#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051855.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_7051855
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         'C28 H18 O2. (C2 H3 N). (H2 O)'
_chemical_formula_sum            'C30 H25 N O3'
_chemical_formula_weight         447.51
_chemical_name_common
;9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water)
clathrate
;
_chemical_name_systematic
;
9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water) 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                 97.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.176(2)
_cell_length_b                   18.325(4)
_cell_length_c                   23.185(5)
_cell_measurement_reflns_used    25597
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     4703.3(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17961
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0465
_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)+(0.0802P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                5761
_reflns_number_total             10473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718397f.txt
_cod_data_source_block           H2.MeCN.H2O
_cod_original_cell_volume        4703.6(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051855
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 0.73462(18) 0.37863(9) 0.19868(8) 0.0267(4) Uani 1 1 d . . .
H1 H 0.6628 0.3933 0.1747 0.032 Uiso 1 1 calc R . .
C2 C 0.81797(18) 0.43004(10) 0.22316(8) 0.0311(5) Uani 1 1 d . . .
H2 H 0.8026 0.4805 0.2164 0.037 Uiso 1 1 calc R . .
C3 C 0.92352(18) 0.40805(10) 0.25746(8) 0.0313(5) Uani 1 1 d . . .
H3 H 0.9791 0.4438 0.2743 0.038 Uiso 1 1 calc R . .
C4 C 0.94903(17) 0.33468(10) 0.26747(8) 0.0276(4) Uani 1 1 d . . .
H4 H 1.0222 0.3200 0.2903 0.033 Uiso 1 1 calc R . .
C5 C 0.95146(17) 0.15526(10) 0.27475(8) 0.0282(4) Uani 1 1 d . . .
H5 H 1.0231 0.1731 0.2971 0.034 Uiso 1 1 calc R . .
C6 C 0.92901(18) 0.08109(10) 0.27044(8) 0.0312(5) Uani 1 1 d . . .
H6 H 0.9856 0.0478 0.2901 0.037 Uiso 1 1 calc R . .
C7 C 0.82474(18) 0.05483(10) 0.23769(8) 0.0317(5) Uani 1 1 d . . .
H7 H 0.8110 0.0037 0.2352 0.038 Uiso 1 1 calc R . .
C8 C 0.73956(17) 0.10233(9) 0.20834(8) 0.0260(4) Uani 1 1 d . . .
H8 H 0.6684 0.0843 0.1857 0.031 Uiso 1 1 calc R . .
O9 O 0.56678(11) 0.23875(7) 0.21001(5) 0.0260(3) Uani 1 1 d . . .
C9 C 0.68138(15) 0.23939(9) 0.18857(7) 0.0203(4) Uani 1 1 d . . .
H9 H 0.574(2) 0.2173(12) 0.2484(11) 0.064(7) Uiso 1 1 d . . .
C10 C 0.65566(15) 0.24088(9) 0.12451(8) 0.0199(4) Uani 1 1 d . . .
C11 C 0.63493(15) 0.24945(9) 0.07293(8) 0.0196(4) Uani 1 1 d . . .
O12 O 0.48140(11) 0.25024(6) -0.00919(5) 0.0215(3) Uani 1 1 d . . .
C12 C 0.60848(15) 0.26202(9) 0.00976(7) 0.0186(4) Uani 1 1 d . . .
H12 H 0.437(2) 0.2835(11) 0.0101(10) 0.055(7) Uiso 1 1 d . . .
C13 C 0.67866(17) 0.13616(9) -0.02663(8) 0.0257(4) Uani 1 1 d . . .
H13 H 0.6372 0.1090 -0.0007 0.031 Uiso 1 1 calc R . .
C14 C 0.74216(17) 0.10134(10) -0.06622(8) 0.0308(5) Uani 1 1 d . . .
H14 H 0.7447 0.0495 -0.0673 0.037 Uiso 1 1 calc R . .
C15 C 0.80183(17) 0.14151(10) -0.10409(8) 0.0322(5) Uani 1 1 d . . .
