#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131291
loop_
_publ_author_name
'Derkowski, Wojciech'
'Kumar, Dharmandra'
'Gryber, Tomasz'
'Wagner, Jakub'
'Morawiak, Maja'
'Kochman, Michał Andrzej'
'Kubas, Adam'
'Data, Przemysław'
'Lindner, Marcin'
_publ_section_title
;
 V-shaped donor--acceptor organic emitters. A new approach towards
 efficient TADF OLED devices
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2815
_journal_page_last               2818
_journal_paper_doi               10.1039/D2CC06978D
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C43 H34 N4, 2(Cl)'
_chemical_formula_sum            'C43 H34 Cl2 N4'
_chemical_formula_weight         677.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7869(3)
_cell_length_b                   14.6254(3)
_cell_length_c                   18.9250(4)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      3.85
_cell_volume                     3476.70(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.427
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0822
_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)+(0.1597P)²+2.2434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4140
_reflns_number_total             6382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06978d2.cif
_cod_data_source_block           WDE0056_10B_A_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131291
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.734
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
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'
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
Cl2 Cl 0.9212(3) 0.5356(3) 0.9456(3) 0.279(2) Uani 1 1 d . . . . .
N1 N 0.2659(3) 0.4873(2) 0.52827(15) 0.0591(8) Uani 1 1 d . . . . .
N2 N 0.1462(2) 0.7321(2) 0.29834(16) 0.0530(8) Uani 1 1 d . . . . .
N3 N -0.0478(2) 0.9317(2) 0.34069(15) 0.0505(7) Uani 1 1 d . . . . .
N4 N 0.1584(2) 1.0026(2) 0.35174(16) 0.0557(8) Uani 1 1 d . . . . .
C1 C 0.2303(3) 0.4964(2) 0.59353(18) 0.0479(8) Uani 1 1 d . . . . .
C2 C 0.1581(3) 0.5647(3) 0.6022(2) 0.0539(9) Uani 1 1 d . . . . .
H2 H 0.1330 0.6038 0.5640 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1231(3) 0.5757(3) 0.6656(2) 0.0615(10) Uani 1 1 d . . . . .
H3 H 0.0762 0.6227 0.6708 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1579(3) 0.5167(3) 0.7219(2) 0.0691(11) Uani 1 1 d . . . . .
H4 H 0.1331 0.5223 0.7648 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2302(3) 0.4491(3) 0.7135(2) 0.0624(10) Uani 1 1 d . . . . .
H5 H 0.2540 0.4100 0.7519 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2684(3) 0.4372(3) 0.65081(18) 0.0499(8) Uani 1 1 d . . . . .
C7 C 0.3583(3) 0.3706(3) 0.64715(19) 0.0589(10) Uani 1 1 d . . . . .
C8 C 0.3665(3) 0.3506(2) 0.56917(18) 0.0503(8) Uani 1 1 d . . . . .
C9 C 0.4227(4) 0.2772(3) 0.5513(3) 0.0838(14) Uani 1 1 d . . . . .
H9 H 0.4509 0.2360 0.5873 0.101 Uiso 1 1 calc R U . . .
C10 C 0.4397(6) 0.2616(4) 0.4822(3) 0.110(2) Uani 1 1 d . . . . .
H10 H 0.4778 0.2106 0.4721 0.132 Uiso 1 1 calc R U . . .
C11 C 0.4000(4) 0.3214(4) 0.4297(2) 0.0869(15) Uani 1 1 d . . . . .
H11 H 0.4119 0.3120 0.3833 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3424(4) 0.3957(3) 0.4441(2) 0.0661(11) Uani 1 1 d . . . . .
H12 H 0.3153 0.4364 0.4074 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3242(3) 0.4107(2) 0.51413(18) 0.0497(8) Uani 1 1 d . . . . .
C14 C 0.2331(3) 0.5523(3) 0.47170(18) 0.0543(9) Uani 1 1 d . . . . .
C15 C 0.1307(3) 0.5508(3) 0.43133(19) 0.0536(9) Uani 1 1 d . . . . .
H15 H 0.0815 0.5091 0.4428 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1004(3) 0.6103(2) 0.37422(18) 0.0485(8) Uani 1 1 d . . . . .
