#------------------------------------------------------------------------------
#$Date: 2021-05-14 01:35:16 +0300 (Fri, 14 May 2021) $
#$Revision: 265194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003937.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_4003937
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                   10.3118(5)
_cell_length_b                   10.3118(5)
_cell_length_c                   44.4991(18)
_cell_measurement_reflns_used    2370
_cell_measurement_temperature    211
_cell_measurement_theta_max      24.512
_cell_measurement_theta_min      2.280
_cell_volume                     4097.8(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      211.0
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0625
_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            9395
_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         26.369
_diffrn_reflns_theta_min         2.281
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0577 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.9127. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_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         0.153
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(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         4350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0457
_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)+(0.0363P)²+0.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.579
_reflns_number_gt                3360
_reflns_number_total             4350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00584_si_004.cif
_cod_data_source_block           22019370211k_0m
_cod_original_cell_volume        4097.8(4)
_cod_database_code               4003937
_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 0.3524(3) 0.1981(3) 0.60985(7) 0.0364(6) Uani 1 1 d . . . . .
O2 O 0.2590(3) -0.0851(3) 0.62172(7) 0.0379(7) Uani 1 1 d . . . . .
H2 H 0.285342 0.003218 0.618846 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.4404(4) 0.2920(3) 0.65465(7) 0.0563(9) Uani 1 1 d . . . . .
O1 O 0.8131(3) 0.1366(3) 0.42521(6) 0.0404(7) Uani 1 1 d . . . . .
O5 O 1.0844(3) -0.4368(4) 0.53427(7) 0.0464(8) Uani 1 1 d . . . . .
H5 H 1.087378 -0.475153 0.518341 0.070 Uiso 1 1 calc GR . . . .
N1 N 0.6282(3) -0.3059(3) 0.53932(7) 0.0282(7) Uani 1 1 d . . . . .
N2 N 1.0689(3) 0.2783(3) 0.38512(7) 0.0303(7) Uani 1 1 d . . . . .
H2A H 1.071138 0.297633 0.406727 0.036 Uiso 1 1 calc R . . . .
C32 C 0.4415(4) 0.3039(4) 0.62720(9) 0.0319(9) Uani 1 1 d . . . . .
C16 C 0.7377(4) -0.3439(4) 0.53304(9) 0.0268(8) Uani 1 1 d . . . . .
C21 C 0.8375(4) -0.2980(4) 0.55746(8) 0.0272(8) Uani 1 1 d . . . . .
C28 C 0.3602(4) -0.1171(4) 0.60880(9) 0.0282(8) Uani 1 1 d . . . . .
C17 C 0.7545(4) -0.4177(4) 0.50837(9) 0.0315(9) Uani 1 1 d . . . . .
H17 H 0.690286 -0.444461 0.491955 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6642(4) -0.2310(4) 0.56696(9) 0.0271(8) Uani 1 1 d . . . . .
C20 C 0.9533(4) -0.3322(4) 0.55775(9) 0.0309(9) Uani 1 1 d . . . . .
H20 H 1.018784 -0.304408 0.573953 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3119(4) -0.2622(4) 0.59981(9) 0.0322(9) Uani 1 1 d . . . . .
H29 H 0.213005 -0.336287 0.602970 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8218(4) 0.0397(4) 0.47314(10) 0.0350(9) Uani 1 1 d . . . . .
H10 H 0.921157 0.115265 0.474922 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4104(4) -0.2976(4) 0.58612(9) 0.0317(9) Uani 1 1 d . . . . .
H30 H 0.376340 -0.395689 0.580050 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5257(4) -0.1795(4) 0.46849(9) 0.0299(9) Uani 1 1 d . . . . .
H13 H 0.425025 -0.252155 0.467028 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5599(4) -0.1896(4) 0.58117(9) 0.0280(8) Uani 1 1 d . . . . .
C12 C 0.6066(4) -0.1785(4) 0.49342(9) 0.0276(8) Uani 1 1 d . . . . .
C27 C 0.5099(4) -0.0084(4) 0.60477(9) 0.0308(9) Uani 1 1 d . . . . .
