#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/13/2221310.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_2221310
loop_
_publ_author_name
'Thenmozhi, M.'
'Kavitha, T.'
'Dhayalan, V.'
'Mohanakrishnan, A. K.'
'Ponnuswamy, M. N.'
_publ_section_title
;
 tert-Butyl
 3-[2,2-bis(ethoxycarbonyl)vinyl]-2-methyl-1H-indole-1-carboxylate
;
_journal_coeditor_code           CI2766
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o825
_journal_paper_doi               10.1107/S1600536809009635
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H27 N O6'
_chemical_formula_moiety         'C22 H27 N O6'
_chemical_formula_sum            'C22 H27 N O6'
_chemical_formula_weight         401.45
_chemical_name_systematic
'tert-Butyl 3-[2,2-bis(ethoxycarbonyl)vinyl]-2-methyl-1H-indole-1-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1933(3)
_cell_length_b                   21.8495(6)
_cell_length_c                   10.7676(3)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.1
_cell_volume                     2148.93(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24241
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0485
_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)+(0.0561P)²+0.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                3534
_reflns_number_total             4766
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2766.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221310
_cod_database_fobs_code          2221310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
O O1 0.11345(14) 0.63504(5) 0.68637(11) 0.0507(3) Uani d . 1 . .
O O2 0.00198(17) 0.68868(6) 0.52523(12) 0.0639(4) Uani d . 1 . .
O O3 0.39872(13) 0.51263(5) 0.24128(12) 0.0508(3) Uani d . 1 . .
O O4 0.34111(19) 0.43222(8) 0.11765(15) 0.0797(5) Uani d . 1 . .
O O5 0.3720(2) 0.33528(7) 0.4564(2) 0.0942(6) Uani d D 1 . .
O O6 0.49107(19) 0.34337(7) 0.2910(2) 0.0947(6) Uani d . 1 . .
N N1 0.09171(14) 0.59345(5) 0.49600(12) 0.0370(3) Uani d . 1 . .
C C2 0.03282(17) 0.58731(7) 0.37025(14) 0.0378(3) Uani d . 1 . .
C C3 -0.06844(19) 0.62313(8) 0.29745(16) 0.0482(4) Uani d . 1 . .
H H3 -0.1061 0.6587 0.3287 0.058 Uiso calc R 1 . .
C C4 -0.1107(2) 0.60389(9) 0.17750(17) 0.0572(5) Uani d . 1 . .
H H4 -0.1775 0.6273 0.1263 0.069 Uiso calc R 1 . .
C C5 -0.0566(2) 0.55057(10) 0.13070(16) 0.0571(5) Uani d . 1 . .
H H5 -0.0877 0.5387 0.0490 0.069 Uiso calc R 1 . .
C C6 0.0423(2) 0.51497(9) 0.20315(16) 0.0491(4) Uani d . 1 . .
H H6 0.0776 0.4790 0.1715 0.059 Uiso calc R 1 . .
C C7 0.08915(17) 0.53353(7) 0.32463(14) 0.0386(3) Uani d . 1 . .
C C8 0.18327(17) 0.50633(7) 0.42574(15) 0.0381(3) Uani d . 1 . .
C C9 0.18175(16) 0.54260(7) 0.52819(14) 0.0368(3) Uani d . 1 . .
C C10 0.06355(18) 0.64434(7) 0.56895(15) 0.0425(4) Uani d . 1 . .
C C11 0.1044(2) 0.68359(8) 0.78201(17) 0.0514(4) Uani d . 1 . .
C C12 0.1872(3) 0.65426(12) 0.89548(19) 0.0792(7) Uani d . 1 . .
H H12A 0.1399 0.6167 0.9140 0.119 Uiso calc R 1 . .
H H12B 0.1885 0.6815 0.9655 0.119 Uiso calc R 1 . .
H H12C 0.2857 0.6459 0.8792 0.119 Uiso calc R 1 . .
C C13 0.1810(2) 0.74056(9) 0.7464(2) 0.0657(5) Uani d . 1 . .
H H13A 0.2768 0.7302 0.7256 0.099 Uiso calc R 1 . .
H H13B 0.1897 0.7687 0.8153 0.099 Uiso calc R 1 . .
