#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051852.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_7051852
loop_
_publ_author_name
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
'Weber, Edwin'
_publ_section_title
;
 Selectivity and structure of mixed guest clathrates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              856
_journal_paper_doi               10.1039/b718397f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C38 H26 O2. 1.35(C4 H8 O). 0.65(C4 H10 O)'
_chemical_formula_sum            'C46 H44 O4'
_chemical_formula_weight         660.81
_chemical_name_common
;
9,9'-(Biphenyl-4,4'-diyl)difluoren-9-ol.
1.35(tetrahydrofuran). 0.65(diethyl ether) clathrate
;
_chemical_name_systematic
;
9,9'-(Biphenyl-4,4'-diyl)difluoren-9-ol. 1.35(tetrahydrofuran).
0.65(diethyl ether) clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.288(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1601(6)
_cell_length_b                   15.2878(6)
_cell_length_c                   15.7069(7)
_cell_measurement_reflns_used    26925
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.02
_cell_volume                     3569.9(3)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED, a graphical interface to SHELX (1999)'
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'combination of phi and omega'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14223
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear rectangular blocks'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0690
_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)+(0.0812P)²+2.5908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4348
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           H1.1.35THF.0.65Et2O
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.8949(2) 0.0732(2) -0.31449(19) 0.0357(7) Uani 1 1 d . . .
H29 H 0.9172 0.0219 -0.2833 0.043 Uiso 1 1 calc R . .
H1 H 0.455(2) -0.159(2) 0.223(2) 0.063(11) Uiso 1 1 d . . .
C2 C 0.8595(2) 0.0700(2) -0.4034(2) 0.0404(8) Uani 1 1 d . . .
H38 H 0.8576 0.0157 -0.4332 0.048 Uiso 1 1 calc R . .
C3 C 0.82703(19) 0.1445(2) -0.44872(19) 0.0392(8) Uani 1 1 d . . .
H31 H 0.8024 0.1404 -0.5090 0.047 Uiso 1 1 calc R . .
C4 C 0.82970(18) 0.2254(2) -0.40783(17) 0.0323(7) Uani 1 1 d . . .
H20 H 0.8084 0.2766 -0.4395 0.039 Uiso 1 1 calc R . .
H4 H 1.056(2) 0.176(2) -0.186(2) 0.040(9) Uiso 1 1 d . . .
C5 C 0.85925(19) 0.39203(19) -0.27198(19) 0.0343(7) Uani 1 1 d . . .
H34 H 0.8297 0.4126 -0.3273 0.041 Uiso 1 1 calc R . .
C6 C 0.8842(2) 0.4495(2) -0.2035(2) 0.0411(8) Uani 1 1 d . . .
H42 H 0.8721 0.5102 -0.2118 0.049 Uiso 1 1 calc R . .
C7 C 0.9268(2) 0.4189(2) -0.1226(2) 0.0403(7) Uani 1 1 d . . .
H33 H 0.9444 0.4592 -0.0763 0.048 Uiso 1 1 calc R . .
C8 C 0.94412(19) 0.33011(19) -0.10819(18) 0.0329(7) Uani 1 1 d . . .
H30 H 0.9726 0.3095 -0.0525 0.039 Uiso 1 1 calc R . .
O9 O 1.02449(12) 0.14923(13) -0.15026(13) 0.0331(5) Uani 1 1 d . . .
C9 C 0.93215(16) 0.17340(18) -0.17748(17) 0.0268(6) Uani 1 1 d . . .
C10 C 0.87846(17) 0.12611(17) -0.11942(16) 0.0263(6) Uani 1 1 d . . .
C11 C 0.78503(18) 0.1214(2) -0.14209(19) 0.0361(7) Uani 1 1 d . . .
H22 H 0.7549 0.1486 -0.1941 0.043 Uiso 1 1 calc R . .
C12 C 0.73507(18) 0.07774(19) -0.09019(18) 0.0323(7) Uani 1 1 d . . .
H26 H 0.6713 0.0770 -0.1065 0.039 Uiso 1 1 calc R . .
C13 C 0.77662(17) 0.03474(16) -0.01432(16) 0.0227(6) Uani 1 1 d . . .
