#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150620.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_7150620
loop_
_publ_author_name
'Ribes, Celia'
'Falomir, Eva'
'Murga, Juan'
'Carda, Miguel'
'Alberto Marco, J.'
_publ_section_title
;
 Convergent, stereoselective syntheses of the glycosidase inhibitors
 broussonetines D and M
;
_journal_issue                   7
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1355
_journal_page_last               1360
_journal_paper_doi               10.1039/b821431j
_journal_volume                  7
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C38 H45 N3 O11'
_chemical_formula_sum            'C38 H45 N3 O11'
_chemical_formula_weight         719.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.952(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3976(11)
_cell_length_b                   22.631(3)
_cell_length_c                   10.2340(14)
_cell_measurement_reflns_used    10933
_cell_measurement_temperature    298(2)
_cell_volume                     1895.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.2375
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       0.0091(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.0686
_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)+(0.0665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                2514
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821431j.txt
_cod_data_source_block           str928m
_cod_original_cell_volume        1895.5(4)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7150620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.9184(8) 0.2824(2) 0.5504(6) 0.0654(18) Uani 1 1 d . . .
N1 N 1.0957(7) 0.2251(2) 0.4747(6) 0.0359(15) Uani 1 1 d . . .
C1 C 0.9293(11) 0.2294(4) 0.6239(9) 0.057(2) Uani 1 1 d . . .
H1A H 0.8214 0.2159 0.6295 0.068 Uiso 1 1 calc R . .
H1B H 0.9944 0.2351 0.7141 0.068 Uiso 1 1 calc R . .
O2 O 1.1698(7) 0.1497(2) 0.3572(5) 0.0502(15) Uani 1 1 d . . .
N2 N 1.3279(10) -0.1306(4) 0.4259(9) 0.060(2) Uani 1 1 d . . .
C2 C 1.0092(9) 0.1852(3) 0.5498(8) 0.048(2) Uani 1 1 d . . .
H2 H 0.9243 0.1637 0.4861 0.057 Uiso 1 1 calc R . .
O3 O 1.2535(6) 0.2441(2) 0.3324(5) 0.0490(15) Uani 1 1 d . . .
C3 C 1.1234(9) 0.1402(3) 0.6380(7) 0.037(2) Uani 1 1 d . . .
H3 H 1.1801 0.1175 0.5807 0.045 Uiso 1 1 calc R . .
N3 N 0.9242(12) -0.0960(5) 0.0101(9) 0.079(3) Uani 1 1 d . . .
O4 O 1.1507(6) 0.0578(2) 0.7810(5) 0.0435(14) Uani 1 1 d . . .
C4 C 1.0330(9) 0.0980(3) 0.7089(8) 0.042(2) Uani 1 1 d . . .
H4 H 0.9864 0.1204 0.7734 0.050 Uiso 1 1 calc R . .
O5 O 1.2417(6) 0.1706(2) 0.7359(5) 0.0430(14) Uani 1 1 d . . .
C5 C 0.8980(9) 0.0624(3) 0.6208(7) 0.0395(19) Uani 1 1 d . . .
H5 H 0.8160 0.0891 0.5685 0.047 Uiso 1 1 calc R . .
O6 O 0.9764(6) 0.0292(2) 0.5317(5) 0.0471(15) Uani 1 1 d . . .
C6 C 0.8178(11) 0.0205(4) 0.6992(9) 0.062(3) Uani 1 1 d . . .
H6A H 0.7790 0.0428 0.7668 0.075 Uiso 1 1 calc R . .
H6B H 0.8998 -0.0070 0.7457 0.075 Uiso 1 1 calc R . .
O7 O 0.8075(7) 0.0589(3) 0.3419(6) 0.0657(18) Uani 1 1 d . . .
C7 C 0.6742(11) -0.0152(4) 0.6174(9) 0.061(3) Uani 1 1 d . . .
H7A H 0.7026 -0.0290 0.5359 0.073 Uiso 1 1 calc R . .
