#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:19:01 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571001.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_1571001
loop_
_publ_author_name
'Paul, Priya'
'Saha, Subhajit'
'Biradha, Kumar'
_publ_section_title
;
 Differentiating aliphatic and aromatic alcohols using triazine-based
 supramolecular organogelators: end group-specific selective gelation with
 chain length of alcohols.
;
_journal_issue                   11
_journal_name_full               'Soft matter'
_journal_page_first              2568
_journal_page_last               2574
_journal_paper_doi               10.1039/d4sm00017j
_journal_volume                  20
_journal_year                    2024
_chemical_formula_sum            'C42 H33 N3 O3'
_chemical_formula_weight         627.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-04 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.009(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.719(3)
_cell_length_b                   5.8937(7)
_cell_length_c                   26.041(3)
_cell_measurement_reflns_used    38469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.930
_cell_volume                     3243.3(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.930
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6362
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0560
_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)+(0.0586P)²+0.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3474
_reflns_number_total             6638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sm00017j2.cif
_cod_data_source_block           gelator_G2
_cod_depositor_comments          'Adding full bibliography for 1571001.cif.'
_cod_original_cell_volume        3243.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571001
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O2 O 0.51841(7) -0.2759(3) 0.56569(7) 0.0583(5) Uani 1 1 d . . . . .
O1 O 0.15652(7) 1.1759(3) 0.56331(7) 0.0626(5) Uani 1 1 d . . . . .
O3 O -0.01205(7) -0.2515(3) 0.19317(7) 0.0700(5) Uani 1 1 d . . . . .
N1 N 0.23468(8) 0.0424(3) 0.41699(8) 0.0477(5) Uani 1 1 d . . . . .
N3 N 0.27039(8) 0.3322(3) 0.48844(8) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.16483(8) 0.3386(3) 0.41306(8) 0.0485(5) Uani 1 1 d . . . . .
C32 C 0.34232(9) 0.0368(4) 0.49128(9) 0.0431(5) Uani 1 1 d . . . . .
C28 C 0.21215(10) 0.4219(4) 0.46135(10) 0.0445(6) Uani 1 1 d . . . . .
C22 C 0.19800(10) 0.6264(4) 0.48656(10) 0.0448(6) Uani 1 1 d . . . . .
C35 C 0.46230(10) -0.1595(4) 0.54168(9) 0.0453(6) Uani 1 1 d . . . . .
C15 C 0.62341(10) -0.3412(4) 0.63957(9) 0.0461(6) Uani 1 1 d . . . . .
C37 C 0.12777(10) 0.0467(4) 0.34025(9) 0.0458(6) Uani 1 1 d . . . . .
C30 C 0.17835(10) 0.1478(4) 0.39281(9) 0.0451(6) Uani 1 1 d . . . . .
C29 C 0.27913(10) 0.1422(4) 0.46428(10) 0.0452(6) Uani 1 1 d . . . . .
C31 C 0.35302(10) -0.1732(4) 0.47292(10) 0.0499(6) Uani 1 1 d . . . . .
H31 H 0.319673 -0.248962 0.443341 0.060 Uiso 1 1 calc R U . . .
C41 C 0.03145(10) -0.1430(5) 0.24153(10) 0.0534(6) Uani 1 1 d . . . . .
C36 C 0.41239(10) -0.2709(4) 0.49793(10) 0.0514(6) Uani 1 1 d . . . . .
H36 H 0.418759 -0.411739 0.485306 0.062 Uiso 1 1 calc R U . . .
C39 C 0.13476(11) -0.1657(4) 0.32130(10) 0.0537(6) Uani 1 1 d . . . . .
H39 H 0.172096 -0.246093 0.341913 0.064 Uiso 1 1 calc R U . . .
C23 C 0.24306(10) 0.7236(4) 0.53712(10) 0.0496(6) Uani 1 1 d . . . . .
H23 H 0.283670 0.662999 0.555057 0.060 Uiso 1 1 calc R U . . .
