#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227058.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_2227058
loop_
_publ_author_name
'Li, Lin'
'Yu, Bo'
_publ_section_title
;
 A triclinic polymorph of (E)-2-(2-nitroethenyl)furan
;
_journal_coeditor_code           RZ2466
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1914
_journal_paper_doi               10.1107/S160053681002492X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H5 N O3'
_chemical_formula_moiety         'C6 H5 N O3'
_chemical_formula_sum            'C6 H5 N O3'
_chemical_formula_weight         139.11
_chemical_name_systematic
;
(E)-2-(2-nitroethenyl)furan
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.1050(10)
_cell_angle_beta                 108.603(2)
_cell_angle_gamma                91.1720(10)
_cell_formula_units_Z            12
_cell_length_a                   9.8407(14)
_cell_length_b                   13.4270(19)
_cell_length_c                   15.300(2)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      1.23
_cell_volume                     1914.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13307
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4235
_reflns_number_total             8182
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2466.cif
_cod_data_source_block           I
_cod_original_cell_volume        1914.8(5)
_cod_database_code               2227058
_cod_database_fobs_code          2227058
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9416(2) 0.92135(16) 0.24460(16) 0.0650(6) Uani d . 1 . .
H H1 0.9831 0.9532 0.2056 0.078 Uiso calc R 1 . .
C C2 1.0123(2) 0.86624(16) 0.31429(16) 0.0644(6) Uani d . 1 . .
H H2 1.1096 0.8528 0.3329 0.077 Uiso calc R 1 . .
C C3 0.9112(2) 0.83226(15) 0.35424(15) 0.0599(6) Uani d . 1 . .
H H3 0.9288 0.7912 0.4047 0.072 Uiso calc R 1 . .
C C4 0.7841(2) 0.86944(14) 0.30671(14) 0.0479(5) Uani d . 1 . .
C C5 0.6460(2) 0.85930(14) 0.31761(14) 0.0517(5) Uani d . 1 . .
H H5 0.6387 0.8211 0.3661 0.062 Uiso calc R 1 . .
C C6 0.5279(2) 0.89934(15) 0.26493(14) 0.0539(5) Uani d . 1 . .
H H6 0.5308 0.9382 0.2159 0.065 Uiso calc R 1 . .
C C7 0.7237(2) 0.63452(14) 0.18843(14) 0.0491(5) Uani d . 1 . .
C C8 0.8029(2) 0.67212(15) 0.13981(16) 0.0638(6) Uani d . 1 . .
H H8 0.7714 0.7146 0.0905 0.077 Uiso calc R 1 . .
C C9 0.9416(2) 0.63636(16) 0.17613(17) 0.0669(7) Uani d . 1 . .
H H9 1.0196 0.6501 0.1560 0.080 Uiso calc R 1 . .
C C10 0.9392(2) 0.57880(16) 0.24518(17) 0.0657(6) Uani d . 1 . .
H H10 1.0178 0.5452 0.2819 0.079 Uiso calc R 1 . .
C C11 0.5770(2) 0.64540(14) 0.18134(14) 0.0515(5) Uani d . 1 . .
H H11 0.5239 0.6880 0.1368 0.062 Uiso calc R 1 . .
C C12 0.5094(2) 0.60051(15) 0.23223(15) 0.0567(6) Uani d . 1 . .
H H12 0.5587 0.5573 0.2776 0.068 Uiso calc R 1 . .
C C13 0.8059(2) 0.37791(14) 0.10512(14) 0.0484(5) Uani d . 1 . .
C C14 0.6775(2) 0.40843(14) 0.05235(15) 0.0570(6) Uani d . 1 . .
H H14 0.6596 0.4424 -0.0024 0.068 Uiso calc R 1 . .
C C15 0.5752(2) 0.38043(15) 0.09389(16) 0.0599(6) Uani d . 1 . .
H H15 0.4772 0.3915 0.0726 0.072 Uiso calc R 1 . .
C C16 0.6481(2) 0.33457(16) 0.17040(16) 0.0643(6) Uani d . 1 . .
H H16 0.6070 0.3081 0.2121 0.077 Uiso calc R 1 . .
