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#$Date: 2023-06-01 10:19:20 +0300 (Thu, 01 Jun 2023) $
#$Revision: 284127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107288.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_8107288
loop_
_publ_author_name
'Zhang, Zhijian'
'Jiang, Wujiu'
'Zhang, Fuxing'
'Li, Aodian'
_publ_section_title
;
 Crystal structure of
 N′,N‴-((1E,2E)-1,2-diphenylethane-1,2-diylidene)bis(4-methylbenzohydrazide) --
 water -- methanol (1/1/1), C31H32N4O4
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1043
_journal_page_last               1045
_journal_paper_doi               10.1515/ncrs-2022-0375
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C31 H32 N4 O4'
_chemical_formula_weight         524.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.828(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.938(2)
_cell_length_b                   9.1931(8)
_cell_length_c                   12.6327(10)
_cell_measurement_reflns_used    2787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9300
_cell_measurement_theta_min      2.7350
_cell_volume                     2778.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.215
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0544
_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)+(0.0567P)²+0.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3371
_reflns_number_total             4956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0375_suppl.cif
_cod_data_source_block           jwj040F_a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8107288
_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   0.988
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
O3 O 0.78378(7) 0.58687(18) 0.87436(12) 0.0566(5) Uani 1 1 d . . . . .
H3A H 0.805138 0.586638 0.824882 0.085 Uiso 1 1 calc R U . . .
N2 N 0.66836(7) 0.59019(19) 0.42412(13) 0.0351(4) Uani 1 1 d . . . . .
N1 N 0.70647(6) 0.67069(18) 0.36962(11) 0.0346(4) Uani 1 1 d . . . . .
O1 O 0.61953(6) 0.5495(2) 0.27115(10) 0.0604(5) Uani 1 1 d . . . . .
N4 N 0.81760(7) 0.5887(2) 0.55857(13) 0.0370(4) Uani 1 1 d . . . . .
N3 N 0.78002(6) 0.68008(19) 0.60525(12) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.70195(9) 0.5666(2) 0.12220(14) 0.0627(5) Uani 1 1 d . . . . .
O2 O 0.86159(7) 0.5467(2) 0.71686(11) 0.0682(6) Uani 1 1 d . . . . .
C16 C 0.74538(7) 0.7481(2) 0.54284(14) 0.0313(5) Uani 1 1 d . . . . .
C1 C 0.74432(7) 0.7393(2) 0.42355(14) 0.0319(5) Uani 1 1 d . . . . .
C10 C 0.57737(8) 0.4465(2) 0.53167(15) 0.0368(5) Uani 1 1 d . . . . .
H10 H 0.598034 0.512902 0.572295 0.044 Uiso 1 1 calc R U . . .
C9 C 0.58608(8) 0.4353(2) 0.42391(14) 0.0342(5) Uani 1 1 d . . . . .
C8 C 0.62583(8) 0.5277(2) 0.36624(15) 0.0365(5) Uani 1 1 d . . . . .
C17 C 0.70449(8) 0.8471(2) 0.58996(15) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.78656(8) 0.8224(2) 0.36580(15) 0.0360(5) Uani 1 1 d . . . . .
C24 C 0.90105(8) 0.4410(2) 0.56546(15) 0.0392(5) Uani 1 1 d . . . . .
C23 C 0.85852(8) 0.5276(2) 0.62120(15) 0.0414(5) Uani 1 1 d . . . . .
C11 C 0.53834(8) 0.3599(2) 0.57893(16) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.533149 0.368921 0.651284 0.050 Uiso 1 1 calc R U . . .
C12 C 0.50661(8) 0.2597(2) 0.52106(17) 0.0441(5) Uani 1 1 d . . . . .
C29 C 0.91213(8) 0.4601(3) 0.45911(16) 0.0453(6) Uani 1 1 d . . . . .
H29 H 0.892108 0.528686 0.419274 0.054 Uiso 1 1 calc R U . . .
C14 C 0.55399(8) 0.3363(2) 0.36489(16) 0.0431(5) Uani 1 1 d . . . . .
H14 H 0.558862 0.328142 0.292383 0.052 Uiso 1 1 calc R U . . .
C18 C 0.68577(9) 0.9689(2) 0.53431(17) 0.0473(6) Uani 1 1 d . . . . .
H18 H 0.697555 0.984259 0.465769 0.057 Uiso 1 1 calc R U . . .
C13 C 0.51507(9) 0.2501(2) 0.41298(18) 0.0491(6) Uani 1 1 d . . . . .
H13 H 0.494090 0.184349 0.372329 0.059 Uiso 1 1 calc R U . . .