H H13C 0.1256 0.7592 0.6754 0.099 Uiso calc R 1 . .
C C14 -0.0535(2) 0.69411(10) 0.7993(2) 0.0672(6) Uani d . 1 . .
H H14A -0.1032 0.7120 0.7248 0.101 Uiso calc R 1 . .
H H14B -0.0595 0.7213 0.8686 0.101 Uiso calc R 1 . .
H H14C -0.0986 0.6558 0.8157 0.101 Uiso calc R 1 . .
C C15 0.26345(17) 0.44895(7) 0.42693(16) 0.0431(4) Uani d . 1 A .
H H15 0.2655 0.4263 0.5002 0.052 Uiso calc R 1 . .
C C16 0.33461(18) 0.42406(7) 0.33802(17) 0.0465(4) Uani d . 1 . .
C C17 0.35749(19) 0.45525(8) 0.21940(18) 0.0513(4) Uani d . 1 A .
C C18 0.4202(3) 0.55038(11) 0.1348(2) 0.0752(6) Uani d . 1 . .
H H18A 0.3363 0.5474 0.0718 0.090 Uiso calc R 1 . .
H H18B 0.5067 0.5373 0.0981 0.090 Uiso calc R 1 . .
C C19 0.4382(4) 0.61385(13) 0.1811(3) 0.1133(11) Uani d . 1 . .
H H19A 0.3498 0.6270 0.2128 0.170 Uiso calc R 1 . .
H H19B 0.4585 0.6402 0.1139 0.170 Uiso calc R 1 . .
H H19C 0.5179 0.6156 0.2468 0.170 Uiso calc R 1 . .
C C20 0.4073(2) 0.36390(8) 0.3563(2) 0.0626(5) Uani d . 1 A .
C C21A 0.4535(8) 0.2800(2) 0.5168(11) 0.093(2) Uani d PDU 0.580(10) A 1
H H21A 0.5473 0.2741 0.4853 0.111 Uiso calc PR 0.580(10) A 1
H H21B 0.4684 0.2836 0.6071 0.111 Uiso calc PR 0.580(10) A 1
C C22A 0.3500(8) 0.2300(3) 0.4765(13) 0.089(3) Uani d PDU 0.420(10) A 1
H H22A 0.3897 0.1917 0.5081 0.134 Uiso calc PR 0.420(10) A 1
H H22B 0.3350 0.2286 0.3869 0.134 Uiso calc PR 0.420(10) A 1
H H22C 0.2582 0.2374 0.5084 0.134 Uiso calc PR 0.420(10) A 1
C C21B 0.4319(10) 0.2723(3) 0.4519(9) 0.0645(19) Uani d PDU 0.420(10) A 2
H H21C 0.3936 0.2511 0.3760 0.077 Uiso calc PR 0.420(10) A 2
H H21D 0.5380 0.2724 0.4591 0.077 Uiso calc PR 0.420(10) A 2
C C22B 0.3768(8) 0.2453(3) 0.5638(9) 0.096(2) Uani d PDU 0.580(10) A 2
H H22D 0.4068 0.2033 0.5719 0.144 Uiso calc PR 0.580(10) A 2
H H22E 0.2718 0.2475 0.5552 0.144 Uiso calc PR 0.580(10) A 2
H H22F 0.4160 0.2675 0.6369 0.144 Uiso calc PR 0.580(10) A 2
C C23 0.26713(19) 0.53322(8) 0.65178(16) 0.0478(4) Uani d . 1 . .
H H23A 0.3283 0.4978 0.6487 0.072 Uiso calc R 1 . .
H H23B 0.2014 0.5273 0.7139 0.072 Uiso calc R 1 . .
H H23C 0.3271 0.5685 0.6729 0.072 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 O1 C11 . . 121.09(13) ?
C17 O3 C18 . . 117.53(16) ?
C20 O5 C21B . . 106.6(3) ?
C20 O5 C21A . . 124.6(4) ?
C10 N1 C9 . . 129.03(13) ?
C10 N1 C2 . . 122.65(12) ?
C9 N1 C2 . . 108.28(12) ?
C3 C2 C7 . . 121.85(15) ?
C3 C2 N1 . . 130.54(15) ?
C7 C2 N1 . . 107.54(13) ?
C4 C3 C2 . . 117.33(16) ?
