#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/12/2201288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201288
loop_
_publ_author_name
'Ohba, Shigeru'
'Hiratsuka, Takaichi'
'Tanaka, Koichi'
_publ_section_title
;
 trans-3,3'-Bis(diphenylhydroxymethyl)stilbene--benzene (3/4)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1013
_journal_page_last               o1015
_journal_paper_doi               10.1107/S1600536802014095
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '3C40 H32 O2 , 4C6 H6'
_chemical_formula_moiety         '3C40 H32 O2 , 4C6 H6'
_chemical_formula_sum            'C144 H120 O6'
_chemical_formula_weight         1946.52
_chemical_name_systematic
;
trans-3,3'-Bis(diphenylhydroxymethyl)stilbene-benzene (3/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.61(2)
_cell_angle_beta                 98.53(2)
_cell_angle_gamma                96.030(13)
_cell_formula_units_Z            1
_cell_length_a                   12.972(2)
_cell_length_b                   23.653(4)
_cell_length_c                   9.304(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     2749.0(14)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10329
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9676
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0579P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                4109
_reflns_number_total             9676
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2201288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.7767(2) 0.16230(10) 0.8478(3) 0.0602(6) Uani d . 1.00 . . O
O2 0.9854(2) 0.19290(10) -0.0157(3) 0.0576(6) Uani d . 1.00 . . O
O3 0.8244(2) 0.24870(10) 0.1006(3) 0.0617(7) Uani d . 1.00 . . O
C4 0.6740(2) 0.13230(10) 0.7762(3) 0.0458(7) Uani d . 1.00 . . C
C5 0.6134(2) 0.17470(10) 0.7011(3) 0.0496(8) Uani d . 1.00 . . C
C6 0.5619(3) 0.1605(2) 0.5555(4) 0.0665(9) Uani d . 1.00 . . C
C7 0.5107(3) 0.2010(2) 0.4917(5) 0.0910(10) Uani d . 1.00 . . C
C8 0.5113(3) 0.2553(2) 0.5709(6) 0.0940(10) Uani d . 1.00 . . C
C9 0.5595(3) 0.2696(2) 0.7164(6) 0.0860(10) Uani d . 1.00 . . C
C10 0.6098(3) 0.2296(2) 0.7817(4) 0.0656(9) Uani d . 1.00 . . C
C11 0.6153(2) 0.11130(10) 0.8920(3) 0.0474(7) Uani d . 1.00 . . C
C12 0.5072(3) 0.1038(2) 0.8736(4) 0.0710(10) Uani d . 1.00 . . C
C13 0.4555(3) 0.0847(2) 0.9796(6) 0.0960(10) Uani d . 1.00 . . C
C14 0.5110(5) 0.0739(2) 1.1048(5) 0.1010(10) Uani d . 1.00 . . C
C15 0.6177(5) 0.0803(2) 1.1238(4) 0.0950(10) Uani d . 1.00 . . C
C16 0.6700(3) 0.0989(2) 1.0186(4) 0.0688(10) Uani d . 1.00 . . C
C17 0.6970(2) 0.08260(10) 0.6604(3) 0.0463(7) Uani d . 1.00 . . C
C18 0.6439(2) 0.02690(10) 0.6339(4) 0.0597(9) Uani d . 1.00 . . C
C19 0.6673(3) -0.01520(10) 0.5224(4) 0.0740(10) Uani d . 1.00 . . C
C20 0.7423(3) -0.0017(2) 0.4393(4) 0.0690(10) Uani d . 1.00 . . C
C21 0.7953(3) 0.0533(2) 0.4636(3) 0.0598(9) Uani d . 1.00 . . C
C22 0.7718(2) 0.09460(10) 0.5734(3) 0.0543(8) Uani d . 1.00 . . C
C23 0.8764(3) 0.0705(2) 0.3728(4) 0.0706(10) Uani d . 1.00 . . C
