#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/12/7151205.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_7151205
loop_
_publ_author_name
'Jacobs, Ayesha'
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
'Toda, Fumio'
_publ_section_title
;
 Inclusion of volatile guests by a tetrapedal host: structure and
 kinetics.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2452
_journal_page_last               2457
_journal_paper_doi               10.1039/b602367n
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C62 H44 O4. 4(C3 H6 O)'
_chemical_formula_sum            'C74 H68 O8'
_chemical_formula_weight         1085.28
_chemical_name_common
;tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.4(acetone)
clathrate
;
_chemical_name_systematic
;
tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.4(acetone) 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                90.697(1)
_cell_angle_beta                 91.861(1)
_cell_angle_gamma                109.789(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8204(2)
_cell_length_b                   13.9878(3)
_cell_length_c                   16.6312(3)
_cell_measurement_reflns_used    46884
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     3022.72(10)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25169
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         14069
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0501
_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)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                8510
_reflns_number_total             14069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602367n.txt
_cod_data_source_block           c:\tetace
_cod_original_cell_volume        3022.72(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151205
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
C1 C 0.52747(11) 1.10963(11) 0.25069(8) 0.0173(3) Uani 1 1 d . . .
C1G C 0.37801(13) 1.35788(11) 0.38994(10) 0.0292(4) Uani 1 1 d . . .
C2 C 0.46887(11) 1.15996(11) 0.20708(8) 0.0194(3) Uani 1 1 d . . .
C3 C 0.42707(11) 1.20984(11) 0.17149(8) 0.0201(3) Uani 1 1 d . . .
O4 O 0.40869(8) 1.37210(7) 0.16488(6) 0.0227(2) Uani 1 1 d D . .
C4 C 0.37303(11) 1.27116(11) 0.13035(8) 0.0192(3) Uani 1 1 d . . .
H4 H 0.3860(15) 1.3676(15) 0.2188(7) 0.060(6) Uiso 1 1 d D . .
C5 C 0.39679(11) 1.27934(11) 0.04066(8) 0.0194(3) Uani 1 1 d . . .
C6 C 0.41137(12) 1.36926(12) 0.00072(9) 0.0249(4) Uani 1 1 d . . .
H6 H 0.4123 1.4285 0.0298 0.030 Uiso 1 1 calc R . .
C7 C 0.42466(13) 1.37292(13) -0.08165(9) 0.0307(4) Uani 1 1 d . . .
H7 H 0.4355 1.4350 -0.1086 0.037 Uiso 1 1 calc R . .
C8 C 0.42222(12) 1.28707(13) -0.12482(9) 0.0310(4) Uani 1 1 d . . .
H8 H 0.4297 1.2895 -0.1814 0.037 Uiso 1 1 calc R . .
C9 C 0.40883(13) 1.19750(13) -0.08490(9) 0.0307(4) Uani 1 1 d . . .
H9 H 0.4078 1.1383 -0.1141 0.037 Uiso 1 1 calc R . .
C10 C 0.39686(12) 1.19401(12) -0.00260(9) 0.0258(4) Uani 1 1 d . . .
H10 H 0.3886 1.1325 0.0245 0.031 Uiso 1 1 calc R . .
C11 C 0.25637(11) 1.22263(11) 0.13848(8) 0.0180(3) Uani 1 1 d . . .
C12 C 0.19486(12) 1.27787(12) 0.11241(9) 0.0243(4) Uani 1 1 d . . .
H12 H 0.2256 1.3431 0.0904 0.029 Uiso 1 1 calc R . .
C13 C 0.08892(13) 1.23808(12) 0.11842(9) 0.0286(4) Uani 1 1 d . . .
H13 H 0.0474 1.2763 0.1005 0.034 Uiso 1 1 calc R . .
C14 C 0.04322(12) 1.14331(12) 0.15028(9) 0.0267(4) Uani 1 1 d . . .
H14 H -0.0293 1.1168 0.1552 0.032 Uiso 1 1 calc R . .
C15 C 0.10377(13) 1.08739(12) 0.17491(9) 0.0278(4) Uani 1 1 d . . .
H15 H 0.0727 1.0218 0.1961 0.033 Uiso 1 1 calc R . .
C16 C 0.20989(12) 1.12671(11) 0.16875(8) 0.0242(4) Uani 1 1 d . . .
