00  61.00 -30.00   52
 16  ω    -69.00 -34.00   0.50    1.08    -- -102.00  61.00   0.00   70
 17  ω    -61.00 -32.00   0.50    1.08    -- -102.00  61.00  60.00   58
 18  ω   -114.00 -89.00   0.50    1.08    -- -102.00 -45.00 150.00   50
 19  ω   -155.00-130.00   0.50    1.08    -- -102.00 -55.00  93.00   50
 20  ω    -58.00 -30.00   0.50    1.08    -- -102.00 125.00-120.00   56
 21  ω   -172.00-122.00   0.50    1.08    -- -102.00 -45.00 150.00  100
 22  ω   -116.00 -39.00   0.50    0.30    --  -46.57 -55.00  93.00  154
 23  ω   -166.00-136.00   0.50    1.08    -- -102.00 -77.00-150.00   60
 24  ω   -171.00-108.00   0.50    1.08    -- -102.00 -61.00-180.00  126
 25  ω   -124.00 -99.00   0.50    1.08    -- -102.00 -77.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183245000
_diffrn_orient_matrix_UB_12      0.0587660000
_diffrn_orient_matrix_UB_13      -0.0796731000
_diffrn_orient_matrix_UB_21      -0.1038306000
_diffrn_orient_matrix_UB_22      -0.0150032000
_diffrn_orient_matrix_UB_23      -0.0357898000
_diffrn_orient_matrix_UB_31      -0.0071964000
_diffrn_orient_matrix_UB_32      0.0685097000
_diffrn_orient_matrix_UB_33      0.0603927000
_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                5597
_reflns_number_total             7500
_reflns_odcompleteness_completeness 98.72
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.079
_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)+(0.1263P)²+1.9947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2') \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3') \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) Cl5(0.5) Cl1'(0.5) H45(0.5) H45A(0.5) C46(0.5)
 Cl3'(0.5) Cl1(0.5) Cl2'(0.5)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C45(H45A)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C32(H32), C11(H11), C31(H31), C13(H13), C29(H29), C14(H14),
 C28(H28), C34(H34), C40(H40), C4(H4), C5(H5), C26(H26), C44(H44), C22(H22),
 C16(H16), C20(H20), C43(H43), C25(H25), C41(H41), C35(H35), C42(H42), C23(H23),
  C17(H17), C38(H38), C19(H19), C24(H24), C18(H18), C8(H8), C7(H7), C36(H36),
 C37(H37)
;
_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
Cl4 Cl 1.05325(12) 1.00333(13) 0.44548(11) 0.1463(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7233(3) 1.1835(2) 0.1454(3) 0.1251(12) Uani 0.5 1 d . U P A 1
N4 N 0.49432(15) 0.86262(18) 0.51672(15) 0.0624(7) Uani 1 1 d . . . . .
N3 N 1.02106(15) 0.86006(18) -0.01238(15) 0.0643(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6448(2) 1.0951(3) 0.2426(3) 0.1426(12) Uani 0.5 1 d . U P A 1
Cl5 Cl 1.02351(19) 0.86527(17) 0.51341(19) 0.1154(8) Uani 0.5 1 d . . P . .
N2 N 0.55176(17) 0.88445(19) 0.15156(17) 0.0706(7) Uani 1 1 d . . . . .
N1 N 0.65368(17) 0.88642(19) 0.04594(16) 0.0695(7) Uani 1 1 d . . . . .
C9 C 0.85052(17) 0.86446(18) 0.12908(18) 0.0527(6) Uani 1 1 d . . . . .
Cl1' Cl 0.8331(3) 1.0776(4) 0.2291(3) 0.176(2) Uani 0.5 1 d . U P A 2
C12 C 0.96518(17) 0.86061(18) 0.03601(17) 0.0529(6) Uani 1 1 d . . . . .
C21 C 1.11805(17) 0.86825(19) 0.03585(18) 0.0553(6) Uani 1 1 d . . . . .
C39 C 0.54082(17) 0.87394(17) 0.61370(17) 0.0516(6) Uani 1 1 d . . . . .
C6 C 0.79372(18) 0.86565(18) 0.18208(18) 0.0532(6) Uani 1 1 d . . . . .
C10 C 0.82525(18) 0.82270(18) 0.04713(18) 0.0548(6) Uani 1 1 d . . . . .
H10 H 0.769407 0.795979 0.022285 0.066 Uiso 1 1 calc R U . . .
C32 C 0.67061(18) 0.90571(18) 0.43108(18) 0.0551(6) Uani 1 1 d . . . . .
H32 H 0.724276 0.935206 0.448711 0.066 Uiso 1 1 calc R U . . .
C3 C 0.68964(18) 0.86569(18) 0.29043(18) 0.0535(6) Uani 1 1 d . . . . .
C11 C 0.88200(18) 0.82029(19) 0.00195(18) 0.0557(6) Uani 1 1 d . . . . .
H11 H 0.864119 0.791137 -0.052218 0.067 Uiso 1 1 calc R U . . .
C15 C 0.98199(19) 0.85507(19) -0.11005(18) 0.0566(7) Uani 1 1 d . . . . .
C31 C 0.62465(19) 0.90521(18) 0.48702(18) 0.0557(6) Uani 1 1 d . . . . .
H31 H 0.647213 0.934675 0.541242 0.067 Uiso 1 1 calc R U . . .
C13 C 0.99122(18) 0.90166(18) 0.11816(18) 0.0560(7) Uani 1 1 d . . . . .
H13 H 1.047122 0.928293 0.142976 0.067 Uiso 1 1 calc R U . . .
C29 C 0.51461(19) 0.81544(19) 0.38310(19) 0.0592(7) Uani 1 1 d . . . . .
H29 H 0.463122 0.783361 0.367563 0.071 Uiso 1 1 calc R U . . .
C27 C 0.63852(18) 0.86319(18) 0.34909(18) 0.0538(6) Uani 1 1 d . . . . .
C30 C 0.54490(18) 0.86092(18) 0.46271(18) 0.0540(6) Uani 1 1 d . . . . .
