#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/36/2223671.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_2223671
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-bromomethyl-1H-indole-1-carboxylate
;
_journal_coeditor_code           CI2911
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2796
_journal_paper_doi               10.1107/S1600536809041567
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H26 Br N O6'
_chemical_formula_moiety         'C22 H26 Br N O6'
_chemical_formula_sum            'C22 H26 Br N O6'
_chemical_formula_weight         480.35
_chemical_name_systematic
;
tert-Butyl
3-[2,2-bis(ethoxycarbonyl)vinyl]-2-bromomethyl-1H-indole-1-carboxylate
;
_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                111.984(3)
_cell_angle_beta                 105.841(2)
_cell_angle_gamma                106.926(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8682(3)
_cell_length_b                   11.1094(4)
_cell_length_c                   11.5699(6)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.8
_cell_measurement_theta_min      2.1
_cell_volume                     1118.51(9)
_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  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.81
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7056
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0401
_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)+(0.0566P)²+0.1525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5490
_reflns_number_total             8669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2911.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               2223671
_cod_database_fobs_code          2223671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C2 0.09184(16) 0.74325(17) 1.16827(16) 0.0342(3) Uani d . 1 . .
C C3 0.07086(19) 0.8044(2) 1.28578(19) 0.0441(4) Uani d . 1 . .
H H3 0.1358 0.8307 1.3725 0.053 Uiso calc R 1 . .
C C4 -0.0521(2) 0.8242(2) 1.2671(2) 0.0537(5) Uani d . 1 . .
H H4 -0.0694 0.8659 1.3435 0.064 Uiso calc R 1 . .
C C5 -0.14938(19) 0.7836(2) 1.1379(2) 0.0528(5) Uani d . 1 . .
H H5 -0.2299 0.7997 1.1293 0.063 Uiso calc R 1 . .
C C6 -0.12946(17) 0.7201(2) 1.0217(2) 0.0427(4) Uani d . 1 . .
H H6 -0.1966 0.6909 0.9349 0.051 Uiso calc R 1 . .
C C7 -0.00584(15) 0.70013(16) 1.03705(17) 0.0341(3) Uani d . 1 . .
C C8 0.04611(15) 0.63561(16) 0.94006(16) 0.0328(3) Uani d . 1 . .
C C9 0.17083(15) 0.63964(16) 1.01285(15) 0.0323(3) Uani d . 1 . .
C C10 0.31912(16) 0.73467(18) 1.26701(16) 0.0365(3) Uani d . 1 . .
C C11 0.51726(16) 0.67167(19) 1.32235(17) 0.0391(3) Uani d . 1 . .
C C12 0.5566(2) 0.5718(3) 1.2261(2) 0.0578(5) Uani d . 1 . .
H H12A 0.4829 0.4747 1.1791 0.087 Uiso calc R 1 . .
H H12B 0.6448 0.5760 1.2782 0.087 Uiso calc R 1 . .
H H12C 0.5671 0.6010 1.1598 0.087 Uiso calc R 1 . .
C C13 0.4815(2) 0.6177(3) 1.4162(2) 0.0565(5) Uani d . 1 . .
H H13A 0.4495 0.6784 1.4716 0.085 Uiso calc R 1 . .
H H13B 0.5647 0.6199 1.4752 0.085 Uiso calc R 1 . .
H H13C 0.4074 0.5202 1.3616 0.085 Uiso calc R 1 . .
C C14 0.6292(2) 0.8251(2) 1.3980(2) 0.0603(5) Uani d . 1 . .
H H14A 0.6402 0.8560 1.3328 0.090 Uiso calc R 1 . .
H H14B 0.7180 0.8316 1.4517 0.090 Uiso calc R 1 . .
H H14C 0.6009 0.8861 1.4582 0.090 Uiso calc R 1 . .
C C15 -0.02203(15) 0.56833(17) 0.78999(16) 0.0361(3) Uani d . 1 . .
H H15 -0.0246 0.4788 0.7407 0.043 Uiso calc R 1 . .
C C16 -0.08096(15) 0.62017(18) 0.71535(16) 0.0367(3) Uani d . 1 . .
C C17 -0.06921(18) 0.76980(19) 0.77787(18) 0.0425(4) Uani d . 1 . .
C C18 -0.1952(2) 0.9111(2) 0.8069(3) 0.0658(6) Uani d D 1 . .
H H18A -0.1147 0.9770 0.8966 0.079 Uiso calc R 1 . .
H H18B -0.1864 0.9505 0.7460 0.079 Uiso calc R 1 . .
C C19 -0.3273(3) 0.8959(3) 0.8200(4) 0.1028(11) Uani d D 1 . .
H H19A -0.4062 0.8172 0.7355 0.154 Uiso calc R 1 . .
H H19B -0.3367 0.9837 0.8387 0.154 Uiso calc R 1 . .
H H19C -0.3262 0.8766 0.8944 0.154 Uiso calc R 1 . .
C C20 -0.14814(17) 0.5379(2) 0.56162(18) 0.0428(4) Uani d . 1 . .
