#------------------------------------------------------------------------------
#$Date: 2015-06-05 02:40:23 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138023 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520297.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_1520297
loop_
_publ_author_name
'Carrasco-Ruiz, Anayeli'
'Tiburcio, Jorge'
_publ_section_title
;
 Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a
 Rotaxane-like Complex.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1858
_journal_page_last               1861
_journal_paper_doi               10.1021/acs.orglett.5b00530
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H30 O14 S2, C28 H30 N4 O4, Br'
_chemical_formula_sum            'C52 H60 Br N4 O18 S2'
_chemical_formula_weight         1173.07
_chemical_name_common            'Pseudorotaxane of propionic acid'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.731(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6011(10)
_cell_length_b                   19.0370(9)
_cell_length_c                   14.4208(5)
_cell_measurement_reflns_used    31551
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.546
_cell_volume                     6633.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35888
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3612
_refine_ls_wR_factor_ref         0.3904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3998
_reflns_number_total             7269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b00530_si_003.cif
_cod_data_source_block           jtk121
_cod_database_code               1520297
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.28392(6) 0.34082(7) 0.34153(10) 0.0486(5) Uani 1 1 d . . .
O5 O 0.2366(2) 0.3333(2) 0.2453(3) 0.0619(11) Uani 1 1 d . . .
O4 O 0.27098(19) 0.3214(2) 0.4261(3) 0.0596(11) Uani 1 1 d . . .
O7 O 0.33151(14) 0.64521(18) 0.4029(3) 0.0458(9) Uani 1 1 d . . .
O1 O 0.3594(2) 0.0975(2) 0.4964(4) 0.0686(13) Uani 1 1 d . . .
H1 H 0.3750 0.0593 0.5082 0.103 Uiso 1 1 calc R U .
O6 O 0.22904(14) 0.60317(18) 0.3203(3) 0.0453(9) Uani 1 1 d . . .
O8 O 0.37687(16) 0.7775(2) 0.5252(3) 0.0569(11) Uani 1 1 d . . .
O3 O 0.3324(2) 0.3073(2) 0.3413(4) 0.0813(15) Uani 1 1 d . . .
C21 C 0.3879(2) 0.6704(3) 0.4373(4) 0.0465(13) Uani 1 1 d . . .
H21A H 0.4036 0.6549 0.3910 0.056 Uiso 1 1 calc R U .
H21B H 0.4106 0.6525 0.5049 0.056 Uiso 1 1 calc R U .
C3 C 0.3246(2) 0.6488(3) 0.6254(4) 0.0490(14) Uani 1 1 d . . .
H3 H 0.3510 0.6843 0.6494 0.059 Uiso 1 1 calc R U .
N1 N 0.27120(17) 0.6654(2) 0.5728(3) 0.0363(9) Uani 1 1 d . . .
C7 C 0.3170(2) 0.4509(2) 0.6294(3) 0.0373(11) Uani 1 1 d . . .
N2 N 0.34488(19) 0.3108(2) 0.6614(3) 0.0436(10) Uani 1 1 d . . .
C1 C 0.2550(2) 0.7402(3) 0.5543(4) 0.0447(12) Uani 1 1 d . . .
H1A H 0.2841 0.7695 0.6023 0.054 Uiso 1 1 calc R U .
H1B H 0.2215 0.7481 0.5641 0.054 Uiso 1 1 calc R U .
C2 C 0.30109(19) 0.5258(3) 0.6096(3) 0.0351(11) Uani 1 1 d . . .
C10 C 0.2953(2) 0.3314(3) 0.6515(4) 0.0442(12) Uani 1 1 d . . .
H10 H 0.2703 0.2988 0.6558 0.053 Uiso 1 1 calc R U .
C23 C 0.4259(2) 0.7883(3) 0.6138(5) 0.0531(14) Uani 1 1 d . . .
H23A H 0.4528 0.8127 0.5962 0.064 Uiso 1 1 calc R U .
H23B H 0.4416 0.7434 0.6438 0.064 Uiso 1 1 calc R U .
C18 C 0.3241(2) 0.5752(3) 0.3900(4) 0.0411(12) Uani 1 1 d . . .
O9 O 0.12913(19) 0.6878(3) 0.2953(4) 0.0808(15) Uani 1 1 d . . .
C11 C 0.2811(2) 0.4006(3) 0.6349(4) 0.0389(11) Uani 1 1 d . . .
H11 H 0.2460 0.4143 0.6270 0.047 Uiso 1 1 calc R U .
