#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025178.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_4025178
loop_
_publ_author_name
'Tanya A. Bradford'
'Alan D. Payne'
'Anthony C. Willis'
'Michael N. Paddon-Row'
'Michael S. Sherburn'
_publ_contact_author_address
;
Research School of Chemistry,
The Australian National University,
Canberra, ACT 0200, Australia
;
_publ_contact_author_email       'sherburn@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 8114 '
_publ_contact_author_name        'Michael S. Sherburn'
_publ_contact_author_phone       ' 61 2 6125 4988 '
_publ_section_title
;
 Practical Synthesis and Reactivity of [3]Dendralene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              491
_journal_page_last               494
_journal_paper_doi               10.1021/jo9024557
_journal_volume                  75
_journal_year                    2010
_chemical_compound_source        local
_chemical_formula_moiety         'C26 H22 N2 O4'
_chemical_formula_sum            'C26 H22 N2 O4'
_chemical_formula_weight         426.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-05-02
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2008-05-02 - Report on C26 H22 N2 O4
             by Anthony C. Willis
             for Tanya Bradford and Mick Sherburn
2008-05-02 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8578(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5827(1)
_cell_length_b                   22.2922(3)
_cell_length_c                   10.7623(1)
_cell_measurement_reflns_used    35734
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2188.27(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Watkin et al 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44974
_diffrn_reflns_theta_full        26.929
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.701
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9395
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001290
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0905
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3842
_reflns_number_total             4988
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      1.06
_oxford_refine_ls_scale          1.040(3)
_oxford_structure_analysis_title '5021251 she0813'
_cod_data_source_file            jo9024557_si_002.cif
_cod_data_source_block           she0813
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4025178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.45236(13) 0.63489(5) 0.80200(11) 0.0372 1.0000 Uani . . . . . .
C2 C 0.40896(12) 0.62862(5) 0.65592(11) 0.0349 1.0000 Uani . . . . . .
C3 C 0.26888(11) 0.61807(4) 0.59071(10) 0.0292 1.0000 Uani . . . . . .
C4 C 0.20728(12) 0.60977(5) 0.44545(10) 0.0335 1.0000 Uani . . . . . .
C5 C 0.07291(12) 0.65018(5) 0.38945(10) 0.0332 1.0000 Uani . . . . . .
C6 C -0.03906(11) 0.64553(5) 0.46519(11) 0.0331 1.0000 Uani . . . . . .
C7 C 0.00531(11) 0.60251(5) 0.58174(11) 0.0322 1.0000 Uani . . . . . .
C8 C 0.16108(11) 0.61632(4) 0.66830(10) 0.0284 1.0000 Uani . . . . . .
C9 C 0.21881(11) 0.57434(4) 0.78817(10) 0.0300 1.0000 Uani . . . . . .
C10 C 0.38298(11) 0.58384(4) 0.85882(10) 0.0317 1.0000 Uani . . . . . .
C11 C 0.11722(12) 0.71573(5) 0.39787(10) 0.0340 1.0000 Uani . . . . . .
O12 O 0.20878(9) 0.73901(4) 0.35772(8) 0.0472 1.0000 Uani . . . . . .
C13 C -0.05544(11) 0.70868(5) 0.50925(11) 0.0351 1.0000 Uani . . . . . .
O14 O -0.13044(9) 0.72546(4) 0.57421(9) 0.0504 1.0000 Uani . . . . . .
N15 N 0.03402(9) 0.74650(4) 0.46330(9) 0.0340 1.0000 Uani . . . . . .
C16 C 0.04682(12) 0.80933(4) 0.49227(11) 0.0351 1.0000 Uani . . . . . .
C17 C 0.17704(14) 0.83185(5) 0.57415(11) 0.0403 1.0000 Uani . . . . . .
C18 C 0.18425(16) 0.89222(6) 0.60791(12) 0.0486 1.0000 Uani . . . . . .
