#------------------------------------------------------------------------------
#$Date: 2023-04-05 19:01:25 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312055
loop_
_publ_author_name
'Yennawar, Hemant P.'
'Sigmon, Anna'
'Margulis, Eleanora'
_publ_section_title
;
 Crystal structures of three newly synthesized flavanone hydrazones.
;
_journal_coeditor_code           JY2026
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              236
_journal_page_last               240
_journal_paper_doi               10.1107/S2056989023001184
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C27 H22 N2 O5, C4 H8 O2'
_chemical_formula_moiety         'C27 H22 N2 O5, C4 H8 O2'
_chemical_formula_sum            'C31 H30 N2 O7'
_chemical_formula_weight         542.57
_chemical_name_systematic
'(+-,E)-N'-[5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]-2-(naphthalen-1-yl)acetohydrazide ethyl acetate monosolvate'
_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
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku OD, GUI svn.r6214)
;
_cell_angle_alpha                94.413(5)
_cell_angle_beta                 95.172(4)
_cell_angle_gamma                111.561(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2210(5)
_cell_length_b                   12.1902(8)
_cell_length_c                   13.4982(7)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2410
_cell_measurement_theta_min      3.2760
_cell_volume                     1395.40(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL 2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve 1.3-ac4 (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.941
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.247
_refine_ls_extinction_coef       0.0043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0615
_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)+(0.1145P)²+0.0876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                3477
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jy2026sup1.cif
_cod_data_source_block           I
_cod_database_code               2312055
_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   0.915
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.6529(2) 0.67088(14) 0.64906(14) 0.0691(5) Uani d 1 . .
O O2 0.3755(3) 0.32732(16) 0.78886(14) 0.0732(6) Uani d 1 . .
H H2 0.357223 0.255910 0.784880 0.110 Uiso calc 1 . .
O O3 0.6861(2) 0.29835(14) 0.53395(12) 0.0587(5) Uani d 1 . .
H H3 0.734294 0.337833 0.492432 0.088 Uiso calc 1 . .
O O4 0.8931(2) 1.22094(14) 0.63511(15) 0.0699(5) Uani d 1 . .
H H4 0.820055 1.232642 0.604745 0.105 Uiso calc 1 . .
O O5 0.9167(2) 0.35560(15) 0.32740(13) 0.0676(5) Uani d 1 . .
N N1 0.8079(2) 0.48109(16) 0.44746(14) 0.0523(5) Uani d 1 . .
N N2 0.8883(2) 0.52798(17) 0.37020(14) 0.0559(5) Uani d 1 . .
H H2A 0.907953 0.600522 0.359940 0.067 Uiso calc 1 . .
C C1 0.7675(3) 0.54747(19) 0.50946(17) 0.0504(5) Uani d 1 . .
C C2 0.6743(3) 0.48816(19) 0.58533(16) 0.0495(5) Uani d 1 . .
C C3 0.6336(3) 0.36660(19) 0.59418(17) 0.0497(5) Uani d 1 . .
C C4 0.5359(3) 0.3116(2) 0.66263(17) 0.0556(6) Uani d 1 . .
H H4A 0.510446 0.231204 0.667796 0.067 Uiso calc 1 . .
C C5 0.4763(3) 0.3773(2) 0.72333(18) 0.0561(6) Uani d 1 . .
C C6 0.5177(3) 0.4979(2) 0.71828(19) 0.0616(7) Uani d 1 . .
H H6 0.478794 0.541832 0.760104 0.074 Uiso calc 1 . .
C C7 0.6165(3) 0.5524(2) 0.65115(18) 0.0547(6) Uani d 1 . .
C C8 0.7937(4) 0.7331(2) 0.6102(2) 0.0692(8) Uani d 1 . .
H H8 0.879916 0.729332 0.656079 0.083 Uiso calc 1 . .
C C9 0.8033(3) 0.6775(2) 0.50939(17) 0.0562(6) Uani d 1 . .
H H9A 0.729095 0.689158 0.459701 0.067 Uiso calc 1 . .
H H9B 0.908012 0.716126 0.491192 0.067 Uiso calc 1 . .
