#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052233.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_7052233
loop_
_publ_author_name
'Giannellini, Valerio'
'Bambagiotti-Alberti, Massimo'
'Bruni, Bruno'
'Di Vaira, Massimo'
_publ_section_title
;
 Structural and conformational study of two solvates of a fulgenic acid
 derivative
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              647
_journal_paper_doi               10.1039/b515266f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C34 H30 O8 . C4 H10 O1 '
_chemical_formula_sum            'C38 H40 O9'
_chemical_formula_weight         640.70
_chemical_name_common
;2,3-bis(4-benzyloxy-3-methoxy-benzilidene)-succinic acid
buthanol solvate
;
_chemical_name_systematic
;
2,3-bis(4-benzyloxy-3-methoxy-benzilidene)-succinic acid
buthanol solvate
;
_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                101.68(1)
_cell_angle_beta                 106.69(1)
_cell_angle_gamma                96.91(1)
_cell_formula_units_Z            2
_cell_length_a                   10.929(1)
_cell_length_b                   11.708(1)
_cell_length_c                   15.385(2)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      44.0
_cell_measurement_theta_min      6.0
_cell_volume                     1812.9(4)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction, 2001)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2001)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Oxford Diffraction, Excalibur PX Ultra, CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14403
_diffrn_reflns_theta_full        58.04
_diffrn_reflns_theta_max         58.04
_diffrn_reflns_theta_min         5.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1986)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1127P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                1862
_reflns_number_total             4790
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b515266f.txt
_cod_data_source_block           fulgen1b
_cod_original_cell_volume        1812.9(3)
_cod_database_code               7052233
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 0.4176(3) 0.1114(3) 0.0289(2) 0.1478(10) Uani 1 1 d . . .
H1O H 0.4546 0.0826 -0.0072 0.222 Uiso 1 1 calc R . .
O2 O 0.4965(3) -0.0225(3) 0.1027(2) 0.1481(11) Uani 1 1 d . . .
C1 C 0.4379(4) 0.0624(5) 0.0981(3) 0.1191(13) Uani 1 1 d . . .
C2 C 0.3907(4) 0.1140(4) 0.1746(3) 0.1075(11) Uani 1 1 d . . .
C3 C 0.3978(3) 0.0605(3) 0.2435(3) 0.1040(10) Uani 1 1 d . . .
H3 H 0.4388 -0.0046 0.2386 0.125 Uiso 1 1 calc R . .
C4 C 0.3545(3) 0.0830(4) 0.3249(2) 0.0964(10) Uani 1 1 d . . .
C5 C 0.2965(3) 0.1787(3) 0.3512(2) 0.0938(9) Uani 1 1 d . . .
H5 H 0.2865 0.2347 0.3158 0.113 Uiso 1 1 calc R . .
C6 C 0.2541(3) 0.1921(3) 0.4278(3) 0.0923(9) Uani 1 1 d . . .
C7 C 0.2677(3) 0.1072(3) 0.4802(3) 0.0947(9) Uani 1 1 d . . .
C8 C 0.3241(4) 0.0132(3) 0.4554(3) 0.1151(11) Uani 1 1 d . . .
H8 H 0.3343 -0.0428 0.4908 0.138 Uiso 1 1 calc R . .
C9 C 0.3662(3) 0.0011(3) 0.3779(3) 0.1131(11) Uani 1 1 d . . .
H9 H 0.4033 -0.0640 0.3614 0.136 Uiso 1 1 calc R . .
O3 O 0.1954(2) 0.2801(2) 0.45774(16) 0.1153(8) Uani 1 1 d . . .
C10 C 0.1826(4) 0.3736(3) 0.4104(3) 0.1501(15) Uani 1 1 d . . .
H101 H 0.2674 0.4137 0.4159 0.225 Uiso 1 1 calc R . .
H102 H 0.1382 0.4290 0.4382 0.225 Uiso 1 1 calc R . .
H103 H 0.1337 0.3407 0.3454 0.225 Uiso 1 1 calc R . .
O4 O 0.2231(2) 0.1272(2) 0.55548(17) 0.1082(7) Uani 1 1 d . . .
C11 C 0.2346(4) 0.0417(3) 0.6103(3) 0.1274(12) Uani 1 1 d . . .
H111 H 0.3250 0.0352 0.6350 0.153 Uiso 1 1 calc R . .