C14 C 0.87040(16) 0.03919(16) 0.00779(16) 0.0223(6) Uani 1 1 d . . .
H11 H 0.9007 0.0106 0.0589 0.027 Uiso 1 1 calc R . .
C15 C 0.92052(16) 0.08435(16) -0.04319(16) 0.0221(6) Uani 1 1 d . . .
H13 H 0.9841 0.0868 -0.0259 0.026 Uiso 1 1 calc R . .
C16 C 0.72382(16) -0.01437(16) 0.04024(16) 0.0220(6) Uani 1 1 d . . .
C17 C 0.63707(18) 0.01050(18) 0.04679(19) 0.0328(7) Uani 1 1 d . . .
H23 H 0.6101 0.0590 0.0138 0.039 Uiso 1 1 calc R . .
C18 C 0.58896(18) -0.03349(18) 0.10006(19) 0.0313(7) Uani 1 1 d . . .
H32 H 0.5302 -0.0144 0.1036 0.038 Uiso 1 1 calc R . .
C19 C 0.62613(16) -0.10534(16) 0.14826(16) 0.0219(6) Uani 1 1 d . . .
C20 C 0.71295(17) -0.13051(17) 0.14232(17) 0.0260(6) Uani 1 1 d . . .
H17 H 0.7399 -0.1790 0.1754 0.031 Uiso 1 1 calc R . .
C21 C 0.76066(17) -0.08639(16) 0.08935(16) 0.0240(6) Uani 1 1 d . . .
H6 H 0.8196 -0.1054 0.0863 0.029 Uiso 1 1 calc R . .
O22 O 0.48359(12) -0.12729(12) 0.18786(13) 0.0282(4) Uani 1 1 d . . .
C22 C 0.57652(17) -0.15168(17) 0.21017(17) 0.0238(6) Uani 1 1 d . . .
C23 C 0.62910(19) -0.0492(2) 0.3443(2) 0.0378(7) Uani 1 1 d . . .
H35 H 0.6138 0.0028 0.3117 0.045 Uiso 1 1 calc R . .
C24 C 0.6656(2) -0.0458(3) 0.4335(2) 0.0493(9) Uani 1 1 d . . .
H44 H 0.6753 0.0094 0.4616 0.059 Uiso 1 1 calc R . .
C25 C 0.6877(2) -0.1212(3) 0.4809(2) 0.0500(9) Uani 1 1 d . . .
H39 H 0.7124 -0.1171 0.5412 0.060 Uiso 1 1 calc R . .
C26 C 0.67446(19) -0.2022(2) 0.44230(19) 0.0428(8) Uani 1 1 d . . .
H36 H 0.6889 -0.2541 0.4755 0.051 Uiso 1 1 calc R . .
C27 C 0.6299(2) -0.3715(2) 0.3104(2) 0.0413(8) Uani 1 1 d . . .
H43 H 0.6525 -0.3931 0.3673 0.050 Uiso 1 1 calc R . .
C28 C 0.6060(2) -0.4286(2) 0.2412(2) 0.0474(9) Uani 1 1 d . . .
H45 H 0.6120 -0.4898 0.2509 0.057 Uiso 1 1 calc R . .
C29 C 0.5736(2) -0.39776(19) 0.1580(2) 0.0431(8) Uani 1 1 d . . .
H28 H 0.5578 -0.4378 0.1113 0.052 Uiso 1 1 calc R . .
C30 C 0.56401(18) -0.30854(18) 0.14276(19) 0.0317(6) Uani 1 1 d . . .
H24 H 0.5419 -0.2872 0.0858 0.038 Uiso 1 1 calc R . .
C1A C 0.89669(17) 0.15327(18) -0.27310(17) 0.0269(6) Uani 1 1 d . . .
C4A C 0.86457(17) 0.22889(18) -0.31900(17) 0.0264(6) Uani 1 1 d . . .
C5A C 0.87819(17) 0.30332(18) -0.25840(17) 0.0263(6) Uani 1 1 d . . .
C8A C 0.91931(17) 0.27276(18) -0.17618(17) 0.0261(6) Uani 1 1 d . . .
C23A C 0.61611(17) -0.12990(18) 0.30548(17) 0.0270(6) Uani 1 1 d . . .
