#------------------------------------------------------------------------------
#$Date: 2023-07-26 03:01:24 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247099.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_7247099
loop_
_publ_author_name
'Christoff, Rebecca M.'
'Al Bayer, Mohammad'
'Soares da Costa, Tatiana P.'
'Perugini, Matthew A.'
'Abbott, Belinda M.'
_publ_section_title
;
 Enhancing allosteric inhibition of dihydrodipicolinate synthase through
 the design and synthesis of novel dimeric compounds
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00044C
_journal_year                    2023
_chemical_formula_moiety         'C27 H22 N2 O10 S2, 2(C4 H10 O)'
_chemical_formula_sum            'C35 H42 N2 O12 S2'
_chemical_formula_weight         746.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2023-01-08 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1496(5)
_cell_length_b                   21.1566(8)
_cell_length_c                   13.3584(4)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.2360
_cell_measurement_theta_min      4.1730
_cell_volume                     3716.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -39.00   0.50    2.56    --  -38.50 109.00  33.00   54
  2  ω    -58.00   2.00   0.50    2.56    --  -38.50  75.00 -50.00  120
  3  ω    -33.00  -7.00   0.50    2.56    --  -38.50  50.00 165.00   52
  4  ω    -62.00 -25.00   0.50    2.56    --  -38.50 -50.00  19.00   74
  5  ω     48.00  73.00   0.50    2.56    --   42.60-109.00 -63.00   50
  6  ω     53.00  79.00   0.50    2.56    --   42.60  50.00 165.00   52
  7  ω      2.00  27.00   0.50    2.56    --   42.60 -75.00-178.00   50
  8  ω      8.00  33.00   0.50    2.56    --   42.60 -50.00  19.00   50
  9  ω    103.00 163.00   0.50   10.26    --  100.00  75.00 -50.00  120
 10  ω    127.00 153.00   0.50   10.26    --  100.00 109.00  33.00   52
 11  ω    117.00 155.00   0.50   10.26    --  100.00  50.00 165.00   76
 12  ω     80.00 107.00   0.50   10.26    --  100.00 -75.00-178.00   54
 13  ω     47.00 116.00   0.50   10.26    --  100.00 -50.00  19.00  138
 14  ω     53.00  78.00   0.50   10.26    --  100.00-109.00 -63.00   50
 15  ω    -37.00  35.00   0.50    2.56    --  -38.50  11.00  60.00  144
 16  ω    -89.00 -56.00   0.50    2.56    --  -38.50 -54.00-150.00   66
 17  ω     -4.00  54.00   0.50    2.56    --   42.60 -43.00-180.00  116
 18  ω    105.00 153.00   0.50   10.26    --  100.00  77.00-180.00   96
 19  ω     35.00 117.00   0.50   10.26    --  100.00 -87.00 -60.00  164
 20  ω    109.00 157.00   0.50   10.26    --  100.00  77.00  90.00   96
 21  ω     48.00 103.00   0.50   10.26    --  100.00-117.00-120.00  110
 22  ω     70.00 122.00   0.50   10.26    --  100.00 -68.00 -60.00  104
 23  ω     98.00 123.00   0.50   10.26    --  100.00  42.00  60.00   50
 24  ω    131.00 156.00   0.50   10.26    --  100.00 145.00-180.00   50
 25  ω    106.00 145.00   0.50   10.26    --  100.00 117.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1103857000
_diffrn_orient_matrix_UB_12      0.0043167000
_diffrn_orient_matrix_UB_13      0.0380559000
_diffrn_orient_matrix_UB_21      0.0265669000
_diffrn_orient_matrix_UB_22      -0.0446677000
_diffrn_orient_matrix_UB_23      0.0872367000
_diffrn_orient_matrix_UB_31      0.0289371000
_diffrn_orient_matrix_UB_32      0.0573385000
_diffrn_orient_matrix_UB_33      0.0651205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7099
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.110
_diffrn_reflns_theta_min         4.179
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0666P)²+0.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.599
_reflns_number_gt                2464
_reflns_number_total             2902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3md00044c2.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7247099
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C21H20N4S2O8
_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_max   0.837
_shelx_estimated_absorpt_t_min   0.526
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C7(H7), C9(H9), C12(H12)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.550
_oxdiff_exptl_absorpt_empirical_full_min 0.743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26355(8) 0.58347(5) 0.66456(8) 0.0299(3) Uani 1 1 d . . . . .
O5 O 0.7807(3) 0.57711(17) 0.6140(3) 0.0353(9) Uani 1 1 d . . . . .
O1 O -0.1058(3) 0.61289(15) 0.3943(2) 0.0349(7) Uani 1 1 d . . . . .
O4 O 0.1761(3) 0.58738(16) 0.3903(2) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.0709(3) 0.56630(17) 0.7138(3) 0.0370(8) Uani 1 1 d . . . . .