C24 0.9297(3) 0.0378(2) 0.2983(4) 0.0740(10) Uani d . 1.00 . . C
C25 1.0104(3) 0.0546(2) 0.2127(3) 0.0588(9) Uani d . 1.00 . . C
C26 1.0111(2) 0.10600(10) 0.1564(3) 0.0564(8) Uani d . 1.00 . . C
C27 1.0871(2) 0.12140(10) 0.0747(3) 0.0477(7) Uani d . 1.00 . . C
C28 1.1614(3) 0.0841(2) 0.0502(4) 0.0634(9) Uani d . 1.00 . . C
C29 1.1609(3) 0.0341(2) 0.1066(4) 0.0750(10) Uani d . 1.00 . . C
C30 1.0865(3) 0.0196(2) 0.1856(4) 0.0708(10) Uani d . 1.00 . . C
C31 1.0907(2) 0.17870(10) 0.0183(3) 0.0454(7) Uani d . 1.00 . . C
C32 1.1424(2) 0.17340(10) -0.1204(3) 0.0447(7) Uani d . 1.00 . . C
C33 1.2451(2) 0.19690(10) -0.1152(4) 0.0599(9) Uani d . 1.00 . . C
C34 1.2919(3) 0.1895(2) -0.2409(5) 0.0710(10) Uani d . 1.00 . . C
C35 1.2372(3) 0.1586(2) -0.3723(4) 0.0730(10) Uani d . 1.00 . . C
C36 1.1352(3) 0.1346(2) -0.3811(4) 0.0750(10) Uani d . 1.00 . . C
C37 1.0874(2) 0.14190(10) -0.2557(4) 0.0579(8) Uani d . 1.00 . . C
C38 1.1463(2) 0.22990(10) 0.1397(3) 0.0473(7) Uani d . 1.00 . . C
C39 1.2012(2) 0.2237(2) 0.2733(4) 0.0620(9) Uani d . 1.00 . . C
C40 1.2468(3) 0.2717(2) 0.3801(4) 0.0780(10) Uani d . 1.00 . . C
C41 1.2381(3) 0.3264(2) 0.3570(4) 0.0810(10) Uani d . 1.00 . . C
C42 1.1838(3) 0.3338(2) 0.2232(5) 0.0750(10) Uani d . 1.00 . . C
C43 1.1390(2) 0.2856(2) 0.1153(4) 0.0584(8) Uani d . 1.00 . . C
C44 0.8157(2) 0.29680(10) 0.2176(3) 0.0458(7) Uani d . 1.00 . . C
C45 0.6985(2) 0.30360(10) 0.1922(3) 0.0505(8) Uani d . 1.00 . . C
C46 0.6628(3) 0.3559(2) 0.1808(4) 0.0740(10) Uani d . 1.00 . . C
C47 0.5554(3) 0.3601(2) 0.1577(5) 0.0970(10) Uani d . 1.00 . . C
C48 0.4841(3) 0.3120(2) 0.1462(4) 0.0870(10) Uani d . 1.00 . . C
C49 0.5180(3) 0.2599(2) 0.1558(4) 0.0750(10) Uani d . 1.00 . . C
C50 0.6241(2) 0.25560(10) 0.1789(4) 0.0608(9) Uani d . 1.00 . . C
C51 0.8535(2) 0.28160(10) 0.3677(3) 0.0453(7) Uani d . 1.00 . . C
C52 0.7946(2) 0.28390(10) 0.4787(4) 0.0599(9) Uani d . 1.00 . . C
C53 0.8349(3) 0.2714(2) 0.6146(4) 0.0720(10) Uani d . 1.00 . . C
C54 0.9324(3) 0.2560(2) 0.6401(4) 0.0708(10) Uani d . 1.00 . . C
C55 0.9921(3) 0.2533(2) 0.5300(4) 0.0730(10) Uani d . 1.00 . . C
C56 0.9534(2) 0.26620(10) 0.3964(4) 0.0615(9) Uani d . 1.00 . . C
C57 0.8834(2) 0.35140(10) 0.1995(3) 0.0482(7) Uani d . 1.00 . . C
C58 0.9079(3) 0.3574(2) 0.0625(4) 0.0641(9) Uani d . 1.00 . . C
C59 0.9680(3) 0.4079(2) 0.0485(4) 0.0760(10) Uani d . 1.00 . . C
C60 1.0038(3) 0.4520(2) 0.1703(4) 0.0720(10) Uani d . 1.00 . . C
C61 0.9785(2) 0.44750(10) 0.3077(4) 0.0565(8) Uani d . 1.00 . . C
C62 0.9195(2) 0.39660(10) 0.3195(3) 0.0519(8) Uani d . 1.00 . . C
C63 1.0153(3) 0.49600(10) 0.4350(4) 0.0641(9) Uani d . 1.00 . . C
C64 0.7810(7) 0.6394(3) 1.2224(6) 0.130(2) Uani d . 1.00 . . C
C65 0.6765(7) 0.6384(3) 1.1916(6) 0.126(2) Uani d . 1.00 . . C
C66 0.6114(4) 0.5938(4) 1.2085(7) 0.127(2) Uani d . 1.00 . . C
C67 0.6512(6) 0.5493(3) 1.2573(7) 0.130(2) Uani d . 1.00 . . C
C68 0.7545(7) 0.5489(3) 1.2880(7) 0.138(2) Uani d . 1.00 . . C
C69 0.8210(5) 0.5938(4) 1.2716(7) 0.140(2) Uani d . 1.00 . . C