C C10 0.8150(4) 0.8617(2) 0.6144(2) 0.0618(7) Uani d 1 . .
C C11A 0.941(4) 0.942(2) 0.6829(18) 0.057(4) Uani d 0.29(3) A 1
H H11A 1.009448 0.917739 0.721640 0.068 Uiso calc 0.29(3) A 1
C C11B 0.9501(17) 0.9468(11) 0.6569(10) 0.075(3) Uani d 0.71(3) A 2
H H11B 1.029305 0.923893 0.684204 0.090 Uiso calc 0.71(3) A 2
C C12A 0.957(3) 1.061(2) 0.6892(16) 0.054(4) Uani d 0.29(3) A 1
H H12A 1.032911 1.115939 0.737333 0.065 Uiso calc 0.29(3) A 1
C C12B 0.9790(14) 1.0664(10) 0.6628(10) 0.073(3) Uani d 0.71(3) A 2
H H12B 1.075991 1.122273 0.691794 0.088 Uiso calc 0.71(3) A 2
C C13 0.8629(3) 1.1015(2) 0.62542(18) 0.0552(6) Uani d 1 . .
C C14A 0.754(3) 1.017(2) 0.561(2) 0.063(6) Uani d 0.29(3) A 1
H H14A 0.716016 1.036696 0.501339 0.076 Uiso calc 0.29(3) A 1
C C14B 0.7203(11) 1.0200(8) 0.5770(8) 0.0591(17) Uani d 0.71(3) A 2
H H14B 0.637252 1.042150 0.555969 0.071 Uiso calc 0.71(3) A 2
C C15A 0.696(4) 0.897(3) 0.583(2) 0.060(5) Uani d 0.29(3) A 1
H H15A 0.590208 0.848653 0.577167 0.072 Uiso calc 0.29(3) A 1
C C15B 0.7098(16) 0.8998(12) 0.5617(11) 0.074(3) Uani d 0.71(3) A 2
H H15B 0.630181 0.845746 0.515181 0.089 Uiso calc 0.71(3) A 2
C C16 0.9357(3) 0.4563(2) 0.31054(17) 0.0557(6) Uani d 1 . .
C C17 1.0111(3) 0.5114(2) 0.22271(18) 0.0657(7) Uani d 1 . .
H H17A 1.113605 0.506219 0.223075 0.079 Uiso calc 1 . .
H H17B 1.025891 0.594748 0.228703 0.079 Uiso calc 1 . .
C C18 0.9101(3) 0.4491(2) 0.12479(18) 0.0599(6) Uani d 1 . .
C C19 0.8009(4) 0.4899(3) 0.0847(2) 0.0792(9) Uani d 1 . .
H H19 0.787197 0.554213 0.118333 0.095 Uiso calc 1 . .
C C20 0.7074(4) 0.4338(4) -0.0093(3) 0.0987(12) Uani d 1 . .
H H20 0.632133 0.460805 -0.036553 0.118 Uiso calc 1 . .
C C21 0.7296(5) 0.3416(4) -0.0578(3) 0.0965(11) Uani d 1 . .
H H21 0.669012 0.306306 -0.118958 0.116 Uiso calc 1 . .
C C22 0.8380(4) 0.2977(3) -0.0206(2) 0.0786(9) Uani d 1 . .
C C23 0.9276(3) 0.3499(2) 0.07340(18) 0.0619(7) Uani d 1 . .
C C24 1.0342(4) 0.3000(3) 0.1086(2) 0.0826(9) Uani d 1 . .
H H24 1.094272 0.331436 0.170610 0.099 Uiso calc 1 . .
C C25 1.0540(6) 0.2075(4) 0.0561(3) 0.1191(15) Uani d 1 . .
H H25 1.125586 0.176640 0.082417 0.143 Uiso calc 1 . .
C C26 0.9669(7) 0.1600(4) -0.0366(4) 0.1339(18) Uani d 1 . .
H H26 0.982094 0.098063 -0.073114 0.161 Uiso calc 1 . .
C C27 0.8617(5) 0.2017(4) -0.0744(3) 0.1051(13) Uani d 1 . .
