#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051853.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_7051853
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. 1.15(C4 H8 O). 0.85(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.
1.15(tetrahydrofuran). 0.85(diethyl ether) clathrate
;
_chemical_name_systematic
;
9,9'-(Biphenyl-4,4'-diyl)difluoren-9-ol. 1.15(tetrahydrofuran).
0.85(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                 100.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1157(3)
_cell_length_b                   15.2709(4)
_cell_length_c                   15.7497(4)
_cell_measurement_reflns_used    44119
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.02
_cell_volume                     3568.88(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0915
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14794
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         3.00
_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          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0518
_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)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4283
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           H1.1.15THF.0.85Et2O
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051853
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 0.60472(14) -0.06853(15) 0.31406(14) 0.0301(5) Uani 1 1 d . . .
H1 H 0.5824 -0.0177 0.2823 0.036 Uiso 1 1 calc R . .
C2 C 0.63949(15) -0.06394(16) 0.40230(15) 0.0366(6) Uani 1 1 d . . .
H2 H 0.6410 -0.0092 0.4312 0.044 Uiso 1 1 calc R . .
C3 C 0.67192(14) -0.13807(17) 0.44854(15) 0.0359(6) Uani 1 1 d . . .
H3 H 0.6958 -0.1333 0.5087 0.043 Uiso 1 1 calc R . .
C4 C 0.67012(13) -0.21895(16) 0.40861(14) 0.0305(5) Uani 1 1 d . . .
H4 H 0.6916 -0.2698 0.4408 0.037 Uiso 1 1 calc R . .
C5 C 0.64263(14) -0.38763(14) 0.27502(15) 0.0308(5) Uani 1 1 d . . .
H5 H 0.6721 -0.4076 0.3303 0.037 Uiso 1 1 calc R . .
C6 C 0.61832(15) -0.44607(15) 0.20728(16) 0.0369(6) Uani 1 1 d . . .
H6 H 0.6308 -0.5067 0.2164 0.044 Uiso 1 1 calc R . .
C7 C 0.57615(15) -0.41711(15) 0.12659(16) 0.0349(6) Uani 1 1 d . . .
H7 H 0.5592 -0.4581 0.0810 0.042 Uiso 1 1 calc R . .
C8 C 0.55811(13) -0.32784(14) 0.11115(14) 0.0279(5) Uani 1 1 d . . .
H8 H 0.5298 -0.3079 0.0555 0.034 Uiso 1 1 calc R . .
O9 O 0.47588(9) -0.14674(10) 0.15141(10) 0.0275(4) Uani 1 1 d . . .
C9 C 0.56855(12) -0.17068(13) 0.17886(13) 0.0214(5) Uani 1 1 d . . .
H9 H 0.4452(16) -0.1738(16) 0.1864(16) 0.048(7) Uiso 1 1 d . . .
C10 C 0.62245(12) -0.12307(13) 0.12006(13) 0.0207(4) Uani 1 1 d . . .
C11 C 0.58054(12) -0.08357(12) 0.04322(12) 0.0185(4) Uani 1 1 d . . .
H11 H 0.5169 -0.0871 0.0260 0.022 Uiso 1 1 calc R . .
C12 C 0.63015(12) -0.03920(12) -0.00847(12) 0.0183(4) Uani 1 1 d . . .
H12 H 0.5998 -0.0117 -0.0600 0.022 Uiso 1 1 calc R . .
C13 C 0.72441(12) -0.03397(12) 0.01370(12) 0.0175(4) Uani 1 1 d . . .
C14 C 0.76594(12) -0.07527(13) 0.08995(13) 0.0240(5) Uani 1 1 d . . .
H14 H 0.8298 -0.0740 0.1061 0.029 Uiso 1 1 calc R . .
C15 C 0.71622(13) -0.11800(14) 0.14261(14) 0.0251(5) Uani 1 1 d . . .
H15 H 0.7463 -0.1443 0.1949 0.030 Uiso 1 1 calc R . .
C16 C 0.77717(12) 0.01453(12) -0.04175(12) 0.0184(4) Uani 1 1 d . . .
C17 C 0.86397(13) -0.01053(13) -0.04875(14) 0.0247(5) Uani 1 1 d . . .
