#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:33:50 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707182.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_7707182
loop_
_publ_author_name
'Thomas, Fabian'
'Oster, Matthias'
'Schön, Florian'
'Göbgen, Kai C'
'Amarouch, Benedikt'
'Steden, Dominik'
'Hoffmann, Alexander'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 A new generation of terminal copper nitrenes and their application in
 aromatic C-H amination reactions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6444
_journal_page_last               6462
_journal_paper_doi               10.1039/d1dt00832c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C35 H28 N6'
_chemical_formula_sum            'C35 H28 N6'
_chemical_formula_weight         532.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.371(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.707(4)
_cell_length_b                   21.831(7)
_cell_length_c                   11.757(4)
_cell_measurement_reflns_used    1257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      2.28
_cell_volume                     2758.3(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25280
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0506
_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)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2415
_reflns_number_total             4760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00832c2.cif
_cod_data_source_block           L3
_cod_depositor_comments
'Adding full bibliography for 7707179--7707183.cif.'
_cod_original_cell_volume        2758.3(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707182
_shelx_shelxl_version_number     2018/3
_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   0.975
_shelx_estimated_absorpt_t_max   0.979
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'
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 0.48013(19) 0.34649(9) 0.7674(2) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.5343(2) 0.39707(11) 0.7250(2) 0.0242(6) Uani 1 1 d . . . . .
H1 H 0.618634 0.382580 0.734580 0.029 Uiso 1 1 calc R U . . .
N2 N 0.38804(19) 0.35744(9) 0.8088(2) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.4972(2) 0.28475(11) 0.7541(2) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.4129(2) 0.25576(12) 0.7897(2) 0.0266(7) Uani 1 1 d . . . . .
H3 H 0.400581 0.212831 0.791588 0.032 Uiso 1 1 calc R U . . .
N3 N 0.4658(2) 0.40732(9) 0.59205(19) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.3485(2) 0.30190(12) 0.8228(2) 0.0259(7) Uani 1 1 d . . . . .
N4 N 0.3394(2) 0.41223(9) 0.5444(2) 0.0261(5) Uani 1 1 d . . . . .
N5 N 0.6730(2) 0.46300(10) 0.8867(2) 0.0340(6) Uani 1 1 d . . . . .
C5 C 0.5912(2) 0.25977(11) 0.7129(2) 0.0248(6) Uani 1 1 d . . . . .
C6 C 0.7152(2) 0.27927(11) 0.7602(3) 0.0279(7) Uani 1 1 d . . . . .
H6 H 0.741398 0.310533 0.821428 0.033 Uiso 1 1 calc R U . . .
N6 N 0.4770(2) 0.49664(10) 0.8110(2) 0.0295(6) Uani 1 1 d . . . . .
C7 C 0.8001(2) 0.25391(12) 0.7195(3) 0.0303(7) Uani 1 1 d . . . . .
H7 H 0.883453 0.268351 0.751530 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6426(3) 0.18622(12) 0.5869(3) 0.0320(7) Uani 1 1 d . . . . .
H9 H 0.617986 0.153685 0.528444 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7642(3) 0.20729(12) 0.6319(3) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.822325 0.190054 0.603087 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5567(3) 0.21202(11) 0.6261(2) 0.0286(7) Uani 1 1 d . . . . .
H10 H 0.473518 0.197278 0.593906 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2534(2) 0.29530(12) 0.8747(2) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.2463(3) 0.24181(13) 0.9366(3) 0.0330(7) Uani 1 1 d . . . . .
H12 H 0.299371 0.208290 0.940116 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1635(3) 0.23709(15) 0.9926(3) 0.0414(8) Uani 1 1 d . . . . .
H13 H 0.159844 0.200338 1.034314 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0858(3) 0.28498(15) 0.9888(3) 0.0419(8) Uani 1 1 d . . . . .