H7B H 0.6566 -0.0497 0.6688 0.073 Uiso 1 1 calc R . .
O8 O 1.3779(8) -0.1187(3) 0.5451(8) 0.081(2) Uani 1 1 d . . .
C8 C 0.5230(15) 0.0182(4) 0.5821(13) 0.096(4) Uani 1 1 d . . .
H8A H 0.4726 0.0244 0.6531 0.115 Uiso 1 1 calc R . .
O9 O 1.3901(8) -0.1677(3) 0.3658(7) 0.088(2) Uani 1 1 d . . .
C9 C 0.4508(16) 0.0397(4) 0.4770(13) 0.102(4) Uani 1 1 d . . .
H9A H 0.4925 0.0357 0.4006 0.122 Uiso 1 1 calc R . .
H9B H 0.3536 0.0601 0.4727 0.122 Uiso 1 1 calc R . .
C10 C 1.0499(11) 0.2878(4) 0.4866(8) 0.048(2) Uani 1 1 d . . .
O10 O 0.8205(11) -0.0652(3) -0.0553(7) 0.096(3) Uani 1 1 d . . .
O11 O 0.9729(10) -0.1427(4) -0.0323(8) 0.123(3) Uani 1 1 d . . .
C11 C 1.1863(11) 0.3212(4) 0.5735(10) 0.089(4) Uani 1 1 d . . .
H11A H 1.1693 0.3628 0.5582 0.133 Uiso 1 1 calc R . .
H11B H 1.2878 0.3098 0.5524 0.133 Uiso 1 1 calc R . .
H11C H 1.1899 0.3125 0.6659 0.133 Uiso 1 1 calc R . .
C12 C 0.9824(12) 0.3173(4) 0.3557(9) 0.080(3) Uani 1 1 d . . .
H12A H 0.9108 0.2905 0.2977 0.120 Uiso 1 1 calc R . .
H12B H 1.0705 0.3284 0.3150 0.120 Uiso 1 1 calc R . .
H12C H 0.9226 0.3519 0.3702 0.120 Uiso 1 1 calc R . .
C13 C 1.1710(11) 0.2026(4) 0.3847(8) 0.046(2) Uani 1 1 d . . .
C14 C 1.3595(10) 0.2296(3) 0.2405(9) 0.051(2) Uani 1 1 d . . .
C15 C 1.5015(13) 0.1897(6) 0.3132(12) 0.126(5) Uani 1 1 d . . .
H15A H 1.5718 0.2118 0.3831 0.190 Uiso 1 1 calc R . .
H15B H 1.5626 0.1762 0.2502 0.190 Uiso 1 1 calc R . .
H15C H 1.4580 0.1563 0.3516 0.190 Uiso 1 1 calc R . .
C16 C 1.2570(15) 0.2029(5) 0.1137(11) 0.116(5) Uani 1 1 d . . .
H16A H 1.2258 0.1634 0.1318 0.174 Uiso 1 1 calc R . .
H16B H 1.3193 0.2018 0.0457 0.174 Uiso 1 1 calc R . .
H16C H 1.1608 0.2264 0.0831 0.174 Uiso 1 1 calc R . .
C17 C 1.4171(13) 0.2898(4) 0.2058(10) 0.086(3) Uani 1 1 d . . .
H17A H 1.3263 0.3166 0.1877 0.129 Uiso 1 1 calc R . .
H17B H 1.4624 0.2866 0.1279 0.129 Uiso 1 1 calc R . .
H17C H 1.4991 0.3043 0.2798 0.129 Uiso 1 1 calc R . .
C18 C 1.1744(10) 0.0566(3) 0.9233(7) 0.051(2) Uani 1 1 d . . .
H18A H 1.0701 0.0529 0.9484 0.061 Uiso 1 1 calc R . .
H18B H 1.2264 0.0929 0.9616 0.061 Uiso 1 1 calc R . .
C19 C 1.2814(10) 0.0043(3) 0.9742(8) 0.044(2) Uani 1 1 d . . .