H112 H 0.1852 -0.0356 0.5720 0.153 Uiso 1 1 calc R . .
C12 C 0.1829(5) 0.0823(3) 0.6887(3) 0.1055(11) Uani 1 1 d . . .
C13 C 0.2640(4) 0.1488(4) 0.7750(4) 0.1429(15) Uani 1 1 d . . .
H13 H 0.3523 0.1720 0.7846 0.171 Uiso 1 1 calc R . .
C14 C 0.2132(7) 0.1814(5) 0.8483(4) 0.178(2) Uani 1 1 d . . .
H14 H 0.2674 0.2256 0.9071 0.213 Uiso 1 1 calc R . .
C15 C 0.0843(8) 0.1477(6) 0.8324(5) 0.170(2) Uani 1 1 d . . .
H15 H 0.0499 0.1684 0.8808 0.204 Uiso 1 1 calc R . .
C16 C 0.0054(5) 0.0846(5) 0.7475(6) 0.1611(18) Uani 1 1 d . . .
H16 H -0.0833 0.0626 0.7370 0.193 Uiso 1 1 calc R . .
C17 C 0.0557(6) 0.0533(4) 0.6776(3) 0.1364(14) Uani 1 1 d . . .
H17 H -0.0002 0.0096 0.6192 0.164 Uiso 1 1 calc R . .
O5 O 0.1273(3) 0.2792(5) 0.1108(3) 0.2075(19) Uani 1 1 d . . .
H5O H 0.0511 0.2544 0.0781 0.311 Uiso 0.50 1 calc PR . .
O6 O 0.1287(3) 0.0843(4) 0.0875(2) 0.1895(15) Uani 1 1 d . . .
H6O H 0.1482 0.0542 0.0415 0.284 Uiso 0.50 1 calc PR . .
C18 C 0.1846(5) 0.1931(7) 0.1181(3) 0.1496(19) Uani 1 1 d . . .
C19 C 0.3294(4) 0.2177(5) 0.1641(3) 0.1176(13) Uani 1 1 d . . .
C20 C 0.3917(4) 0.3309(5) 0.1908(2) 0.1141(12) Uani 1 1 d . . .
H20 H 0.3382 0.3863 0.1814 0.137 Uiso 1 1 calc R . .
C21 C 0.5318(4) 0.3817(4) 0.2329(2) 0.1030(10) Uani 1 1 d . . .
C22 C 0.6294(4) 0.3155(3) 0.2342(2) 0.1101(11) Uani 1 1 d . . .
H22 H 0.6064 0.2337 0.2092 0.132 Uiso 1 1 calc R . .
C23 C 0.7586(4) 0.3675(4) 0.2713(3) 0.1079(11) Uani 1 1 d . . .
C24 C 0.7958(4) 0.4898(4) 0.3120(3) 0.1081(11) Uani 1 1 d . . .
C25 C 0.6997(5) 0.5563(3) 0.3109(3) 0.1245(13) Uani 1 1 d . . .
H25 H 0.7225 0.6378 0.3375 0.149 Uiso 1 1 calc R . .
C26 C 0.5696(4) 0.5033(5) 0.2707(3) 0.1304(13) Uani 1 1 d . . .
H26 H 0.5064 0.5501 0.2691 0.156 Uiso 1 1 calc R . .
O7 O 0.8585(2) 0.3079(3) 0.2727(2) 0.1484(10) Uani 1 1 d . . .
C27 C 0.8280(4) 0.1861(4) 0.2272(4) 0.194(2) Uani 1 1 d . . .
H271 H 0.7766 0.1440 0.2561 0.291 Uiso 1 1 calc R . .
H272 H 0.9069 0.1559 0.2320 0.291 Uiso 1 1 calc R . .
H273 H 0.7796 0.1755 0.1623 0.291 Uiso 1 1 calc R . .
O8 O 0.9266(3) 0.5305(2) 0.34732(18) 0.1259(8) Uani 1 1 d . . .
C28 C 0.9711(4) 0.6574(3) 0.3761(3) 0.1332(13) Uani 1 1 d . . .
H281 H 0.9438 0.6922 0.4286 0.160 Uiso 1 1 calc R . .
H282 H 0.9368 0.6934 0.3249 0.160 Uiso 1 1 calc R . .