H H27 0.803198 0.167824 -0.136491 0.126 Uiso calc 1 . .
O O6 0.3415(3) 0.09561(19) 0.78449(17) 0.0915(7) Uani d 1 . .
O O7 0.3890(3) -0.04819(19) 0.85469(17) 0.0935(7) Uani d 1 . .
C C28 0.3659(5) 0.1020(3) 0.9623(3) 0.1020(12) Uani d 1 . .
H H28A 0.358033 0.178276 0.961757 0.153 Uiso calc 1 . .
H H28B 0.462489 0.110491 1.001444 0.153 Uiso calc 1 . .
H H28C 0.278770 0.049573 0.991100 0.153 Uiso calc 1 . .
C C29 0.3634(4) 0.0516(2) 0.8580(2) 0.0724(8) Uani d 1 . .
C C30 0.3861(6) -0.1082(3) 0.7563(3) 0.1097(13) Uani d 1 . .
H H30A 0.449610 -0.051887 0.715369 0.132 Uiso calc 1 . .
H H30B 0.279194 -0.143361 0.722555 0.132 Uiso calc 1 . .
C C31 0.4493(5) -0.2009(4) 0.7716(3) 0.1133(13) Uani d 1 . .
H H31A 0.432660 -0.250460 0.709538 0.170 Uiso calc 1 . .
H H31B 0.396736 -0.248231 0.820839 0.170 Uiso calc 1 . .
H H31C 0.559927 -0.164463 0.794426 0.170 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 C8 . . 115.96(18) ?
C5 O2 H2 . . 109.5 ?
C3 O3 H3 . . 109.5 ?
C13 O4 H4 . . 109.5 ?
C1 N1 N2 . . 120.20(19) ?
N1 N2 H2A . . 121.1 ?
C16 N2 N1 . . 117.90(19) ?
C16 N2 H2A . . 121.1 ?
N1 C1 C2 . . 116.19(19) ?
N1 C1 C9 . . 126.6(2) ?
C2 C1 C9 . . 117.23(18) ?
C3 C2 C1 . . 122.97(18) ?
C7 C2 C1 . . 119.7(2) ?
C7 C2 C3 . . 117.3(2) ?
O3 C3 C2 . . 121.0(2) ?
O3 C3 C4 . . 117.68(19) ?
C4 C3 C2 . . 121.30(19) ?
C3 C4 H4A . . 120.3 ?
C3 C4 C5 . . 119.5(2) ?
C5 C4 H4A . . 120.3 ?
O2 C5 C4 . . 122.1(2) ?
O2 C5 C6 . . 117.4(2) ?
C4 C5 C6 . . 120.6(2) ?
C5 C6 H6 . . 120.2 ?
C7 C6 C5 . . 119.7(2) ?
C7 C6 H6 . . 120.2 ?
O1 C7 C2 . . 121.2(2) ?
O1 C7 C6 . . 117.2(2) ?
C6 C7 C2 . . 121.6(2) ?
O1 C8 H8 . . 106.8 ?
O1 C8 C9 . . 113.1(2) ?
O1 C8 C10 . . 108.5(2) ?
C9 C8 H8 . . 106.8 ?
C9 C8 C10 . . 114.5(2) ?
C10 C8 H8 . . 106.8 ?
C1 C9 C8 . . 111.10(19) ?
C1 C9 H9A . . 109.4 ?
C1 C9 H9B . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C11A C10 C8 . . 116.4(14) ?
C11B C10 C8 . . 120.6(7) ?
C11B C10 C15B . . 116.0(9) ?
C15A C10 C8 . . 122.4(14) ?
C15A C10 C11A . . 118(2) ?
C15B C10 C8 . . 122.7(6) ?
C10 C11A H11A . . 121.9 ?
C12A C11A C10 . . 116(3) ?
C12A C11A H11A . . 121.9 ?
C10 C11B H11B . . 118.0 ?
C10 C11B C12B . . 124.0(12) ?
C12B C11B H11B . . 118.0 ?
C11A C12A H12A . . 118.7 ?
C11A C12A C13 . . 123(2) ?
