#------------------------------------------------------------------------------
#$Date: 2019-09-18 10:59:30 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233934.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_7233934
loop_
_publ_author_name
'Zhiwen Zheng'
'Qingchen Dong'
'Liao Gou'
'Jian-Hua Su'
'Jinhai Huang'
_publ_section_title
;
 Novel hole transport materials based on
 N,N'-disubstituted-dihydrophenazine derivatives for electroluminescent
 diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9858
_journal_page_last               9865
_journal_paper_doi               10.1039/C4TC01965B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C44 H31 N3'
_chemical_formula_weight         601.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                102.839(3)
_cell_angle_beta                 96.717(3)
_cell_angle_gamma                102.722(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5653(13)
_cell_length_b                   11.8383(16)
_cell_length_c                   14.678(2)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.43
_cell_volume                     1556.5(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         1.824
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4984
_reflns_number_total             9511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_database_code               7233934
_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   0.974
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.80054(15) 0.85042(13) 0.07928(10) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.63385(14) 0.77747(13) 0.20152(10) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.46226(15) 1.16506(13) 0.41953(10) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.65912(19) 0.76992(16) 0.04053(12) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.6150(2) 0.71935(17) -0.05984(12) 0.0309(4) Uani 1 1 d . . . . .
C3 C 0.7058(2) 0.75271(19) -0.12369(14) 0.0383(5) Uani 1 1 d . . . . .
H3 H 0.7976 0.8090 -0.1003 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6616(3) 0.7041(2) -0.21933(15) 0.0460(6) Uani 1 1 d . . . . .
H4 H 0.7227 0.7268 -0.2622 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5275(3) 0.6213(2) -0.25374(15) 0.0488(6) Uani 1 1 d . . . . .
H5 H 0.4974 0.5883 -0.3202 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4388(2) 0.58694(19) -0.19330(14) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.3478 0.5301 -0.2183 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4795(2) 0.63431(17) -0.09419(13) 0.0332(4) Uani 1 1 d . . . . .
C8 C 0.38859(19) 0.59754(16) -0.02810(13) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.2535(2) 0.51035(17) -0.05659(14) 0.0376(5) Uani 1 1 d . . . . .
H9 H 0.2189 0.4742 -0.1223 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1716(2) 0.47672(18) 0.00738(15) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.0813 0.4180 -0.0139 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2205(2) 0.52843(17) 0.10416(15) 0.0368(5) Uani 1 1 d . . . . .
H11 H 0.1629 0.5055 0.1487 0.044 Uiso 1 1 calc R U . . .
C12 C 0.35103(18) 0.61204(16) 0.13506(14) 0.0312(4) Uani 1 1 d . . . . .
H12 H 0.3838 0.6461 0.2012 0.037 Uiso 1 1 calc R U . . .
C13 C 0.43745(18) 0.64827(15) 0.07058(13) 0.0268(4) Uani 1 1 d . . . . .
C14 C 0.57516(18) 0.73502(15) 0.10211(12) 0.0251(4) Uani 1 1 d . . . . .
C15 C 0.87017(18) 0.81316(15) 0.15586(12) 0.0265(4) Uani 1 1 d . . . . .
C16 C 1.01435(19) 0.80794(17) 0.16441(14) 0.0315(4) Uani 1 1 d . . . . .
H16 H 1.0725 0.8327 0.1206 0.038 Uiso 1 1 calc R U . . .
C17 C 1.07283(19) 0.76636(17) 0.23733(14) 0.0336(4) Uani 1 1 d . . . . .
H17 H 1.1719 0.7636 0.2443 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9878(2) 0.72902(16) 0.29983(13) 0.0328(4) Uani 1 1 d . . . . .
H18 H 1.0289 0.7008 0.3498 0.039 Uiso 1 1 calc R U . . .
C19 C 0.84269(19) 0.73215(15) 0.29069(12) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.7839 0.7045 0.3331 0.033 Uiso 1 1 calc R U . . .
C20 C 0.78468(18) 0.77611(15) 0.21905(12) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.81247(19) 0.97563(16) 0.09349(13) 0.0296(4) Uani 1 1 d . . . . .
C22 C 0.7177(2) 1.01621(19) 0.03667(14) 0.0407(5) Uani 1 1 d . . . . .
