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#$Date: 2025-08-19 22:30:04 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003936.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_4003936
loop_
_publ_author_name
'Su, Yuan'
'Bhunia, Surojit'
'Xu, Shuyuan'
'Chen, An'
'Reddy, C. Malla'
'Cai, Ting'
_publ_section_title
;
 Structure--Thermomechanical Property Correlation in Polymorphic Molecular
 Crystals Probed by the Nanoindentation Technique
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00584
_journal_year                    2021
_chemical_formula_moiety         'C2 H3 O2, C30 H35 N2 O3'
_chemical_formula_sum            'C32 H38 N2 O5'
_chemical_formula_weight         530.64
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.2919(5)
_cell_length_b                   10.2919(5)
_cell_length_c                   44.5234(18)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    182
_cell_measurement_theta_max      25.264
_cell_measurement_theta_min      2.285
_cell_volume                     4084.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      182.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9369
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.285
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0589 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.9372. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0421
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                3430
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00584_si_004.cif
_cod_data_source_block           22019370182k_0m
_cod_original_cell_volume        4084.2(4)
_cod_database_code               4003936
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C6(H6A,H6B), C8(H8A,H8B), C1(H1A,H1B), C5(H5A,H5B), C7(H7A,
 H7B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C10(H10), C30(H30), C13(H13), C27(H27),
 C11(H11), C26(H26), C14(H14), C18(H18)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
O3 O 0.3508(3) 0.1964(3) 0.60972(6) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.2576(3) -0.0871(3) 0.62185(6) 0.0337(6) Uani 1 1 d . . . . .
H2 H 0.283518 0.001279 0.618961 0.051 Uiso 1 1 calc GR . . . .
O4 O 0.4401(3) 0.2901(3) 0.65454(7) 0.0504(8) Uani 1 1 d . . . . .
O1 O 0.8128(3) 0.1356(3) 0.42518(6) 0.0350(6) Uani 1 1 d . . . . .
O5 O 1.0860(3) -0.4375(3) 0.53426(6) 0.0403(7) Uani 1 1 d . . . . .
H5 H 1.087151 -0.478522 0.518551 0.060 Uiso 1 1 calc GR . . . .
N1 N 0.6291(3) -0.3067(3) 0.53935(7) 0.0252(6) Uani 1 1 d . . . . .
N2 N 1.0693(3) 0.2778(3) 0.38512(7) 0.0272(7) Uani 1 1 d . . . . .
H2A H 1.071436 0.296815 0.406731 0.033 Uiso 1 1 calc R . . . .
C32 C 0.4410(4) 0.3023(4) 0.62704(8) 0.0284(8) Uani 1 1 d . . . . .
C16 C 0.7379(4) -0.3456(3) 0.53306(8) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.8377(4) -0.2993(3) 0.55743(8) 0.0239(8) Uani 1 1 d . . . . .
C28 C 0.3593(4) -0.1186(4) 0.60887(8) 0.0251(8) Uani 1 1 d . . . . .
C17 C 0.7547(4) -0.4185(4) 0.50827(8) 0.0283(8) Uani 1 1 d . . . . .
H17 H 0.690589 -0.445013 0.491849 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6639(4) -0.2324(3) 0.56691(8) 0.0243(8) Uani 1 1 d . . . . .
C20 C 0.9540(4) -0.3335(4) 0.55773(9) 0.0280(8) Uani 1 1 d . . . . .
H20 H 1.019198 -0.306101 0.573982 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3112(4) -0.2641(4) 0.59982(8) 0.0284(8) Uani 1 1 d . . . . .
H29 H 0.212134 -0.338460 0.602996 0.034 Uiso 1 1 calc R . . . .
C10 C 0.8224(4) 0.0384(4) 0.47306(9) 0.0299(8) Uani 1 1 d . . . . .
H10 H 0.922387 0.113269 0.474709 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4097(4) -0.2994(4) 0.58606(9) 0.0273(8) Uani 1 1 d . . . . .
H30 H 0.375538 -0.397639 0.579918 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5248(4) -0.1810(4) 0.46860(8) 0.0272(8) Uani 1 1 d . . . . .
H13 H 0.424000 -0.253861 0.467175 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5592(4) -0.1915(4) 0.58116(8) 0.0252(7) Uani 1 1 d . . . . .
C12 C 0.6062(4) -0.1797(3) 0.49342(8) 0.0237(7) Uani 1 1 d . . . . .
