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

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

data_th_dp-metalinker
_database_code_depnum_ccdc_archive 'CCDC 2222499'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
3,3'-(phenazine-5,10-diyl)dibenzonitrile
;
_chemical_formula_moiety         'C26 H16 N4'
_chemical_formula_sum            'C26 H16 N4'
_chemical_formula_weight         384.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H8N2
_chemical_oxdiff_usercomment     'yellow crystals from CHCl3'
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                   12.7220(4)
_cell_length_b                   7.6706(2)
_cell_length_c                   11.0125(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.828(4)
_cell_angle_gamma                90
_cell_volume                     983.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      78.4860
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.1157
2 0 1 0.0858
1 -2 -1 0.2835
-1 0 -1 0.1249
2 -1 1 0.1295
1 1 2 0.2110
1 -1 0 0.2069
-2 1 -1 0.1912
2 -1 2 0.1226
1 0 2 0.1672
1 -1 1 0.1261
-1 1 -1 0.2202
1 -1 2 0.1421
-1 1 -2 0.2146
0 0 -1 0.1682
0 0 1 0.2143
1 -2 2 0.1428
-1 2 -2 0.2349
1 1 -1 0.2236
-1 -1 1 0.1644
2 1 -1 0.1939
2 0 -1 0.1399
-2 0 1 0.2295
2 -1 -1 0.1915

_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.2
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9979 0.0008 -1.0017 0.3472 0.0737 -0.0157
1.9979 -0.0008 1.0017 -0.3472 -0.0737 0.0157
0.9988 -1.9992 -1.0005 0.0129 -0.0147 0.4303
-0.9984 0.0006 -1.0011 0.2192 0.0954 0.0105
1.9970 -1.0004 1.0015 -0.3224 -0.1505 0.1995
0.9982 0.9987 2.0019 -0.3353 -0.1358 -0.2309
0.9986 -0.9999 0.0003 -0.1032 -0.0550 0.2099
-1.9970 1.0004 -1.0015 0.3224 0.1505 -0.1995
1.9960 -1.0008 2.0020 -0.4137 -0.2676 0.1628
0.9974 -0.0009 2.0017 -0.3105 -0.2126 -0.0471
0.9976 -1.0002 1.0009 -0.1945 -0.1722 0.1733
-0.9976 1.0002 -1.0009 0.1945 0.1722 -0.1733
0.9965 -1.0006 2.0014 -0.2858 -0.2893 0.1367
-0.9965 1.0006 -2.0014 0.2858 0.2893 -0.1367
0.0010 0.0003 -1.0005 0.0913 0.1171 0.0366
-0.0010 -0.0003 1.0005 -0.0913 -0.1171 -0.0366
0.9957 -2.0002 2.0011 -0.2610 -0.3661 0.3204
-0.9957 2.0002 -2.0011 0.2610 0.3661 -0.3204
1.0013 0.9998 -0.9996 -0.0614 0.2156 -0.1210
-1.0013 -0.9998 0.9996 0.0614 -0.2156 0.1210
2.0008 0.9996 -0.9990 -0.1894 0.2374 -0.0948
1.9999 -0.0001 -0.9993 -0.1646 0.1606 0.0890
-1.9999 0.0001 0.9993 0.1646 -0.1606 -0.0890
1.9991 -0.9997 -0.9996 -0.1398 0.0838 0.2727

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11223
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.680
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  71.00   0.50    0.05    --  109.91-125.00  90.00   62
  2  ω     38.00  70.00   0.50    0.05    --  109.91-107.00  17.09   64
  3  ω     79.00 107.00   0.50    0.05    --  109.91-112.00 -56.00   56
  4  ω     39.00 105.00   0.50    0.05    --  109.91 -99.00 -60.00  132
  5  ω     39.00 106.00   0.50    0.05    --  109.91-125.00-150.00  134
  6  ω     49.00 106.00   0.50    0.05    --  109.91 -99.00-180.00  114
  7  ω     29.00  61.00   0.50    0.05    --   51.27-112.00 -56.00   64
  8  ω     80.00 108.00   0.50    0.05    --  109.91-107.00  17.09   56
  9  ω     56.00 105.00   0.50    0.05    --  109.91 -99.00  30.00   98
 10  ω     39.00  90.00   0.50    0.05    --  109.91 -99.00  90.00  102
 11  ω     71.00  97.00   0.50    0.05    --  109.91 -99.00 120.00   52
 12  ω    -14.00  19.00   0.50    0.05    --   51.27 -19.00  30.00   66
 13  ω    -15.00  14.00   0.50    0.05    --   51.27 -57.00 -60.00   58
 14  ω     17.00  61.00   0.50    0.05    --   51.27 -57.00 -60.00   88
 15  ω     72.00 100.00   0.50    0.05    --  109.91 -77.00-180.00   56
 16  ω    -17.00   9.00   0.50    0.05    --   51.27 -19.00-150.00   52
 17  ω     41.00  80.00   0.50    0.05    --  109.91 -77.00 -60.00   78
 18  ω     49.00  97.00   0.50    0.05    --  109.91 -77.00  90.00   96
 19  ω     76.00 114.00   0.50    0.05    --  109.91   0.00  30.00   76
 20  ω    107.00 161.00   0.50    0.05    --  109.91 112.00  36.00  108
 21  ω     13.00  58.00   0.50    0.05    --   51.27   0.00 120.00   90
 22  ω     28.00  56.00   0.50    0.05    --   51.27   0.00   0.00   56
 23  ω    -70.00 -26.00   0.50    0.05    --  -90.00  57.00-120.00   88
 24  ω    -48.00 -19.00   0.50    0.05    --  -90.00  38.00-180.00   58
 25  ω    -46.00 -21.00   0.50    0.05    --  -90.00  38.00-150.00   50
 26  ω    -47.00 -22.00   0.50    0.05    --  -90.00  38.00 -90.00   50
 27  ω    -29.00  16.00   0.50    0.05    --  -51.27  19.00 120.00   90
 28  ω   -127.00 -87.00   0.50    0.05    --  -90.00   0.00 150.00   80
 29  ω    -48.00 -23.00   0.50    0.05    --  -90.00  38.00 120.00   50
 30  ω    -47.00 -19.00   0.50    0.05    --  -90.00  38.00 150.00   56
 31  ω    -67.00 -32.00   0.50    0.05    --  -51.27 112.00  36.00   70
 32  ω    -57.00 -22.00   0.50    0.05    --  -90.00 125.00-120.00   70
 33  ω    -75.00 -50.00   0.50    0.05    --  -90.00 112.00  36.00   50
 34  ω   -136.00 -86.00   0.50    0.05    --  -90.00 -99.00  90.00  100
 35  ω   -121.00 -88.00   0.50    0.05    --  -51.27-125.00 120.00   66
 36  ω   -123.00 -73.00   0.50    0.05    --  -51.27-125.00  60.00  100
 37  ω   -147.00 -78.00   0.50    0.05    --  -90.00-125.00   0.00  138
 38  ω   -134.00 -82.00   0.50    0.05    --  -90.00-112.00 -56.00  104
 39  ω   -161.00-127.00   0.50    0.05    --  -90.00 -38.00   0.00   68
 40  ω   -122.00 -84.00   0.50    0.05    --  -90.00 -38.00   0.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1279540000
_diffrn_orient_matrix_UB_12      -0.0246622000
_diffrn_orient_matrix_UB_13      -0.0913952000
_diffrn_orient_matrix_UB_21      0.0218241000
_diffrn_orient_matrix_UB_22      0.0768053000
_diffrn_orient_matrix_UB_23      -0.1170312000
_diffrn_orient_matrix_UB_31      0.0261677000
_diffrn_orient_matrix_UB_32      -0.1838356000
_diffrn_orient_matrix_UB_33      -0.0366533000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1888
_reflns_number_total             2024
_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 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.047
_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)+(0.0516P)²+0.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0963
_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:
 C5(H5), C2(H2), C4(H4), C3(H3), C8(H8), C12(H12), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40565(7) 0.10915(11) 0.94011(8) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.50325(8) 0.13254(12) 0.91195(9) 0.0206(2) Uani 1 1 d . . . . .