C26A C 0.63952(17) -0.20650(19) 0.35380(18) 0.0307(6) Uani 1 1 d . . .
C27A C 0.62018(17) -0.28207(18) 0.29513(18) 0.0296(6) Uani 1 1 d . . .
C30A C 0.58700(16) -0.25107(17) 0.21131(17) 0.0241(6) Uani 1 1 d . . .
O1G O 1.11513(13) 0.23788(13) -0.26044(13) 0.0357(5) Uiso 1 1 d . . .
C1G C 1.1295(2) 0.33077(19) -0.2504(2) 0.0376(7) Uiso 1 1 d . . .
H41A H 1.1940 0.3437 -0.2286 0.045 Uiso 1 1 calc R . .
H41B H 1.0943 0.3551 -0.2091 0.045 Uiso 1 1 calc R . .
C2G C 1.0984(2) 0.3690(2) -0.3395(2) 0.0453(8) Uiso 1 1 d . . .
H46A H 1.0330 0.3810 -0.3510 0.054 Uiso 1 1 calc R . .
H46B H 1.1311 0.4237 -0.3467 0.054 Uiso 1 1 calc R . .
C3G C 1.1207(2) 0.2986(2) -0.3980(2) 0.0446(8) Uiso 1 1 d . . .
H37A H 1.1836 0.3040 -0.4060 0.053 Uiso 1 1 calc R . .
H37B H 1.0800 0.3010 -0.4555 0.053 Uiso 1 1 calc R . .
C4G C 1.1073(2) 0.2148(2) -0.3507(2) 0.0401(7) Uiso 1 1 d . . .
H40A H 1.0471 0.1897 -0.3739 0.048 Uiso 1 1 calc R . .
H4G H 1.1535 0.1712 -0.3576 0.048 Uiso 1 1 calc R . .
O5G O 0.38338(13) -0.22513(14) 0.28720(13) 0.0411(5) Uiso 1 1 d . . .
C5G C 0.4051(3) -0.2305(3) 0.3805(3) 0.0286(9) Uiso 0.65 1 d P . .
C7G C 0.3730(3) -0.3178(3) 0.2529(3) 0.0265(9) Uiso 0.65 1 d P . .
C8G C 0.3323(3) -0.3125(3) 0.1561(3) 0.0355(10) Uiso 0.65 1 d P . .
C9G C 0.3711(9) -0.1428(9) 0.3512(9) 0.075(3) Uiso 0.35 1 d P . .
C10G C 0.4231(9) -0.1671(9) 0.4324(9) 0.061(4) Uiso 0.35 1 d P . .
C11G C 0.4221(7) -0.2704(8) 0.4249(8) 0.059(3) Uiso 0.35 1 d P . .
C12G C 0.3890(9) -0.2997(9) 0.3333(9) 0.083(4) Uiso 0.35 1 d P . .
C6G C 0.4111(4) -0.1370(4) 0.4104(4) 0.0407(14) Uiso 0.65 1 d P . .
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
C1A C1 C2 118.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 121.3(3) . . ?
C3 C4 C4A 117.9(3) . . ?
C6 C5 C5A 118.8(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C8 121.1(3) . . ?
C8A C8 C7 118.7(3) . . ?
O9 C9 C10 107.8(2) . . ?
O9 C9 C1A 112.2(2) . . ?
C10 C9 C1A 111.6(2) . . ?
O9 C9 C8A 111.8(2) . . ?
C10 C9 C8A 112.3(2) . . ?
C1A C9 C8A 101.1(2) . . ?
C11 C10 C15 117.8(2) . . ?
C11 C10 C9 120.6(2) . . ?
C15 C10 C9 121.6(2) . . ?
C12 C11 C10 121.3(2) . . ?
C11 C12 C13 121.3(2) . . ?
C14 C13 C12 117.1(2) . . ?
C14 C13 C16 121.2(2) . . ?
C12 C13 C16 121.7(2) . . ?
C15 C14 C13 121.7(2) . . ?
C14 C15 C10 120.8(2) . . ?
C17 C16 C21 117.1(2) . . ?
C17 C16 C13 121.9(2) . . ?
C21 C16 C13 121.0(2) . . ?
C18 C17 C16 121.9(2) . . ?