H22 H 0.6452 0.9604 -0.0121 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7290(2) 1.13753(19) 0.05112(16) 0.0478(6) Uani 1 1 d . . . . .
H23 H 0.6640 1.1642 0.0118 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8328(2) 1.22049(19) 0.12149(17) 0.0510(6) Uani 1 1 d . . . . .
H24 H 0.8399 1.3037 0.1310 0.061 Uiso 1 1 calc R U . . .
C25 C 0.9262(2) 1.1802(2) 0.17791(17) 0.0522(6) Uani 1 1 d . . . . .
H25 H 0.9980 1.2364 0.2269 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9168(2) 1.05863(18) 0.16411(15) 0.0417(5) Uani 1 1 d . . . . .
H26 H 0.9824 1.0324 0.2034 0.050 Uiso 1 1 calc R U . . .
C27 C 0.58960(17) 0.87437(15) 0.25610(12) 0.0220(4) Uani 1 1 d . . . . .
C28 C 0.64882(17) 0.92337(15) 0.35194(12) 0.0241(4) Uani 1 1 d . . . . .
H28 H 0.7204 0.8923 0.3813 0.029 Uiso 1 1 calc R U . . .
C29 C 0.60427(17) 1.01657(15) 0.40435(12) 0.0244(4) Uani 1 1 d . . . . .
H29 H 0.6444 1.0479 0.4699 0.029 Uiso 1 1 calc R U . . .
C30 C 0.50192(17) 1.06550(15) 0.36331(12) 0.0245(4) Uani 1 1 d . . . . .
C31 C 0.44224(19) 1.01725(16) 0.26837(13) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.3718 1.0495 0.2391 0.036 Uiso 1 1 calc R U . . .
C32 C 0.48470(19) 0.92214(16) 0.21567(13) 0.0294(4) Uani 1 1 d . . . . .
H32 H 0.4415 0.8889 0.1508 0.035 Uiso 1 1 calc R U . . .
C33 C 0.57881(17) 1.26267(15) 0.47340(13) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.69329(18) 1.30577(16) 0.43043(14) 0.0298(4) Uani 1 1 d . . . . .
H34 H 0.6928 1.2712 0.3654 0.036 Uiso 1 1 calc R U . . .
C35 C 0.80840(19) 1.39940(17) 0.48248(14) 0.0334(4) Uani 1 1 d . . . . .
H35 H 0.8872 1.4282 0.4529 0.040 Uiso 1 1 calc R U . . .
C36 C 0.81046(19) 1.45158(16) 0.57663(14) 0.0312(4) Uani 1 1 d . . . . .
H36 H 0.8894 1.5166 0.6115 0.037 Uiso 1 1 calc R U . . .
C37 C 0.69721(19) 1.40860(16) 0.61943(13) 0.0321(4) Uani 1 1 d . . . . .
H37 H 0.6980 1.4439 0.6843 0.039 Uiso 1 1 calc R U . . .
C38 C 0.58155(19) 1.31398(16) 0.56854(13) 0.0304(4) Uani 1 1 d . . . . .
H38 H 0.5041 1.2843 0.5989 0.036 Uiso 1 1 calc R U . . .
C39 C 0.31578(18) 1.16211(16) 0.42583(12) 0.0244(4) Uani 1 1 d . . . . .
C40 C 0.27226(18) 1.26741(16) 0.45666(12) 0.0267(4) Uani 1 1 d . . . . .
H40 H 0.3420 1.3427 0.4730 0.032 Uiso 1 1 calc R U . . .
C41 C 0.12810(19) 1.26255(16) 0.46346(13) 0.0296(4) Uani 1 1 d . . . . .
H41 H 0.1006 1.3347 0.4862 0.036 Uiso 1 1 calc R U . . .
C42 C 0.02369(19) 1.15515(18) 0.43791(14) 0.0335(4) Uani 1 1 d . . . . .
H42 H -0.0752 1.1526 0.4422 0.040 Uiso 1 1 calc R U . . .
C43 C 0.06609(19) 1.05094(17) 0.40588(13) 0.0313(4) Uani 1 1 d . . . . .
H43 H -0.0049 0.9762 0.3875 0.038 Uiso 1 1 calc R U . . .
C44 C 0.21023(18) 1.05368(16) 0.40020(12) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.2372 0.9810 0.3787 0.033 Uiso 1 1 calc R U . . .