H15 H 0.8439 0.1167 -0.1312 0.039 Uiso 1 1 calc R . .
C16 C 0.80152(16) 0.21717(9) -0.10336(8) 0.0265(4) Uani 1 1 d . . .
H16 H 0.8430 0.2443 -0.1294 0.032 Uiso 1 1 calc R . .
C17 C 0.76292(17) 0.39269(9) -0.07795(8) 0.0279(4) Uani 1 1 d . . .
H17 H 0.8130 0.3888 -0.1078 0.033 Uiso 1 1 calc R . .
C18 C 0.72916(17) 0.46055(10) -0.05880(8) 0.0316(5) Uani 1 1 d . . .
H18 H 0.7564 0.5035 -0.0759 0.038 Uiso 1 1 calc R . .
C19 C 0.65651(17) 0.46667(9) -0.01519(8) 0.0283(4) Uani 1 1 d . . .
H19 H 0.6347 0.5137 -0.0028 0.034 Uiso 1 1 calc R . .
C20 C 0.61511(16) 0.40479(9) 0.01073(8) 0.0246(4) Uani 1 1 d . . .
H20 H 0.5659 0.4089 0.0409 0.030 Uiso 1 1 calc R . .
C21 C 0.26098(18) 0.41017(10) 0.38783(8) 0.0301(5) Uani 1 1 d . . .
H21 H 0.3179 0.4283 0.3645 0.036 Uiso 1 1 calc R . .
C22 C 0.1981(2) 0.45768(11) 0.41974(9) 0.0384(5) Uani 1 1 d . . .
H22 H 0.2120 0.5088 0.4182 0.046 Uiso 1 1 calc R . .
C23 C 0.11527(19) 0.43042(11) 0.45374(9) 0.0379(5) Uani 1 1 d . . .
H23 H 0.0731 0.4633 0.4754 0.045 Uiso 1 1 calc R . .
C24 C 0.09287(17) 0.35632(11) 0.45665(8) 0.0322(5) Uani 1 1 d . . .
H24 H 0.0356 0.3383 0.4798 0.039 Uiso 1 1 calc R . .
C25 C 0.08975(17) 0.17682(10) 0.44774(8) 0.0302(5) Uani 1 1 d . . .
H25 H 0.0322 0.1911 0.4721 0.036 Uiso 1 1 calc R . .
C26 C 0.11105(18) 0.10377(10) 0.43784(8) 0.0341(5) Uani 1 1 d . . .
H26 H 0.0682 0.0677 0.4562 0.041 Uiso 1 1 calc R . .
C27 C 0.19380(18) 0.08220(10) 0.40169(8) 0.0316(5) Uani 1 1 d . . .
H27 H 0.2068 0.0317 0.3955 0.038 Uiso 1 1 calc R . .
C28 C 0.25795(17) 0.13409(9) 0.37439(8) 0.0262(4) Uani 1 1 d . . .
H28 H 0.3141 0.1196 0.3493 0.031 Uiso 1 1 calc R . .
O29 O 0.42774(11) 0.27306(6) 0.37616(6) 0.0237(3) Uani 1 1 d . . .
C29 C 0.29932(16) 0.27388(9) 0.36153(7) 0.0204(4) Uani 1 1 d . . .
H29 H 0.445(2) 0.2633(11) 0.4149(10) 0.054(7) Uiso 1 1 d . . .
C30 C 0.27661(15) 0.27739(9) 0.29737(8) 0.0213(4) Uani 1 1 d . . .
C31 C 0.26269(15) 0.27773(9) 0.24539(8) 0.0195(4) Uani 1 1 d . . .
O32 O 0.35304(11) 0.28923(6) 0.15781(5) 0.0238(3) Uani 1 1 d . . .
C32 C 0.24641(15) 0.26884(9) 0.18147(7) 0.0193(4) Uani 1 1 d . . .
H32 H 0.423(2) 0.2658(11) 0.1780(10) 0.056(7) Uiso 1 1 d . . .
C33 C 0.26055(18) 0.12619(9) 0.18479(8) 0.0277(4) Uani 1 1 d . . .
