#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/87/4508790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508790
loop_
_publ_author_name
'Izotova, Lidiya'
'Ibragimov, Bakhtiyar'
'Ashurov, Jamshid'
'Talipov, Samat'
'Weber, Edwin'
_publ_section_title
;
 Growth of Six Different Crystals of the Versatile Host Compound
 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid from Solutions in
 1,4-Dioxane
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2523
_journal_paper_doi               10.1021/cg060274j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         '2(C22 H14 O4), 0.5(C4 O2)'
_chemical_formula_sum            'C46 H32 O9'
_chemical_formula_weight         728.72
_chemical_name_systematic
; 
  1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane clathrate  
;
_space_group_IT_number           2
_symmetry_cell_setting           -P1
_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                101.18(3)
_cell_angle_beta                 105.51(3)
_cell_angle_gamma                90.17(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4197(19)
_cell_length_b                   13.256(3)
_cell_length_c                   15.673(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1846.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6494
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0669
_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)+(0.0445P)²+1.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4249
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060274jsup1.cif
_cod_data_source_block           rt1
_cod_original_cell_volume        1846.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508790
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
O1A O 0.4358(2) 1.03165(17) 0.24464(18) 0.0708(7) Uani 1 1 d . . .
O2A O 0.6683(2) 1.07463(18) 0.25884(18) 0.0759(8) Uani 1 1 d . . .
H2AA H 0.6712 1.0119 0.2451 0.114 Uiso 1 1 calc R . .
O3A O 0.2066(2) 1.22835(18) 0.12528(14) 0.0598(6) Uani 1 1 d . . .
O4A O 0.0133(3) 1.1173(2) 0.07842(17) 0.0906(9) Uani 1 1 d . . .
H4AA H 0.0076 1.1370 0.0312 0.136 Uiso 1 1 calc R . .
C1A C 0.3857(3) 1.2459(2) 0.29988(18) 0.0408(7) Uani 1 1 d . . .
C2A C 0.5139(3) 1.2099(2) 0.28307(19) 0.0444(7) Uani 1 1 d . . .
C3A C 0.6320(4) 1.2797(3) 0.2887(2) 0.0563(9) Uani 1 1 d . . .
C4A C 0.6212(4) 1.3823(3) 0.3139(3) 0.0661(10) Uani 1 1 d . . .
C5A C 0.4803(5) 1.5301(3) 0.3626(3) 0.0827(13) Uani 1 1 d . . .
C6A C 0.3551(5) 1.5667(3) 0.3798(3) 0.0882(14) Uani 1 1 d . . .
C7A C 0.2356(5) 1.4999(3) 0.3711(3) 0.0727(11) Uani 1 1 d . . .
C8A C 0.2445(4) 1.3966(3) 0.3443(2) 0.0571(9) Uani 1 1 d . . .
C9A C 0.3724(3) 1.3547(2) 0.3251(2) 0.0459(7) Uani 1 1 d . . .
C10A C 0.4932(4) 1.4229(2) 0.3336(2) 0.0587(9) Uani 1 1 d . . .
C11A C 0.2626(3) 1.1766(2) 0.30323(19) 0.0410(7) Uani 1 1 d . . .
C12A C 0.1404(3) 1.1418(2) 0.2315(2) 0.0436(7) Uani 1 1 d . . .
C13A C 0.0271(4) 1.0788(3) 0.2420(2) 0.0546(8) Uani 1 1 d . . .
C14A C 0.0382(4) 1.0498(3) 0.3217(3) 0.0605(9) Uani 1 1 d . . .
C15A C 0.1781(4) 1.0500(3) 0.4796(3) 0.0687(10) Uani 1 1 d . . .
C16A C 0.2959(4) 1.0840(3) 0.5515(3) 0.0747(11) Uani 1 1 d . . .
C17A C 0.4036(4) 1.1527(3) 0.5450(3) 0.0711(11) Uani 1 1 d . . .
C18A C 0.3942(4) 1.1826(3) 0.4656(2) 0.0567(9) Uani 1 1 d . . .
C19A C 0.2734(3) 1.1480(2) 0.3882(2) 0.0436(7) Uani 1 1 d . . .
C20A C 0.1618(3) 1.0822(2) 0.3967(2) 0.0524(8) Uani 1 1 d . . .
C21A C 0.5366(3) 1.0976(2) 0.2605(2) 0.0465(7) Uani 1 1 d . . .
C22A C 0.1235(3) 1.1664(2) 0.1414(2) 0.0500(8) Uani 1 1 d . . .