O2 O -0.0052(3) 0.67141(15) 0.4928(3) 0.0412(8) Uani 1 1 d . . . . .
H2 H -0.034099 0.701657 0.463541 0.062 Uiso 1 1 calc R U . . .
N1 N 0.1081(3) 0.57118(17) 0.5458(3) 0.0244(8) Uani 1 1 d . . . . .
O6 O 0.3831(3) 0.74060(15) 0.4067(3) 0.0503(10) Uani 1 1 d . . . . .
C3 C -0.0403(3) 0.6173(2) 0.4569(3) 0.0269(9) Uani 1 1 d . . . . .
C4 C 0.1317(4) 0.5720(2) 0.6468(3) 0.0261(10) Uani 1 1 d . . . . .
C11 C 0.6803(4) 0.5811(2) 0.5892(4) 0.0305(10) Uani 1 1 d . . . . .
C13 C 0.5579(4) 0.5786(2) 0.4562(3) 0.0329(10) Uani 1 1 d . . . . .
H13 H 0.543165 0.574825 0.386883 0.039 Uiso 1 1 calc R U . . .
C1 C 0.0050(3) 0.5593(2) 0.5093(3) 0.0252(9) Uani 1 1 d . . . . .
H1 H -0.038065 0.551010 0.569538 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2858(3) 0.5861(2) 0.5348(4) 0.0253(9) Uani 1 1 d . . . . .
C10 C 0.6030(3) 0.5901(2) 0.6572(4) 0.0363(11) Uani 1 1 d . . . . .
H10 H 0.618184 0.594125 0.726468 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4780(3) 0.5871(2) 0.5241(3) 0.0286(10) Uani 1 1 d . . . . .
C5 C 0.1876(3) 0.58247(19) 0.4796(3) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.000000 0.500000 0.4447(4) 0.0256(12) Uani 1 2 d S T P . .
H2A H -0.060838 0.502001 0.401109 0.031 Uiso 0.5 1 calc R U P . .
H2B H 0.060837 0.497999 0.401107 0.031 Uiso 0.5 1 calc R U P . .
C7 C 0.3744(3) 0.5875(2) 0.4853(4) 0.0292(9) Uani 1 1 d . . . . .
H7 H 0.368934 0.588905 0.414406 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5030(4) 0.5933(3) 0.6247(4) 0.0378(12) Uani 1 1 d . . . . .
H9 H 0.450328 0.599836 0.672263 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6574(4) 0.5756(2) 0.4877(4) 0.0328(10) Uani 1 1 d . . . . .
H12 H 0.710475 0.569863 0.440292 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8047(4) 0.5838(3) 0.7175(4) 0.0410(14) Uani 1 1 d . . . . .
H14A H 0.878307 0.579770 0.726861 0.062 Uiso 1 1 calc R U . . .
H14B H 0.769873 0.550705 0.755839 0.062 Uiso 1 1 calc R U . . .
H14C H 0.782278 0.625370 0.741030 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2774(5) 0.7482(3) 0.4306(7) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.239027 0.710820 0.406898 0.078 Uiso 1 1 calc R U . . .
H16B H 0.250374 0.785901 0.395732 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4015(7) 0.7341(3) 0.3012(5) 0.070(2) Uani 1 1 d . . . . .
H17A H 0.371717 0.770513 0.265066 0.083 Uiso 1 1 calc R U . . .
H17B H 0.368617 0.695059 0.276225 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2629(7) 0.7555(3) 0.5403(7) 0.078(2) Uani 1 1 d . . . . .
H15A H 0.189996 0.755981 0.555619 0.117 Uiso 1 1 calc R U . . .
H15B H 0.293700 0.795342 0.562334 0.117 Uiso 1 1 calc R U . . .
H15C H 0.295312 0.720143 0.575186 0.117 Uiso 1 1 calc R U . . .
C18 C 0.5123(8) 0.7312(4) 0.2822(7) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.524410 0.723678 0.210745 0.133 Uiso 1 1 calc R U . . .
H18B H 0.542212 0.696705 0.321289 0.133 Uiso 1 1 calc R U . . .
H18C H 0.543779 0.771333 0.301806 0.133 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C6 S1 C4 92.0(2) . . ?
C11 O5 C14 116.3(4) . . ?
C3 O2 H2 109.5 . . ?
C4 N1 C1 122.3(4) . . ?
C4 N1 C5 116.7(4) . . ?
C5 N1 C1 120.9(3) . . ?
C16 O6 C17 113.1(6) . . ?
O1 C3 O2 124.6(4) . . ?
O1 C3 C1 122.2(4) . . ?
O2 C3 C1 113.1(4) . . ?
O3 C4 S1 124.3(3) . . ?
O3 C4 N1 125.0(4) . . ?
N1 C4 S1 110.7(3) . . ?
O5 C11 C10 124.3(4) . . ?
O5 C11 C12 116.1(4) . . ?
C10 C11 C12 119.6(5) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C8 121.5(4) . . ?