C17 C18 C19 120.5(2) . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C22 121.3(2) . . ?
C20 C19 C22 120.5(2) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 C16 121.2(2) . . ?
O22 C22 C19 108.0(2) . . ?
O22 C22 C30A 110.9(2) . . ?
C19 C22 C30A 114.1(2) . . ?
O22 C22 C23A 111.1(2) . . ?
C19 C22 C23A 112.0(2) . . ?
C30A C22 C23A 100.6(2) . . ?
C23A C23 C24 118.1(3) . . ?
C25 C24 C23 121.1(3) . . ?
C24 C25 C26 121.0(3) . . ?
C25 C26 C26A 118.5(3) . . ?
C28 C27 C27A 118.7(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 120.2(3) . . ?
C30A C30 C29 119.3(3) . . ?
C1 C1A C4A 121.1(3) . . ?
C1 C1A C9 127.7(2) . . ?
C4A C1A C9 111.2(2) . . ?
C4 C4A C1A 120.7(3) . . ?
C4 C4A C5A 130.9(3) . . ?
C1A C4A C5A 108.4(2) . . ?
C5 C5A C8A 120.5(3) . . ?
C5 C5A C4A 130.9(2) . . ?
C8A C5A C4A 108.6(2) . . ?
C8 C8A C5A 120.5(3) . . ?
C8 C8A C9 128.8(2) . . ?
C5A C8A C9 110.7(2) . . ?
C23 C23A C26A 120.7(3) . . ?
C23 C23A C22 128.5(3) . . ?
C26A C23A C22 110.8(2) . . ?
C26 C26A C23A 120.6(3) . . ?
C26 C26A C27A 130.8(3) . . ?
C23A C26A C27A 108.6(2) . . ?
C27 C27A C30A 120.2(3) . . ?
C27 C27A C26A 131.5(3) . . ?
C30A C27A C26A 108.4(2) . . ?
C30 C30A C27A 120.6(3) . . ?
C30 C30A C22 127.9(2) . . ?
C27A C30A C22 111.5(2) . . ?
C1G O1G C4G 109.3(2) . . ?
O1G C1G C2G 105.5(2) . . ?
C3G C2G C1G 103.0(3) . . ?
C2G C3G C4G 103.8(3) . . ?
O1G C4G C3G 106.4(2) . . ?
C12G O5G C5G 55.0(6) . . ?
C12G O5G C7G 52.3(6) . . ?
C5G O5G C7G 107.2(3) . . ?
C12G O5G C9G 108.8(8) . . ?
C5G O5G C9G 56.7(5) . . ?
C7G O5G C9G 156.7(5) . . ?
C11G C5G C10G 91.5(10) . . ?
C11G C5G C12G 83.4(10) . . ?
C10G C5G C12G 174.9(10) . . ?
C11G C5G O5G 141.2(8) . . ?
C10G C5G O5G 126.3(7) . . ?
C12G C5G O5G 58.7(7) . . ?
C11G C5G C9G 149.6(10) . . ?
C10G C5G C9G 61.5(8) . . ?
C12G C5G C9G 123.5(9) . . ?
O5G C5G C9G 68.6(6) . . ?
C11G C5G C6G 113.6(9) . . ?
C10G C5G C6G 22.2(6) . . ?
C12G C5G C6G 162.8(8) . . ?
O5G C5G C6G 104.6(4) . . ?
C9G C5G C6G 39.7(5) . . ?
C12G C7G O5G 57.0(7) . . ?
C12G C7G C8G 160.2(7) . . ?
O5G C7G C8G 107.4(3) . . ?
C6G C9G C10G 20.3(7) . . ?
C6G C9G C5G 71.5(9) . . ?
C10G C9G C5G 51.8(7) . . ?
C6G C9G O5G 120.8(11) . . ?
C10G C9G O5G 104.0(9) . . ?
C5G C9G O5G 54.6(5) . . ?
C6G C10G C5G 102.6(18) . . ?
C6G C10G C9G 37.0(13) . . ?
C5G C10G C9G 66.7(8) . . ?
C6G C10G C11G 138(2) . . ?
C5G C10G C11G 35.7(6) . . ?
C9G C10G C11G 101.4(10) . . ?
C5G C11G C12G 58.7(9) . . ?
