#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:05:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180286 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/00/7150043.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_7150043
loop_
_publ_author_name
'Jacobs, Ayesha'
'Nassimbeni, Luigi R.'
'Su, Hong'
'Taljaard, Benjamin'
_publ_section_title
;
 Xanthenol clathrates: structure, thermal stability, guest exchange and
 kinetics of desolvation.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1319
_journal_page_last               1322
_journal_paper_doi               10.1039/b416331a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C20 H16 O3.C4 H5'
_chemical_formula_sum            'C24 H21 O3'
_chemical_formula_weight         357.41
_chemical_name_common
'9-(4-methoxyphenyl)-9H-xanthen-9-ol m-xylene clathrate'
_chemical_name_systematic
;
9-(4-methoxyphenyl)-9H-xanthen-9-ol m-xylene clathrate
;
_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                95.6200(10)
_cell_angle_beta                 94.8400(10)
_cell_angle_gamma                109.6600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.49020(10)
_cell_length_b                   9.19230(10)
_cell_length_c                   12.9946(2)
_cell_measurement_reflns_used    'All data'
_cell_measurement_temperature    283
_cell_volume                     942.97(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      283
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1° φ scans and ω 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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0252
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7718
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9719
_exptl_crystal_colour            cuboid
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1415P)²+0.3756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                3208
_reflns_number_total             4106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416331a.txt
_cod_data_source_block           c:\opix\myexam~1\a1mxyrt\a1mxyrt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150043
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 -0.27697(18) 0.21665(17) 0.46846(11) 0.0424(4) Uani 1 1 d D . .
C1 C -0.2188(2) 0.3744(2) 0.32842(15) 0.0380(5) Uani 1 1 d . . .
O2 O 0.07889(19) 0.51333(17) 0.38479(13) 0.0495(4) Uani 1 1 d . . .
C2 C -0.3703(3) 0.3846(3) 0.28441(18) 0.0466(5) Uani 1 1 d . . .
H2 H -0.4694 0.2945 0.2738 0.056 Uiso 1 1 calc R . .
O3 O -0.6376(3) -0.3130(2) 0.09874(16) 0.0785(7) Uani 1 1 d . . .
C3 C -0.3785(3) 0.5230(3) 0.2561(2) 0.0565(6) Uani 1 1 d . . .
H3 H -0.4829 0.5279 0.2272 0.068 Uiso 1 1 calc R . .
C4 C -0.2338(3) 0.6551(3) 0.2699(2) 0.0581(6) Uani 1 1 d . . .
H4 H -0.2394 0.7503 0.2503 0.070 Uiso 1 1 calc R . .
C5 C -0.0833(3) 0.6485(3) 0.3118(2) 0.0547(6) Uani 1 1 d . . .
H5 H 0.0161 0.7383 0.3207 0.066 Uiso 1 1 calc R . .
C6 C -0.0775(3) 0.5081(2) 0.34122(16) 0.0418(5) Uani 1 1 d . . .
C7 C -0.0309(2) 0.2322(2) 0.38359(15) 0.0380(5) Uani 1 1 d . . .
C8 C 0.0093(3) 0.0990(3) 0.39421(19) 0.0482(5) Uani 1 1 d . . .
H8 H -0.0783 0.0000 0.3834 0.058 Uiso 1 1 calc R . .
C9 C 0.1744(3) 0.1076(3) 0.4202(2) 0.0549(6) Uani 1 1 d . . .
H9 H 0.1989 0.0154 0.4277 0.066 Uiso 1 1 calc R . .
C10 C 0.3034(3) 0.2509(3) 0.4352(2) 0.0538(6) Uani 1 1 d . . .
H10 H 0.4162 0.2574 0.4545 0.065 Uiso 1 1 calc R . .
C11 C 0.2684(3) 0.3844(3) 0.42223(19) 0.0500(5) Uani 1 1 d . . .
H11 H 0.3568 0.4827 0.4310 0.060 Uiso 1 1 calc R . .
C12 C 0.1025(3) 0.3735(2) 0.39622(16) 0.0397(5) Uani 1 1 d . . .
C13 C -0.2126(2) 0.2261(2) 0.36851(15) 0.0364(4) Uani 1 1 d . . .
