#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103570.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_7103570
loop_
_publ_author_name
'Präsang, Carsten'
'Nguyen, H Loc'
'Horton, Peter N'
'Whitwood, Adrian C'
'Bruce, Duncan W'
_publ_section_title
;
 Trimeric liquid crystals assembled using both hydrogen and halogen
 bonding.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6164
_journal_page_last               6166
_journal_paper_doi               10.1039/b811716k
_journal_year                    2008
_chemical_formula_sum            'C31 H36 F5 N O2'
_chemical_formula_weight         549.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.712(4)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                101.546(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0419(4)
_cell_length_b                   14.9401(11)
_cell_length_c                   16.9981(13)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1367.42(17)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_sigmaI/netI    0.1975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22968
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                2363
_reflns_number_total             6154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811716k.txt
_cod_data_source_block           s93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.4733(3) 0.69450(12) 0.32785(10) 0.0438(5) Uani 1 1 d . . .
F2 F 0.7157(3) 0.83800(12) 0.48284(10) 0.0492(5) Uani 1 1 d . . .
F4 F 1.3691(3) 0.89808(12) 0.37212(10) 0.0466(5) Uani 1 1 d . . .
F3 F 1.1656(3) 0.93991(12) 0.50754(10) 0.0480(5) Uani 1 1 d . . .
F5 F 1.1296(3) 0.75591(12) 0.21759(10) 0.0446(5) Uani 1 1 d . . .
O1 O 0.6866(4) 0.65050(15) 0.18930(12) 0.0406(6) Uani 1 1 d . . .
O2 O -1.3018(3) -0.05858(14) -0.24075(12) 0.0405(6) Uani 1 1 d . . .
N1 N 0.2675(4) 0.52846(16) 0.13808(15) 0.0375(7) Uani 1 1 d . . .
C1 C 0.6968(5) 0.7448(2) 0.33796(18) 0.0322(8) Uani 1 1 d . . .
C2 C 0.8192(5) 0.8181(2) 0.41685(18) 0.0363(8) Uani 1 1 d . . .
C3 C 1.0445(5) 0.8695(2) 0.42967(18) 0.0363(8) Uani 1 1 d . . .
C4 C 1.1465(5) 0.8474(2) 0.36177(19) 0.0362(8) Uani 1 1 d . . .
C5 C 1.0234(5) 0.7741(2) 0.28295(18) 0.0341(8) Uani 1 1 d . . .
C6 C 0.7954(5) 0.7208(2) 0.26828(18) 0.0319(7) Uani 1 1 d . . .
C7 C 0.0839(5) 0.5202(2) 0.1722(2) 0.0381(8) Uani 1 1 d . . .
C8 C -0.1240(6) 0.4474(2) 0.12965(19) 0.0353(8) Uani 1 1 d . . .
C9 C -0.1522(5) 0.3768(2) 0.04762(17) 0.0318(8) Uani 1 1 d . . .
C10 C 0.0387(5) 0.3855(2) 0.0120(2) 0.0359(8) Uani 1 1 d . . .
C11 C 0.2422(6) 0.4610(2) 0.05833(19) 0.0348(8) Uani 1 1 d . . .
C12 C -0.3754(5) 0.2997(2) 0.0046(2) 0.0348(8) Uani 1 1 d . . .
C13 C -0.4345(5) 0.2306(2) -0.0755(2) 0.0362(8) Uani 1 1 d . . .
C14 C -0.6579(5) 0.1540(2) -0.11806(17) 0.0315(7) Uani 1 1 d . . .
C15 C -0.8301(5) 0.1385(2) -0.0752(2) 0.0360(8) Uani 1 1 d . . .
C16 C -1.0427(5) 0.0678(2) -0.11758(19) 0.0378(8) Uani 1 1 d . . .
C17 C -1.0855(5) 0.0094(2) -0.20563(18) 0.0348(8) Uani 1 1 d . . .
C18 C -0.9172(5) 0.0225(2) -0.2489(2) 0.0339(8) Uani 1 1 d . . .
C19 C -0.7048(5) 0.0938(2) -0.20534(18) 0.0344(8) Uani 1 1 d . . .
C20 C -1.3630(6) -0.1207(2) -0.33106(19) 0.0349(8) Uani 1 1 d . . .
C21 C -1.6060(6) -0.1868(3) -0.3521(2) 0.0389(8) Uani 1 1 d . . .
C22 C -1.6922(6) -0.2616(2) -0.4449(2) 0.0382(8) Uani 1 1 d . . .
C23 C -1.9422(6) -0.3240(2) -0.4652(2) 0.0373(8) Uani 1 1 d . . .
C24 C -2.0356(6) -0.4008(2) -0.5571(2) 0.0362(8) Uani 1 1 d . . .