H17 H 0.8910 -0.0593 -0.0163 0.030 Uiso 1 1 calc R . .
C18 C 0.91207(13) 0.03420(13) -0.10211(14) 0.0248(5) Uani 1 1 d . . .
H18 H 0.9712 0.0155 -0.1057 0.030 Uiso 1 1 calc R . .
C19 C 0.87475(12) 0.10571(12) -0.15007(12) 0.0180(4) Uani 1 1 d . . .
C20 C 0.78789(12) 0.13119(13) -0.14352(13) 0.0214(5) Uani 1 1 d . . .
H20 H 0.7610 0.1799 -0.1761 0.026 Uiso 1 1 calc R . .
C21 C 0.73995(12) 0.08668(13) -0.09031(12) 0.0203(4) Uani 1 1 d . . .
H21 H 0.6809 0.1055 -0.0868 0.024 Uiso 1 1 calc R . .
O22 O 1.01747(8) 0.12880(9) -0.19015(9) 0.0229(3) Uani 1 1 d . . .
C22 C 0.92432(12) 0.15398(12) -0.21137(13) 0.0188(4) Uani 1 1 d . . .
H22 H 1.0493(15) 0.1601(15) -0.2242(15) 0.042(7) Uiso 1 1 d . . .
C23 C 0.87114(13) 0.05333(15) -0.34644(14) 0.0303(5) Uani 1 1 d . . .
H23 H 0.8865 0.0008 -0.3148 0.036 Uiso 1 1 calc R . .
C24 C 0.83437(15) 0.05143(17) -0.43515(15) 0.0381(6) Uani 1 1 d . . .
H24 H 0.8244 -0.0033 -0.4641 0.046 Uiso 1 1 calc R . .
C25 C 0.81248(15) 0.12785(17) -0.48107(15) 0.0384(6) Uani 1 1 d . . .
H25 H 0.7877 0.1249 -0.5412 0.046 Uiso 1 1 calc R . .
C26 C 0.82595(13) 0.20847(16) -0.44118(14) 0.0324(6) Uani 1 1 d . . .
H26 H 0.8112 0.2609 -0.4732 0.039 Uiso 1 1 calc R . .
C27 C 0.87079(14) 0.37564(14) -0.30675(16) 0.0317(5) Uani 1 1 d . . .
H27 H 0.8482 0.3981 -0.3629 0.038 Uiso 1 1 calc R . .
C28 C 0.89451(15) 0.43175(15) -0.23671(17) 0.0362(6) Uani 1 1 d . . .
H28 H 0.8886 0.4932 -0.2452 0.043 Uiso 1 1 calc R . .
C29 C 0.92677(14) 0.39895(14) -0.15460(16) 0.0335(6) Uani 1 1 d . . .
H29 H 0.9420 0.4383 -0.1073 0.040 Uiso 1 1 calc R . .
C30 C 0.93724(13) 0.30943(14) -0.14039(14) 0.0265(5) Uani 1 1 d . . .
H30 H 0.9596 0.2873 -0.0840 0.032 Uiso 1 1 calc R . .
C4A C 0.63613(12) -0.22422(14) 0.32026(13) 0.0232(5) Uani 1 1 d . . .
C5A C 0.62325(12) -0.29965(14) 0.26074(13) 0.0235(5) Uani 1 1 d . . .
C8A C 0.58225(12) -0.26977(13) 0.17841(13) 0.0217(5) Uani 1 1 d . . .
C23A C 0.88429(12) 0.13407(13) -0.30643(13) 0.0216(5) Uani 1 1 d . . .
C26A C 0.86159(12) 0.21125(14) -0.35287(13) 0.0239(5) Uani 1 1 d . . .
C27A C 0.88081(12) 0.28602(13) -0.29304(13) 0.0224(5) Uani 1 1 d . . .
C30A C 0.91443(12) 0.25326(13) -0.20989(13) 0.0206(5) Uani 1 1 d . . .
O1G O 0.38586(9) -0.23590(9) 0.26177(10) 0.0315(4) Uani 1 1 d . . .
C1G C 0.37267(15) -0.32844(15) 0.25317(15) 0.0349(6) Uani 1 1 d . . .
H1GA H 0.4093 -0.3529 0.2130 0.042 Uiso 1 1 calc R . .