C19 C 0.06259(17) 0.92830(6) 0.56194(14) 0.0534 1.0000 Uani . . . . . .
C20 C -0.06515(17) 0.90584(6) 0.47803(17) 0.0586 1.0000 Uani . . . . . .
C21 C -0.07345(14) 0.84582(5) 0.44189(16) 0.0512 1.0000 Uani . . . . . .
C22 C 0.20520(11) 0.50842(5) 0.75333(10) 0.0307 1.0000 Uani . . . . . .
O23 O 0.09463(8) 0.47962(3) 0.70690(8) 0.0427 1.0000 Uani . . . . . .
C24 C 0.45463(11) 0.52463(4) 0.84610(10) 0.0313 1.0000 Uani . . . . . .
O25 O 0.58433(8) 0.51295(3) 0.88303(8) 0.0430 1.0000 Uani . . . . . .
N26 N 0.34578(9) 0.48357(4) 0.78541(8) 0.0302 1.0000 Uani . . . . . .
C27 C 0.37100(11) 0.42086(4) 0.76990(10) 0.0308 1.0000 Uani . . . . . .
C28 C 0.32896(13) 0.38000(5) 0.84792(11) 0.0381 1.0000 Uani . . . . . .
C29 C 0.34942(14) 0.31917(5) 0.83256(13) 0.0456 1.0000 Uani . . . . . .
C30 C 0.41167(13) 0.30004(5) 0.74050(14) 0.0477 1.0000 Uani . . . . . .
C31 C 0.45347(15) 0.34067(6) 0.66282(15) 0.0520 1.0000 Uani . . . . . .
C32 C 0.43262(13) 0.40163(5) 0.67689(13) 0.0433 1.0000 Uani . . . . . .
H11 H 0.4137(13) 0.6743(6) 0.8225(12) 0.0422 1.0000 Uiso . . . . . .
H12 H 0.5603(14) 0.6332(5) 0.8403(12) 0.0422 1.0000 Uiso . . . . . .
H21 H 0.4843(14) 0.6315(5) 0.6113(12) 0.0419 1.0000 Uiso . . . . . .
H41 H 0.2815(13) 0.6189(5) 0.4013(12) 0.0407 1.0000 Uiso . . . . . .
H42 H 0.1754(13) 0.5671(6) 0.4236(12) 0.0407 1.0000 Uiso . . . . . .
H51 H 0.0289(13) 0.6422(5) 0.2975(12) 0.0385 1.0000 Uiso . . . . . .
H61 H -0.1322(14) 0.6333(5) 0.4079(12) 0.0379 1.0000 Uiso . . . . . .
H71 H -0.0658(13) 0.6059(5) 0.6335(11) 0.0384 1.0000 Uiso . . . . . .
H72 H -0.0011(12) 0.5607(6) 0.5481(11) 0.0384 1.0000 Uiso . . . . . .
H81 H 0.1608(12) 0.6578(5) 0.7064(11) 0.0341 1.0000 Uiso . . . . . .
H91 H 0.1609(13) 0.5806(5) 0.8441(12) 0.0366 1.0000 Uiso . . . . . .
H101 H 0.3977(12) 0.5899(5) 0.9499(12) 0.0367 1.0000 Uiso . . . . . .
H171 H 0.2641(14) 0.8042(6) 0.6097(13) 0.0479 1.0000 Uiso . . . . . .
H181 H 0.2772(15) 0.9085(6) 0.6677(14) 0.0591 1.0000 Uiso . . . . . .
H191 H 0.0694(16) 0.9697(7) 0.5925(15) 0.0706 1.0000 Uiso . . . . . .
H201 H -0.1488(19) 0.9316(8) 0.4451(16) 0.0763 1.0000 Uiso . . . . . .
H211 H -0.1617(17) 0.8271(7) 0.3780(14) 0.0618 1.0000 Uiso . . . . . .