C27 C 0.5092(4) -0.0101(4) 0.60495(8) 0.0277(8) Uani 1 1 d . . . . .
H27 H 0.543586 0.087387 0.611640 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7549(4) -0.0671(4) 0.49574(8) 0.0287(8) Uani 1 1 d . . . . .
H11 H 0.810092 -0.062186 0.512678 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6074(4) -0.0464(4) 0.59113(9) 0.0275(8) Uani 1 1 d . . . . .
H26 H 0.707160 0.027353 0.588486 0.033 Uiso 1 1 calc R . . . .
C22 C 0.7907(4) -0.2257(3) 0.57865(8) 0.0249(7) Uani 1 1 d . . . . .
C19 C 0.9698(4) -0.4081(4) 0.53357(8) 0.0276(8) Uani 1 1 d . . . . .
C23 C 0.8606(4) -0.1666(4) 0.60864(9) 0.0327(8) Uani 1 1 d . . . . .
H23A H 0.872472 -0.241698 0.619058 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.797324 -0.141638 0.620177 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.957072 -0.078473 0.605960 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.5294(4) -0.3026(4) 0.51673(8) 0.0280(8) Uani 1 1 d . . . . .
H15A H 0.453035 -0.289346 0.526737 0.034 Uiso 1 1 calc R . . . .
H15B H 0.479083 -0.398647 0.506510 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7402(4) 0.0311(4) 0.44818(8) 0.0283(8) Uani 1 1 d . . . . .
C6 C 1.1464(4) 0.1876(4) 0.38024(9) 0.0329(9) Uani 1 1 d . . . . .
H6A H 1.075030 0.082997 0.384302 0.039 Uiso 1 1 calc R . . . .
H6B H 1.227136 0.219975 0.394737 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5900(4) -0.0759(4) 0.44578(8) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.534017 -0.077438 0.429252 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8096(4) 0.0684(4) 0.39694(9) 0.0367(9) Uani 1 1 d . . . . .
H8A H 0.707650 0.013551 0.389342 0.044 Uiso 1 1 calc R . . . .
H8B H 0.846755 -0.001090 0.399151 0.044 Uiso 1 1 calc R . . . .
C1 C 1.1432(4) 0.4277(4) 0.36953(9) 0.0331(9) Uani 1 1 d . . . . .
H1A H 1.103456 0.487796 0.377844 0.040 Uiso 1 1 calc R . . . .
H1B H 1.116526 0.411881 0.348416 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8707(4) -0.4500(4) 0.50905(8) 0.0304(8) Uani 1 1 d . . . . .
H18 H 0.883355 -0.500091 0.492938 0.036 Uiso 1 1 calc R . . . .
C5 C 1.2109(4) 0.1991(4) 0.34904(9) 0.0389(10) Uani 1 1 d . . . . .
H5A H 1.207471 0.105480 0.344261 0.047 Uiso 1 1 calc R . . . .
H5B H 1.148889 0.213475 0.334532 0.047 Uiso 1 1 calc R . . . .
C7 C 0.9074(4) 0.1922(4) 0.37568(9) 0.0338(9) Uani 1 1 d . . . . .
H7A H 0.869568 0.261369 0.374128 0.041 Uiso 1 1 calc R . . . .
H7B H 0.900921 0.149638 0.355924 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5543(4) 0.4458(4) 0.61221(10) 0.0429(10) Uani 1 1 d . . . . .
H31A H 0.602445 0.423685 0.596151 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.628160 0.508976 0.626695 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.504830 0.496558 0.604320 0.064 Uiso 1 1 calc GR . . . .
C2 C 1.3132(4) 0.5153(4) 0.37216(10) 0.0419(10) Uani 1 1 d . . . . .
H2B H 1.342423 0.489755 0.390975 0.050 Uiso 1 1 calc R . . . .
H2C H 1.346801 0.621747 0.372574 0.050 Uiso 1 1 calc R . . . .
C3 C 1.3907(5) 0.4838(5) 0.34642(11) 0.0520(12) Uani 1 1 d . . . . .
H3A H 1.497093 0.556437 0.347274 0.062 Uiso 1 1 calc R . . . .
H3B H 1.352592 0.499293 0.327637 0.062 Uiso 1 1 calc R . . . .