C20 C 1.3760(11) 0.0047(4) 1.1017(9) 0.064(3) Uani 1 1 d . . .
H20 H 1.3763 0.0379 1.1556 0.077 Uiso 1 1 calc R . .
C21 C 1.4737(11) -0.0448(5) 1.1529(11) 0.079(3) Uani 1 1 d . . .
H21 H 1.5363 -0.0449 1.2402 0.094 Uiso 1 1 calc R . .
C22 C 1.4737(14) -0.0926(6) 1.0711(14) 0.093(4) Uani 1 1 d . . .
H22 H 1.5400 -0.1249 1.1018 0.112 Uiso 1 1 calc R . .
C23 C 1.3789(16) -0.0932(5) 0.9470(12) 0.107(4) Uani 1 1 d . . .
H23 H 1.3764 -0.1264 0.8931 0.128 Uiso 1 1 calc R . .
C24 C 1.2857(13) -0.0449(4) 0.8992(10) 0.074(3) Uani 1 1 d . . .
H24 H 1.2228 -0.0458 0.8120 0.089 Uiso 1 1 calc R . .
C25 C 1.3994(10) 0.1780(4) 0.7030(8) 0.062(2) Uani 1 1 d . . .
H25A H 1.4029 0.2157 0.6584 0.075 Uiso 1 1 calc R . .
H25B H 1.4162 0.1469 0.6423 0.075 Uiso 1 1 calc R . .
C26 C 1.5312(9) 0.1758(4) 0.8279(7) 0.043(2) Uani 1 1 d . . .
C27 C 1.5643(12) 0.1238(4) 0.9028(9) 0.060(3) Uani 1 1 d . . .
H27 H 1.5011 0.0904 0.8751 0.072 Uiso 1 1 calc R . .
C28 C 1.6882(16) 0.1207(6) 1.0165(11) 0.088(4) Uani 1 1 d . . .
H28 H 1.7066 0.0854 1.0641 0.106 Uiso 1 1 calc R . .
C29 C 1.7816(13) 0.1671(9) 1.0594(12) 0.103(5) Uani 1 1 d . . .
H29 H 1.8664 0.1642 1.1351 0.123 Uiso 1 1 calc R . .
C30 C 1.7523(15) 0.2192(7) 0.9915(13) 0.111(5) Uani 1 1 d . . .
H30 H 1.8166 0.2520 1.0226 0.133 Uiso 1 1 calc R . .
C31 C 1.6275(12) 0.2244(4) 0.8760(9) 0.070(3) Uani 1 1 d . . .
H31 H 1.6090 0.2604 0.8313 0.085 Uiso 1 1 calc R . .
C32 C 0.9138(10) 0.0277(3) 0.4007(8) 0.043(2) Uani 1 1 d . . .
C33 C 0.9942(9) -0.0196(3) 0.3380(7) 0.0367(19) Uani 1 1 d . . .
C34 C 0.9310(10) -0.0345(3) 0.2028(8) 0.043(2) Uani 1 1 d . . .
H34 H 0.8441 -0.0134 0.1514 0.052 Uiso 1 1 calc R . .
C35 C 0.9984(12) -0.0801(4) 0.1486(8) 0.052(2) Uani 1 1 d . . .
C36 C 1.1277(11) -0.1128(4) 0.2174(10) 0.058(3) Uani 1 1 d . . .
H36 H 1.1714 -0.1439 0.1775 0.070 Uiso 1 1 calc R . .
C37 C 1.1886(10) -0.0972(3) 0.3471(10) 0.048(2) Uani 1 1 d . . .
C38 C 1.1242(9) -0.0511(3) 0.4095(8) 0.041(2) Uani 1 1 d . . .
H38 H 1.1690 -0.0418 0.4987 0.050 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'
N N 0.0061 0.0033 '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
C10 O1 C1 111.0(6) . . ?
C13 N1 C2 119.4(6) . . ?
C13 N1 C10 126.6(6) . . ?