C2 C 0.64445(17) 0.87468(18) 0.19242(18) 0.0532(6) Uani 1 1 d . . . . .
C33 C 0.39705(18) 0.8643(2) 0.47352(18) 0.0586(7) Uani 1 1 d . . . . .
C14 C 0.93493(18) 0.90336(18) 0.16345(18) 0.0552(6) Uani 1 1 d . . . . .
H14 H 0.953839 0.931290 0.218549 0.066 Uiso 1 1 calc R U . . .
C28 C 0.55999(19) 0.81719(19) 0.32649(19) 0.0593(7) Uani 1 1 d . . . . .
H28 H 0.537750 0.787254 0.272620 0.071 Uiso 1 1 calc R U . . .
C1 C 0.69628(18) 0.87521(17) 0.13901(18) 0.0521(6) Uani 1 1 d . . . . .
C34 C 0.3500(2) 0.9040(2) 0.39125(19) 0.0621(7) Uani 1 1 d . . . . .
H34 H 0.382111 0.930408 0.363049 0.075 Uiso 1 1 calc R U . . .
C40 C 0.6195(2) 0.8315(2) 0.6657(2) 0.0623(7) Uani 1 1 d . . . . .
H40 H 0.642277 0.794975 0.637132 0.075 Uiso 1 1 calc R U . . .
C4 C 0.78369(19) 0.8588(2) 0.32939(19) 0.0590(7) Uani 1 1 d . . . . .
H4 H 0.814824 0.854462 0.393126 0.071 Uiso 1 1 calc R U . . .
C5 C 0.83434(19) 0.8581(2) 0.27623(19) 0.0605(7) Uani 1 1 d . . . . .
H5 H 0.897739 0.852227 0.305959 0.073 Uiso 1 1 calc R U . . .
C26 C 1.1677(2) 0.8190(2) 0.1098(2) 0.0665(8) Uani 1 1 d . . . . .
H26 H 1.137888 0.781132 0.129486 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5082(2) 0.9283(2) 0.65820(19) 0.0623(7) Uani 1 1 d . . . . .
H44 H 0.455790 0.957917 0.624630 0.075 Uiso 1 1 calc R U . . .
C22 C 1.1642(2) 0.9241(2) 0.0085(2) 0.0677(8) Uani 1 1 d . . . . .
H22 H 1.131773 0.957837 -0.040578 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9038(2) 0.8975(2) -0.1641(2) 0.0657(7) Uani 1 1 d . . . . .
H16 H 0.875748 0.929931 -0.136498 0.079 Uiso 1 1 calc R U . . .
C20 C 1.0227(2) 0.8083(2) -0.1531(2) 0.0734(9) Uani 1 1 d . . . . .
H20 H 1.075579 0.779781 -0.118063 0.088 Uiso 1 1 calc R U . . .
C43 C 0.5545(3) 0.9383(2) 0.7531(2) 0.0770(9) Uani 1 1 d . . . . .
H43 H 0.532462 0.974532 0.782732 0.092 Uiso 1 1 calc R U . . .
C25 C 1.2622(2) 0.8271(3) 0.1540(2) 0.0785(10) Uani 1 1 d . . . . .
H25 H 1.295464 0.794698 0.204133 0.094 Uiso 1 1 calc R U . . .
C41 C 0.6643(2) 0.8431(2) 0.7597(2) 0.0751(9) Uani 1 1 d . . . . .
H41 H 0.717549 0.814583 0.793709 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2552(2) 0.9046(2) 0.3510(2) 0.0787(10) Uani 1 1 d . . . . .
H35 H 0.223831 0.930687 0.295227 0.094 Uiso 1 1 calc R U . . .
C42 C 0.6319(3) 0.8957(3) 0.8036(2) 0.0790(10) Uani 1 1 d . . . . .
H42 H 0.662058 0.902403 0.867067 0.095 Uiso 1 1 calc R U . . .
C23 C 1.2584(2) 0.9299(3) 0.0538(3) 0.0808(10) Uani 1 1 d . . . . .
H23 H 1.288888 0.967916 0.034958 0.097 Uiso 1 1 calc R U . . .
C17 C 0.8671(3) 0.8917(3) -0.2596(2) 0.0836(11) Uani 1 1 d . . . . .
H17 H 0.814197 0.919701 -0.295660 0.100 Uiso 1 1 calc R U . . .
C38 C 0.3473(2) 0.8260(3) 0.5141(2) 0.0884(12) Uani 1 1 d . . . . .
H38 H 0.377690 0.798417 0.569047 0.106 Uiso 1 1 calc R U . . .
C19 C 0.9850(3) 0.8039(3) -0.2487(3) 0.0895(12) Uani 1 1 d . . . . .
H19 H 1.012761 0.772189 -0.277217 0.107 Uiso 1 1 calc R U . . .
C24 C 1.3076(2) 0.8813(3) 0.1255(3) 0.0814(10) Uani 1 1 d . . . . .
H24 H 1.371268 0.884994 0.154676 0.098 Uiso 1 1 calc R U . . .
C18 C 0.9085(3) 0.8450(3) -0.3008(2) 0.0913(13) Uani 1 1 d . . . . .
H18 H 0.883886 0.841626 -0.364685 0.110 Uiso 1 1 calc R U . . .
C8 C 0.5137(2) 0.8922(3) 0.0626(2) 0.0864(12) Uani 1 1 d . . . . .
H8 H 0.450203 0.897343 0.032704 0.104 Uiso 1 1 calc R U . . .
C7 C 0.5645(2) 0.8931(3) 0.0093(2) 0.0888(12) Uani 1 1 d . . . . .
H7 H 0.533315 0.898729 -0.054298 0.107 Uiso 1 1 calc R U . . .
C36 C 0.2067(3) 0.8671(4) 0.3922(3) 0.1051(15) Uani 1 1 d . . . . .
H36 H 0.142902 0.867926 0.364892 0.126 Uiso 1 1 calc R U . . .
C37 C 0.2527(3) 0.8288(4) 0.4732(3) 0.1128(18) Uani 1 1 d . . . . .
