#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150367.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_7150367
loop_
_publ_author_name
'Caira, Mino R.'
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
'Ripmeester, John A.'
'Weber, Edwin'
_publ_section_title
;
 Inclusion by a fluorenyl host with volatile guests: structures,
 thermal stability and kinetics.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2299
_journal_page_last               2304
_journal_paper_doi               10.1039/b400721b
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C38 H26 O2. 4(C4 H9 N O)'
_chemical_formula_sum            'C54 H62 N4 O6'
_chemical_formula_weight         863.08
_chemical_melting_point          '315.3 (host)'
_chemical_name_common
;9,9'-(Biphenyl-4,4'-diyl)bis(fluoren-9-ol). 4(N,N-
dimethylacetamide) clathrate
;
_chemical_name_systematic
;
9,9'-(Biphenyl-4,4'-diyl)bis(fluoren-9-ol). 4(N,N-dimethylacetamide) 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                108.2550(10)
_cell_angle_beta                 91.5240(10)
_cell_angle_gamma                109.2840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.29610(10)
_cell_length_b                   14.9893(2)
_cell_length_c                   17.8825(3)
_cell_measurement_reflns_used    39845
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2447.71(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11071
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1359P)²+0.9795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2990
_reflns_number_gt                5786
_reflns_number_total             11071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400721b.txt
_cod_data_source_block           c:_H.4DMA
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150367
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
C2 C 1.4115(4) 0.7355(4) -0.0867(3) 0.0913(12) Uani 1 1 d . . .
H2 H 1.4649 0.7492 -0.0389 0.110 Uiso 1 1 calc R . .
C3 C 1.4241(4) 0.6671(4) -0.1537(3) 0.0931(13) Uani 1 1 d . . .
H3 H 1.4862 0.6346 -0.1514 0.112 Uiso 1 1 calc R . .
C4 C 1.3457(4) 0.6448(3) -0.2259(2) 0.0769(10) Uani 1 1 d . . .
H4 H 1.3543 0.5976 -0.2719 0.092 Uiso 1 1 calc R . .
C5 C 1.1322(4) 0.6271(3) -0.3730(2) 0.0799(10) Uani 1 1 d . . .
H5 H 1.1802 0.5837 -0.3920 0.096 Uiso 1 1 calc R . .
C6 C 1.0352(5) 0.6330(4) -0.4234(2) 0.0998(14) Uani 1 1 d . . .
H6 H 1.0175 0.5938 -0.4770 0.120 Uiso 1 1 calc R . .
C7 C 0.9646(4) 0.6964(4) -0.3951(3) 0.0984(14) Uani 1 1 d . . .
H7 H 0.8985 0.6993 -0.4299 0.118 Uiso 1 1 calc R . .
C8 C 0.9895(4) 0.7569(3) -0.3153(2) 0.0775(10) Uani 1 1 d . . .
H8 H 0.9409 0.8000 -0.2967 0.093 Uiso 1 1 calc R . .
O9 O 1.1984(2) 0.91598(14) -0.16070(14) 0.0718(7) Uani 1 1 d . . .
H9 H 1.2660 0.9275 -0.1842 0.086 Uiso 1 1 calc R . .
C9 C 1.1368(3) 0.8104(2) -0.17657(17) 0.0512(7) Uani 1 1 d . . .
C10 C 1.0224(3) 0.79531(19) -0.12435(16) 0.0475(6) Uani 1 1 d . . .
C11 C 0.9162(3) 0.7026(2) -0.14165(18) 0.0556(7) Uani 1 1 d . . .
H11 H 0.9106 0.6505 -0.1881 0.067 Uiso 1 1 calc R . .
C12 C 0.8193(3) 0.6868(2) -0.09119(17) 0.0528(7) Uani 1 1 d . . .
H12 H 0.7500 0.6237 -0.1040 0.063 Uiso 1 1 calc R . .
C13 C 0.8221(3) 0.76309(19) -0.02101(16) 0.0442(6) Uani 1 1 d . . .
C14 C 0.9274(3) 0.85582(19) -0.00506(17) 0.0499(7) Uani 1 1 d . . .
H14 H 0.9321 0.9086 0.0407 0.060 Uiso 1 1 calc R . .
C15 C 1.0261(3) 0.87166(19) -0.05575(17) 0.0522(7) Uani 1 1 d . . .