C70 0.3250(7) 0.5779(4) 0.3750(10) 0.169(3) Uani d . 1.00 . . C
C71 0.3606(7) 0.5325(5) 0.4138(8) 0.170(3) Uani d . 1.00 . . C
C72 0.3585(6) 0.4842(4) 0.309(2) 0.155(3) Uani d . 1.00 . . C
C73 0.3176(7) 0.4835(4) 0.1670(10) 0.156(3) Uani d . 1.00 . . C
C74 0.2815(6) 0.5314(6) 0.1322(9) 0.162(3) Uani d . 1.00 . . C
C75 0.2838(6) 0.5777(4) 0.238(2) 0.162(3) Uani d . 1.00 . . C
H1 0.771(3) 0.1880(10) 0.913(4) 0.0748(2) Uiso calc . 1.00 . . H
H2 0.946(3) 0.167(2) -0.071(4) 0.0991(2) Uiso calc . 1.00 . . H
H3 0.879(3) 0.2410(10) 0.110(4) 0.0684(2) Uiso calc . 1.00 . . H
H6 0.5616 0.1228 0.4983 0.0789 Uiso calc . 1.00 . . H
H7 0.4749 0.1905 0.3924 0.1084 Uiso calc . 1.00 . . H
H8 0.4783 0.2831 0.5255 0.1118 Uiso calc . 1.00 . . H
H9 0.5587 0.3074 0.7729 0.1016 Uiso calc . 1.00 . . H
H10 0.6421 0.2399 0.8832 0.0773 Uiso calc . 1.00 . . H
H12 0.4671 0.1116 0.7869 0.0845 Uiso calc . 1.00 . . H
H13 0.3808 0.0791 0.9650 0.1132 Uiso calc . 1.00 . . H
H14 0.4758 0.0621 1.1793 0.1190 Uiso calc . 1.00 . . H
H15 0.6571 0.0719 1.2101 0.1128 Uiso calc . 1.00 . . H
H16 0.7447 0.1031 1.0330 0.0804 Uiso calc . 1.00 . . H
H18 0.5922 0.0176 0.6916 0.0699 Uiso calc . 1.00 . . H
H19 0.6311 -0.0536 0.5036 0.0873 Uiso calc . 1.00 . . H
H20 0.7574 -0.0311 0.3635 0.0816 Uiso calc . 1.00 . . H
H22 0.8081 0.1329 0.5907 0.0639 Uiso calc . 1.00 . . H
H23 0.8889 0.1106 0.3710 0.0837 Uiso calc . 1.00 . . H
H24 0.9156 -0.0023 0.2979 0.0873 Uiso calc . 1.00 . . H
H26 0.9588 0.1303 0.1740 0.0668 Uiso calc . 1.00 . . H
H28 1.2135 0.0932 -0.0071 0.0746 Uiso calc . 1.00 . . H
H29 1.2133 0.0097 0.0899 0.0890 Uiso calc . 1.00 . . H
H30 1.0867 -0.0154 0.2222 0.0835 Uiso calc . 1.00 . . H
H33 1.2843 0.2187 -0.0236 0.0706 Uiso calc . 1.00 . . H
H34 1.3628 0.2061 -0.2344 0.0841 Uiso calc . 1.00 . . H
H35 1.2697 0.1538 -0.4579 0.0864 Uiso calc . 1.00 . . H
H36 1.0969 0.1129 -0.4737 0.0885 Uiso calc . 1.00 . . H
H37 1.0165 0.1252 -0.2626 0.0682 Uiso calc . 1.00 . . H
H39 1.2077 0.1859 0.2920 0.0723 Uiso calc . 1.00 . . H
H40 1.2849 0.2667 0.4711 0.0926 Uiso calc . 1.00 . . H
H41 1.2688 0.3593 0.4320 0.0969 Uiso calc . 1.00 . . H
H42 1.1777 0.3717 0.2049 0.0884 Uiso calc . 1.00 . . H
H43 1.1021 0.2907 0.0235 0.0677 Uiso calc . 1.00 . . H
H46 0.7121 0.3896 0.1886 0.0859 Uiso calc . 1.00 . . H
H47 0.5318 0.3964 0.1507 0.1152 Uiso calc . 1.00 . . H
H48 0.4109 0.3149 0.1317 0.1034 Uiso calc . 1.00 . . H
H49 0.4681 0.2264 0.1468 0.0892 Uiso calc . 1.00 . . H
H50 0.6468 0.2190 0.1854 0.0724 Uiso calc . 1.00 . . H
H52 0.7257 0.2941 0.4631 0.0711 Uiso calc . 1.00 . . H
H53 0.7936 0.2739 0.6912 0.0854 Uiso calc . 1.00 . . H
H54 0.9592 0.2470 0.7327 0.0836 Uiso calc . 1.00 . . H
H55 1.0606 0.2425 0.5458 0.0850 Uiso calc . 1.00 . . H
H56 0.9964 0.2645 0.3215 0.0718 Uiso calc . 1.00 . . H
H58 0.8834 0.3271 -0.0220 0.0751 Uiso calc . 1.00 . . H
H59 0.9843 0.4118 -0.0455 0.0901 Uiso calc . 1.00 . . H
H60 1.0463 0.4857 0.1598 0.0844 Uiso calc . 1.00 . . H
H62 0.9035 0.3929 0.4136 0.0614 Uiso calc . 1.00 . . H
