#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/56/7205632.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_7205632
loop_
_publ_author_name
'Wheeler, Kraig A.'
'Wiseman, Joshua D.'
'Grove, Rebecca C.'
_publ_section_title
;
 Enantiocontrolled solid-state photodimerizations via a chiral
 sulfonamidecinnamic acid
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3134
_journal_paper_doi               10.1039/c0ce00516a
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H13 N O6 S'
_chemical_formula_sum            'C12 H13 N O6 S'
_chemical_formula_weight         299.30
_space_group_IT_number           1
_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                95.252(1)
_cell_angle_beta                 104.650(1)
_cell_angle_gamma                99.577(1)
_cell_formula_units_Z            2
_cell_length_a                   7.1020(2)
_cell_length_b                   8.0330(2)
_cell_length_c                   11.9154(3)
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.022
_cell_measurement_theta_min      3.547
_cell_volume                     642.12(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction
;
SAINT (Bruker, 2009) and XPREP (Bruker, 2009)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11522
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                3829
_reflns_number_total             3910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00516a.txt
_cod_data_source_block           kaw47b
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.03619(9) 0.37761(7) 0.60993(5) 0.02185(15) Uani 1 1 d . . .
O1A O 0.6776(3) 1.2435(3) 1.21147(19) 0.0286(4) Uani 1 1 d D . .
O2A O 0.4908(3) 1.3627(3) 1.07297(19) 0.0317(5) Uani 1 1 d . . .
O3A O 0.5876(3) 0.6632(2) 0.65213(16) 0.0244(4) Uani 1 1 d D . .
O4A O 0.3516(3) 0.7495(2) 0.52052(16) 0.0247(4) Uani 1 1 d . . .
O5A O 0.1214(3) 0.2455(2) 0.66534(18) 0.0298(5) Uani 1 1 d . . .
O6A O -0.1738(3) 0.3563(3) 0.56321(18) 0.0296(4) Uani 1 1 d . . .
N1A N 0.1281(3) 0.4099(3) 0.49969(18) 0.0215(4) Uani 1 1 d D . .
C1A C 0.5492(4) 1.2347(4) 1.1120(3) 0.0240(6) Uani 1 1 d . . .
H13A H 0.715(11) 1.339(5) 1.256(5) 0.15(3) Uiso 1 1 d D . .
H14A H 0.639(6) 0.764(3) 0.689(4) 0.069(14) Uiso 1 1 d D . .
H15A H 0.059(4) 0.465(4) 0.453(2) 0.039(9) Uiso 1 1 d D . .
H13B H 0.448(6) 0.980(3) 0.584(3) 0.061(13) Uiso 1 1 d D . .
H14B H 0.594(8) 1.574(3) 1.150(4) 0.093(18) Uiso 1 1 d D . .
H15B H 0.847(4) 2.042(3) 1.242(2) 0.025(8) Uiso 1 1 d D . .
C2A C 0.4784(4) 1.0643(3) 1.0439(3) 0.0243(6) Uani 1 1 d . . .
H2A H 0.5233 0.9700 1.0770 0.029 Uiso 1 1 calc R . .
C3A C 0.3539(4) 1.0374(4) 0.9378(3) 0.0244(6) Uani 1 1 d . . .
H3A H 0.3111 1.1341 0.9073 0.029 Uiso 1 1 calc R . .
C4A C 0.2757(4) 0.8726(4) 0.8626(2) 0.0217(6) Uani 1 1 d . . .
C5A C 0.3354(4) 0.7216(4) 0.8950(3) 0.0237(6) Uani 1 1 d . . .
H5A H 0.4274 0.7238 0.9688 0.028 Uiso 1 1 calc R . .
C6A C 0.2602(4) 0.5691(4) 0.8196(3) 0.0227(6) Uani 1 1 d . . .
H6A H 0.3016 0.4672 0.8412 0.027 Uiso 1 1 calc R . .
C7A C 0.1247(4) 0.5666(4) 0.7127(2) 0.0210(6) Uani 1 1 d . . .
C8A C 0.0610(4) 0.7148(4) 0.6802(2) 0.0233(6) Uani 1 1 d . . .
H8A H -0.0344 0.7109 0.6075 0.028 Uiso 1 1 calc R . .
C9A C 0.1369(4) 0.8670(3) 0.7542(2) 0.0232(6) Uani 1 1 d . . .
H9A H 0.0952 0.9683 0.7317 0.028 Uiso 1 1 calc R . .
C10A C 0.4292(4) 0.6365(3) 0.5658(2) 0.0193(5) Uani 1 1 d . . .
C11A C 0.3431(4) 0.4491(3) 0.5174(2) 0.0198(5) Uani 1 1 d . . .
H11A H 0.4059 0.3772 0.5745 0.024 Uiso 1 1 calc R . .