N1 C1 C3 112.0(4) . . ?
N1 C1 H1 106.7 . . ?
N1 C1 C2 111.8(3) . . ?
C3 C1 H1 106.7 . . ?
C2 C1 C3 112.5(3) . . ?
C2 C1 H1 106.7 . . ?
C5 C6 S1 110.0(3) . . ?
C7 C6 S1 129.1(4) . . ?
C7 C6 C5 120.7(4) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C13 C8 C7 118.2(4) . . ?
C9 C8 C13 117.5(4) . . ?
C9 C8 C7 124.3(5) . . ?
O4 C5 N1 123.3(4) . . ?
O4 C5 C6 126.4(4) . . ?
N1 C5 C6 110.2(4) . . ?
C1 C2 C1 111.0(5) 2_565 . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 2_565 . ?
C1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 2_565 . ?
H2A C2 H2B 108.0 . . ?
C6 C7 C8 129.6(4) . . ?
C6 C7 H7 115.2 . . ?
C8 C7 H7 115.2 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 C15 110.9(6) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
O6 C17 H17A 109.7 . . ?
O6 C17 H17B 109.7 . . ?
O6 C17 C18 109.8(6) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
S1 C4 1.767(5) . ?
S1 C6 1.759(5) . ?
O5 C11 1.364(6) . ?
O5 C14 1.425(6) . ?
O1 C3 1.204(5) . ?
O4 C5 1.206(6) . ?
O3 C4 1.206(6) . ?
O2 H2 0.8400 . ?
O2 C3 1.323(5) . ?
N1 C4 1.384(5) . ?
N1 C1 1.462(6) . ?
N1 C5 1.390(6) . ?
O6 C16 1.434(8) . ?
O6 C17 1.436(9) . ?
C3 C1 1.534(6) . ?
C11 C10 1.376(7) . ?
C11 C12 1.394(7) . ?
C13 H13 0.9500 . ?
C13 C8 1.399(7) . ?
C13 C12 1.375(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(5) . ?
C6 C5 1.489(6) . ?
C6 C7 1.341(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(7) . ?
C8 C7 1.458(6) . ?
C8 C9 1.390(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.486(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.481(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C6 C5 O4 174.7(4) . . . . ?
S1 C6 C5 N1 -6.4(4) . . . . ?
S1 C6 C7 C8 0.1(8) . . . . ?
O5 C11 C10 C9 -179.8(5) . . . . ?
O5 C11 C12 C13 179.5(4) . . . . ?
O1 C3 C1 N1 154.5(4) . . . . ?
O1 C3 C1 C2 27.6(6) . . . . ?
O2 C3 C1 N1 -29.9(5) . . . . ?
O2 C3 C1 C2 -156.9(3) . . . . ?
N1 C1 C2 C1 80.7(3) . . . 2_565 ?
C3 C1 C2 C1 -152.2(4) . . . 2_565 ?
C4 S1 C6 C5 4.0(3) . . . . ?
C4 S1 C6 C7 -172.2(4) . . . . ?
C4 N1 C1 C3 114.2(4) . . . . ?
C4 N1 C1 C2 -118.4(4) . . . . ?
C4 N1 C5 O4 -174.7(4) . . . . ?
C4 N1 C5 C6 6.3(5) . . . . ?
C11 C10 C9 C8 0.5(8) . . . . ?
C13 C8 C7 C6 169.9(5) . . . . ?
C13 C8 C9 C10 -1.1(8) . . . . ?
C1 N1 C4 S1 176.9(3) . . . . ?
C1 N1 C4 O3 -3.8(7) . . . . ?
C1 N1 C5 O4 5.1(7) . . . . ?
C1 N1 C5 C6 -173.9(4) . . . . ?
C6 S1 C4 O3 -180.0(4) . . . . ?
C6 S1 C4 N1 -0.7(3) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C8 C13 C12 C11 0.0(8) . . . . ?
C5 N1 C4 S1 -3.3(5) . . . . ?
C5 N1 C4 O3 176.0(4) . . . . ?
C5 N1 C1 C3 -65.6(5) . . . . ?
C5 N1 C1 C2 61.7(5) . . . . ?
C5 C6 C7 C8 -175.8(4) . . . . ?
C7 C6 C5 O4 -8.7(7) . . . . ?
C7 C6 C5 N1 170.2(4) . . . . ?
C7 C8 C9 C10 177.5(5) . . . . ?
C9 C8 C7 C6 -8.6(8) . . . . ?
C12 C11 C10 C9 0.4(8) . . . . ?
C12 C13 C8 C7 -177.8(4) . . . . ?
C12 C13 C8 C9 0.8(8) . . . . ?
C14 O5 C11 C10 -0.9(7) . . . . ?
C14 O5 C11 C12 178.9(5) . . . . ?
C16 O6 C17 C18 175.9(6) . . . . ?
C17 O6 C16 C15 -179.3(5) . . . . ?