H15 H 1.0955 0.9346 -0.0432 0.063 Uiso 1 1 calc R . .
C16 C 0.7201(2) 0.74428(18) 0.03424(16) 0.0438(6) Uani 1 1 d . . .
C17 C 0.6539(3) 0.6488(2) 0.03656(19) 0.0589(8) Uani 1 1 d . . .
H17 H 0.6772 0.5958 0.0045 0.071 Uiso 1 1 calc R . .
C18 C 0.5531(3) 0.6301(2) 0.08572(19) 0.0590(8) Uani 1 1 d . . .
H18 H 0.5101 0.5649 0.0858 0.071 Uiso 1 1 calc R . .
C19 C 0.5161(3) 0.70671(19) 0.13420(16) 0.0459(6) Uani 1 1 d . . .
C20 C 0.5863(3) 0.8033(2) 0.13472(17) 0.0513(7) Uani 1 1 d . . .
H20 H 0.5662 0.8566 0.1689 0.062 Uiso 1 1 calc R . .
C21 C 0.6851(3) 0.8221(2) 0.08585(16) 0.0494(6) Uani 1 1 d . . .
H21 H 0.7296 0.8877 0.0871 0.059 Uiso 1 1 calc R . .
O22 O 0.3455(2) 0.58131(14) 0.16977(12) 0.0599(5) Uani 1 1 d . . .
H22 H 0.2822 0.5683 0.1960 0.072 Uiso 1 1 calc R . .
C22 C 0.3984(3) 0.6865(2) 0.18396(17) 0.0482(6) Uani 1 1 d . . .
C23 C 0.2087(3) 0.6960(2) 0.08978(19) 0.0610(8) Uani 1 1 d . . .
H23 H 0.2237 0.6502 0.0452 0.073 Uiso 1 1 calc R . .
C24 C 0.1087(4) 0.7373(3) 0.0839(2) 0.0743(10) Uani 1 1 d . . .
H24 H 0.0557 0.7190 0.0349 0.089 Uiso 1 1 calc R . .
C25 C 0.0870(4) 0.8054(3) 0.1500(2) 0.0773(10) Uani 1 1 d . . .
H25 H 0.0185 0.8318 0.1452 0.093 Uiso 1 1 calc R . .
C26 C 0.1652(3) 0.8350(3) 0.2230(2) 0.0687(9) Uani 1 1 d . . .
H26 H 0.1509 0.8816 0.2673 0.082 Uiso 1 1 calc R . .
C27 C 0.3803(4) 0.8684(3) 0.37676(19) 0.0725(9) Uani 1 1 d . . .
H27 H 0.3269 0.9084 0.3936 0.087 Uiso 1 1 calc R . .
C28 C 0.4795(5) 0.8674(3) 0.4301(2) 0.0838(11) Uani 1 1 d . . .
H28 H 0.4921 0.9065 0.4835 0.101 Uiso 1 1 calc R . .
C29 C 0.5590(4) 0.8096(3) 0.4050(2) 0.0824(11) Uani 1 1 d . . .
H29 H 0.6263 0.8111 0.4415 0.099 Uiso 1 1 calc R . .
C30 C 0.5411(3) 0.7487(3) 0.3259(2) 0.0672(9) Uani 1 1 d . . .
H30 H 0.5949 0.7090 0.3094 0.081 Uiso 1 1 calc R . .
C1A C 1.2429(3) 0.7655(2) -0.15920(17) 0.0504(7) Uani 1 1 d . . .
C4A C 1.2544(3) 0.6945(2) -0.22784(17) 0.0542(7) Uani 1 1 d . . .
C5A C 1.1575(3) 0.6859(2) -0.29413(17) 0.0553(7) Uani 1 1 d . . .
C8A C 1.0872(3) 0.7515(2) -0.26490(18) 0.0544(7) Uani 1 1 d . . .
C23A C 0.2857(3) 0.7238(2) 0.16286(16) 0.0477(6) Uani 1 1 d . . .
C26A C 0.2656(3) 0.7938(2) 0.22915(17) 0.0515(7) Uani 1 1 d . . .
C27A C 0.3628(3) 0.8086(2) 0.29792(17) 0.0536(7) Uani 1 1 d . . .
C30A C 0.4420(3) 0.7486(2) 0.27262(16) 0.0499(7) Uani 1 1 d . . .
