#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:30:04 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003935.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_4003935
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     iterative
_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                   10.2757(5)
_cell_length_b                   10.2757(5)
_cell_length_c                   44.5409(17)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    153
_cell_measurement_theta_max      25.584
_cell_measurement_theta_min      2.288
_cell_volume                     4073.0(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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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            9367
_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         26.385
_diffrn_reflns_theta_min         2.289
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0574 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.9198. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_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          0.04
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0432
_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)+(0.0366P)²+0.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                3546
_reflns_number_total             4326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00584_si_004.cif
_cod_data_source_block           d153k
_cod_original_cell_volume        4073.0(4)
_cod_database_code               4003935
_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 0.3497(3) 0.1948(3) 0.60964(6) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.2564(3) -0.0893(3) 0.62197(6) 0.0287(6) Uani 1 1 d . . . . .
H2 H 0.284342 0.000082 0.619775 0.043 Uiso 1 1 calc GR . . . .
O4 O 0.4401(3) 0.2880(3) 0.65458(6) 0.0438(7) Uani 1 1 d . . . . .
O1 O 0.8123(3) 0.1351(3) 0.42515(6) 0.0307(6) Uani 1 1 d . . . . .
O5 O 1.0877(3) -0.4379(3) 0.53419(6) 0.0353(6) Uani 1 1 d . . . . .
H5 H 1.092052 -0.474211 0.518086 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.6288(3) -0.3084(3) 0.53935(7) 0.0224(6) Uani 1 1 d . . . . .
N2 N 1.0692(3) 0.2765(3) 0.38497(7) 0.0245(6) Uani 1 1 d . . . . .
H2A H 1.070914 0.295208 0.406583 0.029 Uiso 1 1 calc R . . . .
C32 C 0.4405(4) 0.3008(4) 0.62704(8) 0.0252(8) Uani 1 1 d . . . . .
C16 C 0.7385(3) -0.3465(3) 0.53310(8) 0.0209(7) Uani 1 1 d . . . . .
C21 C 0.8387(3) -0.2999(3) 0.55751(7) 0.0206(7) Uani 1 1 d . . . . .
C28 C 0.3581(4) -0.1209(4) 0.60889(8) 0.0216(7) Uani 1 1 d . . . . .
C17 C 0.7559(4) -0.4195(4) 0.50829(8) 0.0251(8) Uani 1 1 d . . . . .
H17 H 0.691868 -0.445879 0.491845 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6643(3) -0.2334(3) 0.56690(8) 0.0216(7) Uani 1 1 d . . . . .
C20 C 0.9557(4) -0.3333(3) 0.55780(8) 0.0239(7) Uani 1 1 d . . . . .
H20 H 1.021568 -0.305069 0.573980 0.029 Uiso 1 1 calc R . . . .
C29 C 0.3105(4) -0.2659(4) 0.59981(8) 0.0246(8) Uani 1 1 d . . . . .
H29 H 0.211409 -0.340642 0.602988 0.030 Uiso 1 1 calc R . . . .
C10 C 0.8224(4) 0.0377(4) 0.47314(8) 0.0261(8) Uani 1 1 d . . . . .
H10 H 0.922282 0.113147 0.474840 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4095(4) -0.3005(4) 0.58601(8) 0.0241(7) Uani 1 1 d . . . . .
H30 H 0.375149 -0.398685 0.579707 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5237(4) -0.1819(4) 0.46872(8) 0.0245(8) Uani 1 1 d . . . . .
H13 H 0.422460 -0.254175 0.467444 0.029 Uiso 1 1 calc R . . . .
C25 C 0.5597(3) -0.1926(4) 0.58123(8) 0.0225(7) Uani 1 1 d . . . . .
C12 C 0.6063(3) -0.1810(3) 0.49346(8) 0.0219(7) Uani 1 1 d . . . . .
C27 C 0.5086(3) -0.0113(4) 0.60498(8) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.542776 0.086257 0.611648 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7553(4) -0.0680(4) 0.49570(8) 0.0257(8) Uani 1 1 d . . . . .