H14 H 0.029888 0.281655 1.028971 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0897(3) 0.33801(14) 0.9262(3) 0.0408(8) Uani 1 1 d . . . . .
H15 H 0.034915 0.370893 0.921748 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1732(2) 0.34335(12) 0.8698(3) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.175719 0.380067 0.827530 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5134(2) 0.40706(11) 0.5024(2) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.4126(2) 0.41298(11) 0.3920(2) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.413755 0.414269 0.311719 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3064(2) 0.41679(11) 0.4210(3) 0.0262(7) Uani 1 1 d . . . . .
C20 C 0.6465(2) 0.39859(12) 0.5290(2) 0.0264(6) Uani 1 1 d . . . . .
C21 C 0.7405(2) 0.42945(12) 0.6248(3) 0.0288(7) Uani 1 1 d . . . . .
H21 H 0.719306 0.457503 0.675041 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8634(3) 0.41961(12) 0.6470(3) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.926390 0.440836 0.712624 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8964(3) 0.37919(13) 0.5748(3) 0.0341(7) Uani 1 1 d . . . . .
H23 H 0.981540 0.371966 0.591532 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8038(3) 0.34925(13) 0.4777(3) 0.0344(7) Uani 1 1 d . . . . .
H24 H 0.825560 0.322189 0.426265 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6806(3) 0.35856(12) 0.4556(3) 0.0299(7) Uani 1 1 d . . . . .
H25 H 0.617997 0.337432 0.389494 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1747(3) 0.42312(11) 0.3401(3) 0.0277(7) Uani 1 1 d . . . . .
C27 C 0.0848(3) 0.42630(13) 0.3883(3) 0.0400(8) Uani 1 1 d . . . . .
H27 H 0.109557 0.423336 0.475429 0.048 Uiso 1 1 calc R U . . .
C28 C -0.0403(3) 0.43367(14) 0.3137(3) 0.0468(9) Uani 1 1 d . . . . .
H28 H -0.100095 0.435557 0.349478 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0777(3) 0.43829(13) 0.1858(3) 0.0412(8) Uani 1 1 d . . . . .
H29 H -0.163163 0.442915 0.133275 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0112(3) 0.43605(13) 0.1367(3) 0.0417(8) Uani 1 1 d . . . . .
H30 H -0.013547 0.439704 0.049685 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1363(3) 0.42854(12) 0.2120(3) 0.0330(7) Uani 1 1 d . . . . .
H31 H 0.196054 0.427090 0.176113 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5572(3) 0.45278(12) 0.8071(2) 0.0265(7) Uani 1 1 d . . . . .
C33 C 0.6657(3) 0.51636(13) 0.9449(3) 0.0407(8) Uani 1 1 d . . . . .
H33 H 0.734487 0.535873 1.007615 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5471(3) 0.53757(13) 0.9008(3) 0.0397(8) Uani 1 1 d . . . . .
H34 H 0.518129 0.573437 0.926723 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3426(3) 0.50285(13) 0.7412(3) 0.0393(8) Uani 1 1 d . . . . .
H35A H 0.309833 0.533689 0.780938 0.059 Uiso 1 1 calc R U . . .
H35B H 0.302090 0.463411 0.739819 0.059 Uiso 1 1 calc R U . . .
H35C H 0.325905 0.515620 0.656191 0.059 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
_geom_angle_publ_flag
N2 N1 C2 112.4(2) . . ?
N2 N1 C1 120.0(2) . . ?
C2 N1 C1 126.9(2) . . ?
N1 C1 N3 110.7(2) . . ?
N1 C1 C32 112.6(2) . . ?
N3 C1 C32 116.3(2) . . ?
N1 C1 H1 105.4 . . ?
N3 C1 H1 105.4 . . ?
C32 C1 H1 105.4 . . ?
C4 N2 N1 104.3(2) . . ?
C3 C2 N1 105.2(2) . . ?
C3 C2 C5 130.7(2) . . ?
N1 C2 C5 124.0(2) . . ?