C4 C3 H3 . . 121.3 ?
C2 C3 H3 . . 121.3 ?
C3 C4 C5 . . 121.69(17) ?
C3 C4 H4 . . 119.2 ?
C5 C4 H4 . . 119.2 ?
C6 C5 C4 . . 120.87(17) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 118.98(17) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C6 C7 C2 . . 119.28(15) ?
C6 C7 C8 . . 133.34(15) ?
C2 C7 C8 . . 107.25(13) ?
C9 C8 C7 . . 108.20(13) ?
C9 C8 C15 . . 123.19(14) ?
C7 C8 C15 . . 128.55(15) ?
C8 C9 N1 . . 108.70(13) ?
C8 C9 C23 . . 126.54(14) ?
N1 C9 C23 . . 124.65(14) ?
O2 C10 O1 . . 127.26(15) ?
O2 C10 N1 . . 122.20(15) ?
O1 C10 N1 . . 110.53(13) ?
O1 C11 C13 . . 110.46(15) ?
O1 C11 C14 . . 109.02(15) ?
C13 C11 C14 . . 113.14(17) ?
O1 C11 C12 . . 101.26(14) ?
C13 C11 C12 . . 110.58(18) ?
C14 C11 C12 . . 111.74(19) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C8 . . 129.37(16) ?
C16 C15 H15 . . 115.3 ?
C8 C15 H15 . . 115.3 ?
C15 C16 C20 . . 121.19(18) ?
C15 C16 C17 . . 123.98(15) ?
C20 C16 C17 . . 114.67(16) ?
O4 C17 O3 . . 124.32(19) ?
O4 C17 C16 . . 125.33(18) ?
O3 C17 C16 . . 110.35(15) ?
O3 C18 C19 . . 106.8(2) ?
O3 C18 H18A . . 110.4 ?
C19 C18 H18A . . 110.4 ?
O3 C18 H18B . . 110.4 ?
C19 C18 H18B . . 110.4 ?
H18A C18 H18B . . 108.6 ?
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 O5 . . 122.79(19) ?
O6 C20 C16 . . 124.8(2) ?
O5 C20 C16 . . 112.41(17) ?
C22A C21A O5 . . 101.0(5) ?
C22A C21A H21A . . 111.6 ?
O5 C21A H21A . . 111.6 ?
C22A C21A H21B . . 111.6 ?
O5 C21A H21B . . 111.6 ?
H21A C21A H21B . . 109.4 ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C22B C21B O5 . . 100.4(4) ?
C22B C21B H21C . . 111.7 ?
O5 C21B H21C . . 111.7 ?
C22B C21B H21D . . 111.7 ?
O5 C21B H21D . . 111.7 ?
H21C C21B H21D . . 109.5 ?
C21B C22B H22D . . 109.5 ?
C21B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C9 C23 H23A . . 109.5 ?
C9 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C9 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.311(2) ?
O1 C11 . 1.4874(19) ?
O2 C10 . 1.1917(19) ?
O3 C17 . 1.323(2) ?
O3 C18 . 1.444(2) ?
O4 C17 . 1.200(2) ?
O5 C20 . 1.318(3) ?
O5 C21B . 1.484(6) ?
O5 C21A . 1.528(6) ?
O6 C20 . 1.188(2) ?
N1 C10 . 1.402(2) ?
N1 C9 . 1.4053(19) ?
N1 C2 . 1.4065(19) ?
C2 C3 . 1.389(2) ?
C2 C7 . 1.396(2) ?
C3 C4 . 1.372(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.371(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.390(2) ?
C6 H6 . 0.93 ?
C7 C8 . 1.440(2) ?
C8 C9 . 1.360(2) ?
C8 C15 . 1.454(2) ?
C9 C23 . 1.481(2) ?
C11 C13 . 1.501(3) ?
C11 C14 . 1.502(3) ?
C11 C12 . 1.507(3) ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 C16 . 1.335(2) ?
C15 H15 . 0.93 ?
C16 C20 . 1.478(2) ?
C16 C17 . 1.484(3) ?
C18 C19 . 1.477(4) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C21A C22A . 1.481(7) ?
C21A H21A . 0.97 ?
C21A H21B . 0.97 ?