C26 C 0.16797(10) 1.0007(4) 0.53481(10) 0.0502(6) Uani 1 1 d . . . . .
C33 C 0.39332(10) 0.1465(4) 0.53426(10) 0.0525(6) Uani 1 1 d . . . . .
H33 H 0.387212 0.288110 0.546691 0.063 Uiso 1 1 calc R U . . .
C34 C 0.45330(10) 0.0521(4) 0.55941(11) 0.0562(6) Uani 1 1 d . . . . .
H34 H 0.487090 0.130299 0.587883 0.067 Uiso 1 1 calc R U . . .
C25 C 0.12344(10) 0.9104(4) 0.48346(11) 0.0562(7) Uani 1 1 d . . . . .
H25 H 0.083315 0.974581 0.464863 0.067 Uiso 1 1 calc R U . . .
C27 C 0.13838(10) 0.7248(4) 0.45967(11) 0.0537(6) Uani 1 1 d . . . . .
H27 H 0.108055 0.664841 0.425095 0.064 Uiso 1 1 calc R U . . .
C16 C 0.68241(10) -0.2965(4) 0.64440(10) 0.0518(6) Uani 1 1 d . . . . .
H16 H 0.689513 -0.162512 0.629369 0.062 Uiso 1 1 calc R U . . .
C21 C 0.57134(10) -0.1703(4) 0.61236(10) 0.0541(6) Uani 1 1 d . . . . .
H21A H 0.558824 -0.114231 0.640697 0.065 Uiso 1 1 calc R U . . .
H21B H 0.585989 -0.042748 0.598096 0.065 Uiso 1 1 calc R U . . .
C38 C 0.07171(10) 0.1622(4) 0.30881(10) 0.0546(6) Uani 1 1 d . . . . .
H38 H 0.066203 0.304799 0.321156 0.065 Uiso 1 1 calc R U . . .
C24 C 0.22843(10) 0.9082(4) 0.56102(11) 0.0539(6) Uani 1 1 d . . . . .
H24 H 0.259140 0.971543 0.594910 0.065 Uiso 1 1 calc R U . . .
C1 C -0.11492(10) -0.1211(5) 0.18402(10) 0.0577(7) Uani 1 1 d . . . . .
C20 C 0.61424(11) -0.5409(5) 0.66256(11) 0.0585(7) Uani 1 1 d . . . . .
H20 H 0.574564 -0.573242 0.659750 0.070 Uiso 1 1 calc R U . . .
C40 C 0.08731(11) -0.2601(4) 0.27240(11) 0.0571(7) Uani 1 1 d . . . . .
H40 H 0.092844 -0.402789 0.260130 0.068 Uiso 1 1 calc R U . . .
C42 C 0.02365(11) 0.0705(5) 0.25945(11) 0.0590(7) Uani 1 1 d . . . . .
H42 H -0.013502 0.151506 0.238544 0.071 Uiso 1 1 calc R U . . .
C13 C 0.08700(11) 1.4268(5) 0.57992(11) 0.0581(7) Uani 1 1 d . . . . .
C18 C 0.72178(11) -0.6480(5) 0.69396(11) 0.0609(7) Uani 1 1 d . . . . .
H18 H 0.754717 -0.750844 0.711948 0.073 Uiso 1 1 calc R U . . .
C17 C 0.73142(11) -0.4495(5) 0.67150(11) 0.0585(7) Uani 1 1 d . . . . .
H17 H 0.771205 -0.417532 0.674499 0.070 Uiso 1 1 calc R U . . .
C19 C 0.66303(12) -0.6928(5) 0.68956(11) 0.0632(7) Uani 1 1 d . . . . .
H19 H 0.656102 -0.826268 0.704887 0.076 Uiso 1 1 calc R U . . .
C12 C 0.13139(13) 1.5900(5) 0.60594(12) 0.0700(8) Uani 1 1 d . . . . .