H33 H 0.3365 0.1262 0.2088 0.033 Uiso 1 1 calc R . .
C34 C 0.2034(2) 0.06117(10) 0.16688(8) 0.0341(5) Uani 1 1 d . . .
H34 H 0.2418 0.0160 0.1779 0.041 Uiso 1 1 calc R . .
C35 C 0.0909(2) 0.06143(10) 0.13311(8) 0.0366(5) Uani 1 1 d . . .
H35 H 0.0528 0.0163 0.1218 0.044 Uiso 1 1 calc R . .
C36 C 0.03276(18) 0.12614(10) 0.11544(8) 0.0324(5) Uani 1 1 d . . .
H36 H -0.0445 0.1258 0.0925 0.039 Uiso 1 1 calc R . .
C37 C -0.04805(16) 0.29810(10) 0.08830(8) 0.0280(4) Uani 1 1 d . . .
H37 H -0.1095 0.2678 0.0686 0.034 Uiso 1 1 calc R . .
C38 C -0.05766(17) 0.37349(11) 0.08495(8) 0.0318(5) Uani 1 1 d . . .
H38 H -0.1264 0.3948 0.0626 0.038 Uiso 1 1 calc R . .
C39 C 0.03060(17) 0.41815(10) 0.11346(8) 0.0289(4) Uani 1 1 d . . .
H39 H 0.0218 0.4696 0.1104 0.035 Uiso 1 1 calc R . .
C40 C 0.13272(16) 0.38868(9) 0.14677(7) 0.0239(4) Uani 1 1 d . . .
H40 H 0.1937 0.4193 0.1665 0.029 Uiso 1 1 calc R . .
C1A C 0.75858(16) 0.30559(9) 0.20999(7) 0.0208(4) Uani 1 1 d . . .
C4A C 0.86588(15) 0.28320(9) 0.24358(7) 0.0210(4) Uani 1 1 d . . .
C5A C 0.86775(15) 0.20301(9) 0.24594(7) 0.0210(4) Uani 1 1 d . . .
C8A C 0.76196(15) 0.17607(9) 0.21323(7) 0.0204(4) Uani 1 1 d . . .
C13A C 0.67775(15) 0.21137(9) -0.02619(7) 0.0192(4) Uani 1 1 d . . .
C16A C 0.73919(16) 0.25222(9) -0.06365(7) 0.0202(4) Uani 1 1 d . . .
C17A C 0.72154(15) 0.33037(9) -0.05239(7) 0.0210(4) Uani 1 1 d . . .
C20A C 0.64757(15) 0.33709(9) -0.00856(7) 0.0192(4) Uani 1 1 d . . .
C21A C 0.23901(16) 0.33638(9) 0.39068(7) 0.0227(4) Uani 1 1 d . . .
C24A C 0.15572(16) 0.30890(10) 0.42508(7) 0.0245(4) Uani 1 1 d . . .
C25A C 0.15463(16) 0.22896(9) 0.42112(7) 0.0236(4) Uani 1 1 d . . .
C28A C 0.23800(16) 0.20701(9) 0.38464(7) 0.0223(4) Uani 1 1 d . . .
C33A C 0.20379(16) 0.19091(9) 0.16666(7) 0.0215(4) Uani 1 1 d . . .
C36A C 0.09060(16) 0.19171(9) 0.13223(7) 0.0235(4) Uani 1 1 d . . .
C37A C 0.05328(16) 0.26785(9) 0.12102(7) 0.0221(4) Uani 1 1 d . . .
C40A C 0.14225(15) 0.31363(9) 0.15005(7) 0.0191(4) Uani 1 1 d . . .
O1G O 0.56782(12) 0.18203(7) 0.31320(5) 0.0345(3) Uani 1 1 d . . .
O2G O 0.34545(12) 0.34160(7) 0.04553(6) 0.0303(3) Uani 1 1 d . . .
N3G N 0.51329(19) 0.02956(11) 0.10376(10) 0.0663(6) Uani 1 1 d . . .