H63 1.0765 0.5253 0.4197 0.0997 Uiso calc . 1.00 . . H
H64 0.8268 0.6718 1.2106 0.1540 Uiso calc . 1.00 . . H
H65 0.6482 0.6698 1.1567 0.1503 Uiso calc . 1.00 . . H
H66 0.5375 0.5931 1.1865 0.1506 Uiso calc . 1.00 . . H
H67 0.6050 0.5173 1.2698 0.1551 Uiso calc . 1.00 . . H
H68 0.7820 0.5172 1.3228 0.1652 Uiso calc . 1.00 . . H
H69 0.8947 0.5940 1.2930 0.1654 Uiso calc . 1.00 . . H
H70 0.3283 0.6121 0.4484 0.2023 Uiso calc . 1.00 . . H
H71 0.3878 0.5334 0.5146 0.2031 Uiso calc . 1.00 . . H
H72 0.3862 0.4511 0.3350 0.1867 Uiso calc . 1.00 . . H
H73 0.3151 0.4502 0.0918 0.1889 Uiso calc . 1.00 . . H
H74 0.2522 0.5318 0.0325 0.1937 Uiso calc . 1.00 . . H
H75 0.2566 0.6110 0.2134 0.1950 Uiso calc . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 H1 . . 110(3) no
C31 O2 H2 . . 113(3) no
C44 O3 H3 . . 111(3) no
O1 C4 C5 . . 108.3(2) no
O1 C4 C11 . . 109.5(2) no
O1 C4 C17 . . 104.2(2) no
C5 C4 C11 . . 110.6(2) no
C5 C4 C17 . . 110.8(2) no
C11 C4 C17 . . 113.1(2) no
C4 C5 C6 . . 123.0(3) no
C4 C5 C10 . . 119.1(3) no
C6 C5 C10 . . 117.9(3) no
C5 C6 C7 . . 120.7(3) no
C5 C6 H6 . . 119.7 no
C7 C6 H6 . . 119.6 no
C6 C7 C8 . . 120.5(4) no
C6 C7 H7 . . 119.9 no
C8 C7 H7 . . 119.6 no
C7 C8 C9 . . 119.6(5) no
C7 C8 H8 . . 120.1 no
C9 C8 H8 . . 120.3 no
C8 C9 C10 . . 120.5(4) no
C8 C9 H9 . . 119.7 no
C10 C9 H9 . . 119.8 no
C5 C10 C9 . . 120.8(3) no
C5 C10 H10 . . 119.6 no
C9 C10 H10 . . 119.6 no
C4 C11 C12 . . 121.7(3) no
C4 C11 C16 . . 120.6(3) no
C12 C11 C16 . . 117.7(3) no
C11 C12 C13 . . 120.9(3) no
C11 C12 H12 . . 119.8 no
C13 C12 H12 . . 119.3 no
C12 C13 C14 . . 120.3(4) no
C12 C13 H13 . . 120.1 no
C14 C13 H13 . . 119.6 no
C13 C14 C15 . . 119.6(5) no
C13 C14 H14 . . 120.5 no
C15 C14 H14 . . 119.9 no
C14 C15 C16 . . 120.6(4) no
C14 C15 H15 . . 120.1 no
C16 C15 H15 . . 119.4 no
C11 C16 C15 . . 120.9(4) no
C11 C16 H16 . . 119.2 no
C15 C16 H16 . . 119.8 no
C4 C17 C18 . . 123.0(3) no
C4 C17 C22 . . 118.4(3) no
C18 C17 C22 . . 118.6(3) no
C17 C18 C19 . . 119.1(3) no
C17 C18 H18 . . 120.2 no
C19 C18 H18 . . 120.6 no
C18 C19 C20 . . 120.5(3) no
C18 C19 H19 . . 119.6 no
C20 C19 H19 . . 119.9 no
C19 C20 C21 . . 121.1(3) no
C19 C20 H20 . . 119.4 no
C21 C20 H20 . . 119.5 no
C20 C21 C22 . . 118.1(3) no
C20 C21 C23 . . 123.0(3) no
C22 C21 C23 . . 118.9(3) no
C17 C22 C21 . . 122.5(3) no
C17 C22 H22 . . 118.9 no
C21 C22 H22 . . 118.6 no
C21 C23 C24 . . 127.9(4) yes
C21 C23 H23 . . 116.1 no
C24 C23 H23 . . 116.1 no
C23 C24 C25 . . 128.0(4) yes
C23 C24 H24 . . 115.8 no
C25 C24 H24 . . 116.2 no
C24 C25 C26 . . 121.2(3) no
C24 C25 C30 . . 119.8(3) no
C26 C25 C30 . . 119.0(3) no
C25 C26 C27 . . 120.9(3) no
C25 C26 H26 . . 119.6 no
C27 C26 H26 . . 119.5 no
C26 C27 C28 . . 117.5(3) no
C26 C27 C31 . . 121.1(3) no
C28 C27 C31 . . 121.4(3) no
C27 C28 C29 . . 121.3(3) no
C27 C28 H28 . . 119.2 no
C29 C28 H28 . . 119.5 no
C28 C29 C30 . . 120.6(4) no
C28 C29 H29 . . 119.7 no
C30 C29 H29 . . 119.8 no
C25 C30 C29 . . 120.7(4) no
C25 C30 H30 . . 119.9 no
C29 C30 H30 . . 119.3 no
O2 C31 C27 . . 110.0(2) no
