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#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106528.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_8106528
loop_
_publ_author_name
'El-Hiti, Gamal A.'
'Smith, Keith'
'Alamri, Mesfer'
'Morris, Ceri A.'
'Kariuki, Benson M.'
'Kille, Peter'
_publ_section_title
;
 Crystal structure of 2-(bis(4-methoxyphenyl)amino)-2-oxoacetic acid,
 C16H15NO5
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               335
_journal_paper_doi               10.1515/ncrs-2016-0325
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C16 H15 N O5'
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.360(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7689(5)
_cell_length_b                   45.219(3)
_cell_length_c                   10.1102(6)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.9910
_cell_measurement_theta_min      3.7920
_cell_volume                     3033.9(4)
_computing_cell_refinement       'CrysAlis PRO [18]'
_computing_data_collection       'CrysAlis PRO [18]'
_computing_data_reduction        'CrysAlis PRO [18]'
_computing_molecular_graphics    'ORTEP-3 for Windows [20]'
_computing_publication_material  'WinGX [20] and CHEMDRAW Ultra [21]'
_computing_structure_refinement  'SHELXS2013 [19]'
_computing_structure_solution    'SHELXS2013 [19]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15585
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.958
_diffrn_reflns_theta_min         3.354
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0594
_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)+(0.0429P)²+1.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3929
_reflns_number_total             6846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0325_suppl.cif
_cod_data_source_block           ks1601b
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H30 N2 O10'
_cod_original_formula_weight         602.58
_cod_original_formula_moiety         'C32 H30 N2 O10'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106528
_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   0.971
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C -0.3411(7) 0.26406(10) -0.1012(4) 0.1293(17) Uani 1 1 d . . . . .
H1A H -0.4716 0.2549 -0.1178 0.194 Uiso 1 1 calc R U . . .
H1B H -0.3171 0.2728 -0.1831 0.194 Uiso 1 1 calc R U . . .
H1C H -0.3359 0.2791 -0.0336 0.194 Uiso 1 1 calc R U . . .
C2 C -0.2196(4) 0.22459(6) 0.0489(3) 0.0588(7) Uani 1 1 d . . . . .
C3 C -0.0928(4) 0.20057(6) 0.0757(3) 0.0633(7) Uani 1 1 d . . . . .
H3 H 0.0066 0.1975 0.0254 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1137(4) 0.18125(6) 0.1767(3) 0.0610(7) Uani 1 1 d . . . . .
H4 H -0.0282 0.1650 0.1943 0.073 Uiso 1 1 calc R U . . .
C5 C -0.2587(4) 0.18557(5) 0.2517(2) 0.0477(6) Uani 1 1 d . . . . .
C6 C -0.3827(5) 0.20947(7) 0.2264(3) 0.0724(9) Uani 1 1 d . . . . .
H6 H -0.4807 0.2126 0.2777 0.087 Uiso 1 1 calc R U . . .
C7 C -0.3637(5) 0.22914(7) 0.1245(3) 0.0789(9) Uani 1 1 d . . . . .
H7 H -0.4489 0.2454 0.1076 0.095 Uiso 1 1 calc R U . . .
C8 C -0.3962(4) 0.14275(6) 0.3527(2) 0.0507(6) Uani 1 1 d . . . . .
C9 C -0.5151(4) 0.13514(6) 0.2117(3) 0.0504(6) Uani 1 1 d . . . . .
C10 C -0.1313(4) 0.17106(5) 0.4890(2) 0.0496(6) Uani 1 1 d . . . . .
C11 C 0.0482(4) 0.15607(6) 0.5151(2) 0.0576(7) Uani 1 1 d . . . . .
H11 H 0.0779 0.1424 0.4531 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1853(4) 0.16125(6) 0.6335(3) 0.0629(7) Uani 1 1 d . . . . .
H12 H 0.3077 0.1512 0.6510 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1395(4) 0.18131(6) 0.7255(3) 0.0596(7) Uani 1 1 d . . . . .
C14 C -0.0412(5) 0.19644(6) 0.6983(3) 0.0633(7) Uani 1 1 d . . . . .
H14 H -0.0713 0.2101 0.7601 0.076 Uiso 1 1 calc R U . . .
C15 C -0.1772(4) 0.19128(6) 0.5798(3) 0.0595(7) Uani 1 1 d . . . . .
H15 H -0.2992 0.2014 0.5616 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4445(5) 0.17124(8) 0.8805(3) 0.0927(11) Uani 1 1 d . . . . .
H16A H 0.4118 0.1506 0.8745 0.139 Uiso 1 1 calc R U . . .
H16B H 0.5101 0.1759 0.9711 0.139 Uiso 1 1 calc R U . . .