C3G C 0.4468(2) 0.07052(11) 0.08125(9) 0.0377(5) Uani 1 1 d . . .
C4G C 0.3612(2) 0.12283(11) 0.05339(9) 0.0435(6) Uani 1 1 d . . .
H4GA H 0.3666 0.1242 0.0116 0.065 Uiso 1 1 calc R . .
H4GB H 0.3795 0.1713 0.0703 0.065 Uiso 1 1 calc R . .
H4GC H 0.2793 0.1085 0.0594 0.065 Uiso 1 1 calc R . .
N5G N 0.5131(2) 0.52918(12) 0.21498(11) 0.0673(6) Uani 1 1 d . . .
C5G C 0.5107(2) 0.47902(14) 0.24408(12) 0.0517(7) Uani 1 1 d . . .
C6G C 0.5091(2) 0.41559(13) 0.28109(12) 0.0685(8) Uani 1 1 d . . .
H6GA H 0.4326 0.3895 0.2710 0.103 Uiso 1 1 calc R . .
H6GB H 0.5173 0.4311 0.3219 0.103 Uiso 1 1 calc R . .
H6GC H 0.5763 0.3833 0.2754 0.103 Uiso 1 1 calc R . .
H1GA H 0.523(3) 0.2148(14) 0.3361(12) 0.091(9) Uiso 1 1 d . . .
H2GA H 0.338(2) 0.3270(12) 0.0779(11) 0.060(8) Uiso 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'
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
C1A C1 C2 118.49(18) . . ?
C3 C2 C1 120.40(17) . . ?
C2 C3 C4 121.06(18) . . ?
C4A C4 C3 118.80(17) . . ?
C5A C5 C6 118.85(17) . . ?
C5 C6 C7 120.72(17) . . ?
C6 C7 C8 121.07(17) . . ?
C8A C8 C7 117.90(17) . . ?
O9 C9 C10 106.80(14) . . ?
O9 C9 C8A 111.82(13) . . ?
C10 C9 C8A 114.44(14) . . ?
O9 C9 C1A 112.57(13) . . ?
C10 C9 C1A 109.60(13) . . ?
C8A C9 C1A 101.71(14) . . ?
C11 C10 C9 173.52(17) . . ?
C10 C11 C12 178.46(17) . . ?
O12 C12 C11 109.52(13) . . ?
O12 C12 C20A 111.00(13) . . ?
C11 C12 C20A 113.15(13) . . ?
O12 C12 C13A 107.10(13) . . ?
C11 C12 C13A 113.59(14) . . ?
C20A C12 C13A 102.16(13) . . ?
C13A C13 C14 117.96(17) . . ?
C15 C14 C13 120.56(17) . . ?
C14 C15 C16 121.44(17) . . ?
C15 C16 C16A 118.27(17) . . ?
C18 C17 C17A 118.46(17) . . ?
C19 C18 C17 121.17(16) . . ?
C18 C19 C20 120.79(16) . . ?
C20A C20 C19 118.26(17) . . ?
C21A C21 C22 118.80(18) . . ?
C23 C22 C21 120.04(18) . . ?
C24 C23 C22 121.31(18) . . ?
C23 C24 C24A 118.73(18) . . ?
C26 C25 C25A 118.54(18) . . ?
C25 C26 C27 121.30(17) . . ?
C28 C27 C26 120.45(17) . . ?
C28A C28 C27 118.47(18) . . ?
O29 C29 C30 105.54(14) . . ?
O29 C29 C21A 113.04(13) . . ?
C30 C29 C21A 112.75(13) . . ?
O29 C29 C28A 112.99(13) . . ?
C30 C29 C28A 111.29(13) . . ?
C21A C29 C28A 101.44(14) . . ?
C31 C30 C29 176.75(18) . . ?
C30 C31 C32 173.35(17) . . ?
O32 C32 C31 111.22(14) . . ?
O32 C32 C40A 107.35(13) . . ?
C31 C32 C40A 113.62(14) . . ?
O32 C32 C33A 114.12(13) . . ?
