#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/00/7150044.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_7150044
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            'C48 H42 O6'
_chemical_formula_weight         714.82
_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                95.6370(10)
_cell_angle_beta                 94.9190(10)
_cell_angle_gamma                109.7170(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4150(2)
_cell_length_b                   18.2852(3)
_cell_length_c                   12.7741(4)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    113(2)
_cell_volume                     1826.48(8)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14802
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9718
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+0.0460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                4988
_reflns_number_total             7957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416331a.txt
_cod_data_source_block           c:\xprep\a1mxynew
_cod_original_cell_volume        1826.47(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150044
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 1.22353(12) 0.35759(6) 0.46397(8) 0.0175(2) Uani 1 1 d D . .
O1B O 0.78228(12) 0.14259(6) 0.52421(8) 0.0182(2) Uani 1 1 d D . .
O2A O 1.58224(12) 0.50944(6) 0.38585(8) 0.0193(3) Uani 1 1 d . . .
O2B O 0.42677(12) -0.00426(6) 0.61688(8) 0.0213(3) Uani 1 1 d . . .
O3A O 0.87395(14) 0.09327(6) 0.08185(9) 0.0293(3) Uani 1 1 d . . .
O3B O 1.17092(13) 0.41509(6) 0.88932(8) 0.0258(3) Uani 1 1 d . . .
C1A C 1.47422(18) 0.36747(9) 0.37863(11) 0.0156(3) Uani 1 1 d . . .
H1A H 1.291(2) 0.4030(7) 0.5126(11) 0.037(5) Uiso 1 1 d D . .
H1B H 0.712(2) 0.0953(7) 0.4787(13) 0.054(6) Uiso 1 1 d D . .
C1B C 0.53847(18) 0.13709(9) 0.61352(11) 0.0168(3) Uani 1 1 d . . .
C2A C 1.51595(19) 0.30056(9) 0.38639(12) 0.0198(4) Uani 1 1 d . . .
C2B C 0.49819(19) 0.20382(9) 0.60038(12) 0.0201(4) Uani 1 1 d . . .
H2A H 1.4280 0.2506 0.3738 0.024 Uiso 1 1 calc R . .
H2B H 0.5869 0.2535 0.6098 0.024 Uiso 1 1 calc R . .
C3A C 1.68269(19) 0.30504(9) 0.41208(12) 0.0224(4) Uani 1 1 d . . .
C3B C 0.33195(19) 0.19946(9) 0.57385(12) 0.0221(4) Uani 1 1 d . . .
H3A H 1.7082 0.2586 0.4172 0.027 Uiso 1 1 calc R . .
H3B H 0.3076 0.2458 0.5652 0.027 Uiso 1 1 calc R . .
C4A C 1.81227(19) 0.37772(9) 0.43034(12) 0.0215(4) Uani 1 1 d . . .
C4B C 0.20069(19) 0.12721(9) 0.55983(12) 0.0221(4) Uani 1 1 d . . .
H4A H 1.9263 0.3811 0.4498 0.026 Uiso 1 1 calc R . .
H4B H 0.0869 0.1238 0.5393 0.027 Uiso 1 1 calc R . .
C5A C 1.77601(19) 0.44481(9) 0.42038(12) 0.0200(4) Uani 1 1 d . . .
C5B C 0.23611(19) 0.06045(9) 0.57587(12) 0.0208(4) Uani 1 1 d . . .
H5A H 1.8647 0.4945 0.4309 0.024 Uiso 1 1 calc R . .
H5B H 0.1467 0.0111 0.5686 0.025 Uiso 1 1 calc R . .
C6A C 1.60808(18) 0.43899(9) 0.39469(11) 0.0163(3) Uani 1 1 d . . .
C6B C 0.40291(19) 0.06600(9) 0.60263(12) 0.0178(3) Uani 1 1 d . . .
C7A C 1.28262(18) 0.43842(8) 0.32317(11) 0.0162(3) Uani 1 1 d . . .