C C17 0.9454(2) 0.38754(14) 0.09616(14) 0.0498(5) Uani d . 1 . .
H H17 0.9525 0.4201 0.0446 0.060 Uiso calc R 1 . .
C C18 1.0657(2) 0.35470(14) 0.15413(14) 0.0525(5) Uani d . 1 . .
H H18 1.0631 0.3202 0.2057 0.063 Uiso calc R 1 . .
C C19 0.8813(2) 0.13701(14) 0.01911(15) 0.0495(5) Uani d . 1 . .
C C20 0.9605(2) 0.15719(15) -0.03563(16) 0.0607(6) Uani d . 1 . .
H H20 0.9267 0.1808 -0.0953 0.073 Uiso calc R 1 . .
C C21 1.1038(2) 0.13626(15) 0.01342(18) 0.0660(6) Uani d . 1 . .
H H21 1.1826 0.1428 -0.0073 0.079 Uiso calc R 1 . .
C C22 1.1038(2) 0.10540(16) 0.09513(18) 0.0697(7) Uani d . 1 . .
H H22 1.1852 0.0868 0.1418 0.084 Uiso calc R 1 . .
C C23 0.7319(2) 0.14092(14) 0.00502(15) 0.0512(5) Uani d . 1 . .
H H23 0.6750 0.1662 -0.0504 0.061 Uiso calc R 1 . .
C C24 0.6664(2) 0.11183(15) 0.06361(15) 0.0565(6) Uani d . 1 . .
H H24 0.7199 0.0866 0.1200 0.068 Uiso calc R 1 . .
C C25 0.7166(2) 0.11542(14) 0.39786(15) 0.0505(5) Uani d . 1 . .
C C26 0.6371(2) 0.08594(15) 0.45004(16) 0.0640(6) Uani d . 1 . .
H H26 0.6703 0.0533 0.5056 0.077 Uiso calc R 1 . .
C C27 0.4949(2) 0.11306(16) 0.40575(18) 0.0675(7) Uani d . 1 . .
H H27 0.4161 0.1022 0.4258 0.081 Uiso calc R 1 . .
C C28 0.4967(2) 0.15721(17) 0.32982(19) 0.0766(7) Uani d . 1 . .
H H28 0.4164 0.1829 0.2868 0.092 Uiso calc R 1 . .
C C29 0.8654(2) 0.10866(14) 0.40970(14) 0.0512(5) Uani d . 1 . .
H H29 0.9203 0.0741 0.4604 0.061 Uiso calc R 1 . .
C C30 0.9330(2) 0.14664(15) 0.35584(15) 0.0564(6) Uani d . 1 . .
H H30 0.8818 0.1819 0.3046 0.068 Uiso calc R 1 . .
C C31 0.6315(2) 0.36980(14) 0.48376(15) 0.0505(5) Uani d . 1 . .
C C32 0.7617(2) 0.34777(16) 0.53904(15) 0.0635(6) Uani d . 1 . .
H H32 0.7822 0.3193 0.5966 0.076 Uiso calc R 1 . .
C C33 0.8624(2) 0.37469(15) 0.49599(17) 0.0628(6) Uani d . 1 . .
H H33 0.9613 0.3678 0.5186 0.075 Uiso calc R 1 . .
C C34 0.7873(3) 0.41190(17) 0.41671(17) 0.0739(7) Uani d . 1 . .
H H34 0.8270 0.4361 0.3734 0.089 Uiso calc R 1 . .
C C35 0.4923(2) 0.35871(14) 0.49243(14) 0.0522(5) Uani d . 1 . .
H H35 0.4868 0.3295 0.5459 0.063 Uiso calc R 1 . .
C C36 0.3707(2) 0.38543(15) 0.43283(15) 0.0565(6) Uani d . 1 . .
H H36 0.3716 0.4150 0.3785 0.068 Uiso calc R 1 . .
N N1 0.39430(19) 0.88338(14) 0.28277(13) 0.0603(5) Uani d . 1 . .
N N2 0.3605(2) 0.61778(13) 0.21816(13) 0.0608(5) Uani d . 1 . .
N N3 1.19984(19) 0.37178(13) 0.13825(14) 0.0597(5) Uani d . 1 . .