C5G C11G C10G 52.8(8) . . ?
C12G C11G C10G 111.5(11) . . ?
C7G C12G C5G 136.9(12) . . ?
C7G C12G O5G 70.7(8) . . ?
C5G C12G O5G 66.3(7) . . ?
C7G C12G C11G 170.0(12) . . ?
C5G C12G C11G 37.9(6) . . ?
O5G C12G C11G 103.8(10) . . ?
C10G C6G C9G 122.7(19) . . ?
C10G C6G C5G 55.2(15) . . ?
C9G C6G C5G 68.8(8) . . ?
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 C1A 1.384(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.390(4) . ?
C4 C4A 1.393(4) . ?
C5 C6 1.384(4) . ?
C5 C5A 1.394(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.392(4) . ?
C8 C8A 1.376(4) . ?
O9 C9 1.430(3) . ?
C9 C10 1.519(4) . ?
C9 C1A 1.524(4) . ?
C9 C8A 1.532(4) . ?
C10 C11 1.393(4) . ?
C10 C15 1.396(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.398(4) . ?
C13 C14 1.398(3) . ?
C13 C16 1.486(4) . ?
C14 C15 1.390(3) . ?
C16 C17 1.392(4) . ?
C16 C21 1.397(3) . ?
C17 C18 1.387(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.392(4) . ?
C19 C22 1.516(4) . ?
C20 C21 1.381(4) . ?
O22 C22 1.433(3) . ?
C22 C30A 1.528(4) . ?
C22 C23A 1.536(4) . ?
C23 C23A 1.373(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.377(5) . ?
C25 C26 1.377(5) . ?
C26 C26A 1.389(4) . ?
C27 C28 1.386(5) . ?
C27 C27A 1.392(4) . ?
C28 C29 1.386(5) . ?
C29 C30 1.388(4) . ?
C30 C30A 1.380(4) . ?
C1A C4A 1.399(4) . ?
C4A C5A 1.472(4) . ?
C5A C8A 1.400(4) . ?
C23A C26A 1.403(4) . ?
C26A C27A 1.471(4) . ?
C27A C30A 1.397(4) . ?
O1G C1G 1.441(3) . ?
O1G C4G 1.442(4) . ?
C1G C2G 1.505(4) . ?
C2G C3G 1.495(4) . ?
C3G C4G 1.515(4) . ?
O5G C12G 1.344(14) . ?
O5G C5G 1.439(5) . ?
O5G C7G 1.512(5) . ?
O5G C9G 1.643(14) . ?
C5G C11G 0.926(11) . ?
C5G C10G 1.263(13) . ?
C5G C12G 1.288(14) . ?
C5G C9G 1.476(14) . ?
C5G C6G 1.501(7) . ?
C7G C12G 1.268(14) . ?
C7G C8G 1.527(6) . ?
C9G C6G 1.010(13) . ?
C9G C10G 1.412(18) . ?
C10G C6G 0.582(13) . ?
C10G C11G 1.585(18) . ?
C11G C12G 1.497(18) . ?
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
O9 H4 O1G 0.90(3) 1.87(3) 2.766(3) 175(3) .
O22 H1 O5G 0.91(4) 1.90(4) 2.812(3) 174(3) .
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
C1A C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C4A -1.2(4) . . . . ?
C5A C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C8A 0.9(4) . . . . ?
O9 C9 C10 C11 -165.7(3) . . . . ?
C1A C9 C10 C11 -42.0(3) . . . . ?
C8A C9 C10 C11 70.7(3) . . . . ?
O9 C9 C10 C15 12.7(3) . . . . ?
C1A C9 C10 C15 136.4(3) . . . . ?
C8A C9 C10 C15 -110.9(3) . . . . ?
C15 C10 C11 C12 0.9(4) . . . . ?
C9 C10 C11 C12 179.4(3) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C13 C16 -178.2(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C16 C13 C14 C15 179.5(2) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C11 C10 C15 C14 0.4(4) . . . . ?
C9 C10 C15 C14 -178.1(2) . . . . ?
C14 C13 C16 C17 149.3(3) . . . . ?
C12 C13 C16 C17 -31.3(4) . . . . ?
C14 C13 C16 C21 -28.8(4) . . . . ?