H16C H 0.5328 0.1758 0.8198 0.139 Uiso 1 1 calc R U . . .
C17 C 1.5746(4) 0.04762(7) 1.5043(3) 0.0717(8) Uani 1 1 d . . . . .
H17A H 1.5792 0.0303 1.4501 0.108 Uiso 1 1 calc R U . . .
H17B H 1.6307 0.0431 1.5969 0.108 Uiso 1 1 calc R U . . .
H17C H 1.6512 0.0632 1.4738 0.108 Uiso 1 1 calc R U . . .
C18 C 1.2664(4) 0.06381(5) 1.3672(2) 0.0468(6) Uani 1 1 d . . . . .
C19 C 1.0705(4) 0.07341(6) 1.3597(2) 0.0559(7) Uani 1 1 d . . . . .
H19 H 1.0193 0.0753 1.4382 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9504(4) 0.08026(6) 1.2369(2) 0.0530(6) Uani 1 1 d . . . . .
H20 H 0.8183 0.0865 1.2321 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0281(3) 0.07777(5) 1.1210(2) 0.0438(6) Uani 1 1 d . . . . .
C22 C 1.2232(4) 0.06868(6) 1.1283(2) 0.0495(6) Uani 1 1 d . . . . .
H22 H 1.2750 0.0673 1.0499 0.059 Uiso 1 1 calc R U . . .
C23 C 1.3439(4) 0.06157(5) 1.2515(2) 0.0492(6) Uani 1 1 d . . . . .
H23 H 1.4760 0.0553 1.2559 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9527(4) 0.10634(6) 0.9154(2) 0.0491(6) Uani 1 1 d . . . . .
C25 C 0.8737(4) 0.10531(6) 0.7623(3) 0.0488(6) Uani 1 1 d . . . . .
C26 C 0.7450(4) 0.06341(5) 0.9352(2) 0.0447(6) Uani 1 1 d . . . . .
C27 C 0.5572(4) 0.07366(5) 0.8752(2) 0.0464(6) Uani 1 1 d . . . . .
H27 H 0.5301 0.0938 0.8743 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4071(4) 0.05394(6) 0.8158(2) 0.0479(6) Uani 1 1 d . . . . .
H28 H 0.2812 0.0609 0.7734 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4473(4) 0.02426(6) 0.8205(2) 0.0534(6) Uani 1 1 d . . . . .
C30 C 0.6336(5) 0.01386(6) 0.8850(3) 0.0669(8) Uani 1 1 d . . . . .
H30 H 0.6587 -0.0064 0.8902 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7824(4) 0.03356(6) 0.9415(3) 0.0611(7) Uani 1 1 d . . . . .
H31 H 0.9082 0.0266 0.9840 0.073 Uiso 1 1 calc R U . . .
C32 C 0.1202(5) 0.01179(8) 0.6948(3) 0.0854(10) Uani 1 1 d . . . . .
H32A H 0.0535 0.0228 0.7545 0.128 Uiso 1 1 calc R U . . .
H32B H 0.0413 -0.0053 0.6625 0.128 Uiso 1 1 calc R U . . .
H32C H 0.1352 0.0240 0.6199 0.128 Uiso 1 1 calc R U . . .
N1 N -0.2704(3) 0.16589(4) 0.36323(18) 0.0505(5) Uani 1 1 d . . . . .
N2 N 0.9048(3) 0.08383(4) 0.98912(18) 0.0459(5) Uani 1 1 d . . . . .
O1 O -0.1911(3) 0.24238(5) -0.0555(2) 0.0811(6) Uani 1 1 d . . . . .
O2 O -0.4126(3) 0.12640(4) 0.44724(18) 0.0705(6) Uani 1 1 d . . . . .
O3 O -0.4355(3) 0.12352(4) 0.13022(19) 0.0643(5) Uani 1 1 d . . . . .
O4 O -0.7058(3) 0.14160(5) 0.19761(19) 0.0697(6) Uani 1 1 d . . . . .
H4A H -0.7670 0.1352 0.1252 0.104 Uiso 1 1 calc R U . . .
O5 O 0.2642(3) 0.18820(4) 0.84500(18) 0.0779(6) Uani 1 1 d . . . . .
O6 O 1.3709(3) 0.05689(4) 1.49270(16) 0.0650(5) Uani 1 1 d . . . . .
O7 O 1.0729(3) 0.12622(4) 0.95845(17) 0.0637(5) Uani 1 1 d . . . . .
O8 O 0.9437(3) 0.08823(4) 0.69383(18) 0.0676(5) Uani 1 1 d . . . . .
O9 O 0.7391(3) 0.12582(4) 0.71870(17) 0.0618(5) Uani 1 1 d . . . . .
H9 H 0.7056 0.1247 0.6364 0.093 Uiso 1 1 calc R U . . .