H281 H 0.2875(13) 0.3953(6) 0.9111(13) 0.0456 1.0000 Uiso . . . . . .
H291 H 0.3160(15) 0.2913(6) 0.8847(13) 0.0535 1.0000 Uiso . . . . . .
H301 H 0.4255(14) 0.2577(7) 0.7318(13) 0.0562 1.0000 Uiso . . . . . .
H311 H 0.4975(16) 0.3266(7) 0.5975(15) 0.0664 1.0000 Uiso . . . . . .
H321 H 0.4628(15) 0.4301(6) 0.6249(13) 0.0550 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.120
0 0 -1 0.180
1 0 0 0.200
-1 0 0 0.200
-4 -5 0 0.159
1 3 0 0.137
0 2 -1 0.199
0 -4 -1 0.233
2 -5 -1 0.188
-3 4 2 0.207
-7 -6 4 0.153
11 6 -12 0.179
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C10 . 109.41(8) yes
C2 . C1 . H11 . 108.0(7) no
C10 . C1 . H11 . 109.1(7) no
C2 . C1 . H12 . 110.5(7) no
C10 . C1 . H12 . 109.3(7) no
H11 . C1 . H12 . 110.5(10) no
C1 . C2 . C3 . 118.57(10) yes
C1 . C2 . H21 . 119.6(7) no
C3 . C2 . H21 . 121.8(7) no
C2 . C3 . C4 . 125.50(10) yes
C2 . C3 . C8 . 117.51(10) yes
C4 . C3 . C8 . 116.96(9) yes
C3 . C4 . C5 . 110.52(8) yes
C3 . C4 . H41 . 111.3(7) no
C5 . C4 . H41 . 109.3(7) no
C3 . C4 . H42 . 110.8(7) no
C5 . C4 . H42 . 107.8(7) no
H41 . C4 . H42 . 107.1(9) no
C4 . C5 . C6 . 112.96(9) yes
C4 . C5 . C11 . 110.86(9) yes
C6 . C5 . C11 . 105.16(8) yes
C4 . C5 . H51 . 110.1(7) no
C6 . C5 . H51 . 112.0(7) no
C11 . C5 . H51 . 105.4(7) no
C5 . C6 . C7 . 114.38(8) yes
C5 . C6 . C13 . 105.10(8) yes
C7 . C6 . C13 . 110.87(9) yes
C5 . C6 . H61 . 110.0(7) no
C7 . C6 . H61 . 108.7(7) no
C13 . C6 . H61 . 107.6(7) no
C6 . C7 . C8 . 110.29(8) yes
C6 . C7 . H71 . 110.0(7) no
C8 . C7 . H71 . 110.3(7) no
C6 . C7 . H72 . 108.6(7) no
C8 . C7 . H72 . 110.5(7) no
H71 . C7 . H72 . 107.1(9) no
C7 . C8 . C3 . 111.88(9) yes
C7 . C8 . C9 . 114.69(8) yes
C3 . C8 . C9 . 110.14(8) yes
C7 . C8 . H81 . 107.9(6) no
C3 . C8 . H81 . 106.7(6) no
C9 . C8 . H81 . 105.0(6) no
C8 . C9 . C10 . 112.20(8) yes
C8 . C9 . C22 . 113.46(8) yes
C10 . C9 . C22 . 104.70(8) yes
C8 . C9 . H91 . 108.1(7) no
C10 . C9 . H91 . 112.1(7) no
C22 . C9 . H91 . 106.1(7) no
C9 . C10 . C1 . 114.03(9) yes
C9 . C10 . C24 . 105.02(8) yes
C1 . C10 . C24 . 110.27(9) yes
C9 . C10 . H101 . 109.5(7) no
C1 . C10 . H101 . 110.9(7) no
C24 . C10 . H101 . 106.8(7) no
C5 . C11 . O12 . 127.85(10) yes
C5 . C11 . N15 . 108.12(9) yes
O12 . C11 . N15 . 124.02(10) yes