O1B O 0.7082(2) 0.87406(16) 0.21554(15) 0.0574(6) Uani 1 1 d . . .
O2B O 0.4783(2) 0.83347(18) 0.21338(18) 0.0717(7) Uani 1 1 d . . .
H2BA H 0.4743 0.8963 0.2227 0.108 Uiso 1 1 calc R . .
O3B O 1.0308(4) 0.8353(3) 0.0788(2) 0.1153(12) Uani 1 1 d . . .
O4B O 0.8397(3) 0.7245(2) 0.04333(16) 0.0738(7) Uani 1 1 d . . .
H4BA H 0.8290 0.7402 -0.0060 0.111 Uiso 1 1 calc R . .
C1B C 0.7568(3) 0.6555(2) 0.18163(19) 0.0473(7) Uani 1 1 d . . .
C2B C 0.6212(3) 0.6970(2) 0.1745(2) 0.0483(7) Uani 1 1 d . . .
C3B C 0.4898(4) 0.6326(3) 0.1406(2) 0.0642(9) Uani 1 1 d . . .
C4B C 0.4953(5) 0.5292(3) 0.1129(3) 0.0788(12) Uani 1 1 d . . .
C5B C 0.6393(8) 0.3762(3) 0.0868(3) 0.0972(16) Uani 1 1 d . . .
C6B C 0.7692(9) 0.3341(4) 0.0913(4) 0.116(2) Uani 1 1 d . . .
C7B C 0.9001(8) 0.3959(4) 0.1256(4) 0.1116(18) Uani 1 1 d . . .
C8B C 0.8982(5) 0.4992(3) 0.1556(3) 0.0813(12) Uani 1 1 d . . .
C9B C 0.7628(4) 0.5465(2) 0.1507(2) 0.0593(9) Uani 1 1 d . . .
C10B C 0.6298(5) 0.4842(3) 0.1162(2) 0.0717(11) Uani 1 1 d . . .
C11B C 0.9002(3) 0.7145(2) 0.2330(2) 0.0458(7) Uani 1 1 d . . .
C12B C 0.9908(3) 0.7630(2) 0.1963(2) 0.0520(8) Uani 1 1 d . . .
C13B C 1.1284(4) 0.8113(3) 0.2520(3) 0.0652(10) Uani 1 1 d . . .
C14B C 1.1718(4) 0.8110(3) 0.3417(3) 0.0672(10) Uani 1 1 d . . .
C15B C 1.1247(5) 0.7621(3) 0.4768(3) 0.0716(11) Uani 1 1 d . . .
C16B C 1.0374(5) 0.7132(4) 0.5136(3) 0.0805(12) Uani 1 1 d . . .
C17B C 0.9042(5) 0.6629(4) 0.4608(3) 0.0778(11) Uani 1 1 d . . .
C18B C 0.8604(4) 0.6632(3) 0.3703(2) 0.0611(9) Uani 1 1 d . . .
C19B C 0.9464(3) 0.7131(2) 0.3282(2) 0.0499(8) Uani 1 1 d . . .
C20B C 1.0824(4) 0.7634(3) 0.3827(2) 0.0572(9) Uani 1 1 d . . .
C22B C 0.9534(4) 0.7758(3) 0.1008(2) 0.0594(9) Uani 1 1 d . . .
C21B C 0.6059(3) 0.8093(2) 0.2030(2) 0.0470(7) Uani 1 1 d . . .
H3A H 0.716(4) 1.250(2) 0.270(2) 0.063(10) Uiso 1 1 d . . .
H4A H 0.702(4) 1.427(3) 0.316(2) 0.073(10) Uiso 1 1 d . . .
H5A H 0.562(4) 1.574(3) 0.366(2) 0.082(12) Uiso 1 1 d . . .
H6A H 0.361(5) 1.642(4) 0.405(3) 0.115(15) Uiso 1 1 d . . .
H7A H 0.144(4) 1.528(3) 0.387(3) 0.101(14) Uiso 1 1 d . . .
H8A H 0.163(3) 1.352(2) 0.3390(19) 0.051(9) Uiso 1 1 d . . .
H13A H -0.058(4) 1.060(3) 0.190(2) 0.072(10) Uiso 1 1 d . . .
H14A H -0.040(4) 1.010(2) 0.330(2) 0.067(10) Uiso 1 1 d . . .
H15A H 0.099(4) 1.006(3) 0.481(2) 0.073(11) Uiso 1 1 d . . .
H16A H 0.305(4) 1.064(3) 0.610(3) 0.082(11) Uiso 1 1 d . . .