C6 C 0.59879(8) 0.02156(12) 0.97246(9) 0.0201(2) Uani 1 1 d . . . . .
C5 C 0.69483(8) 0.04296(13) 0.94374(9) 0.0231(2) Uani 1 1 d . . . . .
H5 H 0.760132 -0.029356 0.986163 0.028 Uiso 1 1 calc R U . . .
C2 C 0.50645(9) 0.25879(13) 0.82338(10) 0.0246(2) Uani 1 1 d . . . . .
H2 H 0.442708 0.334608 0.782886 0.029 Uiso 1 1 calc R U . . .
C7 C 0.30917(9) 0.22353(13) 0.88161(10) 0.0240(2) Uani 1 1 d . . . . .
C4 C 0.69654(9) 0.16909(14) 0.85355(10) 0.0262(2) Uani 1 1 d . . . . .
H4 H 0.762245 0.181654 0.833770 0.031 Uiso 1 1 calc R U . . .
C9 C 0.12983(9) 0.29610(14) 0.70360(11) 0.0281(2) Uani 1 1 d . . . . .
N2 N -0.02293(9) 0.23054(17) 0.46711(11) 0.0463(3) Uani 1 1 d . . . . .
C3 C 0.60252(9) 0.27545(14) 0.79322(11) 0.0276(2) Uani 1 1 d . . . . .
H3 H 0.603036 0.360548 0.730786 0.033 Uiso 1 1 calc R U . . .
C8 C 0.22429(8) 0.18409(14) 0.75853(10) 0.0258(2) Uani 1 1 d . . . . .
H8 H 0.229968 0.082689 0.712013 0.031 Uiso 1 1 calc R U . . .
C12 C 0.30120(10) 0.37210(14) 0.94989(11) 0.0295(2) Uani 1 1 d . . . . .
H12 H 0.360691 0.399427 1.033577 0.035 Uiso 1 1 calc R U . . .
C10 C 0.12007(10) 0.44283(15) 0.77259(12) 0.0328(3) Uani 1 1 d . . . . .
H10 H 0.054828 0.516665 0.735606 0.039 Uiso 1 1 calc R U . . .
C11 C 0.20593(10) 0.48042(15) 0.89527(12) 0.0344(3) Uani 1 1 d . . . . .
H11 H 0.199815 0.580809 0.942529 0.041 Uiso 1 1 calc R U . . .
C13 C 0.04384(9) 0.25938(16) 0.57272(12) 0.0346(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4076(12) . ?
N1 C6 1.4068(12) 3_657 ?
N1 C7 1.4326(12) . ?
C1 C6 1.4113(13) . ?
C1 C2 1.3867(14) . ?
C6 C5 1.3900(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.3931(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3959(14) . ?
C7 C8 1.3828(15) . ?
C7 C12 1.3914(15) . ?
C4 H4 0.9500 . ?
C4 C3 1.3768(15) . ?
C9 C8 1.4003(14) . ?
C9 C10 1.3913(16) . ?
C9 C13 1.4420(16) . ?
N2 C13 1.1511(16) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.3901(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3817(17) . ?
C11 H11 0.9500 . ?

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
C1 N1 C7 119.64(8) . . ?
C6 N1 C1 121.63(8) 3_657 . ?
C6 N1 C7 118.70(8) 3_657 . ?
N1 C1 C6 119.15(9) . . ?
C2 C1 N1 121.55(9) . . ?
C2 C1 C6 119.27(9) . . ?
N1 C6 C1 119.21(9) 3_657 . ?
C5 C6 N1 121.45(9) . 3_657 ?
C5 C6 C1 119.33(9) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.84(9) . . ?
C4 C5 H5 119.6 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.57(9) . . ?
C3 C2 H2 119.7 . . ?
C8 C7 N1 119.65(9) . . ?
C8 C7 C12 120.69(9) . . ?
C12 C7 N1 119.66(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.66(9) . . ?
C3 C4 H4 120.2 . . ?
C8 C9 C13 118.95(10) . . ?
C10 C9 C8 120.72(10) . . ?
C10 C9 C13 120.32(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(9) . . ?
C4 C3 H3 119.9 . . ?
C7 C8 C9 118.90(10) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.80(10) . . ?
C11 C12 H12 120.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.55(10) . . ?
C11 C10 H10 120.2 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.33(10) . . ?
C10 C11 H11 119.8 . . ?
N2 C13 C9 178.45(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 N1 -0.30(15) . . . 3_657 ?
N1 C1 C6 C5 179.27(8) . . . . ?
N1 C1 C2 C3 -177.62(9) . . . . ?
N1 C6 C5 C4 177.81(9) 3_657 . . . ?
N1 C7 C8 C9 179.15(9) . . . . ?
N1 C7 C12 C11 -177.98(10) . . . . ?
C1 N1 C7 C8 88.20(12) . . . . ?
C1 N1 C7 C12 -92.52(12) . . . . ?
C1 C6 C5 C4 -1.75(14) . . . . ?
C1 C2 C3 C4 -1.51(16) . . . . ?
C6 N1 C1 C6 0.30(15) 3_657 . . . ?
C6 N1 C1 C2 178.47(9) 3_657 . . . ?
C6 N1 C7 C8 -93.45(11) 3_657 . . . ?
C6 N1 C7 C12 85.82(12) 3_657 . . . ?
C6 C1 C2 C3 0.55(15) . . . . ?
C6 C5 C4 C3 0.80(15) . . . . ?
C5 C4 C3 C2 0.83(16) . . . . ?
C2 C1 C6 N1 -178.51(9) . . . 3_657 ?
C2 C1 C6 C5 1.06(14) . . . . ?
C7 N1 C1 C6 178.59(9) . . . . ?
C7 N1 C1 C2 -3.23(14) . . . . ?
C7 C12 C11 C10 -1.07(17) . . . . ?
C9 C10 C11 C12 -0.32(17) . . . . ?
C8 C7 C12 C11 1.29(16) . . . . ?
C8 C9 C10 C11 1.52(16) . . . . ?
C12 C7 C8 C9 -0.11(15) . . . . ?
C10 C9 C8 C7 -1.30(15) . . . . ?
C13 C9 C8 C7 177.25(9) . . . . ?
C13 C9 C10 C11 -177.01(10) . . . . ?

_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.838
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_th_dp_paralinker_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2238744'
loop_
_audit_author_name
_audit_author_address
'Tobias Heinen'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
ishtvan.boldog@gmail.com
T.Heinen@hhu.de
_chemical_name_common            ?
_chemical_name_systematic        
N,N'-bis-(4-cyanophenyl)-5,10-dihydrophenazine
_chemical_formula_moiety         'C26 H16 N4'
_chemical_formula_sum            'C26 H16 N4'
_chemical_formula_weight         384.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.2154(7)
_cell_length_b                   9.8882(8)
_cell_length_c                   11.5256(9)
_cell_angle_alpha                105.439(4)
_cell_angle_beta                 100.122(4)
_cell_angle_gamma                104.034(4)
_cell_volume                     949.16(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.9464.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_recrystallization_method 'Slow evaporation of a CHCl3 solution'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19393
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4124
_reflns_number_total             5723
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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), C24(H24), C22(H22), C5(H5), C4(H4), C21(H21), C8(H8), C25(H25),
 C3(H3), C12(H12), C15(H15), C11(H11), C18(H18), C9(H9), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.63768(12) 0.58770(14) 0.08931(10) 0.0220(3) Uani 1 1 d . . .