C14 C -0.3264(2) 0.0806(2) 0.29690(15) 0.0385(5) Uani 1 1 d . . .
C15 C -0.4607(3) -0.0313(3) 0.32980(18) 0.0456(5) Uani 1 1 d . . .
H15 H -0.4836 -0.0189 0.3998 0.055 Uiso 1 1 calc R . .
C16 C -0.5620(3) -0.1610(3) 0.2616(2) 0.0543(6) Uani 1 1 d . . .
H16 H -0.6533 -0.2371 0.2853 0.065 Uiso 1 1 calc R . .
C17 C -0.5311(3) -0.1800(3) 0.15973(19) 0.0530(6) Uani 1 1 d . . .
C18 C -0.3978(4) -0.0701(3) 0.12556(18) 0.0561(6) Uani 1 1 d . . .
H18 H -0.3758 -0.0825 0.0554 0.067 Uiso 1 1 calc R . .
C19 C -0.2964(3) 0.0584(3) 0.19440(17) 0.0492(5) Uani 1 1 d . . .
H19 H -0.2039 0.1333 0.1708 0.059 Uiso 1 1 calc R . .
C20 C -0.6102(7) -0.3367(5) -0.0066(3) 0.1067(14) Uani 1 1 d . . .
H20A H -0.4964 -0.3398 -0.0094 0.160 Uiso 1 1 calc R . .
H20B H -0.6221 -0.2511 -0.0422 0.160 Uiso 1 1 calc R . .
H20C H -0.6932 -0.4357 -0.0410 0.160 Uiso 1 1 calc R . .
C1G C 0.1220(13) -0.0188(12) 0.1196(8) 0.113(3) Uiso 0.50 1 d P . .
C2G C 0.0341(10) -0.1047(9) 0.0340(6) 0.152(2) Uiso 1 1 d . . .
C3G C -0.0748(14) -0.0665(14) -0.0478(9) 0.116(3) Uiso 0.50 1 d P . .
C4G C -0.1559(13) -0.1525(12) -0.1257(9) 0.208(3) Uiso 1 1 d . . .
C5G C -0.0491(11) -0.1629(10) -0.0396(7) 0.0883(19) Uiso 0.50 1 d P . .
C6G C -0.084(3) -0.332(3) -0.074(2) 0.270(11) Uiso 0.50 1 d P . .
H1 H -0.210(4) 0.301(2) 0.5223(19) 0.083(10) Uiso 1 1 d 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'
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
C13 O1 H1 113.9(19) . . ?
C6 C1 C2 117.22(19) . . ?
C6 C1 C13 121.26(17) . . ?
C2 C1 C13 121.34(18) . . ?
C6 O2 C12 118.16(16) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C17 O3 C20 117.6(3) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O2 C6 C1 122.71(18) . . ?
O2 C6 C5 115.13(19) . . ?
C1 C6 C5 122.2(2) . . ?
C12 C7 C8 116.99(18) . . ?
C12 C7 C13 121.09(17) . . ?
C8 C7 C13 121.71(18) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
O2 C12 C11 115.37(18) . . ?
O2 C12 C7 122.33(17) . . ?
C11 C12 C7 122.30(19) . . ?
O1 C13 C7 108.61(15) . . ?
O1 C13 C1 108.86(15) . . ?
C7 C13 C1 109.39(16) . . ?
O1 C13 C14 106.11(15) . . ?
C7 C13 C14 112.00(15) . . ?
C1 C13 C14 111.73(16) . . ?
C19 C14 C15 118.1(2) . . ?
C19 C14 C13 119.27(19) . . ?
C15 C14 C13 122.65(18) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O3 C17 C16 115.9(2) . . ?
O3 C17 C18 124.3(2) . . ?
C16 C17 C18 119.8(2) . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2G C1G C3G 66.5(7) . 2 ?
C2G C1G C4G 116.3(9) . 2 ?
C3G C1G C4G 49.7(6) 2 2 ?
C5G C2G C1G 171.0(10) . . ?
C5G C2G C3G 112.4(9) . 2 ?
C1G C2G C3G 59.4(7) . 2 ?
C5G C2G C3G 41.7(6) . . ?
C1G C2G C3G 129.4(9) . . ?