C8 C 0.3691(2) 0.4288(3) 0.6398(4) 0.0499(13) Uani 1 1 d . . .
H8 H 0.3945 0.4612 0.6364 0.060 Uiso 1 1 calc R U .
C4 C 0.3407(2) 0.5794(3) 0.6442(4) 0.0457(13) Uani 1 1 d . . .
H4 H 0.3779 0.5682 0.6800 0.055 Uiso 1 1 calc R U .
C12 C 0.3607(3) 0.2348(3) 0.6758(4) 0.0533(14) Uani 1 1 d . . .
H12A H 0.3380 0.2100 0.7031 0.064 Uiso 1 1 calc R U .
H12B H 0.3992 0.2301 0.7239 0.064 Uiso 1 1 calc R U .
C14 C 0.3641(3) 0.1256(3) 0.5804(5) 0.0536(14) Uani 1 1 d . . .
C17 C 0.3666(2) 0.5254(3) 0.4145(4) 0.0485(13) Uani 1 1 d . . .
H17 H 0.4033 0.5404 0.4430 0.058 Uiso 1 1 calc R U .
O2 O 0.3760(3) 0.0924(3) 0.6580(4) 0.107(2) Uani 1 1 d . . .
C13 C 0.3524(3) 0.2029(3) 0.5729(5) 0.0577(15) Uani 1 1 d . . .
H13A H 0.3146 0.2109 0.5239 0.069 Uiso 1 1 calc R U .
H13B H 0.3767 0.2263 0.5480 0.069 Uiso 1 1 calc R U .
C19 C 0.2686(2) 0.5512(3) 0.3457(4) 0.0403(11) Uani 1 1 d . . .
C5 C 0.2463(2) 0.5458(3) 0.5570(4) 0.0395(11) Uani 1 1 d . . .
H5 H 0.2188 0.5117 0.5341 0.047 Uiso 1 1 calc R U .
C25 C 0.1376(3) 0.6465(4) 0.2203(5) 0.0627(17) Uani 1 1 d . . .
H25A H 0.1552 0.6758 0.1876 0.075 Uiso 1 1 calc R U .
H25B H 0.1016 0.6330 0.1685 0.075 Uiso 1 1 calc R U .
C24 C 0.1717(2) 0.5813(3) 0.2585(4) 0.0502(14) Uani 1 1 d . . .
H24A H 0.1579 0.5538 0.2996 0.060 Uiso 1 1 calc R U .
H24B H 0.1699 0.5527 0.2015 0.060 Uiso 1 1 calc R U .
C6 C 0.2322(2) 0.6155(2) 0.5383(4) 0.0380(11) Uani 1 1 d . . .
H6 H 0.1953 0.6281 0.5014 0.046 Uiso 1 1 calc R U .
C22 C 0.3858(3) 0.7496(3) 0.4390(5) 0.0581(15) Uani 1 1 d . . .
H22A H 0.4203 0.7681 0.4415 0.070 Uiso 1 1 calc R U .
H22B H 0.3561 0.7658 0.3761 0.070 Uiso 1 1 calc R U .
C16 C 0.3551(2) 0.4547(3) 0.3969(4) 0.0488(13) Uani 1 1 d . . .
H16 H 0.3838 0.4226 0.4113 0.059 Uiso 1 1 calc R U .
C9 C 0.3828(3) 0.3583(3) 0.6552(4) 0.0542(15) Uani 1 1 d . . .
H9 H 0.4172 0.3429 0.6615 0.065 Uiso 1 1 calc R U .
C20 C 0.2571(2) 0.4807(3) 0.3318(4) 0.0399(11) Uani 1 1 d . . .
H20 H 0.2207 0.4651 0.3052 0.048 Uiso 1 1 calc R U .
C15 C 0.3011(2) 0.4319(3) 0.3581(4) 0.0454(13) Uani 1 1 d . . .
C26 C 0.0859(3) 0.6698(5) 0.3119(6) 0.077(2) Uani 1 1 d . . .
H26A H 0.0906 0.6213 0.3346 0.093 Uiso 1 1 calc R U .
H26B H 0.0535 0.6716 0.2472 0.093 Uiso 1 1 calc R U .
Br1 Br 0.5000 0.38592(18) 0.2500 0.324(3) Uani 1 2 d S T P
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 S1 O3 112.2(3) . .
O5 S1 O4 111.5(3) . .
O3 S1 O4 114.7(3) . .
O5 S1 C15 107.3(2) . .
O3 S1 C15 104.6(3) . .
O4 S1 C15 105.9(2) . .
