#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/36/4023604.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_4023604
loop_
_publ_author_name
'Ravindranath Nasi'
'Brian O. Patrick'
'Lyann Sim'
'David R. Rose'
'B. Mario Pinto'
_publ_section_title
;
 Studies Directed toward the Stereochemical Structure Determination of
 the Naturally Occurring Glucosidase Inhibitor, Kotalanol: Synthesis
 and Inhibitory Activities against Human Maltase Glucoamylase of
 Seven-Carbon, Chain-Extended Homologues of Salacinol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6172
_journal_page_last               6181
_journal_paper_doi               10.1021/jo800855n
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C41 H48 O9'
_chemical_formula_weight         684.79
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3050(13)
_cell_length_b                   14.0637(10)
_cell_length_c                   19.9902(18)
_cell_measurement_reflns_used    4964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      2.34
_cell_volume                     3740.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27968
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                4134
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800855n-file004.cif
_cod_data_source_block           Compound_27
_cod_database_code               4023604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5693(2) 0.24905(19) 0.40848(14) 0.0621(7) Uani 1 1 d . . .
H1A H 0.5891 0.2416 0.3621 0.075 Uiso 1 1 calc R . .
H1B H 0.6269 0.2335 0.4362 0.075 Uiso 1 1 calc R . .
C2 C 0.53911(17) 0.35224(16) 0.42087(12) 0.0451(6) Uani 1 1 d . . .
H2 H 0.5349 0.3650 0.4690 0.054 Uiso 1 1 calc R . .
C3 C 0.43847(16) 0.37135(15) 0.38738(11) 0.0404(6) Uani 1 1 d . . .
H3 H 0.4483 0.3666 0.3389 0.048 Uiso 1 1 calc R . .
C4 C 0.39301(16) 0.46722(15) 0.40198(11) 0.0409(5) Uani 1 1 d . . .
H4 H 0.4328 0.5161 0.3792 0.049 Uiso 1 1 calc R . .
C5 C 0.28521(16) 0.47507(16) 0.37897(11) 0.0439(6) Uani 1 1 d . . .
H5 H 0.2448 0.4295 0.4045 0.053 Uiso 1 1 calc R . .
C6 C 0.26904(17) 0.45625(15) 0.30557(12) 0.0465(6) Uani 1 1 d . . .
H6 H 0.2868 0.3898 0.2967 0.056 Uiso 1 1 calc R . .
C7 C 0.16030(18) 0.47115(18) 0.28382(14) 0.0604(7) Uani 1 1 d . . .
H7A H 0.1348 0.5306 0.3016 0.072 Uiso 1 1 calc R . .
H7B H 0.1560 0.4734 0.2354 0.072 Uiso 1 1 calc R . .
C8 C 0.70214(19) 0.4260(2) 0.41932(15) 0.0712(8) Uani 1 1 d . . .
H8A H 0.7396 0.3674 0.4136 0.085 Uiso 1 1 calc R . .
H8B H 0.6950 0.4380 0.4669 0.085 Uiso 1 1 calc R . .
C9 C 0.75728(18) 0.50608(17) 0.38724(14) 0.0540(7) Uani 1 1 d . . .
C10 C 0.8162(2) 0.5659(2) 0.42418(16) 0.0828(9) Uani 1 1 d . . .
H10 H 0.8211 0.5568 0.4701 0.099 Uiso 1 1 calc R . .
C11 C 0.8683(3) 0.6391(2) 0.3951(2) 0.1011(11) Uani 1 1 d . . .
H11 H 0.9082 0.6785 0.4214 0.121 Uiso 1 1 calc R . .
C12 C 0.8622(3) 0.6543(3) 0.3286(3) 0.0959(12) Uani 1 1 d . . .
H12 H 0.8977 0.7039 0.3089 0.115 Uiso 1 1 calc R . .
C13 C 0.8040(3) 0.5968(3) 0.29087(18) 0.0956(11) Uani 1 1 d . . .
H13 H 0.7988 0.6071 0.2450 0.115 Uiso 1 1 calc R . .
C14 C 0.7521(3) 0.5228(2) 0.32002(16) 0.0779(8) Uani 1 1 d . . .
H14 H 0.7128 0.4834 0.2934 0.093 Uiso 1 1 calc R . .
C15 C 0.36117(19) 0.57568(16) 0.49116(12) 0.0520(7) Uani 1 1 d . . .