C3G C2G C3G 71.8(8) 2 . ?
C5G C3G C4G 78.6(11) . . ?
C5G C3G C1G 144.6(12) . 2 ?
C4G C3G C1G 69.5(8) . 2 ?
C5G C3G C2G 153.5(12) . 2 ?
C4G C3G C2G 123.6(11) . 2 ?
C1G C3G C2G 54.0(6) 2 2 ?
C5G C3G C2G 47.9(7) . . ?
C4G C3G C2G 126.5(12) . . ?
C1G C3G C2G 158.4(10) 2 . ?
C2G C3G C2G 108.2(8) 2 . ?
C5G C3G C3G 100.7(12) . 2 ?
C4G C3G C3G 168.2(13) . 2 ?
C1G C3G C3G 107.3(11) 2 2 ?
C2G C3G C3G 54.4(7) 2 2 ?
C2G C3G C3G 53.8(6) . 2 ?
C3G C4G C5G 43.7(6) . . ?
C3G C4G C1G 60.7(8) . 2 ?
C5G C4G C1G 103.1(8) . 2 ?
C3G C5G C2G 90.4(10) . . ?
C3G C5G C4G 57.7(8) . . ?
C2G C5G C4G 148.1(10) . . ?
C3G C5G C6G 149.3(15) . . ?
C2G C5G C6G 120.0(13) . . ?
C4G C5G C6G 91.9(12) . . ?
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 C13 1.450(2) . ?
O1 H1 0.969(8) . ?
C1 C6 1.383(3) . ?
C1 C2 1.399(3) . ?
C1 C13 1.521(3) . ?
O2 C6 1.382(3) . ?
O2 C12 1.386(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
O3 C17 1.373(3) . ?
O3 C20 1.416(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.393(3) . ?
C7 C13 1.520(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.524(3) . ?
C14 C19 1.386(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1G C2G 1.308(11) . ?
C1G C3G 1.391(14) 2 ?
C1G C4G 1.495(13) 2 ?
C2G C5G 1.109(9) . ?
C2G C3G 1.482(12) 2 ?
C2G C3G 1.495(13) . ?
C3G C5G 0.995(11) . ?
C3G C4G 1.218(12) . ?
C3G C1G 1.391(14) 2 ?
C3G C2G 1.482(12) 2 ?
C3G C3G 1.74(2) 2 ?
C4G C5G 1.411(13) . ?
C4G C1G 1.495(13) 2 ?
C5G C6G 1.49(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 O2 0.969(8) 1.927(8) 2.889(2) 172(3) 2_566
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 -0.7(3) . . . . ?
C13 C1 C2 C3 174.5(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C12 O2 C6 C1 13.5(3) . . . . ?
C12 O2 C6 C5 -167.09(19) . . . . ?
C2 C1 C6 O2 179.27(19) . . . . ?
C13 C1 C6 O2 4.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C13 C1 C6 C5 -175.3(2) . . . . ?
C4 C5 C6 O2 -178.6(2) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C13 C7 C8 C9 -172.3(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C6 O2 C12 C11 168.70(19) . . . . ?
C6 O2 C12 C7 -12.0(3) . . . . ?
C10 C11 C12 O2 179.9(2) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C8 C7 C12 O2 178.24(19) . . . . ?
C13 C7 C12 O2 -7.0(3) . . . . ?
C8 C7 C12 C11 -2.5(3) . . . . ?
C13 C7 C12 C11 172.27(19) . . . . ?
C12 C7 C13 O1 -96.8(2) . . . . ?
C8 C7 C13 O1 77.6(2) . . . . ?
C12 C7 C13 C1 21.9(3) . . . . ?
C8 C7 C13 C1 -163.67(19) . . . . ?
C12 C7 C13 C14 146.30(19) . . . . ?
C8 C7 C13 C14 -39.2(3) . . . . ?
C6 C1 C13 O1 98.1(2) . . . . ?
C2 C1 C13 O1 -76.9(2) . . . . ?
C6 C1 C13 C7 -20.5(3) . . . . ?
C2 C1 C13 C7 164.52(18) . . . . ?
C6 C1 C13 C14 -145.07(19) . . . . ?
C2 C1 C13 C14 39.9(2) . . . . ?
