#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/04/2230443.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_2230443
loop_
_publ_author_name
'Ellis, Trevor K.'
'Clayton, Jr, Stephen M.'
'Powell, Douglas R.'
'Taylor, Richard W.'
_publ_section_title
;
 21-(4-Methylphenylsulfonyl)-4,7,13,16-tetraoxa-1,10,21-triazabicyclo[8.8.5]tricosane-19,23-dione:
 an N-tosylated macrobicyclic dilactam
;
_journal_coeditor_code           PK2323
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1533
_journal_paper_doi               10.1107/S1600536811018873
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H35 N3 O8 S'
_chemical_formula_moiety         'C23 H35 N3 O8 S'
_chemical_formula_sum            'C23 H35 N3 O8 S'
_chemical_formula_weight         513.60
_chemical_name_systematic
;
21-(4-Methylphenylsulfonyl)-4,7,13,16-tetraoxa-1,10,21-
triazabicyclo[8.8.5]tricosane-19,23-dione
;
_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                 112.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.807(2)
_cell_length_b                   20.096(3)
_cell_length_c                   10.3305(17)
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.39
_cell_volume                     2448.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0555
_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)+(0.0900P)²+] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3651
_reflns_number_total             5330
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2323.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230443
_cod_database_fobs_code          2230443
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 1.09333(5) 0.25045(3) 0.83451(6) 0.01752(16) Uani d . 1 1 . .
O O31 1.09605(15) 0.22025(8) 0.71044(17) 0.0212(4) Uani d . 1 1 . .
O O32 1.08925(14) 0.20910(8) 0.94505(17) 0.0213(4) Uani d . 1 1 . .
O O33 0.79170(15) 0.24397(8) 0.79188(18) 0.0237(4) Uani d . 1 1 . .
O O34 1.03764(15) 0.42449(8) 0.72294(18) 0.0233(4) Uani d . 1 1 . .
N N1 0.77810(17) 0.31622(9) 0.9521(2) 0.0190(4) Uani d . 1 1 . .
C C2 0.6686(2) 0.28984(12) 0.9424(3) 0.0235(6) Uani d . 1 1 . .
H H2A 0.6390 0.3198 0.9962 0.028 Uiso calc R 1 1 . .
H H2B 0.6823 0.2460 0.9897 0.028 Uiso calc R 1 1 . .
C C3 0.5777(2) 0.28131(12) 0.7980(3) 0.0232(6) Uani d . 1 1 . .
H H3A 0.5988 0.2448 0.7484 0.028 Uiso calc R 1 1 . .
H H3B 0.5054 0.2691 0.8057 0.028 Uiso calc R 1 1 . .
O O4 0.56315(14) 0.34114(8) 0.72001(18) 0.0247(4) Uani d . 1 1 . .
C C5 0.4764(2) 0.33533(14) 0.5853(3) 0.0296(6) Uani d . 1 1 . .
H H5A 0.4018 0.3350 0.5931 0.036 Uiso calc R 1 1 . .
H H5B 0.4850 0.2928 0.5419 0.036 Uiso calc R 1 1 . .
C C6 0.4817(2) 0.39256(15) 0.4942(3) 0.0322(7) Uani d . 1 1 . .
H H6A 0.4072 0.3971 0.4149 0.039 Uiso calc R 1 1 . .
H H6B 0.4961 0.4341 0.5499 0.039 Uiso calc R 1 1 . .
O O7 0.56706(15) 0.38508(10) 0.43936(19) 0.0326(5) Uani d . 1 1 . .
C C8 0.6766(2) 0.40118(12) 0.5372(3) 0.0240(6) Uani d . 1 1 . .
H H8A 0.7052 0.3655 0.6084 0.029 Uiso calc R 1 1 . .
H H8B 0.6745 0.4433 0.5859 0.029 Uiso calc R 1 1 . .
C C9 0.7540(2) 0.40869(12) 0.4576(3) 0.0215(5) Uani d . 1 1 . .