H16 H 0.2509 1.0875 0.1854 0.029 Uiso 1 1 calc R . .
C17 C 0.61471(12) 1.17488(11) 0.29662(8) 0.0195(3) Uani 1 1 d . . .
C18 C 0.68479(12) 1.23492(11) 0.33407(8) 0.0201(3) Uani 1 1 d . . .
O19 O 0.77857(8) 1.41023(7) 0.35302(6) 0.0265(3) Uani 1 1 d D . .
C19 C 0.77084(12) 1.31161(11) 0.37946(8) 0.0204(3) Uani 1 1 d . . .
H19 H 0.7963(15) 1.4150(14) 0.2981(6) 0.060(6) Uiso 1 1 d D . .
C20 C 0.87192(12) 1.29090(11) 0.36785(8) 0.0216(3) Uani 1 1 d . . .
C21 C 0.96477(13) 1.37158(12) 0.37637(9) 0.0306(4) Uani 1 1 d . . .
H21 H 0.9649 1.4379 0.3896 0.037 Uiso 1 1 calc R . .
C22 C 1.05678(13) 1.35497(13) 0.36552(10) 0.0368(4) Uani 1 1 d . . .
H22 H 1.1197 1.4104 0.3708 0.044 Uiso 1 1 calc R . .
C23 C 1.05843(13) 1.25921(14) 0.34720(10) 0.0339(4) Uani 1 1 d . . .
H23 H 1.1219 1.2487 0.3393 0.041 Uiso 1 1 calc R . .
C24 C 0.96680(13) 1.17867(13) 0.34051(9) 0.0293(4) Uani 1 1 d . . .
H24 H 0.9674 1.1122 0.3291 0.035 Uiso 1 1 calc R . .
C25 C 0.87397(12) 1.19429(12) 0.35040(8) 0.0238(4) Uani 1 1 d . . .
H25 H 0.8113 1.1385 0.3452 0.029 Uiso 1 1 calc R . .
C26 C 0.74582(11) 1.30654(11) 0.46913(8) 0.0208(3) Uani 1 1 d . . .
C27 C 0.74659(12) 1.39293(12) 0.51149(9) 0.0263(4) Uani 1 1 d . . .
H27 H 0.7626 1.4560 0.4852 0.032 Uiso 1 1 calc R . .
C28 C 0.72379(13) 1.38680(13) 0.59264(9) 0.0297(4) Uani 1 1 d . . .
H28 H 0.7242 1.4460 0.6215 0.036 Uiso 1 1 calc R . .
C29 C 0.70067(12) 1.29611(13) 0.63136(9) 0.0308(4) Uani 1 1 d . . .
H29 H 0.6856 1.2926 0.6868 0.037 Uiso 1 1 calc R . .
C30 C 0.69951(13) 1.20984(13) 0.58924(9) 0.0301(4) Uani 1 1 d . . .
H30 H 0.6837 1.1470 0.6159 0.036 Uiso 1 1 calc R . .
C31 C 0.72132(12) 1.21468(12) 0.50838(9) 0.0271(4) Uani 1 1 d . . .
H31 H 0.7195 1.1550 0.4796 0.032 Uiso 1 1 calc R . .
C32 C 0.50238(11) 1.00625(11) 0.24876(8) 0.0182(3) Uani 1 1 d . . .
C33 C 0.56923(12) 0.96098(11) 0.28784(8) 0.0194(3) Uani 1 1 d . . .
C34 C 0.62840(12) 0.92685(11) 0.32050(8) 0.0201(3) Uani 1 1 d . . .
O35 O 0.80266(8) 0.93837(8) 0.34549(6) 0.0238(2) Uani 1 1 d D . .
C35 C 0.69933(11) 0.88592(11) 0.36575(8) 0.0198(3) Uani 1 1 d . . .
H35 H 0.8100(14) 0.9290(13) 0.2890(6) 0.049(5) Uiso 1 1 d D . .
C36 C 0.69341(12) 0.90514(11) 0.45624(8) 0.0204(3) Uani 1 1 d . . .
C37 C 0.77567(13) 0.90927(13) 0.50757(9) 0.0328(4) Uani 1 1 d . . .
H37 H 0.8355 0.9010 0.4864 0.039 Uiso 1 1 calc R . .
C38 C 0.77148(14) 0.92544(14) 0.58974(9) 0.0376(4) Uani 1 1 d . . .