C13 C12A H12A . . 118.7 ?
C11B C12B H12B . . 120.6 ?
C13 C12B C11B . . 118.8(11) ?
C13 C12B H12B . . 120.6 ?
O4 C13 C12A . . 117.7(11) ?
O4 C13 C14B . . 120.9(5) ?
C12B C13 O4 . . 117.6(5) ?
C12B C13 C14B . . 121.5(7) ?
C14A C13 O4 . . 127.3(11) ?
C14A C13 C12A . . 115.0(16) ?
C13 C14A H14A . . 120.1 ?
C13 C14A C15A . . 120(2) ?
C15A C14A H14A . . 120.1 ?
C13 C14B H14B . . 122.2 ?
C13 C14B C15B . . 115.5(9) ?
C15B C14B H14B . . 122.2 ?
C10 C15A C14A . . 112(2) ?
C10 C15A H15A . . 124.1 ?
C14A C15A H15A . . 124.1 ?
C10 C15B C14B . . 121.7(11) ?
C10 C15B H15B . . 119.1 ?
C14B C15B H15B . . 119.1 ?
O5 C16 N2 . . 121.9(2) ?
O5 C16 C17 . . 123.7(2) ?
N2 C16 C17 . . 114.5(2) ?
C16 C17 H17A . . 109.4 ?
C16 C17 H17B . . 109.4 ?
C16 C17 C18 . . 111.0(2) ?
H17A C17 H17B . . 108.0 ?
C18 C17 H17A . . 109.4 ?
C18 C17 H17B . . 109.4 ?
C19 C18 C17 . . 119.4(3) ?
C19 C18 C23 . . 119.2(3) ?
C23 C18 C17 . . 121.3(2) ?
C18 C19 H19 . . 120.0 ?
C18 C19 C20 . . 120.1(3) ?
C20 C19 H19 . . 120.0 ?
C19 C20 H20 . . 120.3 ?
C21 C20 C19 . . 119.3(3) ?
C21 C20 H20 . . 120.3 ?
C20 C21 H21 . . 118.6 ?
C20 C21 C22 . . 122.7(3) ?
C22 C21 H21 . . 118.6 ?
C21 C22 C23 . . 118.5(3) ?
C21 C22 C27 . . 121.6(3) ?
C23 C22 C27 . . 119.9(3) ?
C22 C23 C18 . . 120.0(3) ?
C24 C23 C18 . . 123.8(3) ?
C24 C23 C22 . . 116.1(3) ?
C23 C24 H24 . . 118.5 ?
C25 C24 C23 . . 123.0(3) ?
C25 C24 H24 . . 118.5 ?
C24 C25 H25 . . 120.2 ?
C24 C25 C26 . . 119.5(4) ?
C26 C25 H25 . . 120.2 ?
C25 C26 H26 . . 119.5 ?
C27 C26 C25 . . 120.9(4) ?
C27 C26 H26 . . 119.5 ?
C22 C27 H27 . . 119.7 ?
C26 C27 C22 . . 120.6(4) ?
C26 C27 H27 . . 119.7 ?
C29 O7 C30 . . 117.7(3) ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C29 C28 H28A . . 109.5 ?
C29 C28 H28B . . 109.5 ?
C29 C28 H28C . . 109.5 ?
O6 C29 O7 . . 123.1(3) ?
O6 C29 C28 . . 124.7(3) ?
O7 C29 C28 . . 112.2(3) ?
O7 C30 H30A . . 110.2 ?
O7 C30 H30B . . 110.2 ?
O7 C30 C31 . . 107.6(3) ?
H30A C30 H30B . . 108.5 ?
C31 C30 H30A . . 110.2 ?
C31 C30 H30B . . 110.2 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31B . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.361(3) ?
O1 C8 . 1.413(3) ?
O2 H2 . 0.8200 ?
O2 C5 . 1.353(3) ?
O3 H3 . 0.8200 ?
O3 C3 . 1.361(3) ?
O4 H4 . 0.8200 ?
O4 C13 . 1.371(3) ?
O5 C16 . 1.217(3) ?
N1 N2 . 1.372(3) ?
N1 C1 . 1.291(3) ?
