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#$Date: 2022-03-29 11:53:47 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104930.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_8104930
loop_
_publ_author_name
'Liu, Shuang-Shuang'
'Wu, Wei-Na'
'Wang, Yuan'
_publ_section_title
;
 Crystal structure of
 (E)-3′,6′-bis(ethylamino)-2-((quinoxalin-2-ylmethylene)amino)spiro[isoindoline-1,9′-xanthen]-3-one,
 C35H32N6O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               233
_journal_paper_doi               10.1515/ncrs-2020-0478
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C35 H32 N6 O2'
_chemical_formula_weight         568.66
_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                102.881(5)
_cell_angle_beta                 104.935(5)
_cell_angle_gamma                114.542(3)
_cell_formula_units_Z            2
_cell_length_a                   10.902(2)
_cell_length_b                   12.434(2)
_cell_length_c                   13.481(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.34
_cell_volume                     1488.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7651
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0114(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0511
_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)+(0.0608P)²+0.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3198
_reflns_number_total             5201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0478_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1488.6(6)
_cod_database_code               8104930
_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   0.984
_shelx_estimated_absorpt_t_max   0.992
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
O1 O 0.61104(17) 1.04092(15) 0.37836(14) 0.0552(5) Uani 1 1 d . . . . .
O2 O -0.04095(15) 0.58048(14) 0.09894(13) 0.0473(4) Uani 1 1 d . . . . .
N1 N 0.0233(2) 1.0580(2) 0.38800(18) 0.0578(6) Uani 1 1 d . . . . .
N2 N 0.3248(2) 1.18152(17) 0.52454(16) 0.0463(5) Uani 1 1 d . . . . .
N3 N 0.2911(2) 0.92721(17) 0.32126(15) 0.0413(5) Uani 1 1 d . . . . .
N4 N 0.36875(19) 0.87883(16) 0.28322(15) 0.0404(5) Uani 1 1 d . . . . .
N5 N 0.0054(2) 0.3414(2) 0.32119(19) 0.0640(6) Uani 1 1 d . . . . .
H5A H 0.0620 0.3211 0.3601 0.077 Uiso 1 1 calc R U . . .
N6 N -0.1451(2) 0.7916(2) -0.13440(18) 0.0589(6) Uani 1 1 d . . . . .
H6A H -0.1143 0.8502 -0.1606 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2344(3) 1.2219(2) 0.5523(2) 0.0456(6) Uani 1 1 d . . . . .
C2 C 0.2932(3) 1.3266(2) 0.6509(2) 0.0632(8) Uani 1 1 d . . . . .
H2 H 0.3931 1.3710 0.6948 0.076 Uiso 1 1 calc R U . . .
C3 C 0.2018(4) 1.3627(3) 0.6819(3) 0.0744(9) Uani 1 1 d . . . . .
H3 H 0.2404 1.4319 0.7473 0.089 Uiso 1 1 calc R U . . .
C4 C 0.0517(4) 1.2976(3) 0.6170(3) 0.0718(9) Uani 1 1 d . . . . .
H4 H -0.0087 1.3228 0.6404 0.086 Uiso 1 1 calc R U . . .
C5 C -0.0071(3) 1.1980(3) 0.5202(2) 0.0594(7) Uani 1 1 d . . . . .
H5 H -0.1070 1.1561 0.4767 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0835(3) 1.1585(2) 0.4860(2) 0.0470(6) Uani 1 1 d . . . . .
C7 C 0.1113(3) 1.0210(2) 0.3642(2) 0.0531(7) Uani 1 1 d . . . . .
H7 H 0.0732 0.9520 0.2987 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2622(2) 1.0803(2) 0.43284(19) 0.0407(6) Uani 1 1 d . . . . .
C9 C 0.3558(3) 1.0334(2) 0.40332(19) 0.0441(6) Uani 1 1 d . . . . .
H9 H 0.4571 1.0784 0.4422 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5176(3) 0.9374(2) 0.3064(2) 0.0427(6) Uani 1 1 d . . . . .
C11 C 0.5340(2) 0.8499(2) 0.22454(18) 0.0401(6) Uani 1 1 d . . . . .
C12 C 0.6620(3) 0.8628(2) 0.2135(2) 0.0487(6) Uani 1 1 d . . . . .