C7B C 0.72990(18) 0.06582(9) 0.66921(11) 0.0167(3) Uani 1 1 d . . .
C8A C 1.13098(19) 0.44314(9) 0.27586(12) 0.0199(3) Uani 1 1 d . . .
C8B C 0.88359(19) 0.06011(9) 0.71089(12) 0.0201(4) Uani 1 1 d . . .
H8A H 1.0320 0.3973 0.2624 0.024 Uiso 1 1 calc R . .
H8B H 0.9839 0.1053 0.7202 0.024 Uiso 1 1 calc R . .
C9A C 1.1216(2) 0.51281(9) 0.24822(12) 0.0226(4) Uani 1 1 d . . .
C9B C 0.8938(2) -0.00964(9) 0.73903(12) 0.0234(4) Uani 1 1 d . . .
H9A H 1.0165 0.5148 0.2176 0.027 Uiso 1 1 calc R . .
H9B H 1.0002 -0.0122 0.7661 0.028 Uiso 1 1 calc R . .
C10A C 1.2663(2) 0.58005(9) 0.26527(12) 0.0229(4) Uani 1 1 d . . .
C10B C 0.7472(2) -0.07579(9) 0.72739(12) 0.0233(4) Uani 1 1 d . . .
H10A H 1.2603 0.6279 0.2457 0.027 Uiso 1 1 calc R . .
H10B H 0.7533 -0.1238 0.7464 0.028 Uiso 1 1 calc R . .
C11A C 1.41856(19) 0.57720(9) 0.31055(12) 0.0212(4) Uani 1 1 d . . .
C11B C 0.5932(2) -0.07178(9) 0.68829(12) 0.0230(4) Uani 1 1 d . . .
H11A H 1.5180 0.6229 0.3219 0.025 Uiso 1 1 calc R . .
H11B H 0.4925 -0.1166 0.6816 0.028 Uiso 1 1 calc R . .
C12A C 1.42477(18) 0.50675(9) 0.33934(11) 0.0170(3) Uani 1 1 d . . .
C12B C 0.58604(18) -0.00171(9) 0.65867(12) 0.0184(3) Uani 1 1 d . . .
C13A C 1.29033(18) 0.36371(8) 0.36308(11) 0.0154(3) Uani 1 1 d . . .
C13B C 0.72208(18) 0.14005(9) 0.62725(11) 0.0163(3) Uani 1 1 d . . .
C14A C 1.17788(18) 0.29110(8) 0.28805(11) 0.0156(3) Uani 1 1 d . . .
C14B C 0.84062(18) 0.21419(9) 0.69771(12) 0.0167(3) Uani 1 1 d . . .
C15A C 1.03690(18) 0.23527(9) 0.31827(12) 0.0186(3) Uani 1 1 d . . .
C15B C 0.96986(18) 0.27058(9) 0.65862(12) 0.0186(3) Uani 1 1 d . . .
H15A H 1.0089 0.2417 0.3882 0.022 Uiso 1 1 calc R . .
H15B H 0.9853 0.2635 0.5860 0.022 Uiso 1 1 calc R . .
C16A C 0.93715(19) 0.17049(9) 0.24736(12) 0.0218(4) Uani 1 1 d . . .
C16B C 1.07648(19) 0.33707(9) 0.72459(12) 0.0204(4) Uani 1 1 d . . .
H16A H 0.8410 0.1329 0.2688 0.026 Uiso 1 1 calc R . .
H16B H 1.1635 0.3754 0.6966 0.024 Uiso 1 1 calc R . .
C17A C 0.97726(19) 0.16033(9) 0.14508(12) 0.0202(4) Uani 1 1 d . . .
C17B C 1.05685(19) 0.34792(9) 0.83107(12) 0.0190(4) Uani 1 1 d . . .
C18A C 1.11760(19) 0.21551(9) 0.11331(12) 0.0208(4) Uani 1 1 d . . .