O1 C13 C14 C19 179.22(17) . . . . ?
C7 C13 C14 C19 -62.4(2) . . . . ?
C1 C13 C14 C19 60.7(2) . . . . ?
O1 C13 C14 C15 -0.4(2) . . . . ?
C7 C13 C14 C15 118.0(2) . . . . ?
C1 C13 C14 C15 -118.9(2) . . . . ?
C19 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 C15 C16 179.31(19) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C20 O3 C17 C16 179.8(3) . . . . ?
C20 O3 C17 C18 -1.3(4) . . . . ?
C15 C16 C17 O3 179.4(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
O3 C17 C18 C19 -178.8(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
C13 C14 C19 C18 -178.8(2) . . . . ?
C3G C1G C2G C5G -27(6) 2 . . . ?
C4G C1G C2G C5G -27(7) 2 . . . ?
C4G C1G C2G C3G 0.1(8) 2 . . 2 ?
C3G C1G C2G C3G -17.3(13) 2 . . . ?
C4G C1G C2G C3G -17.3(15) 2 . . . ?
C1G C2G C3G C5G -177.7(13) . . . . ?
C3G C2G C3G C5G 166.6(13) 2 . . . ?
C5G C2G C3G C4G -1.2(11) . . . . ?
C1G C2G C3G C4G -179.0(11) . . . . ?
C3G C2G C3G C4G 165.4(16) 2 . . . ?
C5G C2G C3G C1G -134(3) . . . 2 ?
C1G C2G C3G C1G 48(3) . . . 2 ?
C3G C2G C3G C1G 32(2) 2 . . 2 ?
C5G C2G C3G C2G -166.6(13) . . . 2 ?
C1G C2G C3G C2G 15.7(12) . . . 2 ?
C3G C2G C3G C2G 0.0 2 . . 2 ?
C5G C2G C3G C3G -166.6(13) . . . 2 ?
C1G C2G C3G C3G 15.7(12) . . . 2 ?
C1G C3G C4G C5G 164.3(11) 2 . . . ?
C2G C3G C4G C5G 164.2(15) 2 . . . ?
C2G C3G C4G C5G 0.9(8) . . . . ?
C3G C3G C4G C5G 88(7) 2 . . . ?
C5G C3G C4G C1G -164.3(11) . . . 2 ?
C2G C3G C4G C1G -0.1(9) 2 . . 2 ?
C2G C3G C4G C1G -163.3(13) . . . 2 ?
C3G C3G C4G C1G -76(7) 2 . . 2 ?
C4G C3G C5G C2G 179.0(9) . . . . ?
C1G C3G C5G C2G 153.0(19) 2 . . . ?
C2G C3G C5G C2G 30(3) 2 . . . ?
C3G C3G C5G C2G 11.0(11) 2 . . . ?
C1G C3G C5G C4G -26.0(18) 2 . . . ?
C2G C3G C5G C4G -149(3) 2 . . . ?
C2G C3G C5G C4G -179.0(9) . . . . ?
C3G C3G C5G C4G -168.0(13) 2 . . . ?
C4G C3G C5G C6G -10(3) . . . . ?
C1G C3G C5G C6G -36(4) 2 . . . ?
C2G C3G C5G C6G -159(3) 2 . . . ?
C2G C3G C5G C6G 171(3) . . . . ?
C3G C3G C5G C6G -178(2) 2 . . . ?
C1G C2G C5G C3G 11(6) . . . . ?
C3G C2G C5G C3G -13.8(14) 2 . . . ?
C1G C2G C5G C4G 13(7) . . . . ?
C3G C2G C5G C4G -12(2) 2 . . . ?
C3G C2G C5G C4G 1.6(15) . . . . ?
C1G C2G C5G C6G -164(6) . . . . ?
C3G C2G C5G C6G 171.3(14) 2 . . . ?
C3G C2G C5G C6G -175.0(18) . . . . ?
C1G C4G C5G C3G 14.0(10) 2 . . . ?
C3G C4G C5G C2G -1.9(17) . . . . ?
C1G C4G C5G C2G 12(2) 2 . . . ?
C3G C4G C5G C6G 175.1(15) . . . . ?
C1G C4G C5G C6G -170.8(12) 2 . . . ?
