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#$Date: 2023-05-11 10:00:18 +0300 (Thu, 11 May 2023) $
#$Revision: 283677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107175.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_8107175
loop_
_publ_author_name
'Mirocki, Artur'
_publ_section_title
;
 Crystal structure of 6,9-diamino-2-ethoxyacridinium 3,5-dinitrobenozate
 --- dimethylsulfoxide --- water (1/1/1), C24H27N5O9S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1515/ncrs-2022-0174
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C24 H27 N5 O9 S'
_chemical_formula_weight         561.56
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.224(4)
_cell_angle_beta                 83.678(4)
_cell_angle_gamma                85.414(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5749(4)
_cell_length_b                   10.0368(5)
_cell_length_c                   17.9111(10)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.004
_cell_measurement_theta_min      3.436
_cell_volume                     1348.05(12)
_computing_cell_refinement       'CrysAlis RED,Version 1.171.36.24 [1]'
_computing_data_collection       'CrysAlis CCD,Version 1.171.36.24 [1]'
_computing_data_reduction        'CrysAlis RED,Version 1.171.36.24 [1]'
_computing_molecular_graphics    'ORTEPII [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      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         3.436
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Version 1.171.36.24 [1], 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0562
_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)+(0.0648P)²+0.4427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             4726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0174_suppl.cif
_cod_data_source_block           7610
_cod_original_cell_volume        1348.04(12)
_cod_database_code               8107175
_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   0.928
_shelx_estimated_absorpt_t_max   0.984
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
O1W O 0.7318(4) 0.1341(2) 0.38546(13) 0.0731(6) Uani 1 1 d . . . . .
H1W H 0.793(4) 0.071(4) 0.3891(18) 0.080(12) Uiso 1 1 d . . . . .
H2W H 0.687(5) 0.135(4) 0.343(2) 0.105(13) Uiso 1 1 d . . . . .
C1 C 0.8596(3) 0.6705(2) 0.44288(12) 0.0406(5) Uani 1 1 d . . . . .
H1A H 0.899496 0.631291 0.397487 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8831(3) 0.8019(2) 0.45149(13) 0.0423(5) Uani 1 1 d . . . . .
C3 C 0.8260(3) 0.8619(2) 0.52019(14) 0.0488(6) Uani 1 1 d . . . . .
H3A H 0.843426 0.951428 0.525687 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7454(3) 0.7899(2) 0.57858(14) 0.0471(6) Uani 1 1 d . . . . .
H4A H 0.707587 0.830287 0.623806 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5242(3) 0.3870(2) 0.68933(13) 0.0450(6) Uani 1 1 d . . . . .
H5A H 0.492404 0.432940 0.733239 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4900(3) 0.2546(2) 0.68768(14) 0.0460(6) Uani 1 1 d . . . . .
C7 C 0.5369(3) 0.1868(2) 0.61980(14) 0.0479(6) Uani 1 1 d . . . . .
H7A H 0.512541 0.097744 0.617645 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6165(3) 0.2498(2) 0.55824(13) 0.0435(6) Uani 1 1 d . . . . .
H8A H 0.645714 0.202972 0.514493 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7419(3) 0.4554(2) 0.49519(12) 0.0369(5) Uani 1 1 d . . . . .
N10 N 0.6365(2) 0.5839(2) 0.62940(12) 0.0427(5) Uani 1 1 d . . . . .
H10A H 0.600(3) 0.621(3) 0.6684(15) 0.046(7) Uiso 1 1 d . . . . .
C11 C 0.7753(3) 0.5937(2) 0.50233(12) 0.0368(5) Uani 1 1 d . . . . .
C12 C 0.7191(3) 0.6539(2) 0.57073(12) 0.0384(5) Uani 1 1 d . . . . .
C13 C 0.6568(3) 0.3857(2) 0.55845(12) 0.0376(5) Uani 1 1 d . . . . .
C14 C 0.6055(3) 0.4530(2) 0.62626(12) 0.0390(5) Uani 1 1 d . . . . .
N15 N 0.7899(3) 0.3967(2) 0.43089(12) 0.0461(5) Uani 1 1 d . . . . .
H15A H 0.765(3) 0.314(3) 0.4262(15) 0.065(9) Uiso 1 1 d . . . . .
H15B H 0.840(3) 0.441(3) 0.3920(16) 0.051(8) Uiso 1 1 d . . . . .
N16 N 0.4102(3) 0.1874(3) 0.74878(15) 0.0650(7) Uani 1 1 d . . . . .
H16A H 0.390(4) 0.228(3) 0.7893(18) 0.078 Uiso 1 1 d . U . . .