O1G O 1.4341(3) 0.9590(2) -0.2290(2) 0.1003(9) Uani 1 1 d . . .
N1G N 1.6199(5) 0.9283(4) -0.1919(4) 0.149(2) Uani 1 1 d D . .
C1G C 1.5272(6) 0.9270(4) -0.2363(5) 0.149(3) Uani 1 1 d D . .
C2G C 1.5399(7) 0.8610(5) -0.3265(3) 0.167(3) Uani 1 1 d D . .
C3G C 1.6018(7) 1.0013(5) -0.1039(3) 0.165(3) Uani 1 1 d D . .
C4G C 1.7340(6) 0.8928(6) -0.1969(5) 0.177(3) Uani 1 1 d D . .
O11G O 0.1098(2) 0.54116(18) 0.24152(16) 0.0791(7) Uani 1 1 d . . .
N11G N -0.0682(5) 0.5906(4) 0.2461(5) 0.177(3) Uani 1 1 d D . .
C11G C 0.0058(5) 0.5513(4) 0.2178(5) 0.141(3) Uani 1 1 d D . .
C12G C -0.0589(5) 0.4923(4) 0.1213(3) 0.1121(16) Uani 1 1 d D . .
C13G C -0.0024(7) 0.6456(5) 0.3427(3) 0.144(2) Uani 1 1 d D . .
C14G C -0.1886(5) 0.6099(5) 0.2206(5) 0.144(2) Uani 1 1 d D . .
O21G O 0.1188(4) 1.0380(4) 0.3871(3) 0.1618(17) Uani 1 1 d . . .
N21G N -0.0855(6) 1.0402(5) 0.3865(5) 0.189(3) Uani 1 1 d D . .
C21G C 0.0198(10) 1.0628(7) 0.4162(7) 0.220(6) Uani 1 1 d D . .
C22G C 0.0424(8) 1.1360(5) 0.5086(3) 0.150(3) Uani 1 1 d D . .
C23G C -0.1136(7) 0.9612(4) 0.2922(3) 0.132(2) Uani 1 1 d D . .
C24G C -0.2081(6) 1.0687(5) 0.4108(5) 0.163(3) Uani 1 1 d D . .
O31G O 0.6349(4) 0.5471(3) 0.3993(3) 0.1433(15) Uani 1 1 d . . .
N31G N 0.4257(5) 0.5483(4) 0.4016(4) 0.141(2) Uani 1 1 d D . .
C31G C 0.5439(7) 0.5764(5) 0.4349(5) 0.157(3) Uani 1 1 d D . .
C33G C 0.3884(5) 0.4710(4) 0.3124(3) 0.1050(15) Uani 1 1 d D . .
C34G C 0.3104(5) 0.5806(5) 0.4345(4) 0.132(2) Uani 1 1 d D . .
C1 C 1.3201(3) 0.7855(3) -0.0882(2) 0.0712(9) Uani 1 1 d . . .
H1 H 1.3112 0.8319 -0.0418 0.085 Uiso 1 1 calc R . .
C32G C 0.5727(7) 0.6484(4) 0.5229(3) 0.1258(19) Uani 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'
N N 0.0061 0.0033 '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
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 120.9(3) . . ?
C3 C4 C4A 118.4(3) . . ?
C6 C5 C5A 119.1(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 121.4(4) . . ?
C8A C8 C7 118.5(4) . . ?
O9 C9 C10 106.8(2) . . ?
O9 C9 C8A 112.3(2) . . ?
C10 C9 C8A 114.1(2) . . ?
O9 C9 C1A 112.1(2) . . ?
C10 C9 C1A 110.7(2) . . ?
C8A C9 C1A 101.0(2) . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 C9 120.9(2) . . ?
C11 C10 C9 121.1(2) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 121.7(3) . . ?
C14 C13 C12 116.6(2) . . ?
C14 C13 C16 122.1(2) . . ?
C12 C13 C16 121.3(2) . . ?
C15 C14 C13 121.6(2) . . ?
C10 C15 C14 121.0(2) . . ?
C17 C16 C21 117.0(2) . . ?
C17 C16 C13 121.4(2) . . ?
C21 C16 C13 121.6(2) . . ?
C16 C17 C18 121.6(2) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C22 121.7(2) . . ?
C20 C19 C22 120.5(2) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 C16 121.2(2) . . ?
O22 C22 C19 107.3(2) . . ?