C2 N1 C10 112.1(6) . . ?
O1 C1 C2 106.3(7) . . ?
O9 N2 O8 124.1(8) . . ?
O9 N2 C37 116.9(9) . . ?
O8 N2 C37 118.9(8) . . ?
N1 C2 C1 100.5(6) . . ?
N1 C2 C3 113.2(6) . . ?
C1 C2 C3 115.7(7) . . ?
C13 O3 C14 122.5(6) . . ?
O5 C3 C4 108.4(6) . . ?
O5 C3 C2 109.8(6) . . ?
C4 C3 C2 112.7(6) . . ?
O10 N3 O11 123.7(9) . . ?
O10 N3 C35 119.9(10) . . ?
O11 N3 C35 116.4(10) . . ?
C4 O4 C18 117.6(5) . . ?
O4 C4 C3 106.8(6) . . ?
O4 C4 C5 108.0(6) . . ?
C3 C4 C5 116.3(7) . . ?
C3 O5 C25 115.1(6) . . ?
O6 C5 C6 109.3(6) . . ?
O6 C5 C4 105.4(6) . . ?
C6 C5 C4 112.7(6) . . ?
C32 O6 C5 121.1(6) . . ?
C5 C6 C7 115.8(7) . . ?
C8 C7 C6 113.4(8) . . ?
C9 C8 C7 131.7(14) . . ?
O1 C10 N1 101.5(6) . . ?
O1 C10 C11 110.2(8) . . ?
N1 C10 C11 110.8(7) . . ?
O1 C10 C12 106.0(7) . . ?
N1 C10 C12 114.1(7) . . ?
C11 C10 C12 113.4(8) . . ?
O2 C13 N1 123.5(8) . . ?
O2 C13 O3 124.5(8) . . ?
N1 C13 O3 111.9(7) . . ?
O3 C14 C16 109.2(7) . . ?
O3 C14 C17 102.7(6) . . ?
C16 C14 C17 107.9(8) . . ?
O3 C14 C15 109.5(7) . . ?
C16 C14 C15 114.1(9) . . ?
C17 C14 C15 112.7(8) . . ?
O4 C18 C19 107.7(6) . . ?
C24 C19 C20 117.5(8) . . ?
C24 C19 C18 122.5(8) . . ?
C20 C19 C18 119.9(8) . . ?
C19 C20 C21 120.7(9) . . ?
C22 C21 C20 118.6(10) . . ?
C23 C22 C21 120.4(10) . . ?
C22 C23 C24 120.1(10) . . ?
C19 C24 C23 122.6(9) . . ?
O5 C25 C26 109.8(7) . . ?
C31 C26 C27 116.4(7) . . ?
C31 C26 C25 122.6(8) . . ?
C27 C26 C25 121.1(8) . . ?
C28 C27 C26 121.7(9) . . ?
C29 C28 C27 121.2(11) . . ?
C28 C29 C30 119.4(10) . . ?
C29 C30 C31 121.3(11) . . ?
C26 C31 C30 120.0(9) . . ?
O7 C32 O6 125.3(8) . . ?
O7 C32 C33 124.8(8) . . ?
O6 C32 C33 109.9(7) . . ?
C38 C33 C34 118.7(7) . . ?
C38 C33 C32 121.9(7) . . ?
C34 C33 C32 119.4(7) . . ?
C35 C34 C33 119.0(8) . . ?
C34 C35 C36 123.8(8) . . ?
C34 C35 N3 117.3(9) . . ?
C36 C35 N3 118.9(9) . . ?
C37 C36 C35 116.4(8) . . ?
C36 C37 C38 122.8(8) . . ?
C36 C37 N2 118.7(9) . . ?
C38 C37 N2 118.4(8) . . ?
C33 C38 C37 119.3(7) . . ?
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 C10 1.408(9) . ?
O1 C1 1.409(9) . ?
N1 C13 1.331(10) . ?
N1 C2 1.478(9) . ?