C C21 -0.2390(2) 0.3118(2) 0.36364(19) 0.0571(5) Uani d . 1 . .
H H21A -0.1787 0.3480 0.3245 0.069 Uiso calc R 1 . .
H H21B -0.3299 0.3122 0.3247 0.069 Uiso calc R 1 . .
C C22 -0.2597(4) 0.1643(3) 0.3329(3) 0.0913(9) Uani d . 1 . .
H H22A -0.1688 0.1647 0.3688 0.137 Uiso calc R 1 . .
H H22B -0.3073 0.1009 0.2347 0.137 Uiso calc R 1 . .
H H22C -0.3165 0.1311 0.3750 0.137 Uiso calc R 1 . .
C C23 0.26606(17) 0.59735(18) 0.95525(16) 0.0373(3) Uani d . 1 . .
H H23A 0.2140 0.5362 0.8558 0.045 Uiso calc R 1 . .
H H23B 0.2997 0.5423 0.9929 0.045 Uiso calc R 1 . .
N N1 0.20188(13) 0.70606(14) 1.15357(13) 0.0331(3) Uani d . 1 . .
O O1 0.38397(12) 0.65566(13) 1.22367(11) 0.0397(2) Uani d . 1 . .
O O2 0.34760(15) 0.81621(16) 1.38221(13) 0.0570(4) Uani d . 1 . .
O O3 -0.19532(13) 0.77004(13) 0.75104(14) 0.0476(3) Uani d . 1 . .
O O4 0.04207(15) 0.87474(16) 0.84512(19) 0.0707(4) Uani d . 1 . .
O O5 -0.17187(14) 0.40133(14) 0.51266(12) 0.0483(3) Uani d . 1 . .
O O6 -0.17445(18) 0.59307(18) 0.49278(15) 0.0668(4) Uani d . 1 . .
Br Br1 0.429587(19) 0.76941(2) 0.99976(2) 0.05385(8) Uani d . 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'
Br Br -0.2901 2.4595 '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
C3 C2 C7 . . 122.51(14) ?
C3 C2 N1 . . 129.77(15) ?
C7 C2 N1 . . 107.63(12) ?
C2 C3 C4 . . 116.62(17) ?
C2 C3 H3 . . 121.7 ?
C4 C3 H3 . . 121.7 ?
C5 C4 C3 . . 121.64(17) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C6 C5 C4 . . 121.34(15) ?
C6 C5 H5 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C5 C6 C7 . . 118.48(17) ?
C5 C6 H6 . . 120.8 ?
C7 C6 H6 . . 120.8 ?
C2 C7 C6 . . 119.38(14) ?
C2 C7 C8 . . 107.57(12) ?
C6 C7 C8 . . 133.01(15) ?
C9 C8 C7 . . 107.60(13) ?
C9 C8 C15 . . 124.17(13) ?
C7 C8 C15 . . 128.12(13) ?
C8 C9 N1 . . 109.10(12) ?
C8 C9 C23 . . 125.35(14) ?
N1 C9 C23 . . 125.16(13) ?
O2 C10 O1 . . 127.84(15) ?
O2 C10 N1 . . 122.20(14) ?
O1 C10 N1 . . 109.93(13) ?
O1 C11 C14 . . 110.16(14) ?
O1 C11 C12 . . 101.60(13) ?
C14 C11 C12 . . 111.45(16) ?
O1 C11 C13 . . 108.63(13) ?
C14 C11 C13 . . 113.56(17) ?
C12 C11 C13 . . 110.76(17) ?
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 . . 127.53(15) ?
C16 C15 H15 . . 116.2 ?
C8 C15 H15 . . 116.2 ?
C15 C16 C20 . . 121.44(15) ?
C15 C16 C17 . . 122.82(15) ?
C20 C16 C17 . . 115.34(14) ?
O4 C17 O3 . . 125.11(17) ?
O4 C17 C16 . . 122.78(16) ?
O3 C17 C16 . . 112.10(14) ?
C19 C18 O3 . . 109.1(2) ?
C19 C18 H18A . . 109.9 ?
O3 C18 H18A . . 109.9 ?
C19 C18 H18B . . 109.9 ?
O3 C18 H18B . . 109.9 ?
H18A C18 H18B . . 108.3 ?
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 . . 125.09(17) ?
O6 C20 C16 . . 122.46(18) ?
O5 C20 C16 . . 112.44(14) ?
O5 C21 C22 . . 107.12(18) ?
O5 C21 H21A . . 110.3 ?
C22 C21 H21A . . 110.3 ?
O5 C21 H21B . . 110.3 ?
C22 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C9 C23 Br1 . . 110.47(11) ?
C9 C23 H23A . . 109.6 ?
Br1 C23 H23A . . 109.6 ?
C9 C23 H23B . . 109.6 ?
Br1 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
C9 N1 C2 . . 108.08(12) ?
C9 N1 C10 . . 129.37(12) ?
C2 N1 C10 . . 122.55(13) ?
C10 O1 C11 . . 120.94(12) ?
C17 O3 C18 . . 116.27(15) ?
C20 O5 C21 . . 116.52(15) ?