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'
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
C21 N1 C1 117.48(14) . .
C21 N1 C15 116.92(14) . .
C1 N1 C15 109.93(14) . .
C27 N2 C14 118.45(14) . .
C27 N2 C20 118.41(13) . .
C14 N2 C20 110.80(13) . .
C39 N3 C33 122.09(14) . .
C39 N3 C30 121.33(14) . .
C33 N3 C30 116.43(13) . .
C14 C1 C2 121.05(17) . .
C14 C1 N1 117.69(15) . .
C2 C1 N1 120.98(16) . .
C3 C2 C7 120.16(17) . .
C3 C2 C1 120.82(18) . .
C7 C2 C1 119.01(17) . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.1(2) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.8(2) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 121.2(2) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C2 C7 C6 117.65(19) . .
C2 C7 C8 119.97(16) . .
C6 C7 C8 122.38(19) . .
C9 C8 C13 117.37(18) . .
C9 C8 C7 123.45(17) . .
C13 C8 C7 119.16(17) . .
C10 C9 C8 121.97(18) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 119.96(18) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.13(19) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 121.02(18) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.53(17) . .
C12 C13 C14 121.56(16) . .
C8 C13 C14 118.91(17) . .
C1 C14 C13 121.88(16) . .
C1 C14 N2 118.09(15) . .
C13 C14 N2 119.70(15) . .
C20 C15 C16 120.48(17) . .
C20 C15 N1 117.17(15) . .
C16 C15 N1 122.27(16) . .
C17 C16 C15 119.36(18) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 120.19(17) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.72(17) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 119.24(17) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C15 C20 C19 119.99(16) . .
C15 C20 N2 116.84(15) . .
C19 C20 N2 123.00(16) . .
C26 C21 C22 118.81(18) . .
C26 C21 N1 120.85(17) . .
C22 C21 N1 120.34(17) . .
C23 C22 C21 120.1(2) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 121.2(2) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 118.6(2) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C24 C25 C26 121.0(2) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C21 C26 C25 120.28(19) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C32 C27 C28 118.08(16) . .
C32 C27 N2 121.00(15) . .
C28 C27 N2 120.92(15) . .
C29 C28 C27 120.44(16) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 121.27(16) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C31 C30 C29 118.69(16) . .
C31 C30 N3 121.79(16) . .
C29 C30 N3 119.52(15) . .
C30 C31 C32 120.32(17) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 121.17(16) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
C34 C33 C38 119.34(16) . .
C34 C33 N3 119.22(16) . .
C38 C33 N3 121.43(16) . .
C33 C34 C35 119.76(18) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 121.01(17) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C37 C36 C35 119.27(17) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C38 120.48(18) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C33 C38 C37 120.11(17) . .
C33 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C44 C39 C40 118.32(16) . .
C44 C39 N3 120.48(16) . .
C40 C39 N3 121.19(15) . .
C41 C40 C39 120.33(16) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C42 C41 C40 121.26(17) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 118.51(17) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
C42 C43 C44 121.12(17) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C43 C44 C39 120.44(17) . .
C43 C44 H44 119.8 . .
C39 C44 H44 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C21 1.427(2) .
N1 C1 1.440(2) .
N1 C15 1.441(2) .
N2 C27 1.422(2) .
N2 C14 1.434(2) .
N2 C20 1.440(2) .
N3 C39 1.408(2) .
N3 C33 1.423(2) .
N3 C30 1.433(2) .
C1 C14 1.350(2) .
C1 C2 1.435(2) .
C2 C3 1.411(3) .
C2 C7 1.412(3) .
C3 C4 1.370(3) .
C3 H3 0.9500 .
C4 C5 1.391(3) .
C4 H4 0.9500 .
C5 C6 1.363(3) .
C5 H5 0.9500 .
C6 C7 1.411(3) .
C6 H6 0.9500 .
C7 C8 1.451(3) .
C8 C9 1.416(3) .
C8 C13 1.417(2) .
C9 C10 1.361(3) .
C9 H9 0.9500 .
C10 C11 1.394(3) .
C10 H10 0.9500 .
C11 C12 1.367(2) .
C11 H11 0.9500 .
C12 C13 1.404(3) .
C12 H12 0.9500 .
C13 C14 1.433(2) .