H1GB H 0.3085 -0.3418 0.2303 0.042 Uiso 1 1 calc R . .
C2G C 0.40141(19) -0.36689(17) 0.34161(17) 0.0506(7) Uani 1 1 d . . .
H2GA H 0.3658 -0.4199 0.3488 0.061 Uiso 1 1 calc R . .
H2GB H 0.4662 -0.3824 0.3527 0.061 Uiso 1 1 calc R . .
C3G C 0.3835(2) -0.29636(18) 0.39958(17) 0.0550(8) Uani 1 1 d . . .
H3GA H 0.4275 -0.2982 0.4548 0.066 Uiso 1 1 calc R . .
H3GB H 0.3220 -0.3020 0.4121 0.066 Uiso 1 1 calc R . .
C4G C 0.39273(15) -0.21157(16) 0.35148(15) 0.0367(6) Uani 1 1 d . . .
H4GA H 0.3442 -0.1701 0.3581 0.044 Uiso 1 1 calc R . .
H4GB H 0.4516 -0.1836 0.3739 0.044 Uiso 1 1 calc R . .
O5G O 1.11835(9) 0.23171(10) -0.28702(9) 0.0311(4) Uani 1 1 d . . .
C6G C 1.12761(16) 0.31995(16) -0.25108(16) 0.0257(6) Uiso 0.85 1 d P . .
H6GA H 1.0679 0.3486 -0.2591 0.031 Uiso 1 1 calc R . .
H6GB H 1.1671 0.3554 -0.2811 0.031 Uiso 1 1 calc R . .
C7G C 1.16777(16) 0.31391(18) -0.15664(16) 0.0325(6) Uiso 0.85 1 d P . .
H7GA H 1.1327 0.2727 -0.1287 0.049 Uiso 1 1 calc R . .
H7GB H 1.1667 0.3718 -0.1300 0.049 Uiso 1 1 calc R . .
H7GC H 1.2302 0.2933 -0.1495 0.049 Uiso 1 1 calc R . .
C8G C 1.09697(17) 0.2350(2) -0.37934(19) 0.0288(6) Uiso 0.85 1 d P . .
C9G C 1.09099(19) 0.1415(2) -0.4115(2) 0.0320(7) Uiso 0.85 1 d P . .
H9GA H 1.1479 0.1113 -0.3894 0.048 Uiso 1 1 calc R . .
H9GB H 1.0795 0.1412 -0.4749 0.048 Uiso 1 1 calc R . .
H9GC H 1.0417 0.1114 -0.3911 0.048 Uiso 1 1 calc R . .
C10G C 1.1294(14) 0.1462(14) -0.3460(15) 0.067(6) Uiso 0.15 1 d P . .
C11G C 1.0818(14) 0.1846(18) -0.4177(15) 0.060(6) Uiso 0.15 1 d P . .
C12G C 1.0708(15) 0.2735(16) -0.4205(17) 0.075(6) Uiso 0.15 1 d P . .
C13G C 1.1154(18) 0.296(2) -0.342(2) 0.099(8) Uiso 0.15 1 d P . .
C1A C 0.60353(12) -0.14897(14) 0.27382(13) 0.0234(5) Uani 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 0.0033 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 118.2(2) . . ?
C3 C2 C1 120.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C3 C4 C4A 118.5(2) . . ?
C5A C5 C6 118.9(2) . . ?
C7 C6 C5 120.7(2) . . ?
C6 C7 C8 120.7(2) . . ?
C8A C8 C7 118.6(2) . . ?
O9 C9 C1A 112.14(15) . . ?
O9 C9 C8A 112.15(15) . . ?
C1A C9 C8A 101.42(16) . . ?
O9 C9 C10 107.41(15) . . ?
C1A C9 C10 111.44(15) . . ?
C8A C9 C10 112.33(15) . . ?
C11 C10 C15 117.96(17) . . ?
C11 C10 C9 121.74(16) . . ?
C15 C10 C9 120.31(17) . . ?
C12 C11 C10 121.04(17) . . ?
C11 C12 C13 121.30(18) . . ?
C14 C13 C12 117.23(17) . . ?
C14 C13 C16 121.79(16) . . ?
C12 C13 C16 120.98(17) . . ?