H38 H 0.8284 0.9281 0.6244 0.045 Uiso 1 1 calc R . .
C39 C 0.68539(14) 0.93761(12) 0.62121(9) 0.0322(4) Uani 1 1 d . . .
H39 H 0.6828 0.9491 0.6774 0.039 Uiso 1 1 calc R . .
C40 C 0.60295(14) 0.93301(13) 0.57043(9) 0.0327(4) Uani 1 1 d . . .
H40 H 0.5432 0.9413 0.5917 0.039 Uiso 1 1 calc R . .
C41 C 0.60677(13) 0.91641(12) 0.48864(9) 0.0270(4) Uani 1 1 d . . .
H41 H 0.5493 0.9127 0.4543 0.032 Uiso 1 1 calc R . .
C42 C 0.66822(12) 0.77120(11) 0.34661(8) 0.0200(3) Uani 1 1 d . . .
C43 C 0.74141(13) 0.72848(12) 0.32718(9) 0.0287(4) Uani 1 1 d . . .
H43 H 0.8120 0.7696 0.3273 0.034 Uiso 1 1 calc R . .
C44 C 0.71194(15) 0.62521(13) 0.30736(10) 0.0377(4) Uani 1 1 d . . .
H44 H 0.7626 0.5962 0.2942 0.045 Uiso 1 1 calc R . .
C45 C 0.60968(16) 0.56501(13) 0.30682(10) 0.0394(5) Uani 1 1 d . . .
H45 H 0.5896 0.4950 0.2920 0.047 Uiso 1 1 calc R . .
C46 C 0.53673(14) 0.60682(12) 0.32782(9) 0.0333(4) Uani 1 1 d . . .
H46 H 0.4664 0.5651 0.3285 0.040 Uiso 1 1 calc R . .
C47 C 0.56528(13) 0.70917(11) 0.34790(8) 0.0256(4) Uani 1 1 d . . .
H47 H 0.5145 0.7373 0.3626 0.031 Uiso 1 1 calc R . .
C48 C 0.41037(12) 0.94167(11) 0.20802(8) 0.0196(3) Uani 1 1 d . . .
C49 C 0.33296(12) 0.88674(11) 0.17428(8) 0.0203(3) Uani 1 1 d . . .
O50 O 0.15279(8) 0.84778(8) 0.14802(6) 0.0245(2) Uani 1 1 d D . .
C50 C 0.23957(11) 0.81953(11) 0.12875(8) 0.0201(3) Uani 1 1 d . . .
H50 H 0.1346(16) 0.8316(15) 0.2027(7) 0.066(6) Uiso 1 1 d D . .
C51 C 0.22385(12) 0.70847(11) 0.14921(8) 0.0206(3) Uani 1 1 d . . .
C52 C 0.30587(12) 0.67234(12) 0.14478(8) 0.0243(4) Uani 1 1 d . . .
H52 H 0.3703 0.7158 0.1272 0.029 Uiso 1 1 calc R . .
C53 C 0.29441(13) 0.57363(12) 0.16579(9) 0.0294(4) Uani 1 1 d . . .
H53 H 0.3508 0.5496 0.1626 0.035 Uiso 1 1 calc R . .
C54 C 0.20045(14) 0.51005(12) 0.19152(9) 0.0322(4) Uani 1 1 d . . .
H54 H 0.1930 0.4432 0.2079 0.039 Uiso 1 1 calc R . .
C55 C 0.11782(14) 0.54410(12) 0.19333(9) 0.0327(4) Uani 1 1 d . . .
H55 H 0.0529 0.4998 0.2092 0.039 Uiso 1 1 calc R . .
C56 C 0.12916(13) 0.64307(12) 0.17203(9) 0.0267(4) Uani 1 1 d . . .
H56 H 0.0718 0.6659 0.1731 0.032 Uiso 1 1 calc R . .
C57 C 0.25205(12) 0.83458(11) 0.03817(8) 0.0200(3) Uani 1 1 d . . .
C58 C 0.34057(12) 0.89958(12) 0.00589(9) 0.0273(4) Uani 1 1 d . . .
H58 H 0.3974 0.9359 0.0406 0.033 Uiso 1 1 calc R . .
C59 C 0.34734(13) 0.91240(13) -0.07648(9) 0.0331(4) Uani 1 1 d . . .
