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#$Date: 2022-10-10 11:25:38 +0300 (Mon, 10 Oct 2022) $
#$Revision: 278506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105887.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_8105887
loop_
_publ_author_name
'Tan, Sang Loon'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of cyclohexane-1,4-diammonium
 2-[(2-carboxylatophenyl)disulfanyl]benzoate --- dimethylformamide ---
 monohydrate (1/1/1), [C6H16N2][C14H8O4S2] ⋅ C3H7NO⋅H2O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              903
_journal_page_last               905
_journal_paper_doi               10.1515/ncrs-2019-0131
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C14 H8 O4 S2, C6 H16 N2, C3 H7 N O, H2 O '
_chemical_formula_sum            'C23 H33 N3 O6 S2'
_chemical_formula_weight         511.64
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.2930(10)
_cell_angle_beta                 105.767(2)
_cell_angle_gamma                93.6900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.86120(10)
_cell_length_b                   12.2464(2)
_cell_length_c                   14.1615(2)
_cell_measurement_reflns_used    17218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1810
_cell_measurement_theta_min      3.5060
_cell_volume                     1202.11(4)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30359
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.562
_diffrn_reflns_theta_min         3.532
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+1.0715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4635
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0131_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1202.11(3)
_cod_database_code               8105887
_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   0.805
_shelx_estimated_absorpt_t_max   0.954
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
S1 S 0.47247(5) -0.09550(3) 0.75674(3) 0.01450(11) Uani 1 1 d . . . . .
S2 S 0.46421(5) 0.06994(3) 0.75039(3) 0.01334(11) Uani 1 1 d . . . . .
O1 O 0.73605(16) -0.39304(11) 0.72755(10) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.50258(19) -0.31583(12) 0.76985(11) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.19676(17) 0.37981(11) 0.76832(10) 0.0200(3) Uani 1 1 d . . . . .
O4 O 0.44096(15) 0.29557(10) 0.78509(9) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.5042(2) -0.18708(14) 0.63395(13) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.5723(2) -0.29253(14) 0.62601(13) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.5971(2) -0.36196(14) 0.52982(13) 0.0137(3) Uani 1 1 d . . . . .
H3 H 0.646027 -0.432120 0.524340 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5526(2) -0.33193(14) 0.44177(13) 0.0146(3) Uani 1 1 d . . . . .
H4 H 0.568503 -0.381703 0.376614 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4844(2) -0.22786(15) 0.45021(13) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.453322 -0.206110 0.390617 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4618(2) -0.15587(14) 0.54600(13) 0.0133(3) Uani 1 1 d . . . . .
H6 H 0.416767 -0.084383 0.551651 0.016 Uiso 1 1 calc R U . . .
C7 C 0.6073(2) -0.33633(14) 0.71590(13) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.2286(2) 0.06397(14) 0.69131(13) 0.0122(3) Uani 1 1 d . . . . .
C9 C 0.1568(2) 0.16901(14) 0.70518(12) 0.0122(3) Uani 1 1 d . . . . .
C10 C -0.0295(2) 0.15931(15) 0.66802(13) 0.0150(3) Uani 1 1 d . . . . .
H10 H -0.079408 0.229846 0.679465 0.018 Uiso 1 1 calc R U . . .
C11 C -0.1436(2) 0.04968(16) 0.61496(14) 0.0168(3) Uani 1 1 d . . . . .
H11 H -0.270184 0.045257 0.592797 0.020 Uiso 1 1 calc R U . . .
C12 C -0.0713(2) -0.05358(15) 0.59448(14) 0.0170(3) Uani 1 1 d . . . . .
H12 H -0.147843 -0.129176 0.554436 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1133(2) -0.04625(14) 0.63262(14) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.161982 -0.117333 0.618601 0.019 Uiso 1 1 calc R U . . .
C14 C 0.2723(2) 0.29144(14) 0.75705(12) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.0944(2) 0.56987(13) 0.72609(12) 0.0195(3) Uani 1 1 d D . . . .