H12 H 0.7533 0.9321 0.2625 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6486(3) 0.7692(2) 0.1273(2) 0.0529(7) Uani 1 1 d . . . . .
H13 H 0.7324 0.7747 0.1179 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5120(3) 0.6669(2) 0.0543(2) 0.0516(7) Uani 1 1 d . . . . .
H14 H 0.5055 0.6058 -0.0043 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3847(3) 0.6536(2) 0.0666(2) 0.0469(6) Uani 1 1 d . . . . .
H15 H 0.2933 0.5841 0.0179 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3981(2) 0.7468(2) 0.15363(19) 0.0394(6) Uani 1 1 d . . . . .
C17 C 0.2771(2) 0.7532(2) 0.18607(18) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.2031(2) 0.6464(2) 0.22364(18) 0.0368(5) Uani 1 1 d . . . . .
C19 C 0.2840(3) 0.6225(2) 0.30556(19) 0.0457(6) Uani 1 1 d . . . . .
H19 H 0.3855 0.6753 0.3379 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2225(3) 0.5253(2) 0.3412(2) 0.0464(6) Uani 1 1 d . . . . .
C21 C 0.0690(3) 0.4433(2) 0.2904(2) 0.0451(6) Uani 1 1 d . . . . .
C22 C -0.0137(3) 0.4656(2) 0.20948(19) 0.0426(6) Uani 1 1 d . . . . .
H22 H -0.1152 0.4129 0.1761 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0542(2) 0.5662(2) 0.17795(18) 0.0367(5) Uani 1 1 d . . . . .
C24 C 0.0172(2) 0.6780(2) 0.06275(18) 0.0377(5) Uani 1 1 d . . . . .
C25 C -0.0867(3) 0.6870(2) -0.01415(19) 0.0430(6) Uani 1 1 d . . . . .
H25 H -0.1860 0.6301 -0.0363 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0430(3) 0.7806(2) -0.05820(19) 0.0449(6) Uani 1 1 d . . . . .
C27 C 0.1076(3) 0.8656(2) -0.0234(2) 0.0470(6) Uani 1 1 d . . . . .
C28 C 0.2059(3) 0.8520(2) 0.0520(2) 0.0456(6) Uani 1 1 d . . . . .
H28 H 0.3054 0.9075 0.0735 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1652(2) 0.7592(2) 0.09859(18) 0.0378(5) Uani 1 1 d . . . . .
C30 C 0.3160(3) 0.5055(3) 0.4302(2) 0.0717(8) Uani 1 1 d . . . . .
H30A H 0.4171 0.5691 0.4546 0.108 Uiso 1 1 calc R U . . .
H30B H 0.3042 0.4223 0.4015 0.108 Uiso 1 1 calc R U . . .
H30C H 0.2866 0.5124 0.4916 0.108 Uiso 1 1 calc R U . . .
C31 C -0.1498(3) 0.2675(3) 0.2920(3) 0.0738(9) Uani 1 1 d . . . . .
H31A H -0.1725 0.1869 0.3007 0.089 Uiso 1 1 calc R U . . .
H31B H -0.2018 0.2490 0.2147 0.089 Uiso 1 1 calc R U . . .
C32 C -0.2020(4) 0.3341(3) 0.3607(3) 0.1016(13) Uani 1 1 d . . . . .
H32A H -0.1448 0.3594 0.4376 0.152 Uiso 1 1 calc R U . . .
H32B H -0.3034 0.2778 0.3440 0.152 Uiso 1 1 calc R U . . .
H32C H -0.1916 0.4083 0.3449 0.152 Uiso 1 1 calc R U . . .
C33 C -0.3008(3) 0.7090(3) -0.1716(2) 0.0653(8) Uani 1 1 d . . . . .
H33A H -0.3278 0.7123 -0.1083 0.078 Uiso 1 1 calc R U . . .
H33B H -0.3268 0.6218 -0.2097 0.078 Uiso 1 1 calc R U . . .
C34 C -0.3839(4) 0.7492(4) -0.2489(3) 0.1005(12) Uani 1 1 d . . . . .
H34A H -0.3596 0.8349 -0.2106 0.151 Uiso 1 1 calc R U . . .
H34B H -0.4875 0.6929 -0.2734 0.151 Uiso 1 1 calc R U . . .
H34C H -0.3575 0.7455 -0.3117 0.151 Uiso 1 1 calc R U . . .