C25 C -2.2887(6) -0.4589(2) -0.5770(2) 0.0382(8) Uani 1 1 d . . .
C26 C -2.3883(6) -0.5354(2) -0.6694(2) 0.0373(8) Uani 1 1 d . . .
C27 C -2.6362(5) -0.5977(2) -0.6868(2) 0.0363(8) Uani 1 1 d . . .
C28 C -2.7331(6) -0.6793(2) -0.77625(19) 0.0341(8) Uani 1 1 d . . .
C29 C -2.9777(6) -0.7423(2) -0.7901(2) 0.0351(8) Uani 1 1 d . . .
C30 C -3.0749(6) -0.8252(2) -0.8791(2) 0.0392(8) Uani 1 1 d . . .
C31 C -3.3236(7) -0.8851(3) -0.8938(3) 0.0515(10) Uani 1 1 d . . .
H1 H 0.530(6) 0.615(2) 0.1817(19) 0.052(10) Uiso 1 1 d . . .
H7 H 0.111(4) 0.5672(19) 0.2275(17) 0.027(7) Uiso 1 1 d . . .
H8 H -0.250(4) 0.4472(17) 0.1605(15) 0.027(7) Uiso 1 1 d . . .
H10 H 0.031(5) 0.339(2) -0.0458(19) 0.043(8) Uiso 1 1 d . . .
H11 H 0.381(5) 0.471(2) 0.0362(16) 0.039(8) Uiso 1 1 d . . .
H12 H -0.491(5) 0.3047(18) 0.0416(16) 0.034(8) Uiso 1 1 d . . .
H13 H -0.327(4) 0.2322(16) -0.1104(14) 0.016(7) Uiso 1 1 d . . .
H15 H -0.803(5) 0.178(2) -0.0129(18) 0.042(8) Uiso 1 1 d . . .
H16 H -1.160(5) 0.058(2) -0.0844(17) 0.045(9) Uiso 1 1 d . . .
H18 H -0.945(5) -0.017(2) -0.3071(19) 0.046(9) Uiso 1 1 d . . .
H19 H -0.577(5) 0.1046(18) -0.2378(15) 0.032(7) Uiso 1 1 d . . .
H20A H -1.236(6) -0.157(2) -0.340(2) 0.069(11) Uiso 1 1 d . . .
H20B H -1.363(5) -0.079(2) -0.3657(18) 0.044(9) Uiso 1 1 d . . .
H21A H -1.615(5) -0.216(2) -0.3117(17) 0.029(8) Uiso 1 1 d . . .
H21B H -1.710(5) -0.146(2) -0.3381(18) 0.044(9) Uiso 1 1 d . . .
H22A H -1.588(5) -0.304(2) -0.4529(17) 0.042(9) Uiso 1 1 d . . .
H22B H -1.688(5) -0.228(2) -0.4873(18) 0.037(8) Uiso 1 1 d . . .
H23A H -1.949(4) -0.3571(18) -0.4266(16) 0.020(7) Uiso 1 1 d . . .
H23B H -2.048(5) -0.280(2) -0.4548(17) 0.043(9) Uiso 1 1 d . . .
H24A H -1.938(5) -0.4468(19) -0.5660(15) 0.029(8) Uiso 1 1 d . . .
H24B H -2.024(4) -0.3683(18) -0.5980(16) 0.026(8) Uiso 1 1 d . . .
H25A H -2.312(5) -0.4948(19) -0.5382(17) 0.031(8) Uiso 1 1 d . . .
H25B H -2.388(5) -0.412(2) -0.5665(16) 0.039(8) Uiso 1 1 d . . .
H26A H -2.280(5) -0.5774(19) -0.6801(16) 0.032(8) Uiso 1 1 d . . .
H26B H -2.387(5) -0.501(2) -0.7083(18) 0.037(9) Uiso 1 1 d . . .
H27A H -2.649(4) -0.6271(19) -0.6423(17) 0.031(8) Uiso 1 1 d . . .
H27B H -2.742(5) -0.5528(19) -0.6757(16) 0.035(8) Uiso 1 1 d . . .
H28A H -2.619(4) -0.7229(19) -0.7864(15) 0.027(7) Uiso 1 1 d . . .
H28B H -2.728(4) -0.6521(19) -0.8201(17) 0.030(8) Uiso 1 1 d . . .
H29A H -2.984(4) -0.7692(18) -0.7456(16) 0.020(7) Uiso 1 1 d . . .
H29B H -3.093(5) -0.699(2) -0.7801(16) 0.038(8) Uiso 1 1 d . . .
H30A H -2.973(6) -0.869(2) -0.889(2) 0.059(11) Uiso 1 1 d . . .