C29 C 1.1143(5) 0.6751(3) 0.4036(4) 0.1151(12) Uani 1 1 d . . .
C30 C 1.1716(5) 0.6656(3) 0.3353(3) 0.1300(13) Uani 1 1 d . . .
H30 H 1.1197 0.6508 0.2731 0.156 Uiso 1 1 calc R . .
C31 C 1.3060(7) 0.6776(4) 0.3565(5) 0.1567(17) Uani 1 1 d . . .
H31 H 1.3439 0.6717 0.3092 0.188 Uiso 1 1 calc R . .
C32 C 1.3805(6) 0.6979(5) 0.4474(7) 0.164(2) Uani 1 1 d . . .
H32 H 1.4704 0.7057 0.4629 0.197 Uiso 1 1 calc R . .
C33 C 1.3239(8) 0.7067(5) 0.5157(5) 0.175(2) Uani 1 1 d . . .
H33 H 1.3756 0.7212 0.5780 0.210 Uiso 1 1 calc R . .
C34 C 1.1921(7) 0.6947(4) 0.4942(4) 0.1443(16) Uani 1 1 d . . .
H34 H 1.1549 0.6999 0.5418 0.173 Uiso 1 1 calc R . .
O9A O -0.1165(5) 0.1527(6) -0.0029(4) 0.210(3) Uani 0.690(8) 1 d PDU A 1
H9OA H -0.1534 0.1480 0.0361 0.314 Uiso 0.690(8) 1 calc PR A 1
C35A C -0.161(2) 0.2408(14) -0.0514(15) 0.437(17) Uani 0.690(8) 1 d PDU A 1
H351 H -0.2447 0.2025 -0.0981 0.524 Uiso 0.690(8) 1 calc PR A 1
H352 H -0.1018 0.2566 -0.0854 0.524 Uiso 0.690(8) 1 calc PR A 1
C36A C -0.1793(16) 0.3576(12) -0.004(2) 0.414(13) Uani 0.690(8) 1 d PDU A 1
H361 H -0.1213 0.3772 0.0599 0.497 Uiso 0.690(8) 1 calc PR A 1
H362 H -0.1489 0.4155 -0.0341 0.497 Uiso 0.690(8) 1 calc PR A 1
C37A C -0.306(2) 0.3757(16) -0.001(2) 0.443(14) Uani 0.690(8) 1 d PDU A 1
H371 H -0.3665 0.3297 -0.0606 0.531 Uiso 0.690(8) 1 calc PR A 1
H372 H -0.3220 0.3350 0.0453 0.531 Uiso 0.690(8) 1 calc PR A 1
C38A C -0.352(3) 0.482(2) 0.0176(18) 0.56(2) Uani 0.690(8) 1 d PDU A 1
H381 H -0.3045 0.5280 0.0802 0.835 Uiso 0.690(8) 1 calc PR A 1
H382 H -0.4430 0.4647 0.0112 0.835 Uiso 0.690(8) 1 calc PR A 1
H383 H -0.3408 0.5272 -0.0262 0.835 Uiso 0.690(8) 1 calc PR A 1
O9B O -0.078(4) 0.439(4) 0.086(2) 0.51(2) Uani 0.310(8) 1 d PDU A 2
H9OB H -0.0879 0.3683 0.0619 0.765 Uiso 0.310(8) 1 calc PR A 2
C35B C -0.190(3) 0.485(3) 0.042(3) 0.338(18) Uani 0.310(8) 1 d PDU A 2
H353 H -0.1571 0.5632 0.0373 0.405 Uiso 0.310(8) 1 calc PR A 2
H354 H -0.2383 0.4957 0.0856 0.405 Uiso 0.310(8) 1 calc PR A 2
C36B C -0.285(4) 0.426(2) -0.0492(19) 0.309(16) Uani 0.310(8) 1 d PDU A 2
H363 H -0.2619 0.4636 -0.0944 0.371 Uiso 0.310(8) 1 calc PR A 2
H364 H -0.3680 0.4447 -0.0468 0.371 Uiso 0.310(8) 1 calc PR A 2
C37B C -0.308(3) 0.298(2) -0.089(2) 0.360(19) Uani 0.310(8) 1 d PDU A 2
H373 H -0.3248 0.2864 -0.1558 0.432 Uiso 0.310(8) 1 calc PR A 2
H374 H -0.3876 0.2643 -0.0804 0.432 Uiso 0.310(8) 1 calc PR A 2
C38B C -0.2116(18) 0.2257(13) -0.057(2) 0.216(14) Uani 0.310(8) 1 d PDU A 2
H384 H -0.1483 0.2697 0.0012 0.324 Uiso 0.310(8) 1 calc PR A 2
H385 H -0.1690 0.2057 -0.1032 0.324 Uiso 0.310(8) 1 calc PR A 2
H386 H -0.2546 0.1543 -0.0488 0.324 Uiso 0.310(8) 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 0.0181 0.0091 '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 0.0492 0.0322 '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 O1 H1O 109.5 . . ?