C15 C20 1.386(2) .
C15 C16 1.386(2) .
C16 C17 1.384(3) .
C16 H16 0.9500 .
C17 C18 1.376(3) .
C17 H17 0.9500 .
C18 C19 1.388(2) .
C18 H18 0.9500 .
C19 C20 1.385(2) .
C19 H19 0.9500 .
C21 C26 1.382(3) .
C21 C22 1.393(3) .
C22 C23 1.382(3) .
C22 H22 0.9500 .
C23 C24 1.377(3) .
C23 H23 0.9500 .
C24 C25 1.379(3) .
C24 H24 0.9500 .
C25 C26 1.389(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.392(2) .
C27 C28 1.394(2) .
C28 C29 1.377(2) .
C28 H28 0.9500 .
C29 C30 1.387(2) .
C29 H29 0.9500 .
C30 C31 1.382(2) .
C31 C32 1.385(2) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.384(2) .
C33 C38 1.388(2) .
C34 C35 1.383(2) .
C34 H34 0.9500 .
C35 C36 1.379(3) .
C35 H35 0.9500 .
C36 C37 1.373(2) .
C36 H36 0.9500 .
C37 C38 1.388(2) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.391(2) .
C39 C40 1.398(2) .
C40 C41 1.384(2) .
C40 H40 0.9500 .
C41 C42 1.377(3) .
C41 H41 0.9500 .
C42 C43 1.384(3) .
C42 H42 0.9500 .
C43 C44 1.385(2) .
C43 H43 0.9500 .
C44 H44 0.9500 .
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
C21 N1 C1 C14 -93.83(19) . . . .
C15 N1 C1 C14 43.2(2) . . . .
C21 N1 C1 C2 92.2(2) . . . .
C15 N1 C1 C2 -130.77(17) . . . .
C14 C1 C2 C3 -177.52(16) . . . .
N1 C1 C2 C3 -3.8(3) . . . .
C14 C1 C2 C7 1.8(3) . . . .
N1 C1 C2 C7 175.56(15) . . . .
C7 C2 C3 C4 1.0(3) . . . .
C1 C2 C3 C4 -179.64(18) . . . .
C2 C3 C4 C5 -0.2(3) . . . .
C3 C4 C5 C6 -0.4(3) . . . .
C4 C5 C6 C7 0.3(3) . . . .
C3 C2 C7 C6 -1.1(3) . . . .
C1 C2 C7 C6 179.51(17) . . . .
C3 C2 C7 C8 178.10(16) . . . .
C1 C2 C7 C8 -1.2(2) . . . .
C5 C6 C7 C2 0.5(3) . . . .
C5 C6 C7 C8 -178.71(18) . . . .
C2 C7 C8 C9 -178.11(17) . . . .
C6 C7 C8 C9 1.1(3) . . . .
C2 C7 C8 C13 0.2(2) . . . .
C6 C7 C8 C13 179.41(17) . . . .
C13 C8 C9 C10 0.8(3) . . . .
C7 C8 C9 C10 179.12(17) . . . .
C8 C9 C10 C11 -0.1(3) . . . .
C9 C10 C11 C12 -0.6(3) . . . .
C10 C11 C12 C13 0.6(3) . . . .
C11 C12 C13 C8 0.1(3) . . . .
C11 C12 C13 C14 -179.42(17) . . . .
C9 C8 C13 C12 -0.8(2) . . . .
C7 C8 C13 C12 -179.17(16) . . . .
C9 C8 C13 C14 178.74(15) . . . .
C7 C8 C13 C14 0.3(2) . . . .
C2 C1 C14 C13 -1.3(3) . . . .
N1 C1 C14 C13 -175.26(15) . . . .
C2 C1 C14 N2 172.14(15) . . . .
N1 C1 C14 N2 -1.8(2) . . . .
C12 C13 C14 C1 179.72(16) . . . .
C8 C13 C14 C1 0.2(2) . . . .
C12 C13 C14 N2 6.4(2) . . . .
C8 C13 C14 N2 -173.12(15) . . . .
C27 N2 C14 C1 101.11(18) . . . .
C20 N2 C14 C1 -40.6(2) . . . .
C27 N2 C14 C13 -85.28(19) . . . .
C20 N2 C14 C13 133.03(16) . . . .
