#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:30:04 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003938.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_4003938
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                   10.3327(5)
_cell_length_b                   10.3327(5)
_cell_length_c                   44.479(2)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    240
_cell_measurement_theta_max      24.517
_cell_measurement_theta_min      2.276
_cell_volume                     4112.6(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      240.0
_diffrn_measured_fraction_theta_full 0.975
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.975
_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            9413
_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         26.372
_diffrn_reflns_theta_min         2.276
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0597 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.9231. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_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         0.167
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+0.1122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.579
_reflns_number_gt                3207
_reflns_number_total             4375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00584_si_004.cif
_cod_data_source_block           22019370240k_0m
_cod_original_cell_volume        4112.6(4)
_cod_database_code               4003938
_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 0.3540(3) 0.1997(3) 0.60993(7) 0.0409(7) Uani 1 1 d . . . . .
O2 O 0.2606(3) -0.0831(3) 0.62168(7) 0.0423(7) Uani 1 1 d . . . . .
H2 H 0.287455 0.005287 0.618937 0.063 Uiso 1 1 calc GR . . . .
O4 O 0.4404(4) 0.2939(3) 0.65465(8) 0.0633(10) Uani 1 1 d . . . . .
O1 O 0.8135(3) 0.1376(3) 0.42532(7) 0.0469(8) Uani 1 1 d . . . . .
O5 O 1.0824(3) -0.4357(4) 0.53432(8) 0.0510(8) Uani 1 1 d . . . . .
H5 H 1.086427 -0.472440 0.518250 0.076 Uiso 1 1 calc GR . . . .
N1 N 0.6281(3) -0.3046(3) 0.53928(8) 0.0312(7) Uani 1 1 d . . . . .
N2 N 1.0678(4) 0.2788(3) 0.38500(8) 0.0346(8) Uani 1 1 d . . . . .
H2A H 1.070037 0.298035 0.406623 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4418(4) 0.3052(4) 0.62709(9) 0.0347(9) Uani 1 1 d . . . . .
C16 C 0.7374(4) -0.3424(4) 0.53309(9) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.8367(4) -0.2967(4) 0.55746(9) 0.0294(9) Uani 1 1 d . . . . .
C28 C 0.3615(4) -0.1154(4) 0.60868(9) 0.0309(9) Uani 1 1 d . . . . .
C17 C 0.7536(4) -0.4165(4) 0.50829(9) 0.0348(9) Uani 1 1 d . . . . .
H17 H 0.689578 -0.443347 0.491858 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6633(4) -0.2301(4) 0.56692(9) 0.0308(9) Uani 1 1 d . . . . .
C20 C 0.9519(4) -0.3314(4) 0.55780(10) 0.0336(9) Uani 1 1 d . . . . .
H20 H 1.017074 -0.304201 0.574034 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3131(4) -0.2601(4) 0.59991(10) 0.0374(10) Uani 1 1 d . . . . .
H29 H 0.214594 -0.334011 0.603274 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8220(4) 0.0413(4) 0.47312(10) 0.0389(10) Uani 1 1 d . . . . .
H10 H 0.921208 0.116731 0.474905 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4115(4) -0.2955(4) 0.58605(10) 0.0343(9) Uani 1 1 d . . . . .
H30 H 0.377403 -0.393282 0.579826 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5264(4) -0.1785(4) 0.46843(10) 0.0333(9) Uani 1 1 d . . . . .
H13 H 0.426012 -0.251155 0.466896 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5604(4) -0.1879(4) 0.58125(9) 0.0311(9) Uani 1 1 d . . . . .
C12 C 0.6071(4) -0.1772(4) 0.49352(9) 0.0296(8) Uani 1 1 d . . . . .
C27 C 0.5103(4) -0.0074(4) 0.60459(9) 0.0330(9) Uani 1 1 d . . . . .
H27 H 0.544647 0.090078 0.611048 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7543(4) -0.0645(4) 0.49581(10) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.809093 -0.059146 0.512821 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6074(4) -0.0447(4) 0.59091(9) 0.0335(9) Uani 1 1 d . . . . .
