#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/12/7201210.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_7201210
loop_
_publ_author_name
'Pigge, F. Christopher'
'Dighe, Mayuri K.'
'Swenson, Dale C.'
_publ_section_title
;
 A 1D crystalline organic polyrotaxane formed via hydrogen
 bond-mediated self-assembly of a conformationally flexible
 tri-carboxylic acid
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1227
_journal_paper_doi               10.1039/b906196g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C30 H18 O9'
_chemical_formula_sum            'C30 H18 O9'
_chemical_formula_weight         522.44
_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                103.301(5)
_cell_angle_beta                 94.507(5)
_cell_angle_gamma                108.265(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4264(8)
_cell_length_b                   11.3620(12)
_cell_length_c                   15.2805(16)
_cell_measurement_reflns_used    5259
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1175.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV< 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.2 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL v6.2 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL v6.2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28836
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0464
_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)+(0.0725P)²+0.2722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3069
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906196g.txt
_cod_data_source_block           fcp86
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7201210
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
C1 C 0.8009(3) -0.05206(18) 0.60156(13) 0.0318(5) Uani 1 1 d . . .
C2 C 0.9789(3) -0.04269(18) 0.64499(13) 0.0324(5) Uani 1 1 d . . .
H2 H 1.0853 0.0345 0.6549 0.039 Uiso 1 1 calc R . .
C3 C 1.0023(3) -0.14506(18) 0.67390(13) 0.0318(5) Uani 1 1 d . . .
C4 C 0.8433(3) -0.25581(18) 0.66109(13) 0.0308(4) Uani 1 1 d . . .
H4 H 0.8589 -0.3272 0.6791 0.037 Uiso 1 1 calc R . .
C5 C 0.6622(3) -0.26445(18) 0.62260(13) 0.0309(4) Uani 1 1 d . . .
C6 C 0.6428(3) -0.16282(18) 0.59063(13) 0.0325(5) Uani 1 1 d . . .
H6 H 0.5212 -0.1692 0.5613 0.039 Uiso 1 1 calc R . .
C7 C 0.7793(3) 0.05176(19) 0.55974(14) 0.0335(5) Uani 1 1 d . . .
O7 O 0.6973(2) 0.02170(14) 0.48110(10) 0.0440(4) Uani 1 1 d . . .
C8 C 1.1905(3) -0.14775(19) 0.71457(14) 0.0353(5) Uani 1 1 d . . .
O8 O 1.2303(2) -0.24495(14) 0.68776(12) 0.0520(4) Uani 1 1 d . . .
C9 C 0.4925(3) -0.38641(19) 0.60645(14) 0.0334(5) Uani 1 1 d . . .
O9 O 0.3607(2) -0.41410(14) 0.54404(10) 0.0436(4) Uani 1 1 d . . .
C11 C 0.8629(3) 0.18926(19) 0.61411(14) 0.0322(5) Uani 1 1 d . . .
C12 C 0.9202(3) 0.22471(18) 0.70799(14) 0.0329(5) Uani 1 1 d . . .
H12 H 0.9045 0.1602 0.7396 0.039 Uiso 1 1 calc R . .
C13 C 1.0000(3) 0.35318(18) 0.75576(14) 0.0334(5) Uani 1 1 d . . .
C14 C 1.0202(3) 0.44801(19) 0.70965(15) 0.0372(5) Uani 1 1 d . . .
H14 H 1.0760 0.5363 0.7421 0.045 Uiso 1 1 calc R . .
C15 C 0.9589(3) 0.4134(2) 0.61672(15) 0.0381(5) Uani 1 1 d . . .
H15 H 0.9700 0.4782 0.5857 0.046 Uiso 1 1 calc R . .
C16 C 0.8816(3) 0.28519(19) 0.56856(14) 0.0359(5) Uani 1 1 d . . .
H16 H 0.8411 0.2621 0.5045 0.043 Uiso 1 1 calc R . .
C17 C 1.0707(3) 0.38873(19) 0.85460(15) 0.0390(5) Uani 1 1 d . . .
O17 O 1.0585(2) 0.30349(14) 0.89549(10) 0.0477(4) Uani 1 1 d . . .
O18 O 1.1460(3) 0.51020(14) 0.89407(11) 0.0571(5) Uani 1 1 d . . .
H18 H 1.1984 0.5212 0.9475 0.086 Uiso 1 1 calc R . .
C21 C 1.3190(3) -0.03958(18) 0.79102(14) 0.0327(5) Uani 1 1 d . . .
C22 C 1.4947(3) -0.04740(19) 0.82365(14) 0.0352(5) Uani 1 1 d . . .
H22 H 1.5345 -0.1151 0.7925 0.042 Uiso 1 1 calc R . .
C23 C 1.6115(3) 0.04258(19) 0.90091(14) 0.0362(5) Uani 1 1 d . . .