H37 H 0.219929 0.803958 0.501764 0.135 Uiso 1 1 calc R U . . .
C45 C 0.7349(5) 1.0934(5) 0.2144(6) 0.160(3) Uani 1 1 d . . . . .
H45 H 0.728963 1.046958 0.175435 0.191 Uiso 0.5 1 calc R U P A 1
H45A H 0.704404 1.044113 0.184606 0.191 Uiso 0.5 1 calc R U P A 2
C46 C 1.0415(7) 0.9693(7) 0.5327(7) 0.111(3) Uani 0.5 1 d . U P . .
Cl3' Cl 0.7153(4) 1.0936(3) 0.3173(4) 0.1760(17) Uani 0.5 1 d . U P A 2
Cl1 Cl 0.8390(3) 1.0903(3) 0.3058(5) 0.227(3) Uani 0.5 1 d . U P A 1
Cl2' Cl 0.6724(6) 1.1589(7) 0.1423(5) 0.283(5) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl4 C46 1.593(11) . ?
Cl4 C46 1.763(11) 3_776 ?
Cl2 C45 1.838(9) . ?
N4 C39 1.423(3) . ?
N4 C30 1.416(3) . ?
N4 C33 1.418(3) . ?
N3 C12 1.413(3) . ?
N3 C21 1.424(3) . ?
N3 C15 1.420(3) . ?
Cl3 C45 1.691(7) . ?
Cl5 C46 1.781(13) . ?
N2 C2 1.361(3) . ?
N2 C8 1.298(4) . ?
N1 C1 1.364(3) . ?
N1 C7 1.305(4) . ?
C9 C6 1.486(3) . ?
C9 C10 1.389(4) . ?
C9 C14 1.394(4) . ?
Cl1' C45 1.517(7) . ?
C12 C11 1.389(4) . ?
C12 C13 1.385(4) . ?
C21 C26 1.388(4) . ?
C21 C22 1.380(4) . ?
C39 C40 1.382(4) . ?
C39 C44 1.392(4) . ?
C6 C1 1.429(4) . ?
C6 C5 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(3) . ?
C32 C27 1.389(4) . ?
C3 C27 1.487(3) . ?
C3 C2 1.431(4) . ?
C3 C4 1.375(4) . ?
C11 H11 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C20 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(4) . ?
C29 C28 1.383(3) . ?
C27 C28 1.393(4) . ?
C2 C1 1.424(3) . ?
C33 C34 1.383(4) . ?
C33 C38 1.385(4) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(4) . ?
C5 H5 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.385(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.365(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.362(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(6) . ?
C42 H42 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.359(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.349(7) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.408(4) . ?
C7 H7 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.353(7) . ?
C37 H37 0.9300 . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 Cl3' 1.803(9) . ?
C45 Cl1 1.695(9) . ?
C45 Cl2' 1.605(11) . ?
C46 C46 1.66(2) 3_776 ?

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
C46 Cl4 C46 59.2(7) . 3_776 ?
C30 N4 C39 119.8(2) . . ?
C30 N4 C33 120.2(2) . . ?
C33 N4 C39 119.5(2) . . ?
C12 N3 C21 120.4(2) . . ?
C12 N3 C15 121.1(2) . . ?
C15 N3 C21 118.4(2) . . ?
C8 N2 C2 116.9(2) . . ?
C7 N1 C1 116.9(2) . . ?
C10 C9 C6 122.7(2) . . ?
C10 C9 C14 117.3(2) . . ?
C14 C9 C6 119.9(2) . . ?
C11 C12 N3 120.8(2) . . ?
C13 C12 N3 121.1(2) . . ?
C13 C12 C11 118.1(2) . . ?
C26 C21 N3 120.5(3) . . ?
C22 C21 N3 120.4(3) . . ?
C22 C21 C26 119.0(3) . . ?
C40 C39 N4 120.8(3) . . ?
C40 C39 C44 118.6(3) . . ?
C44 C39 N4 120.6(2) . . ?
C1 C6 C9 122.6(2) . . ?
C5 C6 C9 120.3(2) . . ?
C5 C6 C1 117.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C27 121.5(3) . . ?
C27 C32 H32 119.2 . . ?
C2 C3 C27 122.4(2) . . ?
C4 C3 C27 120.4(2) . . ?
C4 C3 C2 117.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C16 C15 N3 121.3(3) . . ?
C20 C15 N3 120.1(3) . . ?
C20 C15 C16 118.6(3) . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C32 C27 C3 119.9(2) . . ?
C32 C27 C28 117.8(2) . . ?
C28 C27 C3 122.3(2) . . ?
C31 C30 N4 121.2(2) . . ?
C29 C30 N4 120.2(2) . . ?
C29 C30 C31 118.5(2) . . ?
N2 C2 C3 119.0(2) . . ?
N2 C2 C1 120.7(2) . . ?
C1 C2 C3 120.3(2) . . ?
C34 C33 N4 121.4(3) . . ?
C34 C33 C38 118.7(3) . . ?
C38 C33 N4 119.9(3) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N1 C1 C6 119.0(2) . . ?
N1 C1 C2 120.4(2) . . ?
C2 C1 C6 120.7(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.3(3) . . ?
C41 C42 H42 120.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C7 122.7(3) . . ?
C7 C8 H8 118.6 . . ?
N1 C7 C8 122.4(3) . . ?
N1 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.3 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.4 . . ?
Cl2 C45 H45 108.6 . . ?
Cl3 C45 Cl2 105.4(4) . . ?
Cl3 C45 H45 108.6 . . ?
Cl3 C45 Cl1 114.5(6) . . ?
Cl1' C45 H45A 101.6 . . ?
Cl1' C45 Cl3' 115.5(5) . . ?
Cl1' C45 Cl2' 121.7(7) . . ?
Cl3' C45 H45A 101.6 . . ?
Cl1 C45 Cl2 110.9(5) . . ?
Cl1 C45 H45 108.6 . . ?
Cl2' C45 H45A 101.6 . . ?
Cl2' C45 Cl3' 110.9(5) . . ?
Cl4 C46 Cl4 120.8(7) . 3_776 ?