N N4 0.51390(19) 0.11858(12) 0.04148(14) 0.0589(5) Uani d . 1 . .
N N5 1.08370(18) 0.13472(13) 0.37455(13) 0.0574(5) Uani d . 1 . .
N N6 0.23663(19) 0.36992(13) 0.44974(14) 0.0600(5) Uani d . 1 . .
O O1 0.80031(15) 0.92554(10) 0.23725(10) 0.0586(4) Uani d . 1 . .
O O2 0.38865(17) 0.82959(14) 0.34471(12) 0.0853(5) Uani d . 1 . .
O O3 0.29023(16) 0.92505(12) 0.23200(12) 0.0870(5) Uani d . 1 . .
O O4 0.80683(15) 0.57538(10) 0.25532(10) 0.0614(4) Uani d . 1 . .
O O5 0.30358(18) 0.57248(13) 0.26641(12) 0.0847(5) Uani d . 1 . .
O O6 0.29579(16) 0.67661(12) 0.16014(11) 0.0804(5) Uani d . 1 . .
O O7 0.79022(15) 0.33117(10) 0.17990(9) 0.0588(4) Uani d . 1 . .
O O8 1.30633(16) 0.33720(12) 0.19333(12) 0.0844(5) Uani d . 1 . .
O O9 1.20458(17) 0.41996(14) 0.07243(12) 0.0877(6) Uani d . 1 . .
O O10 0.96849(15) 0.10452(10) 0.10184(10) 0.0629(4) Uani d . 1 . .
O O11 0.44264(16) 0.15312(12) -0.03166(11) 0.0803(5) Uani d . 1 . .
O O12 0.46063(17) 0.08859(13) 0.09852(12) 0.0849(5) Uani d . 1 . .
O O13 0.63096(15) 0.16044(11) 0.32253(11) 0.0711(5) Uani d . 1 . .
O O14 1.15176(16) 0.09038(12) 0.44346(11) 0.0782(5) Uani d . 1 . .
O O15 1.13827(17) 0.17002(12) 0.32070(12) 0.0805(5) Uani d . 1 . .
O O16 0.64420(16) 0.41055(11) 0.40583(10) 0.0709(5) Uani d . 1 . .
O O17 0.23464(18) 0.33222(13) 0.52140(13) 0.0894(6) Uani d . 1 . .
O O18 0.12831(16) 0.39605(12) 0.39036(11) 0.0817(5) Uani d . 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'
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
C2 C1 O1 . . 111.4(2) ?
C2 C1 H1 . . 124.3 ?
O1 C1 H1 . . 124.3 ?
C1 C2 C3 . . 106.0(2) ?
C1 C2 H2 . . 127.0 ?
C3 C2 H2 . . 127.0 ?
C4 C3 C2 . . 107.74(19) ?
C4 C3 H3 . . 126.1 ?
C2 C3 H3 . . 126.1 ?
C3 C4 O1 . . 109.20(18) ?
C3 C4 C5 . . 131.5(2) ?
O1 C4 C5 . . 119.26(19) ?
C6 C5 C4 . . 125.6(2) ?
C6 C5 H5 . . 117.2 ?
C4 C5 H5 . . 117.2 ?
C5 C6 N1 . . 120.4(2) ?
C5 C6 H6 . . 119.8 ?
N1 C6 H6 . . 119.8 ?
C8 C7 O4 . . 109.22(18) ?
C8 C7 C11 . . 131.9(2) ?
O4 C7 C11 . . 118.83(19) ?
C7 C8 C9 . . 107.9(2) ?
C7 C8 H8 . . 126.0 ?
C9 C8 H8 . . 126.0 ?
C10 C9 C8 . . 106.0(2) ?
C10 C9 H9 . . 127.0 ?
C8 C9 H9 . . 127.0 ?
C9 C10 O4 . . 111.2(2) ?
C9 C10 H10 . . 124.4 ?
O4 C10 H10 . . 124.4 ?
C12 C11 C7 . . 126.0(2) ?
C12 C11 H11 . . 117.0 ?
C7 C11 H11 . . 117.0 ?
C11 C12 N2 . . 120.57(19) ?
C11 C12 H12 . . 119.7 ?