H1N H -0.0130(18) 0.584(2) 0.7277(18) 0.023 Uiso 1 1 d D U . . .
H2N H 0.128(3) 0.5145(16) 0.7493(18) 0.023 Uiso 1 1 d D U . . .
H3N H 0.178(2) 0.6346(14) 0.7635(16) 0.023 Uiso 1 1 d D U . . .
C15 C 0.0930(2) 0.52648(14) 0.61238(13) 0.0141(3) Uani 1 1 d . . . . .
H15 H 0.212534 0.504818 0.609576 0.017 Uiso 1 1 calc R U . . .
C16 C -0.0516(2) 0.41505(14) 0.54447(13) 0.0150(3) Uani 1 1 d . . . . .
H16A H -0.168926 0.432639 0.553102 0.018 Uiso 1 1 calc R U . . .
H16B H -0.021943 0.350674 0.569311 0.018 Uiso 1 1 calc R U . . .
C17 C 0.0654(2) 0.62665(14) 0.57342(13) 0.0145(3) Uani 1 1 d . . . . .
H17A H 0.167321 0.694092 0.616591 0.017 Uiso 1 1 calc R U . . .
H17B H -0.045980 0.655262 0.583449 0.017 Uiso 1 1 calc R U . . .
N2 N 0.65562(18) 0.52327(12) 0.88085(11) 0.0141(3) Uani 1 1 d D . . . .
H4N H 0.578(2) 0.4563(12) 0.8439(15) 0.017 Uiso 1 1 d D U . . .
H5N H 0.597(3) 0.5768(15) 0.9131(16) 0.017 Uiso 1 1 d D U . . .
H6N H 0.691(3) 0.5457(18) 0.8353(14) 0.017 Uiso 1 1 d D U . . .
C18 C 0.8100(2) 0.50552(14) 0.95961(13) 0.0129(3) Uani 1 1 d . . . . .
H18 H 0.764259 0.486933 1.012422 0.015 Uiso 1 1 calc R U . . .
C19 C 0.8883(2) 0.40004(14) 0.90183(13) 0.0144(3) Uani 1 1 d . . . . .
H19A H 0.927510 0.414866 0.846082 0.017 Uiso 1 1 calc R U . . .
H19B H 0.794557 0.327198 0.866282 0.017 Uiso 1 1 calc R U . . .
C20 C 0.9514(2) 0.61912(14) 1.01969(13) 0.0144(3) Uani 1 1 d . . . . .
H20A H 0.898118 0.684828 1.059189 0.017 Uiso 1 1 calc R U . . .
H20B H 0.992685 0.641863 0.968148 0.017 Uiso 1 1 calc R U . . .
O5 O 0.2162(2) 0.78571(13) 0.91767(12) 0.0323(3) Uani 1 1 d . . . . .
N3 N 0.1420(2) 0.96296(15) 0.91935(14) 0.0275(4) Uani 1 1 d . . . . .
C21 C 0.2513(3) 0.89438(19) 0.95340(17) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.362129 0.933309 1.008523 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0258(3) 0.9061(2) 0.83582(19) 0.0397(5) Uani 1 1 d . . . . .
H22A H -0.012743 0.900479 0.767406 0.060 Uiso 1 1 calc R U . . .
H22B H -0.118710 0.953060 0.850992 0.060 Uiso 1 1 calc R U . . .
H22C H -0.060425 0.825929 0.832038 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2029(4) 1.0896(2) 0.9614(2) 0.0422(6) Uani 1 1 d . . . . .
H23A H 0.314406 1.112284 1.021475 0.063 Uiso 1 1 calc R U . . .
H23B H 0.110759 1.130991 0.986101 0.063 Uiso 1 1 calc R U . . .
H23C H 0.225122 1.111792 0.905374 0.063 Uiso 1 1 calc R U . . .
O1W O 0.48304(19) 0.68124(12) 0.00114(11) 0.0255(3) Uani 1 1 d D . . . .
H1W H 0.404(3) 0.716(2) -0.022(2) 0.038 Uiso 1 1 d D U . . .