Cl4 C46 Cl5 105.8(6) . . ?
Cl4 C46 Cl5 101.6(6) 3_776 . ?
Cl4 C46 C46 65.5(7) . 3_776 ?
C46 C46 Cl4 55.3(6) 3_776 3_776 ?
C46 C46 Cl5 118.3(10) 3_776 . ?

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
N4 C39 C40 C41 179.8(3) . . . . ?
N4 C39 C44 C43 179.7(3) . . . . ?
N4 C33 C34 C35 -179.9(3) . . . . ?
N4 C33 C38 C37 178.7(4) . . . . ?
N3 C12 C11 C10 -177.7(3) . . . . ?
N3 C12 C13 C14 178.3(3) . . . . ?
N3 C21 C26 C25 178.4(3) . . . . ?
N3 C21 C22 C23 -178.0(3) . . . . ?
N3 C15 C16 C17 179.8(3) . . . . ?
N3 C15 C20 C19 -179.5(3) . . . . ?
N2 C2 C1 N1 0.7(4) . . . . ?
N2 C2 C1 C6 179.4(3) . . . . ?
N2 C8 C7 N1 -0.2(8) . . . . ?
C9 C6 C1 N1 -2.3(4) . . . . ?
C9 C6 C1 C2 179.0(3) . . . . ?
C9 C6 C5 C4 -180.0(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C12 N3 C21 C26 52.6(4) . . . . ?
C12 N3 C21 C22 -128.8(3) . . . . ?
C12 N3 C15 C16 41.4(4) . . . . ?
C12 N3 C15 C20 -139.7(3) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C21 N3 C12 C11 -151.7(3) . . . . ?
C21 N3 C12 C13 28.7(4) . . . . ?
C21 N3 C15 C16 -135.7(3) . . . . ?
C21 N3 C15 C20 43.2(4) . . . . ?
C21 C26 C25 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C39 N4 C30 C31 -31.6(4) . . . . ?
C39 N4 C30 C29 149.4(3) . . . . ?
C39 N4 C33 C34 136.8(3) . . . . ?
C39 N4 C33 C38 -42.7(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C39 C44 C43 C42 0.3(5) . . . . ?
C6 C9 C10 C11 -177.2(3) . . . . ?
C6 C9 C14 C13 177.8(3) . . . . ?
C10 C9 C6 C1 -43.6(4) . . . . ?
C10 C9 C6 C5 137.0(3) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C32 C31 C30 N4 -176.9(3) . . . . ?
C32 C31 C30 C29 2.2(4) . . . . ?
C32 C27 C28 C29 1.3(5) . . . . ?
C3 C27 C28 C29 179.2(3) . . . . ?
C3 C2 C1 N1 -177.8(3) . . . . ?
C3 C2 C1 C6 0.9(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C15 N3 C12 C11 31.2(4) . . . . ?
C15 N3 C12 C13 -148.3(3) . . . . ?
C15 N3 C21 C26 -130.2(3) . . . . ?
C15 N3 C21 C22 48.4(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C20 C19 C18 0.2(6) . . . . ?
C31 C32 C27 C3 179.6(3) . . . . ?
C31 C32 C27 C28 -2.5(4) . . . . ?
C13 C12 C11 C10 1.8(4) . . . . ?
C27 C32 C31 C30 0.7(5) . . . . ?
C27 C3 C2 N2 2.7(4) . . . . ?
C27 C3 C2 C1 -178.8(3) . . . . ?
C27 C3 C4 C5 177.7(3) . . . . ?
C30 N4 C39 C40 -46.5(4) . . . . ?
C30 N4 C39 C44 133.1(3) . . . . ?
C30 N4 C33 C34 -34.4(4) . . . . ?
C30 N4 C33 C38 146.1(3) . . . . ?
C30 C29 C28 C27 1.5(5) . . . . ?
C2 N2 C8 C7 -1.9(6) . . . . ?
C2 C3 C27 C32 -136.1(3) . . . . ?
C2 C3 C27 C28 46.0(4) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C33 N4 C39 C40 142.2(3) . . . . ?
C33 N4 C39 C44 -38.1(4) . . . . ?
C33 N4 C30 C31 139.5(3) . . . . ?
C33 N4 C30 C29 -39.5(4) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C33 C38 C37 C36 1.5(8) . . . . ?
C14 C9 C6 C1 139.4(3) . . . . ?
C14 C9 C6 C5 -40.0(4) . . . . ?
C14 C9 C10 C11 -0.1(4) . . . . ?
C28 C29 C30 N4 175.8(3) . . . . ?
C28 C29 C30 C31 -3.3(5) . . . . ?
C1 N1 C7 C8 2.5(6) . . . . ?
C1 C6 C5 C4 0.5(5) . . . . ?
C34 C33 C38 C37 -0.8(6) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C40 C39 C44 C43 -0.6(4) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C4 C3 C27 C32 44.3(4) . . . . ?
C4 C3 C27 C28 -133.6(3) . . . . ?
C4 C3 C2 N2 -177.7(3) . . . . ?
C4 C3 C2 C1 0.8(4) . . . . ?
C5 C6 C1 N1 177.2(3) . . . . ?
C5 C6 C1 C2 -1.6(4) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C26 C25 C24 C23 1.9(6) . . . . ?
C44 C39 C40 C41 0.1(4) . . . . ?
C44 C43 C42 C41 0.5(6) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
C20 C19 C18 C17 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C38 C33 C34 C35 -0.4(5) . . . . ?
C8 N2 C2 C3 -179.8(3) . . . . ?
C8 N2 C2 C1 1.6(5) . . . . ?
C7 N1 C1 C6 178.5(4) . . . . ?
C7 N1 C1 C2 -2.7(5) . . . . ?
C46 Cl4 C46 Cl4 -0.002(1) 3_776 . . 3_776 ?
C46 Cl4 C46 Cl5 114.3(10) 3_776 . . . ?