H12 H 0.168012 1.589556 0.601291 0.084 Uiso 1 1 calc R U . . .
C14 C 0.09273(11) 1.2536(5) 0.54034(12) 0.0679(8) Uani 1 1 d . . . . .
H14A H 0.064903 1.126589 0.535967 0.082 Uiso 1 1 calc R U . . .
H14B H 0.080044 1.320269 0.502628 0.082 Uiso 1 1 calc R U . . .
C2 C -0.15687(12) 0.0559(5) 0.16965(12) 0.0739(8) Uani 1 1 d . . . . .
H2 H -0.155634 0.170850 0.145714 0.089 Uiso 1 1 calc R U . . .
C7 C -0.07014(11) -0.1357(6) 0.15758(11) 0.0730(8) Uani 1 1 d . . . . .
H7A H -0.091160 -0.213949 0.120901 0.088 Uiso 1 1 calc R U . . .
H7B H -0.060336 0.016692 0.150025 0.088 Uiso 1 1 calc R U . . .
C6 C -0.11662(13) -0.2855(6) 0.22055(13) 0.0800(9) Uani 1 1 d . . . . .
H6 H -0.088544 -0.406830 0.230657 0.096 Uiso 1 1 calc R U . . .
C11 C 0.12311(16) 1.7560(5) 0.63906(14) 0.0849(9) Uani 1 1 d . . . . .
H11 H 0.154043 1.866387 0.656466 0.102 Uiso 1 1 calc R U . . .
C3 C -0.20088(14) 0.0645(6) 0.19048(15) 0.0903(10) Uani 1 1 d . . . . .
H3 H -0.229859 0.183137 0.179589 0.108 Uiso 1 1 calc R U . . .
C10 C 0.07015(16) 1.7595(6) 0.64643(14) 0.0911(10) Uani 1 1 d . . . . .
H10 H 0.064474 1.872013 0.668706 0.109 Uiso 1 1 calc R U . . .
C4 C -0.20238(15) -0.0981(7) 0.22667(16) 0.0930(11) Uani 1 1 d . . . . .
H4 H -0.232178 -0.090834 0.240574 0.112 Uiso 1 1 calc R U . . .
C5 C -0.16004(15) -0.2719(6) 0.24255(15) 0.0938(10) Uani 1 1 d . . . . .
H5 H -0.160166 -0.381727 0.268145 0.113 Uiso 1 1 calc R U . . .
C8 C 0.03430(14) 1.4314(6) 0.58810(16) 0.1141(14) Uani 1 1 d . . . . .
H8 H 0.003465 1.320327 0.571171 0.137 Uiso 1 1 calc R U . . .
C9 C 0.02592(16) 1.5988(8) 0.62123(18) 0.1290(16) Uani 1 1 d . . . . .
H9 H -0.010577 1.600009 0.626081 0.155 Uiso 1 1 calc R U . . .
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
C35 O2 C21 117.67(18) . . ?
C26 O1 C14 116.67(19) . . ?
C41 O3 C7 118.2(2) . . ?
C29 N1 C30 115.4(2) . . ?
C28 N3 C29 115.0(2) . . ?
C30 N2 C28 115.33(19) . . ?
C33 C32 C31 117.8(2) . . ?
C33 C32 C29 121.1(2) . . ?
C31 C32 C29 121.1(2) . . ?
N3 C28 N2 124.9(2) . . ?
N3 C28 C22 118.3(2) . . ?
N2 C28 C22 116.84(19) . . ?
C23 C22 C27 118.4(2) . . ?
C23 C22 C28 121.6(2) . . ?
C27 C22 C28 120.0(2) . . ?
O2 C35 C34 124.5(2) . . ?
O2 C35 C36 115.4(2) . . ?
C34 C35 C36 120.1(2) . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 C21 120.1(2) . . ?
C20 C15 C21 121.3(2) . . ?
C38 C37 C39 118.2(2) . . ?