H16B H 0.402(4) 0.102(3) 0.7495(17) 0.078 Uiso 1 1 d . U . . .
O17 O 0.9597(2) 0.88627(16) 0.39651(9) 0.0519(4) Uani 1 1 d . . . . .
C18 C 1.0196(3) 0.8305(3) 0.32493(14) 0.0523(6) Uani 1 1 d . . . . .
H18A H 0.921682 0.792703 0.304783 0.063 Uiso 1 1 d R U . . .
H18B H 1.111008 0.759103 0.332091 0.063 Uiso 1 1 d R U . . .
C19 C 1.0909(4) 0.9401(3) 0.27360(17) 0.0769(9) Uani 1 1 d . . . . .
H19A H 1.135541 0.904707 0.225752 0.115 Uiso 1 1 calc R U . . .
H19B H 1.185597 0.977456 0.295143 0.115 Uiso 1 1 calc R U . . .
H19C H 0.997388 1.008646 0.266940 0.115 Uiso 1 1 calc R U . . .
C20 C 0.4250(3) 0.8183(2) 0.87314(13) 0.0489(6) Uani 1 1 d . . . . .
C21 C 0.3201(3) 0.9241(3) 0.90505(15) 0.0550(7) Uani 1 1 d . . . . .
H21A H 0.264189 0.988947 0.875000 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2998(3) 0.9320(3) 0.98266(16) 0.0617(8) Uani 1 1 d . . . . .
C23 C 0.3796(4) 0.8388(3) 1.02930(16) 0.0678(8) Uani 1 1 d . . . . .
H23A H 0.363562 0.845236 1.081267 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4833(4) 0.7364(3) 0.99612(15) 0.0630(7) Uani 1 1 d . . . . .
C25 C 0.5067(4) 0.7241(3) 0.91954(14) 0.0567(7) Uani 1 1 d . . . . .
H25A H 0.577624 0.652328 0.898883 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4524(4) 0.8048(3) 0.78883(14) 0.0559(7) Uani 1 1 d . . . . .
O27 O 0.3892(3) 0.8980(2) 0.74987(11) 0.0800(6) Uani 1 1 d . . . . .
O28 O 0.5351(3) 0.7005(2) 0.76663(10) 0.0846(7) Uani 1 1 d . . . . .
N29 N 0.1918(4) 1.0471(3) 1.0164(2) 0.0857(9) Uani 1 1 d . . . . .
O30 O 0.1335(4) 1.1341(3) 0.97468(18) 0.1085(9) Uani 1 1 d . . . . .
O31 O 0.1675(4) 1.0493(3) 1.08421(16) 0.1292(11) Uani 1 1 d . . . . .
N32 N 0.5765(5) 0.6351(3) 1.04375(16) 0.0856(8) Uani 1 1 d . . . . .
O33 O 0.6839(4) 0.5532(3) 1.01343(16) 0.1097(9) Uani 1 1 d . . . . .
O34 O 0.5397(5) 0.6401(3) 1.11118(15) 0.1347(11) Uani 1 1 d . . . . .
S35 S 0.91775(19) 0.48519(17) 0.21541(8) 0.0899(7) Uani 0.635(3) 1 d . . P A 1
S35A S 1.0676(3) 0.4653(2) 0.21896(14) 0.0777(10) Uiso 0.365(3) 1 d . . P A 2
O36 O 0.9633(4) 0.5044(3) 0.29074(13) 0.1162(9) Uani 1 1 d . . . . .
C37 C 1.0633(11) 0.5732(7) 0.1553(3) 0.215(4) Uani 1 1 d . . . . .
H37A H 1.038831 0.667222 0.162712 0.323 Uiso 1 1 calc R U . A 1
H37B H 1.049005 0.554808 0.104265 0.323 Uiso 1 1 calc R U . A 1
H37C H 1.183293 0.546662 0.165257 0.323 Uiso 1 1 calc R U . A 1
C38 C 0.9980(8) 0.3198(5) 0.1953(4) 0.182(3) Uani 1 1 d . . . . .
H38A H 1.006934 0.308948 0.142027 0.274 Uiso 1 1 calc R U . A 1
H38B H 0.917494 0.258810 0.220362 0.274 Uiso 1 1 calc R U . A 1
H38C H 1.113454 0.301585 0.212543 0.274 Uiso 1 1 calc R U . A 1
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'
S S 0.1246 0.1234 '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
H1W O1W H2W 109(3) . .
C2 C1 C11 120.4(2) . .
C2 C1 H1A 119.8 . .
C11 C1 H1A 119.8 . .
C1 C2 O17 125.0(2) . .
C1 C2 C3 120.4(2) . .
