#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/47/7104760.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_7104760
loop_
_publ_author_name
'Shukla, Ruchi'
'Lindeman, Sergey V'
'Rathore, Rajendra'
_publ_section_title
;
 Terphenyl crowns: a new family of receptors containing ethereal
 canopies that direct potassium cation onto benzenoid platforms for
 cation-pi interactions.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5600
_journal_page_last               5602
_journal_paper_doi               10.1039/b912796h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C26 H28 O5'
_chemical_formula_weight         420.48
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.9020(10)
_cell_angle_beta                 98.7730(10)
_cell_angle_gamma                102.9340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2824(2)
_cell_length_b                   10.4418(2)
_cell_length_c                   11.6456(2)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      4
_cell_volume                     1085.78(4)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8959
_diffrn_reflns_theta_full        66.22
_diffrn_reflns_theta_max         61.22
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. Program for empirical absorption correction of
area-detector data. University of Goetingen. Germany.
Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3004
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912796h.txt
_cod_data_source_block           raj4d
_cod_database_code               7104760
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
O1 O 0.01934(8) 0.78440(8) 0.08137(7) 0.0249(2) Uani 1 1 d . . .
O2 O 0.28622(9) 0.65977(8) 0.11800(7) 0.0308(2) Uani 1 1 d . . .
O3 O 0.31877(10) 0.53004(10) 0.35696(8) 0.0408(3) Uani 1 1 d . . .
O4 O 0.42334(11) 0.81016(10) 0.41318(7) 0.0390(3) Uani 1 1 d . . .
O5 O 0.12334(8) 0.87117(7) 0.38322(6) 0.02144(19) Uani 1 1 d . . .
C1 C 0.14756(13) 0.81534(13) 0.02355(10) 0.0247(3) Uani 1 1 d . . .
C2 C 0.27970(13) 0.79362(12) 0.10692(11) 0.0273(3) Uani 1 1 d . . .
C3 C 0.17418(14) 0.58371(14) 0.17834(13) 0.0338(3) Uani 1 1 d . . .
C4 C 0.23660(15) 0.48221(13) 0.24639(13) 0.0354(3) Uani 1 1 d . . .
C5 C 0.46826(14) 0.60267(13) 0.35680(12) 0.0306(3) Uani 1 1 d . . .
C6 C 0.50448(17) 0.71213(14) 0.44859(12) 0.0360(3) Uani 1 1 d . . .
C7 C 0.35037(13) 0.85110(12) 0.49948(10) 0.0219(3) Uani 1 1 d . . .
C8 C 0.25941(12) 0.94532(11) 0.45089(10) 0.0198(3) Uani 1 1 d . . .
C11 C -0.21466(11) 0.64155(11) 0.17668(9) 0.0183(2) Uani 1 1 d . . .
C12 C -0.24921(12) 0.50459(11) 0.17362(10) 0.0212(3) Uani 1 1 d . . .
C13 C -0.22477(12) 0.43743(12) 0.27402(10) 0.0234(3) Uani 1 1 d . . .
C14 C -0.16288(12) 0.50663(11) 0.37923(10) 0.0226(3) Uani 1 1 d . . .
C15 C -0.12754(12) 0.64288(11) 0.38326(10) 0.0200(3) Uani 1 1 d . . .
C16 C -0.15363(11) 0.71263(11) 0.28362(9) 0.0176(2) Uani 1 1 d . . .
C21 C -0.24055(12) 0.70954(11) 0.06599(9) 0.0189(2) Uani 1 1 d . . .
C22 C -0.38436(13) 0.70179(11) 0.00674(10) 0.0223(3) Uani 1 1 d . . .
C23 C -0.40762(14) 0.76669(12) -0.09561(10) 0.0262(3) Uani 1 1 d . . .
C24 C -0.28630(14) 0.83847(12) -0.13989(10) 0.0267(3) Uani 1 1 d . . .
C25 C -0.14132(14) 0.84587(12) -0.08379(10) 0.0244(3) Uani 1 1 d . . .