C16 C 0.3668(2) 0.57811(18) 0.56662(13) 0.0731(9) Uani 1 1 d . . .
H16A H 0.3199 0.5332 0.5849 0.110 Uiso 1 1 calc R . .
H16B H 0.3505 0.6408 0.5822 0.110 Uiso 1 1 calc R . .
H16C H 0.4336 0.5618 0.5807 0.110 Uiso 1 1 calc R . .
C17 C 0.5229(2) 0.6464(2) 0.47604(16) 0.0841(9) Uani 1 1 d . . .
H17A H 0.5322 0.6582 0.5229 0.126 Uiso 1 1 calc R . .
H17B H 0.5565 0.6948 0.4506 0.126 Uiso 1 1 calc R . .
H17C H 0.5503 0.5853 0.4648 0.126 Uiso 1 1 calc R . .
C18 C 0.2547(2) 0.59130(17) 0.46363(15) 0.0606(7) Uani 1 1 d . . .
C19 C 0.2200(2) 0.69504(18) 0.46742(18) 0.0948(11) Uani 1 1 d . . .
H19A H 0.1541 0.7006 0.4483 0.142 Uiso 1 1 calc R . .
H19B H 0.2661 0.7345 0.4430 0.142 Uiso 1 1 calc R . .
H19C H 0.2181 0.7150 0.5133 0.142 Uiso 1 1 calc R . .
C20 C 0.0899(2) 0.5262(3) 0.4850(2) 0.1151(13) Uani 1 1 d . . .
H20A H 0.0576 0.5805 0.5045 0.173 Uiso 1 1 calc R . .
H20B H 0.0601 0.4691 0.5022 0.173 Uiso 1 1 calc R . .
H20C H 0.0818 0.5281 0.4372 0.173 Uiso 1 1 calc R . .
C21 C 0.0005(2) 0.4040(2) 0.29342(19) 0.0971(11) Uani 1 1 d . . .
H21A H -0.0080 0.4075 0.2453 0.117 Uiso 1 1 calc R . .
H21B H -0.0246 0.4627 0.3127 0.117 Uiso 1 1 calc R . .
C22 C -0.0580(2) 0.32194(19) 0.32033(18) 0.0646(8) Uani 1 1 d . . .
C23 C -0.0544(2) 0.2970(2) 0.38589(18) 0.0766(9) Uani 1 1 d . . .
H23 H -0.0118 0.3296 0.4148 0.092 Uiso 1 1 calc R . .
C24 C -0.1133(3) 0.2238(3) 0.41021(19) 0.0893(10) Uani 1 1 d . . .
H24 H -0.1102 0.2077 0.4553 0.107 Uiso 1 1 calc R . .
C25 C -0.1751(3) 0.1756(2) 0.3690(3) 0.0942(12) Uani 1 1 d . . .
H25 H -0.2148 0.1266 0.3857 0.113 Uiso 1 1 calc R . .
C26 C -0.1796(2) 0.1986(2) 0.3035(2) 0.0898(11) Uani 1 1 d . . .
H26 H -0.2224 0.1653 0.2751 0.108 Uiso 1 1 calc R . .
C27 C -0.1205(2) 0.2717(2) 0.27837(17) 0.0822(9) Uani 1 1 d . . .
H27 H -0.1231 0.2868 0.2331 0.099 Uiso 1 1 calc R . .
C28 C 0.3585(2) 0.48038(19) 0.20210(13) 0.0659(8) Uani 1 1 d . . .
H28A H 0.3926 0.5302 0.1774 0.079 Uiso 1 1 calc R . .
H28B H 0.2963 0.4663 0.1788 0.079 Uiso 1 1 calc R . .
C29 C 0.4230(2) 0.39351(19) 0.20173(11) 0.0544(7) Uani 1 1 d . . .
C30 C 0.3838(3) 0.3047(2) 0.18865(14) 0.0769(9) Uani 1 1 d . . .
H30 H 0.3157 0.2982 0.1792 0.092 Uiso 1 1 calc R . .
C31 C 0.4453(4) 0.2248(2) 0.18945(17) 0.0922(11) Uani 1 1 d . . .
H31 H 0.4181 0.1651 0.1807 0.111 Uiso 1 1 calc R . .