O17 C2 C3 114.6(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C12 120.1(2) . .
C3 C4 H4A 119.9 . .
C12 C4 H4A 119.9 . .
C6 C5 C14 120.9(2) . .
C6 C5 H5A 119.5 . .
C14 C5 H5A 119.5 . .
N16 C6 C5 122.1(2) . .
N16 C6 C7 119.2(2) . .
C5 C6 C7 118.7(2) . .
C8 C7 C6 120.9(2) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C7 C8 C13 121.9(2) . .
C7 C8 H8A 119.1 . .
C13 C8 H8A 119.1 . .
N15 C9 C13 121.5(2) . .
N15 C9 C11 120.0(2) . .
C13 C9 C11 118.49(19) . .
C14 N10 C12 122.9(2) . .
C14 N10 H10A 117.3(18) . .
C12 N10 H10A 119.8(18) . .
C12 C11 C1 118.9(2) . .
C12 C11 C9 118.5(2) . .
C1 C11 C9 122.52(19) . .
N10 C12 C11 120.9(2) . .
N10 C12 C4 119.3(2) . .
C11 C12 C4 119.7(2) . .
C14 C13 C8 116.5(2) . .
C14 C13 C9 119.8(2) . .
C8 C13 C9 123.68(19) . .
N10 C14 C5 119.6(2) . .
N10 C14 C13 119.3(2) . .
C5 C14 C13 121.0(2) . .
C9 N15 H15A 119.6(18) . .
C9 N15 H15B 120.8(17) . .
H15A N15 H15B 119(3) . .
C6 N16 H16A 118(2) . .
C6 N16 H16B 122(2) . .
H16A N16 H16B 119(3) . .
C2 O17 C18 117.04(18) . .
O17 C18 C19 107.8(2) . .
O17 C18 H18A 110.1 . .
C19 C18 H18A 110.9 . .
O17 C18 H18B 108.5 . .
C19 C18 H18B 111.3 . .
H18A C18 H18B 108.2 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 119.0(2) . .
C21 C20 C26 121.2(2) . .
C25 C20 C26 119.8(2) . .
C20 C21 C22 118.9(3) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
C23 C22 C21 122.7(2) . .
C23 C22 N29 118.6(3) . .
C21 C22 N29 118.7(3) . .
C24 C23 C22 117.0(3) . .
C24 C23 H23A 121.5 . .
C22 C23 H23A 121.5 . .
C23 C24 C25 122.3(3) . .
C23 C24 N32 119.2(3) . .
C25 C24 N32 118.4(3) . .
C24 C25 C20 120.1(3) . .
C24 C25 H25A 119.9 . .
C20 C25 H25A 119.9 . .
O28 C26 O27 127.2(2) . .
O28 C26 C20 115.8(2) . .
O27 C26 C20 116.9(2) . .
O31 N29 O30 123.8(3) . .
O31 N29 C22 118.1(4) . .
O30 N29 C22 118.1(3) . .
O34 N32 O33 124.3(3) . .
O34 N32 C24 117.1(3) . .
O33 N32 C24 118.6(3) . .
O36 S35 C37 106.0(3) . .
O36 S35 C38 105.1(3) . .
C37 S35 C38 100.6(3) . .
O36 S35A C37 114.5(3) . .
O36 S35A C38 107.8(3) . .
C37 S35A C38 112.7(4) . .
S35 C37 H37A 109.5 . .
S35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
S35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
S35 C38 H38A 109.5 . .
S35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
S35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1W 0.76(3) .
O1W H2W 0.87(4) .
C1 C2 1.363(3) .
C1 C11 1.409(3) .
C1 H1A 0.9300 .
C2 O17 1.377(3) .
C2 C3 1.406(3) .
C3 C4 1.358(3) .
C3 H3A 0.9300 .
C4 C12 1.411(3) .
C4 H4A 0.9300 .
C5 C6 1.376(3) .
C5 C14 1.391(3) .
C5 H5A 0.9300 .
C6 N16 1.366(3) .
C6 C7 1.419(3) .
C7 C8 1.352(3) .
C7 H7A 0.9300 .
C8 C13 1.422(3) .
C8 H8A 0.9300 .
C9 N15 1.321(3) .
C9 C13 1.422(3) .
C9 C11 1.444(3) .
N10 C14 1.357(3) .
N10 C12 1.358(3) .
N10 H10A 0.82(3) .
C11 C12 1.401(3) .
C13 C14 1.420(3) .
N15 H15A 0.88(3) .
N15 H15B 0.88(3) .
N16 H16A 0.84(3) .
N16 H16B 0.87(3) .
O17 C18 1.437(3) .
C18 C19 1.495(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.382(3) .