N3 N 0.53601(13) 0.93458(13) 0.88880(10) 0.0220(3) Uani 1 1 d . . .
N4 N 0.77373(16) 0.45421(15) 0.48392(12) 0.0314(3) Uani 1 1 d . . .
N2 N 1.29768(16) 0.98648(16) 0.54209(12) 0.0335(3) Uani 1 1 d . . .
C19 C 0.34448(15) 0.96983(15) 1.00576(12) 0.0199(3) Uani 1 1 d . . .
C1 C 0.49739(15) 0.61471(15) 0.10303(12) 0.0184(3) Uani 1 1 d . . .
C23 C 0.66984(15) 0.63373(15) 0.62969(12) 0.0205(3) Uani 1 1 d . . .
C10 C 1.04276(15) 0.83592(16) 0.37217(12) 0.0212(3) Uani 1 1 d . . .
C20 C 0.57667(15) 0.83038(15) 0.79726(12) 0.0203(3) Uani 1 1 d . . .
C6 C 0.35876(15) 0.52821(15) 0.01162(12) 0.0187(3) Uani 1 1 d . . .
C7 C 0.77658(15) 0.67265(16) 0.18502(12) 0.0206(3) Uani 1 1 d . . .
C2 C 0.49244(16) 0.72273(15) 0.20634(13) 0.0224(3) Uani 1 1 d . . .
H2 H 0.5856 0.7813 0.2680 0.027 Uiso 1 1 calc R . .
C26 C 0.72540(16) 0.53347(16) 0.54645(13) 0.0231(3) Uani 1 1 d . . .
C14 C 0.38045(15) 0.90347(15) 0.89502(12) 0.0201(3) Uani 1 1 d . . .
C13 C 1.18433(16) 0.92009(16) 0.46814(13) 0.0246(3) Uani 1 1 d . . .
C24 C 0.62258(17) 0.74459(16) 0.59615(13) 0.0241(3) Uani 1 1 d . . .
H24 H 0.6223 0.7526 0.5158 0.029 Uiso 1 1 calc R . .
C22 C 0.66698(17) 0.61856(16) 0.74594(13) 0.0234(3) Uani 1 1 d . . .
H22 H 0.6971 0.5415 0.7679 0.028 Uiso 1 1 calc R . .
C5 C 0.22129(16) 0.55520(16) 0.02644(13) 0.0236(3) Uani 1 1 d . . .
H5 H 0.1277 0.4986 -0.0354 0.028 Uiso 1 1 calc R . .
C4 C 0.21803(17) 0.66402(17) 0.13059(14) 0.0255(3) Uani 1 1 d . . .
H4 H 0.1229 0.6814 0.1394 0.031 Uiso 1 1 calc R . .
C21 C 0.61971(17) 0.71733(16) 0.82924(13) 0.0244(3) Uani 1 1 d . . .
H21 H 0.6167 0.7076 0.9087 0.029 Uiso 1 1 calc R . .
C8 C 0.83534(16) 0.61062(17) 0.27032(13) 0.0242(3) Uani 1 1 d . . .
H8 H 0.7838 0.5125 0.2645 0.029 Uiso 1 1 calc R . .
C25 C 0.57583(17) 0.84346(16) 0.68023(13) 0.0241(3) Uani 1 1 d . . .
H25 H 0.5436 0.9194 0.6579 0.029 Uiso 1 1 calc R . .
C3 C 0.35304(17) 0.74635(16) 0.22078(13) 0.0250(3) Uani 1 1 d . . .
H3 H 0.3510 0.8192 0.2928 0.030 Uiso 1 1 calc R . .
C12 C 0.85023(16) 0.81696(16) 0.19362(13) 0.0235(3) Uani 1 1 d . . .
H12 H 0.8094 0.8589 0.1352 0.028 Uiso 1 1 calc R . .
C15 C 0.26153(16) 0.80853(16) 0.79273(13) 0.0253(3) Uani 1 1 d . . .
H15 H 0.2851 0.7653 0.7172 0.030 Uiso 1 1 calc R . .
C11 C 0.98343(16) 0.89930(16) 0.28782(13) 0.0235(3) Uani 1 1 d . . .
H11 H 1.0338 0.9981 0.2947 0.028 Uiso 1 1 calc R . .
C18 C 0.19097(16) 0.93603(16) 1.01081(13) 0.0241(3) Uani 1 1 d . . .
H18 H 0.1661 0.9797 1.0857 0.029 Uiso 1 1 calc R . .
C9 C 0.96917(17) 0.69190(17) 0.36386(13) 0.0250(3) Uani 1 1 d . . .
H9 H 1.0103 0.6496 0.4219 0.030 Uiso 1 1 calc R . .
C17 C 0.07268(16) 0.83942(17) 0.90829(15) 0.0278(3) Uani 1 1 d . . .
H17 H -0.0318 0.8175 0.9133 0.033 Uiso 1 1 calc R . .
C16 C 0.10808(17) 0.77590(17) 0.79954(15) 0.0293(3) Uani 1 1 d . . .
H16 H 0.0279 0.7099 0.7292 0.035 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4088(17) . ?
N1 C6 1.4106(17) 2_665 ?
N1 C7 1.4317(16) . ?
N3 C19 1.4129(17) 2_677 ?
N3 C20 1.4361(17) . ?
N3 C14 1.4103(17) . ?
N4 C26 1.1460(19) . ?
N2 C13 1.1424(18) . ?
C19 N3 1.4129(17) 2_677 ?
C19 C14 1.4063(19) . ?
C19 C18 1.3880(19) . ?
C1 C6 1.4110(18) . ?
C1 C2 1.3879(18) . ?
C23 C26 1.4415(19) . ?
C23 C24 1.392(2) . ?
C23 C22 1.3914(19) . ?
C10 C13 1.4472(19) . ?
C10 C11 1.393(2) . ?
C10 C9 1.390(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.388(2) . ?
C6 N1 1.4106(17) 2_665 ?
C6 C5 1.3860(19) . ?
C7 C8 1.390(2) . ?
C7 C12 1.392(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C14 C15 1.3892(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.3855(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.3930(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(2) . ?
C21 H21 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3856(19) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.3873(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.392(2) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(2) . ?
C16 H16 0.9500 . ?

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
C1 N1 C6 121.16(10) . 2_665 ?
C1 N1 C7 118.89(11) . . ?
C6 N1 C7 119.78(11) 2_665 . ?
C19 N3 C20 117.32(11) 2_677 . ?
C14 N3 C19 120.05(11) . 2_677 ?
C14 N3 C20 118.40(11) . . ?
C14 C19 N3 120.13(12) . 2_677 ?
C18 C19 N3 120.84(12) . 2_677 ?
C18 C19 C14 119.00(12) . . ?
N1 C1 C6 119.48(11) . . ?
C2 C1 N1 121.19(12) . . ?
C2 C1 C6 119.31(12) . . ?
C24 C23 C26 121.22(12) . . ?
C22 C23 C26 118.20(13) . . ?
C22 C23 C24 120.58(13) . . ?
C11 C10 C13 119.57(13) . . ?
C9 C10 C13 119.61(13) . . ?
C9 C10 C11 120.81(12) . . ?
C21 C20 N3 118.42(12) . . ?
C21 C20 C25 120.55(13) . . ?
C25 C20 N3 121.02(13) . . ?
N1 C6 C1 119.31(11) 2_665 . ?
C5 C6 N1 121.64(12) . 2_665 ?
C5 C6 C1 118.99(12) . . ?