C15 C14 C13 121.48(17) . . ?
C14 C15 C10 120.97(19) . . ?
C17 C16 C21 117.46(17) . . ?
C17 C16 C13 121.92(17) . . ?
C21 C16 C13 120.61(16) . . ?
C18 C17 C16 121.49(18) . . ?
C19 C18 C17 120.74(17) . . ?
C18 C19 C20 118.16(17) . . ?
C18 C19 C22 121.97(16) . . ?
C20 C19 C22 119.83(17) . . ?
C21 C20 C19 121.13(18) . . ?
C20 C21 C16 121.03(17) . . ?
O22 C22 C19 107.60(15) . . ?
O22 C22 C30A 110.95(15) . . ?
C19 C22 C30A 114.25(15) . . ?
O22 C22 C23A 111.15(15) . . ?
C19 C22 C23A 111.90(15) . . ?
C30A C22 C23A 100.98(15) . . ?
C23A C23 C24 117.9(2) . . ?
C25 C24 C23 121.0(2) . . ?
C26 C25 C24 121.1(2) . . ?
C25 C26 C26A 118.5(2) . . ?
C28 C27 C27A 118.7(2) . . ?
C29 C28 C27 120.7(2) . . ?
C28 C29 C30 121.0(2) . . ?
C30A C30 C29 118.7(2) . . ?
C4 C4A C1A 120.1(2) . . ?
C4 C4A C5A 131.3(2) . . ?
C1A C4A C5A 108.56(18) . . ?
C5 C5A C8A 120.6(2) . . ?
C5 C5A C4A 131.05(19) . . ?
C8A C5A C4A 108.37(18) . . ?
C8 C8A C5A 120.50(19) . . ?
C8 C8A C9 128.73(19) . . ?
C5A C8A C9 110.75(18) . . ?
C23 C23A C26A 121.0(2) . . ?
C23 C23A C22 128.13(19) . . ?
C26A C23A C22 110.86(17) . . ?
C26 C26A C23A 120.5(2) . . ?
C26 C26A C27A 130.8(2) . . ?
C23A C26A C27A 108.69(18) . . ?
C27 C27A C30A 120.4(2) . . ?
C27 C27A C26A 131.4(2) . . ?
C30A C27A C26A 108.22(17) . . ?
C30 C30A C27A 120.62(19) . . ?
C30 C30A C22 128.26(18) . . ?
C27A C30A C22 111.07(17) . . ?
C1G O1G C4G 109.23(16) . . ?
O1G C1G C2G 106.79(19) . . ?
C3G C2G C1G 103.6(2) . . ?
C2G C3G C4G 105.6(2) . . ?
O1G C4G C3G 105.77(19) . . ?
C13G O5G C8G 47.3(13) . . ?
C13G O5G C6G 63.5(14) . . ?
C8G O5G C6G 110.40(18) . . ?
C13G O5G C10G 102.4(15) . . ?
C8G O5G C10G 58.4(8) . . ?
C6G O5G C10G 161.7(7) . . ?
O5G C6G C7G 108.61(19) . . ?
O5G C8G C9G 107.2(2) . . ?
C11G C10G O5G 91.8(17) . . ?
C10G C11G C12G 120(3) . . ?
C13G C12G C11G 101(2) . . ?
O5G C13G C12G 112(3) . . ?
C1 C1A C4A 121.2(2) . . ?
C1 C1A C9 127.97(19) . . ?
C4A C1A C9 110.84(18) . . ?
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 1.381(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.384(3) . ?
C4 C4A 1.391(3) . ?
C5 C5A 1.384(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.381(3) . ?
C7 C8 1.402(3) . ?
C8 C8A 1.376(3) . ?
O9 C9 1.433(2) . ?
C9 C1A 1.525(3) . ?
C9 C8A 1.527(3) . ?
C9 C10 1.529(3) . ?
C10 C11 1.392(3) . ?
C10 C15 1.396(3) . ?
C11 C12 1.384(2) . ?
C12 C13 1.403(2) . ?
C13 C14 1.395(3) . ?
C13 C16 1.487(3) . ?
C14 C15 1.384(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.392(3) . ?
C19 C22 1.521(3) . ?
C20 C21 1.386(3) . ?
O22 C22 1.436(2) . ?