C4 C 1.3711(5) 0.3266(5) 0.34614(11) 0.0549(12) Uani 1 1 d . . . . .
H4A H 1.412441 0.313803 0.327535 0.066 Uiso 1 1 calc R . . . .
H4B H 1.429372 0.319335 0.362500 0.066 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C28 O2 H2 109.5 . . ?
C9 O1 C8 113.4(3) . . ?
C19 O5 H5 109.5 . . ?
C16 N1 C24 108.1(3) . . ?
C16 N1 C15 123.4(3) . . ?
C24 N1 C15 125.8(3) . . ?
C6 N2 H2A 107.4 . . ?
C1 N2 H2A 107.4 . . ?
C1 N2 C6 114.3(3) . . ?
C7 N2 H2A 107.4 . . ?
C7 N2 C6 111.7(3) . . ?
C7 N2 C1 108.4(3) . . ?
O3 C32 C31 116.7(4) . . ?
O4 C32 O3 123.2(3) . . ?
O4 C32 C31 120.0(4) . . ?
N1 C16 C21 107.7(3) . . ?
C17 C16 N1 130.4(3) . . ?
C17 C16 C21 121.9(3) . . ?
C16 C21 C20 119.5(3) . . ?
C16 C21 C22 107.7(3) . . ?
C20 C21 C22 132.7(3) . . ?
O2 C28 C29 118.5(3) . . ?
O2 C28 C27 122.3(3) . . ?
C29 C28 C27 119.1(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 H17 121.3 . . ?
N1 C24 C25 120.6(3) . . ?
C22 C24 N1 109.8(3) . . ?
C22 C24 C25 129.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C25 121.6(3) . . ?
C25 C30 H30 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C30 C25 C24 120.7(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 C30 117.8(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C15 118.5(3) . . ?
C11 C12 C15 122.9(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C21 C22 C23 125.5(3) . . ?
C24 C22 C21 106.5(3) . . ?
C24 C22 C23 127.8(3) . . ?
O5 C19 C20 117.7(3) . . ?
O5 C19 C18 121.9(3) . . ?
C20 C19 C18 120.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C15 C12 114.6(3) . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C12 C15 H15A 108.6 . . ?
C12 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C10 C9 O1 118.1(3) . . ?
C10 C9 C14 121.2(3) . . ?
C14 C9 O1 120.7(3) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
N2 C6 C5 115.3(3) . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C13 C14 H14 120.8 . . ?
C9 C14 C13 118.5(3) . . ?
C9 C14 H14 120.8 . . ?
O1 C8 H8A 110.2 . . ?
O1 C8 H8B 110.2 . . ?
O1 C8 C7 107.5(3) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
N2 C1 H1A 108.6 . . ?
N2 C1 H1B 108.6 . . ?
N2 C1 C2 114.5(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 C6 112.9(3) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 N2 113.5(3) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 C3 112.7(3) . . ?
H2B C2 H2C 107.8 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 H2C 109.0 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.2(3) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C5 C4 C3 115.3(3) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C32 1.278(4) . ?
O2 H2 0.8200 . ?
O2 C28 1.369(4) . ?
O4 C32 1.230(4) . ?
O1 C9 1.400(4) . ?
O1 C8 1.428(5) . ?
O5 H5 0.8200 . ?
O5 C19 1.373(4) . ?
N1 C16 1.392(4) . ?
N1 C24 1.395(5) . ?
N1 C15 1.454(4) . ?
N2 H2A 0.9800 . ?
N2 C6 1.508(4) . ?
N2 C1 1.505(4) . ?
N2 C7 1.504(5) . ?
C32 C31 1.502(5) . ?
C16 C21 1.403(5) . ?
C16 C17 1.393(5) . ?
C21 C20 1.406(5) . ?
C21 C22 1.438(5) . ?
C28 C29 1.382(5) . ?
C28 C27 1.390(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(5) . ?
C24 C25 1.482(5) . ?
C24 C22 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C10 C9 1.373(5) . ?
C30 H30 0.9300 . ?
C30 C25 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(5) . ?
C13 C14 1.388(5) . ?
C25 C26 1.389(5) . ?
C12 C11 1.387(4) . ?
C12 C15 1.517(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(5) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C22 C23 1.494(5) . ?
C19 C18 1.407(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 C14 1.383(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.518(5) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.500(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(5) . ?
C18 H18 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.514(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 C3 1.521(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327503