C24 C 1.5549(3) 0.1427(2) 0.94600(15) 0.0420(5) Uani 1 1 d . . .
H24 H 1.6352 0.2052 0.9986 0.050 Uiso 1 1 calc R . .
C25 C 1.3807(3) 0.1511(2) 0.91396(15) 0.0423(5) Uani 1 1 d . . .
H25 H 1.3418 0.2195 0.9448 0.051 Uiso 1 1 calc R . .
C26 C 1.2632(3) 0.06049(19) 0.83728(14) 0.0363(5) Uani 1 1 d . . .
H26 H 1.1436 0.0666 0.8161 0.044 Uiso 1 1 calc R . .
C27 C 1.7888(3) 0.0273(2) 0.93943(15) 0.0391(5) Uani 1 1 d . . .
O27 O 1.8330(2) -0.06807(16) 0.89886(11) 0.0529(4) Uani 1 1 d . . .
O28 O 1.8846(2) 0.10852(15) 1.01323(11) 0.0531(4) Uani 1 1 d . . .
H28 H 1.9714 0.0841 1.0332 0.080 Uiso 1 1 calc R . .
C31 C 0.4960(3) -0.47659(18) 0.66359(14) 0.0327(5) Uani 1 1 d . . .
C32 C 0.5811(3) -0.43579(18) 0.75431(13) 0.0326(5) Uani 1 1 d . . .
H32 H 0.6333 -0.3465 0.7845 0.039 Uiso 1 1 calc R . .
C33 C 0.5900(3) -0.52604(19) 0.80106(14) 0.0343(5) Uani 1 1 d . . .
C34 C 0.5139(3) -0.65695(19) 0.75684(14) 0.0394(5) Uani 1 1 d . . .
H34 H 0.5231 -0.7183 0.7884 0.047 Uiso 1 1 calc R . .
C35 C 0.4254(3) -0.69736(19) 0.66723(14) 0.0398(5) Uani 1 1 d . . .
H35 H 0.3724 -0.7867 0.6371 0.048 Uiso 1 1 calc R . .
C36 C 0.4137(3) -0.60830(19) 0.62144(14) 0.0366(5) Uani 1 1 d . . .
H36 H 0.3488 -0.6368 0.5603 0.044 Uiso 1 1 calc R . .
C37 C 0.6892(3) -0.4852(2) 0.89607(15) 0.0405(5) Uani 1 1 d . . .
O37 O 0.6927(3) -0.56644(15) 0.93772(11) 0.0650(5) Uani 1 1 d . . .
O38 O 0.7742(2) -0.36309(13) 0.93168(11) 0.0513(4) Uani 1 1 d . . .
H38 H 0.8343 -0.3504 0.9838 0.077 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'
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
C2 C1 C6 119.73(18) . . ?
C2 C1 C7 121.05(17) . . ?
C6 C1 C7 119.06(18) . . ?
C3 C2 C1 120.67(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 118.76(18) . . ?
C2 C3 C8 124.47(17) . . ?
C4 C3 C8 116.70(17) . . ?
C5 C4 C3 121.49(18) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.92(17) . . ?
C4 C5 C9 120.94(17) . . ?
C6 C5 C9 119.85(18) . . ?
C1 C6 C5 120.26(18) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O7 C7 C11 121.30(18) . . ?
O7 C7 C1 119.22(17) . . ?
C11 C7 C1 119.45(17) . . ?
O8 C8 C21 120.42(18) . . ?
O8 C8 C3 118.26(18) . . ?
C21 C8 C3 121.12(17) . . ?
O9 C9 C31 121.00(17) . . ?
O9 C9 C5 120.05(18) . . ?
C31 C9 C5 118.80(17) . . ?
C12 C11 C16 119.24(18) . . ?
C12 C11 C7 122.26(17) . . ?
C16 C11 C7 118.49(18) . . ?
C13 C12 C11 120.54(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.79(19) . . ?
C12 C13 C17 119.70(17) . . ?
C14 C13 C17 120.46(18) . . ?
C15 C14 C13 119.92(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.46(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.02(19) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O17 C17 O18 123.4(2) . . ?
O17 C17 C13 120.50(18) . . ?
O18 C17 C13 116.09(18) . . ?
C17 O18 H18 109.5 . . ?
C26 C21 C22 118.87(19) . . ?
C26 C21 C8 122.94(18) . . ?
C22 C21 C8 117.79(18) . . ?
C23 C22 C21 120.71(19) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.83(19) . . ?
C22 C23 C27 120.32(19) . . ?
C24 C23 C27 119.70(19) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.47(19) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O28 C27 O27 123.9(2) . . ?
O28 C27 C23 117.6(2) . . ?
O27 C27 C23 118.39(19) . . ?
C27 O28 H28 109.5 . . ?
C32 C31 C36 119.18(18) . . ?
C32 C31 C9 123.33(17) . . ?