C35 C 0.1575(3) 0.9693(3) -0.0690(2) 0.0675(8) Uani 1 1 d . . . . .
H35A H 0.2629 1.0167 -0.0394 0.101 Uiso 1 1 calc R U . . .
H35B H 0.1213 1.0255 -0.0485 0.101 Uiso 1 1 calc R U . . .
H35C H 0.1203 0.9315 -0.1483 0.101 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'
O O 0.0106 0.0060 '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
C24 O2 C23 118.35(17) . .
C7 N1 C6 116.3(2) . .
C8 N2 C1 116.2(2) . .
C9 N3 N4 121.19(19) . .
N3 N4 C10 129.41(18) . .
N3 N4 C17 114.95(17) . .
C10 N4 C17 114.47(17) . .
C21 N5 C31 123.7(2) . .
C21 N5 H5A 118.1 . .
C31 N5 H5A 118.1 . .
C26 N6 C33 122.6(2) . .
C26 N6 H6A 118.7 . .
C33 N6 H6A 118.7 . .
N2 C1 C2 119.2(2) . .
N2 C1 C6 121.6(2) . .
C2 C1 C6 119.2(2) . .
C3 C2 C1 119.3(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 121.1(3) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.6(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
N1 C6 C5 119.3(2) . .
N1 C6 C1 120.7(2) . .
C5 C6 C1 120.0(2) . .
N1 C7 C8 123.4(2) . .
N1 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
N2 C8 C7 121.5(2) . .
N2 C8 C9 117.2(2) . .
C7 C8 C9 121.3(2) . .
N3 C9 C8 116.6(2) . .
N3 C9 H9 121.7 . .
C8 C9 H9 121.7 . .
O1 C10 N4 125.7(2) . .
O1 C10 C11 129.0(2) . .
N4 C10 C11 105.21(19) . .
C16 C11 C12 121.9(2) . .
C16 C11 C10 109.8(2) . .
C12 C11 C10 128.3(2) . .
C13 C12 C11 117.5(2) . .
C13 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
C12 C13 C14 120.8(2) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C15 121.5(2) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 117.7(2) . .
C16 C15 H15 121.1 . .
C14 C15 H15 121.1 . .
C11 C16 C15 120.6(2) . .
C11 C16 C17 111.42(19) . .
C15 C16 C17 128.0(2) . .
C29 C17 N4 110.18(17) . .
C29 C17 C18 110.70(18) . .
N4 C17 C18 110.25(17) . .
C29 C17 C16 114.07(18) . .
N4 C17 C16 99.01(17) . .
C18 C17 C16 112.07(17) . .
C23 C18 C19 116.2(2) . .
C23 C18 C17 122.3(2) . .
C19 C18 C17 121.5(2) . .
C20 C19 C18 123.8(2) . .
C20 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
C19 C20 C21 118.1(2) . .
C19 C20 C30 121.1(2) . .
C21 C20 C30 120.8(2) . .
N5 C21 C22 121.7(2) . .
N5 C21 C20 119.2(2) . .
C22 C21 C20 119.1(2) . .
C21 C22 C23 120.2(2) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C18 C23 O2 122.99(19) . .
C18 C23 C22 122.5(2) . .
O2 C23 C22 114.48(19) . .
C29 C24 O2 123.3(2) . .
C29 C24 C25 122.5(2) . .
O2 C24 C25 114.20(19) . .
C24 C25 C26 120.2(2) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
N6 C26 C25 121.1(2) . .
N6 C26 C27 120.0(2) . .
C25 C26 C27 118.9(2) . .
C28 C27 C26 118.6(2) . .
C28 C27 C35 121.6(2) . .
C26 C27 C35 119.8(2) . .
C27 C28 C29 123.8(2) . .
C27 C28 H28 118.1 . .
C29 C28 H28 118.1 . .
C24 C29 C28 115.9(2) . .
C24 C29 C17 122.26(19) . .
C28 C29 C17 121.8(2) . .
C20 C30 H30A 109.5 . .
C20 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C20 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C31 C32 112.4(3) . .
N5 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N5 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N6 C33 C34 110.4(2) . .
N6 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
N6 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C27 C35 H35A 109.5 . .
C27 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C27 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
O1 C10 1.217(3) .
O2 C24 1.377(2) .