C8 C7 N1 119.40(13) . . ?
C8 C7 C12 120.46(12) . . ?
C12 C7 N1 120.13(13) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.88(12) . . ?
C3 C2 H2 119.6 . . ?
N4 C26 C23 177.49(16) . . ?
C19 C14 N3 119.81(12) . . ?
C15 C14 N3 120.87(12) . . ?
C15 C14 C19 119.31(12) . . ?
N2 C13 C10 178.62(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.95(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.14(14) . . ?
C21 C22 H22 120.4 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.08(12) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.79(13) . . ?
C3 C4 H4 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.36(13) . . ?
C22 C21 H21 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.00(14) . . ?
C9 C8 H8 120.0 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.38(14) . . ?
C24 C25 H25 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.92(13) . . ?
C4 C3 H3 120.0 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.77(13) . . ?
C11 C12 H12 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.86(13) . . ?
C16 C15 H15 119.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.49(13) . . ?
C12 C11 H11 120.3 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.29(13) . . ?
C17 C18 H18 119.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.46(13) . . ?
C8 C9 H9 120.3 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.58(13) . . ?
C16 C17 H17 120.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.94(13) . . ?
C17 C16 H16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 N1 2.5(2) . . . 2_665 ?
N1 C1 C6 C5 179.63(13) . . . . ?
N1 C1 C2 C3 -178.40(13) . . . . ?
N1 C6 C5 C4 175.92(14) 2_665 . . . ?
N1 C7 C8 C9 -179.62(12) . . . . ?
N1 C7 C12 C11 178.99(12) . . . . ?
N3 C19 C14 N3 -1.1(2) 2_677 . . . ?
N3 C19 C14 C15 179.30(13) 2_677 . . . ?
N3 C19 C18 C17 -178.56(14) 2_677 . . . ?
N3 C20 C21 C22 -176.89(13) . . . . ?
N3 C20 C25 C24 177.09(12) . . . . ?
N3 C14 C15 C16 178.92(14) . . . . ?
C19 N3 C20 C21 67.89(17) 2_677 . . . ?
C19 N3 C20 C25 -110.97(15) 2_677 . . . ?
C19 N3 C14 C19 1.1(2) 2_677 . . . ?
C19 N3 C14 C15 -179.30(13) 2_677 . . . ?
C19 C14 C15 C16 -1.5(2) . . . . ?
C19 C18 C17 C16 0.0(2) . . . . ?
C1 N1 C7 C8 101.88(16) . . . . ?
C1 N1 C7 C12 -76.97(17) . . . . ?
C1 C6 C5 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C23 C24 C25 C20 -0.1(2) . . . . ?
C23 C22 C21 C20 -0.4(2) . . . . ?
C20 N3 C14 C19 157.37(13) . . . . ?
C20 N3 C14 C15 -23.0(2) . . . . ?
C6 N1 C1 C6 -2.6(2) 2_665 . . . ?
C6 N1 C1 C2 175.92(13) 2_665 . . . ?
C6 N1 C7 C8 -73.32(17) 2_665 . . . ?
C6 N1 C7 C12 107.83(15) 2_665 . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?
C7 N1 C1 C6 -177.72(13) . . . . ?
C7 N1 C1 C2 0.8(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C7 C12 C11 C10 0.6(2) . . . . ?
C2 C1 C6 N1 -175.99(13) . . . 2_665 ?
C2 C1 C6 C5 1.1(2) . . . . ?
C26 C23 C24 C25 -177.26(13) . . . . ?
C26 C23 C22 C21 177.51(13) . . . . ?
C14 N3 C20 C21 -89.05(16) . . . . ?
C14 N3 C20 C25 92.10(17) . . . . ?
C14 C19 C18 C17 -0.7(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C13 C10 C11 C12 178.10(13) . . . . ?
C13 C10 C9 C8 -178.71(13) . . . . ?
C24 C23 C26 N4 138(4) . . . . ?
C24 C23 C22 C21 -1.4(2) . . . . ?
C22 C23 C26 N4 -41(4) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C5 C4 C3 C2 1.3(2) . . . . ?
C21 C20 C25 C24 -1.7(2) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
C25 C20 C21 C22 2.0(2) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
C11 C10 C13 N2 -67(7) . . . . ?
C11 C10 C9 C8 0.1(2) . . . . ?
C18 C19 C14 N3 -178.95(14) . . . . ?
C18 C19 C14 C15 1.4(2) . . . . ?
C18 C17 C16 C15 0.0(2) . . . . ?
C9 C10 C13 N2 112(7) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_th_dp-linkera2_chcl3_autored
_database_code_depnum_ccdc_archive 'CCDC 2222500'
loop_
_audit_author_name
_audit_author_address
'Christoph Janiak'
;University of Duesseldorf
Germany
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
4',4'''-(phenazine-5,10-diyl)bis(([1,1'-biphenyl]-4-carbonitrile))
;
_chemical_formula_moiety         'C38 H24 N4, C H Cl3'
_chemical_formula_sum            'C39 H25 Cl3 N4'
_chemical_formula_weight         655.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H25Cl3N4
_chemical_oxdiff_usercomment     'fine crystals from CHCl3'

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4403(2)
_cell_length_b                   12.0125(2)
_cell_length_c                   14.3830(3)
_cell_angle_alpha                80.3030(18)
_cell_angle_beta                 82.6111(19)
_cell_angle_gamma                78.9211(18)
_cell_volume                     1569.97(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26275
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.8320
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -1 0.0554
-2 1 2 0.0984
2 -1 -2 0.0626
-1 -1 2 0.1049
1 1 -2 0.0516
-1 0 2 0.1115
-1 2 -1 0.0095
1 -2 1 0.0303
0 1 2 0.0884
0 -1 -2 0.0707
1 1 2 0.0505
2 1 2 0.0277
-2 -1 -2 0.0295
-1 -2 -1 0.0292
1 2 1 0.0225
0 -1 0 0.0250

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9999 -1.0018 -1.0004 -0.0624 -0.2717 -0.2861
-1.9998 1.0022 2.0003 0.0022 0.3597 0.2626
1.9998 -1.0022 -2.0003 -0.0022 -0.3597 -0.2626
-1.0004 -0.9991 2.0005 0.0187 0.3098 -0.0698
1.0004 0.9991 -2.0005 -0.0187 -0.3098 0.0698
-1.0000 0.0012 2.0003 -0.0331 0.2819 0.0486
-0.9995 2.0010 -1.0001 0.0437 -0.0381 0.3559
0.9995 -2.0010 1.0001 -0.0437 0.0381 -0.3559
0.0007 1.0010 1.9997 -0.1721 0.1482 0.0712
-0.0007 -1.0010 -1.9997 0.1721 -0.1482 -0.0712
1.0009 1.0004 1.9993 -0.2593 0.0424 -0.0245
2.0011 0.9999 1.9990 -0.3465 -0.0634 -0.1201
-2.0011 -0.9999 -1.9990 0.3465 0.0634 0.1201
-1.0012 -2.0005 -0.9991 0.2510 0.0736 -0.1174
1.0012 2.0005 0.9991 -0.2510 -0.0736 0.1174
-0.0004 -1.0004 0.0002 0.0518 0.0279 -0.1183

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45762
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.754