N2 C12 H12 . . 119.7 ?
C14 C13 O7 . . 109.09(18) ?
C14 C13 C17 . . 131.9(2) ?
O7 C13 C17 . . 119.01(18) ?
C13 C14 C15 . . 108.30(19) ?
C13 C14 H14 . . 125.8 ?
C15 C14 H14 . . 125.8 ?
C16 C15 C14 . . 105.28(19) ?
C16 C15 H15 . . 127.4 ?
C14 C15 H15 . . 127.4 ?
C15 C16 O7 . . 111.6(2) ?
C15 C16 H16 . . 124.2 ?
O7 C16 H16 . . 124.2 ?
C18 C17 C13 . . 126.3(2) ?
C18 C17 H17 . . 116.9 ?
C13 C17 H17 . . 116.9 ?
C17 C18 N3 . . 120.6(2) ?
C17 C18 H18 . . 119.7 ?
N3 C18 H18 . . 119.7 ?
C20 C19 O10 . . 109.30(18) ?
C20 C19 C23 . . 132.3(2) ?
O10 C19 C23 . . 118.35(19) ?
C19 C20 C21 . . 107.7(2) ?
C19 C20 H20 . . 126.2 ?
C21 C20 H20 . . 126.2 ?
C22 C21 C20 . . 106.1(2) ?
C22 C21 H21 . . 127.0 ?
C20 C21 H21 . . 127.0 ?
C21 C22 O10 . . 111.2(2) ?
C21 C22 H22 . . 124.4 ?
O10 C22 H22 . . 124.4 ?
C24 C23 C19 . . 125.8(2) ?
C24 C23 H23 . . 117.1 ?
C19 C23 H23 . . 117.1 ?
C23 C24 N4 . . 120.9(2) ?
C23 C24 H24 . . 119.5 ?
N4 C24 H24 . . 119.5 ?
C26 C25 O13 . . 108.90(18) ?
C26 C25 C29 . . 132.1(2) ?
O13 C25 C29 . . 119.0(2) ?
C25 C26 C27 . . 107.9(2) ?
C25 C26 H26 . . 126.0 ?
C27 C26 H26 . . 126.0 ?
C28 C27 C26 . . 105.5(2) ?
C28 C27 H27 . . 127.2 ?
C26 C27 H27 . . 127.2 ?
C27 C28 O13 . . 111.4(2) ?
C27 C28 H28 . . 124.3 ?
O13 C28 H28 . . 124.3 ?
C30 C29 C25 . . 126.3(2) ?
C30 C29 H29 . . 116.9 ?
C25 C29 H29 . . 116.9 ?
C29 C30 N5 . . 121.3(2) ?
C29 C30 H30 . . 119.3 ?
N5 C30 H30 . . 119.3 ?
C32 C31 O16 . . 108.79(19) ?
C32 C31 C35 . . 132.6(2) ?
O16 C31 C35 . . 118.58(19) ?
C31 C32 C33 . . 108.6(2) ?
C31 C32 H32 . . 125.7 ?
C33 C32 H32 . . 125.7 ?
C34 C33 C32 . . 105.3(2) ?
C34 C33 H33 . . 127.4 ?
C32 C33 H33 . . 127.4 ?
C33 C34 O16 . . 111.7(2) ?
C33 C34 H34 . . 124.1 ?
O16 C34 H34 . . 124.1 ?
C36 C35 C31 . . 126.8(2) ?
C36 C35 H35 . . 116.6 ?
C31 C35 H35 . . 116.6 ?
C35 C36 N6 . . 121.4(2) ?
C35 C36 H36 . . 119.3 ?
N6 C36 H36 . . 119.3 ?
O2 N1 O3 . . 123.55(19) ?
O2 N1 C6 . . 120.06(19) ?
O3 N1 C6 . . 116.38(19) ?
O5 N2 O6 . . 122.62(19) ?
O5 N2 C12 . . 117.32(18) ?
O6 N2 C12 . . 120.07(19) ?
O9 N3 O8 . . 122.83(19) ?
O9 N3 C18 . . 119.96(18) ?
O8 N3 C18 . . 117.21(19) ?
O11 N4 O12 . . 122.61(19) ?