C12 C13 C16 C21 150.6(3) . . . . ?
C21 C16 C17 C18 0.5(4) . . . . ?
C13 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C17 C18 C19 C22 177.0(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C22 C19 C20 C21 -176.9(2) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C13 C16 C21 C20 177.9(2) . . . . ?
C18 C19 C22 O22 17.7(3) . . . . ?
C20 C19 C22 O22 -166.3(2) . . . . ?
C18 C19 C22 C30A 141.5(2) . . . . ?
C20 C19 C22 C30A -42.5(3) . . . . ?
C18 C19 C22 C23A -104.9(3) . . . . ?
C20 C19 C22 C23A 71.0(3) . . . . ?
C23A C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C26A 1.0(5) . . . . ?
C27A C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C30A -0.1(4) . . . . ?
C2 C1 C1A C4A -0.5(4) . . . . ?
C2 C1 C1A C9 -179.7(2) . . . . ?
O9 C9 C1A C1 57.6(4) . . . . ?
C10 C9 C1A C1 -63.5(3) . . . . ?
C8A C9 C1A C1 176.9(3) . . . . ?
O9 C9 C1A C4A -121.6(2) . . . . ?
C10 C9 C1A C4A 117.2(2) . . . . ?
C8A C9 C1A C4A -2.4(3) . . . . ?
C3 C4 C4A C1A 0.7(4) . . . . ?
C3 C4 C4A C5A 178.5(3) . . . . ?
C1 C1A C4A C4 0.1(4) . . . . ?
C9 C1A C4A C4 179.5(2) . . . . ?
C1 C1A C4A C5A -178.1(2) . . . . ?
C9 C1A C4A C5A 1.2(3) . . . . ?
C6 C5 C5A C8A 1.9(4) . . . . ?
C6 C5 C5A C4A -176.2(3) . . . . ?
C4 C4A C5A C5 0.8(5) . . . . ?
C1A C4A C5A C5 178.8(3) . . . . ?
C4 C4A C5A C8A -177.4(3) . . . . ?
C1A C4A C5A C8A 0.6(3) . . . . ?
C7 C8 C8A C5A 0.6(4) . . . . ?
C7 C8 C8A C9 178.9(3) . . . . ?
C5 C5A C8A C8 -2.0(4) . . . . ?
C4A C5A C8A C8 176.4(2) . . . . ?
C5 C5A C8A C9 179.4(2) . . . . ?
C4A C5A C8A C9 -2.2(3) . . . . ?
O9 C9 C8A C8 -56.2(4) . . . . ?
C10 C9 C8A C8 65.2(3) . . . . ?
C1A C9 C8A C8 -175.7(3) . . . . ?
O9 C9 C8A C5A 122.3(2) . . . . ?
C10 C9 C8A C5A -116.4(2) . . . . ?
C1A C9 C8A C5A 2.7(3) . . . . ?
C24 C23 C23A C26A -0.5(4) . . . . ?
C24 C23 C23A C22 179.1(3) . . . . ?
O22 C22 C23A C23 -65.7(3) . . . . ?
C19 C22 C23A C23 55.2(4) . . . . ?
C30A C22 C23A C23 176.8(3) . . . . ?
O22 C22 C23A C26A 114.0(2) . . . . ?
C19 C22 C23A C26A -125.2(2) . . . . ?
C30A C22 C23A C26A -3.5(3) . . . . ?
C25 C26 C26A C23A -1.7(4) . . . . ?
C25 C26 C26A C27A 178.5(3) . . . . ?
C23 C23A C26A C26 1.4(4) . . . . ?
C22 C23A C26A C26 -178.3(2) . . . . ?
C23 C23A C26A C27A -178.7(2) . . . . ?
C22 C23A C26A C27A 1.6(3) . . . . ?
C28 C27 C27A C30A -0.1(4) . . . . ?
C28 C27 C27A C26A -179.8(3) . . . . ?
C26 C26A C27A C27 0.9(5) . . . . ?
C23A C26A C27A C27 -179.0(3) . . . . ?
C26 C26A C27A C30A -178.9(3) . . . . ?
C23A C26A C27A C30A 1.2(3) . . . . ?
C29 C30 C30A C27A 0.5(4) . . . . ?