H30B H -3.070(5) -0.797(2) -0.9246(18) 0.040(9) Uiso 1 1 d . . .
H31A H -3.332(5) -0.917(2) -0.8543(18) 0.034(9) Uiso 1 1 d . . .
H31B H -3.435(6) -0.839(3) -0.885(2) 0.075(12) Uiso 1 1 d . . .
H31C H -3.377(6) -0.937(3) -0.955(2) 0.070(11) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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
C6 O1 H1 116.3(18) . . ?
C17 O2 C20 118.2(2) . . ?
C7 N1 C11 117.0(3) . . ?
F1 C1 C2 119.2(2) . . ?
F1 C1 C6 119.0(2) . . ?
C2 C1 C6 121.8(3) . . ?
F2 C2 C3 119.7(2) . . ?
F2 C2 C1 119.4(3) . . ?
C3 C2 C1 120.9(3) . . ?
F3 C3 C2 120.8(3) . . ?
F3 C3 C4 120.6(3) . . ?
C2 C3 C4 118.6(3) . . ?
F4 C4 C3 120.0(3) . . ?
F4 C4 C5 119.7(2) . . ?
C3 C4 C5 120.3(3) . . ?
F5 C5 C4 118.3(3) . . ?
F5 C5 C6 119.5(2) . . ?
C4 C5 C6 122.3(3) . . ?
O1 C6 C5 118.7(3) . . ?
O1 C6 C1 125.2(3) . . ?
C5 C6 C1 116.2(3) . . ?
N1 C7 C8 123.0(3) . . ?
N1 C7 H7 113.9(16) . . ?
C8 C7 H7 123.1(16) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 117.0(14) . . ?
C9 C8 H8 122.2(14) . . ?
C8 C9 C10 116.3(3) . . ?
C8 C9 C12 119.2(3) . . ?
C10 C9 C12 124.6(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 119.0(16) . . ?
C9 C10 H10 121.0(16) . . ?
N1 C11 C10 123.1(3) . . ?
N1 C11 H11 113.6(15) . . ?
C10 C11 H11 123.3(15) . . ?
C13 C12 C9 126.4(3) . . ?
C13 C12 H12 120.7(14) . . ?
C9 C12 H12 112.8(14) . . ?
C12 C13 C14 126.1(3) . . ?
C12 C13 H13 118.3(14) . . ?
C14 C13 H13 115.5(13) . . ?
C15 C14 C19 117.6(3) . . ?
C15 C14 C13 122.8(3) . . ?
C19 C14 C13 119.6(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 117.6(16) . . ?
C14 C15 H15 120.7(16) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 119.2(15) . . ?
C17 C16 H16 121.5(16) . . ?
C18 C17 O2 125.8(3) . . ?
C18 C17 C16 120.0(3) . . ?
O2 C17 C16 114.2(3) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0(18) . . ?
C19 C18 H18 120.0(18) . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 120.4(13) . . ?
C14 C19 H19 118.2(13) . . ?
O2 C20 C21 107.0(2) . . ?
O2 C20 H20A 106.6(18) . . ?
C21 C20 H20A 114.9(19) . . ?
O2 C20 H20B 109.4(16) . . ?
C21 C20 H20B 109.3(17) . . ?
H20A C20 H20B 109(3) . . ?
C20 C21 C22 113.6(3) . . ?
C20 C21 H21A 109.7(17) . . ?
C22 C21 H21A 112.7(16) . . ?
C20 C21 H21B 108.4(18) . . ?
C22 C21 H21B 111.7(17) . . ?
H21A C21 H21B 100(2) . . ?
C21 C22 C23 112.3(3) . . ?
C21 C22 H22A 107.3(17) . . ?
C23 C22 H22A 109.9(18) . . ?
C21 C22 H22B 111.4(15) . . ?
C23 C22 H22B 107.3(16) . . ?
H22A C22 H22B 109(2) . . ?
C24 C23 C22 114.3(3) . . ?
C24 C23 H23A 108.4(15) . . ?
C22 C23 H23A 108.3(15) . . ?
C24 C23 H23B 108.5(16) . . ?
C22 C23 H23B 109.4(16) . . ?
H23A C23 H23B 108(2) . . ?
C25 C24 C23 113.3(3) . . ?
C25 C24 H24A 109.2(15) . . ?
C23 C24 H24A 108.5(15) . . ?
C25 C24 H24B 107.8(15) . . ?
C23 C24 H24B 109.6(15) . . ?
H24A C24 H24B 108(2) . . ?
C24 C25 C26 114.4(3) . . ?
C24 C25 H25A 111.9(16) . . ?
C26 C25 H25A 106.7(15) . . ?