O2 C31 C32 . . 109.8(2) no
O2 C31 C38 . . 103.7(2) no
C27 C31 C32 . . 110.2(2) no
C27 C31 C38 . . 111.4(2) no
C32 C31 C38 . . 111.7(2) no
C31 C32 C33 . . 122.1(2) no
C31 C32 C37 . . 120.1(3) no
C33 C32 C37 . . 117.7(3) no
C32 C33 C34 . . 121.3(3) no
C32 C33 H33 . . 119.2 no
C34 C33 H33 . . 119.6 no
C33 C34 C35 . . 120.4(3) no
C33 C34 H34 . . 119.6 no
C35 C34 H34 . . 120.0 no
C34 C35 C36 . . 119.8(4) no
C34 C35 H35 . . 120.0 no
C36 C35 H35 . . 120.2 no
C35 C36 C37 . . 120.3(3) no
C35 C36 H36 . . 119.7 no
C37 C36 H36 . . 120.0 no
C32 C37 C36 . . 120.6(3) no
C32 C37 H37 . . 119.6 no
C36 C37 H37 . . 119.9 no
C31 C38 C39 . . 123.5(3) no
C31 C38 C43 . . 118.1(3) no
C39 C38 C43 . . 118.3(3) no
C38 C39 C40 . . 120.6(3) no
C38 C39 H39 . . 119.7 no
C40 C39 H39 . . 119.6 no
C39 C40 C41 . . 121.0(3) no
C39 C40 H40 . . 119.6 no
C41 C40 H40 . . 119.4 no
C40 C41 C42 . . 119.5(3) no
C40 C41 H41 . . 120.4 no
C42 C41 H41 . . 120.0 no
C41 C42 C43 . . 119.5(4) no
C41 C42 H42 . . 120.6 no
C43 C42 H42 . . 119.9 no
C38 C43 C42 . . 121.0(3) no
C38 C43 H43 . . 119.4 no
C42 C43 H43 . . 119.6 no
O3 C44 C45 . . 104.1(2) no
O3 C44 C51 . . 108.8(2) no
O3 C44 C57 . . 109.2(2) no
C45 C44 C51 . . 113.2(3) no
C45 C44 C57 . . 111.0(2) no
C51 C44 C57 . . 110.3(2) no
C44 C45 C46 . . 122.8(3) no
C44 C45 C50 . . 119.3(3) no
C46 C45 C50 . . 117.8(3) no
C45 C46 C47 . . 120.9(3) no
C45 C46 H46 . . 119.7 no
C47 C46 H46 . . 119.4 no
C46 C47 C48 . . 119.8(4) no
C46 C47 H47 . . 120.1 no
C48 C47 H47 . . 120.1 no
C47 C48 C49 . . 120.0(4) no
C47 C48 H48 . . 119.9 no
C49 C48 H48 . . 120.1 no
C48 C49 C50 . . 120.3(3) no
C48 C49 H49 . . 119.8 no
C50 C49 H49 . . 119.9 no
C45 C50 C49 . . 121.1(3) no
C45 C50 H50 . . 119.3 no
C49 C50 H50 . . 119.6 no
C44 C51 C52 . . 123.4(3) no
C44 C51 C56 . . 119.1(3) no
C52 C51 C56 . . 117.4(3) no
C51 C52 C53 . . 120.7(3) no
C51 C52 H52 . . 119.9 no
C53 C52 H52 . . 119.4 no
C52 C53 C54 . . 121.0(4) no
C52 C53 H53 . . 119.7 no
C54 C53 H53 . . 119.3 no
C53 C54 C55 . . 119.0(4) no
C53 C54 H54 . . 120.7 no
C55 C54 H54 . . 120.2 no
C54 C55 C56 . . 120.3(3) no
C54 C55 H55 . . 120.2 no
C56 C55 H55 . . 119.6 no
C51 C56 C55 . . 121.6(3) no
C51 C56 H56 . . 119.3 no
C55 C56 H56 . . 119.1 no
C44 C57 C58 . . 121.2(2) no
C44 C57 C62 . . 120.5(3) no
C58 C57 C62 . . 118.3(3) no
C57 C58 C59 . . 120.1(3) no
C57 C58 H58 . . 119.9 no
C59 C58 H58 . . 120.0 no
C58 C59 C60 . . 120.4(4) no
C58 C59 H59 . . 119.8 no
C60 C59 H59 . . 119.8 no
C59 C60 C61 . . 120.6(3) no
C59 C60 H60 . . 119.5 no
C61 C60 H60 . . 119.9 no
C60 C61 C62 . . 118.0(3) no
C60 C61 C63 . . 119.5(3) no
C62 C61 C63 . . 122.5(3) no
C57 C62 C61 . . 122.6(3) no
C57 C62 H62 . . 118.9 no
C61 C62 H62 . . 118.5 no
C61 C63 C63 . 2_766 127.8(4) yes
C61 C63 H63 . . 114.0 no
C63 C63 H63 2_766 . 118.0 no
C65 C64 C69 . . 119.4(7) no
C65 C64 H64 . . 120.1 no
C69 C64 H64 . . 120.5 no
C64 C65 C66 . . 120.9(7) no
C64 C65 H65 . . 119.9 no
C66 C65 H65 . . 119.3 no
C65 C66 C67 . . 119.3(6) no
C65 C66 H66 . . 120.6 no
C67 C66 H66 . . 120.0 no