O10 O 0.3128(3) 0.00274(4) 0.7653(2) 0.0750(6) Uani 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
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 O1 124.5(2) . .
C7 C2 C3 119.6(3) . .
O1 C2 C3 115.9(2) . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.8(2) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 119.5(2) . .
C6 C5 N1 120.5(2) . .
C4 C5 N1 119.9(2) . .
C5 C6 C7 120.4(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C2 C7 C6 119.9(3) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O2 C8 N1 124.1(2) . .
O2 C8 C9 118.5(2) . .
N1 C8 C9 117.3(2) . .
O3 C9 O4 126.6(2) . .
O3 C9 C8 121.1(2) . .
O4 C9 C8 112.3(2) . .
C11 C10 C15 120.6(2) . .
C11 C10 N1 119.3(2) . .
C15 C10 N1 120.1(2) . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 119.6(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O5 C13 C12 124.4(3) . .
O5 C13 C14 115.5(3) . .
C12 C13 C14 120.0(2) . .
C15 C14 C13 120.1(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C10 C15 C14 119.5(3) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
O5 C16 H16A 109.5 . .
O5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C17 H17A 109.5 . .
O6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 C23 124.0(2) . .
O6 C18 C19 116.1(2) . .
C23 C18 C19 119.9(2) . .
C20 C19 C18 120.5(2) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.4(2) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 120.2(2) . .
C22 C21 N2 118.7(2) . .
C20 C21 N2 121.1(2) . .
C21 C22 C23 120.6(2) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C18 C23 C22 119.4(2) . .
C18 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
O7 C24 N2 125.0(2) . .
O7 C24 C25 116.9(2) . .
N2 C24 C25 117.6(2) . .
O8 C25 O9 126.1(2) . .
O8 C25 C24 120.3(2) . .
O9 C25 C24 113.4(2) . .
C31 C26 C27 119.8(2) . .
C31 C26 N2 119.6(2) . .
C27 C26 N2 120.6(2) . .
C26 C27 C28 120.4(2) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 119.3(2) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 O10 124.7(2) . .
C28 C29 C30 120.4(2) . .
O10 C29 C30 114.9(2) . .
C31 C30 C29 119.9(3) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C26 C31 C30 120.1(3) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
O10 C32 H32A 109.5 . .
O10 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O10 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C8 N1 C10 119.34(19) . .
C8 N1 C5 123.27(19) . .
C10 N1 C5 117.31(19) . .
C24 N2 C26 121.43(19) . .
C24 N2 C21 119.73(19) . .
C26 N2 C21 118.53(18) . .
C2 O1 C1 117.0(3) . .
C9 O4 H4A 109.5 . .
C13 O5 C16 116.7(2) . .
C18 O6 C17 117.48(19) . .
C25 O9 H9 109.5 . .
C29 O10 C32 118.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.422(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.368(4) .
C2 O1 1.371(3) .
C2 C3 1.378(4) .
C3 C4 1.372(4) .
C3 H3 0.9300 .
C4 C5 1.368(3) .
C4 H4 0.9300 .
C5 C6 1.361(3) .
C5 N1 1.451(3) .
C6 C7 1.386(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O2 1.230(3) .
C8 N1 1.340(3) .
C8 C9 1.532(3) .
C9 O3 1.192(3) .
C9 O4 1.304(3) .
C10 C11 1.371(4) .
C10 C15 1.374(4) .
C10 N1 1.445(3) .
C11 C12 1.383(3) .
C11 H11 0.9300 .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 O5 1.367(3) .
C13 C14 1.381(4) .
C14 C15 1.379(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O5 1.426(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O6 1.423(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O6 1.362(3) .
C18 C23 1.377(3) .
C18 C19 1.383(3) .
C19 C20 1.379(3) .
C19 H19 0.9300 .
C20 C21 1.380(3) .
C20 H20 0.9300 .
C21 C22 1.371(3) .
C21 N2 1.453(3) .
C22 C23 1.386(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O7 1.233(3) .
C24 N2 1.339(3) .
C24 C25 1.535(3) .
C25 O8 1.196(3) .
C25 O9 1.314(3) .
C26 C31 1.372(3) .
C26 C27 1.377(3) .
C26 N2 1.445(3) .
C27 C28 1.395(3) .
C27 H27 0.9300 .
C28 C29 1.368(3) .
C28 H28 0.9300 .
C29 O10 1.374(3) .
C29 C30 1.383(4) .
C30 C31 1.381(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O10 1.418(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O4 H4A 0.8200 .
O9 H9 0.8200 .
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
O4 H4A O7 0.82 1.86 2.673(2) 171.0 1_354
O9 H9 O2 0.82 1.92 2.734(2) 169.9 1_655
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
C7 C2 C3 C4 0.8(4) . . . .