C18B C 0.92674(19) 0.29270(9) 0.87098(12) 0.0209(4) Uani 1 1 d . . .
H18A H 1.1458 0.2090 0.0434 0.025 Uiso 1 1 calc R . .
H18B H 0.9108 0.2999 0.9435 0.025 Uiso 1 1 calc R . .
C19A C 1.21558(19) 0.28014(9) 0.18545(12) 0.0190(3) Uani 1 1 d . . .
C19B C 0.82000(19) 0.22675(9) 0.80348(12) 0.0206(4) Uani 1 1 d . . .
H19A H 1.3113 0.3180 0.1639 0.023 Uiso 1 1 calc R . .
H19B H 0.7305 0.1893 0.8308 0.025 Uiso 1 1 calc R . .
C20A C 0.9137(2) 0.08069(10) -0.02298(13) 0.0333(4) Uani 1 1 d . . .
C20B C 1.1534(2) 0.42886(10) 0.99893(13) 0.0338(4) Uani 1 1 d . . .
H20A H 0.9101 0.1243 -0.0608 0.050 Uiso 1 1 calc R . .
H20E H 1.2438 0.4773 1.0322 0.051 Uiso 1 1 calc R . .
H21A H 0.8305 0.0315 -0.0605 0.050 Uiso 1 1 calc R . .
H21B H 1.1620 0.3848 1.0341 0.051 Uiso 1 1 calc R . .
H22A H 1.0280 0.0775 -0.0198 0.050 Uiso 1 1 calc R . .
H22B H 1.0423 0.4339 1.0058 0.051 Uiso 1 1 calc R . .
C1G C 0.4629(2) 0.16446(11) -0.04523(16) 0.0381(5) Uani 1 1 d . . .
H2G H 0.6252 0.2148 0.0901 0.047 Uiso 1 1 calc R . .
C2G C 0.5603(2) 0.22574(12) 0.03316(15) 0.0390(5) Uani 1 1 d . . .
C3G C 0.5653(2) 0.30204(12) 0.03059(15) 0.0388(5) Uani 1 1 d . . .
C4G C 0.4701(3) 0.31682(12) -0.05206(15) 0.0411(5) Uani 1 1 d . . .
H4G H 0.4711 0.3686 -0.0553 0.049 Uiso 1 1 calc R . .
C5G C 0.3730(2) 0.25696(12) -0.13058(15) 0.0401(5) Uani 1 1 d . . .
H5G H 0.3081 0.2680 -0.1875 0.048 Uiso 1 1 calc R . .
C6G C 0.3696(2) 0.18175(12) -0.12675(15) 0.0367(5) Uani 1 1 d . . .
H6G H 0.3020 0.1411 -0.1810 0.044 Uiso 1 1 calc R . .
C7G C 0.4641(3) 0.08278(13) -0.0426(2) 0.0739(8) Uani 1 1 d . . .
H7G1 H 0.3568 0.0450 -0.0798 0.111 Uiso 1 1 calc R . .
H7G2 H 0.4772 0.0731 0.0312 0.111 Uiso 1 1 calc R . .
H7G3 H 0.5593 0.0769 -0.0775 0.111 Uiso 1 1 calc R . .
C8G C 0.6740(3) 0.36733(15) 0.11583(18) 0.0709(8) Uani 1 1 d . . .
H8G1 H 0.7906 0.3873 0.0981 0.106 Uiso 1 1 calc R . .
H8G2 H 0.6744 0.3472 0.1841 0.106 Uiso 1 1 calc R . .
H8G3 H 0.6274 0.4098 0.1205 0.106 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
O1A C13A C14A 106.48(11) . . ?
O1A C13A C1A 109.02(11) . . ?
O1A C13A C7A 108.84(12) . . ?
O1B C13B C14B 106.22(11) . . ?
O1B C13B C1B 108.33(11) . . ?
O1B C13B C7B 108.39(12) . . ?
O2A C12A C11A 115.42(12) . . ?
O2A C12A C7A 122.35(13) . . ?