C66 C67 C68 . . 121.2(7) no
C66 C67 H67 . . 119.7 no
C68 C67 H67 . . 119.1 no
C67 C68 C69 . . 120.0(7) no
C67 C68 H68 . . 120.6 no
C69 C68 H68 . . 119.4 no
C64 C69 C68 . . 119.2(7) no
C64 C69 H69 . . 120.0 no
C68 C69 H69 . . 120.9 no
C71 C70 C75 . . 121.7(9) no
C71 C70 H70 . . 119.7 no
C75 C70 H70 . . 118.6 no
C70 C71 C72 . . 119.5(9) no
C70 C71 H71 . . 120.0 no
C72 C71 H71 . . 120.5 no
C71 C72 C73 . . 119.5(9) no
C71 C72 H72 . . 120.3 no
C73 C72 H72 . . 120.3 no
C72 C73 C74 . . 119.0(9) no
C72 C73 H73 . . 120.9 no
C74 C73 H73 . . 120.0 no
C73 C74 C75 . . 120.0(10) no
C73 C74 H74 . . 120.4 no
C75 C74 H74 . . 119.6 no
C70 C75 C74 . . 120.0(10) no
C70 C75 H75 . . 120.0 no
C74 C75 H75 . . 119.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . . 1.444(3) no
O1 H1 . . 0.79(3) no
O2 C31 . . 1.446(4) no
O2 H2 . . 0.80(3) no
O3 C44 . . 1.450(4) no
O3 H3 . . 0.75(3) no
C4 C5 . . 1.539(4) no
C4 C11 . . 1.531(4) no
C4 C17 . . 1.529(4) no
C5 C6 . . 1.382(4) no
C5 C10 . . 1.384(4) no
C6 C7 . . 1.391(7) no
C6 H6 . . 0.950 no
C7 C8 . . 1.357(7) no
C7 H7 . . 0.946 no
C8 C9 . . 1.369(7) no
C8 H8 . . 0.950 no
C9 C10 . . 1.383(6) no
C9 H9 . . 0.954 no
C10 H10 . . 0.951 no
C11 C12 . . 1.376(5) no
C11 C16 . . 1.378(5) no
C12 C13 . . 1.387(7) no
C12 H12 . . 0.951 no
C13 C14 . . 1.356(7) no
C13 H13 . . 0.950 no
C14 C15 . . 1.357(8) no
C14 H14 . . 0.951 no
C15 C16 . . 1.380(6) no
C15 H15 . . 0.951 no
C16 H16 . . 0.951 no
C17 C18 . . 1.383(4) no
C17 C22 . . 1.391(4) no
C18 C19 . . 1.392(5) no
C18 H18 . . 0.951 no
C19 C20 . . 1.377(6) no
C19 H19 . . 0.949 no
C20 C21 . . 1.368(5) no
C20 H20 . . 0.953 no
C21 C22 . . 1.372(4) no
C21 C23 . . 1.512(5) no
C22 H22 . . 0.950 no
C23 C24 . . 1.270(5) yes
C23 H23 . . 0.950 no
C24 C25 . . 1.472(5) no
C24 H24 . . 0.948 no
C25 C26 . . 1.408(5) no
C25 C30 . . 1.375(5) no
C26 C27 . . 1.390(4) no
C26 H26 . . 0.948 no
C27 C28 . . 1.389(5) no
C27 C31 . . 1.539(5) no
C28 C29 . . 1.379(6) no
C28 H28 . . 0.952 no
C29 C30 . . 1.350(6) no
C29 H29 . . 0.948 no
C30 H30 . . 0.951 no
C31 C32 . . 1.531(4) no
C31 C38 . . 1.527(4) no
C32 C33 . . 1.379(4) no
C32 C37 . . 1.388(4) no
C33 C34 . . 1.387(6) no
C33 H33 . . 0.952 no
C34 C35 . . 1.355(5) no
C34 H34 . . 0.951 no
C35 C36 . . 1.369(6) no
C35 H35 . . 0.949 no
C36 C37 . . 1.393(5) no
C36 H36 . . 0.953 no
C37 H37 . . 0.950 no
C38 C39 . . 1.378(4) no
C38 C43 . . 1.390(5) no
C39 C40 . . 1.377(5) no
C39 H39 . . 0.950 no
C40 C41 . . 1.363(7) no
C40 H40 . . 0.949 no
C41 C42 . . 1.387(6) no
C41 H41 . . 0.950 no
C42 C43 . . 1.382(4) no
C42 H42 . . 0.952 no
C43 H43 . . 0.950 no
C44 C45 . . 1.534(4) no
C44 C51 . . 1.530(4) no
C44 C57 . . 1.534(4) no
C45 C46 . . 1.380(5) no
C45 C50 . . 1.385(4) no
C46 C47 . . 1.396(6) no
C46 H46 . . 0.952 no
C47 C48 . . 1.365(6) no
C47 H47 . . 0.952 no
C48 C49 . . 1.366(7) no
C48 H48 . . 0.950 no
C49 C50 . . 1.378(5) no
C49 H49 . . 0.950 no
C50 H50 . . 0.952 no
C51 C52 . . 1.369(5) no
C51 C56 . . 1.385(4) no
C52 C53 . . 1.391(5) no
C52 H52 . . 0.948 no
C53 C54 . . 1.352(6) no
