#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:24:46 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200660.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_7200660
loop_
_publ_author_name
'Jeong, Kyung Seok'
'Lee, Bohyung'
'Kim, Jaheon'
'Jeong, Nakcheol'
_publ_section_title
;
 Guest-dependent self-assembly of (R,R)-2,3-diphenylsuccinic
 acids :  formation of a cyclotetrameric chiral square
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              549
_journal_paper_doi               10.1039/b819756c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C20 H24 O5'
_chemical_formula_weight         344.39
_chemical_name_systematic
;
?
;
_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                91.369(2)
_cell_angle_beta                 94.8330(10)
_cell_angle_gamma                101.759(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4617(7)
_cell_length_b                   10.3642(8)
_cell_length_c                   19.7932(15)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     1891.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10669
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_min
;
Ratio of minimum to maximum apparent transmission: 0.809662
;
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                4533
_reflns_number_total             7475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819756c.txt
_cod_data_source_block           xtal1
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7200660
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
O1 O 1.0155(2) 0.66319(17) 0.49520(9) 0.0370(5) Uani 1 1 d . . .
O2 O 0.9309(2) 0.50988(19) 0.41286(10) 0.0394(5) Uani 1 1 d . . .
H2O H 0.949(3) 0.463(3) 0.4465(16) 0.047 Uiso 1 1 d . . .
O3 O 0.7943(2) 0.90602(19) 0.51505(9) 0.0413(5) Uani 1 1 d . . .
O4 O 0.7012(2) 0.71476(19) 0.45762(10) 0.0396(5) Uani 1 1 d . . .
H4O H 0.648(3) 0.704(3) 0.4888(16) 0.048 Uiso 1 1 d . . .
O5 O 0.4621(2) 0.66520(19) 0.02406(9) 0.0426(5) Uani 1 1 d . . .
O6 O 0.4982(3) 0.7909(2) 0.11968(10) 0.0517(6) Uani 1 1 d . . .
H6O H 0.543(4) 0.844(3) 0.0925(17) 0.062 Uiso 1 1 d . . .
O7 O 0.1358(2) 0.4030(2) -0.00843(10) 0.0437(5) Uani 1 1 d . . .
H7O H 0.062(4) 0.430(3) -0.0275(16) 0.052 Uiso 1 1 d . . .
O8 O 0.1125(2) 0.5564(2) 0.06868(9) 0.0423(5) Uani 1 1 d . . .
C1 C 0.9654(3) 0.6318(3) 0.43677(13) 0.0286(6) Uani 1 1 d . . .
C2 C 0.9380(3) 0.7303(2) 0.38392(13) 0.0295(6) Uani 1 1 d . . .
H2A H 0.8521 0.6879 0.3524 0.035 Uiso 1 1 calc R . .
C3 C 1.0710(3) 0.7610(2) 0.34296(13) 0.0281(6) Uani 1 1 d . . .
C4 C 1.2060(3) 0.8203(3) 0.37352(14) 0.0374(7) Uani 1 1 d . . .
H4A H 1.2170 0.8466 0.4203 0.045 Uiso 1 1 calc R . .
C5 C 1.3266(3) 0.8418(3) 0.33569(15) 0.0428(7) Uani 1 1 d . . .
H5A H 1.4198 0.8809 0.3570 0.051 Uiso 1 1 calc R . .
C6 C 1.3097(3) 0.8062(3) 0.26762(15) 0.0407(7) Uani 1 1 d . . .
H6A H 1.3914 0.8201 0.2419 0.049 Uiso 1 1 calc R . .
C7 C 1.1747(3) 0.7505(3) 0.23697(15) 0.0433(7) Uani 1 1 d . . .
H7A H 1.1631 0.7269 0.1898 0.052 Uiso 1 1 calc R . .
C8 C 1.0556(3) 0.7284(3) 0.27427(13) 0.0350(6) Uani 1 1 d . . .