O2A C6A C1A 122.05(13) . . ?
O2B C12B C11B 115.27(13) . . ?
O2B C12B C7B 122.61(13) . . ?
O2B C6B C1B 122.20(13) . . ?
O3A C17A C16A 115.83(14) . . ?
O3A C17A C18A 124.10(14) . . ?
O3A C20A H20A 109.5 . . ?
O3A C20A H21A 109.5 . . ?
O3A C20A H22A 109.5 . . ?
O3B C17B C16B 115.55(13) . . ?
O3B C17B C18B 124.88(14) . . ?
O3B C20B H20E 109.5 . . ?
O3B C20B H21B 109.5 . . ?
O3B C20B H22B 109.5 . . ?
C1A C13A C14A 111.65(12) . . ?
C1A C13A C7A 109.52(11) . . ?
C1A C2A H2A 119.2 . . ?
C1B C13B C14B 112.36(13) . . ?
C1B C13B C7B 109.54(12) . . ?
C1B C2B H2B 119.2 . . ?
C2A C1A C13A 121.75(13) . . ?
C2A C3A C4A 119.68(15) . . ?
C2A C3A H3A 120.2 . . ?
C2B C1B C13B 121.56(13) . . ?
C2B C1B C6B 116.92(13) . . ?
C2B C3B C4B 119.89(15) . . ?
C2B C3B H3B 120.1 . . ?
C3A C2A C1A 121.61(14) . . ?
C3A C2A H2A 119.2 . . ?
C3A C4A H4A 119.9 . . ?
C3B C2B C1B 121.57(14) . . ?
C3B C2B H2B 119.2 . . ?
C3B C4B H4B 120.1 . . ?
C4A C3A H3A 120.2 . . ?
C4A C5A C6A 119.16(14) . . ?
C4A C5A H5A 120.4 . . ?
C4B C3B H3B 120.1 . . ?
C4B C5B C6B 119.44(14) . . ?
C4B C5B H5B 120.3 . . ?
C5A C4A C3A 120.19(14) . . ?
C5A C4A H4A 119.9 . . ?
C5A C6A C1A 122.35(14) . . ?
C5A C6A O2A 115.60(12) . . ?
C5B C4B C3B 119.81(14) . . ?
C5B C4B H4B 120.1 . . ?
C5B C6B C1B 122.29(14) . . ?
C5B C6B O2B 115.50(13) . . ?
C6A C1A C13A 121.07(13) . . ?
C6A C1A C2A 116.96(13) . . ?
C6A C5A H5A 120.4 . . ?
C6B C1B C13B 121.20(13) . . ?
C6B C5B H5B 120.3 . . ?
C7A C13A C14A 111.23(11) . . ?
C7A C8A H8A 119.2 . . ?
C7B C13B C14B 111.82(11) . . ?
C7B C8B H8B 119.1 . . ?
C8A C7A C13A 121.90(13) . . ?
C8A C9A C10A 119.89(14) . . ?
C8A C9A H9A 120.1 . . ?
C8B C7B C13B 121.71(13) . . ?
C8B C9B C10B 119.56(15) . . ?
C8B C9B H9B 120.2 . . ?
C9A C10A H10A 120.0 . . ?
C9A C8A C7A 121.60(14) . . ?
C9A C8A H8A 119.2 . . ?
C9B C10B H10B 120.0 . . ?
C9B C8B C7B 121.85(14) . . ?
C9B C8B H8B 119.1 . . ?
C10A C11A C12A 119.24(14) . . ?
C10A C11A H11A 120.4 . . ?
C10A C9A H9A 120.1 . . ?
C10B C11B C12B 119.56(14) . . ?
C10B C11B H11B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C11A C10A C9A 119.99(15) . . ?
C11A C10A H10A 120.0 . . ?
C11A C12A C7A 122.23(14) . . ?
C11B C10B C9B 120.04(15) . . ?
C11B C10B H10B 120.0 . . ?