C36 C31 C9 117.46(18) . . ?
C31 C32 C33 119.80(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.19(19) . . ?
C34 C33 C37 118.83(18) . . ?
C32 C33 C37 120.89(17) . . ?
C35 C34 C33 119.90(19) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.94(19) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.90(19) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
O37 C37 O38 122.7(2) . . ?
O37 C37 C33 120.33(18) . . ?
O38 C37 C33 116.92(18) . . ?
C37 O38 H38 109.5 . . ?
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
C1 C2 1.393(3) . ?
C1 C6 1.392(3) . ?
C1 C7 1.508(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C8 1.497(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 C9 1.506(3) . ?
C6 H6 0.9500 . ?
C7 O7 1.224(2) . ?
C7 C11 1.493(3) . ?
C8 O8 1.221(2) . ?
C8 C21 1.488(3) . ?
C9 O9 1.220(2) . ?
C9 C31 1.496(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C17 1.477(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O17 1.252(2) . ?
C17 O18 1.289(2) . ?
O18 H18 0.8400 . ?
C21 C26 1.391(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C27 1.476(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O28 1.270(3) . ?
C27 O27 1.270(3) . ?
O28 H28 0.8400 . ?
C31 C32 1.385(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 C37 1.474(3) . ?
C34 C35 1.378(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O37 1.241(3) . ?
C37 O38 1.292(2) . ?
O38 H38 0.8400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.9(3) . . . . ?
C7 C1 C2 C3 -172.44(18) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C8 175.11(19) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C8 C3 C4 C5 -179.02(18) . . . . ?
C3 C4 C5 C6 4.4(3) . . . . ?
C3 C4 C5 C9 178.10(19) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C7 C1 C6 C5 175.15(18) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C9 C5 C6 C1 -177.08(18) . . . . ?
C2 C1 C7 O7 129.5(2) . . . . ?
C6 C1 C7 O7 -45.9(3) . . . . ?
C2 C1 C7 C11 -48.9(3) . . . . ?
C6 C1 C7 C11 135.70(19) . . . . ?
C2 C3 C8 O8 -134.7(2) . . . . ?
C4 C3 C8 O8 42.3(3) . . . . ?
C2 C3 C8 C21 50.3(3) . . . . ?
C4 C3 C8 C21 -132.7(2) . . . . ?
C4 C5 C9 O9 -150.8(2) . . . . ?
C6 C5 C9 O9 22.9(3) . . . . ?
C4 C5 C9 C31 24.7(3) . . . . ?
C6 C5 C9 C31 -161.62(18) . . . . ?
O7 C7 C11 C12 166.2(2) . . . . ?
C1 C7 C11 C12 -15.4(3) . . . . ?
O7 C7 C11 C16 -13.1(3) . . . . ?
C1 C7 C11 C16 165.30(18) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?
C7 C11 C12 C13 178.88(19) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C11 C12 C13 C17 -176.34(19) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C17 C13 C14 C15 177.99(19) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
C7 C11 C16 C15 -179.78(19) . . . . ?
C12 C13 C17 O17 -0.2(3) . . . . ?
C14 C13 C17 O17 -177.6(2) . . . . ?
C12 C13 C17 O18 178.9(2) . . . . ?
C14 C13 C17 O18 1.5(3) . . . . ?
O8 C8 C21 C26 -165.8(2) . . . . ?
C3 C8 C21 C26 9.1(3) . . . . ?
O8 C8 C21 C22 6.9(3) . . . . ?
C3 C8 C21 C22 -178.24(18) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C8 C21 C22 C23 -172.83(19) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 C27 174.74(18) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C27 C23 C24 C25 -174.82(19) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C8 C21 C26 C25 173.08(19) . . . . ?
C22 C23 C27 O28 -176.01(19) . . . . ?
C24 C23 C27 O28 -0.5(3) . . . . ?
C22 C23 C27 O27 1.6(3) . . . . ?
C24 C23 C27 O27 177.1(2) . . . . ?
O9 C9 C31 C32 -149.9(2) . . . . ?
C5 C9 C31 C32 34.6(3) . . . . ?
O9 C9 C31 C36 32.1(3) . . . . ?
C5 C9 C31 C36 -143.42(19) . . . . ?
C36 C31 C32 C33 2.4(3) . . . . ?
C9 C31 C32 C33 -175.56(19) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C31 C32 C33 C37 176.58(19) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C37 C33 C34 C35 -178.1(2) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C31 2.1(3) . . . . ?
C32 C31 C36 C35 -3.5(3) . . . . ?
C9 C31 C36 C35 174.54(19) . . . . ?
C34 C33 C37 O37 -5.0(3) . . . . ?
C32 C33 C37 O37 178.5(2) . . . . ?
C34 C33 C37 O38 173.3(2) . . . . ?
C32 C33 C37 O38 -3.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653615
2 PubChem 139194472