H8A H 0.9625 0.6906 0.2525 0.042 Uiso 1 1 calc R . .
C9 C 0.7954(3) 0.8292(3) 0.46904(13) 0.0296(6) Uani 1 1 d . . .
C10 C 0.9060(3) 0.8552(2) 0.41638(12) 0.0278(6) Uani 1 1 d . . .
H10A H 0.9989 0.9058 0.4402 0.033 Uiso 1 1 calc R . .
C11 C 0.8514(3) 0.9457(3) 0.36499(12) 0.0280(6) Uani 1 1 d . . .
C12 C 0.8937(3) 1.0803(3) 0.37662(14) 0.0367(7) Uani 1 1 d . . .
H12A H 0.9615 1.1144 0.4141 0.044 Uiso 1 1 calc R . .
C13 C 0.8386(3) 1.1663(3) 0.33443(14) 0.0433(7) Uani 1 1 d . . .
H13A H 0.8675 1.2587 0.3438 0.052 Uiso 1 1 calc R . .
C14 C 0.7420(3) 1.1191(3) 0.27894(14) 0.0376(7) Uani 1 1 d . . .
H14A H 0.7047 1.1784 0.2499 0.045 Uiso 1 1 calc R . .
C15 C 0.7008(3) 0.9859(3) 0.26630(14) 0.0408(7) Uani 1 1 d . . .
H15A H 0.6356 0.9526 0.2278 0.049 Uiso 1 1 calc R . .
C16 C 0.7534(3) 0.8985(3) 0.30931(14) 0.0377(7) Uani 1 1 d . . .
H16A H 0.7221 0.8061 0.3005 0.045 Uiso 1 1 calc R . .
C17 C 0.4542(3) 0.6774(3) 0.08420(13) 0.0325(6) Uani 1 1 d . . .
C18 C 0.3978(3) 0.5652(2) 0.12907(12) 0.0301(6) Uani 1 1 d . . .
H18A H 0.3316 0.5955 0.1600 0.036 Uiso 1 1 calc R . .
C19 C 0.5246(3) 0.5312(2) 0.17193(13) 0.0314(6) Uani 1 1 d . . .
C20 C 0.6400(3) 0.4982(3) 0.14140(15) 0.0431(7) Uani 1 1 d . . .
H20A H 0.6405 0.4982 0.0934 0.052 Uiso 1 1 calc R . .
C21 C 0.7551(3) 0.4651(3) 0.18099(17) 0.0514(8) Uani 1 1 d . . .
H21A H 0.8348 0.4437 0.1602 0.062 Uiso 1 1 calc R . .
C22 C 0.7528(4) 0.4637(3) 0.25081(17) 0.0522(9) Uani 1 1 d . . .
H22A H 0.8310 0.4406 0.2778 0.063 Uiso 1 1 calc R . .
C23 C 0.6386(4) 0.4952(3) 0.28150(16) 0.0494(8) Uani 1 1 d . . .
H23A H 0.6374 0.4933 0.3294 0.059 Uiso 1 1 calc R . .
C24 C 0.5250(3) 0.5297(3) 0.24197(13) 0.0393(7) Uani 1 1 d . . .
H24A H 0.4465 0.5526 0.2631 0.047 Uiso 1 1 calc R . .
C25 C 0.1783(3) 0.4758(3) 0.04782(13) 0.0310(6) Uani 1 1 d . . .
C26 C 0.3116(3) 0.4442(3) 0.08596(12) 0.0301(6) Uani 1 1 d . . .
H26A H 0.3752 0.4191 0.0522 0.036 Uiso 1 1 calc R . .
C27 C 0.2654(3) 0.3265(3) 0.12969(13) 0.0343(6) Uani 1 1 d . . .
C28 C 0.3275(4) 0.2171(3) 0.12493(17) 0.0544(9) Uani 1 1 d . . .