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  -2.00   0.50    1.97    --  -52.00 110.00 171.00   80
  2  ω     23.00  64.00   0.50    1.97    --   52.00-110.00  77.00   82
  3  ω   -145.00-120.00   0.50    7.89    --  -90.00-110.00  77.00   50
  4  ω    -82.00 -43.00   0.50    7.89    --  -90.00 110.00 171.00   78
  5  ω     62.00 105.00   0.50    7.89    --  109.81-110.00  77.00   86
  6  ω    126.00 155.00   0.50    7.89    --  109.81 110.00 171.00   58
  7  ω    -33.00  -8.00   0.50    1.97    --    6.00 116.00-153.37   50
  8  ω    -34.00  -9.00   0.50    1.97    --    6.00 120.00  96.82   50
  9  ω    -16.00  15.00   0.50    1.97    --   14.00 101.00  23.07   62
 10  ω    -11.00  20.00   0.50    1.97    --   14.00  97.00-136.70   62
 11  ω     -7.00  18.00   0.50    1.97    --   22.00 100.00  72.19   50
 12  ω      9.00  34.00   0.50    1.97    --   34.00  91.00 -39.18   50
 13  ω     14.00  39.00   0.50    1.97    --   38.00  89.00-133.56   50
 14  ω     15.00  40.00   0.50    1.97    --   38.00  88.00  56.07   50
 15  ω     14.00  39.00   0.50    1.97    --   38.00  90.00 129.74   50
 16  ω     27.00  53.00   0.50    1.97    --   42.00  74.00  47.38   52
 17  ω    -60.00 -34.00   0.50    1.97    --  -52.00 -77.00 -60.00   52
 18  ω    -61.00 -34.00   0.50    1.97    --  -52.00 -77.00-150.00   54
 19  ω    -61.00 -34.00   0.50    1.97    --  -52.00 -77.00 150.00   54
 20  ω    -85.00 -46.00   0.50    1.97    --  -52.00 125.00  90.00   78
 21  ω    -59.00 -34.00   0.50    1.97    --  -52.00 -77.00-120.00   50
 22  ω     36.00  62.00   0.50    1.97    --   52.00  77.00  90.00   52
 23  ω     69.00  95.00   0.50    1.97    --   52.00-125.00-180.00   52
 24  ω     38.00  64.00   0.50    1.97    --   52.00  77.00-180.00   52
 25  ω     37.00  63.00   0.50    1.97    --   52.00-125.00-180.00   52
 26  ω     36.00  62.00   0.50    1.97    --   54.00  76.00  45.19   52
 27  ω     66.00  93.00   0.50    1.97    --   54.00  76.00-133.07   54
 28  ω     36.00  62.00   0.50    1.97    --   54.00  76.00-133.07   52
 29  ω    -68.00 -41.00   0.50    1.97    --  -58.00 -75.00 -18.22   54
 30  ω    -67.00 -41.00   0.50    1.97    --  -58.00 -74.00  48.04   52
 31  ω     40.00  66.00   0.50    1.97    --   58.00  77.00 122.82   52
 32  ω     42.00  71.00   0.50    1.97    --   58.00  72.00 -16.80   58
 33  ω     41.00  67.00   0.50    1.97    --   58.00  76.00 107.97   52
 34  ω    104.00 129.00   0.50    1.97    --   58.00  76.00 107.97   50
 35  ω    -72.00 -47.00   0.50    1.97    --  -62.00 -70.00 -94.23   50
 36  ω    -75.00 -47.00   0.50    1.97    --  -62.00 -75.00  28.35   56
 37  ω    -80.00 -48.00   0.50    1.97    --  -62.00 -70.00 124.61   64
 38  ω     48.00  74.00   0.50    1.97    --   62.00  69.00 157.63   52
 39  ω    -80.00 -53.00   0.50    1.97    --  -66.00 -66.00 -58.85   54
 40  ω    -79.00 -53.00   0.50    1.97    --  -66.00 -68.00 -75.56   52
 41  ω    -89.00 -53.00   0.50    1.97    --  -66.00 -64.00  70.22   72
 42  ω    -79.00 -53.00   0.50    1.97    --  -66.00 -68.00-130.40   52
 43  ω    -82.00 -56.00   0.50    1.97    --  -70.00 -68.00-107.22   52
 44  ω    -78.00 -52.00   0.50    1.97    --  -70.00 -76.00-140.06   52
 45  ω    -82.00 -56.00   0.50    1.97    --  -70.00 -68.00 -90.33   52
 46  ω     87.00 113.00   0.50    1.97    --   70.00  74.00-176.86   52
 47  ω     53.00  78.00   0.50    1.97    --   70.00  74.00-176.86   50
 48  ω    -87.00 -61.00   0.50    7.89    --  -74.00 -64.00 126.41   52
 49  ω    -89.00 -60.00   0.50    7.89    --  -74.00 -66.00 178.05   58
 50  ω    -83.00 -57.00   0.50    7.89    --  -74.00 -73.00 -16.50   52
 51  ω    -85.00 -59.00   0.50    7.89    --  -74.00 -73.00  28.18   52
 52  ω    -90.00 -64.00   0.50    7.89    --  -74.00 -63.00 164.50   52
 53  ω    -89.00 -63.00   0.50    7.89    --  -78.00 -73.00  82.50   52
 54  ω    -88.00 -62.00   0.50    7.89    --  -78.00 -73.00  97.23   52
 55  ω    -92.00 -65.00   0.50    7.89    --  -78.00 -65.00 -38.59   54
 56  ω    -87.00 -61.00   0.50    7.89    --  -78.00 -75.00 126.49   52
 57  ω   -149.00-117.00   0.50    7.89    --  -78.00 -75.00 126.49   64
 58  ω    -87.00 -61.00   0.50    7.89    --  -78.00 -74.00  57.17   52
 59  ω    -94.00 -61.00   0.50    7.89    --  -78.00 -73.00-149.89   66
 60  ω   -129.00-104.00   0.50    7.89    --  -78.00 -73.00-149.89   50
 61  ω   -103.00 -66.00   0.50    7.89    --  -82.00 -72.00-117.71   74
 62  ω   -150.00-106.00   0.50    7.89    --  -82.00 -72.00-117.71   88
 63  ω   -150.00-109.00   0.50    7.89    --  -82.00 -66.00  -8.18   82
 64  ω    -96.00 -65.00   0.50    7.89    --  -82.00 -73.00 167.79   62
 65  ω   -152.00-118.00   0.50    7.89    --  -82.00 -73.00 167.79   68
 66  ω   -102.00 -68.00   0.50    7.89    --  -82.00 -66.00  -8.18   68
 67  ω    -91.00 -65.00   0.50    7.89    --  -82.00 -74.00  70.30   52
 68  ω     64.00  95.00   0.50    7.89    --   82.00  76.00  -7.54   62
 69  ω    -94.00 -68.00   0.50    7.89    --  -86.00 -76.00 -49.75   52
 70  ω   -156.00-117.00   0.50    7.89    --  -86.00 -76.00 -49.75   78
 71  ω   -138.00-104.00   0.50    7.89    --  -86.00 -75.00  33.68   68
 72  ω    -97.00 -71.00   0.50    7.89    --  -86.00 -75.00  33.68   52
 73  ω   -158.00 -72.00   0.50    7.89    --  -90.00 -77.00-120.00  172
 74  ω   -102.00 -76.00   0.50    7.89    --  -90.00 -77.00 -60.00   52
 75  ω   -150.00 -78.00   0.50    7.89    --  -90.00 -68.00-170.37  144
 76  ω   -114.00 -76.00   0.50    7.89    --  -90.00 -67.00 -88.16   76
 77  ω   -157.00-118.00   0.50    7.89    --  -90.00 -67.00 -88.16   78
 78  ω   -131.00 -74.00   0.50    7.89    --  -90.00 -75.00 134.71  114
 79  ω    -44.00 -19.00   0.50    7.89    --  -90.00  38.00-150.00   50
 80  ω   -159.00 -72.00   0.50    7.89    --  -90.00 -76.00  27.38  174
 81  ω   -157.00 -72.00   0.50    7.89    --  -90.00 -77.00-150.00  170