C38 C37 C30 120.6(2) . . ?
C39 C37 C30 121.2(2) . . ?
N2 C30 N1 124.6(2) . . ?
N2 C30 C37 117.67(19) . . ?
N1 C30 C37 117.7(2) . . ?
N1 C29 N3 124.8(2) . . ?
N1 C29 C32 117.3(2) . . ?
N3 C29 C32 117.8(2) . . ?
C36 C31 C32 121.0(2) . . ?
C36 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
O3 C41 C42 125.0(2) . . ?
O3 C41 C40 115.1(2) . . ?
C42 C41 C40 119.8(2) . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C40 C39 C37 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O1 C26 C25 124.3(2) . . ?
O1 C26 C24 116.4(2) . . ?
C25 C26 C24 119.3(2) . . ?
C32 C33 C34 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C27 C25 C26 120.1(2) . . ?
C27 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C27 C22 121.0(2) . . ?
C25 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O2 C21 C15 108.98(19) . . ?
O2 C21 H21A 109.9 . . ?
C15 C21 H21A 109.9 . . ?
O2 C21 H21B 109.9 . . ?
C15 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C37 C38 C42 121.5(2) . . ?
C37 C38 H38 119.2 . . ?
C42 C38 H38 119.2 . . ?
C23 C24 C26 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C26 C24 H24 119.8 . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 C7 121.7(3) . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C38 C42 C41 119.3(2) . . ?
C38 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C14 122.2(2) . . ?
C8 C13 C14 119.8(3) . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O1 C14 C13 109.9(2) . . ?
O1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O3 C7 C1 113.6(2) . . ?
O3 C7 H7A 108.8 . . ?
C1 C7 H7A 108.8 . . ?
O3 C7 H7B 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C13 C8 C9 121.0(3) . . ?
C13 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
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
O2 C35 1.370(2) . ?
O2 C21 1.433(3) . ?
O1 C26 1.369(3) . ?
O1 C14 1.427(3) . ?
O3 C41 1.371(3) . ?
O3 C7 1.437(3) . ?
N1 C29 1.340(3) . ?
N1 C30 1.343(3) . ?
N3 C28 1.342(3) . ?
N3 C29 1.346(3) . ?
N2 C30 1.341(3) . ?
N2 C28 1.342(3) . ?
C32 C33 1.380(3) . ?
C32 C31 1.391(3) . ?
C32 C29 1.473(3) . ?
C28 C22 1.482(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.388(3) . ?
C35 C34 1.379(3) . ?
C35 C36 1.381(3) . ?
C15 C16 1.373(3) . ?
C15 C20 1.382(3) . ?
C15 C21 1.499(3) . ?
C37 C38 1.383(3) . ?
C37 C39 1.383(3) . ?
C37 C30 1.475(3) . ?
C31 C36 1.380(3) . ?
C31 H31 0.9300 . ?
C41 C42 1.383(3) . ?
C41 C40 1.382(3) . ?
C36 H36 0.9300 . ?
C39 C40 1.377(3) . ?
C39 H39 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C26 C25 1.380(3) . ?
C26 C24 1.389(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C25 C27 1.380(3) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C38 C42 1.383(3) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C1 C2 1.371(4) . ?
C1 C6 1.371(4) . ?
C1 C7 1.508(3) . ?
C20 C19 1.377(3) . ?
C20 H20 0.9300 . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C13 C12 1.358(3) . ?
C13 C8 1.360(3) . ?
C13 C14 1.500(3) . ?
C18 C19 1.371(3) . ?
C18 C17 1.373(4) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C12 C11 1.376(4) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.390(4) . ?
C6 H6 0.9300 . ?
C11 C10 1.354(4) . ?
C11 H11 0.9300 . ?
C3 C4 1.356(5) . ?
C3 H3 0.9300 . ?
C10 C9 1.343(4) . ?
C10 H10 0.9300 . ?
C4 C5 1.361(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