O1 C2 C3 C4 -178.6(3) . . . .
C2 C3 C4 C5 -0.2(4) . . . .
C3 C4 C5 C6 -0.5(4) . . . .
C3 C4 C5 N1 -176.3(2) . . . .
C4 C5 C6 C7 0.6(5) . . . .
N1 C5 C6 C7 176.4(3) . . . .
O1 C2 C7 C6 178.7(3) . . . .
C3 C2 C7 C6 -0.7(5) . . . .
C5 C6 C7 C2 0.0(5) . . . .
O2 C8 C9 O3 -101.4(3) . . . .
N1 C8 C9 O3 74.5(3) . . . .
O2 C8 C9 O4 75.8(3) . . . .
N1 C8 C9 O4 -108.4(3) . . . .
C15 C10 C11 C12 -0.1(4) . . . .
N1 C10 C11 C12 178.5(2) . . . .
C10 C11 C12 C13 0.6(4) . . . .
C11 C12 C13 O5 -179.6(2) . . . .
C11 C12 C13 C14 -0.9(4) . . . .
O5 C13 C14 C15 179.5(2) . . . .
C12 C13 C14 C15 0.7(4) . . . .
C11 C10 C15 C14 -0.1(4) . . . .
N1 C10 C15 C14 -178.7(2) . . . .
C13 C14 C15 C10 -0.2(4) . . . .
O6 C18 C19 C20 -178.4(2) . . . .
C23 C18 C19 C20 1.2(4) . . . .
C18 C19 C20 C21 -0.7(4) . . . .
C19 C20 C21 C22 -0.3(4) . . . .
C19 C20 C21 N2 178.0(2) . . . .
C20 C21 C22 C23 0.8(4) . . . .
N2 C21 C22 C23 -177.5(2) . . . .
O6 C18 C23 C22 178.9(2) . . . .
C19 C18 C23 C22 -0.7(4) . . . .
C21 C22 C23 C18 -0.2(4) . . . .
O7 C24 C25 O8 100.3(3) . . . .
N2 C24 C25 O8 -72.1(3) . . . .
O7 C24 C25 O9 -75.1(3) . . . .
N2 C24 C25 O9 112.5(3) . . . .
C31 C26 C27 C28 -2.7(3) . . . .
N2 C26 C27 C28 176.0(2) . . . .
C26 C27 C28 C29 1.5(3) . . . .
C27 C28 C29 O10 -179.7(2) . . . .
C27 C28 C29 C30 0.8(4) . . . .
C28 C29 C30 C31 -1.9(4) . . . .
O10 C29 C30 C31 178.5(3) . . . .
C27 C26 C31 C30 1.6(4) . . . .
N2 C26 C31 C30 -177.1(2) . . . .
C29 C30 C31 C26 0.7(4) . . . .
O2 C8 N1 C10 5.6(4) . . . .
C9 C8 N1 C10 -170.0(2) . . . .
O2 C8 N1 C5 -177.6(2) . . . .
C9 C8 N1 C5 6.8(4) . . . .
C11 C10 N1 C8 83.6(3) . . . .
C15 C10 N1 C8 -97.8(3) . . . .
C11 C10 N1 C5 -93.4(3) . . . .
C15 C10 N1 C5 85.2(3) . . . .
C6 C5 N1 C8 87.5(3) . . . .
C4 C5 N1 C8 -96.7(3) . . . .
C6 C5 N1 C10 -95.7(3) . . . .
C4 C5 N1 C10 80.1(3) . . . .
O7 C24 N2 C26 172.5(2) . . . .
C25 C24 N2 C26 -15.7(3) . . . .
O7 C24 N2 C21 -14.0(4) . . . .
C25 C24 N2 C21 157.8(2) . . . .
C31 C26 N2 C24 127.7(3) . . . .
C27 C26 N2 C24 -51.0(3) . . . .
C31 C26 N2 C21 -45.9(3) . . . .
C27 C26 N2 C21 135.4(2) . . . .
C22 C21 N2 C24 -65.5(3) . . . .
C20 C21 N2 C24 116.3(3) . . . .
C22 C21 N2 C26 108.2(3) . . . .
C20 C21 N2 C26 -70.0(3) . . . .
C7 C2 O1 C1 -10.4(5) . . . .
C3 C2 O1 C1 169.0(3) . . . .
C12 C13 O5 C16 -6.1(4) . . . .
C14 C13 O5 C16 175.1(3) . . . .
C23 C18 O6 C17 1.9(4) . . . .
C19 C18 O6 C17 -178.5(2) . . . .
C28 C29 O10 C32 1.9(4) . . . .
C30 C29 O10 C32 -178.5(3) . . . .