C22 C30A 1.524(3) . ?
C22 C23A 1.534(3) . ?
C23 C23A 1.382(3) . ?
C23 C24 1.402(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.379(3) . ?
C26 C26A 1.393(3) . ?
C27 C28 1.389(3) . ?
C27 C27A 1.389(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.389(3) . ?
C30 C30A 1.382(3) . ?
C4A C1A 1.400(3) . ?
C4A C5A 1.474(3) . ?
C5A C8A 1.403(3) . ?
C23A C26A 1.395(3) . ?
C26A C27A 1.474(3) . ?
C27A C30A 1.403(3) . ?
O1G C1G 1.430(3) . ?
O1G C4G 1.445(3) . ?
C1G C2G 1.498(3) . ?
C2G C3G 1.470(4) . ?
C3G C4G 1.520(3) . ?
O5G C13G 1.31(3) . ?
O5G C8G 1.429(3) . ?
O5G C6G 1.458(3) . ?
O5G C10G 1.63(2) . ?
C6G C7G 1.498(3) . ?
C8G C9G 1.512(4) . ?
C10G C11G 1.35(3) . ?
C11G C12G 1.37(3) . ?
C12G C13G 1.33(4) . ?
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 H9 O1G 0.89(3) 1.88(3) 2.762(2) 177(2) .
O22 H22 O5G 0.92(2) 1.91(2) 2.830(2) 175(2) .
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 -0.1(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C4A 0.9(3) . . . . ?
C5A C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C8A -0.8(3) . . . . ?
O9 C9 C10 C11 -14.1(3) . . . . ?
C1A C9 C10 C11 -137.28(19) . . . . ?
C8A C9 C10 C11 109.7(2) . . . . ?
O9 C9 C10 C15 165.80(18) . . . . ?
C1A C9 C10 C15 42.6(2) . . . . ?
C8A C9 C10 C15 -70.4(2) . . . . ?
C15 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C12 178.70(18) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C16 -179.42(17) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C16 C13 C14 C15 177.98(19) . . . . ?
C13 C14 C15 C10 1.5(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C9 C10 C15 C14 179.87(19) . . . . ?
C14 C13 C16 C17 32.1(3) . . . . ?
C12 C13 C16 C17 -148.6(2) . . . . ?
C14 C13 C16 C21 -149.1(2) . . . . ?
C12 C13 C16 C21 30.2(3) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
C13 C16 C17 C18 178.69(19) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C19 C22 -177.81(18) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C22 C19 C20 C21 177.91(18) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C13 C16 C21 C20 -178.66(18) . . . . ?
C18 C19 C22 O22 -16.0(2) . . . . ?
C20 C19 C22 O22 166.47(17) . . . . ?
C18 C19 C22 C30A -139.64(19) . . . . ?
C20 C19 C22 C30A 42.8(2) . . . . ?
C18 C19 C22 C23A 106.4(2) . . . . ?
C20 C19 C22 C23A -71.2(2) . . . . ?
C23A C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C26A -0.6(3) . . . . ?
C27A C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C30A -0.3(3) . . . . ?
C3 C4 C4A C1A -0.9(3) . . . . ?
C3 C4 C4A C5A -178.18(18) . . . . ?
C6 C5 C5A C8A -2.0(3) . . . . ?
C6 C5 C5A C4A 176.23(18) . . . . ?
C4 C4A C5A C5 -1.2(3) . . . . ?
C1A C4A C5A C5 -178.77(19) . . . . ?
C4 C4A C5A C8A 177.17(18) . . . . ?
C1A C4A C5A C8A -0.4(2) . . . . ?
C7 C8 C8A C5A -0.6(3) . . . . ?
C7 C8 C8A C9 -178.72(17) . . . . ?
C5 C5A C8A C8 2.0(3) . . . . ?
C4A C5A C8A C8 -176.56(15) . . . . ?
C5 C5A C8A C9 -179.54(16) . . . . ?
C4A C5A C8A C9 1.88(19) . . . . ?
O9 C9 C8A C8 56.0(2) . . . . ?
C1A C9 C8A C8 175.81(17) . . . . ?
C10 C9 C8A C8 -65.1(2) . . . . ?
O9 C9 C8A C5A -122.30(17) . . . . ?