C11B C12B C7B 122.12(14) . . ?
C12A C11A H11A 120.4 . . ?
C12A C7A C13A 120.91(13) . . ?
C12A C7A C8A 117.04(14) . . ?
C12A O2A C6A 118.29(11) . . ?
C12B C11B H11B 120.2 . . ?
C12B C7B C13B 121.18(13) . . ?
C12B C7B C8B 116.85(14) . . ?
C12B O2B C6B 118.56(11) . . ?
C13A O1A H1A 108.3(11) . . ?
C13B O1B H1B 108.0(12) . . ?
C14A C15A H15A 119.7 . . ?
C14A C19A C18A 121.90(14) . . ?
C14A C19A H19A 119.1 . . ?
C14B C15B H15B 119.7 . . ?
C14B C19B C18B 121.86(14) . . ?
C14B C19B H19B 119.1 . . ?
C15A C14A C13A 122.46(13) . . ?
C15A C16A C17A 120.19(14) . . ?
C15A C16A H16A 119.9 . . ?
C15B C14B C13B 121.90(13) . . ?
C15B C16B H16B 119.8 . . ?
C16A C15A C14A 120.64(14) . . ?
C16A C15A H15A 119.7 . . ?
C16A C17A C18A 120.05(14) . . ?
C16B C15B C14B 120.68(14) . . ?
C16B C15B H15B 119.7 . . ?
C16B C17B C18B 119.57(14) . . ?
C17A C16A H16A 119.9 . . ?
C17A C18A H18A 120.6 . . ?
C17A O3A C20A 117.06(12) . . ?
C17B C16B C15B 120.44(14) . . ?
C17B C16B H16B 119.8 . . ?
C17B C18B C19B 119.21(14) . . ?
C17B C18B H18B 120.4 . . ?
C17B O3B C20B 117.20(12) . . ?
C18A C19A H19A 119.1 . . ?
C18B C19B H19B 119.1 . . ?
C19A C14A C13A 119.18(13) . . ?
C19A C14A C15A 118.35(14) . . ?
C19A C18A C17A 118.86(14) . . ?
C19A C18A H18A 120.6 . . ?
C19B C14B C13B 119.89(13) . . ?
C19B C14B C15B 118.21(14) . . ?
C19B C18B H18B 120.4 . . ?
H20A C20A H21A 109.5 . . ?
H20A C20A H22A 109.5 . . ?
H20E C20B H21B 109.5 . . ?
H21A C20A H22A 109.5 . . ?
H22B C20B H20E 109.5 . . ?
H22B C20B H21B 109.5 . . ?
C1G C2G H2G 118.9 . . ?
C1G C6G H6G 119.6 . . ?
C1G C7G H7G1 109.5 . . ?
C1G C7G H7G2 109.5 . . ?
C1G C7G H7G3 109.5 . . ?
C2G C1G C7G 121.12(19) . . ?
C2G C3G C8G 120.86(19) . . ?
C3G C2G C1G 122.13(16) . . ?
C3G C2G H2G 118.9 . . ?
C3G C4G C5G 120.61(19) . . ?
C3G C4G H4G 119.7 . . ?
C3G C8G H8G1 109.5 . . ?
C3G C8G H8G2 109.5 . . ?
C3G C8G H8G3 109.5 . . ?
C4G C3G C2G 118.17(17) . . ?
C4G C3G C8G 121.0(2) . . ?
C4G C5G H5G 119.8 . . ?
C5G C4G H4G 119.7 . . ?
C5G C6G C1G 120.79(18) . . ?
C5G C6G H6G 119.6 . . ?
C6G C1G C2G 117.88(18) . . ?
C6G C1G C7G 121.0(2) . . ?
C6G C5G C4G 120.42(18) . . ?
C6G C5G H5G 119.8 . . ?
H7G1 C7G H7G2 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 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
O1A C13A 1.4489(17) . ?
O1A H1A 0.958(7) . ?
O1B C13B 1.4497(17) . ?