H H9A 0.7651 0.3647 0.4217 0.026 Uiso calc R 1 1 . .
H H9B 0.7177 0.4384 0.3759 0.026 Uiso calc R 1 1 . .
N N10 0.86434(17) 0.43611(9) 0.5476(2) 0.0200(4) Uani d . 1 1 . .
C C11 0.8809(2) 0.50799(11) 0.5374(3) 0.0230(6) Uani d . 1 1 . .
H H11A 0.8792 0.5180 0.4428 0.028 Uiso calc R 1 1 . .
H H11B 0.9570 0.5203 0.6070 0.028 Uiso calc R 1 1 . .
C C12 0.7929(2) 0.55061(12) 0.5623(3) 0.0244(6) Uani d . 1 1 . .
H H12A 0.8161 0.5978 0.5666 0.029 Uiso calc R 1 1 . .
H H12B 0.7198 0.5457 0.4808 0.029 Uiso calc R 1 1 . .
O O13 0.77576(15) 0.53522(8) 0.68612(17) 0.0226(4) Uani d . 1 1 . .
C C14 0.8673(2) 0.55091(12) 0.8130(3) 0.0239(6) Uani d . 1 1 . .
H H14A 0.8822 0.5994 0.8183 0.029 Uiso calc R 1 1 . .
H H14B 0.9367 0.5275 0.8177 0.029 Uiso calc R 1 1 . .
C C15 0.8367(2) 0.52969(11) 0.9315(3) 0.0236(6) Uani d . 1 1 . .
H H15A 0.8870 0.5517 1.0194 0.028 Uiso calc R 1 1 . .
H H15B 0.7574 0.5426 0.9125 0.028 Uiso calc R 1 1 . .
O O16 0.84885(15) 0.45891(8) 0.94636(17) 0.0215(4) Uani d . 1 1 . .
C C17 0.8009(2) 0.43394(11) 1.0383(3) 0.0229(5) Uani d . 1 1 . .
H H17A 0.7174 0.4381 0.9943 0.027 Uiso calc R 1 1 . .
H H17B 0.8286 0.4601 1.1265 0.027 Uiso calc R 1 1 . .
C C18 0.8337(2) 0.36153(11) 1.0704(3) 0.0207(5) Uani d . 1 1 . .
H H18A 0.9168 0.3574 1.1002 0.025 Uiso calc R 1 1 . .
H H18B 0.8146 0.3474 1.1504 0.025 Uiso calc R 1 1 . .
C C19 0.8310(2) 0.29040(11) 0.8733(2) 0.0192(5) Uani d . 1 1 . .
C C20 0.9430(2) 0.32263(11) 0.8889(2) 0.0180(5) Uani d . 1 1 . .
H H20A 0.9327 0.3714 0.8783 0.022 Uiso calc R 1 1 . .
H H20B 1.0005 0.3135 0.9842 0.022 Uiso calc R 1 1 . .
N N21 0.98335(17) 0.29775(9) 0.7851(2) 0.0180(4) Uani d . 1 1 . .
C C22 0.9321(2) 0.32465(11) 0.6440(2) 0.0195(5) Uani d . 1 1 . .
H H22A 0.8500 0.3144 0.6043 0.023 Uiso calc R 1 1 . .
H H22B 0.9664 0.3031 0.5838 0.023 Uiso calc R 1 1 . .
C C23 0.9485(2) 0.40027(12) 0.6426(2) 0.0197(5) Uani d . 1 1 . .
C C24 1.2164(2) 0.29981(11) 0.9071(3) 0.0189(5) Uani d . 1 1 . .
C C25 1.2716(2) 0.30417(12) 1.0509(3) 0.0219(5) Uani d . 1 1 . .
H H25 1.2430 0.2814 1.1107 0.026 Uiso calc R 1 1 . .