H27 H 0.544526 0.089144 0.611328 0.037 Uiso 1 1 calc R . . . .
C11 C 0.7549(4) -0.0657(4) 0.49574(9) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.810117 -0.060854 0.512656 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6070(4) -0.0457(4) 0.59100(9) 0.0298(9) Uani 1 1 d . . . . .
H26 H 0.706538 0.027910 0.588283 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7905(4) -0.2244(4) 0.57866(9) 0.0279(8) Uani 1 1 d . . . . .
C19 C 0.9684(4) -0.4078(4) 0.53359(9) 0.0316(9) Uani 1 1 d . . . . .
C23 C 0.8604(4) -0.1653(5) 0.60855(10) 0.0375(10) Uani 1 1 d . . . . .
H23A H 0.872888 -0.239890 0.618947 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.796902 -0.140933 0.620139 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.956281 -0.076983 0.605829 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.5294(4) -0.3014(4) 0.51659(9) 0.0311(9) Uani 1 1 d . . . . .
H15A H 0.452885 -0.288491 0.526526 0.037 Uiso 1 1 calc R . . . .
H15B H 0.479672 -0.397050 0.506290 0.037 Uiso 1 1 calc R . . . .
C9 C 0.7406(4) 0.0320(4) 0.44813(9) 0.0328(9) Uani 1 1 d . . . . .
C6 C 1.1461(5) 0.1883(5) 0.38033(10) 0.0371(10) Uani 1 1 d . . . . .
H6A H 1.075142 0.084002 0.384567 0.045 Uiso 1 1 calc R . . . .
H6B H 1.227137 0.221375 0.394738 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5909(4) -0.0751(4) 0.44571(9) 0.0325(9) Uani 1 1 d . . . . .
H14 H 0.535143 -0.076948 0.429115 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8087(5) 0.0698(5) 0.39692(10) 0.0411(10) Uani 1 1 d . . . . .
H8A H 0.706871 0.016192 0.389358 0.049 Uiso 1 1 calc R . . . .
H8B H 0.844868 -0.000324 0.398976 0.049 Uiso 1 1 calc R . . . .
C1 C 1.1429(4) 0.4276(4) 0.36943(10) 0.0376(10) Uani 1 1 d . . . . .
H1A H 1.102889 0.487625 0.377606 0.045 Uiso 1 1 calc R . . . .
H1B H 1.116695 0.411504 0.348292 0.045 Uiso 1 1 calc R . . . .
C18 C 0.8699(4) -0.4497(4) 0.50910(9) 0.0345(9) Uani 1 1 d . . . . .
H18 H 0.882332 -0.500115 0.493026 0.041 Uiso 1 1 calc R . . . .
C5 C 1.2095(5) 0.1990(5) 0.34898(10) 0.0469(12) Uani 1 1 d . . . . .
H5A H 1.205878 0.105462 0.344204 0.056 Uiso 1 1 calc R . . . .
H5B H 1.147521 0.213471 0.334509 0.056 Uiso 1 1 calc R . . . .
C7 C 0.9076(4) 0.1944(5) 0.37567(10) 0.0389(10) Uani 1 1 d . . . . .
H7A H 0.900763 0.152492 0.355833 0.047 Uiso 1 1 calc R . . . .
H7B H 0.870655 0.264230 0.374267 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5545(5) 0.4470(5) 0.61231(11) 0.0483(12) Uani 1 1 d . . . . .
H31A H 0.602747 0.424766 0.596288 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.628098 0.510311 0.626785 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.505038 0.497358 0.604324 0.072 Uiso 1 1 calc GR . . . .
C2 C 1.3126(5) 0.5157(5) 0.37216(11) 0.0473(11) Uani 1 1 d . . . . .
H2B H 1.341694 0.491049 0.391101 0.057 Uiso 1 1 calc R . . . .
H2C H 1.345942 0.621866 0.372352 0.057 Uiso 1 1 calc R . . . .
C3 C 1.3901(5) 0.4829(6) 0.34650(13) 0.0600(14) Uani 1 1 d . . . . .