C22A H22A . 0.96 ?
C22A H22B . 0.96 ?
C22A H22C . 0.96 ?
C21B C22B . 1.482(6) ?
C21B H21C . 0.97 ?
C21B H21D . 0.97 ?
C22B H22D . 0.96 ?
C22B H22E . 0.96 ?
C22B H22F . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
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
C23 H23C O6 3_666 0.96 2.55 3.503(3) 171
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C2 C3 . . . . -6.4(3) ?
C9 N1 C2 C3 . . . . 175.54(17) ?
C10 N1 C2 C7 . . . . 176.75(14) ?
C9 N1 C2 C7 . . . . -1.29(16) ?
C7 C2 C3 C4 . . . . -0.5(3) ?
N1 C2 C3 C4 . . . . -176.98(17) ?
C2 C3 C4 C5 . . . . 0.8(3) ?
C3 C4 C5 C6 . . . . -0.2(3) ?
C4 C5 C6 C7 . . . . -0.7(3) ?
C5 C6 C7 C2 . . . . 0.9(3) ?
C5 C6 C7 C8 . . . . 176.11(18) ?
C3 C2 C7 C6 . . . . -0.3(2) ?
N1 C2 C7 C6 . . . . 176.85(14) ?
C3 C2 C7 C8 . . . . -176.65(15) ?
N1 C2 C7 C8 . . . . 0.51(17) ?
C6 C7 C8 C9 . . . . -175.13(18) ?
C2 C7 C8 C9 . . . . 0.47(18) ?
C6 C7 C8 C15 . . . . 2.0(3) ?
C2 C7 C8 C15 . . . . 177.64(15) ?
C7 C8 C9 N1 . . . . -1.27(17) ?
C15 C8 C9 N1 . . . . -178.63(14) ?
C7 C8 C9 C23 . . . . -177.64(15) ?
C15 C8 C9 C23 . . . . 5.0(3) ?
C10 N1 C9 C8 . . . . -176.27(15) ?
C2 N1 C9 C8 . . . . 1.60(17) ?
C10 N1 C9 C23 . . . . 0.2(2) ?
C2 N1 C9 C23 . . . . 178.06(15) ?
C11 O1 C10 O2 . . . . -3.5(3) ?
C11 O1 C10 N1 . . . . 176.67(14) ?
C9 N1 C10 O2 . . . . 168.77(17) ?
C2 N1 C10 O2 . . . . -8.8(3) ?
C9 N1 C10 O1 . . . . -11.4(2) ?
C2 N1 C10 O1 . . . . 171.02(14) ?
C10 O1 C11 C13 . . . . -57.4(2) ?
C10 O1 C11 C14 . . . . 67.5(2) ?
C10 O1 C11 C12 . . . . -174.57(17) ?
C9 C8 C15 C16 . . . . -143.93(18) ?
C7 C8 C15 C16 . . . . 39.3(3) ?
C8 C15 C16 C20 . . . . -178.54(16) ?
C8 C15 C16 C17 . . . . 6.3(3) ?
C18 O3 C17 O4 . . . . 2.3(3) ?
C18 O3 C17 C16 . . . . -177.62(16) ?
C15 C16 C17 O4 . . . . -135.4(2) ?
C20 C16 C17 O4 . . . . 49.2(3) ?
C15 C16 C17 O3 . . . . 44.5(2) ?
C20 C16 C17 O3 . . . . -130.88(16) ?
C17 O3 C18 C19 . . . . 169.7(2) ?
C21B O5 C20 O6 . . . . -10.6(5) ?
C21A O5 C20 O6 . . . . 13.0(5) ?
C21B O5 C20 C16 . . . . 170.9(5) ?
C21A O5 C20 C16 . . . . -165.5(4) ?
C15 C16 C20 O6 . . . . -167.6(2) ?
C17 C16 C20 O6 . . . . 8.0(3) ?
C15 C16 C20 O5 . . . . 10.9(3) ?
C17 C16 C20 O5 . . . . -173.58(18) ?
C20 O5 C21A C22A . . . . -105.2(6) ?
C21B O5 C21A C22A . . . . -49.7(9) ?
C20 O5 C21B C22B . . . . -176.8(5) ?
C21A O5 C21B C22B . . . . 48.2(9) ?