C28 C 0.95258(9) 0.3780(3) 0.41252(17) 0.0502(6) Uani 1 1 d . . . . .
H28 H 0.959201 0.391369 0.341035 0.060 Uiso 1 1 calc R U . . .
C22 C 0.68445(9) 0.8240(3) 0.69099(16) 0.0486(6) Uani 1 1 d . . . . .
H22 H 0.695616 0.742040 0.729284 0.058 Uiso 1 1 calc R U . . .
C3 C 0.83091(9) 0.8909(3) 0.41865(18) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.834733 0.882492 0.491887 0.060 Uiso 1 1 calc R U . . .
C25 C 0.93227(9) 0.3398(3) 0.62359(17) 0.0514(6) Uani 1 1 d . . . . .
H25 H 0.925920 0.326614 0.695191 0.062 Uiso 1 1 calc R U . . .
C7 C 0.78226(10) 0.8370(3) 0.25613(17) 0.0561(7) Uani 1 1 d . . . . .
H7 H 0.753129 0.791584 0.218543 0.067 Uiso 1 1 calc R U . . .
C27 C 0.98368(9) 0.2760(3) 0.46932(18) 0.0509(6) Uani 1 1 d . . . . .
C26 C 0.97268(10) 0.2590(3) 0.57514(19) 0.0582(7) Uani 1 1 d . . . . .
H26 H 0.993094 0.191112 0.614889 0.070 Uiso 1 1 calc R U . . .
C19 C 0.64998(10) 1.0674(3) 0.5789(2) 0.0613(7) Uani 1 1 d . . . . .
H19 H 0.638591 1.149530 0.541035 0.074 Uiso 1 1 calc R U . . .
C21 C 0.64816(10) 0.9222(3) 0.73434(19) 0.0610(7) Uani 1 1 d . . . . .
H21 H 0.634931 0.905760 0.801722 0.073 Uiso 1 1 calc R U . . .
C20 C 0.63121(10) 1.0449(3) 0.6787(2) 0.0650(7) Uani 1 1 d . . . . .
H20 H 0.607223 1.111545 0.708971 0.078 Uiso 1 1 calc R U . . .
C4 C 0.86948(10) 0.9713(3) 0.3646(2) 0.0660(7) Uani 1 1 d . . . . .
H4A H 0.898989 1.016375 0.401246 0.079 Uiso 1 1 calc R U . . .
C15 C 0.46370(10) 0.1669(3) 0.5731(2) 0.0682(7) Uani 1 1 d . . . . .
H15A H 0.481843 0.085862 0.607607 0.102 Uiso 1 1 calc R U . . .
H15B H 0.437201 0.131823 0.520457 0.102 Uiso 1 1 calc R U . . .
H15C H 0.444626 0.223724 0.624489 0.102 Uiso 1 1 calc R U . . .
C6 C 0.82037(12) 0.9173(3) 0.2033(2) 0.0745(8) Uani 1 1 d . . . . .
H6 H 0.816647 0.926780 0.130118 0.089 Uiso 1 1 calc R U . . .
C5 C 0.86417(11) 0.9844(3) 0.2566(2) 0.0759(8) Uani 1 1 d . . . . .
H5 H 0.890024 1.038425 0.219705 0.091 Uiso 1 1 calc R U . . .
C30 C 1.02798(10) 0.1879(3) 0.4167(2) 0.0748(8) Uani 1 1 d . . . . .
H30A H 1.055343 0.156412 0.468985 0.112 Uiso 1 1 calc R U . . .
H30B H 1.045741 0.246632 0.364681 0.112 Uiso 1 1 calc R U . . .
H30C H 1.011105 0.104594 0.382897 0.112 Uiso 1 1 calc R U . . .
C31 C 0.77931(14) 0.7276(3) 0.9140(2) 0.0845(9) Uani 1 1 d . . . . .
H31A H 0.750633 0.730511 0.965370 0.127 Uiso 1 1 calc R U . . .
H31B H 0.769878 0.793245 0.857047 0.127 Uiso 1 1 calc R U . . .
H31C H 0.814320 0.756206 0.946846 0.127 Uiso 1 1 calc R U . . .
H4B H 0.7312(16) 0.540(5) 0.152(3) 0.152(18) Uiso 1 1 d . . . . .
H4C H 0.6772(12) 0.579(3) 0.170(2) 0.089(11) Uiso 1 1 d . . . . .
H4 H 0.8113(8) 0.552(2) 0.4972(17) 0.049(7) Uiso 1 1 d . . . . .
H2 H 0.6762(8) 0.557(2) 0.4857(17) 0.046(6) Uiso 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 0.0033 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
C31 O3 H3A 109.5 . .