C32 C 0.5455(3) 0.2335(2) 0.20301(16) 0.0871(11) Uani 1 1 d . . .
H32 H 0.5868 0.1801 0.2028 0.105 Uiso 1 1 calc R . .
C33 C 0.5843(2) 0.3209(2) 0.21684(14) 0.0762(9) Uani 1 1 d . . .
H33 H 0.6523 0.3271 0.2265 0.091 Uiso 1 1 calc R . .
C34 C 0.5239(2) 0.39973(19) 0.21662(12) 0.0606(7) Uani 1 1 d . . .
H34 H 0.5516 0.4587 0.2267 0.073 Uiso 1 1 calc R . .
C35 C 0.40280(19) 0.20923(16) 0.38652(12) 0.0485(6) Uani 1 1 d . . .
H35 H 0.4210 0.2128 0.3391 0.058 Uiso 1 1 calc R . .
C36 C 0.3212(2) 0.13723(17) 0.39416(12) 0.0503(6) Uani 1 1 d . . .
C37 C 0.2213(2) 0.1635(2) 0.39221(14) 0.0654(8) Uani 1 1 d . . .
H37 H 0.2046 0.2277 0.3916 0.078 Uiso 1 1 calc R . .
C38 C 0.1452(2) 0.0960(2) 0.39111(15) 0.0791(9) Uani 1 1 d . . .
H38 H 0.0782 0.1148 0.3901 0.095 Uiso 1 1 calc R . .
C39 C 0.1702(3) 0.0011(3) 0.39145(16) 0.0881(10) Uani 1 1 d . . .
H39 H 0.1199 -0.0448 0.3895 0.106 Uiso 1 1 calc R . .
C40 C 0.2682(3) -0.0257(2) 0.39468(15) 0.0835(10) Uani 1 1 d . . .
H40 H 0.2844 -0.0900 0.3960 0.100 Uiso 1 1 calc R . .
C41 C 0.3442(2) 0.04143(18) 0.39609(13) 0.0656(8) Uani 1 1 d . . .
H41 H 0.4110 0.0221 0.3983 0.079 Uiso 1 1 calc R . .
O1 O 0.48901(13) 0.18428(12) 0.42310(9) 0.0605(5) Uani 1 1 d . . .
O2 O 0.36813(11) 0.29905(10) 0.40681(7) 0.0439(4) Uani 1 1 d . . .
O3 O 0.60637(12) 0.41693(12) 0.38969(8) 0.0567(5) Uani 1 1 d . . .
O4 O 0.39678(12) 0.48464(10) 0.47270(8) 0.0467(4) Uani 1 1 d . . .
O5 O 0.41932(14) 0.64768(11) 0.46095(8) 0.0596(5) Uani 1 1 d . . .
O6 O 0.19436(14) 0.52767(13) 0.50108(10) 0.0774(6) Uani 1 1 d . . .
O7 O 0.25030(12) 0.56892(10) 0.39427(9) 0.0551(4) Uani 1 1 d . . .
O8 O 0.10341(13) 0.39392(11) 0.30877(9) 0.0673(5) Uani 1 1 d . . .
O9 O 0.33490(12) 0.51510(11) 0.26746(8) 0.0509(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 C2 111.99(19) . . ?
O1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O3 C2 C3 104.38(17) . . ?
O3 C2 C1 111.83(19) . . ?
C3 C2 C1 109.2(2) . . ?
O3 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
C1 C2 H2 110.4 . . ?
O2 C3 C4 108.65(17) . . ?
O2 C3 C2 109.25(17) . . ?
C4 C3 C2 115.24(19) . . ?
O2 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
O4 C4 C3 109.24(17) . . ?
O4 C4 C5 108.71(18) . . ?
C3 C4 C5 112.81(19) . . ?
O4 C4 H4 108.7 . . ?
C3 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
O7 C5 C6 108.88(18) . . ?
O7 C5 C4 108.08(18) . . ?
C6 C5 C4 114.81(18) . . ?
O7 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
O9 C6 C5 109.31(18) . . ?
O9 C6 C7 110.54(18) . . ?
C5 C6 C7 112.9(2) . . ?
O9 C6 H6 108.0 . . ?
C5 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
O8 C7 C6 107.55(18) . . ?
O8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
O8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O3 C8 C9 109.4(2) . . ?
O3 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C14 C9 C10 117.0(3) . . ?