C12A C 0.3913(5) 0.4071(4) 0.4015(2) 0.0278(6) Uani 1 1 d . . .
H12A H 0.3495 0.2843 0.3748 0.042 Uiso 1 1 calc R . .
H12B H 0.5346 0.4409 0.4125 0.042 Uiso 1 1 calc R . .
H12C H 0.3208 0.4692 0.3426 0.042 Uiso 1 1 calc R . .
S1B S 1.09860(8) 1.98223(7) 1.19890(5) 0.02008(15) Uani 1 1 d . . .
O1B O 0.4907(3) 1.0790(3) 0.62431(18) 0.0297(5) Uani 1 1 d D . .
O2B O 0.7095(3) 0.9760(3) 0.75697(19) 0.0305(5) Uani 1 1 d . . .
O3B O 0.6445(3) 1.6727(3) 1.18908(17) 0.0249(4) Uani 1 1 d D . .
O4B O 0.8371(3) 1.5531(2) 1.32474(15) 0.0240(4) Uani 1 1 d . . .
O5B O 1.0835(3) 2.1214(2) 1.13247(17) 0.0276(4) Uani 1 1 d . . .
O6B O 1.2829(3) 1.9763(2) 1.28159(18) 0.0275(4) Uani 1 1 d . . .
N1B N 0.9286(3) 1.9802(3) 1.26646(19) 0.0231(5) Uani 1 1 d D . .
C1B C 0.6313(4) 1.0965(4) 0.7211(2) 0.0222(6) Uani 1 1 d . . .
C2B C 0.6917(4) 1.2692(4) 0.7865(3) 0.0252(6) Uani 1 1 d . . .
H2B H 0.6293 1.3569 0.7551 0.030 Uiso 1 1 calc R . .
C3B C 0.8317(4) 1.3072(3) 0.8889(2) 0.0215(6) Uani 1 1 d . . .
H3B H 0.8920 1.2170 0.9179 0.026 Uiso 1 1 calc R . .
C4B C 0.9013(4) 1.4764(4) 0.9611(3) 0.0209(6) Uani 1 1 d . . .
C5B C 0.8249(4) 1.6191(4) 0.9256(2) 0.0212(5) Uani 1 1 d . . .
H5B H 0.7281 1.6083 0.8525 0.025 Uiso 1 1 calc R . .
C6B C 0.8888(4) 1.7749(3) 0.9957(2) 0.0214(6) Uani 1 1 d . . .
H6B H 0.8361 1.8711 0.9718 0.026 Uiso 1 1 calc R . .
C7B C 1.0314(4) 1.7891(3) 1.1020(2) 0.0205(6) Uani 1 1 d . . .
C8B C 1.1131(4) 1.6502(3) 1.1374(2) 0.0219(6) Uani 1 1 d . . .
H8B H 1.2129 1.6624 1.2094 0.026 Uiso 1 1 calc R . .
C9B C 1.0471(4) 1.4938(3) 1.0662(2) 0.0232(6) Uani 1 1 d . . .
H9B H 1.1020 1.3983 1.0895 0.028 Uiso 1 1 calc R . .
C10B C 0.7859(4) 1.6818(3) 1.2813(2) 0.0212(5) Uani 1 1 d . . .
C11B C 0.8952(4) 1.8574(3) 1.3450(2) 0.0216(5) Uani 1 1 d . . .
H11B H 1.0263 1.8470 1.3969 0.026 Uiso 1 1 calc R . .
C12B C 0.7689(5) 1.9221(4) 1.4221(2) 0.0279(6) Uani 1 1 d . . .
H12D H 0.8428 2.0294 1.4710 0.042 Uiso 1 1 calc R . .
H12E H 0.7397 1.8368 1.4722 0.042 Uiso 1 1 calc R . .
H12F H 0.6443 1.9412 1.3716 0.042 Uiso 1 1 calc R . .
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
O6A S1A O5A 120.54(13) . . ?
O6A S1A N1A 105.29(11) . . ?
O5A S1A N1A 107.63(11) . . ?
O6A S1A C7A 109.27(12) . . ?
O5A S1A C7A 106.59(12) . . ?
N1A S1A C7A 106.78(12) . . ?
C1A O1A H13A 119(5) . . ?
C10A O3A H14A 121(3) . . ?
C11A N1A S1A 120.38(16) . . ?
C11A N1A H15A 117(2) . . ?
S1A N1A H15A 111(2) . . ?
O2A C1A O1A 123.2(3) . . ?
O2A C1A C2A 121.3(3) . . ?
O1A C1A C2A 115.5(2) . . ?
C3A C2A C1A 122.1(2) . . ?
C3A C2A H2A 118.9 . . ?
C1A C2A H2A 118.9 . . ?