C C26 1.3687(2) 0.34197(12) 1.1071(3) 0.0251(6) Uani d . 1 1 . .
H H26 1.4071 0.3450 1.2063 0.030 Uiso calc R 1 1 . .
C C27 1.4114(2) 0.37568(12) 1.0212(3) 0.0254(6) Uani d . 1 1 . .
C C28 1.3541(2) 0.37067(12) 0.8774(3) 0.0278(6) Uani d . 1 1 . .
H H28 1.3826 0.3936 0.8176 0.033 Uiso calc R 1 1 . .
C C29 1.2567(2) 0.33334(12) 0.8185(3) 0.0238(6) Uani d . 1 1 . .
H H29 1.2180 0.3306 0.7193 0.029 Uiso calc R 1 1 . .
C C30 1.5165(2) 0.41723(14) 1.0863(3) 0.0348(7) Uani d . 1 1 . .
H H30A 1.5386 0.4349 1.0123 0.052 Uiso d R 1 1 . .
H H30B 1.5780 0.3897 1.1507 0.052 Uiso d R 1 1 . .
H H30C 1.5014 0.4542 1.1385 0.052 Uiso d R 1 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'
S S 0.1246 0.1234 '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
O32 S1 O31 . . 119.36(10) ?
O32 S1 N21 . . 107.27(10) ?
O31 S1 N21 . . 106.89(10) ?
O32 S1 C24 . . 107.00(11) ?
O31 S1 C24 . . 106.83(11) ?
N21 S1 C24 . . 109.24(11) ?
C19 N1 C2 . . 120.8(2) ?
C19 N1 C18 . . 123.1(2) ?
C2 N1 C18 . . 114.95(19) ?
N1 C2 C3 . . 117.4(2) ?
N1 C2 H2A . . 108.0 ?
C3 C2 H2A . . 108.0 ?
N1 C2 H2B . . 108.0 ?
C3 C2 H2B . . 108.0 ?
H2A C2 H2B . . 107.2 ?
O4 C3 C2 . . 110.3(2) ?
O4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
O4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C5 O4 C3 . . 111.67(19) ?
O4 C5 C6 . . 110.2(2) ?
O4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
O4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
O7 C6 C5 . . 113.4(2) ?
O7 C6 H6A . . 108.9 ?
C5 C6 H6A . . 108.9 ?
O7 C6 H6B . . 108.9 ?
C5 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
C8 O7 C6 . . 113.3(2) ?
O7 C8 C9 . . 108.1(2) ?
O7 C8 H8A . . 110.1 ?
C9 C8 H8A . . 110.1 ?
O7 C8 H8B . . 110.1 ?
C9 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.4 ?
N10 C9 C8 . . 111.4(2) ?
N10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
N10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
C23 N10 C9 . . 124.1(2) ?
C23 N10 C11 . . 118.7(2) ?
C9 N10 C11 . . 117.10(19) ?
N10 C11 C12 . . 113.9(2) ?
N10 C11 H11A . . 108.8 ?
C12 C11 H11A . . 108.8 ?
N10 C11 H11B . . 108.8 ?
C12 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
O13 C12 C11 . . 114.7(2) ?
O13 C12 H12A . . 108.6 ?
C11 C12 H12A . . 108.6 ?
O13 C12 H12B . . 108.6 ?
C11 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
C14 O13 C12 . . 115.17(19) ?
O13 C14 C15 . . 108.1(2) ?
O13 C14 H14A . . 110.1 ?
C15 C14 H14A . . 110.1 ?
O13 C14 H14B . . 110.1 ?
C15 C14 H14B . . 110.1 ?
H14A C14 H14B . . 108.4 ?
O16 C15 C14 . . 108.70(19) ?
O16 C15 H15A . . 109.9 ?
C14 C15 H15A . . 109.9 ?
O16 C15 H15B . . 109.9 ?
C14 C15 H15B . . 109.9 ?
H15A C15 H15B . . 108.3 ?