C24 C25 H25B 109.7(16) . . ?
C26 C25 H25B 108.1(16) . . ?
H25A C25 H25B 106(2) . . ?
C27 C26 C25 113.8(3) . . ?
C27 C26 H26A 111.0(16) . . ?
C25 C26 H26A 106.8(15) . . ?
C27 C26 H26B 108.5(17) . . ?
C25 C26 H26B 108.3(16) . . ?
H26A C26 H26B 108(2) . . ?
C28 C27 C26 114.9(3) . . ?
C28 C27 H27A 109.2(15) . . ?
C26 C27 H27A 110.7(15) . . ?
C28 C27 H27B 110.3(15) . . ?
C26 C27 H27B 109.1(15) . . ?
H27A C27 H27B 102(2) . . ?
C29 C28 C27 113.4(3) . . ?
C29 C28 H28A 110.5(15) . . ?
C27 C28 H28A 108.6(14) . . ?
C29 C28 H28B 110.7(16) . . ?
C27 C28 H28B 110.4(15) . . ?
H28A C28 H28B 103(2) . . ?
C28 C29 C30 113.8(3) . . ?
C28 C29 H29A 111.0(15) . . ?
C30 C29 H29A 110.0(14) . . ?
C28 C29 H29B 110.7(15) . . ?
C30 C29 H29B 108.8(15) . . ?
H29A C29 H29B 102(2) . . ?
C31 C30 C29 113.4(3) . . ?
C31 C30 H30A 110(2) . . ?
C29 C30 H30A 110.3(19) . . ?
C31 C30 H30B 108.8(17) . . ?
C29 C30 H30B 109.7(16) . . ?
H30A C30 H30B 104(3) . . ?
C30 C31 H31A 110.9(18) . . ?
C30 C31 H31B 110(2) . . ?
H31A C31 H31B 108(3) . . ?
C30 C31 H31C 108.6(19) . . ?
H31A C31 H31C 109(3) . . ?
H31B C31 H31C 110(3) . . ?
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
F1 C1 1.358(3) . ?
F2 C2 1.351(3) . ?
F4 C4 1.354(3) . ?
F3 C3 1.348(3) . ?
F5 C5 1.352(3) . ?
O1 C6 1.345(3) . ?
O1 H1 0.95(3) . ?
O2 C17 1.375(3) . ?
O2 C20 1.436(3) . ?
N1 C7 1.340(4) . ?
N1 C11 1.350(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.363(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.380(4) . ?
C7 C8 1.378(4) . ?
C7 H7 0.93(2) . ?
C8 C9 1.393(4) . ?
C8 H8 0.99(2) . ?
C9 C10 1.394(4) . ?
C9 C12 1.467(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.98(3) . ?
C11 H11 0.98(3) . ?
C12 C13 1.336(4) . ?
C12 H12 1.02(3) . ?
C13 C14 1.465(4) . ?
C13 H13 0.95(2) . ?
C14 C15 1.393(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.99(3) . ?
C16 C17 1.402(4) . ?
C16 H16 0.99(3) . ?
C17 C18 1.373(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.93(3) . ?
C19 H19 1.04(3) . ?
C20 C21 1.504(4) . ?
C20 H20A 1.03(3) . ?
C20 H20B 0.99(3) . ?
C21 C22 1.518(4) . ?
C21 H21A 0.94(3) . ?
C21 H21B 0.97(3) . ?
C22 C23 1.521(4) . ?
C22 H22A 0.97(3) . ?
C22 H22B 1.01(3) . ?
C23 C24 1.519(4) . ?
C23 H23A 0.95(3) . ?
C23 H23B 1.00(3) . ?
C24 C25 1.517(4) . ?
C24 H24A 0.98(3) . ?
C24 H24B 0.98(3) . ?
C25 C26 1.526(4) . ?
C25 H25A 0.99(3) . ?
C25 H25B 1.00(3) . ?
C26 C27 1.518(4) . ?
C26 H26A 0.99(3) . ?
C26 H26B 0.96(3) . ?
C27 C28 1.517(4) . ?
C27 H27A 1.00(3) . ?
C27 H27B 1.01(3) . ?
C28 C29 1.517(4) . ?
C28 H28A 1.03(3) . ?
C28 H28B 0.96(3) . ?
C29 C30 1.520(4) . ?
C29 H29A 0.97(3) . ?
C29 H29B 1.04(3) . ?
C30 C31 1.518(5) . ?
C30 H30A 0.98(3) . ?
C30 H30B 1.00(3) . ?
C31 H31A 0.95(3) . ?
C31 H31B 1.05(4) . ?
C31 H31C 1.01(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.95(3) 1.69(3) 2.613(3) 161(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653080
2 PubChem 92037437