C8 N2 N1 117.03(16) . .
C8 N2 H2 118.9(14) . .
N1 N2 H2 121.1(14) . .
C1 N1 N2 117.86(15) . .
C23 N4 N3 118.08(16) . .
C23 N4 H4 117.8(14) . .
N3 N4 H4 122.0(14) . .
C16 N3 N4 116.78(15) . .
H4B O4 H4C 108(3) . .
N3 C16 C17 118.35(16) . .
N3 C16 C1 125.15(17) . .
C17 C16 C1 116.46(15) . .
N1 C1 C2 118.36(16) . .
N1 C1 C16 123.11(17) . .
C2 C1 C16 118.38(16) . .
C11 C10 C9 120.51(18) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C9 C14 118.44(19) . .
C10 C9 C8 123.93(17) . .
C14 C9 C8 117.57(17) . .
O1 C8 N2 121.67(19) . .
O1 C8 C9 121.03(17) . .
N2 C8 C9 117.27(16) . .
C18 C17 C22 118.13(19) . .
C18 C17 C16 120.04(18) . .
C22 C17 C16 121.82(19) . .
C3 C2 C7 117.8(2) . .
C3 C2 C1 121.47(17) . .
C7 C2 C1 120.71(18) . .
C25 C24 C29 118.70(19) . .
C25 C24 C23 118.24(18) . .
C29 C24 C23 123.02(18) . .
O2 C23 N4 122.4(2) . .
O2 C23 C24 121.67(18) . .
N4 C23 C24 115.89(17) . .
C10 C11 C12 121.50(19) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C11 C12 C13 117.7(2) . .
C11 C12 C15 121.1(2) . .
C13 C12 C15 121.1(2) . .
C28 C29 C24 120.2(2) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
C13 C14 C9 120.58(19) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C19 C18 C17 121.1(2) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C14 C13 C12 121.2(2) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C29 C28 C27 121.6(2) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C21 C22 C17 120.2(2) . .
C21 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
C4 C3 C2 121.2(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C26 C25 C24 120.0(2) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C6 C7 C2 120.6(2) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C26 C27 C28 117.6(2) . .
C26 C27 C30 121.7(2) . .
C28 C27 C30 120.7(2) . .
C25 C26 C27 121.8(2) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C20 C19 C18 120.2(2) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C22 C21 C20 120.7(2) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C19 C20 C21 119.5(2) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C5 C4 C3 119.8(2) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C7 C6 C5 121.0(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C4 C5 C6 119.5(2) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O3 C31 H31A 109.5 . .
O3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C31 1.393(3) .
O3 H3A 0.8200 .
N2 C8 1.362(2) .
N2 N1 1.376(2) .
N2 H2 0.85(2) .
N1 C1 1.282(2) .
O1 C8 1.223(2) .
N4 C23 1.361(2) .
N4 N3 1.377(2) .
N4 H4 0.85(2) .
N3 C16 1.288(2) .
O4 H4B 0.82(4) .
O4 H4C 0.87(3) .
O2 C23 1.221(2) .
C16 C17 1.476(3) .
C16 C1 1.509(3) .
C1 C2 1.478(3) .
C10 C11 1.377(3) .
C10 C9 1.387(3) .
C10 H10 0.9300 .
C9 C14 1.392(3) .
C9 C8 1.484(3) .
C17 C18 1.389(3) .
C17 C22 1.394(3) .
C2 C3 1.387(3) .
C2 C7 1.392(3) .
C24 C25 1.388(3) .
C24 C29 1.389(3) .
C24 C23 1.487(3) .
C11 C12 1.388(3) .
C11 H11 0.9300 .
C12 C13 1.389(3) .
C12 C15 1.503(3) .
C29 C28 1.375(3) .
C29 H29 0.9300 .
C14 C13 1.379(3) .
C14 H14 0.9300 .
C18 C19 1.380(3) .
C18 H18 0.9300 .
C13 H13 0.9300 .
C28 C27 1.383(3) .
C28 H28 0.9300 .
C22 C21 1.378(3) .
C22 H22 0.9300 .
C3 C4 1.381(3) .
C3 H3 0.9300 .
C25 C26 1.379(3) .
C25 H25 0.9300 .
C7 C6 1.365(3) .
C7 H7 0.9300 .
C27 C26 1.380(3) .
C27 C30 1.506(3) .
C26 H26 0.9300 .
C19 C20 1.368(3) .
C19 H19 0.9300 .
C21 C20 1.383(4) .
C21 H21 0.9300 .
C20 H20 0.9300 .
C4 C5 1.371(3) .