C31 C32 C33A 108.66(13) . . ?
C40A C32 C33A 101.62(13) . . ?
C33A C33 C34 118.19(18) . . ?
C35 C34 C33 120.66(18) . . ?
C34 C35 C36 121.41(18) . . ?
C35 C36 C36A 118.30(18) . . ?
C37A C37 C38 118.63(17) . . ?
C39 C38 C37 121.29(17) . . ?
C38 C39 C40 120.83(17) . . ?
C40A C40 C39 117.83(17) . . ?
C1 C1A C4A 121.21(16) . . ?
C1 C1A C9 128.27(16) . . ?
C4A C1A C9 110.49(14) . . ?
C4 C4A C1A 119.99(16) . . ?
C4 C4A C5A 131.32(16) . . ?
C1A C4A C5A 108.69(15) . . ?
C5 C5A C8A 120.11(16) . . ?
C5 C5A C4A 130.91(16) . . ?
C8A C5A C4A 108.95(14) . . ?
C8 C8A C5A 121.34(15) . . ?
C8 C8A C9 128.50(16) . . ?
C5A C8A C9 110.11(14) . . ?
C13 C13A C16A 121.79(16) . . ?
C13 C13A C12 128.06(16) . . ?
C16A C13A C12 110.06(14) . . ?
C16 C16A C13A 119.97(16) . . ?
C16 C16A C17A 131.27(16) . . ?
C13A C16A C17A 108.76(15) . . ?
C17 C17A C20A 119.98(15) . . ?
C17 C17A C16A 131.32(16) . . ?
C20A C17A C16A 108.70(14) . . ?
C20 C20A C17A 121.34(15) . . ?
C20 C20A C12 128.49(16) . . ?
C17A C20A C12 110.11(14) . . ?
C21 C21A C24A 121.15(16) . . ?
C21 C21A C29 128.36(16) . . ?
C24A C21A C29 110.45(15) . . ?
C24 C24A C21A 119.96(17) . . ?
C24 C24A C25A 131.12(17) . . ?
C21A C24A C25A 108.90(15) . . ?
C25 C25A C28A 120.01(16) . . ?
C25 C25A C24A 131.06(17) . . ?
C28A C25A C24A 108.90(15) . . ?
C28 C28A C25A 121.23(16) . . ?
C28 C28A C29 128.45(16) . . ?
C25A C28A C29 110.31(15) . . ?
C33 C33A C36A 121.54(16) . . ?
C33 C33A C32 128.08(16) . . ?
C36A C33A C32 110.32(14) . . ?
C36 C36A C33A 119.88(16) . . ?
C36 C36A C37A 131.26(17) . . ?
C33A C36A C37A 108.86(15) . . ?
C37 C37A C40A 119.69(16) . . ?
C37 C37A C36A 131.76(17) . . ?
C40A C37A C36A 108.55(15) . . ?
C40 C40A C37A 121.72(16) . . ?
C40 C40A C32 127.62(15) . . ?
C37A C40A C32 110.62(14) . . ?
N3G C3G C4G 179.1(3) . . ?
N5G C5G C6G 179.4(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
C1 C1A 1.383(2) . ?
C1 C2 1.390(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.387(3) . ?
C4 C4A 1.385(2) . ?
C5 C5A 1.384(2) . ?
C5 C6 1.383(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.396(3) . ?
C8 C8A 1.376(2) . ?
O9 C9 1.436(2) . ?
C9 C10 1.474(2) . ?
C9 C8A 1.531(2) . ?
C9 C1A 1.531(2) . ?
C10 C11 1.197(2) . ?
C11 C12 1.472(2) . ?
O12 C12 1.444(2) . ?
C12 C20A 1.521(2) . ?
C12 C13A 1.527(2) . ?
C13 C13A 1.378(2) . ?
C13 C14 1.390(2) . ?
C14 C15 1.385(3) . ?
C15 C16 1.387(2) . ?
C16 C16A 1.386(2) . ?
C17 C18 1.390(2) . ?
C17 C17A 1.394(2) . ?