C26 C -0.11862(12) 0.78168(11) 0.01869(9) 0.0204(3) Uani 1 1 d . . .
C31 C -0.12432(12) 0.85909(11) 0.29222(9) 0.0179(2) Uani 1 1 d . . .
C32 C -0.23692(13) 0.92300(11) 0.24981(9) 0.0198(3) Uani 1 1 d . . .
C33 C -0.21416(13) 1.05913(11) 0.25767(10) 0.0211(3) Uani 1 1 d . . .
C34 C -0.07696(13) 1.13402(12) 0.31083(10) 0.0218(3) Uani 1 1 d . . .
C35 C 0.03752(13) 1.07354(11) 0.35495(9) 0.0200(3) Uani 1 1 d . . .
C36 C 0.01507(12) 0.93727(11) 0.34498(9) 0.0176(2) Uani 1 1 d . . .
H1A H 0.1661(14) 0.9080(14) 0.0016(11) 0.027(3) Uiso 1 1 d . . .
H1B H 0.1290(13) 0.7569(12) -0.0476(11) 0.020(3) Uiso 1 1 d . . .
H2A H 0.3729(15) 0.8366(12) 0.0777(11) 0.027(3) Uiso 1 1 d . . .
H2B H 0.2796(14) 0.8359(13) 0.1835(12) 0.026(3) Uiso 1 1 d . . .
H3A H 0.0861(18) 0.5397(15) 0.1192(13) 0.045(4) Uiso 1 1 d . . .
H3B H 0.1413(17) 0.6433(15) 0.2348(13) 0.044(4) Uiso 1 1 d . . .
H4A H 0.3014(17) 0.4413(14) 0.1998(13) 0.041(4) Uiso 1 1 d . . .
H4B H 0.1494(18) 0.4112(15) 0.2632(13) 0.044(4) Uiso 1 1 d . . .
H5A H 0.5396(16) 0.5437(14) 0.3753(12) 0.033(3) Uiso 1 1 d . . .
H5B H 0.4797(14) 0.6411(12) 0.2802(12) 0.024(3) Uiso 1 1 d . . .
H6A H 0.4793(16) 0.6765(14) 0.5235(13) 0.037(4) Uiso 1 1 d . . .
H6B H 0.6170(19) 0.7532(15) 0.4606(13) 0.045(4) Uiso 1 1 d . . .
H7A H 0.4248(14) 0.8957(12) 0.5667(11) 0.023(3) Uiso 1 1 d . . .
H7B H 0.2842(15) 0.7740(13) 0.5280(11) 0.028(3) Uiso 1 1 d . . .
H8A H 0.2368(13) 0.9960(12) 0.5144(11) 0.018(3) Uiso 1 1 d . . .
H8B H 0.3160(13) 1.0077(12) 0.4015(10) 0.018(3) Uiso 1 1 d . . .
H12 H -0.2894(14) 0.4559(12) 0.0999(11) 0.022(3) Uiso 1 1 d . . .
H13 H -0.2510(14) 0.3416(14) 0.2699(11) 0.027(3) Uiso 1 1 d . . .
H14 H -0.1464(14) 0.4601(13) 0.4510(11) 0.025(3) Uiso 1 1 d . . .
H15 H -0.0862(14) 0.6924(12) 0.4557(11) 0.022(3) Uiso 1 1 d . . .
H22 H -0.4694(15) 0.6520(12) 0.0382(11) 0.024(3) Uiso 1 1 d . . .
H23 H -0.5105(15) 0.7615(12) -0.1365(11) 0.028(3) Uiso 1 1 d . . .
H24 H -0.3015(14) 0.8845(13) -0.2122(12) 0.030(3) Uiso 1 1 d . . .
H25 H -0.0573(15) 0.8952(13) -0.1153(11) 0.025(3) Uiso 1 1 d . . .
H33 H -0.2946(15) 1.1021(12) 0.2259(11) 0.025(3) Uiso 1 1 d . . .
H32 H -0.3339(15) 0.8696(12) 0.2159(11) 0.022(3) Uiso 1 1 d . . .