N1 C10 1.483(9) . ?
C1 C2 1.500(10) . ?
O2 C13 1.229(8) . ?
N2 O9 1.224(9) . ?
N2 O8 1.228(9) . ?
N2 C37 1.472(10) . ?
C2 C3 1.543(9) . ?
O3 C13 1.348(9) . ?
O3 C14 1.469(9) . ?
C3 O5 1.420(8) . ?
C3 C4 1.505(10) . ?
N3 O10 1.196(10) . ?
N3 O11 1.247(10) . ?
N3 C35 1.459(11) . ?
O4 C4 1.423(8) . ?
O4 C18 1.425(8) . ?
C4 C5 1.513(9) . ?
O5 C25 1.447(9) . ?
C5 O6 1.450(8) . ?
C5 C6 1.497(10) . ?
O6 C32 1.326(9) . ?
C6 C7 1.534(11) . ?
O7 C32 1.192(8) . ?
C7 C8 1.452(14) . ?
C8 C9 1.212(13) . ?
C10 C11 1.489(10) . ?
C10 C12 1.489(11) . ?
C14 C16 1.513(12) . ?
C14 C17 1.515(10) . ?
C14 C15 1.547(12) . ?
C18 C19 1.507(10) . ?
C19 C24 1.358(10) . ?
C19 C20 1.367(10) . ?
C20 C21 1.419(12) . ?
C21 C22 1.367(14) . ?
C22 C23 1.339(14) . ?
C23 C24 1.369(12) . ?
C25 C26 1.493(10) . ?
C26 C31 1.388(11) . ?
C26 C27 1.398(11) . ?
C27 C28 1.378(13) . ?
C28 C29 1.326(15) . ?
C29 C30 1.362(16) . ?
C30 C31 1.398(14) . ?
C32 C33 1.485(10) . ?
C33 C38 1.370(9) . ?
C33 C34 1.408(9) . ?
C34 C35 1.355(11) . ?
C35 C36 1.371(11) . ?
C36 C37 1.357(11) . ?
C37 C38 1.394(11) . ?
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
C10 O1 C1 C2 -31.7(9) . . . . ?
C13 N1 C2 C1 -173.5(7) . . . . ?
C10 N1 C2 C1 -8.4(8) . . . . ?
C13 N1 C2 C3 62.4(9) . . . . ?
C10 N1 C2 C3 -132.4(7) . . . . ?
O1 C1 C2 N1 22.9(8) . . . . ?
O1 C1 C2 C3 145.2(7) . . . . ?
N1 C2 C3 O5 61.7(8) . . . . ?
C1 C2 C3 O5 -53.5(9) . . . . ?
N1 C2 C3 C4 -177.3(6) . . . . ?
C1 C2 C3 C4 67.4(9) . . . . ?
C18 O4 C4 C3 118.2(7) . . . . ?
C18 O4 C4 C5 -116.0(7) . . . . ?
O5 C3 C4 O4 -60.8(7) . . . . ?
C2 C3 C4 O4 177.5(6) . . . . ?
O5 C3 C4 C5 178.6(6) . . . . ?
C2 C3 C4 C5 56.8(9) . . . . ?
C4 C3 O5 C25 138.0(6) . . . . ?
C2 C3 O5 C25 -98.5(7) . . . . ?
O4 C4 C5 O6 -60.7(7) . . . . ?
C3 C4 C5 O6 59.3(8) . . . . ?
O4 C4 C5 C6 58.4(9) . . . . ?
C3 C4 C5 C6 178.5(7) . . . . ?
C6 C5 O6 C32 106.6(7) . . . . ?
C4 C5 O6 C32 -132.0(7) . . . . ?
O6 C5 C6 C7 -65.9(9) . . . . ?
C4 C5 C6 C7 177.3(7) . . . . ?
C5 C6 C7 C8 -78.6(11) . . . . ?
C6 C7 C8 C9 105.7(14) . . . . ?
C1 O1 C10 N1 24.8(8) . . . . ?