O2 C1 O1 123.3(4) . . ?
O2 C1 C2 120.7(5) . . ?
O1 C1 C2 116.1(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C19 125.2(4) . . ?
C1 C2 C19 116.0(4) . . ?
C2 C3 C4 132.9(4) . . ?
C2 C3 H3 113.6 . . ?
C4 C3 H3 113.6 . . ?
C9 C4 C5 117.6(3) . . ?
C9 C4 C3 117.3(4) . . ?
C5 C4 C3 125.0(4) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O3 C6 C5 126.0(4) . . ?
O3 C6 C7 114.7(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 O4 124.7(4) . . ?
C8 C7 C6 119.8(4) . . ?
O4 C7 C6 115.5(4) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 121.5(4) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C6 O3 C10 118.3(3) . . ?
O3 C10 H101 109.5 . . ?
O3 C10 H102 109.5 . . ?
H101 C10 H102 109.5 . . ?
O3 C10 H103 109.5 . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?
C7 O4 C11 117.1(3) . . ?
O4 C11 C12 107.8(3) . . ?
O4 C11 H111 110.1 . . ?
C12 C11 H111 110.1 . . ?
O4 C11 H112 110.1 . . ?
C12 C11 H112 110.1 . . ?
H111 C11 H112 108.5 . . ?
C17 C12 C13 118.0(4) . . ?
C17 C12 C11 120.9(5) . . ?
C13 C12 C11 121.2(5) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 122.9(5) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C18 O5 H5O 109.5 . . ?
C18 O6 H6O 109.5 . . ?
O5 C18 O6 124.6(6) . . ?
O5 C18 C19 118.9(6) . . ?
O6 C18 C19 116.5(6) . . ?
C20 C19 C2 125.6(4) . . ?
C20 C19 C18 117.8(5) . . ?
C2 C19 C18 116.6(5) . . ?
C19 C20 C21 130.3(4) . . ?
C19 C20 H20 114.9 . . ?
C21 C20 H20 114.9 . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 C20 118.5(4) . . ?
C22 C21 C20 123.9(4) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
O7 C23 C22 124.5(4) . . ?
O7 C23 C24 115.2(4) . . ?
C22 C23 C24 120.3(4) . . ?
O8 C24 C25 126.9(4) . . ?
O8 C24 C23 114.7(4) . . ?
C25 C24 C23 118.4(4) . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C23 O7 C27 118.1(3) . . ?
O7 C27 H271 109.5 . . ?
O7 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
O7 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 O8 C28 117.2(3) . . ?
O8 C28 C29 105.3(3) . . ?
O8 C28 H281 110.7 . . ?
C29 C28 H281 110.7 . . ?
O8 C28 H282 110.7 . . ?
C29 C28 H282 110.7 . . ?
H281 C28 H282 108.8 . . ?
C30 C29 C34 118.2(4) . . ?
C30 C29 C28 118.8(5) . . ?
C34 C29 C28 122.9(5) . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 118.7(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.8(5) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C35A O9A H9OA 109.5 . . ?
O9A C35A C36A 123.8(15) . . ?
O9A C35A H351 106.4 . . ?
C36A C35A H351 106.4 . . ?
O9A C35A H352 106.4 . . ?
C36A C35A H352 106.4 . . ?
H351 C35A H352 106.5 . . ?
C37A C36A C35A 120.5(15) . . ?
C37A C36A H361 107.2 . . ?
C35A C36A H361 107.2 . . ?
C37A C36A H362 107.2 . . ?
C35A C36A H362 107.2 . . ?
H361 C36A H362 106.8 . . ?
C38A C37A C36A 129.5(17) . . ?