H34 H -0.0577(14) 1.2295(14) 0.3185(11) 0.024(3) Uiso 1 1 d . . .
H35 H 0.1346(14) 1.1272(12) 0.3909(10) 0.019(3) 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 0.0181 0.0091 '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 0.0492 0.0322 '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
C26 O1 C1 118.56(9) . . ?
C2 O2 C3 114.68(9) . . ?
C4 O3 C5 115.35(10) . . ?
C7 O4 C6 114.06(9) . . ?
C36 O5 C8 117.45(9) . . ?
O1 C1 C2 107.45(9) . . ?
O1 C1 H1A 110.5(8) . . ?
C2 C1 H1A 109.9(7) . . ?
O1 C1 H1B 108.9(7) . . ?
C2 C1 H1B 110.9(7) . . ?
H1A C1 H1B 109.2(10) . . ?
O2 C2 C1 114.67(10) . . ?
O2 C2 H2A 105.5(7) . . ?
C1 C2 H2A 108.6(7) . . ?
O2 C2 H2B 110.7(7) . . ?
C1 C2 H2B 108.6(7) . . ?
H2A C2 H2B 108.6(10) . . ?
O2 C3 C4 109.96(10) . . ?
O2 C3 H3A 108.3(9) . . ?
C4 C3 H3A 110.0(9) . . ?
O2 C3 H3B 110.4(9) . . ?
C4 C3 H3B 108.5(8) . . ?
H3A C3 H3B 109.7(12) . . ?
O3 C4 C3 113.89(12) . . ?
O3 C4 H4A 109.8(8) . . ?
C3 C4 H4A 110.7(8) . . ?
O3 C4 H4B 104.9(8) . . ?
C3 C4 H4B 108.0(9) . . ?
H4A C4 H4B 109.4(12) . . ?
O3 C5 C6 108.60(11) . . ?
O3 C5 H5A 109.7(8) . . ?
C6 C5 H5A 108.9(8) . . ?
O3 C5 H5B 111.1(7) . . ?
C6 C5 H5B 108.8(7) . . ?
H5A C5 H5B 109.7(11) . . ?
O4 C6 C5 109.79(11) . . ?
O4 C6 H6A 110.8(8) . . ?
C5 C6 H6A 109.7(8) . . ?
O4 C6 H6B 109.6(9) . . ?
C5 C6 H6B 109.2(9) . . ?
H6A C6 H6B 107.8(12) . . ?
O4 C7 C8 109.79(9) . . ?
O4 C7 H7A 110.3(7) . . ?
C8 C7 H7A 108.8(7) . . ?
O4 C7 H7B 110.2(8) . . ?
C8 C7 H7B 109.7(8) . . ?
H7A C7 H7B 108.0(10) . . ?
O5 C8 C7 108.38(9) . . ?
O5 C8 H8A 110.1(7) . . ?
C7 C8 H8A 109.8(7) . . ?
O5 C8 H8B 110.0(7) . . ?
C7 C8 H8B 110.3(7) . . ?
H8A C8 H8B 108.3(10) . . ?
C12 C11 C16 119.27(10) . . ?
C12 C11 C21 119.07(10) . . ?
C16 C11 C21 121.65(10) . . ?
C13 C12 C11 120.99(11) . . ?
C13 C12 H12 119.8(7) . . ?
C11 C12 H12 119.2(7) . . ?
C14 C13 C12 120.07(11) . . ?
C14 C13 H13 120.4(7) . . ?
C12 C13 H13 119.5(7) . . ?
C15 C14 C13 119.44(11) . . ?
C15 C14 H14 119.8(7) . . ?
C13 C14 H14 120.8(7) . . ?
C14 C15 C16 121.48(10) . . ?
C14 C15 H15 120.5(7) . . ?
C16 C15 H15 118.0(7) . . ?
C15 C16 C11 118.73(10) . . ?
C15 C16 C31 120.20(10) . . ?
C11 C16 C31 120.99(9) . . ?
C22 C21 C26 118.49(10) . . ?