N2 H2A . 0.8600 ?
N2 C16 . 1.356(3) ?
C1 C2 . 1.458(3) ?
C1 C9 . 1.496(3) ?
C2 C3 . 1.406(3) ?
C2 C7 . 1.404(3) ?
C3 C4 . 1.384(3) ?
C4 H4A . 0.9300 ?
C4 C5 . 1.385(3) ?
C5 C6 . 1.386(3) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.374(3) ?
C8 H8 . 0.9800 ?
C8 C9 . 1.497(3) ?
C8 C10 . 1.502(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11A . 1.41(3) ?
C10 C11B . 1.337(13) ?
C10 C15A . 1.36(3) ?
C10 C15B . 1.386(13) ?
C11A H11A . 0.9300 ?
C11A C12A . 1.40(3) ?
C11B H11B . 0.9300 ?
C11B C12B . 1.377(14) ?
C12A H12A . 0.9300 ?
C12A C13 . 1.41(2) ?
C12B H12B . 0.9300 ?
C12B C13 . 1.362(12) ?
C13 C14A . 1.33(2) ?
C13 C14B . 1.388(9) ?
C14A H14A . 0.9300 ?
C14A C15A . 1.43(3) ?
C14B H14B . 0.9300 ?
C14B C15B . 1.430(14) ?
C15A H15A . 0.9300 ?
C15B H15B . 0.9300 ?
C16 C17 . 1.506(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C17 C18 . 1.515(4) ?
C18 C19 . 1.367(4) ?
C18 C23 . 1.415(4) ?
C19 H19 . 0.9300 ?
C19 C20 . 1.434(5) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.346(5) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.372(5) ?
C22 C23 . 1.413(4) ?
C22 C27 . 1.426(5) ?
C23 C24 . 1.400(4) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.363(4) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.383(7) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.331(6) ?
C27 H27 . 0.9300 ?
O6 C29 . 1.199(3) ?
O7 C29 . 1.320(3) ?
O7 C30 . 1.459(4) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C28 C29 . 1.487(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C30 C31 . 1.469(5) ?
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_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 N1 . 0.82 1.80 2.527(2) 147 yes
O2 H2 O6 . 0.82 1.91 2.720(3) 172.6 yes
O4 H4 O3 1_565 0.82 1.93 2.730(3) 166.1 yes
C9 H9B O4 2_776 0.97 2.57 3.461(3) 153.4 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C8 C9 C1 . . . . -50.2(3) ?
O1 C8 C10 C11A . . . . 111.6(14) ?
O1 C8 C10 C11B . . . . 128.3(7) ?
O1 C8 C10 C15A . . . . -46.3(16) ?
O1 C8 C10 C15B . . . . -62.4(8) ?
O2 C5 C6 C7 . . . . -178.3(2) ?
O3 C3 C4 C5 . . . . -178.2(2) ?
O4 C13 C14A C15A . . . . -156(2) ?
O4 C13 C14B C15B . . . . 173.1(9) ?
O5 C16 C17 C18 . . . . 66.2(4) ?
N1 N2 C16 O5 . . . . -4.2(4) ?
N1 N2 C16 C17 . . . . 175.2(2) ?
N1 C1 C2 C3 . . . . 2.0(4) ?
N1 C1 C2 C7 . . . . -175.6(2) ?
N1 C1 C9 C8 . . . . -158.5(3) ?
N2 N1 C1 C2 . . . . 176.4(2) ?
N2 N1 C1 C9 . . . . -2.0(4) ?
N2 C16 C17 C18 . . . . -113.2(3) ?
C1 N1 N2 C16 . . . . 176.4(2) ?
C1 C2 C3 O3 . . . . 3.0(4) ?
C1 C2 C3 C4 . . . . -175.5(2) ?
C1 C2 C7 O1 . . . . -3.5(4) ?
C1 C2 C7 C6 . . . . 174.6(2) ?
C2 C1 C9 C8 . . . . 23.1(3) ?
C2 C3 C4 C5 . . . . 0.3(4) ?
C3 C2 C7 O1 . . . . 178.6(2) ?