C29 C30 C30A C22 -175.9(3) . . . . ?
C27 C27A C30A C30 -0.4(4) . . . . ?
C26A C27A C30A C30 179.4(2) . . . . ?
C27 C27A C30A C22 176.6(2) . . . . ?
C26A C27A C30A C22 -3.7(3) . . . . ?
O22 C22 C30A C30 63.4(3) . . . . ?
C19 C22 C30A C30 -58.8(3) . . . . ?
C23A C22 C30A C30 -179.0(2) . . . . ?
O22 C22 C30A C27A -113.3(2) . . . . ?
C19 C22 C30A C27A 124.5(2) . . . . ?
C23A C22 C30A C27A 4.3(3) . . . . ?
C4G O1G C1G C2G 19.4(3) . . . . ?
O1G C1G C2G C3G -32.8(3) . . . . ?
C1G C2G C3G C4G 33.3(3) . . . . ?
C1G O1G C4G C3G 1.9(3) . . . . ?
C2G C3G C4G O1G -22.4(3) . . . . ?
C12G O5G C5G C11G 14.1(14) . . . . ?
C7G O5G C5G C11G 11.5(14) . . . . ?
C9G O5G C5G C11G 172.7(15) . . . . ?
C12G O5G C5G C10G 178.9(12) . . . . ?
C7G O5G C5G C10G 176.3(8) . . . . ?
C9G O5G C5G C10G -22.5(9) . . . . ?
C7G O5G C5G C12G -2.6(7) . . . . ?
C9G O5G C5G C12G 158.5(9) . . . . ?
C12G O5G C5G C9G -158.5(9) . . . . ?
C7G O5G C5G C9G -161.1(6) . . . . ?
C12G O5G C5G C6G -175.4(8) . . . . ?
C7G O5G C5G C6G -178.0(3) . . . . ?
C9G O5G C5G C6G -16.9(6) . . . . ?
C5G O5G C7G C12G 2.7(8) . . . . ?
C9G O5G C7G C12G -40.4(15) . . . . ?
C12G O5G C7G C8G 166.4(8) . . . . ?
C5G O5G C7G C8G 169.1(3) . . . . ?
C9G O5G C7G C8G 126.1(13) . . . . ?
C11G C5G C9G C6G 35(2) . . . . ?
C10G C5G C9G C6G 5.5(9) . . . . ?
C12G C5G C9G C6G -175.9(9) . . . . ?
O5G C5G C9G C6G -153.9(9) . . . . ?
C11G C5G C9G C10G 30(2) . . . . ?
C12G C5G C9G C10G 178.6(11) . . . . ?
O5G C5G C9G C10G -159.4(8) . . . . ?
C6G C5G C9G C10G -5.5(9) . . . . ?
C11G C5G C9G O5G -170.9(18) . . . . ?
C10G C5G C9G O5G 159.4(8) . . . . ?
C12G C5G C9G O5G -22.0(10) . . . . ?
C6G C5G C9G O5G 153.9(9) . . . . ?
C12G O5G C9G C6G 47.5(15) . . . . ?
C5G O5G C9G C6G 29.1(10) . . . . ?
C7G O5G C9G C6G 80.3(19) . . . . ?
C12G O5G C9G C10G 35.0(12) . . . . ?
C5G O5G C9G C10G 16.5(7) . . . . ?
C7G O5G C9G C10G 67.8(17) . . . . ?
C12G O5G C9G C5G 18.5(8) . . . . ?
C7G O5G C9G C5G 51.2(14) . . . . ?
C11G C5G C10G C6G -174.8(19) . . . . ?
C12G C5G C10G C6G -176(10) . . . . ?
O5G C5G C10G C6G 15(2) . . . . ?
C9G C5G C10G C6G -9.3(16) . . . . ?
C11G C5G C10G C9G -165.5(10) . . . . ?
C12G C5G C10G C9G -166(11) . . . . ?
O5G C5G C10G C9G 24.0(10) . . . . ?
C6G C5G C10G C9G 9.3(16) . . . . ?
C12G C5G C10G C11G -1(11) . . . . ?
O5G C5G C10G C11G -170.5(11) . . . . ?
C9G C5G C10G C11G 165.5(10) . . . . ?