C53 H53 . . 0.950 no
C54 C55 . . 1.369(6) no
C54 H54 . . 0.951 no
C55 C56 . . 1.370(5) no
C55 H55 . . 0.948 no
C56 H56 . . 0.952 no
C57 C58 . . 1.387(5) no
C57 C62 . . 1.382(4) no
C58 C59 . . 1.394(5) no
C58 H58 . . 0.950 no
C59 C60 . . 1.378(5) no
C59 H59 . . 0.948 no
C60 C61 . . 1.386(6) no
C60 H60 . . 0.950 no
C61 C62 . . 1.389(4) no
C61 C63 . . 1.471(4) no
C62 H62 . . 0.947 no
C63 C63 . 2_766 1.314(7) yes
C63 H63 . . 1.043 no
C64 C65 . . 1.340(10) no
C64 C69 . . 1.370(10) no
C64 H64 . . 0.952 no
C65 C66 . . 1.330(10) no
C65 H65 . . 0.950 no
C66 C67 . . 1.340(10) no
C66 H66 . . 0.948 no
C67 C68 . . 1.330(10) no
C67 H67 . . 0.951 no
C68 C69 . . 1.340(10) no
C68 H68 . . 0.952 no
C69 H69 . . 0.947 no
C70 C71 . . 1.30(2) no
C70 C75 . . 1.31(2) no
C70 H70 . . 0.949 no
C71 C72 . . 1.360(10) no
C71 H71 . . 0.947 no
C72 C73 . . 1.34(2) no
C72 H72 . . 0.952 no
C73 C74 . . 1.34(2) no
C73 H73 . . 0.947 no
C74 C75 . . 1.33(2) no
C74 H74 . . 0.951 no
C75 H75 . . 0.947 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 . 0.75(3) 2.20(3) 2.827(3) 141(3) yes
O1 H1 O3 1_556 0.79(3) 2.03(2) 2.761(3) 154(3) yes
O2 H2 O1 1_554 0.80(3) 2.19(3) 2.774(2) 129(3) yes
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_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C4 C5 C6 . . 130.9(3) no
O1 C4 C5 C10 . . -49.2(4) no
O1 C4 C11 C12 . . 152.6(3) no
O1 C4 C11 C16 . . -27.9(4) no
O1 C4 C17 C18 . . 137.8(3) no
O1 C4 C17 C22 . . -45.0(3) no
O2 C31 C27 C26 . . -32.8(3) no
O2 C31 C27 C28 . . 149.3(2) no
O2 C31 C32 C33 . . 136.7(3) no
O2 C31 C32 C37 . . -46.3(4) no
O2 C31 C38 C39 . . 128.4(3) no
O2 C31 C38 C43 . . -50.1(4) no
O3 C44 C45 C46 . . -127.7(3) no
O3 C44 C45 C50 . . 51.8(4) no
O3 C44 C51 C52 . . -126.1(3) no
O3 C44 C51 C56 . . 55.7(3) no
O3 C44 C57 C58 . . 24.8(4) no
O3 C44 C57 C62 . . -156.7(3) no
C4 C5 C6 C7 . . -178.2(3) no
C4 C5 C10 C9 . . 177.6(3) no
C4 C11 C12 C13 . . -180.0(3) no
C4 C11 C16 C15 . . 179.6(3) no
C4 C17 C18 C19 . . 177.6(3) no
C4 C17 C22 C21 . . -177.9(3) no
C5 C4 C11 C12 . . 33.2(4) no
C5 C4 C11 C16 . . -147.3(3) no
C5 C4 C17 C18 . . -105.9(3) no
C5 C4 C17 C22 . . 71.3(3) no
C5 C6 C7 C8 . . 0.5(6) no
C5 C10 C9 C8 . . 0.8(6) no
C6 C5 C4 C11 . . -109.0(3) no
C6 C5 C4 C17 . . 17.2(4) no
C6 C5 C10 C9 . . -2.5(5) no
C6 C7 C8 C9 . . -2.2(7) no
C7 C6 C5 C10 . . 1.9(5) no
C7 C8 C9 C10 . . 1.6(7) no
C10 C5 C4 C11 . . 70.9(3) no
C10 C5 C4 C17 . . -162.9(3) no
C11 C4 C17 C18 . . 19.0(4) no
C11 C4 C17 C22 . . -163.9(3) no
C11 C12 C13 C14 . . 0.9(6) no
C11 C16 C15 C14 . . 0.0(6) no
C12 C11 C4 C17 . . -91.7(3) no
C12 C11 C16 C15 . . -0.9(5) no
C12 C13 C14 C15 . . -1.8(6) no
C13 C12 C11 C16 . . 0.5(5) no
C13 C14 C15 C16 . . 1.4(6) no
C16 C11 C4 C17 . . 87.8(3) no
C17 C18 C19 C20 . . -0.1(5) no
C17 C22 C21 C20 . . 0.4(5) no
C17 C22 C21 C23 . . 179.0(3) no
C18 C17 C22 C21 . . -0.6(5) no
C18 C19 C20 C21 . . -0.2(6) no
C19 C18 C17 C22 . . 0.4(5) no
C19 C20 C21 C22 . . 0.0(5) no
C19 C20 C21 C23 . . -178.6(3) no
C20 C21 C23 C24 . . -22.9(6) yes
C21 C23 C24 C25 . . -178.5(3) yes
