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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/4/00/39/4003930.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_4003930
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         'C30 H35 N2 O3, C2 H3 O2'
_chemical_formula_sum            'C32 H38 N2 O5'
_chemical_formula_weight         530.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 108.7980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2237(4)
_cell_length_b                   18.6466(5)
_cell_length_c                   12.0838(3)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    182
_cell_measurement_theta_max      26.203
_cell_measurement_theta_min      2.818
_cell_volume                     2820.66(13)
_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 0.979
_diffrn_measured_fraction_theta_max 0.972
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16043
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.268
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0879 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.7167. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0554
_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)+(0.1097P)²+0.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4103
_reflns_number_total             5635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00584_si_002.cif
_cod_data_source_block           182
_cod_database_code               4003930
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.977
_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. Rigid bond restraints
 C27, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C29, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C29 \\sim C28: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C28 \\sim C27: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,
 H30B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C28(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C13(H13), C8(H8), C21(H21), C4(H4A), C16(H16), C15(H15),
 C24(H24), C5(H5), C23(H23)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.45475(13) 0.72165(10) 0.81386(14) 0.0588(4) Uani 1 1 d . . . . .
H3 H 0.403536 0.740956 0.765759 0.088 Uiso 1 1 calc GR . . . .
O2 O 0.29427(13) 0.78806(9) 0.66816(14) 0.0590(4) Uani 1 1 d . . . . .
O5 O 0.42879(13) 0.55054(10) 0.06067(13) 0.0595(4) Uani 1 1 d . . . . .
N2 N 0.79697(13) 0.61863(9) 0.54962(14) 0.0409(4) Uani 1 1 d . . . . .
O4 O 1.17954(13) 0.70094(10) 0.49892(15) 0.0612(5) Uani 1 1 d . . . . .
H4 H 1.206428 0.732782 0.546021 0.092 Uiso 1 1 calc GR . . . .
N1 N 0.22110(14) 0.57830(12) -0.09504(16) 0.0550(5) Uani 1 1 d . . . . .
H1 H 0.230777 0.591853 -0.013908 0.066 Uiso 1 1 calc R . . . .
O1 O 0.21900(15) 0.89466(11) 0.62157(15) 0.0707(5) Uani 1 1 d . . . . .
C12 C 0.93326(16) 0.69717(10) 0.57753(16) 0.0392(4) Uani 1 1 d . . . . .
C17 C 0.89092(16) 0.63161(10) 0.52535(16) 0.0391(4) Uani 1 1 d . . . . .
C9 C 0.78137(16) 0.67495(10) 0.61796(16) 0.0403(5) Uani 1 1 d . . . . .
C7 C 0.58523(17) 0.68431(11) 0.59512(18) 0.0443(5) Uani 1 1 d . . . . .
H7 H 0.568091 0.679755 0.514521 0.053 Uiso 1 1 calc R . . . .
C20 C 0.64971(17) 0.61089(11) 0.31703(18) 0.0436(5) Uani 1 1 d . . . . .
H20 H 0.697642 0.648750 0.340633 0.052 Uiso 1 1 calc R . . . .
C6 C 0.69158(17) 0.67832(11) 0.66548(17) 0.0426(5) Uani 1 1 d . . . . .
C10 C 0.86236(16) 0.72368(11) 0.63626(17) 0.0416(5) Uani 1 1 d . . . . .
C13 C 1.03027(16) 0.72258(11) 0.56872(16) 0.0423(5) Uani 1 1 d . . . . .
H13 H 1.057949 0.766489 0.601069 0.051 Uiso 1 1 calc R . . . .
C19 C 0.65325(16) 0.55569(10) 0.39416(17) 0.0409(5) Uani 1 1 d . . . . .
C8 C 0.50495(17) 0.69682(11) 0.64236(19) 0.0462(5) Uani 1 1 d . . . . .
H8 H 0.434423 0.699964 0.593790 0.055 Uiso 1 1 calc R . . . .
C21 C 0.57612(17) 0.61132(12) 0.20469(18) 0.0461(5) Uani 1 1 d . . . . .
H21 H 0.575376 0.648893 0.153832 0.055 Uiso 1 1 calc R . . . .
C4 C 0.63368(18) 0.69565(11) 0.83452(18) 0.0480(5) Uani 1 1 d . . . . .
H4A H 0.649995 0.698218 0.915247 0.058 Uiso 1 1 calc R . . . .
C16 C 0.94466(18) 0.59014(11) 0.46611(17) 0.0450(5) Uani 1 1 d . . . . .
H16 H 0.916334 0.546961 0.431165 0.054 Uiso 1 1 calc R . . . .
C3 C 0.52923(18) 0.70478(11) 0.76267(19) 0.0459(5) Uani 1 1 d . . . . .