_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 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.614
####################################################################### 
# 
# 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_wzj_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2108952'
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C0.5 Cl1.5, C44 H32 N4'
_chemical_formula_sum            'C45.50 H33 Cl4.50 N4'
_chemical_formula_weight         795.28
_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'
Cl Cl 0.3639 0.7018 '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                   16.0835(2)
_cell_length_b                   16.8434(2)
_cell_length_c                   16.0104(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.0037(17)
_cell_angle_gamma                90
_cell_volume                     3930.73(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14351
_cell_measurement_temperature    301.51(10)
_cell_measurement_theta_max      75.3730
_cell_measurement_theta_min      2.5700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30327
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.478
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.51(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 170.00   0.50    0.19    --  104.25  45.00 120.00  152
  2  ω     88.00 176.00   0.50    0.19    --  104.25  61.00  90.00  176
  3  ω     86.00 111.00   0.50    0.19    --  104.25 154.00 -78.00   50
  4  ω     65.00  90.00   0.50    0.05    --   46.32 154.00 -78.00   50
  5  ω     78.00 103.00   0.50    0.19    --  104.25 -94.00-150.00   50
  6  ω     38.00 112.00   0.50    0.19    --  104.25-125.00-180.00  148
  7  ω     58.00  83.00   0.50    0.19    --  104.25-154.00-118.00   50
  8  ω     36.00  61.00   0.50    0.19    --  104.25-125.00 -60.00   50
  9  ω     43.00  68.00   0.50    0.05    --   46.32-120.00  39.00   50
 10  ω     66.00 111.00   0.50    0.19    --  104.25-125.00  90.00   90
 11  ω     44.00 109.00   0.50    0.19    --  104.25-120.00  39.00  130
 12  ω     32.00  73.00   0.50    0.19    --  104.25 -61.00   0.00   82
 13  ω     35.00  69.00   0.50    0.19    --  104.25 -61.00  30.00   68
 14  ω    -27.00  29.00   0.50    0.05    --   46.32 -19.00-180.00  112
 15  ω    -90.00 -42.00   0.50    0.05    --  -46.32 120.00 123.00   96
 16  ω   -107.00 -68.00   0.50    0.19    -- -102.00 120.00 123.00   78
 17  ω    -88.00 -32.00   0.50    0.19    -- -102.00  77.00 150.00  112
 18  ω    -25.00  29.00   0.50    0.05    --  -46.32  19.00  60.00  108
 19  ω    -94.00 -69.00   0.50    0.05    --  -46.32 154.00 -78.00   50
 20  ω    -24.00   8.00   0.50    0.05    --  -46.32  19.00-150.00   64
 21  ω    -69.00 -30.00   0.50    0.19    -- -102.00  61.00 -60.00   78
 22  ω   -172.00-111.00   0.50    0.19    -- -102.00 -30.00 -60.00  122
 23  ω    -91.00 -56.00   0.50    0.05    --  -46.32-154.00-118.00   70
 24  ω   -109.00 -84.00   0.50    0.19    -- -102.00-154.00-118.00   50
 25  ω   -133.00 -90.00   0.50    0.19    -- -102.00-120.00  39.00   86
 26  ω   -164.00-139.00   0.50    0.19    -- -102.00-120.00  39.00   50
 27  ω   -119.00 -84.00   0.50    0.05    --  -46.32-125.00 150.00   70
;
_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      0.0952474000
_diffrn_orient_matrix_UB_12      0.0143319000
_diffrn_orient_matrix_UB_13      0.0793900000
_diffrn_orient_matrix_UB_21      -0.0200759000
_diffrn_orient_matrix_UB_22      0.0896662000
_diffrn_orient_matrix_UB_23      -0.0044875000
_diffrn_orient_matrix_UB_31      -0.0412319000
_diffrn_orient_matrix_UB_32      -0.0104878000
_diffrn_orient_matrix_UB_33      0.0704305000
_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                6381
_reflns_number_total             7969
_reflns_odcompleteness_completeness 99.89
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.054
_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     523
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.114
_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)+(0.1372P)²+1.7184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2')
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl1(0.5) Cl1'(0.5) Cl2(0.5) Cl2'(0.5) Cl3(0.5) Cl3'(0.5) H45(0.5)
 H45A(0.5) Cl4(0.5) C46(0.5)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C45(H45A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44)
;
_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
Cl1 Cl 0.6447(2) 0.5947(2) 0.7425(3) 0.1438(12) Uani 0.5 1 d . U P A 1
Cl1' Cl 0.7156(4) 0.5932(2) 0.8174(4) 0.1759(17) Uani 0.5 1 d . U P A 2
Cl2 Cl 0.7244(3) 0.6833(2) 0.6461(3) 0.1269(12) Uani 0.5 1 d . U P A 1
Cl2' Cl 0.6739(5) 0.6606(6) 0.6419(4) 0.278(4) Uani 0.5 1 d . U P A 2
Cl3 Cl 0.8386(3) 0.5906(3) 0.8058(5) 0.228(3) Uani 0.5 1 d . U P A 1
Cl3' Cl 0.8327(3) 0.5770(3) 0.7290(3) 0.175(2) Uani 0.5 1 d . U P A 2
C45 C 0.7355(4) 0.5921(5) 0.7140(6) 0.162(3) Uani 1 1 d . . . . .
H45 H 0.730028 0.545615 0.675238 0.194 Uiso 0.5 1 calc R U P A 1
H45A H 0.704532 0.543194 0.683545 0.194 Uiso 0.5 1 calc R U P A 2
Cl4 Cl 0.97627(18) 0.63470(15) 0.98675(18) 0.1146(7) Uani 0.5 1 d . . P . .
Cl5 Cl 0.94693(11) 0.49672(12) 1.05472(11) 0.1450(6) Uani 1 1 d . . . . .
C46 C 0.9595(6) 0.5316(7) 0.9670(6) 0.110(3) Uani 0.5 1 d . . P . .
N1 N 0.34644(15) 0.88639(18) 0.95411(15) 0.0691(7) Uani 1 1 d . . . . .
N2 N 0.44814(15) 0.88468(18) 0.84817(16) 0.0700(7) Uani 1 1 d . . . . .