H16 H 0.0311 0.6093 0.3482 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1745(3) 0.6721(2) 0.35574(17) 0.0441(8) Uani 1 1 d . . . . .
C18 C 0.2766(3) 0.6746(3) 0.39818(19) 0.0534(9) Uani 1 1 d . . . . .
H18 H 0.3263 0.7165 0.3876 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3042(3) 0.6159(3) 0.45521(19) 0.0585(10) Uani 1 1 d . . . . .
H19 H 0.3721 0.6191 0.4832 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0423(3) 0.7362(2) 0.25536(17) 0.0460(8) Uani 1 1 d . . . . .
C21 C 0.0040(3) 0.6669(3) 0.2076(2) 0.0557(9) Uani 1 1 d . . . . .
H21 H 0.0453 0.6153 0.2044 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0958(3) 0.6748(3) 0.1646(2) 0.0617(10) Uani 1 1 d . . . . .
H22 H -0.1221 0.6279 0.1331 0.074 Uiso 1 1 calc R U . . .
C23 C -0.1562(3) 0.7518(3) 0.1685(2) 0.0607(10) Uani 1 1 d . . . . .
C24 C -0.1182(3) 0.8211(3) 0.21560(19) 0.0550(9) Uani 1 1 d . . . . .
H24 H -0.1598 0.8727 0.2181 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0180(3) 0.8147(2) 0.25953(17) 0.0449(8) Uani 1 1 d . . . . .
C26 C 0.0226(2) 0.8919(2) 0.30808(16) 0.0451(8) Uani 1 1 d . . . . .
C27 C 0.1291(3) 0.9266(2) 0.31509(17) 0.0476(8) Uani 1 1 d . . . . .
C28 C 0.2116(2) 0.8848(2) 0.27981(17) 0.0461(8) Uani 1 1 d . . . . .
C29 C 0.2848(3) 0.9399(3) 0.2537(2) 0.0557(9) Uani 1 1 d . . . . .
C30 C 0.3645(3) 0.9032(3) 0.2236(2) 0.0625(10) Uani 1 1 d . . . . .
H30 H 0.4135 0.9412 0.2077 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3721(3) 0.8087(3) 0.2167(2) 0.0638(10) Uani 1 1 d . . . . .
H31 H 0.4253 0.7837 0.1952 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3012(3) 0.7527(3) 0.2417(2) 0.0573(9) Uani 1 1 d . . . . .
H32 H 0.3065 0.6896 0.2372 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2213(2) 0.7898(2) 0.27383(18) 0.0471(8) Uani 1 1 d . . . . .
C34 C -0.0166(3) 1.0075(3) 0.38098(18) 0.0510(8) Uani 1 1 d . . . . .
C35 C -0.0871(3) 1.0514(3) 0.41830(19) 0.0579(9) Uani 1 1 d . . . . .
H35 H -0.1552 1.0276 0.4155 0.069 Uiso 1 1 calc R U . . .
C36 C -0.0591(3) 1.1283(3) 0.45884(19) 0.0592(10) Uani 1 1 d . . . . .
C37 C 0.0445(4) 1.1651(3) 0.4633(2) 0.0672(11) Uani 1 1 d . . . . .
C38 C 0.1145(3) 1.1233(3) 0.4268(2) 0.0669(11) Uani 1 1 d . . . . .
H38 H 0.1821 1.1481 0.4293 0.080 Uiso 1 1 calc R U . . .
C39 C 0.0866(3) 1.0436(3) 0.38555(19) 0.0532(9) Uani 1 1 d . . . . .
C40 C 0.3425(6) 0.2805(4) 0.6867(3) 0.117(2) Uani 1 1 d . . . . .
H40A H 0.3362 0.2938 0.7354 0.175 Uiso 1 1 calc R U . . .
H40B H 0.4026 0.2411 0.6866 0.175 Uiso 1 1 calc R U . . .
H40C H 0.2790 0.2506 0.6625 0.175 Uiso 1 1 calc R U . . .
C41 C 0.4631(4) 0.4173(5) 0.6815(3) 0.101(2) Uani 1 1 d . . . . .