C14 C 1.08387(17) 0.68085(12) 0.51082(17) 0.0455(5) Uani 1 1 d . . . . .
C15 C 1.04111(18) 0.61518(12) 0.46097(17) 0.0474(5) Uani 1 1 d . . . . .
H15 H 1.078876 0.587698 0.423348 0.057 Uiso 1 1 calc R . . . .
C24 C 0.58006(19) 0.49990(12) 0.35678(19) 0.0525(6) Uani 1 1 d . . . . .
H24 H 0.581074 0.462223 0.407561 0.063 Uiso 1 1 calc R . . . .
C18 C 0.73180(18) 0.55445(11) 0.51698(17) 0.0446(5) Uani 1 1 d . . . . .
H18A H 0.692487 0.547914 0.571552 0.053 Uiso 1 1 calc R . . . .
H18B H 0.778597 0.513398 0.524532 0.053 Uiso 1 1 calc R . . . .
C5 C 0.71381(17) 0.68272(12) 0.78655(17) 0.0463(5) Uani 1 1 d . . . . .
H5 H 0.783701 0.676849 0.835658 0.056 Uiso 1 1 calc R . . . .
C22 C 0.50429(17) 0.55557(13) 0.16941(18) 0.0476(5) Uani 1 1 d . . . . .
C2 C 0.27217(17) 0.85093(13) 0.69415(19) 0.0501(5) Uani 1 1 d . . . . .
C23 C 0.50604(19) 0.49934(12) 0.2460(2) 0.0550(6) Uani 1 1 d . . . . .
H23 H 0.457695 0.461693 0.222576 0.066 Uiso 1 1 calc R . . . .
C11 C 0.8772(2) 0.79096(12) 0.7070(2) 0.0571(6) Uani 1 1 d . . . . .
H11A H 0.909019 0.779573 0.788344 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.809037 0.813313 0.694847 0.086 Uiso 1 1 calc GR . . . .
H11C H 0.922934 0.823182 0.683275 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.41346(19) 0.61335(17) -0.0107(2) 0.0656(7) Uani 1 1 d . . . . .
H25A H 0.477484 0.623465 -0.030541 0.079 Uiso 1 1 calc R . . . .
H25B H 0.398587 0.654270 0.031178 0.079 Uiso 1 1 calc R . . . .
C32 C 0.1266(2) 0.61985(15) -0.1712(2) 0.0641(7) Uani 1 1 d . . . . .
H32A H 0.116887 0.608674 -0.252376 0.077 Uiso 1 1 calc R . . . .
H32B H 0.142150 0.670677 -0.160109 0.077 Uiso 1 1 calc R . . . .
C31 C 0.0234(2) 0.60477(14) -0.1473(2) 0.0627(7) Uani 1 1 d . . . . .
H31A H -0.024250 0.645257 -0.174526 0.075 Uiso 1 1 calc R . . . .
H31B H 0.038465 0.601121 -0.063464 0.075 Uiso 1 1 calc R . . . .
C30 C -0.0339(2) 0.53735(17) -0.2038(2) 0.0750(8) Uani 1 1 d . . . . .
H30A H -0.105638 0.538735 -0.198860 0.090 Uiso 1 1 calc R . . . .
H30B H -0.040567 0.538775 -0.286144 0.090 Uiso 1 1 calc R . . . .
C1 C 0.3135(2) 0.87229(15) 0.8204(2) 0.0645(7) Uani 1 1 d . . . . .
H1A H 0.274050 0.847544 0.862858 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.305256 0.923099 0.827034 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.387778 0.859915 0.852115 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.3206(2) 0.6000(2) -0.1203(2) 0.0872(11) Uani 1 1 d . . . . .
H26A H 0.306364 0.643290 -0.167344 0.105 Uiso 1 1 calc R . . . .
H26B H 0.339806 0.562526 -0.165527 0.105 Uiso 1 1 calc R . . . .
C27 C 0.2082(2) 0.49755(15) -0.1028(2) 0.0701(7) Uani 1 1 d . U . . .
H27A H 0.194949 0.483287 -0.183423 0.084 Uiso 1 1 calc R . . . .
H27B H 0.275269 0.475887 -0.056640 0.084 Uiso 1 1 calc R . . . .
C29 C 0.0145(2) 0.46727(16) -0.1561(2) 0.0717(7) Uani 1 1 d . U . . .
H29A H 0.020374 0.438700 -0.220890 0.086 Uiso 1 1 calc R . . . .
H29B H -0.034897 0.442705 -0.124741 0.086 Uiso 1 1 calc R . . . .
C28 C 0.1221(2) 0.46797(15) -0.0630(2) 0.0689(7) Uani 1 1 d . U . . .
H28A H 0.117479 0.496145 0.002609 0.083 Uiso 1 1 calc R . . . .