H28A H 0.3953 0.2138 0.0925 0.065 Uiso 1 1 calc R . .
C29 C 0.2924(5) 0.1126(4) 0.1667(2) 0.0722(11) Uani 1 1 d . . .
H29A H 0.3371 0.0387 0.1634 0.087 Uiso 1 1 calc R . .
C30 C 0.1931(5) 0.1157(4) 0.2129(2) 0.0703(11) Uani 1 1 d . . .
H30A H 0.1691 0.0439 0.2417 0.084 Uiso 1 1 calc R . .
C31 C 0.1287(4) 0.2214(4) 0.21783(17) 0.0641(10) Uani 1 1 d . . .
H31A H 0.0585 0.2222 0.2493 0.077 Uiso 1 1 calc R . .
C32 C 0.1655(3) 0.3282(3) 0.17676(15) 0.0484(8) Uani 1 1 d . . .
H32A H 0.1219 0.4025 0.1811 0.058 Uiso 1 1 calc R . .
O1E O 0.5666(2) 0.67663(19) 0.57206(9) 0.0392(5) Uani 1 1 d . . .
C1E C 0.5209(4) 0.7916(3) 0.59552(16) 0.0495(8) Uani 1 1 d . . .
H1EA H 0.6058 0.8650 0.6050 0.059 Uiso 1 1 calc R . .
H1EB H 0.4737 0.7735 0.6381 0.059 Uiso 1 1 calc R . .
C2E C 0.4170(4) 0.8289(4) 0.54259(19) 0.0694(11) Uani 1 1 d . . .
H2EA H 0.3854 0.9078 0.5584 0.083 Uiso 1 1 calc R . .
H2EB H 0.3327 0.7562 0.5337 0.083 Uiso 1 1 calc R . .
H2EC H 0.4645 0.8472 0.5007 0.083 Uiso 1 1 calc R . .
C3E C 0.6751(4) 0.6400(3) 0.61808(16) 0.0520(9) Uani 1 1 d . . .
H3EA H 0.6459 0.6416 0.6649 0.062 Uiso 1 1 calc R . .
H3EB H 0.7682 0.7037 0.6167 0.062 Uiso 1 1 calc R . .
C4E C 0.6933(5) 0.5056(4) 0.5987(2) 0.0792(13) Uani 1 1 d . . .
H4EA H 0.7679 0.4807 0.6302 0.095 Uiso 1 1 calc R . .
H4EB H 0.7229 0.5047 0.5525 0.095 Uiso 1 1 calc R . .
H4EC H 0.6013 0.4427 0.6007 0.095 Uiso 1 1 calc R . .
O2E O 0.6991(3) -0.0366(2) 0.06224(14) 0.0733(8) Uani 1 1 d . . .
C5E C 0.8230(6) -0.0918(5) 0.0546(3) 0.1068(18) Uani 1 1 d . A .
H5EA H 0.8993 -0.0237 0.0375 0.128 Uiso 1 1 calc R . .
H5EB H 0.7966 -0.1651 0.0199 0.128 Uiso 1 1 calc R . .
C6E C 0.8821(5) -0.1409(5) 0.1161(2) 0.0977(16) Uani 1 1 d . . .
H6EA H 0.9663 -0.1776 0.1066 0.117 Uiso 1 1 calc R A .
H6EB H 0.8082 -0.2098 0.1331 0.117 Uiso 1 1 calc R . .
H6EC H 0.9120 -0.0685 0.1504 0.117 Uiso 1 1 calc R . .