H17A H 0.485(4) 1.176(3) 0.598(3) 0.087(12) Uiso 1 1 d . . .
H18A H 0.472(3) 1.226(2) 0.460(2) 0.056(9) Uiso 1 1 d . . .
H3B H 0.393(4) 0.671(3) 0.135(2) 0.076(11) Uiso 1 1 d . . .
H4B H 0.398(4) 0.487(3) 0.094(3) 0.091(12) Uiso 1 1 d . . .
H5B H 0.552(5) 0.336(4) 0.067(3) 0.109(17) Uiso 1 1 d . . .
H6B H 0.778(5) 0.261(4) 0.071(3) 0.118(16) Uiso 1 1 d . . .
H7B H 0.999(6) 0.370(4) 0.129(3) 0.135(19) Uiso 1 1 d . . .
H8B H 0.992(3) 0.545(2) 0.178(2) 0.059(10) Uiso 1 1 d . . .
H13B H 1.185(3) 0.845(2) 0.221(2) 0.062(10) Uiso 1 1 d . . .
H14B H 1.266(4) 0.845(3) 0.378(2) 0.077(11) Uiso 1 1 d . . .
H15B H 1.216(4) 0.795(3) 0.507(2) 0.066(10) Uiso 1 1 d . . .
H16B H 1.065(4) 0.709(3) 0.579(3) 0.098(13) Uiso 1 1 d . . .
H17B H 0.835(5) 0.626(3) 0.490(3) 0.112(15) Uiso 1 1 d . . .
H18B H 0.759(4) 0.632(3) 0.333(2) 0.075(11) Uiso 1 1 d . . .
C1S C 0.3622(6) 0.9794(7) 0.0026(4) 0.137(3) Uani 1 1 d . . .
H1SA H 0.3185 0.9450 -0.0596 0.165 Uiso 1 1 calc R A 1
H1SB H 0.2868 0.9832 0.0346 0.165 Uiso 1 1 calc R A 1
C2S C 0.5810(9) 0.9185(6) -0.0058(5) 0.150(3) Uani 1 1 d . . .
H2SA H 0.5315 0.8864 -0.0679 0.180 Uiso 1 1 calc R B 1
H2SB H 0.6621 0.8770 0.0162 0.180 Uiso 1 1 calc R B 1
O1S O 0.4850(6) 0.9218(3) 0.0452(3) 0.104(2) Uani 0.769(8) 1 d P C 1
O1SA O 0.4013(15) 0.9315(11) -0.0692(11) 0.116(7) Uani 0.231(8) 1 d P C 2
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'
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
C21A O2A H2AA 109.5 . .
C22A O4A H4AA 109.5 . .
C2A C1A C9A 119.7(3) . .
C2A C1A C11A 123.0(3) . .
C9A C1A C11A 117.0(2) . .
C1A C2A C3A 120.4(3) . .
C1A C2A C21A 122.1(3) . .
C3A C2A C21A 117.5(3) . .
C4A C3A C2A 120.3(3) . .
C4A C3A H3A 123.1(19) . .
C2A C3A H3A 116.5(19) . .
C3A C4A C10A 121.5(3) . .
C3A C4A H4A 118(2) . .
C10A C4A H4A 120(2) . .
C6A C5A C10A 121.3(4) . .
C6A C5A H5A 122(2) . .
C10A C5A H5A 116(2) . .
C5A C6A C7A 120.6(4) . .
C5A C6A H6A 115(3) . .
C7A C6A H6A 124(3) . .
C8A C7A C6A 119.7(4) . .
C8A C7A H7A 120(2) . .
C6A C7A H7A 120(2) . .
C7A C8A C9A 121.7(3) . .
C7A C8A H8A 119.5(18) . .
C9A C8A H8A 118.8(18) . .
C8A C9A C10A 118.3(3) . .
C8A C9A C1A 122.5(3) . .
C10A C9A C1A 119.2(3) . .
C4A C10A C9A 118.9(3) . .
C4A C10A C5A 122.8(3) . .
C9A C10A C5A 118.3(3) . .
C12A C11A C19A 119.1(3) . .
C12A C11A C1A 124.5(3) . .
C19A C11A C1A 116.4(2) . .
C11A C12A C13A 120.4(3) . .
C11A C12A C22A 122.0(3) . .
C13A C12A C22A 117.6(3) . .
C14A C13A C12A 120.7(3) . .
C14A C13A H13A 123(2) . .
C12A C13A H13A 116(2) . .