O11 N4 C24 . . 120.2(2) ?
O12 N4 C24 . . 117.14(19) ?
O15 N5 O14 . . 123.11(18) ?
O15 N5 C30 . . 117.66(19) ?
O14 N5 C30 . . 119.2(2) ?
O17 N6 O18 . . 122.96(19) ?
O17 N6 C36 . . 119.78(19) ?
O18 N6 C36 . . 117.3(2) ?
C1 O1 C4 . . 105.67(17) ?
C10 O4 C7 . . 105.69(17) ?
C16 O7 C13 . . 105.73(16) ?
C22 O10 C19 . . 105.77(18) ?
C25 O13 C28 . . 106.26(18) ?
C31 O16 C34 . . 105.61(17) ?
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
C1 C2 . 1.321(3) ?
C1 O1 . 1.362(2) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.397(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.342(3) ?
C3 H3 . 0.9300 ?
C4 O1 . 1.362(2) ?
C4 C5 . 1.425(3) ?
C5 C6 . 1.317(3) ?
C5 H5 . 0.9300 ?
C6 N1 . 1.438(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.336(3) ?
C7 O4 . 1.368(2) ?
C7 C11 . 1.424(3) ?
C8 C9 . 1.398(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.327(3) ?
C9 H9 . 0.9300 ?
C10 O4 . 1.360(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.320(3) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.436(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.341(3) ?
C13 O7 . 1.365(2) ?
C13 C17 . 1.426(3) ?
C14 C15 . 1.401(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.332(3) ?
C15 H15 . 0.9300 ?
C16 O7 . 1.361(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.323(3) ?
C17 H17 . 0.9300 ?
C18 N3 . 1.431(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.341(3) ?
C19 O10 . 1.368(2) ?
C19 C23 . 1.419(3) ?
C20 C21 . 1.407(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.325(3) ?
C21 H21 . 0.9300 ?
C22 O10 . 1.368(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.320(3) ?
C23 H23 . 0.9300 ?
C24 N4 . 1.434(2) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.343(3) ?
C25 O13 . 1.353(2) ?
C25 C29 . 1.422(3) ?
C26 C27 . 1.405(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.319(3) ?
C27 H27 . 0.9300 ?
C28 O13 . 1.361(3) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.317(3) ?
C29 H29 . 0.9300 ?
C30 N5 . 1.431(2) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.334(3) ?
C31 O16 . 1.362(2) ?
C31 C35 . 1.423(3) ?
C32 C33 . 1.399(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.317(3) ?
C33 H33 . 0.9300 ?
C34 O16 . 1.364(3) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.314(3) ?
C35 H35 . 0.9300 ?
C36 N6 . 1.435(3) ?
C36 H36 . 0.9300 ?
N1 O2 . 1.217(2) ?
N1 O3 . 1.224(2) ?
N2 O5 . 1.223(2) ?
N2 O6 . 1.226(2) ?
N3 O9 . 1.220(2) ?
N3 O8 . 1.223(2) ?
N4 O11 . 1.221(2) ?
N4 O12 . 1.223(2) ?
N5 O15 . 1.216(2) ?
N5 O14 . 1.227(2) ?
N6 O17 . 1.222(2) ?
N6 O18 . 1.222(2) ?
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
C1 H1 O10 1_565 0.93 2.58 3.382(3) 144.7 y
C16 H16 O13 . 0.93 2.60 3.370(3) 141.1 y
C26 H26 O14 2_756 0.93 2.59 3.281(3) 131.2 y
C28 H28 O8 1_455 0.93 2.59 3.405(3) 146.0 y
C34 H34 O4 . 0.93 2.59 3.383(3) 143.3 y
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 C1 C2 C3 . . . . 0.3(3) ?
C1 C2 C3 C4 . . . . -0.4(3) ?
C2 C3 C4 O1 . . . . 0.4(2) ?
C2 C3 C4 C5 . . . . -179.7(2) ?
C3 C4 C5 C6 . . . . -179.2(2) ?
O1 C4 C5 C6 . . . . 0.7(3) ?
C4 C5 C6 N1 . . . . 179.79(18) ?
O4 C7 C8 C9 . . . . 0.0(2) ?