O2 C23 1.382(2) .
N1 C7 1.302(3) .
N1 C6 1.369(3) .
N2 C8 1.317(3) .
N2 C1 1.372(3) .
N3 C9 1.280(3) .
N3 N4 1.360(2) .
N4 C10 1.384(3) .
N4 C17 1.507(3) .
N5 C21 1.382(3) .
N5 C31 1.438(3) .
N5 H5A 0.8600 .
N6 C26 1.383(3) .
N6 C33 1.439(3) .
N6 H6A 0.8600 .
C1 C2 1.403(3) .
C1 C6 1.406(3) .
C2 C3 1.368(4) .
C2 H2 0.9300 .
C3 C4 1.394(4) .
C3 H3 0.9300 .
C4 C5 1.355(4) .
C4 H4 0.9300 .
C5 C6 1.402(3) .
C5 H5 0.9300 .
C7 C8 1.418(3) .
C7 H7 0.9300 .
C8 C9 1.463(3) .
C9 H9 0.9300 .
C10 C11 1.470(3) .
C11 C16 1.378(3) .
C11 C12 1.388(3) .
C12 C13 1.377(3) .
C12 H12 0.9300 .
C13 C14 1.384(3) .
C13 H13 0.9300 .
C14 C15 1.387(3) .
C14 H14 0.9300 .
C15 C16 1.380(3) .
C15 H15 0.9300 .
C16 C17 1.519(3) .
C17 C29 1.503(3) .
C17 C18 1.513(3) .
C18 C23 1.369(3) .
C18 C19 1.396(3) .
C19 C20 1.376(3) .
C19 H19 0.9300 .
C20 C21 1.411(3) .
C20 C30 1.500(3) .
C21 C22 1.384(3) .
C22 C23 1.387(3) .
C22 H22 0.9300 .
C24 C29 1.372(3) .
C24 C25 1.386(3) .
C25 C26 1.388(3) .
C25 H25 0.9300 .
C26 C27 1.405(3) .
C27 C28 1.370(3) .
C27 C35 1.510(3) .
C28 C29 1.401(3) .
C28 H28 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.479(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.509(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 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
C9 N3 N4 C10 -13.2(3) . . . .
C9 N3 N4 C17 -179.94(19) . . . .
C8 N2 C1 C2 177.9(2) . . . .
C8 N2 C1 C6 -0.2(3) . . . .
N2 C1 C2 C3 -176.5(2) . . . .
C6 C1 C2 C3 1.7(4) . . . .
C1 C2 C3 C4 -0.2(4) . . . .
C2 C3 C4 C5 -1.2(5) . . . .
C3 C4 C5 C6 1.2(4) . . . .
C7 N1 C6 C5 -175.9(2) . . . .
C7 N1 C6 C1 3.9(3) . . . .
C4 C5 C6 N1 -179.8(2) . . . .
C4 C5 C6 C1 0.3(4) . . . .
N2 C1 C6 N1 -3.5(4) . . . .
C2 C1 C6 N1 178.4(2) . . . .
N2 C1 C6 C5 176.4(2) . . . .
C2 C1 C6 C5 -1.7(4) . . . .
C6 N1 C7 C8 -1.0(4) . . . .
C1 N2 C8 C7 3.2(3) . . . .
C1 N2 C8 C9 -178.26(19) . . . .
N1 C7 C8 N2 -2.7(4) . . . .
N1 C7 C8 C9 178.8(2) . . . .
N4 N3 C9 C8 176.27(18) . . . .
N2 C8 C9 N3 172.4(2) . . . .
C7 C8 C9 N3 -9.0(3) . . . .
N3 N4 C10 O1 10.5(4) . . . .
C17 N4 C10 O1 177.4(2) . . . .
N3 N4 C10 C11 -167.9(2) . . . .
C17 N4 C10 C11 -1.1(2) . . . .
O1 C10 C11 C16 -176.0(2) . . . .
N4 C10 C11 C16 2.4(2) . . . .
O1 C10 C11 C12 3.1(4) . . . .
N4 C10 C11 C12 -178.5(2) . . . .
C16 C11 C12 C13 1.0(3) . . . .
C10 C11 C12 C13 -178.0(2) . . . .
C11 C12 C13 C14 0.5(4) . . . .
C12 C13 C14 C15 -1.4(4) . . . .