H59 H 0.4086 0.9576 -0.0977 0.040 Uiso 1 1 calc R . .
C60 C 0.26599(13) 0.86020(13) -0.12772(9) 0.0306(4) Uani 1 1 d . . .
H60 H 0.2701 0.8703 -0.1841 0.037 Uiso 1 1 calc R . .
C61 C 0.17809(13) 0.79275(13) -0.09638(9) 0.0292(4) Uani 1 1 d . . .
H61 H 0.1225 0.7547 -0.1316 0.035 Uiso 1 1 calc R . .
C62 C 0.17058(12) 0.78033(12) -0.01416(9) 0.0268(4) Uani 1 1 d . . .
H62 H 0.1095 0.7345 0.0068 0.032 Uiso 1 1 calc R . .
O1G O 0.34165(9) 1.36773(8) 0.32381(6) 0.0364(3) Uani 1 1 d . . .
C2G C 0.32709(16) 1.37204(15) 0.46467(10) 0.0443(5) Uani 1 1 d . . .
H2GA H 0.3698 1.4347 0.4931 0.066 Uiso 1 1 calc R . .
H2GB H 0.3186 1.3140 0.4996 0.066 Uiso 1 1 calc R . .
H2GC H 0.2595 1.3767 0.4505 0.066 Uiso 1 1 calc R . .
C3G C 0.47430(15) 1.33351(14) 0.40003(12) 0.0460(5) Uani 1 1 d . . .
H3GA H 0.4945 1.3158 0.3475 0.069 Uiso 1 1 calc R . .
H3GB H 0.4627 1.2759 0.4359 0.069 Uiso 1 1 calc R . .
H3GC H 0.5292 1.3927 0.4234 0.069 Uiso 1 1 calc R . .
O4G O 0.83490(10) 1.45925(9) 0.19262(7) 0.0435(3) Uani 1 1 d . . .
C4G C 0.78801(14) 1.44723(13) 0.12790(10) 0.0354(4) Uani 1 1 d . . .
C5G C 0.84038(18) 1.49687(16) 0.05466(11) 0.0607(6) Uani 1 1 d . . .
H5GA H 0.9144 1.5277 0.0669 0.091 Uiso 1 1 calc R . .
H5GB H 0.8125 1.5496 0.0379 0.091 Uiso 1 1 calc R . .
H5GC H 0.8285 1.4459 0.0111 0.091 Uiso 1 1 calc R . .
C6G C 0.67754(15) 1.38285(15) 0.11855(13) 0.0546(5) Uani 1 1 d . . .
H6GA H 0.6522 1.3560 0.1709 0.082 Uiso 1 1 calc R . .
H6GB H 0.6701 1.3263 0.0807 0.082 Uiso 1 1 calc R . .
H6GC H 0.6375 1.4239 0.0979 0.082 Uiso 1 1 calc R . .
O7G O 0.83243(10) 0.93493(9) 0.18323(7) 0.0438(3) Uani 1 1 d . . .
C7G C 0.85396(13) 0.89519(14) 0.12415(10) 0.0375(5) Uani 1 1 d . . .
C8G C 0.85898(15) 0.94217(15) 0.04388(10) 0.0464(5) Uani 1 1 d . . .
H8GA H 0.8236 0.9922 0.0449 0.070 Uiso 1 1 calc R . .
H8GB H 0.8255 0.8893 0.0029 0.070 Uiso 1 1 calc R . .
H8GC H 0.9311 0.9759 0.0310 0.070 Uiso 1 1 calc R . .
C9G C 0.87709(18) 0.79885(18) 0.12882(13) 0.0621(6) Uani 1 1 d . . .
H9GA H 0.8820 0.7814 0.1853 0.093 Uiso 1 1 calc R . .
H9GB H 0.9426 0.8076 0.1036 0.093 Uiso 1 1 calc R . .
H9GC H 0.8219 0.7441 0.1006 0.093 Uiso 1 1 calc R . .
O10G O 0.06940(10) 0.82405(10) 0.30339(7) 0.0479(3) Uani 1 1 d . . .
C10G C 0.03822(13) 0.77929(15) 0.36464(10) 0.0357(4) Uani 1 1 d . . .
C11G C 0.01495(16) 0.83378(16) 0.43523(10) 0.0492(5) Uani 1 1 d . . .
H11A H 0.0723 0.8503 0.4751 0.074 Uiso 1 1 calc R . .