C18 C19 1.385(3) . ?
C19 C20 1.392(2) . ?
C20 C20A 1.384(2) . ?
C21 C21A 1.377(2) . ?
C21 C22 1.393(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.384(3) . ?
C24 C24A 1.388(2) . ?
C25 C26 1.384(3) . ?
C25 C25A 1.394(2) . ?
C26 C27 1.388(3) . ?
C27 C28 1.394(3) . ?
C28 C28A 1.381(2) . ?
O29 C29 1.429(2) . ?
C29 C30 1.476(2) . ?
C29 C21A 1.532(2) . ?
C29 C28A 1.536(2) . ?
C30 C31 1.194(2) . ?
C31 C32 1.477(2) . ?
O32 C32 1.428(2) . ?
C32 C40A 1.525(2) . ?
C32 C33A 1.529(2) . ?
C33 C33A 1.383(2) . ?
C33 C34 1.388(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.387(3) . ?
C36 C36A 1.394(3) . ?
C37 C37A 1.389(2) . ?
C37 C38 1.387(3) . ?
C38 C39 1.379(3) . ?
C39 C40 1.396(2) . ?
C40 C40A 1.381(2) . ?
C1A C4A 1.399(2) . ?
C4A C5A 1.471(2) . ?
C5A C8A 1.404(2) . ?
C13A C16A 1.396(2) . ?
C16A C17A 1.474(2) . ?
C17A C20A 1.401(2) . ?
C21A C24A 1.400(2) . ?
C24A C25A 1.468(2) . ?
C25A C28A 1.401(2) . ?
C33A C36A 1.400(2) . ?
C36A C37A 1.469(2) . ?
C37A C40A 1.401(2) . ?
N3G C3G 1.132(3) . ?
C3G C4G 1.443(3) . ?
N5G C5G 1.143(3) . ?
C5G C6G 1.446(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 0.97(2) 1.65(3) 2.6072(18) 173(2) .
O12 H12 O2G 0.94(2) 1.76(2) 2.6927(18) 176(2) .
O29 H29 O12 0.91(2) 1.77(2) 2.6776(18) 176.8(19) 4_566
O32 H32 O9 0.95(2) 1.75(2) 2.6895(19) 167.8(19) .
O1G H1GA O29 0.98(3) 1.84(3) 2.8270(19) 176(2) .
O2G H2GA O32 0.81(2) 1.96(2) 2.7647(19) 169(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 0.9(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C4A -1.3(3) . . . . ?
C5A C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C8A -0.4(3) . . . . ?
O9 C9 C10 C11 90.1(16) . . . . ?
C8A C9 C10 C11 -145.6(16) . . . . ?
C1A C9 C10 C11 -32.2(17) . . . . ?
C9 C10 C11 C12 -17(8) . . . . ?
C10 C11 C12 O12 -85(7) . . . . ?
C10 C11 C12 C20A 39(7) . . . . ?
C10 C11 C12 C13A 155(7) . . . . ?
C13A C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C16A -0.2(3) . . . . ?
C17A C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C20A -0.5(3) . . . . ?
C21A C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C24A 0.5(3) . . . . ?
C25A C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C28A 0.6(3) . . . . ?
O29 C29 C30 C31 43(3) . . . . ?
C21A C29 C30 C31 166(3) . . . . ?
C28A C29 C30 C31 -80(3) . . . . ?
C29 C30 C31 C32 44(4) . . . . ?
C30 C31 C32 O32 -105.8(15) . . . . ?
C30 C31 C32 C40A 132.9(15) . . . . ?
C30 C31 C32 C33A 20.6(16) . . . . ?
C33A C33 C34 C35 -1.8(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C36A 0.3(3) . . . . ?
C37A C37 C38 C39 -0.3(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C40A 0.1(3) . . . . ?
C2 C1 C1A C4A -2.2(2) . . . . ?
C2 C1 C1A C9 179.65(16) . . . . ?
O9 C9 C1A C1 -63.5(2) . . . . ?
C10 C9 C1A C1 55.1(2) . . . . ?