C17 O16 C15 . . 111.61(17) ?
O16 C17 C18 . . 109.52(19) ?
O16 C17 H17A . . 109.8 ?
C18 C17 H17A . . 109.8 ?
O16 C17 H17B . . 109.8 ?
C18 C17 H17B . . 109.8 ?
H17A C17 H17B . . 108.2 ?
N1 C18 C17 . . 114.2(2) ?
N1 C18 H18A . . 108.7 ?
C17 C18 H18A . . 108.7 ?
N1 C18 H18B . . 108.7 ?
C17 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
O33 C19 N1 . . 122.5(2) ?
O33 C19 C20 . . 120.9(2) ?
N1 C19 C20 . . 116.5(2) ?
N21 C20 C19 . . 111.60(19) ?
N21 C20 H20A . . 109.3 ?
C19 C20 H20A . . 109.3 ?
N21 C20 H20B . . 109.3 ?
C19 C20 H20B . . 109.3 ?
H20A C20 H20B . . 108.0 ?
C20 N21 C22 . . 117.56(18) ?
C20 N21 S1 . . 119.35(16) ?
C22 N21 S1 . . 122.47(16) ?
N21 C22 C23 . . 111.63(19) ?
N21 C22 H22A . . 109.3 ?
C23 C22 H22A . . 109.3 ?
N21 C22 H22B . . 109.3 ?
C23 C22 H22B . . 109.3 ?
H22A C22 H22B . . 108.0 ?
O34 C23 N10 . . 123.5(2) ?
O34 C23 C22 . . 118.9(2) ?
N10 C23 C22 . . 117.5(2) ?
C25 C24 C29 . . 120.9(2) ?
C25 C24 S1 . . 119.50(19) ?
C29 C24 S1 . . 119.57(19) ?
C24 C25 C26 . . 119.3(2) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C25 C26 C27 . . 121.1(2) ?
C25 C26 H26 . . 119.5 ?
C27 C26 H26 . . 119.5 ?
C28 C27 C26 . . 118.5(2) ?
C28 C27 C30 . . 122.0(2) ?
C26 C27 C30 . . 119.6(2) ?
C29 C28 C27 . . 121.7(2) ?
C29 C28 H28 . . 119.2 ?
C27 C28 H28 . . 119.2 ?
C28 C29 C24 . . 118.6(2) ?
C28 C29 H29 . . 120.7 ?
C24 C29 H29 . . 120.7 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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
S1 O32 . 1.4295(16) ?
S1 O31 . 1.4308(16) ?
S1 N21 . 1.608(2) ?
S1 C24 . 1.763(2) ?
O33 C19 . 1.226(3) ?
O34 C23 . 1.220(3) ?
N1 C19 . 1.349(3) ?
N1 C2 . 1.465(3) ?
N1 C18 . 1.467(3) ?
C2 C3 . 1.502(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 O4 . 1.418(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
O4 C5 . 1.406(3) ?
C5 C6 . 1.505(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 O7 . 1.421(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
O7 C8 . 1.410(3) ?
C8 C9 . 1.523(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 N10 . 1.463(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
N10 C23 . 1.349(3) ?
N10 C11 . 1.470(3) ?
C11 C12 . 1.516(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 O13 . 1.414(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
O13 C14 . 1.412(3) ?
C14 C15 . 1.486(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 O16 . 1.433(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
O16 C17 . 1.408(3) ?
C17 C18 . 1.515(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.523(3) ?
C20 N21 . 1.449(3) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
N21 C22 . 1.450(3) ?
C22 C23 . 1.535(3) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C24 C25 . 1.377(3) ?
C24 C29 . 1.388(3) ?
C25 C26 . 1.378(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.386(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.380(4) ?
C27 C30 . 1.502(4) ?
C28 C29 . 1.377(4) ?
C28 H28 . 0.9500 ?
C29 H29 . 0.9500 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
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
C19 N1 C2 C3 . . . . -49.0(3) ?