H26 H 0.706698 0.028763 0.588177 0.040 Uiso 1 1 calc R . . . .
C22 C 0.7901(4) -0.2233(4) 0.57866(9) 0.0308(8) Uani 1 1 d . . . . .
C19 C 0.9666(4) -0.4066(4) 0.53362(10) 0.0355(10) Uani 1 1 d . . . . .
C23 C 0.8596(5) -0.1645(5) 0.60864(10) 0.0427(10) Uani 1 1 d . . . . .
H23A H 0.872314 -0.239023 0.618980 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.796095 -0.140636 0.620263 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.955264 -0.076223 0.605966 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.5297(4) -0.2995(4) 0.51666(9) 0.0347(9) Uani 1 1 d . . . . .
H15A H 0.453804 -0.286004 0.526647 0.042 Uiso 1 1 calc R . . . .
H15B H 0.479389 -0.395020 0.506367 0.042 Uiso 1 1 calc R . . . .
C9 C 0.7407(4) 0.0329(4) 0.44814(9) 0.0353(9) Uani 1 1 d . . . . .
C6 C 1.1444(5) 0.1888(5) 0.38029(10) 0.0409(10) Uani 1 1 d . . . . .
H6A H 1.073125 0.084661 0.384431 0.049 Uiso 1 1 calc R . . . .
H6B H 1.224699 0.221187 0.394825 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5922(4) -0.0738(4) 0.44559(10) 0.0378(10) Uani 1 1 d . . . . .
H14 H 0.536980 -0.075869 0.428902 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8085(5) 0.0711(5) 0.39680(10) 0.0467(11) Uani 1 1 d . . . . .
H8A H 0.706788 0.018015 0.389262 0.056 Uiso 1 1 calc R . . . .
H8B H 0.844285 0.000771 0.398710 0.056 Uiso 1 1 calc R . . . .
C1 C 1.1429(5) 0.4282(4) 0.36944(11) 0.0427(10) Uani 1 1 d . . . . .
H1A H 1.103962 0.488630 0.377779 0.051 Uiso 1 1 calc R . . . .
H1B H 1.116074 0.412624 0.348315 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8686(4) -0.4483(4) 0.50922(10) 0.0388(10) Uani 1 1 d . . . . .
H18 H 0.881055 -0.498801 0.493174 0.047 Uiso 1 1 calc R . . . .
C5 C 1.2084(5) 0.1995(5) 0.34922(11) 0.0519(12) Uani 1 1 d . . . . .
H5A H 1.147093 0.214405 0.334668 0.062 Uiso 1 1 calc R . . . .
H5B H 1.204061 0.105803 0.344475 0.062 Uiso 1 1 calc R . . . .
C7 C 0.9072(4) 0.1958(5) 0.37565(10) 0.0442(11) Uani 1 1 d . . . . .
H7A H 0.900172 0.154382 0.355750 0.053 Uiso 1 1 calc R . . . .
H7B H 0.870547 0.265634 0.374387 0.053 Uiso 1 1 calc R . . . .
C31 C 0.5557(5) 0.4489(5) 0.61227(12) 0.0557(13) Uani 1 1 d . . . . .
H31A H 0.603900 0.426911 0.596237 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.628960 0.511588 0.626830 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.506684 0.499626 0.604322 0.084 Uiso 1 1 calc GR . . . .
C2 C 1.3118(5) 0.5149(5) 0.37191(12) 0.0535(12) Uani 1 1 d . . . . .
H2B H 1.345560 0.620945 0.371979 0.064 Uiso 1 1 calc R . . . .
H2C H 1.340974 0.490713 0.390889 0.064 Uiso 1 1 calc R . . . .
C3 C 1.3882(6) 0.4816(6) 0.34656(13) 0.0683(16) Uani 1 1 d . . . . .
H3A H 1.494273 0.553466 0.347457 0.082 Uiso 1 1 calc R . . . .
H3B H 1.350938 0.496961 0.327665 0.082 Uiso 1 1 calc R . . . .
C4 C 1.3683(6) 0.3255(6) 0.34633(14) 0.0729(17) Uani 1 1 d . . . . .
H4A H 1.409404 0.312379 0.327726 0.088 Uiso 1 1 calc R . . . .