H41A H 0.4727 0.4717 0.6551 0.152 Uiso 1 1 calc R U . . .
H41B H 0.5214 0.3762 0.6805 0.152 Uiso 1 1 calc R U . . .
H41C H 0.4608 0.4330 0.7305 0.152 Uiso 1 1 calc R U . . .
C42 C -0.1358(4) 1.1716(3) 0.4995(2) 0.0736(12) Uani 1 1 d . . . . .
H42A H -0.1996 1.1356 0.4936 0.110 Uiso 1 1 calc R U . . .
H42B H -0.1529 1.2321 0.4813 0.110 Uiso 1 1 calc R U . . .
H42C H -0.1041 1.1749 0.5496 0.110 Uiso 1 1 calc R U . . .
C43 C 0.0786(5) 1.2491(4) 0.5075(3) 0.0981(17) Uani 1 1 d . . . . .
H43A H 0.0831 1.2352 0.5576 0.147 Uiso 1 1 calc R U . . .
H43B H 0.0273 1.2970 0.4939 0.147 Uiso 1 1 calc R U . . .
H43C H 0.1469 1.2689 0.4994 0.147 Uiso 1 1 calc R U . . .
H23 H -0.223(4) 0.755(3) 0.138(2) 0.065(11) Uiso 1 1 d . . . . .
H29 H 0.275(3) 1.003(3) 0.261(2) 0.061(11) Uiso 1 1 d . . . . .
Cl1 Cl 0.8788(7) 0.4627(5) 1.0507(6) 0.477(6) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 N1 C1 121.1(3) . . ?
C13 N1 C14 118.7(3) . . ?
C1 N1 C14 119.8(3) . . ?
C17 N2 C33 122.5(3) . . ?
C17 N2 C20 123.4(3) . . ?
C33 N2 C20 113.9(3) . . ?
C26 N3 C34 117.9(3) . . ?
C27 N4 C39 117.9(3) . . ?
C2 C1 N1 120.3(3) . . ?
C2 C1 C6 119.7(3) . . ?
N1 C1 C6 120.1(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 121.2(3) . . ?
C6 C7 C8 110.9(3) . . ?
C6 C7 C41 107.7(3) . . ?
C8 C7 C41 106.4(3) . . ?
C6 C7 C40 110.9(4) . . ?
C8 C7 C40 110.0(4) . . ?
C41 C7 C40 110.8(4) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C7 121.5(3) . . ?
C13 C8 C7 121.0(3) . . ?
C8 C9 C10 123.0(4) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 N1 120.5(3) . . ?
C8 C13 C12 119.9(3) . . ?
N1 C13 C12 119.5(3) . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 N1 120.2(3) . . ?
C15 C14 N1 121.0(4) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 120.9(3) . . ?
N2 C17 C18 120.6(3) . . ?
C16 C17 C18 118.4(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 120.5(3) . . ?
C21 C20 N2 121.4(3) . . ?
C25 C20 N2 118.0(3) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 118(2) . . ?
C24 C23 H23 122(3) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 118.5(3) . . ?
C24 C25 C26 119.6(3) . . ?
C20 C25 C26 121.8(3) . . ?
N3 C26 C27 121.2(3) . . ?
N3 C26 C25 115.7(3) . . ?
C27 C26 C25 122.8(3) . . ?
N4 C27 C26 121.0(3) . . ?
N4 C27 C28 115.3(3) . . ?
C26 C27 C28 123.7(3) . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 C27 120.2(3) . . ?
C33 C28 C27 121.8(3) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 125(3) . . ?
C28 C29 H29 113(2) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 N2 120.5(3) . . ?
C28 C33 N2 119.2(3) . . ?
N3 C34 C35 120.4(3) . . ?
N3 C34 C39 120.8(3) . . ?
C35 C34 C39 118.7(3) . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 C42 120.4(4) . . ?
C37 C36 C42 120.3(4) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 C43 119.7(4) . . ?
C36 C37 C43 120.9(4) . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
N4 C39 C34 121.0(3) . . ?
N4 C39 C38 120.2(3) . . ?
C34 C39 C38 118.8(4) . . ?