N3 N -0.02101(14) 0.85990(17) 1.01232(14) 0.0639(6) Uani 1 1 d . . . . .
N4 N 0.50576(14) 0.86270(16) 0.48319(14) 0.0613(6) Uani 1 1 d . . . . .
C1 C 0.30372(17) 0.87492(16) 0.86117(17) 0.0523(5) Uani 1 1 d . . . . .
C2 C 0.20643(16) 0.86553(16) 0.81815(17) 0.0528(6) Uani 1 1 d . . . . .
C3 C 0.16552(17) 0.85812(19) 0.72356(18) 0.0602(6) Uani 1 1 d . . . . .
H3 H 0.102131 0.852483 0.693803 0.072 Uiso 1 1 calc R U . . .
C4 C 0.21630(17) 0.85880(18) 0.67058(18) 0.0584(6) Uani 1 1 d . . . . .
H4 H 0.185251 0.854455 0.606861 0.070 Uiso 1 1 calc R U . . .
C5 C 0.31038(17) 0.86566(16) 0.70963(17) 0.0529(6) Uani 1 1 d . . . . .
C6 C 0.35571(16) 0.87465(16) 0.80751(17) 0.0529(6) Uani 1 1 d . . . . .
C7 C 0.4864(2) 0.8924(3) 0.9376(2) 0.0882(11) Uani 1 1 d . . . . .
H7 H 0.549871 0.897422 0.967521 0.106 Uiso 1 1 calc R U . . .
C8 C 0.4352(2) 0.8934(3) 0.9905(2) 0.0878(11) Uani 1 1 d . . . . .
H8 H 0.466195 0.899240 1.054086 0.105 Uiso 1 1 calc R U . . .
C9 C 0.14947(16) 0.86445(16) 0.87094(17) 0.0524(6) Uani 1 1 d . . . . .
C10 C 0.17499(16) 0.82247(16) 0.95309(17) 0.0546(6) Uani 1 1 d . . . . .
H10 H 0.230792 0.795719 0.977911 0.066 Uiso 1 1 calc R U . . .
C11 C 0.11814(17) 0.82022(17) 0.99809(17) 0.0554(6) Uani 1 1 d . . . . .
H11 H 0.135911 0.791005 1.052195 0.066 Uiso 1 1 calc R U . . .
C12 C 0.03481(16) 0.86077(16) 0.96413(16) 0.0528(6) Uani 1 1 d . . . . .
C13 C 0.00867(17) 0.90199(17) 0.88187(17) 0.0550(6) Uani 1 1 d . . . . .
H13 H -0.047165 0.928691 0.857096 0.066 Uiso 1 1 calc R U . . .
C14 C 0.06523(17) 0.90357(17) 0.83653(17) 0.0550(6) Uani 1 1 d . . . . .
H14 H 0.046493 0.931541 0.781490 0.066 Uiso 1 1 calc R U . . .
C15 C 0.01815(17) 0.85535(17) 1.11010(17) 0.0561(6) Uani 1 1 d . . . . .
C16 C 0.0963(2) 0.89734(19) 1.16401(19) 0.0649(7) Uani 1 1 d . . . . .
H16 H 0.124431 0.929509 1.136335 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1329(3) 0.8917(2) 1.2594(2) 0.0828(10) Uani 1 1 d . . . . .
H17 H 0.185874 0.919712 1.295266 0.099 Uiso 1 1 calc R U . . .
C18 C 0.0917(3) 0.8452(3) 1.3009(2) 0.0906(12) Uani 1 1 d . . . . .
H18 H 0.116298 0.842063 1.364836 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0146(3) 0.8036(3) 1.2487(3) 0.0893(11) Uani 1 1 d . . . . .
H19 H -0.013304 0.772031 1.277109 0.107 Uiso 1 1 calc R U . . .
C20 C -0.0227(2) 0.8081(2) 1.1531(2) 0.0736(8) Uani 1 1 d . . . . .
H20 H -0.075246 0.779331 1.117879 0.088 Uiso 1 1 calc R U . . .
C21 C -0.11797(16) 0.86791(17) 0.96400(17) 0.0549(6) Uani 1 1 d . . . . .
C22 C -0.1640(2) 0.9243(2) 0.9917(2) 0.0677(7) Uani 1 1 d . . . . .
H22 H -0.131433 0.957990 1.040636 0.081 Uiso 1 1 calc R U . . .
C23 C -0.2586(2) 0.9303(2) 0.9462(3) 0.0791(9) Uani 1 1 d . . . . .
H23 H -0.289072 0.968241 0.965004 0.095 Uiso 1 1 calc R U . . .
C24 C -0.3076(2) 0.8812(3) 0.8744(2) 0.0821(10) Uani 1 1 d . . . . .
H24 H -0.371246 0.884863 0.845079 0.098 Uiso 1 1 calc R U . . .
C25 C -0.2623(2) 0.8270(2) 0.8461(2) 0.0782(9) Uani 1 1 d . . . . .
H25 H -0.295496 0.794539 0.796106 0.094 Uiso 1 1 calc R U . . .
C26 C -0.16790(19) 0.8191(2) 0.89011(19) 0.0655(7) Uani 1 1 d . . . . .
H26 H -0.138215 0.781209 0.870196 0.079 Uiso 1 1 calc R U . . .
C27 C 0.36162(17) 0.86319(16) 0.65102(17) 0.0532(6) Uani 1 1 d . . . . .
C28 C 0.43998(18) 0.81727(17) 0.67358(18) 0.0584(6) Uani 1 1 d . . . . .
H28 H 0.462135 0.787314 0.727420 0.070 Uiso 1 1 calc R U . . .
C29 C 0.48560(18) 0.81546(17) 0.61694(18) 0.0586(6) Uani 1 1 d . . . . .
H29 H 0.537250 0.783598 0.632600 0.070 Uiso 1 1 calc R U . . .
C30 C 0.45496(16) 0.86067(16) 0.53729(16) 0.0534(6) Uani 1 1 d . . . . .
C31 C 0.37541(17) 0.90511(17) 0.51281(17) 0.0553(6) Uani 1 1 d . . . . .