C18 O7 C21 116.4(4) . .
C14 O1 H1 109.5 . .
C19 O6 C24 116.2(4) . .
C23 O8 C22 114.1(4) . .
O7 C21 C22 107.2(4) . .
O7 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O7 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.5 . .
N1 C3 C4 120.3(5) . .
N1 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 N1 C6 121.1(4) . .
C3 N1 C1 119.3(4) . .
C6 N1 C1 119.5(4) . .
C11 C7 C8 117.8(5) . .
C11 C7 C2 122.1(4) . .
C8 C7 C2 120.1(4) . .
C10 N2 C9 121.3(5) . .
C10 N2 C12 120.7(5) . .
C9 N2 C12 118.0(5) . .
N1 C1 C1 109.5(5) . 7_566
N1 C1 H1A 109.8 . .
C1 C1 H1A 109.8 7_566 .
N1 C1 H1B 109.8 . .
C1 C1 H1B 109.8 7_566 .
H1A C1 H1B 108.2 . .
C5 C2 C4 117.2(5) . .
C5 C2 C7 121.4(4) . .
C4 C2 C7 121.4(4) . .
N2 C10 C11 119.7(5) . .
N2 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
O8 C23 C26 110.0(5) . 7_566
O8 C23 H23A 109.7 . .
C26 C23 H23A 109.7 7_566 .
O8 C23 H23B 109.7 . .
C26 C23 H23B 109.7 7_566 .
H23A C23 H23B 108.2 . .
O7 C18 C17 125.2(5) . .
O7 C18 C19 116.4(4) . .
C17 C18 C19 118.3(5) . .
C26 O9 C25 114.9(6) . .
C10 C11 C7 122.2(5) . .
C10 C11 H11 118.9 . .
C7 C11 H11 118.9 . .
C9 C8 C7 119.4(5) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C3 C4 C2 120.2(5) . .
C3 C4 H4 119.9 . .
C2 C4 H4 119.9 . .
N2 C12 C13 109.4(4) . .
N2 C12 H12A 109.8 . .
C13 C12 H12A 109.8 . .
N2 C12 H12B 109.8 . .
C13 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
O2 C14 O1 122.8(6) . .
O2 C14 C13 123.2(6) . .
O1 C14 C13 114.0(5) . .
C16 C17 C18 121.2(5) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C14 C13 C12 112.2(5) . .
C14 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C20 C19 O6 124.4(5) . .
C20 C19 C18 120.5(5) . .
O6 C19 C18 115.1(4) . .
C6 C5 C2 120.8(5) . .
C6 C5 H5 119.6 . .
C2 C5 H5 119.6 . .
O9 C25 C24 116.1(5) . .
O9 C25 H25A 108.3 . .
C24 C25 H25A 108.3 . .
O9 C25 H25B 108.3 . .
C24 C25 H25B 108.3 . .
H25A C25 H25B 107.4 . .
O6 C24 C25 107.7(5) . .
O6 C24 H24A 110.2 . .
C25 C24 H24A 110.2 . .
O6 C24 H24B 110.2 . .
C25 C24 H24B 110.2 . .
H24A C24 H24B 108.5 . .
N1 C6 C5 120.3(5) . .
N1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O8 C22 C21 113.5(5) . .
O8 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
O8 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C15 C16 C17 119.7(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C8 C9 N2 119.6(5) . .
C8 C9 H9 120.2 . .
N2 C9 H9 120.2 . .
C19 C20 C15 119.6(5) . .
C19 C20 H20 120.2 . .
C15 C20 H20 120.2 . .
C16 C15 C20 120.4(5) . .
C16 C15 S1 121.8(4) . .
C20 C15 S1 117.8(4) . .
O9 C26 C23 117.5(6) . 7_566
O9 C26 H26A 107.9 . .
C23 C26 H26A 107.9 7_566 .
O9 C26 H26B 107.9 . .
C23 C26 H26B 107.9 7_566 .
H26A C26 H26B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.438(5) .
S1 O3 1.440(5) .
S1 O4 1.447(4) .
S1 C15 1.783(6) .
O7 C18 1.349(6) .
O7 C21 1.450(6) .
O1 C14 1.280(7) .
O1 H1 0.8200 .
O6 C19 1.378(6) .
O6 C24 1.469(6) .
O8 C23 1.409(7) .
O8 C22 1.459(7) .
C21 C22 1.508(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C3 N1 1.337(7) .
C3 C4 1.382(8) .
C3 H3 0.9300 .
N1 C6 1.339(6) .
N1 C1 1.480(6) .