H2W H 0.490(4) 0.699(2) 0.0654(10) 0.038 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 S1 S2 104.92(5) . .
C8 S2 S1 103.11(5) . .
C6 C1 C2 119.62(14) . .
C6 C1 S1 121.00(12) . .
C2 C1 S1 119.39(12) . .
C3 C2 C1 118.35(15) . .
C3 C2 C7 119.44(14) . .
C1 C2 C7 122.09(14) . .
C4 C3 C2 122.11(15) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 119.10(15) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 119.86(15) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 120.95(15) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
O2 C7 O1 125.94(16) . .
O2 C7 C2 116.29(14) . .
O1 C7 C2 117.74(14) . .
C13 C8 C9 119.05(15) . .
C13 C8 S2 119.89(12) . .
C9 C8 S2 121.04(12) . .
C10 C9 C8 118.57(15) . .
C10 C9 C14 118.53(14) . .
C8 C9 C14 122.89(14) . .
C11 C10 C9 121.79(15) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 119.35(15) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 119.85(15) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C8 121.10(15) . .
C12 C13 H13 119.5 . .
C8 C13 H13 119.5 . .
O3 C14 O4 125.16(15) . .
O3 C14 C9 118.51(14) . .
O4 C14 C9 116.32(14) . .
C15 N1 H1N 108.2(15) . .
C15 N1 H2N 106.8(15) . .
H1N N1 H2N 114(2) . .
C15 N1 H3N 107.8(15) . .
H1N N1 H3N 112(2) . .
H2N N1 H3N 108(2) . .
N1 C15 C17 109.12(13) . .
N1 C15 C16 109.50(13) . .
C17 C15 C16 112.73(14) . .
N1 C15 H15 108.5 . .
C17 C15 H15 108.5 . .
C16 C15 H15 108.5 . .
C15 C16 C17 110.82(13) . 2_566
C15 C16 H16A 109.5 . .
C17 C16 H16A 109.5 2_566 .
C15 C16 H16B 109.5 . .
C17 C16 H16B 109.5 2_566 .
H16A C16 H16B 108.1 . .
C15 C17 C16 111.34(13) . 2_566
C15 C17 H17A 109.4 . .
C16 C17 H17A 109.4 2_566 .
C15 C17 H17B 109.4 . .
C16 C17 H17B 109.4 2_566 .
H17A C17 H17B 108.0 . .
C18 N2 H4N 109.6(14) . .
C18 N2 H5N 111.7(14) . .
H4N N2 H5N 107(2) . .
C18 N2 H6N 111.8(14) . .
H4N N2 H6N 108(2) . .
H5N N2 H6N 109(2) . .
N2 C18 C20 110.24(13) . .
N2 C18 C19 109.64(13) . .
C20 C18 C19 111.57(13) . .
N2 C18 H18 108.4 . .
C20 C18 H18 108.4 . .
C19 C18 H18 108.4 . .
C18 C19 C20 110.79(13) . 2_767
C18 C19 H19A 109.5 . .
C20 C19 H19A 109.5 2_767 .
C18 C19 H19B 109.5 . .
C20 C19 H19B 109.5 2_767 .
H19A C19 H19B 108.1 . .
C18 C20 C19 110.25(13) . 2_767
C18 C20 H20A 109.6 . .
C19 C20 H20A 109.6 2_767 .
C18 C20 H20B 109.6 . .
C19 C20 H20B 109.6 2_767 .
H20A C20 H20B 108.1 . .
C21 N3 C22 118.94(18) . .
C21 N3 C23 119.4(2) . .
C22 N3 C23 121.5(2) . .
O5 C21 N3 124.1(2) . .
O5 C21 H21 117.9 . .
N3 C21 H21 117.9 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H1W O1W H2W 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7887(16) .
S1 S2 2.0648(5) .
S2 C8 1.7974(16) .
O1 C7 1.271(2) .
O2 C7 1.247(2) .
O3 C14 1.248(2) .
O4 C14 1.269(2) .
C1 C6 1.395(2) .
C1 C2 1.408(2) .