 82  ω   -101.00 -76.00   0.50    7.89    --  -90.00 -69.00 -96.22   50
 83  ω   -102.00 -76.00   0.50    7.89    --  -90.00 -66.00 149.67   52
 84  ω   -156.00-129.00   0.50    7.89    --  -90.00 -66.00 149.67   54
 85  ω   -110.00 -77.00   0.50    7.89    --  -90.00 -64.00 -25.12   66
 86  ω   -157.00-120.00   0.50    7.89    --  -90.00 -64.00 -25.12   74
 87  ω   -153.00 -72.00   0.50    7.89    --  -90.00 -77.00  62.01  162
 88  ω   -114.00 -77.00   0.50    7.89    --  -90.00 -65.00 -71.19   74
 89  ω   -160.00-122.00   0.50    7.89    --  -90.00 -65.00 -71.19   76
 90  ω   -140.00 -72.00   0.50    7.89    --  -90.00 -77.00  68.12  136
 91  ω   -159.00 -76.00   0.50    7.89    --  -90.00 -66.00  99.40  166
 92  ω   -102.00 -77.00   0.50    7.89    --  -90.00 -65.00 177.12   50
 93  ω    -97.00 -72.00   0.50    7.89    --  -90.00 -77.00 -30.00   50
 94  ω   -160.00-130.00   0.50    7.89    --  -90.00 -65.00 177.12   60
 95  ω   -144.00-119.00   0.50    7.89    --  -90.00 -77.00 -30.00   50
 96  ω    -97.00 -72.00   0.50    7.89    --  -90.00 -77.00  90.00   50
 97  ω   -149.00-124.00   0.50    7.89    --  -90.00 -77.00  90.00   50
 98  ω    -47.00 -20.00   0.50    7.89    --  -90.00  38.00 -60.00   54
 99  ω   -116.00 -78.00   0.50    7.89    --  -90.00 -65.00 146.19   76
100  ω    -45.00 -20.00   0.50    7.89    --  -90.00  38.00  60.00   50
101  ω     41.00  76.00   0.50    7.89    --  109.81-125.00 -30.00   70
102  ω     42.00  85.00   0.50    7.89    --  109.81 -77.00  60.00   86
103  ω     40.00  72.00   0.50    7.89    --  109.81 -99.00 150.00   64
104  ω     43.00 101.00   0.50    7.89    --  109.81 -99.00  30.00  116
105  ω     72.00  98.00   0.50    7.89    --  109.81 -99.00 -30.00   52
106  ω     40.00  92.00   0.50    7.89    --  109.81 -99.00   0.00  104
107  ω     41.00  71.00   0.50    7.89    --  109.81 -99.00 -30.00   60
108  ω     46.00 108.00   0.50    7.89    --  109.81-125.00 -90.00  124
109  ω     41.00  99.00   0.50    7.89    --  109.81 -77.00 150.00  116
110  ω     78.00 110.00   0.50    7.89    --  109.81-125.00 -30.00   64
111  ω     79.00 106.00   0.50    7.89    --  109.81 -99.00 150.00   54
112  ω     46.00 109.00   0.50    7.89    --  109.81-125.00 150.00  126
113  ω     40.00 100.00   0.50    7.89    --  109.81 -99.00 -90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0872076000
_diffrn_orient_matrix_UB_12      -0.0517788000
_diffrn_orient_matrix_UB_13      -0.0601162000
_diffrn_orient_matrix_UB_21      -0.1057550000
_diffrn_orient_matrix_UB_22      -0.0278486000
_diffrn_orient_matrix_UB_23      0.0880637000
_diffrn_orient_matrix_UB_31      -0.0955974000
_diffrn_orient_matrix_UB_32      0.1183298000
_diffrn_orient_matrix_UB_33      -0.0235884000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5585
_reflns_number_total             6294
_reflns_odcompleteness_completeness 97.49
_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 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.057
_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)+(0.0443P)²+0.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl1B)=Sof(Cl3B)=Sof(Cl2B)=Sof(C39B)=Sof(H39B)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl1A)=Sof(Cl2A)=Sof(C39A)=Sof(H39A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C2(H2), C31(H31), C17(H17), C27(H27), C10(H10), C8(H8), C24(H24),
 C30(H30), C15(H15), C18(H18), C9(H9), C21(H21), C33(H33), C37(H37), C5(H5),
 C3(H3), C11(H11), C14(H14), C34(H34), C23(H23), C36(H36), C20(H20), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.23206(15) 0.42961(11) 0.81852(9) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.21457(15) 0.56540(11) 0.64237(9) 0.0232(3) Uani 1 1 d . . . . .
C13 C 0.21894(18) 0.63421(13) 0.55028(11) 0.0225(3) Uani 1 1 d . . . . .
C28 C 0.11287(18) 0.29987(14) 1.06191(12) 0.0253(3) Uani 1 1 d . . . . .
H28 H 0.025389 0.299710 1.102753 0.030 Uiso 1 1 calc R U . . .
C2 C 0.25426(17) 0.39240(14) 0.56727(11) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.249279 0.438267 0.506746 0.028 Uiso 1 1 calc R U . . .
C6 C 0.24896(16) 0.37588(13) 0.73720(11) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.24725(17) 0.17927(13) 1.19367(11) 0.0225(3) Uani 1 1 d . . . . .
C29 C 0.24363(17) 0.23971(13) 1.09480(11) 0.0217(3) Uani 1 1 d . . . . .
C19 C 0.23084(17) 0.81977(13) 0.26854(11) 0.0221(3) Uani 1 1 d . . . . .
C22 C 0.24457(18) 0.92400(14) 0.07937(11) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.26749(18) 1.01441(13) -0.09745(10) 0.0345(4) Uani 1 1 d . . . . .
N4 N 0.2545(2) -0.02767(15) 1.55621(11) 0.0472(5) Uani 1 1 d . . . . .
C31 C 0.36688(18) 0.30154(14) 0.94168(11) 0.0247(3) Uani 1 1 d . . . . .
H31 H 0.454147 0.302142 0.900667 0.030 Uiso 1 1 calc R U . . .
C1 C 0.24163(16) 0.44492(13) 0.64743(11) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.35510(17) 0.70425(14) 0.40619(11) 0.0232(3) Uani 1 1 d . . . . .
H17 H 0.445877 0.709155 0.370055 0.028 Uiso 1 1 calc R U . . .
C7 C 0.24360(16) 0.54614(13) 0.81004(11) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.10903(18) 0.35972(14) 0.97060(11) 0.0254(3) Uani 1 1 d . . . . .
H27 H 0.019242 0.399331 0.949201 0.031 Uiso 1 1 calc R U . . .
C25 C 0.25523(19) 0.97556(14) -0.01869(12) 0.0271(4) Uani 1 1 d . . . . .
C10 C 0.25937(17) 0.77938(14) 0.79085(12) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.263220 0.858782 0.784525 0.031 Uiso 1 1 calc R U . . .
C26 C 0.23621(18) 0.36173(13) 0.91057(11) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.26523(17) 0.59468(14) 0.88681(11) 0.0246(3) Uani 1 1 d . . . . .
H8 H 0.276018 0.547844 0.946537 0.030 Uiso 1 1 calc R U . . .
C24 C 0.35221(17) 0.86665(13) 0.22629(11) 0.0223(3) Uani 1 1 d . . . . .
H24 H 0.430942 0.862758 0.262424 0.027 Uiso 1 1 calc R U . . .
C30 C 0.36981(17) 0.24070(14) 1.03246(11) 0.0236(3) Uani 1 1 d . . . . .
H30 H 0.459357 0.198856 1.052681 0.028 Uiso 1 1 calc R U . . .