C7E C 0.7234(11) 0.1026(9) 0.0792(8) 0.074(4) Uani 0.515(15) 1 d P A 1
H7EA H 0.7657 0.1153 0.1270 0.089 Uiso 0.515(15) 1 calc PR A 1
H7EB H 0.6269 0.1259 0.0781 0.089 Uiso 0.515(15) 1 calc PR A 1
C8E C 0.815(2) 0.2024(14) 0.0398(11) 0.155(9) Uani 0.515(15) 1 d P A 1
H8EA H 0.9046 0.1733 0.0319 0.186 Uiso 0.515(15) 1 calc PR A 1
H8EB H 0.8384 0.2872 0.0655 0.186 Uiso 0.515(15) 1 calc PR A 1
H8EC H 0.7618 0.2123 -0.0038 0.186 Uiso 0.515(15) 1 calc PR A 1
C7E' C 0.6937(9) 0.0783(7) 0.0321(7) 0.055(3) Uani 0.485(15) 1 d P A 2
H7E1 H 0.5934 0.0930 0.0312 0.067 Uiso 0.485(15) 1 calc PR A 2
H7E2 H 0.7165 0.0699 -0.0155 0.067 Uiso 0.485(15) 1 calc PR A 2
C8E' C 0.789(2) 0.1902(11) 0.0639(10) 0.135(10) Uani 0.485(15) 1 d P A 2
H8E1 H 0.8711 0.1625 0.0891 0.162 Uiso 0.485(15) 1 calc PR A 2
H8E2 H 0.7377 0.2340 0.0954 0.162 Uiso 0.485(15) 1 calc PR A 2
H8E3 H 0.8256 0.2516 0.0294 0.162 Uiso 0.485(15) 1 calc PR A 2
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
C1 O2 H2O 105(2) . . ?
C9 O4 H4O 109(2) . . ?
C17 O6 H6O 105(2) . . ?
C25 O7 H7O 107(2) . . ?
O1 C1 O2 123.4(2) . . ?
O1 C1 C2 123.8(2) . . ?
O2 C1 C2 112.7(2) . . ?
C1 C2 C10 111.8(2) . . ?
C1 C2 C3 108.0(2) . . ?
C10 C2 C3 111.8(2) . . ?
C1 C2 H2A 108.4 . . ?
C10 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C8 C3 C4 119.2(2) . . ?
C8 C3 C2 119.5(2) . . ?
C4 C3 C2 121.3(2) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C3 C8 C7 120.5(3) . . ?
C3 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
O3 C9 O4 124.4(2) . . ?
O3 C9 C10 122.5(2) . . ?
O4 C9 C10 113.2(2) . . ?
C2 C10 C11 113.5(2) . . ?
C2 C10 C9 114.1(2) . . ?
C11 C10 C9 106.8(2) . . ?
C2 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C9 C10 H10A 107.4 . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 C10 118.7(2) . . ?
C16 C11 C10 122.9(2) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
O5 C17 O6 123.7(2) . . ?
O5 C17 C18 124.5(2) . . ?
O6 C17 C18 111.7(2) . . ?
C19 C18 C17 109.0(2) . . ?
C19 C18 C26 111.3(2) . . ?
C17 C18 C26 110.8(2) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C26 C18 H18A 108.6 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 C18 120.3(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?
O8 C25 O7 123.2(2) . . ?
O8 C25 C26 123.5(2) . . ?
O7 C25 C26 113.2(2) . . ?
C25 C26 C27 109.0(2) . . ?
C25 C26 C18 110.9(2) . . ?
C27 C26 C18 111.5(2) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C18 C26 H26A 108.4 . . ?
C28 C27 C32 118.5(3) . . ?
C28 C27 C26 120.3(3) . . ?
C32 C27 C26 121.2(3) . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C1E O1E C3E 112.6(2) . . ?
O1E C1E C2E 109.2(3) . . ?
O1E C1E H1EA 109.8 . . ?
C2E C1E H1EA 109.8 . . ?
O1E C1E H1EB 109.8 . . ?
C2E C1E H1EB 109.8 . . ?
H1EA C1E H1EB 108.3 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
O1E C3E C4E 109.5(3) . . ?
O1E C3E H3EA 109.8 . . ?
C4E C3E H3EA 109.8 . . ?