C21 N1 C15 C20 95.15(19) . . . .
C1 N1 C15 C20 -42.1(2) . . . .
C21 N1 C15 C16 -88.2(2) . . . .
C1 N1 C15 C16 134.56(17) . . . .
C20 C15 C16 C17 -0.6(3) . . . .
N1 C15 C16 C17 -177.18(16) . . . .
C15 C16 C17 C18 0.9(3) . . . .
C16 C17 C18 C19 0.2(3) . . . .
C17 C18 C19 C20 -1.5(3) . . . .
C16 C15 C20 C19 -0.8(3) . . . .
N1 C15 C20 C19 175.97(15) . . . .
C16 C15 C20 N2 -176.22(16) . . . .
N1 C15 C20 N2 0.5(2) . . . .
C18 C19 C20 C15 1.8(3) . . . .
C18 C19 C20 N2 176.99(16) . . . .
C27 N2 C20 C15 -100.89(18) . . . .
C14 N2 C20 C15 40.8(2) . . . .
C27 N2 C20 C19 83.8(2) . . . .
C14 N2 C20 C19 -134.49(17) . . . .
C1 N1 C21 C26 151.29(18) . . . .
C15 N1 C21 C26 17.3(2) . . . .
C1 N1 C21 C22 -28.1(2) . . . .
C15 N1 C21 C22 -162.11(17) . . . .
C26 C21 C22 C23 0.2(3) . . . .
N1 C21 C22 C23 179.55(18) . . . .
C21 C22 C23 C24 -0.2(3) . . . .
C22 C23 C24 C25 0.0(4) . . . .
C23 C24 C25 C26 0.3(4) . . . .
C22 C21 C26 C25 0.1(3) . . . .
N1 C21 C26 C25 -179.26(19) . . . .
C24 C25 C26 C21 -0.4(3) . . . .
C14 N2 C27 C32 4.1(2) . . . .
C20 N2 C27 C32 142.90(16) . . . .
C14 N2 C27 C28 -176.64(15) . . . .
C20 N2 C27 C28 -37.9(2) . . . .
C32 C27 C28 C29 -0.2(2) . . . .
N2 C27 C28 C29 -179.45(15) . . . .
C27 C28 C29 C30 -1.2(3) . . . .
C28 C29 C30 C31 1.3(3) . . . .
C28 C29 C30 N3 -177.86(15) . . . .
C39 N3 C30 C31 54.4(2) . . . .
C33 N3 C30 C31 -129.86(18) . . . .
C39 N3 C30 C29 -126.41(17) . . . .
C33 N3 C30 C29 49.3(2) . . . .
C29 C30 C31 C32 -0.2(3) . . . .
N3 C30 C31 C32 178.98(16) . . . .
C30 C31 C32 C27 -1.1(3) . . . .
C28 C27 C32 C31 1.3(3) . . . .
N2 C27 C32 C31 -179.41(16) . . . .
C39 N3 C33 C34 -137.93(17) . . . .
C30 N3 C33 C34 46.4(2) . . . .
C39 N3 C33 C38 43.4(2) . . . .
C30 N3 C33 C38 -132.32(18) . . . .
C38 C33 C34 C35 -0.2(3) . . . .
N3 C33 C34 C35 -178.97(16) . . . .
C33 C34 C35 C36 -0.6(3) . . . .
C34 C35 C36 C37 0.9(3) . . . .
C35 C36 C37 C38 -0.2(3) . . . .
C34 C33 C38 C37 0.9(3) . . . .
N3 C33 C38 C37 179.57(16) . . . .
C36 C37 C38 C33 -0.6(3) . . . .
C33 N3 C39 C44 -157.70(16) . . . .
C30 N3 C39 C44 17.8(3) . . . .
C33 N3 C39 C40 23.1(3) . . . .
C30 N3 C39 C40 -161.40(16) . . . .
C44 C39 C40 C41 1.6(3) . . . .
N3 C39 C40 C41 -179.22(16) . . . .
C39 C40 C41 C42 -1.7(3) . . . .
C40 C41 C42 C43 0.6(3) . . . .
C41 C42 C43 C44 0.6(3) . . . .
C42 C43 C44 C39 -0.7(3) . . . .
C40 C39 C44 C43 -0.4(3) . . . .
N3 C39 C44 C43 -179.61(16) . . . .