O22 C22 C23A 111.9(2) . . ?
C19 C22 C23A 110.8(2) . . ?
O22 C22 C30A 112.4(2) . . ?
C19 C22 C30A 113.5(2) . . ?
C23A C22 C30A 100.8(2) . . ?
C23A C23 C24 118.9(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 121.1(3) . . ?
C25 C26 C26A 118.6(3) . . ?
C28 C27 C27A 118.4(3) . . ?
C29 C28 C27 120.6(3) . . ?
C28 C29 C30 121.3(3) . . ?
C30A C30 C29 118.5(3) . . ?
C1 C1A C4A 120.1(3) . . ?
C1 C1A C9 129.1(3) . . ?
C4A C1A C9 110.8(2) . . ?
C1A C4A C4 120.5(3) . . ?
C1A C4A C5A 108.7(2) . . ?
C4 C4A C5A 130.8(3) . . ?
C5 C5A C8A 121.1(3) . . ?
C5 C5A C4A 130.5(3) . . ?
C8A C5A C4A 108.4(2) . . ?
C8 C8A C5A 119.6(3) . . ?
C8 C8A C9 129.3(3) . . ?
C5A C8A C9 111.1(2) . . ?
C23 C23A C26A 120.6(3) . . ?
C23 C23A C22 128.1(3) . . ?
C26A C23A C22 111.3(2) . . ?
C26 C26A C23A 120.4(3) . . ?
C26 C26A C27A 131.5(3) . . ?
C23A C26A C27A 108.1(2) . . ?
C27 C27A C30A 121.0(3) . . ?
C27 C27A C26A 130.1(3) . . ?
C30A C27A C26A 108.8(2) . . ?
C30 C30A C27A 120.2(3) . . ?
C30 C30A C22 128.9(3) . . ?
C27A C30A C22 110.8(2) . . ?
C1G N1G C4G 138.6(7) . . ?
C1G N1G C3G 102.3(6) . . ?
C4G N1G C3G 118.9(6) . . ?
N1G C1G O1G 136.0(8) . . ?
N1G C1G C2G 106.6(6) . . ?
O1G C1G C2G 117.4(7) . . ?
C11G N11G C14G 138.2(8) . . ?
C11G N11G C13G 105.0(6) . . ?
C14G N11G C13G 116.6(6) . . ?
N11G C11G O11G 135.8(8) . . ?
N11G C11G C12G 106.6(6) . . ?
O11G C11G C12G 117.5(5) . . ?
C21G N21G C24G 133.3(11) . . ?
C21G N21G C23G 113.3(9) . . ?
C24G N21G C23G 113.2(6) . . ?
N21G C21G O21G 127.5(12) . . ?
N21G C21G C22G 112.3(10) . . ?
O21G C21G C22G 120.3(8) . . ?
C31G N31G C34G 126.9(7) . . ?
C31G N31G C33G 117.7(6) . . ?
C34G N31G C33G 115.4(5) . . ?
N31G C31G O31G 121.1(8) . . ?
N31G C31G C32G 115.4(7) . . ?
O31G C31G C32G 123.5(7) . . ?
C1A C1 C2 119.0(3) . . ?
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
C2 C3 1.353(6) . ?
C2 C1 1.388(5) . ?
C3 C4 1.387(5) . ?
C4 C4A 1.384(4) . ?
C5 C6 1.370(6) . ?
C5 C5A 1.373(4) . ?
C6 C7 1.364(6) . ?
C7 C8 1.393(6) . ?
C8 C8A 1.373(4) . ?
O9 C9 1.426(3) . ?
C9 C10 1.524(4) . ?
C9 C8A 1.523(4) . ?
C9 C1A 1.531(4) . ?
C10 C15 1.380(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.400(4) . ?
C13 C14 1.389(4) . ?
C13 C16 1.481(4) . ?
C14 C15 1.391(4) . ?
C16 C17 1.381(4) . ?
C16 C21 1.401(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.385(4) . ?
C19 C22 1.528(4) . ?
C20 C21 1.375(4) . ?
O22 C22 1.422(3) . ?
C22 C23A 1.529(4) . ?
C22 C30A 1.531(4) . ?
C23 C23A 1.377(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.378(5) . ?
C25 C26 1.377(5) . ?
C26 C26A 1.384(4) . ?
C27 C28 1.386(5) . ?