C38A C37A H371 104.9 . . ?
C36A C37A H371 104.9 . . ?
C38A C37A H372 104.9 . . ?
C36A C37A H372 104.9 . . ?
H371 C37A H372 105.8 . . ?
C37A C38A H381 109.5 . . ?
C37A C38A H382 109.5 . . ?
H381 C38A H382 109.5 . . ?
C37A C38A H383 109.5 . . ?
H381 C38A H383 109.5 . . ?
H382 C38A H383 109.5 . . ?
C35B O9B H9OB 109.5 . . ?
O9B C35B C36B 124.6(14) . . ?
O9B C35B H353 106.2 . . ?
C36B C35B H353 106.2 . . ?
O9B C35B H354 106.2 . . ?
C36B C35B H354 106.2 . . ?
H353 C35B H354 106.4 . . ?
C35B C36B C37B 122.7(11) . . ?
C35B C36B H363 106.6 . . ?
C37B C36B H363 106.6 . . ?
C35B C36B H364 106.6 . . ?
C37B C36B H364 106.6 . . ?
H363 C36B H364 106.6 . . ?
C36B C37B C38B 122.1(13) . . ?
C36B C37B H373 106.8 . . ?
C38B C37B H373 106.8 . . ?
C36B C37B H374 106.8 . . ?
C38B C37B H374 106.8 . . ?
H373 C37B H374 106.7 . . ?
C37B C38B H384 109.5 . . ?
C37B C38B H385 109.5 . . ?
H384 C38B H385 109.5 . . ?
C37B C38B H386 109.5 . . ?
H384 C38B H386 109.5 . . ?
H385 C38B H386 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 1.286(5) . ?
O1 H1O 0.8200 . ?
O2 C1 1.248(5) . ?
C1 C2 1.468(5) . ?
C2 C3 1.325(5) . ?
C2 C19 1.470(5) . ?
C3 C4 1.449(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.373(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 O3 1.350(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.365(4) . ?
C7 O4 1.370(4) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O3 C10 1.431(4) . ?
C10 H101 0.9600 . ?
C10 H102 0.9600 . ?
C10 H103 0.9600 . ?
O4 C11 1.429(4) . ?
C11 C12 1.491(5) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C12 C17 1.343(5) . ?
C12 C13 1.376(5) . ?
C13 C14 1.401(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O5 C18 1.255(6) . ?
O5 H5O 0.8200 . ?
O6 C18 1.274(6) . ?
O6 H6O 0.8200 . ?
C18 C19 1.501(6) . ?
C19 C20 1.338(5) . ?
C20 C21 1.473(5) . ?
C20 H20 0.9300 . ?
C21 C26 1.386(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9300 . ?
C23 O7 1.362(4) . ?
C23 C24 1.399(5) . ?
C24 O8 1.361(4) . ?
C24 C25 1.379(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O7 C27 1.408(4) . ?
C27 H271 0.9600 . ?
C27 H272 0.9600 . ?
C27 H273 0.9600 . ?
O8 C28 1.441(4) . ?
C28 C29 1.476(5) . ?
C28 H281 0.9700 . ?
C28 H282 0.9700 . ?
C29 C30 1.362(5) . ?
C29 C34 1.364(6) . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O9A C35A 1.444(12) . ?
O9A H9OA 0.8200 . ?
C35A C36A 1.475(12) . ?
C35A H351 0.9700 . ?
C35A H352 0.9700 . ?
C36A C37A 1.445(13) . ?
C36A H361 0.9700 . ?
C36A H362 0.9700 . ?
C37A C38A 1.408(12) . ?
C37A H371 0.9700 . ?
C37A H372 0.9700 . ?
C38A H381 0.9600 . ?
C38A H382 0.9600 . ?
C38A H383 0.9600 . ?
O9B C35B 1.439(12) . ?
O9B H9OB 0.8200 . ?
C35B C36B 1.454(12) . ?
C35B H353 0.9700 . ?
C35B H354 0.9700 . ?
C36B C37B 1.454(12) . ?
C36B H363 0.9700 . ?
C36B H364 0.9700 . ?
C37B C38B 1.465(13) . ?
C37B H373 0.9700 . ?
C37B H374 0.9700 . ?
C38B H384 0.9600 . ?
C38B H385 0.9600 . ?
C38B H386 0.9600 . ?