C6 . C13 . O14 . 127.57(10) yes
C6 . C13 . N15 . 108.52(9) yes
O14 . C13 . N15 . 123.90(10) yes
C13 . N15 . C11 . 112.93(9) yes
C13 . N15 . C16 . 122.30(9) yes
C11 . N15 . C16 . 124.53(9) yes
N15 . C16 . C17 . 119.62(10) yes
N15 . C16 . C21 . 119.07(10) yes
C17 . C16 . C21 . 121.26(11) yes
C16 . C17 . C18 . 118.74(12) yes
C16 . C17 . H171 . 119.8(7) no
C18 . C17 . H171 . 121.4(7) no
C17 . C18 . C19 . 120.18(13) yes
C17 . C18 . H181 . 119.1(8) no
C19 . C18 . H181 . 120.7(8) no
C18 . C19 . C20 . 120.58(12) yes
C18 . C19 . H191 . 118.0(9) no
C20 . C19 . H191 . 121.4(9) no
C19 . C20 . C21 . 119.89(13) yes
C19 . C20 . H201 . 119.9(10) no
C21 . C20 . H201 . 120.2(10) no
C20 . C21 . C16 . 119.28(13) yes
C20 . C21 . H211 . 123.8(8) no
C16 . C21 . H211 . 116.8(8) no
C9 . C22 . O23 . 128.08(9) yes
C9 . C22 . N26 . 108.69(8) yes
O23 . C22 . N26 . 123.22(9) yes
C10 . C24 . O25 . 127.32(9) yes
C10 . C24 . N26 . 108.71(8) yes
O25 . C24 . N26 . 123.97(10) yes
C22 . N26 . C24 . 112.47(8) yes
C22 . N26 . C27 . 122.70(8) yes
C24 . N26 . C27 . 124.48(8) yes
N26 . C27 . C28 . 118.72(9) yes
N26 . C27 . C32 . 120.79(9) yes
C28 . C27 . C32 . 120.47(10) yes
C27 . C28 . C29 . 119.63(11) yes
C27 . C28 . H281 . 117.5(8) no
C29 . C28 . H281 . 122.8(8) no
C28 . C29 . C30 . 119.90(11) yes
C28 . C29 . H291 . 118.7(8) no
C30 . C29 . H291 . 121.4(8) no
C29 . C30 . C31 . 120.49(11) yes
C29 . C30 . H301 . 118.6(8) no
C31 . C30 . H301 . 120.9(8) no
C30 . C31 . C32 . 120.05(12) yes
C30 . C31 . H311 . 119.8(9) no
C32 . C31 . H311 . 120.1(9) no
C31 . C32 . C27 . 119.46(11) yes
C31 . C32 . H321 . 120.8(8) no
C27 . C32 . H321 . 119.8(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.5044(16) yes
C1 . C10 . 1.5364(15) yes
C1 . H11 . 1.004(13) no
C1 . H12 . 0.990(12) no
C2 . C3 . 1.3311(15) yes
C2 . H21 . 0.984(13) no
C3 . C4 . 1.5036(14) yes
C3 . C8 . 1.5149(14) yes
C4 . C5 . 1.5352(14) yes
C4 . H41 . 0.990(12) no
C4 . H42 . 1.004(13) no
C5 . C6 . 1.5371(15) yes
C5 . C11 . 1.5166(15) yes
C5 . H51 . 0.966(12) no
C6 . C7 . 1.5319(15) yes
C6 . C13 . 1.5090(15) yes
C6 . H61 . 0.955(12) no
C7 . C8 . 1.5290(14) yes
C7 . H71 . 1.007(12) no
C7 . H72 . 0.995(12) no
C8 . C9 . 1.5519(14) yes
C8 . H81 . 1.011(11) no
C9 . C10 . 1.5376(14) yes