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
C2 C3 . 1.389(2) ?
C2 C7 . 1.393(2) ?
C2 N1 . 1.4057(17) ?
C3 C4 . 1.390(2) ?
C3 H3 . 0.93 ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.374(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.399(2) ?
C6 H6 . 0.93 ?
C7 C8 . 1.439(2) ?
C8 C9 . 1.365(2) ?
C8 C15 . 1.458(2) ?
C9 N1 . 1.4017(19) ?
C9 C23 . 1.4701(19) ?
C10 O2 . 1.183(2) ?
C10 O1 . 1.3199(18) ?
C10 N1 . 1.409(2) ?
C11 O1 . 1.4929(17) ?
C11 C14 . 1.498(3) ?
C11 C12 . 1.504(2) ?
C11 C13 . 1.507(2) ?
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 . 1.331(2) ?
C15 H15 . 0.93 ?
C16 C20 . 1.489(2) ?
C16 C17 . 1.493(2) ?
C17 O4 . 1.189(2) ?
C17 O3 . 1.321(2) ?
C18 C19 . 1.452(3) ?
C18 O3 . 1.454(2) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 O6 . 1.198(2) ?
C20 O5 . 1.318(2) ?
C21 O5 . 1.450(2) ?
C21 C22 . 1.471(4) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 Br1 . 1.9654(17) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
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
C18 H18A O4 2_577 0.97 2.56 3.392(3) 144
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
C7 C2 C3 C4 . . . . -1.5(3) ?
N1 C2 C3 C4 . . . . -177.75(17) ?
C2 C3 C4 C5 . . . . 0.7(3) ?
C3 C4 C5 C6 . . . . 0.8(3) ?
C4 C5 C6 C7 . . . . -1.6(3) ?
C3 C2 C7 C6 . . . . 0.8(2) ?
N1 C2 C7 C6 . . . . 177.74(14) ?
C3 C2 C7 C8 . . . . -177.20(15) ?
N1 C2 C7 C8 . . . . -0.23(17) ?
C5 C6 C7 C2 . . . . 0.8(2) ?
C5 C6 C7 C8 . . . . 178.15(17) ?
C2 C7 C8 C9 . . . . 0.57(17) ?
C6 C7 C8 C9 . . . . -177.01(17) ?
C2 C7 C8 C15 . . . . 176.90(15) ?
C6 C7 C8 C15 . . . . -0.7(3) ?
C7 C8 C9 N1 . . . . -0.68(17) ?
C15 C8 C9 N1 . . . . -177.20(14) ?
C7 C8 C9 C23 . . . . -173.88(15) ?
C15 C8 C9 C23 . . . . 9.6(2) ?
C9 C8 C15 C16 . . . . -136.69(17) ?
C7 C8 C15 C16 . . . . 47.5(3) ?
C8 C15 C16 C20 . . . . -179.46(14) ?
C8 C15 C16 C17 . . . . 8.1(3) ?
C15 C16 C17 O4 . . . . 57.9(3) ?
C20 C16 C17 O4 . . . . -115.0(2) ?
C15 C16 C17 O3 . . . . -121.20(17) ?
C20 C16 C17 O3 . . . . 65.95(19) ?
C15 C16 C20 O6 . . . . -163.84(17) ?
C17 C16 C20 O6 . . . . 9.1(2) ?
C15 C16 C20 O5 . . . . 15.1(2) ?
C17 C16 C20 O5 . . . . -171.97(14) ?
C8 C9 C23 Br1 . . . . 101.19(16) ?
N1 C9 C23 Br1 . . . . -70.93(17) ?
C8 C9 N1 C2 . . . . 0.55(17) ?
C23 C9 N1 C2 . . . . 173.76(14) ?
C8 C9 N1 C10 . . . . -179.59(15) ?
C23 C9 N1 C10 . . . . -6.4(3) ?
C3 C2 N1 C9 . . . . 176.49(17) ?
C7 C2 N1 C9 . . . . -0.18(17) ?
C3 C2 N1 C10 . . . . -3.4(3) ?
C7 C2 N1 C10 . . . . 179.95(14) ?
O2 C10 N1 C9 . . . . 164.58(17) ?
O1 C10 N1 C9 . . . . -17.1(2) ?
O2 C10 N1 C2 . . . . -15.6(3) ?
O1 C10 N1 C2 . . . . 162.71(14) ?
O2 C10 O1 C11 . . . . -5.6(3) ?
N1 C10 O1 C11 . . . . 176.24(13) ?
C14 C11 O1 C10 . . . . -57.2(2) ?
C12 C11 O1 C10 . . . . -175.45(16) ?
C13 C11 O1 C10 . . . . 67.7(2) ?
O4 C17 O3 C18 . . . . 1.3(3) ?
C16 C17 O3 C18 . . . . -179.61(16) ?
C19 C18 O3 C17 . . . . -156.5(2) ?
O6 C20 O5 C21 . . . . -1.9(3) ?
C16 C20 O5 C21 . . . . 179.18(14) ?
C22 C21 O5 C20 . . . . -177.9(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24743533