C4 H4A 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C6 C5 1.374(4) .
C6 H6 0.9300 .
C5 H5 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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
N2 H2 O4 0.85(2) 2.14(2) 2.976(2) 167(2) 4_566 yes
N4 H4 O3 0.85(2) 2.10(2) 2.925(2) 163(2) 4_565 yes
O4 H4C O1 0.87(3) 1.93(3) 2.774(2) 165(3) . yes
O4 H4B N3 0.82(4) 2.42(4) 2.951(3) 123(3) 4_565 yes
O4 H4B N4 0.82(4) 2.69(4) 3.239(3) 126(3) 4_565 yes
O3 H3A O2 0.82 1.99 2.793(2) 168.3 . 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
C8 N2 N1 C1 174.84(17) . . . .
C23 N4 N3 C16 173.03(18) . . . .
N4 N3 C16 C17 -179.94(16) . . . .
N4 N3 C16 C1 -2.3(3) . . . .
N2 N1 C1 C2 178.10(16) . . . .
N2 N1 C1 C16 -6.4(3) . . . .
N3 C16 C1 N1 107.2(2) . . . .
C17 C16 C1 N1 -75.1(2) . . . .
N3 C16 C1 C2 -77.3(3) . . . .
C17 C16 C1 C2 100.3(2) . . . .
C11 C10 C9 C14 0.8(3) . . . .
C11 C10 C9 C8 177.86(18) . . . .
N1 N2 C8 O1 -4.7(3) . . . .
N1 N2 C8 C9 177.32(16) . . . .
C10 C9 C8 O1 -155.4(2) . . . .
C14 C9 C8 O1 21.7(3) . . . .
C10 C9 C8 N2 22.7(3) . . . .
C14 C9 C8 N2 -160.30(18) . . . .
N3 C16 C17 C18 149.25(19) . . . .
C1 C16 C17 C18 -28.6(3) . . . .
N3 C16 C17 C22 -29.4(3) . . . .
C1 C16 C17 C22 152.74(18) . . . .
N1 C1 C2 C3 -175.50(19) . . . .
C16 C1 C2 C3 8.8(3) . . . .
N1 C1 C2 C7 5.9(3) . . . .
C16 C1 C2 C7 -169.75(19) . . . .
N3 N4 C23 O2 2.8(3) . . . .
N3 N4 C23 C24 -174.54(17) . . . .
C25 C24 C23 O2 23.0(3) . . . .
C29 C24 C23 O2 -154.8(2) . . . .
C25 C24 C23 N4 -159.6(2) . . . .
C29 C24 C23 N4 22.6(3) . . . .
C9 C10 C11 C12 -0.1(3) . . . .
C10 C11 C12 C13 -0.6(3) . . . .
C10 C11 C12 C15 -179.3(2) . . . .
C25 C24 C29 C28 1.2(3) . . . .
C23 C24 C29 C28 179.0(2) . . . .
C10 C9 C14 C13 -0.9(3) . . . .
C8 C9 C14 C13 -178.09(19) . . . .
C22 C17 C18 C19 2.4(3) . . . .
C16 C17 C18 C19 -176.33(19) . . . .
C9 C14 C13 C12 0.2(3) . . . .
C11 C12 C13 C14 0.6(3) . . . .
C15 C12 C13 C14 179.3(2) . . . .
C24 C29 C28 C27 -0.7(3) . . . .
C18 C17 C22 C21 -1.6(3) . . . .
C16 C17 C22 C21 177.14(19) . . . .
C7 C2 C3 C4 0.2(3) . . . .
C1 C2 C3 C4 -178.4(2) . . . .
C29 C24 C25 C26 -1.1(3) . . . .
C23 C24 C25 C26 -179.0(2) . . . .
C3 C2 C7 C6 -0.5(4) . . . .
C1 C2 C7 C6 178.1(2) . . . .
C29 C28 C27 C26 0.1(3) . . . .
C29 C28 C27 C30 -179.7(2) . . . .
C24 C25 C26 C27 0.5(4) . . . .
C28 C27 C26 C25 0.0(4) . . . .
C30 C27 C26 C25 179.8(2) . . . .
C17 C18 C19 C20 -1.5(4) . . . .
C17 C22 C21 C20 -0.2(4) . . . .
C18 C19 C20 C21 -0.3(4) . . . .
C22 C21 C20 C19 1.1(4) . . . .
C2 C3 C4 C5 0.1(4) . . . .
C2 C7 C6 C5 0.7(4) . . . .
C3 C4 C5 C6 0.0(5) . . . .
C7 C6 C5 C4 -0.4(5) . . . .