C6G C5G C10G C11G 174.8(19) . . . . ?
C5G C9G C10G C6G 165(3) . . . . ?
O5G C9G C10G C6G 148(2) . . . . ?
C6G C9G C10G C5G -165(3) . . . . ?
O5G C9G C10G C5G -17.2(7) . . . . ?
C6G C9G C10G C11G -173(3) . . . . ?
C5G C9G C10G C11G -8.6(6) . . . . ?
O5G C9G C10G C11G -25.8(11) . . . . ?
C10G C5G C11G C12G -179.9(9) . . . . ?
O5G C5G C11G C12G -12.1(12) . . . . ?
C9G C5G C11G C12G 154.3(19) . . . . ?
C6G C5G C11G C12G 178.0(8) . . . . ?
C12G C5G C11G C10G 179.9(9) . . . . ?
O5G C5G C11G C10G 167.8(13) . . . . ?
C9G C5G C11G C10G -25.8(18) . . . . ?
C6G C5G C11G C10G -2.1(8) . . . . ?
C6G C10G C11G C5G 8(3) . . . . ?
C9G C10G C11G C5G 13.6(10) . . . . ?
C6G C10G C11G C12G 8(3) . . . . ?
C5G C10G C11G C12G 0.1(9) . . . . ?
C9G C10G C11G C12G 13.6(13) . . . . ?
O5G C7G C12G C5G -4.2(12) . . . . ?
C8G C7G C12G C5G -46(3) . . . . ?
C8G C7G C12G O5G -41(2) . . . . ?
O5G C7G C12G C11G -58(7) . . . . ?
C8G C7G C12G C11G -99(7) . . . . ?
C11G C5G C12G C7G -166.8(18) . . . . ?
C10G C5G C12G C7G -166(10) . . . . ?
O5G C5G C12G C7G 4.3(12) . . . . ?
C9G C5G C12G C7G 28(2) . . . . ?
C6G C5G C12G C7G 20(4) . . . . ?
C11G C5G C12G O5G -171.1(9) . . . . ?
C10G C5G C12G O5G -170(11) . . . . ?
C9G C5G C12G O5G 24.1(10) . . . . ?
C6G C5G C12G O5G 15(3) . . . . ?
C10G C5G C12G C11G 1(11) . . . . ?
O5G C5G C12G C11G 171.1(9) . . . . ?
C9G C5G C12G C11G -164.8(12) . . . . ?
C6G C5G C12G C11G -174(3) . . . . ?
C5G O5G C12G C7G -176.9(9) . . . . ?
C9G O5G C12G C7G 164.3(6) . . . . ?
C7G O5G C12G C5G 176.9(9) . . . . ?
C9G O5G C12G C5G -18.9(8) . . . . ?
C5G O5G C12G C11G -5.6(6) . . . . ?
C7G O5G C12G C11G 171.3(12) . . . . ?
C9G O5G C12G C11G -24.4(11) . . . . ?
C5G C11G C12G C7G 64(7) . . . . ?
C10G C11G C12G C7G 64(8) . . . . ?
C10G C11G C12G C5G -0.1(8) . . . . ?
C5G C11G C12G O5G 8.3(8) . . . . ?
C10G C11G C12G O5G 8.3(13) . . . . ?
C5G C10G C6G C9G 14(2) . . . . ?
C11G C10G C6G C9G 10(4) . . . . ?
C9G C10G C6G C5G -14(2) . . . . ?
C11G C10G C6G C5G -4.5(17) . . . . ?
C5G C9G C6G C10G -13(2) . . . . ?
O5G C9G C6G C10G -37(3) . . . . ?
C10G C9G C6G C5G 13(2) . . . . ?
O5G C9G C6G C5G -24.7(8) . . . . ?
C11G C5G C6G C10G 6(2) . . . . ?
C12G C5G C6G C10G 179(3) . . . . ?
O5G C5G C6G C10G -167.9(18) . . . . ?
C9G C5G C6G C10G 167(2) . . . . ?
C11G C5G C6G C9G -161.5(12) . . . . ?
C10G C5G C6G C9G -167(2) . . . . ?
C12G C5G C6G C9G 12(3) . . . . ?
O5G C5G C6G C9G 25.0(9) . . . . ?