H11B H -0.0480 0.7902 0.4594 0.074 Uiso 1 1 calc R . .
H11C H 0.0053 0.8966 0.4175 0.074 Uiso 1 1 calc R . .
C12G C 0.02124(17) 0.66891(15) 0.37374(12) 0.0499(5) Uani 1 1 d . . .
H1GA H -0.0524 0.6318 0.3784 0.075 Uiso 1 1 calc R . .
H1GB H 0.0587 0.6593 0.4223 0.075 Uiso 1 1 calc R . .
H1GC H 0.0463 0.6431 0.3266 0.075 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
C32 C1 C2 122.51(13) . . ?
C32 C1 C17 122.14(13) . . ?
C2 C1 C17 115.35(13) . . ?
O1G C1G C3G 122.43(15) . . ?
O1G C1G C2G 120.43(16) . . ?
C3G C1G C2G 117.14(15) . . ?
C3 C2 C1 174.23(16) . . ?
C2 C3 C4 177.76(15) . . ?
O4 C4 C3 109.17(11) . . ?
O4 C4 C11 110.23(11) . . ?
C3 C4 C11 110.33(11) . . ?
O4 C4 C5 107.63(11) . . ?
C3 C4 C5 110.55(12) . . ?
C11 C4 C5 108.90(11) . . ?
C6 C5 C10 119.14(13) . . ?
C6 C5 C4 120.95(13) . . ?
C10 C5 C4 119.77(13) . . ?
C5 C6 C7 120.09(15) . . ?
C8 C7 C6 120.55(15) . . ?
C7 C8 C9 119.44(14) . . ?
C10 C9 C8 120.10(15) . . ?
C9 C10 C5 120.65(14) . . ?
C16 C11 C12 118.97(14) . . ?
C16 C11 C4 123.40(13) . . ?
C12 C11 C4 117.63(12) . . ?
C13 C12 C11 120.25(14) . . ?
C14 C13 C12 120.49(15) . . ?
C15 C14 C13 119.48(15) . . ?
C14 C15 C16 120.27(15) . . ?
C11 C16 C15 120.52(15) . . ?
C18 C17 C1 175.28(16) . . ?
C17 C18 C19 178.42(15) . . ?
O19 C19 C18 109.05(12) . . ?
O19 C19 C20 111.03(12) . . ?
C18 C19 C20 110.37(12) . . ?
O19 C19 C26 107.60(12) . . ?
C18 C19 C26 108.54(12) . . ?
C20 C19 C26 110.17(12) . . ?
C25 C20 C21 118.89(15) . . ?
C25 C20 C19 122.23(13) . . ?
C21 C20 C19 118.88(14) . . ?
C22 C21 C20 119.94(16) . . ?
C23 C22 C21 121.00(16) . . ?
C22 C23 C24 119.25(16) . . ?
C23 C24 C25 120.41(16) . . ?
C24 C25 C20 120.49(14) . . ?
C27 C26 C31 119.30(13) . . ?
C27 C26 C19 120.65(13) . . ?
C31 C26 C19 120.05(13) . . ?
C26 C27 C28 119.80(14) . . ?
C29 C28 C27 120.69(15) . . ?
C28 C29 C30 119.64(14) . . ?
C29 C30 C31 120.29(15) . . ?
C30 C31 C26 120.28(15) . . ?
C1 C32 C48 121.41(13) . . ?
C1 C32 C33 119.80(13) . . ?
C48 C32 C33 118.79(13) . . ?
C34 C33 C32 177.30(16) . . ?
C33 C34 C35 176.48(15) . . ?
O35 C35 C34 110.17(11) . . ?
O35 C35 C36 106.49(11) . . ?
C34 C35 C36 109.39(12) . . ?
O35 C35 C42 111.30(12) . . ?
C34 C35 C42 108.92(12) . . ?
C36 C35 C42 110.55(11) . . ?
C37 C36 C41 118.63(14) . . ?
C37 C36 C35 119.56(14) . . ?
C41 C36 C35 121.79(14) . . ?
C36 C37 C38 120.50(16) . . ?
C39 C38 C37 120.39(16) . . ?
C38 C39 C40 119.38(15) . . ?
C39 C40 C41 120.32(16) . . ?
C40 C41 C36 120.77(15) . . ?
C43 C42 C47 119.10(14) . . ?