H28B H 0.140779 0.419311 -0.035660 0.083 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
C3 O3 H3 109.5 . . ?
C22 O5 C25 116.05(19) . . ?
C17 N2 C9 107.93(16) . . ?
C17 N2 C18 125.43(17) . . ?
C9 N2 C18 126.46(17) . . ?
C14 O4 H4 109.5 . . ?
C32 N1 H1 107.1 . . ?
C32 N1 C27 114.78(19) . . ?
C26 N1 H1 107.1 . . ?
C26 N1 C32 110.29(19) . . ?
C26 N1 C27 110.1(2) . . ?
C27 N1 H1 107.1 . . ?
C17 C12 C10 106.99(18) . . ?
C13 C12 C17 120.07(18) . . ?
C13 C12 C10 132.90(19) . . ?
N2 C17 C12 108.14(17) . . ?
N2 C17 C16 130.66(19) . . ?
C16 C17 C12 121.14(19) . . ?
N2 C9 C6 123.64(18) . . ?
C10 C9 N2 109.84(18) . . ?
C10 C9 C6 126.49(18) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.44(19) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.60(19) . . ?
C21 C20 H20 119.2 . . ?
C7 C6 C9 123.07(18) . . ?
C7 C6 C5 117.6(2) . . ?
C5 C6 C9 118.99(18) . . ?
C12 C10 C11 125.90(19) . . ?
C9 C10 C12 107.10(17) . . ?
C9 C10 C11 126.98(19) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.55(19) . . ?
C14 C13 H13 120.7 . . ?
C20 C19 C24 118.00(19) . . ?
C20 C19 C18 122.51(18) . . ?
C24 C19 C18 119.49(18) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C3 120.1(2) . . ?
C3 C8 H8 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.49(19) . . ?
C22 C21 H21 120.3 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C5 C4 C3 120.19(19) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 C17 117.87(19) . . ?
C15 C16 H16 121.1 . . ?
O3 C3 C8 122.9(2) . . ?
O3 C3 C4 117.79(19) . . ?
C4 C3 C8 119.3(2) . . ?
O4 C14 C13 122.7(2) . . ?
O4 C14 C15 116.87(19) . . ?
C13 C14 C15 120.5(2) . . ?
C16 C15 C14 121.86(19) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
N2 C18 C19 114.42(16) . . ?
N2 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
O5 C22 C21 124.3(2) . . ?
O5 C22 C23 115.8(2) . . ?
C21 C22 C23 119.95(19) . . ?
O2 C2 C1 117.3(2) . . ?
O1 C2 O2 123.8(2) . . ?
O1 C2 C1 118.9(2) . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C25 H25A 110.1 . . ?
O5 C25 H25B 110.1 . . ?
O5 C25 C26 108.2(2) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
N1 C32 H32A 108.7 . . ?
N1 C32 H32B 108.7 . . ?
N1 C32 C31 114.26(19) . . ?
H32A C32 H32B 107.6 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 C30 114.9(2) . . ?
H31A C31 H31B 107.5 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C29 C30 C31 117.7(2) . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C26 C25 112.6(2) . . ?
N1 C26 H26A 109.1 . . ?
N1 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N1 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 N1 115.7(2) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C30 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C30 C29 C28 117.9(2) . . ?
H29A C29 H29B 107.2 . . ?
C28 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
C27 C28 C29 113.8(2) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
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 H3 0.8200 . ?
O3 C3 1.358(3) . ?
O2 C2 1.272(3) . ?
O5 C22 1.374(2) . ?
O5 C25 1.429(3) . ?
N2 C17 1.387(3) . ?
N2 C9 1.392(2) . ?
N2 C18 1.453(3) . ?
O4 H4 0.8200 . ?
O4 C14 1.371(3) . ?
N1 H1 0.9800 . ?
N1 C32 1.506(3) . ?
N1 C26 1.499(3) . ?
N1 C27 1.515(3) . ?
O1 C2 1.237(3) . ?
C12 C17 1.406(3) . ?
C12 C10 1.434(3) . ?
C12 C13 1.403(3) . ?
C17 C16 1.394(3) . ?
C9 C6 1.477(3) . ?
C9 C10 1.367(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.394(3) . ?
C7 C8 1.378(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(3) . ?
C20 C21 1.392(3) . ?
C6 C5 1.399(3) . ?
C10 C11 1.495(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C19 C24 1.393(3) . ?
C19 C18 1.513(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C4 H4A 0.9300 . ?
C4 C3 1.385(3) . ?
C4 C5 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(3) . ?
C14 C15 1.401(3) . ?
C15 H15 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.381(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C5 H5 0.9300 . ?
C22 C23 1.394(3) . ?
C2 C1 1.499(3) . ?
C23 H23 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.509(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.510(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.512(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.487(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.478(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.503(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327503