C22 C21 C11 121.28(10) . . ?
C26 C21 C11 120.23(10) . . ?
C21 C22 C23 120.92(11) . . ?
C21 C22 H22 119.3(7) . . ?
C23 C22 H22 119.7(7) . . ?
C24 C23 C22 119.68(11) . . ?
C24 C23 H23 120.0(7) . . ?
C22 C23 H23 120.3(7) . . ?
C23 C24 C25 120.67(11) . . ?
C23 C24 H24 120.3(8) . . ?
C25 C24 H24 119.0(8) . . ?
C24 C25 C26 119.48(11) . . ?
C24 C25 H25 120.4(8) . . ?
C26 C25 H25 120.2(8) . . ?
O1 C26 C25 124.03(10) . . ?
O1 C26 C21 115.22(10) . . ?
C25 C26 C21 120.75(10) . . ?
C32 C31 C36 117.82(10) . . ?
C32 C31 C16 120.35(10) . . ?
C36 C31 C16 121.81(10) . . ?
C33 C32 C31 121.91(11) . . ?
C33 C32 H32 119.9(7) . . ?
C31 C32 H32 118.1(7) . . ?
C34 C33 C32 119.36(11) . . ?
C34 C33 H33 120.1(7) . . ?
C32 C33 H33 120.5(7) . . ?
C33 C34 C35 120.29(11) . . ?
C33 C34 H34 121.4(7) . . ?
C35 C34 H34 118.3(7) . . ?
C34 C35 C36 120.14(11) . . ?
C34 C35 H35 119.7(7) . . ?
C36 C35 H35 120.1(7) . . ?
O5 C36 C35 123.49(10) . . ?
O5 C36 C31 116.03(10) . . ?
C35 C36 C31 120.47(10) . . ?
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
O1 C26 1.3680(14) . ?
O1 C1 1.4330(14) . ?
O2 C2 1.4194(15) . ?
O2 C3 1.4412(15) . ?
O3 C4 1.4139(17) . ?
O3 C5 1.4249(16) . ?
O4 C7 1.4054(14) . ?
O4 C6 1.4313(15) . ?
O5 C36 1.3669(13) . ?
O5 C8 1.4336(13) . ?
C1 C2 1.5055(17) . ?
C1 H1A 0.989(14) . ?
C1 H1B 0.991(13) . ?
C2 H2A 0.993(14) . ?
C2 H2B 0.989(14) . ?
C3 C4 1.4994(19) . ?
C3 H3A 1.003(16) . ?
C3 H3B 1.023(16) . ?
C4 H4A 1.023(16) . ?
C4 H4B 1.013(16) . ?
C5 C6 1.4974(19) . ?
C5 H5A 1.004(14) . ?
C5 H5B 0.995(13) . ?
C6 H6A 0.994(15) . ?
C6 H6B 1.023(16) . ?
C7 C8 1.4983(16) . ?
C7 H7A 0.993(13) . ?
C7 H7B 0.992(14) . ?
C8 H8A 0.977(13) . ?
C8 H8B 0.991(13) . ?
C11 C12 1.3924(16) . ?
C11 C16 1.4107(15) . ?
C11 C21 1.4947(15) . ?
C12 C13 1.3880(17) . ?
C12 H12 0.969(13) . ?
C13 C14 1.3874(17) . ?
C13 H13 0.974(14) . ?
C14 C15 1.3850(17) . ?
C14 H14 0.983(13) . ?
C15 C16 1.3982(16) . ?
C15 H15 0.962(13) . ?
C16 C31 1.4911(16) . ?
C21 C22 1.3905(16) . ?
C21 C26 1.4049(16) . ?
C22 C23 1.3924(17) . ?
C22 H22 0.969(13) . ?
C23 C24 1.3810(18) . ?
C23 H23 0.990(14) . ?
C24 C25 1.3883(18) . ?
C24 H24 0.983(14) . ?
C25 C26 1.3892(17) . ?
C25 H25 0.960(14) . ?
C31 C32 1.3953(16) . ?