H31 H 0.352978 0.934498 0.458558 0.066 Uiso 1 1 calc R U . . .
C32 C 0.32933(17) 0.90583(16) 0.56889(17) 0.0550(6) Uani 1 1 d . . . . .
H32 H 0.275750 0.935397 0.551322 0.066 Uiso 1 1 calc R U . . .
C33 C 0.60304(17) 0.86430(18) 0.52627(17) 0.0578(6) Uani 1 1 d . . . . .
C34 C 0.65002(19) 0.90396(18) 0.60861(19) 0.0622(6) Uani 1 1 d . . . . .
H34 H 0.617783 0.930129 0.636811 0.075 Uiso 1 1 calc R U . . .
C35 C 0.7450(2) 0.9047(2) 0.6491(2) 0.0784(9) Uani 1 1 d . . . . .
H35 H 0.776347 0.931019 0.704755 0.094 Uiso 1 1 calc R U . . .
C36 C 0.7932(2) 0.8670(3) 0.6076(3) 0.1057(15) Uani 1 1 d . . . . .
H36 H 0.856992 0.867505 0.635040 0.127 Uiso 1 1 calc R U . . .
C37 C 0.7475(3) 0.8291(4) 0.5268(3) 0.1125(17) Uani 1 1 d . . . . .
H37 H 0.780253 0.804481 0.498117 0.135 Uiso 1 1 calc R U . . .
C38 C 0.6527(2) 0.8264(3) 0.4858(2) 0.0874(11) Uani 1 1 d . . . . .
H38 H 0.622359 0.798868 0.430837 0.105 Uiso 1 1 calc R U . . .
C39 C 0.45929(16) 0.87405(16) 0.38630(16) 0.0514(5) Uani 1 1 d . . . . .
C40 C 0.38051(19) 0.83174(18) 0.33459(19) 0.0616(6) Uani 1 1 d . . . . .
H40 H 0.357580 0.795331 0.363206 0.074 Uiso 1 1 calc R U . . .
C41 C 0.3357(2) 0.8435(2) 0.2403(2) 0.0752(8) Uani 1 1 d . . . . .
H41 H 0.282542 0.814899 0.206365 0.090 Uiso 1 1 calc R U . . .
C42 C 0.3679(2) 0.8960(2) 0.1964(2) 0.0783(9) Uani 1 1 d . . . . .
H42 H 0.337642 0.902854 0.132882 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4454(2) 0.9384(2) 0.2469(2) 0.0765(8) Uani 1 1 d . . . . .
H43 H 0.467552 0.974628 0.217400 0.092 Uiso 1 1 calc R U . . .
C44 C 0.49164(19) 0.92840(18) 0.34190(18) 0.0621(7) Uani 1 1 d . . . . .
H44 H 0.544036 0.958009 0.375479 0.074 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
Cl1 C45 1.705(7) . ?
Cl1' C45 1.815(9) . ?
Cl2 C45 1.846(9) . ?
Cl2' C45 1.636(10) . ?
Cl3 C45 1.687(8) . ?
Cl3' C45 1.499(7) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
Cl4 C46 1.765(12) . ?
Cl5 C46 1.612(10) . ?
Cl5 C46 1.747(10) 3_767 ?
C46 C46 1.667(19) 3_767 ?
N1 C1 1.363(3) . ?
N1 C8 1.299(4) . ?
N2 C6 1.358(3) . ?
N2 C7 1.304(4) . ?
N3 C12 1.409(3) . ?
N3 C15 1.421(3) . ?
N3 C21 1.424(3) . ?
N4 C30 1.420(3) . ?
N4 C33 1.419(3) . ?
N4 C39 1.422(3) . ?
C1 C2 1.427(3) . ?
C1 C6 1.430(3) . ?
C2 C3 1.378(3) . ?
C2 C9 1.486(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 C6 1.430(3) . ?
C5 C27 1.488(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(4) . ?
C9 C14 1.394(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(4) . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 C20 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(4) . ?
C21 C26 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(4) . ?
C27 C32 1.392(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(4) . ?
C33 C38 1.380(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.348(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(4) . ?
C39 C44 1.388(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(4) . ?
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
Cl1 C45 Cl2 104.8(4) . . ?
Cl1 C45 H45 109.4 . . ?
Cl1' C45 H45A 102.3 . . ?
Cl2 C45 H45 109.4 . . ?
Cl2' C45 Cl1' 110.4(5) . . ?
Cl2' C45 H45A 102.3 . . ?
Cl3 C45 Cl1 113.9(6) . . ?
Cl3 C45 Cl2 110.0(5) . . ?
Cl3 C45 H45 109.4 . . ?
Cl3' C45 Cl1' 115.4(5) . . ?
Cl3' C45 Cl2' 120.9(7) . . ?
Cl3' C45 H45A 102.3 . . ?
C46 Cl5 C46 59.3(6) . 3_767 ?
Cl5 C46 Cl4 105.6(6) . . ?
Cl5 C46 Cl4 103.0(5) 3_767 . ?
Cl5 C46 Cl5 120.7(6) . 3_767 ?
Cl5 C46 C46 64.4(6) . 3_767 ?
C46 C46 Cl4 119.7(9) 3_767 . ?
C46 C46 Cl5 56.3(6) 3_767 3_767 ?
C8 N1 C1 117.0(2) . . ?
C7 N2 C6 116.9(2) . . ?
C12 N3 C15 121.0(2) . . ?
C12 N3 C21 120.4(2) . . ?
C15 N3 C21 118.49(19) . . ?
C30 N4 C39 119.7(2) . . ?
C33 N4 C30 120.3(2) . . ?
C33 N4 C39 119.41(19) . . ?
N1 C1 C2 119.1(2) . . ?
N1 C1 C6 120.2(2) . . ?
C2 C1 C6 120.7(2) . . ?
C1 C2 C9 122.7(2) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C9 120.1(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 C27 120.4(2) . . ?
C6 C5 C27 122.2(2) . . ?
N2 C6 C1 120.7(2) . . ?
N2 C6 C5 119.1(2) . . ?
C5 C6 C1 120.1(2) . . ?