C2A C3A C4A 126.3(2) . . ?
C2A C3A H3A 116.9 . . ?
C4A C3A H3A 116.9 . . ?
C9A C4A C5A 119.3(3) . . ?
C9A C4A C3A 118.4(2) . . ?
C5A C4A C3A 122.3(2) . . ?
C6A C5A C4A 120.2(2) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C7A C6A C5A 119.5(2) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A C7A C8A 120.9(3) . . ?
C6A C7A S1A 121.1(2) . . ?
C8A C7A S1A 118.0(2) . . ?
C9A C8A C7A 119.8(3) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8A C9A C4A 120.2(2) . . ?
C8A C9A H9A 119.9 . . ?
C4A C9A H9A 119.9 . . ?
O4A C10A O3A 124.8(2) . . ?
O4A C10A C11A 120.4(2) . . ?
O3A C10A C11A 114.7(2) . . ?
N1A C11A C10A 111.37(19) . . ?
N1A C11A C12A 109.7(2) . . ?
C10A C11A C12A 109.4(2) . . ?
N1A C11A H11A 108.8 . . ?
C10A C11A H11A 108.8 . . ?
C12A C11A H11A 108.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O5B S1B O6B 120.19(13) . . ?
O5B S1B N1B 105.22(11) . . ?
O6B S1B N1B 109.00(12) . . ?
O5B S1B C7B 109.16(12) . . ?
O6B S1B C7B 106.46(12) . . ?
N1B S1B C7B 106.02(13) . . ?
C1B O1B H13B 118(3) . . ?
C10B O3B H14B 117(4) . . ?
C11B N1B S1B 122.73(17) . . ?
C11B N1B H15B 122(2) . . ?
S1B N1B H15B 114(2) . . ?
O2B C1B O1B 123.1(3) . . ?
O2B C1B C2B 122.0(2) . . ?
O1B C1B C2B 114.9(2) . . ?
C3B C2B C1B 122.2(2) . . ?
C3B C2B H2B 118.9 . . ?
C1B C2B H2B 118.9 . . ?
C2B C3B C4B 126.1(2) . . ?
C2B C3B H3B 117.0 . . ?
C4B C3B H3B 117.0 . . ?
C9B C4B C5B 119.5(3) . . ?
C9B C4B C3B 118.8(2) . . ?
C5B C4B C3B 121.7(2) . . ?
C6B C5B C4B 120.7(2) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B C7B 119.1(2) . . ?
C5B C6B H6B 120.5 . . ?
C7B C6B H6B 120.5 . . ?
C6B C7B C8B 121.2(3) . . ?
C6B C7B S1B 119.66(19) . . ?
C8B C7B S1B 119.0(2) . . ?
C9B C8B C7B 119.2(2) . . ?
C9B C8B H8B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
C4B C9B C8B 120.3(2) . . ?
C4B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
O4B C10B O3B 123.8(3) . . ?
O4B C10B C11B 118.0(2) . . ?
O3B C10B C11B 118.2(2) . . ?
N1B C11B C10B 113.3(2) . . ?
N1B C11B C12B 109.1(2) . . ?
C10B C11B C12B 107.7(2) . . ?
N1B C11B H11B 108.9 . . ?
C10B C11B H11B 108.9 . . ?
C12B C11B H11B 108.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 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
S1A O6A 1.429(2) . ?
S1A O5A 1.4380(19) . ?
S1A N1A 1.630(2) . ?
S1A C7A 1.775(3) . ?
O1A C1A 1.287(4) . ?
O1A H13A 0.85(5) . ?
O2A C1A 1.256(3) . ?
O3A C10A 1.290(3) . ?
O3A H14A 0.86(3) . ?
O4A C10A 1.234(3) . ?
N1A C11A 1.463(3) . ?
N1A H15A 0.85(3) . ?
C1A C2A 1.466(4) . ?
C2A C3A 1.322(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.466(4) . ?
C3A H3A 0.9500 . ?
C4A C9A 1.404(4) . ?
C4A C5A 1.405(4) . ?
C5A C6A 1.390(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.385(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.395(3) . ?
C8A C9A 1.381(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.526(3) . ?
C11A C12A 1.527(4) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
S1B O5B 1.4307(19) . ?
S1B O6B 1.436(2) . ?
S1B N1B 1.611(2) . ?
S1B C7B 1.765(3) . ?
O1B C1B 1.300(3) . ?
O1B H13B 0.86(3) . ?
O2B C1B 1.250(3) . ?
O3B C10B 1.274(3) . ?
O3B H14B 0.85(3) . ?
O4B C10B 1.263(3) . ?
N1B C11B 1.452(3) . ?
N1B H15B 0.84(3) . ?
C1B C2B 1.466(4) . ?
C2B C3B 1.337(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.476(4) . ?