C9 . C22 . 1.5124(14) yes
C9 . H91 . 0.946(12) no
C10 . C24 . 1.5131(14) yes
C10 . H101 . 0.956(12) no
C11 . O12 . 1.2076(13) yes
C11 . N15 . 1.3952(13) yes
C13 . O14 . 1.2056(13) yes
C13 . N15 . 1.3966(13) yes
N15 . C16 . 1.4320(13) yes
C16 . C17 . 1.3825(16) yes
C16 . C21 . 1.3785(16) yes
C17 . C18 . 1.3901(17) yes
C17 . H171 . 1.013(13) no
C18 . C19 . 1.378(2) yes
C18 . H181 . 0.994(14) no
C19 . C20 . 1.374(2) yes
C19 . H191 . 0.974(16) no
C20 . C21 . 1.3890(19) yes
C20 . H201 . 0.961(17) no
C21 . H211 . 1.003(15) no
C22 . O23 . 1.2081(12) yes
C22 . N26 . 1.3984(13) yes
C24 . O25 . 1.2114(12) yes
C24 . N26 . 1.3911(13) yes
N26 . C27 . 1.4371(13) yes
C27 . C28 . 1.3799(15) yes
C27 . C32 . 1.3773(16) yes
C28 . C29 . 1.3873(16) yes
C28 . H281 . 0.950(13) no
C29 . C30 . 1.3719(19) yes
C29 . H291 . 0.955(14) no
C30 . C31 . 1.3730(19) yes
C30 . H301 . 0.962(15) no
C31 . C32 . 1.3885(17) yes
C31 . H311 . 0.976(16) no
C32 . H321 . 0.949(14) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O12 C17 3.366(2) . 4_564 no
O14 C29 3.326(2) . 3_556 no
O23 C6 3.300(1) . 2_566 no
O23 C5 3.317(1) . 2_566 no
O23 C19 3.474(2) . 3_546 no
O23 C7 3.478(1) . 2_566 no
O23 C4 3.481(1) . 2_566 no
O25 C24 3.163(1) . 2_667 no
O25 N26 3.424(1) . 2_667 no
O25 O25 3.432(2) . 2_667 no
O25 C10 3.455(1) . 2_667 no
O25 C18 3.470(2) . 3_646 no
C4 C18 3.572(2) . 4_564 no
C10 C28 3.590(1) . 2_667 no
C19 C19 3.529(3) . 2_576 no
C24 C24 3.342(2) . 2_667 no
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
O12 C11 N15 C13 . . . . -174.97(9) no
O12 C11 N15 C16 . . . . -0.5(1) no
O12 C11 C5 C4 . . . . 53.4(1) no
O12 C11 C5 C6 . . . . 175.8(1) no
O14 C13 N15 C11 . . . . 175.98(9) no
O14 C13 N15 C16 . . . . 1.4(1) no
O14 C13 C6 C5 . . . . -178.3(1) no
O14 C13 C6 C7 . . . . -54.3(1) no
O23 C22 N26 C24 . . . . -175.6(1) no
O23 C22 N26 C27 . . . . -2.1(2) no
O23 C22 C9 C8 . . . . -64.3(2) no
O23 C22 C9 C10 . . . . 173.0(1) no
O25 C24 N26 C22 . . . . 179.6(1) no
O25 C24 N26 C27 . . . . 6.3(2) no
O25 C24 C10 C1 . . . . 53.3(1) no
O25 C24 C10 C9 . . . . 176.6(1) no
N15 C11 C5 C4 . . . . -125.84(9) no
N15 C11 C5 C6 . . . . -3.4(1) no
N15 C13 C6 C5 . . . . 0.9(1) no
N15 C13 C6 C7 . . . . 125.01(9) no
N15 C16 C17 C18 . . . . -175.8(1) no