C27 C27A 1.383(4) . ?
C28 C29 1.366(6) . ?
C29 C30 1.390(5) . ?
C30 C30A 1.377(4) . ?
C1A C1 1.373(4) . ?
C1A C4A 1.388(4) . ?
C4A C5A 1.475(4) . ?
C5A C8A 1.390(4) . ?
C23A C26A 1.389(4) . ?
C26A C27A 1.477(4) . ?
C27A C30A 1.388(4) . ?
O1G C1G 1.198(6) . ?
N1G C1G 1.218(7) . ?
N1G C4G 1.435(7) . ?
N1G C3G 1.666(7) . ?
C1G C2G 1.641(8) . ?
O11G C11G 1.213(6) . ?
N11G C11G 1.147(6) . ?
N11G C14G 1.456(6) . ?
N11G C13G 1.673(8) . ?
C11G C12G 1.674(8) . ?
O21G C21G 1.267(10) . ?
N21G C21G 1.089(9) . ?
N21G C24G 1.495(7) . ?
N21G C23G 1.681(9) . ?
C21G C22G 1.631(12) . ?
O31G C31G 1.266(7) . ?
N31G C31G 1.216(7) . ?
N31G C34G 1.493(6) . ?
N31G C33G 1.597(7) . ?
C31G C32G 1.559(9) . ?
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 0.82 1.91 2.723(3) 174.4 .
O22 H22 O11G 0.82 1.95 2.754(3) 168.1 .
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
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C4A 0.3(6) . . . . ?
C5A C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C8A -0.1(6) . . . . ?
O9 C9 C10 C15 -23.5(4) . . . . ?
C8A C9 C10 C15 -148.1(3) . . . . ?
C1A C9 C10 C15 98.8(3) . . . . ?
O9 C9 C10 C11 160.5(3) . . . . ?
C8A C9 C10 C11 35.9(4) . . . . ?
C1A C9 C10 C11 -77.2(3) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C9 C10 C11 C12 174.9(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C11 C12 C13 C16 -177.9(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C16 C13 C14 C15 177.4(2) . . . . ?
C11 C10 C15 C14 0.8(4) . . . . ?
C9 C10 C15 C14 -175.3(2) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C14 C13 C16 C17 -153.9(3) . . . . ?
C12 C13 C16 C17 24.2(4) . . . . ?
C14 C13 C16 C21 26.8(4) . . . . ?
C12 C13 C16 C21 -155.1(3) . . . . ?
C21 C16 C17 C18 2.4(4) . . . . ?
C13 C16 C17 C18 -176.9(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
C17 C18 C19 C22 175.5(3) . . . . ?
C18 C19 C20 C21 3.1(4) . . . . ?
C22 C19 C20 C21 -174.9(2) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C17 C16 C21 C20 -1.9(4) . . . . ?
C13 C16 C21 C20 177.5(2) . . . . ?
C18 C19 C22 O22 0.8(3) . . . . ?
C20 C19 C22 O22 178.8(2) . . . . ?
C18 C19 C22 C23A -121.7(3) . . . . ?
C20 C19 C22 C23A 56.3(3) . . . . ?
C18 C19 C22 C30A 125.7(3) . . . . ?
C20 C19 C22 C30A -56.4(3) . . . . ?
C23A C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C25 C26 C26A -0.8(5) . . . . ?
C27A C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C30 -1.4(6) . . . . ?
C28 C29 C30 C30A 0.8(5) . . . . ?
O9 C9 C1A C1 62.9(4) . . . . ?
C10 C9 C1A C1 -56.2(4) . . . . ?
C8A C9 C1A C1 -177.3(3) . . . . ?
O9 C9 C1A C4A -118.2(3) . . . . ?
C10 C9 C1A C4A 122.8(3) . . . . ?
C8A C9 C1A C4A 1.6(3) . . . . ?
C1 C1A C4A C4 -1.4(4) . . . . ?
C9 C1A C4A C4 179.5(3) . . . . ?
C1 C1A C4A C5A 178.2(3) . . . . ?
C9 C1A C4A C5A -0.9(3) . . . . ?
C3 C4 C4A C1A 0.6(5) . . . . ?
C3 C4 C4A C5A -179.0(3) . . . . ?
C6 C5 C5A C8A -0.4(5) . . . . ?
C6 C5 C5A C4A 180.0(3) . . . . ?