O1E C3E H3EB 109.8 . . ?
C4E C3E H3EB 109.8 . . ?
H3EA C3E H3EB 108.2 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C7E' O2E C7E 40.2(4) . . ?
C7E' O2E C5E 117.4(5) . . ?
C7E O2E C5E 117.4(5) . . ?
O2E C5E C6E 114.5(4) . . ?
O2E C5E H5EA 108.6 . . ?
C6E C5E H5EA 108.6 . . ?
O2E C5E H5EB 108.6 . . ?
C6E C5E H5EB 108.6 . . ?
H5EA C5E H5EB 107.6 . . ?
C5E C6E H6EA 109.5 . . ?
C5E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
C5E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
O2E C7E C8E 122.0(13) . . ?
O2E C7E H7EA 106.8 . . ?
C8E C7E H7EA 106.8 . . ?
O2E C7E H7EB 106.8 . . ?
C8E C7E H7EB 106.8 . . ?
H7EA C7E H7EB 106.7 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
O2E C7E' C8E' 114.6(11) . . ?
O2E C7E' H7E1 108.6 . . ?
C8E' C7E' H7E1 108.6 . . ?
O2E C7E' H7E2 108.6 . . ?
C8E' C7E' H7E2 108.6 . . ?
H7E1 C7E' H7E2 107.6 . . ?
C7E' C8E' H8E1 109.5 . . ?
C7E' C8E' H8E2 109.5 . . ?
H8E1 C8E' H8E2 109.5 . . ?
C7E' C8E' H8E3 109.5 . . ?
H8E1 C8E' H8E3 109.5 . . ?
H8E2 C8E' H8E3 109.5 . . ?
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
O1 C1 1.223(3) . ?
O2 C1 1.306(3) . ?
O2 H2O 0.86(3) . ?
O3 C9 1.198(3) . ?
O4 C9 1.332(3) . ?
O4 H4O 0.83(3) . ?
O5 C17 1.204(3) . ?
O6 C17 1.328(3) . ?
O6 H6O 0.85(3) . ?
O7 C25 1.316(3) . ?
O7 H7O 0.86(3) . ?
O8 C25 1.223(3) . ?
C1 C2 1.522(3) . ?
C2 C10 1.528(3) . ?
C2 C3 1.537(3) . ?
C2 H2A 1.0000 . ?
C3 C8 1.381(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.401(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.373(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.528(3) . ?
C10 C11 1.528(3) . ?
C10 H10A 1.0000 . ?
C11 C12 1.378(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.367(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.517(4) . ?
C18 C19 1.516(4) . ?
C18 C26 1.543(4) . ?
C18 H18A 1.0000 . ?
C19 C24 1.386(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.392(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.512(4) . ?
C26 C27 1.525(4) . ?
C26 H26A 1.0000 . ?
C27 C28 1.384(4) . ?
C27 C32 1.384(4) . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.370(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.363(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1E C1E 1.428(3) . ?
O1E C3E 1.430(4) . ?
C1E C2E 1.488(5) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3E C4E 1.483(5) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
O2E C7E' 1.353(8) . ?
O2E C7E 1.441(10) . ?
O2E C5E 1.422(5) . ?
C5E C6E 1.443(6) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E H6EA 0.9800 . ?
C6E H6EB 0.9800 . ?
C6E H6EC 0.9800 . ?
C7E C8E 1.488(19) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C7E' C8E' 1.415(13) . ?
C7E' H7E1 0.9900 . ?
C7E' H7E2 0.9900 . ?
C8E' H8E1 0.9800 . ?
C8E' H8E2 0.9800 . ?
C8E' H8E3 0.9800 . ?
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
O2 H2O O1 0.86(3) 1.83(3) 2.675(3) 168(3) 2_766
O4 H4O O1E 0.83(3) 1.88(3) 2.690(3) 166(3) .