C13A C14A C20A 121.1(3) . .
C13A C14A H14A 121(2) . .
C20A C14A H14A 118(2) . .
C16A C15A C20A 121.1(4) . .
C16A C15A H15A 124(2) . .
C20A C15A H15A 115(2) . .
C15A C16A C17A 120.2(4) . .
C15A C16A H16A 121(2) . .
C17A C16A H16A 119(2) . .
C18A C17A C16A 120.3(4) . .
C18A C17A H17A 122(2) . .
C16A C17A H17A 118(2) . .
C17A C18A C19A 121.3(3) . .
C17A C18A H18A 120.6(18) . .
C19A C18A H18A 118.0(18) . .
C20A C19A C18A 117.8(3) . .
C20A C19A C11A 119.8(3) . .
C18A C19A C11A 122.4(3) . .
C14A C20A C19A 118.8(3) . .
C14A C20A C15A 122.0(3) . .
C19A C20A C15A 119.2(3) . .
O1A C21A O2A 122.4(3) . .
O1A C21A C2A 122.1(3) . .
O2A C21A C2A 115.4(3) . .
O3A C22A O4A 121.3(3) . .
O3A C22A C12A 124.0(3) . .
O4A C22A C12A 114.6(3) . .
C21B O2B H2BA 109.5 . .
C22B O4B H4BA 109.5 . .
C2B C1B C9B 119.1(3) . .
C2B C1B C11B 123.4(3) . .
C9B C1B C11B 116.9(3) . .
C1B C2B C3B 120.4(3) . .
C1B C2B C21B 122.2(3) . .
C3B C2B C21B 117.4(3) . .
C4B C3B C2B 120.6(4) . .
C4B C3B H3B 124.5(19) . .
C2B C3B H3B 114.7(19) . .
C3B C4B C10B 121.0(4) . .
C3B C4B H4B 117(2) . .
C10B C4B H4B 122(2) . .
C6B C5B C10B 121.6(5) . .
C6B C5B H5B 121(3) . .
C10B C5B H5B 117(3) . .
C5B C6B C7B 120.1(5) . .
C5B C6B H6B 123(3) . .
C7B C6B H6B 117(3) . .
C8B C7B C6B 120.9(5) . .
C8B C7B H7B 115(3) . .
C6B C7B H7B 124(3) . .
C7B C8B C9B 120.4(5) . .
C7B C8B H8B 121.5(19) . .
C9B C8B H8B 118.0(18) . .
C8B C9B C10B 118.9(3) . .
C8B C9B C1B 121.9(3) . .
C10B C9B C1B 119.3(3) . .
C4B C10B C9B 119.6(3) . .
C4B C10B C5B 122.4(4) . .
C9B C10B C5B 118.0(5) . .
C12B C11B C19B 119.1(3) . .
C12B C11B C1B 125.7(3) . .
C19B C11B C1B 115.1(3) . .
C11B C12B C13B 120.0(3) . .
C11B C12B C22B 124.9(3) . .
C13B C12B C22B 115.0(3) . .
C14B C13B C12B 121.1(4) . .
C14B C13B H13B 124.2(19) . .
C12B C13B H13B 114.7(19) . .
C13B C14B C20B 121.1(4) . .
C13B C14B H14B 120(2) . .
C20B C14B H14B 119(2) . .
C16B C15B C20B 120.7(4) . .
C16B C15B H15B 126(2) . .
C20B C15B H15B 114(2) . .
C15B C16B C17B 120.9(4) . .
C15B C16B H16B 123(2) . .
C17B C16B H16B 116(2) . .
C18B C17B C16B 119.6(4) . .
C18B C17B H17B 119(2) . .
C16B C17B H17B 121(2) . .
C17B C18B C19B 122.0(4) . .
C17B C18B H18B 119(2) . .
C19B C18B H18B 118.4(19) . .
C18B C19B C20B 117.8(3) . .
C18B C19B C11B 122.3(3) . .
C20B C19B C11B 119.9(3) . .
C14B C20B C19B 118.7(3) . .
C14B C20B C15B 122.4(3) . .
C19B C20B C15B 118.9(3) . .
O3B C22B O4B 121.7(3) . .
O3B C22B C12B 119.4(3) . .
O4B C22B C12B 118.9(3) . .
O1B C21B O2B 123.0(3) . .
O1B C21B C2B 122.3(3) . .
O2B C21B C2B 114.8(3) . .
O1SA C1S C2S 97.9(9) . 2_675
O1SA C1S O1S 79.3(8) . .