C3B H3B 0.9500 . ?
C4B C9B 1.387(4) . ?
C4B C5B 1.403(3) . ?
C5B C6B 1.377(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.388(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.392(3) . ?
C8B C9B 1.388(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.520(4) . ?
C11B C12B 1.550(4) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H13A O4B 0.85(5) 1.81(5) 2.639(3) 164(8) .
O1B H13B O4A 0.85(3) 1.88(3) 2.725(3) 171(5) .
O3A H14A O2B 0.86(3) 1.75(3) 2.604(3) 172(5) .
O3B H14B O2A 0.85(3) 1.80(3) 2.647(3) 178(6) .
N1B H15B O1A 0.84(3) 2.18(3) 2.999(3) 167(3) 1_565
N1A H15A O4B 0.85(3) 2.16(3) 2.998(3) 168(3) 1_444
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
O6A S1A N1A C11A 175.70(18) . . . . ?
O5A S1A N1A C11A -54.5(2) . . . . ?
C7A S1A N1A C11A 59.6(2) . . . . ?
O2A C1A C2A C3A 1.5(4) . . . . ?
O1A C1A C2A C3A -176.6(3) . . . . ?
C1A C2A C3A C4A 179.6(3) . . . . ?
C2A C3A C4A C9A 177.0(3) . . . . ?
C2A C3A C4A C5A -3.3(4) . . . . ?
C9A C4A C5A C6A 1.1(4) . . . . ?
C3A C4A C5A C6A -178.6(2) . . . . ?
C4A C5A C6A C7A -0.6(4) . . . . ?
C5A C6A C7A C8A -0.7(4) . . . . ?
C5A C6A C7A S1A 176.2(2) . . . . ?
O6A S1A C7A C6A 135.5(2) . . . . ?
O5A S1A C7A C6A 3.8(3) . . . . ?
N1A S1A C7A C6A -111.1(2) . . . . ?
O6A S1A C7A C8A -47.5(3) . . . . ?
O5A S1A C7A C8A -179.3(2) . . . . ?
N1A S1A C7A C8A 65.9(2) . . . . ?
C6A C7A C8A C9A 1.5(4) . . . . ?
S1A C7A C8A C9A -175.5(2) . . . . ?
C7A C8A C9A C4A -0.9(4) . . . . ?
C5A C4A C9A C8A -0.3(4) . . . . ?
C3A C4A C9A C8A 179.4(2) . . . . ?
S1A N1A C11A C10A -80.2(2) . . . . ?
S1A N1A C11A C12A 158.49(18) . . . . ?
O4A C10A C11A N1A -48.1(3) . . . . ?
O3A C10A C11A N1A 134.1(2) . . . . ?
O4A C10A C11A C12A 73.4(3) . . . . ?
O3A C10A C11A C12A -104.4(2) . . . . ?
O5B S1B N1B C11B -179.5(2) . . . . ?
O6B S1B N1B C11B -49.3(2) . . . . ?
C7B S1B N1B C11B 65.0(2) . . . . ?
O2B C1B C2B C3B -1.0(4) . . . . ?
O1B C1B C2B C3B 178.7(3) . . . . ?
C1B C2B C3B C4B -179.6(3) . . . . ?
C2B C3B C4B C9B 179.4(3) . . . . ?
C2B C3B C4B C5B -1.1(4) . . . . ?
C9B C4B C5B C6B -2.0(4) . . . . ?
C3B C4B C5B C6B 178.5(2) . . . . ?
C4B C5B C6B C7B 0.5(4) . . . . ?
C5B C6B C7B C8B 1.3(4) . . . . ?
C5B C6B C7B S1B -174.3(2) . . . . ?
O5B S1B C7B C6B -32.5(3) . . . . ?
O6B S1B C7B C6B -163.6(2) . . . . ?
N1B S1B C7B C6B 80.4(2) . . . . ?
O5B S1B C7B C8B 151.9(2) . . . . ?
O6B S1B C7B C8B 20.7(3) . . . . ?
N1B S1B C7B C8B -95.2(2) . . . . ?
C6B C7B C8B C9B -1.5(4) . . . . ?
S1B C7B C8B C9B 174.1(2) . . . . ?
C5B C4B C9B C8B 1.8(4) . . . . ?
C3B C4B C9B C8B -178.7(3) . . . . ?
C7B C8B C9B C4B -0.1(4) . . . . ?
S1B N1B C11B C10B -76.8(3) . . . . ?
S1B N1B C11B C12B 163.24(19) . . . . ?
O4B C10B C11B N1B 142.3(2) . . . . ?
O3B C10B C11B N1B -39.7(3) . . . . ?
O4B C10B C11B C12B -97.0(3) . . . . ?
O3B C10B C11B C12B 81.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195747