C13 C14 C15 C16 0.8(4) . . . .
C12 C11 C16 C15 -1.7(3) . . . .
C10 C11 C16 C15 177.5(2) . . . .
C12 C11 C16 C17 178.0(2) . . . .
C10 C11 C16 C17 -2.9(3) . . . .
C14 C15 C16 C11 0.7(3) . . . .
C14 C15 C16 C17 -178.8(2) . . . .
N3 N4 C17 C29 48.4(2) . . . .
C10 N4 C17 C29 -120.4(2) . . . .
N3 N4 C17 C18 -74.1(2) . . . .
C10 N4 C17 C18 117.1(2) . . . .
N3 N4 C17 C16 168.28(17) . . . .
C10 N4 C17 C16 -0.5(2) . . . .
C11 C16 C17 C29 119.0(2) . . . .
C15 C16 C17 C29 -61.4(3) . . . .
C11 C16 C17 N4 2.1(2) . . . .
C15 C16 C17 N4 -178.4(2) . . . .
C11 C16 C17 C18 -114.2(2) . . . .
C15 C16 C17 C18 65.4(3) . . . .
C29 C17 C18 C23 2.3(3) . . . .
N4 C17 C18 C23 124.5(2) . . . .
C16 C17 C18 C23 -126.3(2) . . . .
C29 C17 C18 C19 -179.28(19) . . . .
N4 C17 C18 C19 -57.1(3) . . . .
C16 C17 C18 C19 52.1(3) . . . .
C23 C18 C19 C20 -0.2(3) . . . .
C17 C18 C19 C20 -178.7(2) . . . .
C18 C19 C20 C21 1.5(3) . . . .
C18 C19 C20 C30 -179.6(2) . . . .
C31 N5 C21 C22 -14.0(4) . . . .
C31 N5 C21 C20 167.2(2) . . . .
C19 C20 C21 N5 177.0(2) . . . .
C30 C20 C21 N5 -1.9(3) . . . .
C19 C20 C21 C22 -1.8(3) . . . .
C30 C20 C21 C22 179.2(2) . . . .
N5 C21 C22 C23 -177.8(2) . . . .
C20 C21 C22 C23 1.0(3) . . . .
C19 C18 C23 O2 177.61(18) . . . .
C17 C18 C23 O2 -3.9(3) . . . .
C19 C18 C23 C22 -0.7(3) . . . .
C17 C18 C23 C22 177.79(19) . . . .
C24 O2 C23 C18 1.6(3) . . . .
C24 O2 C23 C22 -179.93(18) . . . .
C21 C22 C23 C18 0.3(3) . . . .
C21 C22 C23 O2 -178.11(19) . . . .
C23 O2 C24 C29 2.2(3) . . . .
C23 O2 C24 C25 -178.33(18) . . . .
C29 C24 C25 C26 0.0(3) . . . .
O2 C24 C25 C26 -179.51(18) . . . .
C33 N6 C26 C25 0.6(4) . . . .
C33 N6 C26 C27 -178.8(2) . . . .
C24 C25 C26 N6 -179.5(2) . . . .
C24 C25 C26 C27 -0.1(3) . . . .
N6 C26 C27 C28 -179.9(2) . . . .
C25 C26 C27 C28 0.7(3) . . . .
N6 C26 C27 C35 0.2(3) . . . .
C25 C26 C27 C35 -179.2(2) . . . .
C26 C27 C28 C29 -1.3(4) . . . .
C35 C27 C28 C29 178.6(2) . . . .
O2 C24 C29 C28 178.96(18) . . . .
C25 C24 C29 C28 -0.5(3) . . . .
O2 C24 C29 C17 -3.6(3) . . . .
C25 C24 C29 C17 176.93(19) . . . .
C27 C28 C29 C24 1.2(3) . . . .
C27 C28 C29 C17 -176.3(2) . . . .
N4 C17 C29 C24 -120.9(2) . . . .
C18 C17 C29 C24 1.3(3) . . . .
C16 C17 C29 C24 128.8(2) . . . .
N4 C17 C29 C28 56.4(3) . . . .
C18 C17 C29 C28 178.58(18) . . . .
C16 C17 C29 C28 -53.9(3) . . . .
C21 N5 C31 C32 -77.1(3) . . . .
C26 N6 C33 C34 176.5(2) . . . .