O1B H1B 0.965(7) . ?
O2A C12A 1.3880(17) . ?
O2A C6A 1.3904(17) . ?
O2B C12B 1.3834(17) . ?
O2B C6B 1.3919(17) . ?
O3A C17A 1.3702(18) . ?
O3A C20A 1.424(2) . ?
O3B C17B 1.3732(17) . ?
O3B C20B 1.4273(19) . ?
C1A C2A 1.392(2) . ?
C1A C6A 1.391(2) . ?
C2A C3A 1.386(2) . ?
C2A H2A 0.9500 . ?
C2B C1B 1.393(2) . ?
C2B H2B 0.9500 . ?
C3A H3A 0.9500 . ?
C3B C2B 1.384(2) . ?
C3B C4B 1.390(2) . ?
C3B H3B 0.9500 . ?
C4A C3A 1.388(2) . ?
C4A H4A 0.9500 . ?
C4B H4B 0.9500 . ?
C4G C3G 1.373(3) . ?
C4G C5G 1.383(3) . ?
C4G H4G 0.9500 . ?
C5A C4A 1.375(2) . ?
C5A H5A 0.9500 . ?
C5B C4B 1.380(2) . ?
C5B C6B 1.383(2) . ?
C5B H5B 0.9500 . ?
C5G H5G 0.9500 . ?
C6A C5A 1.389(2) . ?
C6B C1B 1.395(2) . ?
C6G C1G 1.376(3) . ?
C6G C5G 1.372(3) . ?
C6G H6G 0.9500 . ?
C7A C12A 1.390(2) . ?
C7B C12B 1.393(2) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8A C7A 1.398(2) . ?
C8A C9A 1.380(2) . ?
C8A H8A 0.9500 . ?
C8B C7B 1.397(2) . ?
C8B H8B 0.9500 . ?
C8G H8G1 0.9800 . ?
C8G H8G2 0.9800 . ?
C8G H8G3 0.9800 . ?
C9A H9A 0.9500 . ?
C9B C10B 1.390(2) . ?
C9B C8B 1.386(2) . ?
C9B H9B 0.9500 . ?
C10A C9A 1.390(2) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.376(2) . ?
C10B H10B 0.9500 . ?
C11A C10A 1.380(2) . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C12A C11A 1.390(2) . ?
C12B C11B 1.390(2) . ?
C13A C1A 1.520(2) . ?
C13A C7A 1.524(2) . ?
C13B C1B 1.522(2) . ?
C13B C7B 1.527(2) . ?
C14A C13A 1.524(2) . ?
C14A C15A 1.392(2) . ?
C14A C19A 1.386(2) . ?
C14B C13B 1.529(2) . ?
C14B C19B 1.384(2) . ?
C15A H15A 0.9500 . ?
C15B C14B 1.390(2) . ?
C15B H15B 0.9500 . ?
C16A C15A 1.384(2) . ?
C16A H16A 0.9500 . ?
C16B C15B 1.388(2) . ?
C16B C17B 1.387(2) . ?
C16B H16B 0.9500 . ?
C17A C16A 1.388(2) . ?
C17A C18A 1.391(2) . ?
C17B C18B 1.389(2) . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
C19A C18A 1.387(2) . ?
C19A H19A 0.9500 . ?
C19B C18B 1.392(2) . ?
C19B H19B 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H21A 0.9800 . ?
C20A H22A 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H21B 0.9800 . ?
C20B H22B 0.9800 . ?
C1G C7G 1.501(3) . ?
C2G C1G 1.396(3) . ?
C2G C3G 1.385(3) . ?
C2G H2G 0.9500 . ?
C3G C8G 1.512(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
O1A H1A O2A 0.958(7) 1.894(7) 2.8509(14) 177.0(17) 2_866
O1B H1B O2B 0.965(7) 1.916(7) 2.8809(14) 177.4(18) 2_656
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
O1A C13A C1A C2A 78.75(17) . . . . ?