C43 C42 C35 120.70(14) . . ?
C47 C42 C35 120.21(13) . . ?
C42 C43 C44 120.18(16) . . ?
C45 C44 C43 120.29(17) . . ?
C46 C45 C44 119.72(16) . . ?
C45 C46 C47 120.41(17) . . ?
C46 C47 C42 120.28(16) . . ?
C49 C48 C32 179.41(16) . . ?
C48 C49 C50 177.26(14) . . ?
O50 C50 C49 109.66(12) . . ?
O50 C50 C57 105.87(11) . . ?
C49 C50 C57 110.33(12) . . ?
O50 C50 C51 112.09(12) . . ?
C49 C50 C51 108.67(12) . . ?
C57 C50 C51 110.20(12) . . ?
C56 C51 C52 119.05(14) . . ?
C56 C51 C50 121.27(14) . . ?
C52 C51 C50 119.68(13) . . ?
C53 C52 C51 120.63(15) . . ?
C52 C53 C54 119.83(16) . . ?
C55 C54 C53 119.88(15) . . ?
C54 C55 C56 120.30(15) . . ?
C51 C56 C55 120.23(16) . . ?
C58 C57 C62 118.49(13) . . ?
C58 C57 C50 122.96(13) . . ?
C62 C57 C50 118.55(13) . . ?
C57 C58 C59 120.83(15) . . ?
C60 C59 C58 120.42(15) . . ?
C59 C60 C61 119.31(14) . . ?
C62 C61 C60 120.47(15) . . ?
C61 C62 C57 120.43(15) . . ?
O4G C4G C6G 121.78(16) . . ?
O4G C4G C5G 120.59(17) . . ?
C6G C4G C5G 117.62(17) . . ?
O7G C7G C8G 120.82(18) . . ?
O7G C7G C9G 121.91(17) . . ?
C8G C7G C9G 117.27(16) . . ?
O10G C10G C12G 122.62(16) . . ?
O10G C10G C11G 120.70(17) . . ?
C12G C10G C11G 116.68(16) . . ?
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 C32 1.368(2) . ?
C1 C2 1.428(2) . ?
C1 C17 1.431(2) . ?
C1G O1G 1.2230(18) . ?
C1G C3G 1.486(3) . ?
C1G C2G 1.491(2) . ?
C2 C3 1.197(2) . ?
C3 C4 1.475(2) . ?
O4 C4 1.4342(17) . ?
C4 C11 1.534(2) . ?
C4 C5 1.535(2) . ?
C5 C6 1.386(2) . ?
C5 C10 1.386(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.382(2) . ?
C8 C9 1.384(2) . ?
C9 C10 1.384(2) . ?
C11 C16 1.386(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.387(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.382(2) . ?
C15 C16 1.389(2) . ?
C17 C18 1.195(2) . ?
C18 C19 1.481(2) . ?
O19 C19 1.4232(17) . ?
C19 C20 1.537(2) . ?
C19 C26 1.539(2) . ?
C20 C25 1.389(2) . ?
C20 C21 1.394(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.381(2) . ?
C24 C25 1.387(2) . ?
C26 C27 1.388(2) . ?
C26 C31 1.390(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.373(2) . ?
C29 C30 1.383(2) . ?
C30 C31 1.385(2) . ?
C32 C48 1.429(2) . ?
C32 C33 1.430(2) . ?
C33 C34 1.197(2) . ?
C34 C35 1.482(2) . ?
O35 C35 1.4210(17) . ?
C35 C36 1.535(2) . ?
C35 C42 1.540(2) . ?
C36 C37 1.384(2) . ?
C36 C41 1.384(2) . ?
C37 C38 1.389(2) . ?
C38 C39 1.376(2) . ?
C39 C40 1.379(2) . ?
C40 C41 1.383(2) . ?
C42 C43 1.382(2) . ?
C42 C47 1.394(2) . ?
C43 C44 1.394(2) . ?
C44 C45 1.378(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.384(2) . ?
C48 C49 1.202(2) . ?
C49 C50 1.490(2) . ?
O50 C50 1.4282(18) . ?
C50 C57 1.531(2) . ?
C50 C51 1.538(2) . ?
C51 C56 1.387(2) . ?
C51 C52 1.392(2) . ?
C52 C53 1.386(2) . ?
C53 C54 1.387(2) . ?
C54 C55 1.379(2) . ?