C14 C9 C8 121.9(3) . . ?
C10 C9 C8 121.0(3) . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 121.4(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O5 C15 O4 110.76(18) . . ?
O5 C15 C16 112.6(2) . . ?
O4 C15 C16 105.3(2) . . ?
O5 C15 C18 104.5(2) . . ?
O4 C15 C18 110.19(19) . . ?
C16 C15 C18 113.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O7 110.6(2) . . ?
O6 C18 C19 113.9(2) . . ?
O7 C18 C19 104.3(2) . . ?
O6 C18 C15 104.1(2) . . ?
O7 C18 C15 110.8(2) . . ?
C19 C18 C15 113.3(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 110.5(2) . . ?
O8 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O8 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 C21 121.9(3) . . ?
C27 C22 C21 119.5(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.1(3) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O9 C28 C29 114.22(19) . . ?
O9 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
O9 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C34 117.8(3) . . ?
C30 C29 C28 121.7(3) . . ?
C34 C29 C28 120.4(2) . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
O2 C35 O1 110.02(19) . . ?
O2 C35 C36 109.98(19) . . ?
O1 C35 C36 111.8(2) . . ?
O2 C35 H35 108.3 . . ?
O1 C35 H35 108.3 . . ?
C36 C35 H35 108.3 . . ?
C37 C36 C41 118.4(3) . . ?
C37 C36 C35 121.1(2) . . ?
C41 C36 C35 120.2(2) . . ?
C36 C37 C38 121.3(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 120.2(3) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C35 O1 C1 110.09(18) . . ?
C35 O2 C3 110.17(17) . . ?
C8 O3 C2 116.27(19) . . ?
C15 O4 C4 113.56(16) . . ?
C15 O5 C17 115.8(2) . . ?
C18 O6 C20 116.2(3) . . ?
C18 O7 C5 113.48(17) . . ?
C21 O8 C7 111.4(2) . . ?
C6 O9 C28 115.15(19) . . ?
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 O1 1.434(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O3 1.420(3) . ?
C2 C3 1.521(3) . ?
C2 H2 0.9800 . ?
C3 O2 1.435(2) . ?
C3 C4 1.506(3) . ?
C3 H3 0.9800 . ?
C4 O4 1.436(2) . ?
C4 C5 1.510(3) . ?
C4 H4 0.9800 . ?
C5 O7 1.432(3) . ?
C5 C6 1.506(3) . ?
C5 H5 0.9800 . ?
C6 O9 1.426(3) . ?
C6 C7 1.525(3) . ?
C6 H6 0.9800 . ?
C7 O8 1.415(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O3 1.411(3) . ?
C8 C9 1.489(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.366(4) . ?
C9 C10 1.367(4) . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.349(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.410(3) . ?
C15 O4 1.414(3) . ?
C15 C16 1.511(3) . ?
C15 C18 1.535(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O5 1.410(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.416(3) . ?
C18 O7 1.423(3) . ?
C18 C19 1.532(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O6 1.427(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O8 1.410(3) . ?
C21 C22 1.493(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.357(4) . ?
C22 C27 1.376(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.347(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O9 1.430(3) . ?
C28 C29 1.493(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.378(4) . ?
C29 C34 1.379(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.362(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O2 1.405(2) . ?
C35 O1 1.405(3) . ?
C35 C36 1.493(3) . ?
C35 H35 0.9800 . ?
C36 C37 1.380(4) . ?
C36 C41 1.382(3) . ?
C37 C38 1.387(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.359(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
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 O3 -163.78(19) . . . . ?
O1 C1 C2 C3 -48.8(3) . . . . ?
O3 C2 C3 O2 170.29(16) . . . . ?
C1 C2 C3 O2 50.6(2) . . . . ?
O3 C2 C3 C4 -67.1(2) . . . . ?
C1 C2 C3 C4 173.2(2) . . . . ?
O2 C3 C4 O4 75.2(2) . . . . ?
C2 C3 C4 O4 -47.7(2) . . . . ?
O2 C3 C4 C5 -45.8(2) . . . . ?
C2 C3 C4 C5 -168.74(19) . . . . ?
O4 C4 C5 O7 59.6(2) . . . . ?
C3 C4 C5 O7 -179.08(17) . . . . ?
O4 C4 C5 C6 -178.68(17) . . . . ?