C11 C7 C8 C9 . . . . -179.6(2) ?
C7 C8 C9 C10 . . . . -0.1(3) ?
C8 C9 C10 O4 . . . . 0.1(3) ?
C8 C7 C11 C12 . . . . 177.2(2) ?
O4 C7 C11 C12 . . . . -2.4(3) ?
C7 C11 C12 N2 . . . . -179.95(18) ?
O7 C13 C14 C15 . . . . -0.2(2) ?
C17 C13 C14 C15 . . . . -179.2(2) ?
C13 C14 C15 C16 . . . . 0.3(2) ?
C14 C15 C16 O7 . . . . -0.3(3) ?
C14 C13 C17 C18 . . . . 179.2(2) ?
O7 C13 C17 C18 . . . . 0.3(3) ?
C13 C17 C18 N3 . . . . -178.25(18) ?
O10 C19 C20 C21 . . . . 0.4(2) ?
C23 C19 C20 C21 . . . . -177.6(2) ?
C19 C20 C21 C22 . . . . -0.5(2) ?
C20 C21 C22 O10 . . . . 0.3(3) ?
C20 C19 C23 C24 . . . . 174.8(2) ?
O10 C19 C23 C24 . . . . -3.0(3) ?
C19 C23 C24 N4 . . . . -179.47(18) ?
O13 C25 C26 C27 . . . . 0.2(2) ?
C29 C25 C26 C27 . . . . 179.0(2) ?
C25 C26 C27 C28 . . . . -0.1(3) ?
C26 C27 C28 O13 . . . . -0.1(3) ?
C26 C25 C29 C30 . . . . -175.2(2) ?
O13 C25 C29 C30 . . . . 3.4(3) ?
C25 C29 C30 N5 . . . . -179.79(18) ?
O16 C31 C32 C33 . . . . -0.1(2) ?
C35 C31 C32 C33 . . . . -179.9(2) ?
C31 C32 C33 C34 . . . . 0.1(3) ?
C32 C33 C34 O16 . . . . -0.1(3) ?
C32 C31 C35 C36 . . . . 178.6(2) ?
O16 C31 C35 C36 . . . . -1.2(3) ?
C31 C35 C36 N6 . . . . 179.89(18) ?
C5 C6 N1 O2 . . . . -2.8(3) ?
C5 C6 N1 O3 . . . . 178.35(19) ?
C11 C12 N2 O5 . . . . 178.7(2) ?
C11 C12 N2 O6 . . . . -1.9(3) ?
C17 C18 N3 O9 . . . . 2.5(3) ?
C17 C18 N3 O8 . . . . -178.20(19) ?
C23 C24 N4 O11 . . . . -1.3(3) ?
C23 C24 N4 O12 . . . . 178.77(19) ?
C29 C30 N5 O15 . . . . 178.5(2) ?
C29 C30 N5 O14 . . . . -1.9(3) ?
C35 C36 N6 O17 . . . . 0.9(3) ?
C35 C36 N6 O18 . . . . -179.32(19) ?
C2 C1 O1 C4 . . . . -0.1(2) ?
C3 C4 O1 C1 . . . . -0.2(2) ?
C5 C4 O1 C1 . . . . 179.84(17) ?
C9 C10 O4 C7 . . . . 0.0(2) ?
C8 C7 O4 C10 . . . . 0.0(2) ?
C11 C7 O4 C10 . . . . 179.69(18) ?
C15 C16 O7 C13 . . . . 0.2(2) ?
C14 C13 O7 C16 . . . . 0.0(2) ?
C17 C13 O7 C16 . . . . 179.15(18) ?
C21 C22 O10 C19 . . . . -0.1(2) ?
C20 C19 O10 C22 . . . . -0.2(2) ?
C23 C19 O10 C22 . . . . 178.11(17) ?
C26 C25 O13 C28 . . . . -0.3(2) ?
C29 C25 O13 C28 . . . . -179.25(19) ?
C27 C28 O13 C25 . . . . 0.3(3) ?
C32 C31 O16 C34 . . . . 0.1(2) ?
C35 C31 O16 C34 . . . . 179.92(18) ?
C33 C34 O16 C31 . . . . 0.0(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079413