C2S C1S O1S 108.3(5) 2_675 .
O1SA C1S H1SA 39.6 . .
C2S C1S H1SA 110.0 2_675 .
O1S C1S H1SA 110.0 . .
O1SA C1S H1SB 144.9 . .
C2S C1S H1SB 110.0 2_675 .
O1S C1S H1SB 110.0 . .
H1SA C1S H1SB 108.4 . .
O1S C2S C1S 110.8(5) . 2_675
O1S C2S O1SA 69.0(6) . .
C1S C2S O1SA 96.6(7) 2_675 .
O1S C2S H2SA 109.5 . .
C1S C2S H2SA 109.5 2_675 .
O1SA C2S H2SA 51.0 . .
O1S C2S H2SB 109.5 . .
C1S C2S H2SB 109.5 2_675 .
O1SA C2S H2SB 151.8 . .
H2SA C2S H2SB 108.1 . .
C2S O1S C1S 105.2(4) . .
C1S O1SA C2S 92.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C21A 1.230(3) .
O2A C21A 1.284(3) .
O2A H2AA 0.8200 .
O3A C22A 1.238(4) .
O4A C22A 1.294(4) .
O4A H4AA 0.8200 .
C1A C2A 1.371(4) .
C1A C9A 1.434(4) .
C1A C11A 1.495(4) .
C2A C3A 1.417(4) .
C2A C21A 1.492(4) .
C3A C4A 1.353(5) .
C3A H3A 0.97(3) .
C4A C10A 1.407(5) .
C4A H4A 0.96(3) .
C5A C6A 1.349(6) .
C5A C10A 1.422(5) .
C5A H5A 0.95(4) .
C6A C7A 1.391(5) .
C6A H6A 1.00(4) .
C7A C8A 1.363(5) .
C7A H7A 1.01(4) .
C8A C9A 1.409(4) .
C8A H8A 0.94(3) .
C9A C10A 1.413(4) .
C11A C12A 1.380(4) .
C11A C19A 1.432(4) .
C12A C13A 1.416(4) .
C12A C22A 1.479(4) .
C13A C14A 1.356(5) .
C13A H13A 0.97(3) .
C14A C20A 1.411(5) .
C14A H14A 0.95(3) .
C15A C16A 1.355(5) .
C15A C20A 1.415(5) .
C15A H15A 0.95(3) .
C16A C17A 1.397(5) .
C16A H16A 0.98(4) .
C17A C18A 1.360(5) .
C17A H17A 0.96(4) .
C18A C19A 1.421(4) .
C18A H18A 0.96(3) .
C19A C20A 1.414(4) .
O1B C21B 1.238(3) .
O2B C21B 1.288(3) .
O2B H2BA 0.8200 .
O3B C22B 1.228(4) .
O4B C22B 1.290(4) .
O4B H4BA 0.8200 .
C1B C2B 1.377(4) .
C1B C9B 1.439(4) .
C1B C11B 1.501(4) .
C2B C3B 1.418(4) .
C2B C21B 1.489(4) .
C3B C4B 1.361(5) .
C3B H3B 1.04(3) .
C4B C10B 1.394(6) .
C4B H4B 1.01(4) .
C5B C6B 1.337(8) .
C5B C10B 1.427(6) .
C5B H5B 0.93(4) .
C6B C7B 1.396(8) .
C6B H6B 0.97(5) .
C7B C8B 1.361(6) .
C7B H7B 0.99(5) .
C8B C9B 1.412(5) .
C8B H8B 1.01(3) .
C9B C10B 1.415(5) .
C11B C12B 1.369(4) .
C11B C19B 1.442(4) .
C12B C13B 1.423(5) .
C12B C22B 1.487(5) .
C13B C14B 1.356(5) .
C13B H13B 0.96(3) .
C14B C20B 1.402(5) .
C14B H14B 0.97(4) .
C15B C16B 1.351(6) .
C15B C20B 1.425(5) .
C15B H15B 0.92(3) .
C16B C17B 1.389(6) .
C16B H16B 1.00(4) .
C17B C18B 1.367(5) .
C17B H17B 1.06(4) .
C18B C19B 1.407(5) .
C18B H18B 1.01(3) .
C19B C20B 1.415(4) .
C1S O1SA 1.324(14) .
C1S C2S 1.440(8) 2_675
C1S O1S 1.469(8) .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
C2S O1S 1.353(6) .
C2S C1S 1.440(8) 2_675
C2S O1SA 1.747(15) .
C2S H2SA 0.9700 .
C2S H2SB 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146758