H11 H 0.810906 -0.063264 0.512569 0.031 Uiso 1 1 calc R . . . .
C26 C 0.6072(3) -0.0477(3) 0.59117(8) 0.0240(7) Uani 1 1 d . . . . .
H26 H 0.706979 0.026400 0.588534 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7910(3) -0.2260(3) 0.57869(8) 0.0212(7) Uani 1 1 d . . . . .
C19 C 0.9713(4) -0.4089(4) 0.53355(8) 0.0258(8) Uani 1 1 d . . . . .
C23 C 0.8610(4) -0.1679(4) 0.60864(8) 0.0287(8) Uani 1 1 d . . . . .
H23A H 0.873099 -0.243388 0.618895 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.797541 -0.143485 0.620290 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.957519 -0.079456 0.606022 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.5292(4) -0.3041(4) 0.51666(8) 0.0246(8) Uani 1 1 d . . . . .
H15A H 0.452511 -0.291004 0.526628 0.030 Uiso 1 1 calc R . . . .
H15B H 0.479015 -0.400195 0.506410 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7399(4) 0.0303(4) 0.44810(8) 0.0257(8) Uani 1 1 d . . . . .
C6 C 1.1482(4) 0.1875(4) 0.38018(8) 0.0277(8) Uani 1 1 d . . . . .
H6A H 1.077813 0.082557 0.384399 0.033 Uiso 1 1 calc R . . . .
H6B H 1.229619 0.221321 0.394583 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5893(4) -0.0773(4) 0.44585(8) 0.0256(8) Uani 1 1 d . . . . .
H14 H 0.533052 -0.079414 0.429301 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8094(4) 0.0667(4) 0.39695(9) 0.0319(8) Uani 1 1 d . . . . .
H8A H 0.707408 0.011013 0.389364 0.038 Uiso 1 1 calc R . . . .
H8B H 0.847432 -0.002174 0.399300 0.038 Uiso 1 1 calc R . . . .
C1 C 1.1427(4) 0.4266(4) 0.36962(9) 0.0283(8) Uani 1 1 d . . . . .
H1A H 1.102294 0.486152 0.378067 0.034 Uiso 1 1 calc R . . . .
H1B H 1.115675 0.411241 0.348528 0.034 Uiso 1 1 calc R . . . .
C18 C 0.8720(4) -0.4514(4) 0.50901(9) 0.0276(8) Uani 1 1 d . . . . .
H18 H 0.884579 -0.501966 0.492946 0.033 Uiso 1 1 calc R . . . .
C5 C 1.2118(4) 0.1990(4) 0.34902(9) 0.0357(9) Uani 1 1 d . . . . .
H5A H 1.149275 0.213106 0.334586 0.043 Uiso 1 1 calc R . . . .
H5B H 1.208722 0.105381 0.344196 0.043 Uiso 1 1 calc R . . . .
C7 C 0.9072(4) 0.1910(4) 0.37554(8) 0.0296(8) Uani 1 1 d . . . . .
H7A H 0.900602 0.148343 0.355793 0.036 Uiso 1 1 calc R . . . .
H7B H 0.869320 0.260316 0.374013 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5541(4) 0.4444(4) 0.61207(9) 0.0379(9) Uani 1 1 d . . . . .
H31A H 0.603504 0.421974 0.596291 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.627107 0.508767 0.626577 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.504218 0.494096 0.603784 0.057 Uiso 1 1 calc GR . . . .
C2 C 1.3132(4) 0.5160(4) 0.37211(10) 0.0358(9) Uani 1 1 d . . . . .
H2B H 1.345893 0.622396 0.372285 0.043 Uiso 1 1 calc R . . . .
H2C H 1.343178 0.491898 0.391005 0.043 Uiso 1 1 calc R . . . .
C3 C 1.3915(4) 0.4842(5) 0.34652(10) 0.0451(11) Uani 1 1 d . . . . .
H3A H 1.353932 0.499930 0.327690 0.054 Uiso 1 1 calc R . . . .