N15 C16 C21 C20 . . . . 174.9(1) no
N26 C22 C9 C8 . . . . 116.5(1) no
N26 C22 C9 C10 . . . . -6.2(1) no
N26 C24 C10 C1 . . . . -127.69(9) no
N26 C24 C10 C9 . . . . -4.4(1) no
N26 C27 C28 C29 . . . . 178.61(9) no
N26 C27 C32 C31 . . . . -179.0(1) no
C1 C2 C3 C4 . . . . -179.10(9) no
C1 C2 C3 C8 . . . . 3.1(1) no
C1 C10 C9 C8 . . . . 3.6(1) no
C1 C10 C9 C22 . . . . 127.1(1) no
C2 C1 C10 C9 . . . . -47.9(1) no
C2 C1 C10 C24 . . . . 70.0(1) no
C2 C3 C4 C5 . . . . -129.8(1) no
C2 C3 C8 C7 . . . . -178.78(9) no
C2 C3 C8 C9 . . . . -50.0(1) no
C3 C2 C1 C10 . . . . 46.6(1) no
C3 C4 C5 C6 . . . . -49.1(1) no
C3 C4 C5 C11 . . . . 68.6(1) no
C3 C8 C7 C6 . . . . -52.3(1) no
C3 C8 C9 C10 . . . . 43.7(1) no
C3 C8 C9 C22 . . . . -74.7(1) no
C4 C3 C8 C7 . . . . 3.2(1) no
C4 C3 C8 C9 . . . . 132.03(9) no
C4 C5 C6 C7 . . . . 0.7(1) no
C4 C5 C6 C13 . . . . 122.53(9) no
C5 C4 C3 C8 . . . . 48.0(1) no
C5 C6 C7 C8 . . . . 50.5(1) no
C5 C11 N15 C13 . . . . 4.3(1) no
C5 C11 N15 C16 . . . . 178.79(8) no
C6 C7 C8 C9 . . . . -178.70(9) no
C6 C13 N15 C11 . . . . -3.3(1) no
C6 C13 N15 C16 . . . . -177.94(8) no
C7 C6 C5 C11 . . . . -120.33(9) no
C7 C8 C9 C10 . . . . 170.97(9) no
C7 C8 C9 C22 . . . . 52.5(1) no
C8 C7 C6 C13 . . . . -68.1(1) no
C8 C9 C10 C24 . . . . -117.21(9) no
C9 C22 N26 C24 . . . . 3.7(1) no
C9 C22 N26 C27 . . . . 177.12(9) no
C10 C24 N26 C22 . . . . 0.6(1) no
C10 C24 N26 C27 . . . . -172.7(1) no
C11 N15 C16 C17 . . . . -63.1(2) no
C11 N15 C16 C21 . . . . 119.5(1) no
C11 C5 C6 C13 . . . . 1.50(9) no
C13 N15 C16 C17 . . . . 110.8(1) no
C13 N15 C16 C21 . . . . -66.5(2) no
C16 C17 C18 C19 . . . . 1.1(2) no
C16 C21 C20 C19 . . . . 0.7(3) no
C17 C16 C21 C20 . . . . -2.4(2) no
C17 C18 C19 C20 . . . . -2.8(2) no
C18 C17 C16 C21 . . . . 1.5(2) no
C18 C19 C20 C21 . . . . 1.8(3) no
C22 N26 C27 C28 . . . . -67.1(1) no
C22 N26 C27 C32 . . . . 111.3(1) no
C22 C9 C10 C24 . . . . 6.3(1) no
C24 N26 C27 C28 . . . . 105.5(1) no
C24 N26 C27 C32 . . . . -76.1(1) no
C27 C28 C29 C30 . . . . 0.2(2) no
C27 C32 C31 C30 . . . . 0.5(2) no
C28 C27 C32 C31 . . . . -0.6(2) no
C28 C29 C30 C31 . . . . -0.3(2) no
C29 C28 C27 C32 . . . . 0.2(2) no
C29 C30 C31 C32 . . . . -0.1(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 44632962