C8A C9 C1A C1 176.64(16) . . . . ?
O9 C9 C1A C4A 118.13(15) . . . . ?
C10 C9 C1A C4A -123.17(15) . . . . ?
C8A C9 C1A C4A -1.68(17) . . . . ?
C3 C4 C4A C1A 0.1(2) . . . . ?
C3 C4 C4A C5A 179.32(17) . . . . ?
C1 C1A C4A C4 1.7(2) . . . . ?
C9 C1A C4A C4 -179.84(15) . . . . ?
C1 C1A C4A C5A -177.69(15) . . . . ?
C9 C1A C4A C5A 0.77(18) . . . . ?
C6 C5 C5A C8A 0.3(3) . . . . ?
C6 C5 C5A C4A 178.52(18) . . . . ?
C4 C4A C5A C5 2.9(3) . . . . ?
C1A C4A C5A C5 -177.81(17) . . . . ?
C4 C4A C5A C8A -178.70(17) . . . . ?
C1A C4A C5A C8A 0.59(19) . . . . ?
C7 C8 C8A C5A 0.9(3) . . . . ?
C7 C8 C8A C9 -176.39(16) . . . . ?
C5 C5A C8A C8 -0.9(3) . . . . ?
C4A C5A C8A C8 -179.46(15) . . . . ?
C5 C5A C8A C9 176.89(15) . . . . ?
C4A C5A C8A C9 -1.72(18) . . . . ?
O9 C9 C8A C8 59.2(2) . . . . ?
C10 C9 C8A C8 -62.4(2) . . . . ?
C1A C9 C8A C8 179.58(17) . . . . ?
O9 C9 C8A C5A -118.30(15) . . . . ?
C10 C9 C8A C5A 120.11(16) . . . . ?
C1A C9 C8A C5A 2.05(17) . . . . ?
C14 C13 C13A C16A -0.6(3) . . . . ?
C14 C13 C13A C12 175.47(16) . . . . ?
O12 C12 C13A C13 -64.4(2) . . . . ?
C11 C12 C13A C13 56.6(2) . . . . ?
C20A C12 C13A C13 178.86(17) . . . . ?
O12 C12 C13A C16A 112.05(15) . . . . ?
C11 C12 C13A C16A -126.89(15) . . . . ?
C20A C12 C13A C16A -4.68(17) . . . . ?
C15 C16 C16A C13A -0.7(3) . . . . ?
C15 C16 C16A C17A -179.69(18) . . . . ?
C13 C13A C16A C16 1.2(3) . . . . ?
C12 C13A C16A C16 -175.55(15) . . . . ?
C13 C13A C16A C17A -179.64(16) . . . . ?
C12 C13A C16A C17A 3.63(19) . . . . ?
C18 C17 C17A C20A 0.1(3) . . . . ?
C18 C17 C17A C16A 178.69(18) . . . . ?
C16 C16A C17A C17 -0.6(3) . . . . ?
C13A C16A C17A C17 -179.61(17) . . . . ?
C16 C16A C17A C20A 178.15(18) . . . . ?
C13A C16A C17A C20A -0.91(19) . . . . ?
C19 C20 C20A C17A 0.9(3) . . . . ?
C19 C20 C20A C12 -175.95(16) . . . . ?
C17 C17A C20A C20 -0.7(3) . . . . ?
C16A C17A C20A C20 -179.59(15) . . . . ?
C17 C17A C20A C12 176.68(15) . . . . ?
C16A C17A C20A C12 -2.19(19) . . . . ?
O12 C12 C20A C20 67.4(2) . . . . ?
C11 C12 C20A C20 -56.2(2) . . . . ?
C13A C12 C20A C20 -178.74(16) . . . . ?
O12 C12 C20A C17A -109.78(16) . . . . ?
C11 C12 C20A C17A 126.61(16) . . . . ?
C13A C12 C20A C17A 4.10(17) . . . . ?
C22 C21 C21A C24A -0.3(3) . . . . ?
C22 C21 C21A C29 -177.70(17) . . . . ?