C3 C2 C7 C6 . . . . -3.2(4) ?
C3 C4 C5 O2 . . . . 177.4(2) ?
C3 C4 C5 C6 . . . . -2.1(4) ?
C4 C5 C6 C7 . . . . 1.2(4) ?
C5 C6 C7 O1 . . . . 179.8(2) ?
C5 C6 C7 C2 . . . . 1.5(4) ?
C7 O1 C8 C9 . . . . 52.2(3) ?
C7 O1 C8 C10 . . . . -179.6(2) ?
C7 C2 C3 O3 . . . . -179.3(2) ?
C7 C2 C3 C4 . . . . 2.3(4) ?
C8 O1 C7 C2 . . . . -24.6(4) ?
C8 O1 C7 C6 . . . . 157.2(2) ?
C8 C10 C11A C12A . . . . -177.8(16) ?
C8 C10 C11B C12B . . . . 179.4(7) ?
C8 C10 C15A C14A . . . . -159.4(18) ?
C8 C10 C15B C14B . . . . 171.4(10) ?
C9 C1 C2 C3 . . . . -179.4(2) ?
C9 C1 C2 C7 . . . . 2.9(3) ?
C9 C8 C10 C11A . . . . -121.0(14) ?
C9 C8 C10 C11B . . . . -104.4(7) ?
C9 C8 C10 C15A . . . . 81.1(15) ?
C9 C8 C10 C15B . . . . 65.0(8) ?
C10 C8 C9 C1 . . . . -175.2(2) ?
C10 C11A C12A C13 . . . . -5(3) ?
C10 C11B C12B C13 . . . . 1.6(14) ?
C11A C10 C15A C14A . . . . 43(3) ?
C11A C12A C13 O4 . . . . -177.2(19) ?
C11A C12A C13 C14A . . . . 2(3) ?
C11B C10 C15B C14B . . . . -19(2) ?
C11B C12B C13 O4 . . . . 178.0(7) ?
C11B C12B C13 C14B . . . . -3.6(11) ?
C12A C13 C14A C15A . . . . 25(3) ?
C12B C13 C14B C15B . . . . -5.3(12) ?
C13 C14A C15A C10 . . . . -48(4) ?
C13 C14B C15B C10 . . . . 17(2) ?
C15A C10 C11A C12A . . . . -19(3) ?
C15B C10 C11B C12B . . . . 9.3(15) ?
C16 C17 C18 C19 . . . . 91.2(3) ?
C16 C17 C18 C23 . . . . -89.4(3) ?
C17 C18 C19 C20 . . . . 178.3(3) ?
C17 C18 C23 C22 . . . . -176.4(2) ?
C17 C18 C23 C24 . . . . 1.5(4) ?
C18 C19 C20 C21 . . . . -0.7(5) ?
C18 C23 C24 C25 . . . . -177.2(3) ?
C19 C18 C23 C22 . . . . 3.0(4) ?
C19 C18 C23 C24 . . . . -179.1(3) ?
C19 C20 C21 C22 . . . . 0.6(5) ?
C20 C21 C22 C23 . . . . 1.3(5) ?
C20 C21 C22 C27 . . . . -178.6(3) ?
C21 C22 C23 C18 . . . . -3.1(4) ?
C21 C22 C23 C24 . . . . 178.8(3) ?
C21 C22 C27 C26 . . . . -179.6(4) ?
C22 C23 C24 C25 . . . . 0.8(5) ?
C23 C18 C19 C20 . . . . -1.1(4) ?
C23 C22 C27 C26 . . . . 0.5(6) ?
C23 C24 C25 C26 . . . . 0.5(6) ?
C24 C25 C26 C27 . . . . -1.4(7) ?
C25 C26 C27 C22 . . . . 0.9(7) ?
C27 C22 C23 C18 . . . . 176.8(3) ?
C27 C22 C23 C24 . . . . -1.3(4) ?
C29 O7 C30 C31 . . . . 168.3(3) ?
C30 O7 C29 O6 . . . . -1.6(5) ?
C30 O7 C29 C28 . . . . 178.6(3) ?

_cod_database_fobs_code 2312055