O6 H6O O2E 0.85(3) 1.87(4) 2.679(3) 157(3) 1_565
O7 H7O O8 0.86(3) 1.81(3) 2.660(3) 165(3) 2_565
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
O1 C1 C2 C10 -28.7(4) . . . . ?
O2 C1 C2 C10 151.9(2) . . . . ?
O1 C1 C2 C3 94.7(3) . . . . ?
O2 C1 C2 C3 -84.7(3) . . . . ?
C1 C2 C3 C8 117.0(3) . . . . ?
C10 C2 C3 C8 -119.6(3) . . . . ?
C1 C2 C3 C4 -62.8(3) . . . . ?
C10 C2 C3 C4 60.6(3) . . . . ?
C8 C3 C4 C5 -2.7(4) . . . . ?
C2 C3 C4 C5 177.1(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C4 C3 C8 C7 2.3(4) . . . . ?
C2 C3 C8 C7 -177.5(2) . . . . ?
C6 C7 C8 C3 -0.6(4) . . . . ?
C1 C2 C10 C11 -169.7(2) . . . . ?
C3 C2 C10 C11 69.1(3) . . . . ?
C1 C2 C10 C9 -47.0(3) . . . . ?
C3 C2 C10 C9 -168.2(2) . . . . ?
O3 C9 C10 C2 152.9(2) . . . . ?
O4 C9 C10 C2 -28.0(3) . . . . ?
O3 C9 C10 C11 -80.9(3) . . . . ?
O4 C9 C10 C11 98.2(2) . . . . ?
C2 C10 C11 C12 -143.7(2) . . . . ?
C9 C10 C11 C12 89.7(3) . . . . ?
C2 C10 C11 C16 40.6(3) . . . . ?
C9 C10 C11 C16 -85.9(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 -175.0(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C10 C11 C16 C15 176.2(2) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
O5 C17 C18 C19 106.2(3) . . . . ?
O6 C17 C18 C19 -72.0(3) . . . . ?
O5 C17 C18 C26 -16.6(4) . . . . ?
O6 C17 C18 C26 165.2(2) . . . . ?
C17 C18 C19 C24 125.7(3) . . . . ?
C26 C18 C19 C24 -111.8(3) . . . . ?
C17 C18 C19 C20 -55.8(3) . . . . ?
C26 C18 C19 C20 66.7(3) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C18 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C18 C19 C24 C23 178.2(2) . . . . ?
O8 C25 C26 C27 93.1(3) . . . . ?
O7 C25 C26 C27 -83.6(3) . . . . ?
O8 C25 C26 C18 -30.1(3) . . . . ?
O7 C25 C26 C18 153.2(2) . . . . ?
C19 C18 C26 C25 175.3(2) . . . . ?
C17 C18 C26 C25 -63.3(3) . . . . ?
C19 C18 C26 C27 53.6(3) . . . . ?
C17 C18 C26 C27 175.0(2) . . . . ?
C25 C26 C27 C28 126.7(3) . . . . ?
C18 C26 C27 C28 -110.5(3) . . . . ?
C25 C26 C27 C32 -55.9(3) . . . . ?
C18 C26 C27 C32 66.9(3) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
C26 C27 C28 C29 176.6(3) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
C26 C27 C32 C31 -177.8(3) . . . . ?
C30 C31 C32 C27 1.4(5) . . . . ?
C3E O1E C1E C2E 175.7(2) . . . . ?
C1E O1E C3E C4E 167.4(3) . . . . ?
C7E' O2E C5E C6E 136.1(7) . . . . ?
C7E O2E C5E C6E 90.5(8) . . . . ?
C7E' O2E C7E C8E -49.4(14) . . . . ?
C5E O2E C7E C8E 51.5(18) . . . . ?
C7E O2E C7E' C8E' 28.1(14) . . . . ?
C5E O2E C7E' C8E' -72.8(17) . . . . ?