C7 C40 H40A 109.5 . . ?
C7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C41 H41A 109.5 . . ?
C7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 C13 1.400(4) . ?
N1 C1 1.400(4) . ?
N1 C14 1.434(4) . ?
N2 C17 1.391(4) . ?
N2 C33 1.419(4) . ?
N2 C20 1.424(4) . ?
N3 C26 1.319(4) . ?
N3 C34 1.362(5) . ?
N4 C27 1.326(5) . ?
N4 C39 1.354(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.518(5) . ?
C7 C8 1.527(5) . ?
C7 C41 1.536(6) . ?
C7 C40 1.548(6) . ?
C8 C9 1.370(6) . ?
C8 C13 1.392(5) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.350(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(5) . ?
C12 H12 0.9300 . ?
C14 C19 1.376(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(5) . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.384(5) . ?
C20 C25 1.394(5) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.94(4) . ?
C24 C25 1.394(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.487(5) . ?
C26 C27 1.436(5) . ?
C27 C28 1.482(5) . ?
C28 C29 1.394(5) . ?
C28 C33 1.401(5) . ?
C29 C30 1.366(5) . ?
C29 H29 0.94(4) . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C34 C35 1.401(5) . ?
C34 C39 1.408(5) . ?
C35 C36 1.371(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.417(6) . ?
C36 C42 1.496(5) . ?
C37 C38 1.373(6) . ?
C37 C43 1.504(6) . ?
C38 C39 1.411(6) . ?
C38 H38 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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
C13 N1 C1 C2 -169.3(3) . . . . ?
C14 N1 C1 C2 4.0(5) . . . . ?
C13 N1 C1 C6 11.5(5) . . . . ?
C14 N1 C1 C6 -175.2(3) . . . . ?
N1 C1 C2 C3 -179.2(4) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C7 171.8(4) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
N1 C1 C6 C5 -179.7(4) . . . . ?
C2 C1 C6 C7 -171.4(3) . . . . ?
N1 C1 C6 C7 7.8(5) . . . . ?
C5 C6 C7 C8 164.9(4) . . . . ?
C1 C6 C7 C8 -22.8(5) . . . . ?
C5 C6 C7 C41 -79.0(5) . . . . ?
C1 C6 C7 C41 93.2(4) . . . . ?
C5 C6 C7 C40 42.4(5) . . . . ?
C1 C6 C7 C40 -145.3(4) . . . . ?
C6 C7 C8 C9 -163.9(4) . . . . ?
C41 C7 C8 C9 79.3(5) . . . . ?
C40 C7 C8 C9 -40.9(6) . . . . ?
C6 C7 C8 C13 21.4(5) . . . . ?
C41 C7 C8 C13 -95.4(4) . . . . ?
C40 C7 C8 C13 144.5(4) . . . . ?
C13 C8 C9 C10 0.8(8) . . . . ?
C7 C8 C9 C10 -174.1(5) . . . . ?
C8 C9 C10 C11 0.5(10) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C9 C8 C13 N1 -179.9(4) . . . . ?
C7 C8 C13 N1 -5.0(5) . . . . ?
C9 C8 C13 C12 -1.6(6) . . . . ?
C7 C8 C13 C12 173.3(4) . . . . ?
C1 N1 C13 C8 -12.9(5) . . . . ?
C14 N1 C13 C8 173.8(4) . . . . ?
C1 N1 C13 C12 168.8(4) . . . . ?
C14 N1 C13 C12 -4.6(5) . . . . ?
C11 C12 C13 C8 1.2(6) . . . . ?
C11 C12 C13 N1 179.5(4) . . . . ?
C13 N1 C14 C19 -79.2(5) . . . . ?
C1 N1 C14 C19 107.4(4) . . . . ?
C13 N1 C14 C15 98.9(4) . . . . ?
C1 N1 C14 C15 -74.5(5) . . . . ?
C19 C14 C15 C16 1.6(6) . . . . ?
N1 C14 C15 C16 -176.6(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C33 N2 C17 C16 -174.1(3) . . . . ?
C20 N2 C17 C16 0.6(5) . . . . ?
C33 N2 C17 C18 8.5(5) . . . . ?