C2 C3 C4 106.6(2) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N4 N3 C17 112.9(2) . . ?
N4 N3 C1 119.8(2) . . ?
C17 N3 C1 127.0(2) . . ?
N2 C4 C3 111.6(2) . . ?
N2 C4 C11 119.8(2) . . ?
C3 C4 C11 128.5(2) . . ?
C19 N4 N3 104.4(2) . . ?
C32 N5 C33 104.3(2) . . ?
C6 C5 C10 118.0(2) . . ?
C6 C5 C2 123.4(2) . . ?
C10 C5 C2 118.5(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C32 N6 C34 105.9(2) . . ?
C32 N6 C35 130.7(2) . . ?
C34 N6 C35 123.4(2) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C10 C5 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C4 121.1(2) . . ?
C12 C11 C4 120.6(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 N3 105.5(2) . . ?
C18 C17 C20 130.8(2) . . ?
N3 C17 C20 123.6(2) . . ?
C17 C18 C19 106.6(2) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C18 110.5(2) . . ?
N4 C19 C26 119.0(2) . . ?
C18 C19 C26 130.5(3) . . ?
C25 C20 C21 118.3(2) . . ?
C25 C20 C17 119.0(2) . . ?
C21 C20 C17 122.7(2) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C31 117.8(3) . . ?
C27 C26 C19 121.1(3) . . ?
C31 C26 C19 121.0(3) . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
N5 C32 N6 112.7(2) . . ?
N5 C32 C1 117.4(2) . . ?
N6 C32 C1 129.9(2) . . ?
C34 C33 N5 110.9(3) . . ?
C34 C33 H33 124.6 . . ?
N5 C33 H33 124.6 . . ?
C33 C34 N6 106.2(3) . . ?
C33 C34 H34 126.9 . . ?
N6 C34 H34 126.9 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N2 1.368(3) . ?
N1 C2 1.381(3) . ?
N1 C1 1.456(3) . ?
C1 N3 1.464(3) . ?
C1 C32 1.509(4) . ?
C1 H1 1.0000 . ?
N2 C4 1.331(3) . ?
C2 C3 1.370(3) . ?
C2 C5 1.472(4) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
N3 N4 1.363(3) . ?
N3 C17 1.374(3) . ?
C4 C11 1.473(4) . ?
N4 C19 1.348(3) . ?
N5 C32 1.325(3) . ?
N5 C33 1.371(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
N6 C32 1.355(3) . ?
N6 C34 1.378(3) . ?
N6 C35 1.463(3) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.381(4) . ?
C9 C8 1.386(4) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(3) . ?
C11 C12 1.396(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.370(3) . ?
C17 C20 1.475(4) . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C26 1.462(4) . ?
C20 C25 1.393(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 C31 1.396(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.357(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C35 H35B N2 0.98 2.52 3.264(4) 132.2 . yes
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 N1 C1 N3 -90.1(3) . . . . ?
C2 N1 C1 N3 79.2(3) . . . . ?
N2 N1 C1 C32 41.9(3) . . . . ?
C2 N1 C1 C32 -148.8(2) . . . . ?
C2 N1 N2 C4 0.7(3) . . . . ?
C1 N1 N2 C4 171.5(2) . . . . ?
N2 N1 C2 C3 -0.5(3) . . . . ?
C1 N1 C2 C3 -170.5(2) . . . . ?
N2 N1 C2 C5 -179.0(2) . . . . ?
C1 N1 C2 C5 11.0(4) . . . . ?
N1 C2 C3 C4 0.1(3) . . . . ?
C5 C2 C3 C4 178.4(3) . . . . ?
N1 C1 N3 N4 49.8(3) . . . . ?
C32 C1 N3 N4 -80.2(3) . . . . ?
N1 C1 N3 C17 -123.4(3) . . . . ?
C32 C1 N3 C17 106.6(3) . . . . ?