H3B H 1.498024 0.557052 0.347491 0.054 Uiso 1 1 calc R . . . .
C4 C 1.3725(4) 0.3276(5) 0.34613(10) 0.0475(11) Uani 1 1 d . . . . .
H4A H 1.414055 0.315283 0.327500 0.057 Uiso 1 1 calc R . . . .
H4B H 1.431143 0.320424 0.362444 0.057 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 113.0(3) . . ?
C19 O5 H5 109.5 . . ?
C16 N1 C24 107.8(3) . . ?
C16 N1 C15 123.4(3) . . ?
C24 N1 C15 125.9(3) . . ?
C6 N2 H2A 107.2 . . ?
C1 N2 H2A 107.2 . . ?
C1 N2 C6 114.3(3) . . ?
C1 N2 C7 108.3(3) . . ?
C7 N2 H2A 107.2 . . ?
C7 N2 C6 112.3(3) . . ?
O3 C32 C31 116.4(3) . . ?
O4 C32 O3 123.3(3) . . ?
O4 C32 C31 120.3(3) . . ?
N1 C16 C21 107.9(3) . . ?
N1 C16 C17 130.4(3) . . ?
C17 C16 C21 121.7(3) . . ?
C16 C21 C22 107.6(3) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C22 132.8(3) . . ?
O2 C28 C29 118.8(3) . . ?
O2 C28 C27 122.0(3) . . ?
C29 C28 C27 119.2(3) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 H17 121.1 . . ?
N1 C24 C25 120.6(3) . . ?
C22 C24 N1 110.2(3) . . ?
C22 C24 C25 128.6(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C25 121.9(3) . . ?
C25 C30 H30 119.0 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C30 C25 C24 120.8(3) . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 C30 117.4(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C15 118.3(3) . . ?
C11 C12 C15 123.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C21 C22 C23 125.0(3) . . ?
C24 C22 C21 106.5(3) . . ?
C24 C22 C23 128.3(3) . . ?
O5 C19 C20 117.6(3) . . ?
O5 C19 C18 121.6(3) . . ?
C20 C19 C18 120.7(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 114.7(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 118.2(3) . . ?
C10 C9 C14 120.9(3) . . ?
C14 C9 O1 120.9(3) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
N2 C6 C5 115.1(3) . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C13 C14 H14 120.6 . . ?
C9 C14 C13 118.8(3) . . ?
C9 C14 H14 120.6 . . ?
O1 C8 H8A 110.2 . . ?
O1 C8 H8B 110.2 . . ?
O1 C8 C7 107.3(3) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
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 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 C4 112.6(3) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
N2 C7 C8 113.2(3) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
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(3) . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 H2C 109.0 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C5 C4 C3 115.4(3) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
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 1.281(4) . ?
O2 H2 0.8200 . ?
O2 C28 1.370(4) . ?
O4 C32 1.234(4) . ?
O1 C9 1.399(4) . ?
O1 C8 1.432(4) . ?
O5 H5 0.8200 . ?
O5 C19 1.370(4) . ?
N1 C16 1.394(4) . ?
N1 C24 1.397(4) . ?
N1 C15 1.456(4) . ?
N2 H2A 0.9800 . ?
N2 C6 1.511(4) . ?
N2 C1 1.501(4) . ?
N2 C7 1.502(4) . ?
C32 C31 1.504(5) . ?
C16 C21 1.406(5) . ?
C16 C17 1.397(5) . ?
C21 C20 1.406(4) . ?
C21 C22 1.442(5) . ?
C28 C29 1.376(4) . ?
C28 C27 1.396(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(4) . ?
C24 C25 1.479(5) . ?
C24 C22 1.371(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C10 C9 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C25 1.395(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(5) . ?
C13 C14 1.386(5) . ?
C25 C26 1.387(5) . ?
C12 C11 1.388(4) . ?
C12 C15 1.514(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(5) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C22 C23 1.491(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 1.384(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.514(5) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.505(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.522(5) . ?
C18 H18 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.519(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 1.522(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(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