C20 N2 C17 C18 -176.8(3) . . . . ?
C15 C16 C17 N2 179.6(3) . . . . ?
C15 C16 C17 C18 -2.9(5) . . . . ?
N2 C17 C18 C19 179.4(3) . . . . ?
C16 C17 C18 C19 2.0(5) . . . . ?
C17 C18 C19 C14 0.8(6) . . . . ?
C15 C14 C19 C18 -2.6(6) . . . . ?
N1 C14 C19 C18 175.5(3) . . . . ?
C17 N2 C20 C21 -71.2(4) . . . . ?
C33 N2 C20 C21 104.0(4) . . . . ?
C17 N2 C20 C25 112.6(4) . . . . ?
C33 N2 C20 C25 -72.3(4) . . . . ?
C25 C20 C21 C22 -1.3(5) . . . . ?
N2 C20 C21 C22 -177.5(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C20 -0.8(5) . . . . ?
C23 C24 C25 C26 177.9(3) . . . . ?
C21 C20 C25 C24 1.2(5) . . . . ?
N2 C20 C25 C24 177.5(3) . . . . ?
C21 C20 C25 C26 -177.5(3) . . . . ?
N2 C20 C25 C26 -1.2(4) . . . . ?
C34 N3 C26 C27 0.4(5) . . . . ?
C34 N3 C26 C25 -174.6(3) . . . . ?
C24 C25 C26 N3 40.3(4) . . . . ?
C20 C25 C26 N3 -141.1(3) . . . . ?
C24 C25 C26 C27 -134.6(3) . . . . ?
C20 C25 C26 C27 44.0(5) . . . . ?
C39 N4 C27 C26 3.5(5) . . . . ?
C39 N4 C27 C28 -179.6(3) . . . . ?
N3 C26 C27 N4 -3.3(5) . . . . ?
C25 C26 C27 N4 171.4(3) . . . . ?
N3 C26 C27 C28 180.0(3) . . . . ?
C25 C26 C27 C28 -5.3(5) . . . . ?
N4 C27 C28 C29 -33.0(5) . . . . ?
C26 C27 C28 C29 143.9(3) . . . . ?
N4 C27 C28 C33 144.7(3) . . . . ?
C26 C27 C28 C33 -38.4(5) . . . . ?
C33 C28 C29 C30 -0.6(5) . . . . ?
C27 C28 C29 C30 177.3(3) . . . . ?
C28 C29 C30 C31 1.7(6) . . . . ?
C29 C30 C31 C32 -1.5(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C28 1.1(5) . . . . ?
C31 C32 C33 N2 178.6(3) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C27 C28 C33 C32 -178.6(3) . . . . ?
C29 C28 C33 N2 -178.4(3) . . . . ?
C27 C28 C33 N2 3.8(5) . . . . ?
C17 N2 C33 C32 67.1(5) . . . . ?
C20 N2 C33 C32 -108.0(4) . . . . ?
C17 N2 C33 C28 -115.3(4) . . . . ?
C20 N2 C33 C28 69.5(4) . . . . ?
C26 N3 C34 C35 -178.4(3) . . . . ?
C26 N3 C34 C39 2.1(5) . . . . ?
N3 C34 C35 C36 -179.4(3) . . . . ?
C39 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C34 C35 C36 C42 -178.3(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C42 C36 C37 C38 178.7(4) . . . . ?
C35 C36 C37 C43 -179.7(4) . . . . ?
C42 C36 C37 C43 -1.2(6) . . . . ?
C36 C37 C38 C39 -0.9(7) . . . . ?
C43 C37 C38 C39 179.0(4) . . . . ?
C27 N4 C39 C34 -1.0(5) . . . . ?
C27 N4 C39 C38 178.4(3) . . . . ?
N3 C34 C39 N4 -1.9(5) . . . . ?
C35 C34 C39 N4 178.6(3) . . . . ?
N3 C34 C39 C38 178.7(3) . . . . ?
C35 C34 C39 C38 -0.8(5) . . . . ?
C37 C38 C39 N4 -178.2(4) . . . . ?
C37 C38 C39 C34 1.2(6) . . . . ?