C55 C56 1.391(2) . ?
C57 C58 1.383(2) . ?
C57 C62 1.394(2) . ?
C58 C59 1.386(2) . ?
C59 C60 1.375(2) . ?
C60 C61 1.384(2) . ?
C61 C62 1.383(2) . ?
O4G C4G 1.218(2) . ?
C4G C6G 1.489(3) . ?
C4G C5G 1.492(2) . ?
O7G C7G 1.217(2) . ?
C7G C8G 1.488(2) . ?
C7G C9G 1.489(3) . ?
O10G C10G 1.2152(19) . ?
C10G C12G 1.491(3) . ?
C10G C11G 1.494(2) . ?
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
O4 H4 O1G 0.955(9) 1.870(9) 2.824(1) 176(2) .
O19 H19 O4G 0.950(9) 1.90(1) 2.830(2) 165(2) .
O35 H35 O7G 0.960(9) 1.80(1) 2.745(1) 170(2) .
O50 H50 O10G 0.960(9) 1.92(1) 2.841(2) 161(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
C32 C1 C2 C3 -163.1(15) . . . . ?
C17 C1 C2 C3 16.8(16) . . . . ?
C1 C2 C3 C4 -106(4) . . . . ?
C2 C3 C4 O4 74(4) . . . . ?
C2 C3 C4 C11 -47(4) . . . . ?
C2 C3 C4 C5 -168(4) . . . . ?
O4 C4 C5 C6 -22.01(18) . . . . ?
C3 C4 C5 C6 -141.15(14) . . . . ?
C11 C4 C5 C6 97.48(16) . . . . ?
O4 C4 C5 C10 162.41(13) . . . . ?
C3 C4 C5 C10 43.27(18) . . . . ?
C11 C4 C5 C10 -78.10(16) . . . . ?
C10 C5 C6 C7 0.7(2) . . . . ?
C4 C5 C6 C7 -174.89(14) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C6 C7 C8 C9 -1.5(2) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C6 C5 C10 C9 -1.5(2) . . . . ?
C4 C5 C10 C9 174.12(14) . . . . ?
O4 C4 C11 C16 -130.35(14) . . . . ?
C3 C4 C11 C16 -9.72(19) . . . . ?
C5 C4 C11 C16 111.79(15) . . . . ?
O4 C4 C11 C12 50.95(16) . . . . ?
C3 C4 C11 C12 171.58(13) . . . . ?
C5 C4 C11 C12 -66.91(16) . . . . ?
C16 C11 C12 C13 1.4(2) . . . . ?
C4 C11 C12 C13 -179.83(13) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C12 C11 C16 C15 -1.7(2) . . . . ?
C4 C11 C16 C15 179.66(13) . . . . ?
C14 C15 C16 C11 0.5(2) . . . . ?
C32 C1 C17 C18 -167.6(17) . . . . ?
C2 C1 C17 C18 12.5(18) . . . . ?
C1 C17 C18 C19 -16(7) . . . . ?
C17 C18 C19 O19 -7(6) . . . . ?
C17 C18 C19 C20 -129(6) . . . . ?
C17 C18 C19 C26 110(6) . . . . ?
O19 C19 C20 C25 -147.80(13) . . . . ?
C18 C19 C20 C25 -26.75(18) . . . . ?
C26 C19 C20 C25 93.10(15) . . . . ?
O19 C19 C20 C21 33.22(18) . . . . ?
C18 C19 C20 C21 154.27(13) . . . . ?
C26 C19 C20 C21 -85.88(16) . . . . ?
C25 C20 C21 C22 1.5(2) . . . . ?
C19 C20 C21 C22 -179.45(14) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C25 1.4(2) . . . . ?
C23 C24 C25 C20 -0.6(2) . . . . ?
C21 C20 C25 C24 -0.9(2) . . . . ?
C19 C20 C25 C24 -179.87(13) . . . . ?
O19 C19 C26 C27 -7.44(19) . . . . ?
C18 C19 C26 C27 -125.32(15) . . . . ?
C20 C19 C26 C27 113.73(15) . . . . ?
O19 C19 C26 C31 172.03(13) . . . . ?
C18 C19 C26 C31 54.15(18) . . . . ?
C20 C19 C26 C31 -66.80(17) . . . . ?
C31 C26 C27 C28 0.6(2) . . . . ?