C15 C 0.09481(18) 0.75393(15) 0.42382(12) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.006750 0.793552 0.399880 0.033 Uiso 1 1 calc R U . . .
C16 C 0.22625(17) 0.75997(14) 0.36754(11) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.35091(18) 0.64226(14) 0.49646(11) 0.0246(3) Uani 1 1 d . . . . .
H18 H 0.438798 0.604930 0.521842 0.029 Uiso 1 1 calc R U . . .
C9 C 0.27141(18) 0.71103(15) 0.87784(12) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.283903 0.743301 0.931539 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2521(2) 0.06988(14) 1.38142(11) 0.0289(4) Uani 1 1 d . . . . .
C21 C 0.12162(19) 0.87881(15) 0.12030(12) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.042801 0.883179 0.084124 0.035 Uiso 1 1 calc R U . . .
C33 C 0.12543(18) 0.13750(14) 1.24256(12) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.040434 0.146168 1.211251 0.031 Uiso 1 1 calc R U . . .
C37 C 0.37143(19) 0.16466(15) 1.24111(12) 0.0271(4) Uani 1 1 d . . . . .
H37 H 0.454962 0.192587 1.209100 0.032 Uiso 1 1 calc R U . . .
C5 C 0.26658(16) 0.25751(14) 0.74318(11) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.269890 0.211106 0.803532 0.027 Uiso 1 1 calc R U . . .
C3 C 0.27422(17) 0.27299(14) 0.57406(12) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.284130 0.238244 0.518386 0.030 Uiso 1 1 calc R U . . .
C11 C 0.24153(17) 0.73121(14) 0.71236(12) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.234846 0.778057 0.652341 0.028 Uiso 1 1 calc R U . . .
C12 C 0.23340(16) 0.61561(14) 0.72074(11) 0.0211(3) Uani 1 1 d . . . . .
C14 C 0.09099(18) 0.69104(15) 0.51400(12) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.000677 0.686894 0.550939 0.033 Uiso 1 1 calc R U . . .
C34 C 0.12654(19) 0.08395(14) 1.33540(12) 0.0282(4) Uani 1 1 d . . . . .
H34 H 0.042679 0.056867 1.367767 0.034 Uiso 1 1 calc R U . . .
C23 C 0.35974(17) 0.91860(14) 0.13282(11) 0.0234(3) Uani 1 1 d . . . . .
H23 H 0.442765 0.950421 0.105156 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3748(2) 0.11022(15) 1.33391(12) 0.0304(4) Uani 1 1 d . . . . .
H36 H 0.460243 0.100416 1.365001 0.037 Uiso 1 1 calc R U . . .
C20 C 0.11552(18) 0.82750(15) 0.21419(12) 0.0283(4) Uani 1 1 d . . . . .
H20 H 0.031650 0.797045 0.242162 0.034 Uiso 1 1 calc R U . . .
C4 C 0.27949(17) 0.20562(14) 0.66193(12) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.291829 0.124525 0.666994 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2536(2) 0.01471(15) 1.47830(13) 0.0347(4) Uani 1 1 d . . . . .
Cl3A Cl -0.4120(2) 0.57389(13) 0.69319(12) 0.0286(4) Uani 0.659(9) 1 d . . P A
1
Cl1A Cl -0.10776(17) 0.54039(18) 0.72086(10) 0.0369(5) Uani 0.659(9) 1 d . . P
A 1
Cl2A Cl -0.3126(3) 0.4610(4) 0.87177(16) 0.0579(7) Uani 0.659(9) 1 d . . P A 1
C39A C -0.2699(3) 0.4820(3) 0.7485(2) 0.0254(8) Uani 0.659(9) 1 d . . P A 1
Cl1B Cl -0.1034(5) 0.4966(9) 0.7151(5) 0.0931(17) Uani 0.341(9) 1 d . . P A 2
Cl3B Cl -0.4035(7) 0.5621(6) 0.6943(4) 0.090(2) Uani 0.341(9) 1 d . . P A 2
Cl2B Cl -0.3074(8) 0.4246(5) 0.8633(5) 0.0672(12) Uani 0.341(9) 1 d . . P A 2
C39B C -0.2775(9) 0.5368(10) 0.7749(7) 0.053(2) Uani 0.341(9) 1 d . . P A 2
H39A H -0.248(4) 0.412(3) 0.725(2) 0.041(9) Uiso 0.659(9) 1 d . . P A 1
H39B H -0.279(7) 0.604(6) 0.802(5) 0.045(19) Uiso 0.341(9) 1 d . . 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
N2 C6 1.406(2) . ?
N2 C7 1.409(2) . ?
N2 C26 1.4341(19) . ?
N1 C13 1.4387(19) . ?
N1 C1 1.412(2) . ?
N1 C12 1.410(2) . ?
C13 C18 1.391(2) . ?
C13 C14 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(2) . ?
C28 C27 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(2) . ?
C2 C3 1.399(2) . ?
C6 C1 1.414(2) . ?
C6 C5 1.389(2) . ?
C32 C29 1.485(2) . ?
C32 C33 1.401(2) . ?
C32 C37 1.399(2) . ?
C29 C30 1.396(2) . ?
C19 C24 1.397(2) . ?
C19 C16 1.482(2) . ?
C19 C20 1.400(2) . ?
C22 C25 1.441(2) . ?
C22 C21 1.395(2) . ?
C22 C23 1.396(2) . ?
N3 C25 1.150(2) . ?
N4 C38 1.150(2) . ?
C31 H31 0.9500 . ?
C31 C26 1.391(2) . ?
C31 C30 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.404(2) . ?
C17 C18 1.384(2) . ?
C7 C8 1.386(2) . ?
C7 C12 1.413(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(2) . ?
C10 C11 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(2) . ?
C30 H30 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.399(2) . ?
C15 C14 1.387(2) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C35 C34 1.399(3) . ?
C35 C36 1.395(3) . ?
C35 C38 1.439(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C14 H14 0.9500 . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
Cl3A C39A 1.749(3) . ?
Cl1A C39A 1.776(4) . ?
Cl2A C39A 1.754(4) . ?
C39A H39A 0.94(4) . ?
Cl1B C39B 1.774(13) . ?
Cl3B C39B 1.717(10) . ?
Cl2B C39B 1.729(10) . ?
C39B H39B 0.95(7) . ?

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
C6 N2 C7 120.18(13) . . ?
C6 N2 C26 120.00(13) . . ?
C7 N2 C26 118.31(13) . . ?
C1 N1 C13 118.31(13) . . ?
C12 N1 C13 118.12(13) . . ?
C12 N1 C1 119.97(13) . . ?
C18 C13 N1 120.31(14) . . ?
C14 C13 N1 119.99(14) . . ?
C14 C13 C18 119.68(15) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.07(15) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.07(15) . . ?
C3 C2 H2 119.5 . . ?
N2 C6 C1 118.83(14) . . ?
C5 C6 N2 121.73(14) . . ?
C5 C6 C1 119.39(14) . . ?
C33 C32 C29 120.90(14) . . ?
C37 C32 C29 120.83(14) . . ?
C37 C32 C33 118.26(15) . . ?
C28 C29 C32 120.62(14) . . ?
C30 C29 C28 117.90(14) . . ?
C30 C29 C32 121.47(14) . . ?
C24 C19 C16 120.80(14) . . ?
C24 C19 C20 118.41(15) . . ?
C20 C19 C16 120.76(14) . . ?
C21 C22 C25 120.60(15) . . ?
C21 C22 C23 120.28(15) . . ?
C23 C22 C25 119.12(15) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C26 120.02(15) . . ?
N1 C1 C6 119.08(14) . . ?
C2 C1 N1 121.83(14) . . ?
C2 C1 C6 119.02(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.54(15) . . ?