C2 C3 1.393(2) .
C2 C7 1.519(2) .
C3 C4 1.387(2) .
C3 H3 0.9500 .
C4 C5 1.392(2) .
C4 H4 0.9500 .
C5 C6 1.390(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C13 1.398(2) .
C8 C9 1.408(2) .
C9 C10 1.396(2) .
C9 C14 1.508(2) .
C10 C11 1.385(2) .
C10 H10 0.9500 .
C11 C12 1.386(2) .
C11 H11 0.9500 .
C12 C13 1.388(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
N1 C15 1.498(2) .
N1 H1N 0.879(10) .
N1 H2N 0.880(10) .
N1 H3N 0.882(10) .
C15 C17 1.522(2) .
C15 C16 1.527(2) .
C15 H15 1.0000 .
C16 C17 1.528(2) 2_566
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N2 C18 1.496(2) .
N2 H4N 0.877(10) .
N2 H5N 0.885(10) .
N2 H6N 0.886(10) .
C18 C20 1.524(2) .
C18 C19 1.525(2) .
C18 H18 1.0000 .
C19 C20 1.531(2) 2_767
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O5 C21 1.221(3) .
N3 C21 1.355(3) .
N3 C22 1.435(3) .
N3 C23 1.438(3) .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1W H1W 0.837(10) .
O1W H2W 0.839(10) .
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
S2 S1 C1 C6 -20.53(14) . . . .
S2 S1 C1 C2 159.78(11) . . . .
C6 C1 C2 C3 0.8(2) . . . .
S1 C1 C2 C3 -179.55(12) . . . .
C6 C1 C2 C7 -175.13(14) . . . .
S1 C1 C2 C7 4.6(2) . . . .
C1 C2 C3 C4 -1.7(2) . . . .
C7 C2 C3 C4 174.31(15) . . . .
C2 C3 C4 C5 1.3(2) . . . .
C3 C4 C5 C6 0.0(2) . . . .
C4 C5 C6 C1 -0.9(2) . . . .
C2 C1 C6 C5 0.5(2) . . . .
S1 C1 C6 C5 -179.18(12) . . . .
C3 C2 C7 O2 -142.09(16) . . . .
C1 C2 C7 O2 33.7(2) . . . .
C3 C2 C7 O1 35.9(2) . . . .
C1 C2 C7 O1 -148.22(16) . . . .
S1 S2 C8 C13 -20.39(14) . . . .
S1 S2 C8 C9 158.11(12) . . . .
C13 C8 C9 C10 5.7(2) . . . .
S2 C8 C9 C10 -172.77(12) . . . .
C13 C8 C9 C14 -173.40(14) . . . .
S2 C8 C9 C14 8.1(2) . . . .
C8 C9 C10 C11 -2.4(2) . . . .
C14 C9 C10 C11 176.82(15) . . . .
C9 C10 C11 C12 -2.4(3) . . . .
C10 C11 C12 C13 3.7(3) . . . .
C11 C12 C13 C8 -0.3(3) . . . .
C9 C8 C13 C12 -4.5(2) . . . .
S2 C8 C13 C12 174.02(13) . . . .
C10 C9 C14 O3 2.5(2) . . . .
C8 C9 C14 O3 -178.31(15) . . . .
C10 C9 C14 O4 -176.84(14) . . . .
C8 C9 C14 O4 2.3(2) . . . .
N1 C15 C16 C17 176.12(13) . . . 2_566
C17 C15 C16 C17 54.46(19) . . . 2_566
N1 C15 C17 C16 -176.62(13) . . . 2_566
C16 C15 C17 C16 -54.74(19) . . . 2_566
N2 C18 C19 C20 179.16(13) . . . 2_767
C20 C18 C19 C20 56.75(19) . . . 2_767
N2 C18 C20 C19 -178.51(13) . . . 2_767
C19 C18 C20 C19 -56.44(19) . . . 2_767
C22 N3 C21 O5 -0.3(3) . . . .
C23 N3 C21 O5 -175.3(2) . . . .