C31 C36 1.4097(16) . ?
C32 C33 1.3888(17) . ?
C32 H32 0.968(13) . ?
C33 C34 1.3839(17) . ?
C33 H33 0.984(13) . ?
C34 C35 1.3915(17) . ?
C34 H34 0.973(14) . ?
C35 C36 1.3914(16) . ?
C35 H35 0.976(13) . ?
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
C26 O1 C1 C2 -172.48(10) . . . . ?
C3 O2 C2 C1 -70.80(13) . . . . ?
O1 C1 C2 O2 77.37(12) . . . . ?
C2 O2 C3 C4 -146.27(11) . . . . ?
C5 O3 C4 C3 -79.62(14) . . . . ?
O2 C3 C4 O3 84.04(14) . . . . ?
C4 O3 C5 C6 143.63(11) . . . . ?
C7 O4 C6 C5 132.41(12) . . . . ?
O3 C5 C6 O4 -71.19(14) . . . . ?
C6 O4 C7 C8 -175.57(11) . . . . ?
C36 O5 C8 C7 170.84(9) . . . . ?
O4 C7 C8 O5 78.80(11) . . . . ?
C16 C11 C12 C13 0.13(16) . . . . ?
C21 C11 C12 C13 178.99(10) . . . . ?
C11 C12 C13 C14 -1.02(17) . . . . ?
C12 C13 C14 C15 0.76(17) . . . . ?
C13 C14 C15 C16 0.37(16) . . . . ?
C14 C15 C16 C11 -1.24(16) . . . . ?
C14 C15 C16 C31 175.73(10) . . . . ?
C12 C11 C16 C15 0.97(15) . . . . ?
C21 C11 C16 C15 -177.85(10) . . . . ?
C12 C11 C16 C31 -175.97(10) . . . . ?
C21 C11 C16 C31 5.21(15) . . . . ?
C12 C11 C21 C22 66.92(14) . . . . ?
C16 C11 C21 C22 -114.26(12) . . . . ?
C12 C11 C21 C26 -112.22(12) . . . . ?
C16 C11 C21 C26 66.61(14) . . . . ?
C26 C21 C22 C23 -1.61(16) . . . . ?
C11 C21 C22 C23 179.24(10) . . . . ?
C21 C22 C23 C24 0.83(18) . . . . ?
C22 C23 C24 C25 0.42(18) . . . . ?
C23 C24 C25 C26 -0.83(18) . . . . ?
C1 O1 C26 C25 -21.66(16) . . . . ?
C1 O1 C26 C21 159.24(10) . . . . ?
C24 C25 C26 O1 -179.04(10) . . . . ?
C24 C25 C26 C21 0.01(17) . . . . ?
C22 C21 C26 O1 -179.68(9) . . . . ?
C11 C21 C26 O1 -0.52(15) . . . . ?
C22 C21 C26 C25 1.19(16) . . . . ?
C11 C21 C26 C25 -179.65(10) . . . . ?
C15 C16 C31 C32 -125.14(11) . . . . ?
C11 C16 C31 C32 51.77(14) . . . . ?
C15 C16 C31 C36 53.47(14) . . . . ?
C11 C16 C31 C36 -129.62(11) . . . . ?
C36 C31 C32 C33 0.52(16) . . . . ?
C16 C31 C32 C33 179.18(10) . . . . ?
C31 C32 C33 C34 -1.17(16) . . . . ?
C32 C33 C34 C35 0.63(16) . . . . ?
C33 C34 C35 C36 0.54(16) . . . . ?
C8 O5 C36 C35 8.78(15) . . . . ?
C8 O5 C36 C31 -171.88(9) . . . . ?
C34 C35 C36 O5 178.12(10) . . . . ?
C34 C35 C36 C31 -1.20(16) . . . . ?
C32 C31 C36 O5 -178.69(9) . . . . ?
C16 C31 C36 O5 2.66(14) . . . . ?
C32 C31 C36 C35 0.67(15) . . . . ?
C16 C31 C36 C35 -177.97(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653147