C22 C21 C23 C24 . . 158.5(4) no
C23 C24 C25 C26 . . -24.8(5) yes
C23 C24 C25 C30 . . 155.7(4) no
C24 C25 C26 C27 . . -179.6(3) no
C24 C25 C30 C29 . . 179.6(3) no
C25 C26 C27 C28 . . 0.5(4) no
C25 C26 C27 C31 . . -177.6(2) no
C25 C30 C29 C28 . . -0.7(5) no
C26 C25 C30 C29 . . 0.1(4) no
C26 C27 C28 C29 . . -1.0(4) no
C26 C27 C31 C32 . . -153.9(2) no
C26 C27 C31 C38 . . 81.6(3) no
C27 C26 C25 C30 . . 0.0(4) no
C27 C28 C29 C30 . . 1.1(5) no
C27 C31 C32 C33 . . -102.1(3) no
C27 C31 C32 C37 . . 74.9(3) no
C27 C31 C38 C39 . . 10.2(4) no
C27 C31 C38 C43 . . -168.3(3) no
C28 C27 C31 C32 . . 28.1(3) no
C28 C27 C31 C38 . . -96.4(3) no
C29 C28 C27 C31 . . 177.0(3) no
C31 C32 C33 C34 . . 177.3(3) no
C31 C32 C37 C36 . . -177.1(3) no
C31 C38 C39 C40 . . -177.9(3) no
C31 C38 C43 C42 . . 177.3(3) no
C32 C31 C38 C39 . . -113.5(3) no
C32 C31 C38 C43 . . 68.1(3) no
C32 C33 C34 C35 . . -0.3(6) no
C32 C37 C36 C35 . . -0.2(6) no
C33 C32 C31 C38 . . 22.2(4) no
C33 C32 C37 C36 . . 0.0(5) no
C33 C34 C35 C36 . . 0.1(6) no
C34 C33 C32 C37 . . 0.2(5) no
C34 C35 C36 C37 . . 0.1(6) no
C37 C32 C31 C38 . . -160.8(3) no
C38 C39 C40 C41 . . 0.5(6) no
C38 C43 C42 C41 . . 0.8(6) no
C39 C38 C43 C42 . . -1.2(5) no
C39 C40 C41 C42 . . -0.9(6) no
C40 C39 C38 C43 . . 0.5(5) no
C40 C41 C42 C43 . . 0.2(6) no
C44 C45 C46 C47 . . 180.0(3) no
C44 C45 C50 C49 . . -179.9(3) no
C44 C51 C52 C53 . . -177.8(3) no
C44 C51 C56 C55 . . 178.7(3) no
C44 C57 C58 C59 . . 178.9(3) no
C44 C57 C62 C61 . . -178.2(3) no
C45 C44 C51 C52 . . -10.9(4) no
C45 C44 C51 C56 . . 170.9(2) no
C45 C44 C57 C58 . . -89.4(3) no
C45 C44 C57 C62 . . 89.2(3) no
C45 C46 C47 C48 . . 0.1(6) no
C45 C50 C49 C48 . . -0.3(5) no
C46 C45 C44 C51 . . 114.3(3) no
C46 C45 C44 C57 . . -10.4(4) no
C46 C45 C50 C49 . . -0.3(5) no
C46 C47 C48 C49 . . -0.7(6) no
C47 C46 C45 C50 . . 0.4(5) no
C47 C48 C49 C50 . . 0.8(6) no
C50 C45 C44 C51 . . -66.2(3) no
C50 C45 C44 C57 . . 169.1(3) no
C51 C44 C57 C58 . . 144.3(3) no
C51 C44 C57 C62 . . -37.1(4) no
C51 C52 C53 C54 . . -0.9(5) no
C51 C56 C55 C54 . . -0.8(5) no
C52 C51 C44 C57 . . 114.1(3) no
C52 C51 C56 C55 . . 0.5(4) no
C52 C53 C54 C55 . . 0.5(5) no
C53 C52 C51 C56 . . 0.3(4) no
C53 C54 C55 C56 . . 0.3(5) no
C56 C51 C44 C57 . . -64.0(3) no
C57 C58 C59 C60 . . 0.3(6) no
C57 C62 C61 C60 . . -1.7(5) no
C57 C62 C61 C63 . . 178.8(3) no
C58 C57 C62 C61 . . 0.4(5) no
C58 C59 C60 C61 . . -1.6(6) no
C59 C58 C57 C62 . . 0.3(5) no
C59 C60 C61 C62 . . 2.2(5) no
C59 C60 C61 C63 . . -178.2(3) no
C60 C61 C63 C63 . 2_766 167.2(5) no
C61 C63 C63 C61 2_766 2_766 -180.0 no
C62 C61 C63 C63 . 2_766 -13.3(7) yes
C64 C65 C66 C67 . . 0.0(9) no
C64 C69 C68 C67 . . -0.4(10) no
C65 C64 C69 C68 . . 0.0(9) no
C65 C66 C67 C68 . . -0.5(9) no
C66 C65 C64 C69 . . 0.2(9) no
C66 C67 C68 C69 . . 0.7(10) no
C70 C71 C72 C73 . . -1.0(10) no
C70 C75 C74 C73 . . 2.0(10) no
C71 C70 C75 C74 . . -2.0(10) no
C71 C72 C73 C74 . . 1.0(10) no
C72 C71 C70 C75 . . 2.0(10) no
C72 C73 C74 C75 . . -1.0(10) no
C72 C73 C74 C75 . . -1.0(10) no