H4B H 1.426069 0.317997 0.362741 0.088 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 113.3(3) . . ?
C19 O5 H5 109.5 . . ?
C16 N1 C24 107.7(3) . . ?
C16 N1 C15 123.6(3) . . ?
C24 N1 C15 125.7(3) . . ?
C6 N2 H2A 107.2 . . ?
C1 N2 H2A 107.2 . . ?
C1 N2 C6 114.1(3) . . ?
C7 N2 H2A 107.2 . . ?
C7 N2 C6 112.4(3) . . ?
C7 N2 C1 108.4(3) . . ?
O3 C32 C31 117.0(4) . . ?
O4 C32 O3 123.3(4) . . ?
O4 C32 C31 119.7(4) . . ?
N1 C16 C21 108.2(3) . . ?
N1 C16 C17 130.1(3) . . ?
C17 C16 C21 121.7(3) . . ?
C16 C21 C20 119.6(3) . . ?
C16 C21 C22 107.6(3) . . ?
C20 C21 C22 132.8(3) . . ?
O2 C28 C29 118.5(3) . . ?
O2 C28 C27 122.0(3) . . ?
C29 C28 C27 119.4(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 H17 121.3 . . ?
N1 C24 C25 120.9(3) . . ?
C22 C24 N1 109.8(3) . . ?
C22 C24 C25 128.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(4) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C25 121.4(4) . . ?
C25 C30 H30 119.3 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.5(4) . . ?
C30 C25 C24 120.0(3) . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 C30 117.8(4) . . ?
C13 C12 C15 118.3(3) . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 C15 123.6(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C21 C22 C23 125.5(3) . . ?
C24 C22 C21 106.6(4) . . ?
C24 C22 C23 127.7(4) . . ?
O5 C19 C20 117.4(4) . . ?
O5 C19 C18 121.8(4) . . ?
C20 C19 C18 120.8(4) . . ?
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 114.5(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 117.7(4) . . ?
C10 C9 C14 121.4(4) . . ?
C14 C9 O1 120.9(4) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
N2 C6 C5 115.3(3) . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C13 C14 H14 120.7 . . ?
C9 C14 C13 118.7(4) . . ?
C9 C14 H14 120.7 . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
O1 C8 C7 107.2(4) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
N2 C1 H1A 108.5 . . ?
N2 C1 H1B 108.5 . . ?
N2 C1 C2 115.0(3) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C6 C5 C4 113.0(4) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N2 C7 C8 113.5(4) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
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 . . ?
H2B C2 H2C 107.8 . . ?
C3 C2 C1 112.9(4) . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 H2C 109.0 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C2 C3 C4 115.9(4) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C5 C4 C3 114.9(4) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
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 1.267(5) . ?
O2 H2 0.8200 . ?
O2 C28 1.371(4) . ?
O4 C32 1.231(5) . ?
O1 C9 1.397(5) . ?
O1 C8 1.431(5) . ?
O5 H5 0.8200 . ?
O5 C19 1.372(5) . ?
N1 C16 1.394(5) . ?
N1 C24 1.399(5) . ?
N1 C15 1.450(5) . ?
N2 H2A 0.9800 . ?
N2 C6 1.507(5) . ?
N2 C1 1.505(5) . ?
N2 C7 1.497(5) . ?
C32 C31 1.509(6) . ?
C16 C21 1.402(5) . ?
C16 C17 1.400(5) . ?
C21 C20 1.404(5) . ?
C21 C22 1.437(5) . ?
C28 C29 1.375(5) . ?
C28 C27 1.388(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C24 C25 1.479(5) . ?
C24 C22 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C10 C9 1.370(6) . ?
C30 H30 0.9300 . ?
C30 C25 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(5) . ?
C13 C14 1.389(6) . ?
C25 C26 1.376(5) . ?
C12 C11 1.382(5) . ?
C12 C15 1.512(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.383(5) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C22 C23 1.493(6) . ?
C19 C18 1.397(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 C14 1.375(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.512(6) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.507(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(6) . ?
C18 H18 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.514(7) . ?
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 1.512(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327503