N1 N2 C4 C3 -0.7(3) . . . . ?
N1 N2 C4 C11 176.0(2) . . . . ?
C2 C3 C4 N2 0.4(3) . . . . ?
C2 C3 C4 C11 -176.0(3) . . . . ?
C17 N3 N4 C19 -1.6(3) . . . . ?
C1 N3 N4 C19 -175.7(2) . . . . ?
C3 C2 C5 C6 -131.5(3) . . . . ?
N1 C2 C5 C6 46.5(4) . . . . ?
C3 C2 C5 C10 45.4(4) . . . . ?
N1 C2 C5 C10 -136.5(3) . . . . ?
C10 C5 C6 C7 2.3(4) . . . . ?
C2 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C10 C9 C8 C7 1.5(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C6 C5 C10 C9 -1.4(4) . . . . ?
C2 C5 C10 C9 -178.5(2) . . . . ?
N2 C4 C11 C16 22.5(4) . . . . ?
C3 C4 C11 C16 -161.4(3) . . . . ?
N2 C4 C11 C12 -153.6(3) . . . . ?
C3 C4 C11 C12 22.5(4) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
C4 C11 C12 C13 175.4(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C12 C11 C16 C15 0.6(4) . . . . ?
C4 C11 C16 C15 -175.7(3) . . . . ?
N4 N3 C17 C18 0.9(3) . . . . ?
C1 N3 C17 C18 174.5(2) . . . . ?
N4 N3 C17 C20 -176.3(2) . . . . ?
C1 N3 C17 C20 -2.7(4) . . . . ?
N3 C17 C18 C19 0.2(3) . . . . ?
C20 C17 C18 C19 177.1(2) . . . . ?
N3 N4 C19 C18 1.6(3) . . . . ?
N3 N4 C19 C26 -179.7(2) . . . . ?
C17 C18 C19 N4 -1.2(3) . . . . ?
C17 C18 C19 C26 -179.6(3) . . . . ?
C18 C17 C20 C25 -41.7(4) . . . . ?
N3 C17 C20 C25 134.7(3) . . . . ?
C18 C17 C20 C21 137.9(3) . . . . ?
N3 C17 C20 C21 -45.7(4) . . . . ?
C25 C20 C21 C22 -1.1(4) . . . . ?
C17 C20 C21 C22 179.3(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C23 C24 C25 C20 0.8(4) . . . . ?
C21 C20 C25 C24 0.6(4) . . . . ?
C17 C20 C25 C24 -179.8(3) . . . . ?
N4 C19 C26 C27 1.9(4) . . . . ?
C18 C19 C26 C27 -179.7(3) . . . . ?
N4 C19 C26 C31 179.4(2) . . . . ?
C18 C19 C26 C31 -2.2(4) . . . . ?
C31 C26 C27 C28 1.0(4) . . . . ?
C19 C26 C27 C28 178.5(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 0.8(4) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C27 C26 C31 C30 -0.8(4) . . . . ?
C19 C26 C31 C30 -178.4(2) . . . . ?
C33 N5 C32 N6 0.3(3) . . . . ?
C33 N5 C32 C1 178.5(2) . . . . ?
C34 N6 C32 N5 -0.6(3) . . . . ?
C35 N6 C32 N5 -179.2(2) . . . . ?
C34 N6 C32 C1 -178.6(3) . . . . ?
C35 N6 C32 C1 2.8(5) . . . . ?
N1 C1 C32 N5 102.1(3) . . . . ?
N3 C1 C32 N5 -128.7(3) . . . . ?
N1 C1 C32 N6 -80.0(3) . . . . ?
N3 C1 C32 N6 49.2(4) . . . . ?
C32 N5 C33 C34 0.2(3) . . . . ?
N5 C33 C34 N6 -0.5(3) . . . . ?
C32 N6 C34 C33 0.7(3) . . . . ?
C35 N6 C34 C33 179.4(2) . . . . ?