C18 N1 C2 C3 . . . . 142.7(2) ?
N1 C2 C3 O4 . . . . -51.6(3) ?
C2 C3 O4 C5 . . . . -178.5(2) ?
C3 O4 C5 C6 . . . . -166.4(2) ?
O4 C5 C6 O7 . . . . 78.8(3) ?
C5 C6 O7 C8 . . . . -79.4(3) ?
C6 O7 C8 C9 . . . . -165.6(2) ?
O7 C8 C9 N10 . . . . 170.55(19) ?
C8 C9 N10 C23 . . . . 79.0(3) ?
C8 C9 N10 C11 . . . . -97.8(2) ?
C23 N10 C11 C12 . . . . -121.6(2) ?
C9 N10 C11 C12 . . . . 55.4(3) ?
N10 C11 C12 O13 . . . . 50.6(3) ?
C11 C12 O13 C14 . . . . 68.8(3) ?
C12 O13 C14 C15 . . . . -178.22(18) ?
O13 C14 C15 O16 . . . . 76.8(2) ?
C14 C15 O16 C17 . . . . -168.7(2) ?
C15 O16 C17 C18 . . . . -170.2(2) ?
C19 N1 C18 C17 . . . . 103.2(3) ?
C2 N1 C18 C17 . . . . -88.9(2) ?
O16 C17 C18 N1 . . . . -70.9(3) ?
C2 N1 C19 O33 . . . . -0.6(4) ?
C18 N1 C19 O33 . . . . 166.6(2) ?
C2 N1 C19 C20 . . . . 178.53(19) ?
C18 N1 C19 C20 . . . . -14.2(3) ?
O33 C19 C20 N21 . . . . 7.8(3) ?
N1 C19 C20 N21 . . . . -171.41(19) ?
C19 C20 N21 C22 . . . . 79.0(2) ?
C19 C20 N21 S1 . . . . -109.7(2) ?
O32 S1 N21 C20 . . . . 36.3(2) ?
O31 S1 N21 C20 . . . . 165.43(17) ?
C24 S1 N21 C20 . . . . -79.33(19) ?
O32 S1 N21 C22 . . . . -152.89(18) ?
O31 S1 N21 C22 . . . . -23.8(2) ?
C24 S1 N21 C22 . . . . 91.5(2) ?
C20 N21 C22 C23 . . . . 59.8(3) ?
S1 N21 C22 C23 . . . . -111.2(2) ?
C9 N10 C23 O34 . . . . -175.5(2) ?
C11 N10 C23 O34 . . . . 1.3(4) ?
C9 N10 C23 C22 . . . . 7.2(3) ?
C11 N10 C23 C22 . . . . -176.0(2) ?
N21 C22 C23 O34 . . . . 36.9(3) ?
N21 C22 C23 N10 . . . . -145.7(2) ?
O32 S1 C24 C25 . . . . -14.6(2) ?
O31 S1 C24 C25 . . . . -143.47(19) ?
N21 S1 C24 C25 . . . . 101.2(2) ?
O32 S1 C24 C29 . . . . 164.98(18) ?
O31 S1 C24 C29 . . . . 36.1(2) ?
N21 S1 C24 C29 . . . . -79.2(2) ?
C29 C24 C25 C26 . . . . -0.5(4) ?
S1 C24 C25 C26 . . . . 178.99(18) ?
C24 C25 C26 C27 . . . . 0.2(4) ?
C25 C26 C27 C28 . . . . 0.1(4) ?
C25 C26 C27 C30 . . . . 179.1(2) ?
C26 C27 C28 C29 . . . . 0.0(4) ?
C30 C27 C28 C29 . . . . -178.9(2) ?
C27 C28 C29 C24 . . . . -0.4(4) ?
C25 C24 C29 C28 . . . . 0.7(4) ?
S1 C24 C29 C28 . . . . -178.89(19) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656727