C19 C26 C27 C28 -179.96(14) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C26 0.8(2) . . . . ?
C27 C26 C31 C30 -1.0(2) . . . . ?
C19 C26 C31 C30 179.50(15) . . . . ?
C2 C1 C32 C48 -5.4(2) . . . . ?
C17 C1 C32 C48 174.76(12) . . . . ?
C2 C1 C32 C33 174.38(13) . . . . ?
C17 C1 C32 C33 -5.5(2) . . . . ?
C1 C32 C33 C34 -19(3) . . . . ?
C48 C32 C33 C34 160(3) . . . . ?
C32 C33 C34 C35 94(4) . . . . ?
C33 C34 C35 O35 -123(3) . . . . ?
C33 C34 C35 C36 -7(3) . . . . ?
C33 C34 C35 C42 114(3) . . . . ?
O35 C35 C36 C37 -37.07(18) . . . . ?
C34 C35 C36 C37 -156.11(14) . . . . ?
C42 C35 C36 C37 83.96(17) . . . . ?
O35 C35 C36 C41 144.34(13) . . . . ?
C34 C35 C36 C41 25.31(19) . . . . ?
C42 C35 C36 C41 -94.62(16) . . . . ?
C41 C36 C37 C38 -0.7(2) . . . . ?
C35 C36 C37 C38 -179.28(15) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C36 -0.6(2) . . . . ?
C37 C36 C41 C40 1.0(2) . . . . ?
C35 C36 C41 C40 179.58(14) . . . . ?
O35 C35 C42 C43 11.24(18) . . . . ?
C34 C35 C42 C43 132.90(14) . . . . ?
C36 C35 C42 C43 -106.89(15) . . . . ?
O35 C35 C42 C47 -168.10(12) . . . . ?
C34 C35 C42 C47 -46.45(17) . . . . ?
C36 C35 C42 C47 73.77(17) . . . . ?
C47 C42 C43 C44 1.5(2) . . . . ?
C35 C42 C43 C44 -177.86(13) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C43 C44 C45 C46 -1.5(2) . . . . ?
C44 C45 C46 C47 1.3(2) . . . . ?
C45 C46 C47 C42 0.4(2) . . . . ?
C43 C42 C47 C46 -1.8(2) . . . . ?
C35 C42 C47 C46 177.60(13) . . . . ?
C1 C32 C48 C49 -147(19) . . . . ?
C33 C32 C48 C49 33(19) . . . . ?
C32 C48 C49 C50 -130(18) . . . . ?
C48 C49 C50 O50 -129(3) . . . . ?
C48 C49 C50 C57 -13(3) . . . . ?
C48 C49 C50 C51 108(3) . . . . ?
O50 C50 C51 C56 8.91(19) . . . . ?
C49 C50 C51 C56 130.27(14) . . . . ?
C57 C50 C51 C56 -108.72(15) . . . . ?
O50 C50 C51 C52 -171.17(12) . . . . ?
C49 C50 C51 C52 -49.81(17) . . . . ?
C57 C50 C51 C52 71.20(17) . . . . ?
C56 C51 C52 C53 -2.5(2) . . . . ?
C50 C51 C52 C53 177.63(13) . . . . ?
C51 C52 C53 C54 0.0(2) . . . . ?
C52 C53 C54 C55 2.3(2) . . . . ?
C53 C54 C55 C56 -2.1(2) . . . . ?
C52 C51 C56 C55 2.6(2) . . . . ?
C50 C51 C56 C55 -177.44(13) . . . . ?
C54 C55 C56 C51 -0.4(2) . . . . ?
O50 C50 C57 C58 120.75(15) . . . . ?
C49 C50 C57 C58 2.2(2) . . . . ?
C51 C50 C57 C58 -117.84(16) . . . . ?
O50 C50 C57 C62 -59.28(17) . . . . ?
C49 C50 C57 C62 -177.86(13) . . . . ?
C51 C50 C57 C62 62.13(18) . . . . ?
C62 C57 C58 C59 1.5(2) . . . . ?
C50 C57 C58 C59 -178.52(15) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C58 C59 C60 C61 -1.6(2) . . . . ?
C59 C60 C61 C62 2.2(2) . . . . ?
C60 C61 C62 C57 -0.9(2) . . . . ?
C58 C57 C62 C61 -0.9(2) . . . . ?
C50 C57 C62 C61 179.09(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141134