O1A C13A C1A C6A -95.75(15) . . . . ?
O1A C13A C7A C12A 97.30(15) . . . . ?
O1A C13A C7A C8A -78.05(16) . . . . ?
O1B C13B C1B C2B -77.17(17) . . . . ?
O1B C13B C1B C6B 96.15(16) . . . . ?
O1B C13B C7B C12B -97.84(16) . . . . ?
O1B C13B C7B C8B 76.21(16) . . . . ?
O2A C12A C11A C10A -179.01(14) . . . . ?
O2A C6A C5A C4A -179.84(13) . . . . ?
O2B C12B C11B C10B 177.84(14) . . . . ?
O2B C6B C1B C13B 8.2(2) . . . . ?
O2B C6B C1B C2B -178.17(13) . . . . ?
O3A C17A C16A C15A 178.13(13) . . . . ?
O3A C17A C18A C19A -178.22(14) . . . . ?
O3B C17B C18B C19B -179.67(14) . . . . ?
C1A C13A C7A C12A -21.80(19) . . . . ?
C1A C13A C7A C8A 162.85(14) . . . . ?
C1A C2A C3A C4A -0.2(2) . . . . ?
C1A C6A C5A C4A 0.1(2) . . . . ?
C1B C13B C7B C12B 20.17(19) . . . . ?
C1B C13B C7B C8B -165.78(14) . . . . ?
C2A C1A C6A C5A -1.8(2) . . . . ?
C2A C1A C6A O2A 178.07(13) . . . . ?
C2B C3B C4B C5B 2.1(2) . . . . ?
C3B C2B C1B C13B 171.25(14) . . . . ?
C3B C2B C1B C6B -2.3(2) . . . . ?
C4B C3B C2B C1B 0.1(2) . . . . ?
C4B C5B C6B C1B -0.4(2) . . . . ?
C4B C5B C6B O2B -179.77(13) . . . . ?
C5A C4A C3A C2A -1.6(2) . . . . ?
C5B C6B C1B C13B -171.08(14) . . . . ?
C5B C6B C1B C2B 2.5(2) . . . . ?
C6A C1A C2A C3A 1.9(2) . . . . ?
C6A C5A C4A C3A 1.7(2) . . . . ?
C6A O2A C12A C11A -165.75(13) . . . . ?
C6A O2A C12A C7A 14.6(2) . . . . ?
C6B C5B C4B C3B -2.0(2) . . . . ?
C6B O2B C12B C11B 168.97(13) . . . . ?
C6B O2B C12B C7B -11.8(2) . . . . ?
C7A C12A C11A C10A 0.6(2) . . . . ?
C7A C13A C1A C2A -162.26(13) . . . . ?
C7A C13A C1A C6A 23.24(19) . . . . ?
C7A C8A C9A C10A 1.4(2) . . . . ?
C7B C12B C11B C10B -1.4(2) . . . . ?
C7B C13B C1B C2B 164.78(13) . . . . ?
C7B C13B C1B C6B -21.90(19) . . . . ?
C8A C7A C12A C11A 0.2(2) . . . . ?
C8A C7A C12A O2A 179.81(13) . . . . ?
C8B C7B C12B C11B 0.2(2) . . . . ?
C8B C7B C12B O2B -178.90(13) . . . . ?
C8B C9B C10B C11B -0.1(2) . . . . ?
C9A C8A C7A C12A -1.2(2) . . . . ?
C9A C8A C7A C13A 174.30(14) . . . . ?
C9B C10B C11B C12B 1.3(2) . . . . ?
C9B C8B C7B C12B 1.0(2) . . . . ?
C9B C8B C7B C13B -173.30(14) . . . . ?
C10B C9B C8B C7B -1.1(2) . . . . ?
C11A C10A C9A C8A -0.5(2) . . . . ?
C12A C11A C10A C9A -0.4(2) . . . . ?
C12A O2A C6A C1A -13.1(2) . . . . ?
C12A O2A C6A C5A 166.78(13) . . . . ?