C20 C25 1.382(4) .
C20 C26 1.513(3) .
C21 C22 1.387(4) .
C21 H21A 0.9300 .
C22 C23 1.373(4) .
C22 N29 1.476(4) .
C23 C24 1.361(4) .
C23 H23A 0.9300 .
C24 C25 1.374(4) .
C24 N32 1.481(4) .
C25 H25A 0.9300 .
C26 O28 1.235(3) .
C26 O27 1.238(3) .
N29 O31 1.209(4) .
N29 O30 1.210(4) .
N32 O34 1.212(4) .
N32 O33 1.213(4) .
S35 O36 1.454(3) .
S35 C37 1.720(6) .
S35 C38 1.761(5) .
S35A O36 1.486(3) .
S35A C37 1.535(6) .
S35A C38 1.680(5) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 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
C11 C1 C2 O17 -178.36(19) . . . .
C11 C1 C2 C3 1.0(3) . . . .
C1 C2 C3 C4 -0.5(3) . . . .
O17 C2 C3 C4 178.9(2) . . . .
C2 C3 C4 C12 0.2(3) . . . .
C14 C5 C6 N16 -180.0(2) . . . .
C14 C5 C6 C7 -1.0(3) . . . .
N16 C6 C7 C8 -179.8(2) . . . .
C5 C6 C7 C8 1.2(3) . . . .
C6 C7 C8 C13 0.0(3) . . . .
C2 C1 C11 C12 -1.2(3) . . . .
C2 C1 C11 C9 177.87(19) . . . .
N15 C9 C11 C12 178.56(18) . . . .
C13 C9 C11 C12 -1.3(3) . . . .
N15 C9 C11 C1 -0.5(3) . . . .
C13 C9 C11 C1 179.66(17) . . . .
C14 N10 C12 C11 0.9(3) . . . .
C14 N10 C12 C4 179.73(19) . . . .
C1 C11 C12 N10 179.68(18) . . . .
C9 C11 C12 N10 0.6(3) . . . .
C1 C11 C12 C4 0.8(3) . . . .
C9 C11 C12 C4 -178.21(19) . . . .
C3 C4 C12 N10 -179.3(2) . . . .
C3 C4 C12 C11 -0.4(3) . . . .
C7 C8 C13 C14 -1.4(3) . . . .
C7 C8 C13 C9 179.4(2) . . . .
N15 C9 C13 C14 -179.28(19) . . . .
C11 C9 C13 C14 0.6(3) . . . .
N15 C9 C13 C8 0.0(3) . . . .
C11 C9 C13 C8 179.83(18) . . . .
C12 N10 C14 C5 178.37(19) . . . .
C12 N10 C14 C13 -1.6(3) . . . .
C6 C5 C14 N10 179.6(2) . . . .
C6 C5 C14 C13 -0.4(3) . . . .
C8 C13 C14 N10 -178.43(18) . . . .
C9 C13 C14 N10 0.9(3) . . . .
C8 C13 C14 C5 1.6(3) . . . .
C9 C13 C14 C5 -179.15(18) . . . .
C1 C2 O17 C18 -0.2(3) . . . .
C3 C2 O17 C18 -179.60(19) . . . .
C2 O17 C18 C19 177.8(2) . . . .
C25 C20 C21 C22 -0.3(4) . . . .
C26 C20 C21 C22 -179.8(2) . . . .
C20 C21 C22 C23 0.0(4) . . . .
C20 C21 C22 N29 178.3(2) . . . .
C21 C22 C23 C24 0.6(4) . . . .
N29 C22 C23 C24 -177.8(3) . . . .
C22 C23 C24 C25 -0.9(4) . . . .
C22 C23 C24 N32 178.3(3) . . . .
C23 C24 C25 C20 0.6(4) . . . .
N32 C24 C25 C20 -178.6(2) . . . .
C21 C20 C25 C24 0.0(4) . . . .
C26 C20 C25 C24 179.6(2) . . . .
C21 C20 C26 O28 -173.7(3) . . . .
C25 C20 C26 O28 6.7(4) . . . .
C21 C20 C26 O27 5.8(4) . . . .
C25 C20 C26 O27 -173.7(3) . . . .
C23 C22 N29 O31 -5.4(4) . . . .
C21 C22 N29 O31 176.2(3) . . . .
C23 C22 N29 O30 174.3(3) . . . .
C21 C22 N29 O30 -4.1(4) . . . .
C23 C24 N32 O34 8.1(5) . . . .
C25 C24 N32 O34 -172.7(3) . . . .
C23 C24 N32 O33 -171.8(3) . . . .
C25 C24 N32 O33 7.4(5) . . . .