O29 C29 C21A C21 56.2(2) . . . . ?
C30 C29 C21A C21 -63.4(2) . . . . ?
C28A C29 C21A C21 177.50(17) . . . . ?
O29 C29 C21A C24A -121.38(16) . . . . ?
C30 C29 C21A C24A 119.01(16) . . . . ?
C28A C29 C21A C24A -0.10(17) . . . . ?
C23 C24 C24A C21A -0.6(3) . . . . ?
C23 C24 C24A C25A 177.61(18) . . . . ?
C21 C21A C24A C24 0.6(3) . . . . ?
C29 C21A C24A C24 178.39(15) . . . . ?
C21 C21A C24A C25A -178.02(16) . . . . ?
C29 C21A C24A C25A -0.22(19) . . . . ?
C26 C25 C25A C28A 0.9(3) . . . . ?
C26 C25 C25A C24A -177.15(17) . . . . ?
C24 C24A C25A C25 0.3(3) . . . . ?
C21A C24A C25A C25 178.66(18) . . . . ?
C24 C24A C25A C28A -177.91(18) . . . . ?
C21A C24A C25A C28A 0.48(19) . . . . ?
C27 C28 C28A C25A -0.6(3) . . . . ?
C27 C28 C28A C29 177.99(16) . . . . ?
C25 C25A C28A C28 -0.2(3) . . . . ?
C24A C25A C28A C28 178.25(15) . . . . ?
C25 C25A C28A C29 -178.97(15) . . . . ?
C24A C25A C28A C29 -0.56(19) . . . . ?
O29 C29 C28A C28 -57.0(2) . . . . ?
C30 C29 C28A C28 61.6(2) . . . . ?
C21A C29 C28A C28 -178.29(17) . . . . ?
O29 C29 C28A C25A 121.71(15) . . . . ?
C30 C29 C28A C25A -119.75(16) . . . . ?
C21A C29 C28A C25A 0.41(17) . . . . ?
C34 C33 C33A C36A 1.4(3) . . . . ?
C34 C33 C33A C32 178.52(16) . . . . ?
O32 C32 C33A C33 66.8(2) . . . . ?
C31 C32 C33A C33 -57.9(2) . . . . ?
C40A C32 C33A C33 -178.02(17) . . . . ?
O32 C32 C33A C36A -115.80(16) . . . . ?
C31 C32 C33A C36A 119.47(16) . . . . ?
C40A C32 C33A C36A -0.61(17) . . . . ?
C35 C36 C36A C33A -0.8(3) . . . . ?
C35 C36 C36A C37A -179.62(18) . . . . ?
C33 C33A C36A C36 -0.1(3) . . . . ?
C32 C33A C36A C36 -177.68(15) . . . . ?
C33 C33A C36A C37A 179.01(15) . . . . ?
C32 C33A C36A C37A 1.40(19) . . . . ?
C38 C37 C37A C40A 0.5(3) . . . . ?
C38 C37 C37A C36A -178.86(17) . . . . ?
C36 C36A C37A C37 -3.3(3) . . . . ?
C33A C36A C37A C37 177.77(18) . . . . ?
C36 C36A C37A C40A 177.26(18) . . . . ?
C33A C36A C37A C40A -1.68(19) . . . . ?
C39 C40 C40A C37A 0.2(2) . . . . ?
C39 C40 C40A C32 177.50(16) . . . . ?
C37 C37A C40A C40 -0.5(2) . . . . ?
C36A C37A C40A C40 179.02(15) . . . . ?
C37 C37A C40A C32 -178.24(15) . . . . ?
C36A C37A C40A C32 1.29(18) . . . . ?
O32 C32 C40A C40 -57.9(2) . . . . ?
C31 C32 C40A C40 65.5(2) . . . . ?
C33A C32 C40A C40 -178.01(16) . . . . ?
O32 C32 C40A C37A 119.65(15) . . . . ?
C31 C32 C40A C37A -116.96(16) . . . . ?
C33A C32 C40A C37A -0.44(17) . . . . ?