C12B O2B C6B C1B 10.0(2) . . . . ?
C12B O2B C6B C5B -170.66(13) . . . . ?
C13A C14A C15A C16A 179.41(14) . . . . ?
C13A C14A C19A C18A -179.65(14) . . . . ?
C13A C1A C2A C3A -172.82(14) . . . . ?
C13A C1A C6A C5A 172.92(13) . . . . ?
C13A C1A C6A O2A -7.2(2) . . . . ?
C13A C7A C12A C11A -175.36(14) . . . . ?
C13A C7A C12A O2A 4.2(2) . . . . ?
C13B C14B C19B C18B 178.87(14) . . . . ?
C13B C7B C12B C11B 174.56(14) . . . . ?
C13B C7B C12B O2B -4.6(2) . . . . ?
C14A C13A C1A C2A -38.61(18) . . . . ?
C14A C13A C1A C6A 146.89(14) . . . . ?
C14A C13A C7A C12A -145.70(14) . . . . ?
C14A C13A C7A C8A 38.95(19) . . . . ?
C14A C19A C18A C17A 0.2(2) . . . . ?
C14B C13B C1B C2B 39.86(19) . . . . ?
C14B C13B C1B C6B -146.82(14) . . . . ?
C14B C13B C7B C12B 145.41(14) . . . . ?
C14B C13B C7B C8B -40.54(19) . . . . ?
C14B C19B C18B C17B 0.6(2) . . . . ?
C15A C14A C13A C1A 121.35(15) . . . . ?
C15A C14A C13A C7A -115.98(15) . . . . ?
C15A C14A C13A O1A 2.46(18) . . . . ?
C15A C14A C19A C18A -0.2(2) . . . . ?
C15B C14B C13B C1B -114.93(15) . . . . ?
C15B C14B C13B C7B 121.40(15) . . . . ?
C15B C14B C13B O1B 3.35(18) . . . . ?
C15B C14B C19B C18B -1.5(2) . . . . ?
C15B C16B C17B C18B -1.6(2) . . . . ?
C15B C16B C17B O3B 178.99(13) . . . . ?
C16A C17A C18A C19A 0.1(2) . . . . ?
C16B C15B C14B C13B -179.50(14) . . . . ?
C16B C15B C14B C19B 0.9(2) . . . . ?
C16B C17B C18B C19B 1.0(2) . . . . ?
C17A C16A C15A C14A 0.3(2) . . . . ?
C17B C16B C15B C14B 0.7(2) . . . . ?
C18A C17A C16A C15A -0.3(2) . . . . ?
C19A C14A C13A C1A -59.24(17) . . . . ?
C19A C14A C13A C7A 63.43(18) . . . . ?
C19A C14A C13A O1A -178.13(13) . . . . ?
C19A C14A C15A C16A 0.0(2) . . . . ?
C19B C14B C13B C1B 64.69(17) . . . . ?
C19B C14B C13B C7B -58.98(18) . . . . ?
C19B C14B C13B O1B -177.03(13) . . . . ?
C20A O3A C17A C16A -179.02(15) . . . . ?
C20A O3A C17A C18A -0.7(2) . . . . ?
C20B O3B C17B C16B 179.17(14) . . . . ?
C20B O3B C17B C18B -0.2(2) . . . . ?
C1G C2G C3G C4G 0.3(3) . . . . ?
C1G C2G C3G C8G -179.07(18) . . . . ?
C1G C6G C5G C4G -0.2(3) . . . . ?
C3G C2G C1G C6G -0.2(3) . . . . ?
C3G C2G C1G C7G 177.95(18) . . . . ?
C3G C4G C5G C6G 0.3(3) . . . . ?
C5G C4G C3G C2G -0.3(3) . . . . ?
C5G C4G C3G C8G 179.03(18) . . . . ?
C5G C6G C1G C2G 0.2(3) . . . . ?
C5G C6G C1G C7G -177.97(18) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141306