H3A H 1.353008 0.498870 0.327637 0.072 Uiso 1 1 calc R . . . .
H3B H 1.496442 0.554663 0.347463 0.072 Uiso 1 1 calc R . . . .
C4 C 1.3695(5) 0.3264(6) 0.34619(13) 0.0630(15) Uani 1 1 d . . . . .
H4A H 1.410933 0.313585 0.327599 0.076 Uiso 1 1 calc R . . . .
H4B H 1.427312 0.318679 0.362581 0.076 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 107.6(3) . . ?
C16 N1 C15 123.3(3) . . ?
C24 N1 C15 126.2(3) . . ?
C6 N2 H2A 107.3 . . ?
C1 N2 H2A 107.3 . . ?
C1 N2 C6 114.2(3) . . ?
C7 N2 H2A 107.3 . . ?
C7 N2 C6 112.3(3) . . ?
C7 N2 C1 108.0(3) . . ?
O3 C32 C31 116.5(4) . . ?
O4 C32 O3 123.4(4) . . ?
O4 C32 C31 120.1(4) . . ?
N1 C16 C21 108.1(3) . . ?
C17 C16 N1 130.4(3) . . ?
C17 C16 C21 121.5(3) . . ?
C16 C21 C22 107.5(3) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C22 132.8(3) . . ?
O2 C28 C29 118.6(3) . . ?
O2 C28 C27 122.2(3) . . ?
C29 C28 C27 119.2(3) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 H17 121.1 . . ?
N1 C24 C25 120.2(3) . . ?
C22 C24 N1 110.1(3) . . ?
C22 C24 C25 129.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C25 121.6(4) . . ?
C25 C30 H30 119.2 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C30 C25 C24 120.5(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 C30 117.5(3) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C15 118.4(3) . . ?
C11 C12 C15 123.3(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C21 C22 C23 125.5(3) . . ?
C24 C22 C21 106.7(3) . . ?
C24 C22 C23 127.7(3) . . ?
O5 C19 C20 117.6(3) . . ?
O5 C19 C18 121.7(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 118.1(3) . . ?
C10 C9 C14 121.0(4) . . ?
C14 C9 O1 120.8(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 120.7 . . ?
C9 C14 C13 118.6(4) . . ?
C9 C14 H14 120.7 . . ?
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 108.6 . . ?
N2 C1 H1B 108.6 . . ?
N2 C1 C2 114.7(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 C6 112.4(4) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
N2 C7 C8 113.4(3) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
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 109.1 . . ?
C1 C2 H2C 109.1 . . ?
C1 C2 C3 112.4(4) . . ?
H2B C2 H2C 107.8 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 H2C 109.1 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.6(4) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C5 C4 C3 115.7(4) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
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 1.276(5) . ?
O2 H2 0.8200 . ?
O2 C28 1.367(4) . ?
O4 C32 1.227(5) . ?
O1 C9 1.398(5) . ?
O1 C8 1.424(5) . ?
O5 H5 0.8200 . ?
O5 C19 1.371(4) . ?
N1 C16 1.396(5) . ?
N1 C24 1.400(5) . ?
N1 C15 1.453(5) . ?
N2 H2A 0.9800 . ?
N2 C6 1.509(5) . ?
N2 C1 1.506(5) . ?
N2 C7 1.502(5) . ?
C32 C31 1.502(6) . ?
C16 C21 1.406(5) . ?
C16 C17 1.395(5) . ?
C21 C20 1.404(5) . ?
C21 C22 1.438(5) . ?
C28 C29 1.380(5) . ?
C28 C27 1.394(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C24 C25 1.483(5) . ?
C24 C22 1.373(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C10 C9 1.371(6) . ?
C30 H30 0.9300 . ?
C30 C25 1.396(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.385(5) . ?
C13 C14 1.384(6) . ?
C25 C26 1.381(5) . ?
C12 C11 1.387(5) . ?
C12 C15 1.515(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(5) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C22 C23 1.490(5) . ?
C19 C18 1.402(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 C14 1.382(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.521(6) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.508(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(6) . ?
C18 H18 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.515(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 1.526(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