N2 C7 C12 119.16(14) . . ?
C8 C7 N2 121.89(14) . . ?
C8 C7 C12 118.95(14) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.07(15) . . ?
C26 C27 H27 120.0 . . ?
N3 C25 C22 177.94(19) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.63(15) . . ?
C11 C10 H10 120.2 . . ?
C31 C26 N2 120.79(14) . . ?
C27 C26 N2 119.50(14) . . ?
C27 C26 C31 119.67(14) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.10(15) . . ?
C9 C8 H8 119.4 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.17(15) . . ?
C23 C24 H24 119.4 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.26(15) . . ?
C31 C30 H30 119.4 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.06(15) . . ?
C17 C16 C19 120.27(14) . . ?
C15 C16 C19 121.50(14) . . ?
C15 C16 C17 118.20(14) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.45(15) . . ?
C17 C18 H18 119.8 . . ?
C10 C9 C8 119.96(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C34 C35 C38 119.80(16) . . ?
C36 C35 C34 120.14(15) . . ?
C36 C35 C38 120.06(17) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.40(15) . . ?
C20 C21 H21 120.3 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.28(16) . . ?
C34 C33 H33 119.4 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.20(16) . . ?
C36 C37 H37 119.4 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.06(15) . . ?
C4 C5 H5 119.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.88(15) . . ?
C4 C3 H3 120.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.89(15) . . ?
C12 C11 H11 119.6 . . ?
N1 C12 C7 118.81(14) . . ?
C11 C12 N1 121.77(14) . . ?
C11 C12 C7 119.42(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.02(15) . . ?
C15 C14 H14 120.0 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.53(16) . . ?
C33 C34 H34 120.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.58(15) . . ?
C24 C23 H23 120.2 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.59(16) . . ?
C37 C36 H36 120.2 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.14(15) . . ?
C21 C20 H20 119.4 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.57(15) . . ?
C3 C4 H4 120.2 . . ?
N4 C38 C35 178.89(19) . . ?
Cl3A C39A Cl1A 110.3(2) . . ?
Cl3A C39A Cl2A 110.4(2) . . ?
Cl3A C39A H39A 111(2) . . ?
Cl1A C39A H39A 105(2) . . ?
Cl2A C39A Cl1A 109.3(2) . . ?
Cl2A C39A H39A 111(2) . . ?
Cl1B C39B H39B 109(4) . . ?
Cl3B C39B Cl1B 108.4(8) . . ?
Cl3B C39B Cl2B 111.4(7) . . ?
Cl3B C39B H39B 110(4) . . ?
Cl2B C39B Cl1B 107.4(8) . . ?
Cl2B C39B H39B 110(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
N2 C6 C1 N1 -1.3(2) . . . . ?
N2 C6 C1 C2 -178.25(14) . . . . ?
N2 C6 C5 C4 178.34(14) . . . . ?
N2 C7 C8 C9 -177.77(15) . . . . ?
N2 C7 C12 N1 -1.1(2) . . . . ?
N2 C7 C12 C11 178.60(14) . . . . ?
N1 C13 C18 C17 177.15(14) . . . . ?
N1 C13 C14 C15 -177.62(15) . . . . ?
C13 N1 C1 C2 -8.0(2) . . . . ?
C13 N1 C1 C6 175.13(14) . . . . ?
C13 N1 C12 C7 -173.88(14) . . . . ?
C13 N1 C12 C11 6.4(2) . . . . ?
C28 C29 C30 C31 1.6(2) . . . . ?
C28 C27 C26 N2 -176.18(14) . . . . ?
C28 C27 C26 C31 1.4(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C6 N2 C7 C8 -163.01(15) . . . . ?
C6 N2 C7 C12 16.8(2) . . . . ?
C6 N2 C26 C31 74.7(2) . . . . ?
C6 N2 C26 C27 -107.75(18) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C32 C29 C30 C31 -177.02(15) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C37 C36 C35 -0.5(3) . . . . ?
C29 C28 C27 C26 -0.7(3) . . . . ?
C29 C32 C33 C34 -178.21(15) . . . . ?
C29 C32 C37 C36 178.82(15) . . . . ?
C19 C24 C23 C22 -0.3(2) . . . . ?
C22 C21 C20 C19 -0.3(3) . . . . ?
C1 N1 C13 C18 -73.40(19) . . . . ?
C1 N1 C13 C14 105.31(18) . . . . ?
C1 N1 C12 C7 -15.6(2) . . . . ?
C1 N1 C12 C11 164.65(14) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C1 C6 C5 C4 1.0(2) . . . . ?
C7 N2 C6 C1 -15.5(2) . . . . ?
C7 N2 C6 C5 167.23(14) . . . . ?
C7 N2 C26 C31 -91.26(18) . . . . ?
C7 N2 C26 C27 86.25(19) . . . . ?
C7 C8 C9 C10 -1.6(2) . . . . ?
C27 C28 C29 C32 177.90(15) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C25 C22 C21 C20 178.62(16) . . . . ?
C25 C22 C23 C24 -178.34(15) . . . . ?
C10 C11 C12 N1 179.64(14) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C26 N2 C6 C1 178.80(14) . . . . ?
C26 N2 C6 C5 1.5(2) . . . . ?
C26 N2 C7 C8 3.0(2) . . . . ?
C26 N2 C7 C12 -177.26(14) . . . . ?
C26 C31 C30 C29 -1.0(2) . . . . ?
C8 C7 C12 N1 178.63(14) . . . . ?
C8 C7 C12 C11 -1.6(2) . . . . ?
C24 C19 C16 C17 -28.7(2) . . . . ?
C24 C19 C16 C15 153.51(16) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C30 C31 C26 N2 177.00(14) . . . . ?
C30 C31 C26 C27 -0.5(2) . . . . ?
C16 C19 C24 C23 177.43(15) . . . . ?
C16 C19 C20 C21 -177.13(16) . . . . ?
C16 C17 C18 C13 0.0(2) . . . . ?
C16 C15 C14 C13 0.9(3) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C18 C17 C16 C19 -175.94(15) . . . . ?
C18 C17 C16 C15 2.0(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C33 C32 C29 C28 27.9(2) . . . . ?
C33 C32 C29 C30 -153.49(16) . . . . ?
C33 C32 C37 C36 0.1(2) . . . . ?
C37 C32 C29 C28 -150.76(16) . . . . ?
C37 C32 C29 C30 27.8(2) . . . . ?
C37 C32 C33 C34 0.5(2) . . . . ?
C5 C6 C1 N1 176.04(14) . . . . ?
C5 C6 C1 C2 -0.9(2) . . . . ?
C3 C2 C1 N1 -176.93(14) . . . . ?
C3 C2 C1 C6 -0.1(2) . . . . ?
C11 C10 C9 C8 -0.2(2) . . . . ?
C12 N1 C13 C18 85.24(19) . . . . ?
C12 N1 C13 C14 -96.05(18) . . . . ?
C12 N1 C1 C2 -166.28(14) . . . . ?
C12 N1 C1 C6 16.9(2) . . . . ?
C12 C7 C8 C9 2.5(2) . . . . ?
C14 C13 C18 C17 -1.6(2) . . . . ?
C14 C15 C16 C19 175.44(16) . . . . ?
C14 C15 C16 C17 -2.4(3) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C23 C22 C21 C20 -0.7(3) . . . . ?
C36 C35 C34 C33 0.3(3) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
C20 C19 C16 C17 149.35(16) . . . . ?
C20 C19 C16 C15 -28.5(2) . . . . ?
C38 C35 C34 C33 179.67(16) . . . . ?
C38 C35 C36 C37 -179.07(16) . . . . ?

_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.743
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHC3'
_exptl_crystal_preparation       Luminescent