C1A C9 C8A C5A -2.47(18) . . . . ?
C10 C9 C8A C5A 116.61(17) . . . . ?
C24 C23 C23A C26A 0.1(3) . . . . ?
C24 C23 C23A C22 -179.02(17) . . . . ?
O22 C22 C23A C23 65.3(2) . . . . ?
C19 C22 C23A C23 -55.0(2) . . . . ?
C30A C22 C23A C23 -176.92(17) . . . . ?
O22 C22 C23A C26A -113.83(17) . . . . ?
C19 C22 C23A C26A 125.85(16) . . . . ?
C30A C22 C23A C26A 3.92(18) . . . . ?
C25 C26 C26A C23A 1.0(3) . . . . ?
C25 C26 C26A C27A -178.10(18) . . . . ?
C23 C23A C26A C26 -0.7(3) . . . . ?
C22 C23A C26A C26 178.51(16) . . . . ?
C23 C23A C26A C27A 178.52(16) . . . . ?
C22 C23A C26A C27A -2.25(19) . . . . ?
C28 C27 C27A C30A -0.1(3) . . . . ?
C28 C27 C27A C26A 179.69(18) . . . . ?
C26 C26A C27A C27 -1.3(3) . . . . ?
C23A C26A C27A C27 179.57(18) . . . . ?
C26 C26A C27A C30A 178.52(18) . . . . ?
C23A C26A C27A C30A -0.62(19) . . . . ?
C29 C30 C30A C27A -0.4(3) . . . . ?
C29 C30 C30A C22 176.62(17) . . . . ?
C27 C27A C30A C30 0.6(3) . . . . ?
C26A C27A C30A C30 -179.24(15) . . . . ?
C27 C27A C30A C22 -176.90(16) . . . . ?
C26A C27A C30A C22 3.27(19) . . . . ?
O22 C22 C30A C30 -63.7(2) . . . . ?
C19 C22 C30A C30 58.2(2) . . . . ?
C23A C22 C30A C30 178.43(17) . . . . ?
O22 C22 C30A C27A 113.58(17) . . . . ?
C19 C22 C30A C27A -124.59(17) . . . . ?
C23A C22 C30A C27A -4.31(18) . . . . ?
C4G O1G C1G C2G -18.4(2) . . . . ?
O1G C1G C2G C3G 29.2(3) . . . . ?
C1G C2G C3G C4G -28.5(3) . . . . ?
C1G O1G C4G C3G 0.4(2) . . . . ?
C2G C3G C4G O1G 18.1(3) . . . . ?
C13G O5G C6G C7G -161.9(13) . . . . ?
C8G O5G C6G C7G -168.77(18) . . . . ?
C10G O5G C6G C7G -120(3) . . . . ?
C13G O5G C8G C9G 170.2(16) . . . . ?
C6G O5G C8G C9G 178.52(18) . . . . ?
C10G O5G C8G C9G 14.7(8) . . . . ?
C13G O5G C10G C11G -31.2(18) . . . . ?
C8G O5G C10G C11G -13.0(10) . . . . ?
C6G O5G C10G C11G -69(3) . . . . ?
O5G C10G C11G C12G 19(2) . . . . ?
C10G C11G C12G C13G 0(3) . . . . ?
C8G O5G C13G C12G 15.8(13) . . . . ?
C6G O5G C13G C12G -155(2) . . . . ?
C10G O5G C13G C12G 37(2) . . . . ?
C11G C12G C13G O5G -25(3) . . . . ?
C2 C1 C1A C4A 0.2(3) . . . . ?
C2 C1 C1A C9 179.51(17) . . . . ?
C4 C4A C1A C1 0.3(3) . . . . ?
C5A C4A C1A C1 178.19(16) . . . . ?
C4 C4A C1A C9 -179.14(15) . . . . ?
C5A C4A C1A C9 -1.3(2) . . . . ?
O9 C9 C1A C1 -57.3(2) . . . . ?
C8A C9 C1A C1 -177.17(18) . . . . ?
C10 C9 C1A C1 63.1(2) . . . . ?
O9 C9 C1A C4A 122.06(17) . . . . ?
C8A C9 C1A C4A 2.23(18) . . . . ?
C10 C9 C1A C4A -117.49(17) . . . . ?