C3 C4 C5 C6 -57.4(2) . . . . ?
O7 C5 C6 O9 68.4(2) . . . . ?
C4 C5 C6 O9 -52.9(2) . . . . ?
O7 C5 C6 C7 -55.1(2) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
O9 C6 C7 O8 163.70(19) . . . . ?
C5 C6 C7 O8 -73.5(3) . . . . ?
O3 C8 C9 C14 -39.4(4) . . . . ?
O3 C8 C9 C10 141.1(3) . . . . ?
C14 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C8 C9 C14 C13 -179.6(3) . . . . ?
C12 C13 C14 C9 0.6(5) . . . . ?
O5 C15 C18 O6 -172.11(18) . . . . ?
O4 C15 C18 O6 68.9(2) . . . . ?
C16 C15 C18 O6 -49.0(3) . . . . ?
O5 C15 C18 O7 69.0(2) . . . . ?
O4 C15 C18 O7 -50.0(3) . . . . ?
C16 C15 C18 O7 -167.96(19) . . . . ?
O5 C15 C18 C19 -47.9(3) . . . . ?
O4 C15 C18 C19 -166.9(2) . . . . ?
C16 C15 C18 C19 75.2(3) . . . . ?
O8 C21 C22 C23 55.0(4) . . . . ?
O8 C21 C22 C27 -127.4(3) . . . . ?
C27 C22 C23 C24 -1.0(4) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C23 C22 C27 C26 1.3(4) . . . . ?
C21 C22 C27 C26 -176.4(3) . . . . ?
C25 C26 C27 C22 -0.9(5) . . . . ?
O9 C28 C29 C30 103.7(3) . . . . ?
O9 C28 C29 C34 -74.3(3) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
C28 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C29 -0.8(4) . . . . ?
C30 C29 C34 C33 1.6(4) . . . . ?
C28 C29 C34 C33 179.7(2) . . . . ?
O2 C35 C36 C37 25.7(3) . . . . ?
O1 C35 C36 C37 148.2(2) . . . . ?
O2 C35 C36 C41 -161.3(2) . . . . ?
O1 C35 C36 C41 -38.8(3) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?
C35 C36 C37 C38 172.1(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C37 C36 C41 C40 1.3(4) . . . . ?
C35 C36 C41 C40 -171.8(2) . . . . ?
C39 C40 C41 C36 0.0(4) . . . . ?
O2 C35 O1 C1 -64.1(2) . . . . ?
C36 C35 O1 C1 173.39(19) . . . . ?
C2 C1 O1 C35 55.2(3) . . . . ?
O1 C35 O2 C3 67.9(2) . . . . ?
C36 C35 O2 C3 -168.59(18) . . . . ?
C4 C3 O2 C35 172.88(18) . . . . ?
C2 C3 O2 C35 -60.6(2) . . . . ?
C9 C8 O3 C2 -171.6(2) . . . . ?
C3 C2 O3 C8 169.5(2) . . . . ?
C1 C2 O3 C8 -72.6(3) . . . . ?
O5 C15 O4 C4 -60.5(2) . . . . ?
C16 C15 O4 C4 177.5(2) . . . . ?
C18 C15 O4 C4 54.6(2) . . . . ?
C3 C4 O4 C15 176.44(18) . . . . ?
C5 C4 O4 C15 -60.1(2) . . . . ?
O4 C15 O5 C17 -58.7(3) . . . . ?
C16 C15 O5 C17 58.9(3) . . . . ?
C18 C15 O5 C17 -177.3(2) . . . . ?
O7 C18 O6 C20 -60.1(3) . . . . ?
C19 C18 O6 C20 56.9(3) . . . . ?
C15 C18 O6 C20 -179.1(2) . . . . ?
O6 C18 O7 C5 -60.3(3) . . . . ?
C19 C18 O7 C5 176.9(2) . . . . ?
C15 C18 O7 C5 54.6(2) . . . . ?
C6 C5 O7 C18 175.25(19) . . . . ?
C4 C5 O7 C18 -59.4(2) . . . . ?
C22 C21 O8 C7 -179.9(2) . . . . ?
C6 C7 O8 C21 177.4(2) . . . . ?
C5 C6 O9 C28 155.64(19) . . . . ?
C7 C6 O9 C28 -79.5(2) . . . . ?
C29 C28 O9 C6 -69.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658718