C1A C4A C5A C5 179.3(3) . . . . ?
C4 C4A C5A C5 -1.1(6) . . . . ?
C1A C4A C5A C8A -0.4(3) . . . . ?
C4 C4A C5A C8A 179.2(3) . . . . ?
C7 C8 C8A C5A -0.5(5) . . . . ?
C7 C8 C8A C9 178.3(3) . . . . ?
C5 C5A C8A C8 0.8(5) . . . . ?
C4A C5A C8A C8 -179.5(3) . . . . ?
C5 C5A C8A C9 -178.3(3) . . . . ?
C4A C5A C8A C9 1.5(3) . . . . ?
O9 C9 C8A C8 -61.2(4) . . . . ?
C10 C9 C8A C8 60.5(4) . . . . ?
C1A C9 C8A C8 179.2(3) . . . . ?
O9 C9 C8A C5A 117.8(3) . . . . ?
C10 C9 C8A C5A -120.6(3) . . . . ?
C1A C9 C8A C5A -1.9(3) . . . . ?
C24 C23 C23A C26A -1.5(4) . . . . ?
C24 C23 C23A C22 178.4(3) . . . . ?
O22 C22 C23A C23 -61.6(4) . . . . ?
C19 C22 C23A C23 58.2(4) . . . . ?
C30A C22 C23A C23 178.7(3) . . . . ?
O22 C22 C23A C26A 118.3(3) . . . . ?
C19 C22 C23A C26A -121.9(2) . . . . ?
C30A C22 C23A C26A -1.4(3) . . . . ?
C25 C26 C26A C23A -0.4(5) . . . . ?
C25 C26 C26A C27A -178.9(3) . . . . ?
C23 C23A C26A C26 1.6(4) . . . . ?
C22 C23A C26A C26 -178.3(3) . . . . ?
C23 C23A C26A C27A -179.6(3) . . . . ?
C22 C23A C26A C27A 0.5(3) . . . . ?
C28 C27 C27A C30A 0.2(5) . . . . ?
C28 C27 C27A C26A 179.2(3) . . . . ?
C26 C26A C27A C27 0.3(6) . . . . ?
C23A C26A C27A C27 -178.3(3) . . . . ?
C26 C26A C27A C30A 179.4(3) . . . . ?
C23A C26A C27A C30A 0.8(3) . . . . ?
C29 C30 C30A C27A 0.3(5) . . . . ?
C29 C30 C30A C22 -177.7(3) . . . . ?
C27 C27A C30A C30 -0.8(4) . . . . ?
C26A C27A C30A C30 180.0(3) . . . . ?
C27 C27A C30A C22 177.5(3) . . . . ?
C26A C27A C30A C22 -1.7(3) . . . . ?
O22 C22 C30A C30 60.6(4) . . . . ?
C19 C22 C30A C30 -61.5(4) . . . . ?
C23A C22 C30A C30 180.0(3) . . . . ?
O22 C22 C30A C27A -117.5(2) . . . . ?
C19 C22 C30A C27A 120.4(3) . . . . ?
C23A C22 C30A C27A 1.8(3) . . . . ?
C4G N1G C1G O1G -179.2(6) . . . . ?
C3G N1G C1G O1G -4.8(8) . . . . ?
C4G N1G C1G C2G 2.9(10) . . . . ?
C3G N1G C1G C2G 177.2(4) . . . . ?
C14G N11G C11G O11G 175.6(5) . . . . ?
C13G N11G C11G O11G 1.4(8) . . . . ?
C14G N11G C11G C12G -7.4(8) . . . . ?
C13G N11G C11G C12G 178.4(4) . . . . ?
C24G N21G C21G O21G -174.8(6) . . . . ?
C23G N21G C21G O21G 1.6(10) . . . . ?
C24G N21G C21G C22G 5.8(11) . . . . ?
C23G N21G C21G C22G -177.9(4) . . . . ?
C34G N31G C31G O31G -176.6(5) . . . . ?
C33G N31G C31G O31G 1.5(8) . . . . ?
C34G N31G C31G C32G 4.2(8) . . . . ?
C33G N31G C31G C32G -177.7(4) . . . . ?
C4A C1A C1 C2 1.5(5) . . . . ?
C9 C1A C1 C2 -179.7(3) . . . . ?
C3 C2 C1 C1A -0.7(6) . . . . ?