C7 C11 1.378(7) .
C7 C8 1.396(7) .
C7 C2 1.482(7) .
N2 C10 1.325(7) .
N2 C9 1.385(8) .
N2 C12 1.497(7) .
C1 C1 1.520(11) 7_566
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C5 1.384(7) .
C2 C4 1.399(7) .
C10 C11 1.363(7) .
C10 H10 0.9300 .
C23 C26 1.471(9) 7_566
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C18 C17 1.403(8) .
C18 C19 1.416(7) .
O9 C26 1.315(8) .
O9 C25 1.428(7) .
C11 H11 0.9300 .
C8 C9 1.384(8) .
C8 H8 0.9300 .
C4 H4 0.9300 .
C12 C13 1.531(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 O2 1.208(7) .
C14 C13 1.498(9) .
C17 C16 1.381(8) .
C17 H17 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C19 C20 1.373(7) .
C5 C6 1.375(7) .
C5 H5 0.9300 .
C25 C24 1.499(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C6 H6 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C16 C15 1.377(8) .
C16 H16 0.9300 .
C9 H9 0.9300 .
C20 C15 1.415(8) .
C20 H20 0.9300 .
C26 C23 1.471(9) 7_566
C26 H26A 0.9700 .
C26 H26B 0.9700 .
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_4
C18 O7 C21 C22 176.0(4) .
C4 C3 N1 C6 0.7(8) .
C4 C3 N1 C1 179.6(5) .
C3 N1 C1 C1 101.5(6) 7_566
C6 N1 C1 C1 -79.6(7) 7_566
C11 C7 C2 C5 -26.1(7) .
C8 C7 C2 C5 151.8(5) .
C11 C7 C2 C4 153.2(5) .
C8 C7 C2 C4 -29.0(7) .
C9 N2 C10 C11 0.0(8) .
C12 N2 C10 C11 -177.7(5) .
C22 O8 C23 C26 167.7(6) 7_566
C21 O7 C18 C17 5.2(7) .
C21 O7 C18 C19 -173.2(4) .
N2 C10 C11 C7 -1.0(8) .
C8 C7 C11 C10 1.0(7) .
C2 C7 C11 C10 179.0(5) .
C11 C7 C8 C9 -0.1(8) .
C2 C7 C8 C9 -178.1(5) .
N1 C3 C4 C2 -0.9(8) .
C5 C2 C4 C3 -0.1(7) .
C7 C2 C4 C3 -179.4(5) .
C10 N2 C12 C13 97.8(6) .
C9 N2 C12 C13 -80.0(6) .
O7 C18 C17 C16 -178.9(5) .
C19 C18 C17 C16 -0.6(8) .
O2 C14 C13 C12 3.4(10) .
O1 C14 C13 C12 -177.8(6) .
N2 C12 C13 C14 -176.4(5) .
C24 O6 C19 C20 -11.1(7) .
C24 O6 C19 C18 169.7(4) .
O7 C18 C19 C20 -178.5(4) .
C17 C18 C19 C20 3.1(7) .
O7 C18 C19 O6 0.7(6) .
C17 C18 C19 O6 -177.8(4) .
C4 C2 C5 C6 1.4(7) .
C7 C2 C5 C6 -179.3(4) .
C26 O9 C25 C24 -88.2(8) .
C19 O6 C24 C25 -167.7(4) .
O9 C25 C24 O6 -69.7(7) .
C3 N1 C6 C5 0.5(7) .
C1 N1 C6 C5 -178.4(4) .
C2 C5 C6 N1 -1.6(7) .
C23 O8 C22 C21 88.2(6) .
O7 C21 C22 O8 75.5(6) .
C18 C17 C16 C15 -2.4(9) .
C7 C8 C9 N2 -0.8(8) .
C10 N2 C9 C8 0.9(8) .
C12 N2 C9 C8 178.6(5) .
O6 C19 C20 C15 178.3(4) .
C18 C19 C20 C15 -2.6(7) .
C17 C16 C15 C20 2.9(8) .
C17 C16 C15 S1 -175.9(4) .
C19 C20 C15 C16 -0.4(8) .
C19 C20 C15 S1 178.4(4) .
O5 S1 C15 C16 -138.8(5) .
O3 S1 C15 C16 -19.5(5) .
O4 S1 C15 C16 102.0(5) .
O5 S1 C15 C20 42.4(5) .
O3 S1 C15 C20 161.7(4) .
O4 S1 C15 C20 -76.8(4) .
C25 O9 C26 C23 -178.3(6) 7_566