C1 O1 C10 C11 -92.6(8) . . . . ?
C1 O1 C10 C12 144.3(7) . . . . ?
C13 N1 C10 O1 154.9(7) . . . . ?
C2 N1 C10 O1 -9.0(8) . . . . ?
C13 N1 C10 C11 -88.1(10) . . . . ?
C2 N1 C10 C11 108.1(8) . . . . ?
C13 N1 C10 C12 41.3(11) . . . . ?
C2 N1 C10 C12 -122.6(8) . . . . ?
C2 N1 C13 O2 1.8(12) . . . . ?
C10 N1 C13 O2 -161.0(7) . . . . ?
C2 N1 C13 O3 -175.5(6) . . . . ?
C10 N1 C13 O3 21.7(11) . . . . ?
C14 O3 C13 O2 -3.3(12) . . . . ?
C14 O3 C13 N1 174.0(7) . . . . ?
C13 O3 C14 C16 63.2(10) . . . . ?
C13 O3 C14 C17 177.6(7) . . . . ?
C13 O3 C14 C15 -62.4(10) . . . . ?
C4 O4 C18 C19 170.5(6) . . . . ?
O4 C18 C19 C24 -27.8(11) . . . . ?
O4 C18 C19 C20 153.9(7) . . . . ?
C24 C19 C20 C21 -0.4(13) . . . . ?
C18 C19 C20 C21 178.0(8) . . . . ?
C19 C20 C21 C22 1.3(14) . . . . ?
C20 C21 C22 C23 -2.3(17) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C20 C19 C24 C23 0.5(15) . . . . ?
C18 C19 C24 C23 -177.8(10) . . . . ?
C22 C23 C24 C19 -1.6(19) . . . . ?
C3 O5 C25 C26 -146.7(7) . . . . ?
O5 C25 C26 C31 -113.6(9) . . . . ?
O5 C25 C26 C27 66.7(10) . . . . ?
C31 C26 C27 C28 -1.3(13) . . . . ?
C25 C26 C27 C28 178.4(9) . . . . ?
C26 C27 C28 C29 -0.2(17) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C27 C26 C31 C30 1.6(14) . . . . ?
C25 C26 C31 C30 -178.2(10) . . . . ?
C29 C30 C31 C26 -0.4(18) . . . . ?
C5 O6 C32 O7 12.0(12) . . . . ?
C5 O6 C32 C33 -167.1(6) . . . . ?
O7 C32 C33 C38 175.0(8) . . . . ?
O6 C32 C33 C38 -5.9(9) . . . . ?
O7 C32 C33 C34 -8.0(11) . . . . ?
O6 C32 C33 C34 171.1(6) . . . . ?
C38 C33 C34 C35 1.2(10) . . . . ?
C32 C33 C34 C35 -175.9(7) . . . . ?
C33 C34 C35 C36 -0.8(12) . . . . ?
C33 C34 C35 N3 177.1(7) . . . . ?
O10 N3 C35 C34 8.3(13) . . . . ?
O11 N3 C35 C34 -170.5(8) . . . . ?
O10 N3 C35 C36 -173.7(9) . . . . ?
O11 N3 C35 C36 7.5(12) . . . . ?
C34 C35 C36 C37 -0.1(12) . . . . ?
N3 C35 C36 C37 -178.0(8) . . . . ?
C35 C36 C37 C38 0.7(12) . . . . ?
C35 C36 C37 N2 -179.8(7) . . . . ?
O9 N2 C37 C36 6.1(11) . . . . ?
O8 N2 C37 C36 -176.2(8) . . . . ?
O9 N2 C37 C38 -174.4(7) . . . . ?
O8 N2 C37 C38 3.3(11) . . . . ?
C34 C33 C38 C37 -0.7(10) . . . . ?
C32 C33 C38 C37 176.3(7) . . . . ?
C36 C37 C38 C33 -0.3(11) . . . . ?
N2 C37 C38 C33 -179.8(7) . . . . ?