N2 C7 H7 118.8 . . ?
N2 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
N1 C8 C7 122.6(3) . . ?
N1 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10 C9 C2 122.5(2) . . ?
C10 C9 C14 117.5(2) . . ?
C14 C9 C2 120.0(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 N3 120.8(2) . . ?
C13 C12 N3 121.1(2) . . ?
C13 C12 C11 118.1(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 N3 121.6(2) . . ?
C16 C15 C20 118.7(3) . . ?
C20 C15 N3 119.7(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 N3 120.1(3) . . ?
C26 C21 N3 120.9(2) . . ?
C26 C21 C22 119.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C5 122.3(2) . . ?
C28 C27 C32 117.9(2) . . ?
C32 C27 C5 119.8(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 N4 120.2(2) . . ?
C29 C30 C31 118.9(2) . . ?
C31 C30 N4 120.9(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.3(2) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 N4 121.2(2) . . ?
C38 C33 N4 120.1(3) . . ?
C38 C33 C34 118.7(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 120.2(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 N4 120.7(2) . . ?
C40 C39 C44 118.7(2) . . ?
C44 C39 N4 120.6(2) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 C43 119.8(3) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?

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
C46 Cl5 C46 Cl4 -115.9(9) 3_767 . . . ?
C46 Cl5 C46 Cl5 -0.003(1) 3_767 . . 3_767 ?
N1 C1 C2 C3 176.8(3) . . . . ?
N1 C1 C2 C9 -2.5(4) . . . . ?
N1 C1 C6 N2 0.9(4) . . . . ?
N1 C1 C6 C5 -177.6(3) . . . . ?
N2 C7 C8 N1 0.3(7) . . . . ?
N3 C12 C13 C14 178.6(3) . . . . ?
N3 C15 C16 C17 180.0(3) . . . . ?
N3 C15 C20 C19 -179.5(3) . . . . ?
N3 C21 C22 C23 -178.1(3) . . . . ?
N3 C21 C26 C25 178.3(3) . . . . ?
N4 C30 C31 C32 -176.5(3) . . . . ?
N4 C33 C34 C35 -179.9(3) . . . . ?
N4 C33 C38 C37 178.8(4) . . . . ?
N4 C39 C40 C41 179.8(3) . . . . ?
N4 C39 C44 C43 179.7(3) . . . . ?
C1 N1 C8 C7 2.4(6) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C9 C10 -43.5(4) . . . . ?
C1 C2 C9 C14 139.3(3) . . . . ?
C2 C1 C6 N2 179.1(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C2 C9 C10 C11 -177.2(2) . . . . ?
C2 C9 C14 C13 177.9(3) . . . . ?
C3 C2 C9 C10 137.2(3) . . . . ?
C3 C2 C9 C14 -40.0(4) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C3 C4 C5 C27 177.8(3) . . . . ?
C4 C5 C6 N2 -177.5(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C27 C28 -133.6(3) . . . . ?
C4 C5 C27 C32 44.2(4) . . . . ?
C5 C27 C28 C29 179.2(3) . . . . ?
C5 C27 C32 C31 179.8(2) . . . . ?
C6 N2 C7 C8 -2.3(6) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C1 C2 C9 179.3(2) . . . . ?
C6 C5 C27 C28 46.0(4) . . . . ?
C6 C5 C27 C32 -136.2(3) . . . . ?
C7 N2 C6 C1 1.7(5) . . . . ?
C7 N2 C6 C5 -179.8(3) . . . . ?
C8 N1 C1 C2 178.9(3) . . . . ?
C8 N1 C1 C6 -2.9(5) . . . . ?
C9 C2 C3 C4 180.0(3) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C10 C11 C12 N3 -178.0(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 N3 C15 C16 40.6(4) . . . . ?
C12 N3 C15 C20 -139.7(3) . . . . ?
C12 N3 C21 C22 -128.4(3) . . . . ?
C12 N3 C21 C26 52.7(4) . . . . ?
C12 C13 C14 C9 0.0(4) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C15 N3 C12 C11 32.0(4) . . . . ?
C15 N3 C12 C13 -147.9(3) . . . . ?
C15 N3 C21 C22 48.3(4) . . . . ?
C15 N3 C21 C26 -130.6(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C21 N3 C12 C11 -151.5(3) . . . . ?
C21 N3 C12 C13 28.7(4) . . . . ?
C21 N3 C15 C16 -136.1(3) . . . . ?
C21 N3 C15 C20 43.6(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
C27 C5 C6 N2 2.9(4) . . . . ?
C27 C5 C6 C1 -178.6(2) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C27 C32 C31 -2.4(4) . . . . ?
C28 C29 C30 N4 175.6(3) . . . . ?
C28 C29 C30 C31 -2.9(4) . . . . ?
C29 C30 C31 C32 1.9(4) . . . . ?
C30 N4 C33 C34 -34.6(4) . . . . ?
C30 N4 C33 C38 145.9(3) . . . . ?
C30 N4 C39 C40 -46.1(4) . . . . ?
C30 N4 C39 C44 133.3(3) . . . . ?
C30 C31 C32 C27 0.7(4) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
C33 N4 C30 C29 -38.9(4) . . . . ?
C33 N4 C30 C31 139.5(3) . . . . ?
C33 N4 C39 C40 142.4(3) . . . . ?
C33 N4 C39 C44 -38.2(4) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C33 C38 C37 -0.8(6) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C35 C36 C37 C38 -1.3(8) . . . . ?
C36 C37 C38 C33 1.6(8) . . . . ?
C38 C33 C34 C35 -0.3(5) . . . . ?
C39 N4 C30 C29 149.6(3) . . . . ?
C39 N4 C30 C31 -31.9(4) . . . . ?
C39 N4 C33 C34 136.9(3) . . . . ?
C39 N4 C33 C38 -42.6(4) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C39 C44 C43 -0.9(4) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C39 0.5(5) . . . . ?
C44 C39 C40 C41 0.4(4) . . . . ?

_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 1.641
_oxdiff_exptl_absorpt_empirical_full_min 0.701
