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#$Date: 2025-04-05 06:53:21 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063591.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_7063591
loop_
_publ_author_name
'Short, Jonathan I.'
'Rushbridge, Elizabeth K.'
'Blundell, Toby J.'
'Ogar, Joseph O.'
'Yang, Songjie'
'Wallis, John D.'
'Martin, Lee'
_publ_section_title
;
 A series of enantiopure BEDT-TTF-acetamide derivatives with two
 stereogenic centres
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              910
_journal_page_last               920
_journal_paper_doi               10.1039/D4NJ03967J
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C16 H17 N O2 S5'
_chemical_formula_sum            'C16 H17 N O2 S5'
_chemical_formula_weight         415.60
_chemical_melting_point          417
_chemical_name_common            (1'R,5S)-4T
_chemical_name_systematic
(1'R,5S)-N-(1'-(3''-methoxyphenyl)-ethyl)-2-thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl-acetamide,
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-07 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.150(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9238(5)
_cell_length_b                   5.11510(10)
_cell_length_c                   21.7565(6)
_cell_measurement_reflns_used    3844
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.7310
_cell_measurement_theta_min      4.0720
_cell_volume                     1834.07(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (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    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6717
_diffrn_reflns_point_group_measured_fraction_full 0.695
_diffrn_reflns_point_group_measured_fraction_max 0.681
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.799
_diffrn_reflns_theta_min         4.091
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             864
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0357
_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)+(0.0665P)²+0.4809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.252
_reflns_Friedel_fraction_full    0.321
_reflns_Friedel_fraction_max     0.311
_reflns_number_gt                4713
_reflns_number_total             4901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03967j2.cif
_cod_data_source_block           1R5S4T
_cod_depositor_comments
'Adding full bibliography for 7063591--7063600.cif.'
_cod_database_code               7063591
_shelx_shelxl_version_number     2018/3
_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.
;
_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
2.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8), C24(H24), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N21(H21), C11(H11), C13(H13), C14(H14), C15(H15), C31(H31), C33(H33),
 C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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 0.62703(6) 1.4248(3) 0.47401(5) 0.0355(3) Uani 1 1 d . . . . .
S2 S 0.49753(6) 1.1495(3) 0.36121(5) 0.0338(3) Uani 1 1 d . . . . .
S3 S 0.45219(6) 1.4996(2) 0.44340(5) 0.0301(2) Uani 1 1 d . . . . .
S4 S 0.33211(6) 0.9837(3) 0.27437(5) 0.0360(3) Uani 1 1 d . . . . .
S5 S 0.27551(5) 1.4065(2) 0.37780(5) 0.0264(2) Uani 1 1 d . . . . .
S21 S 1.08781(7) 0.6408(3) 0.35653(6) 0.0425(3) Uani 1 1 d . . . . .
S22 S 0.94433(6) 0.9767(2) 0.33331(5) 0.0291(2) Uani 1 1 d . . . . .
S23 S 0.98576(6) 0.5823(2) 0.43577(5) 0.0274(2) Uani 1 1 d . . . . .
S24 S 0.79610(6) 1.1608(2) 0.34633(5) 0.0285(2) Uani 1 1 d . . . . .
S25 S 0.84902(6) 0.6881(2) 0.47602(4) 0.0249(2) Uani 1 1 d . . . . .
O1 O 0.06779(18) 1.2241(6) 0.18708(15) 0.0282(6) Uani 1 1 d . . . . .
O2 O -0.23609(18) 1.2105(7) -0.07783(14) 0.0316(7) Uani 1 1 d . . . . .
O21 O 0.60663(17) 1.1298(6) 0.26898(14) 0.0258(6) Uani 1 1 d . . . . .
O22 O 0.71133(18) 0.3750(7) 0.10601(15) 0.0315(7) Uani 1 1 d . . . . .
N1 N 0.0297(2) 0.7995(7) 0.17451(16) 0.0242(7) Uani 1 1 d . . . . .
H1 H 0.046787 0.636593 0.181665 0.031(13) Uiso 1 1 calc R . . . .
N21 N 0.5681(2) 0.7059(7) 0.25479(16) 0.0241(7) Uani 1 1 d . . . . .
H21 H 0.572484 0.552811 0.274341 0.037(14) Uiso 1 1 calc R . . . .
C1 C 0.5309(2) 1.3646(10) 0.4273(2) 0.0280(9) Uani 1 1 d . . . . .
C2 C 0.3935(2) 1.1765(10) 0.34155(18) 0.0262(8) Uani 1 1 d . . . . .
C3 C 0.3723(2) 1.3399(9) 0.3804(2) 0.0251(8) Uani 1 1 d . . . . .
C4 C 0.2310(2) 1.0991(9) 0.26331(19) 0.0251(8) Uani 1 1 d . . . . .
H4 H 0.220542 1.271516 0.239751 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2222(2) 1.1291(9) 0.32989(19) 0.0250(8) Uani 1 1 d . . . . .
H5A H 0.242759 0.968709 0.356700 0.030 Uiso 1 1 calc R U . . .
H5B H 0.163923 1.145842 0.321196 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1722(2) 0.8954(9) 0.2184(2) 0.0286(9) Uani 1 1 d . . . . .
H6A H 0.187095 0.856146 0.180090 0.034 Uiso 1 1 calc R U . . .
H6B H 0.177171 0.731697 0.243968 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0842(2) 0.9895(9) 0.19204(17) 0.0236(8) Uani 1 1 d . . . . .
C8 C -0.0580(2) 0.8487(8) 0.14361(19) 0.0226(8) Uani 1 1 d . . . . .
H8 H -0.069424 1.020811 0.159930 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1013(3) 0.6335(9) 0.1659(2) 0.0303(9) Uani 1 1 d . . . . .
H9A H -0.087665 0.462711 0.152663 0.045 Uiso 1 1 calc R U . . .
H9B H -0.160049 0.660724 0.144608 0.045 Uiso 1 1 calc R U . . .
H9C H -0.083768 0.639418 0.214554 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0890(2) 0.8578(8) 0.06726(19) 0.0221(8) Uani 1 1 d . . . . .
C11 C -0.1488(2) 1.0370(8) 0.03193(19) 0.0233(8) Uani 1 1 d . . . . .
H11 H -0.169631 1.155075 0.054965 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1780(2) 1.0419(8) -0.03798(19) 0.0252(8) Uani 1 1 d . . . . .
C13 C -0.1469(3) 0.8698(10) -0.0713(2) 0.0297(9) Uani 1 1 d . . . . .
H13 H -0.165696 0.876109 -0.118676 0.036 Uiso 1 1 calc R U . . .
C14 C -0.0889(2) 0.6903(9) -0.0357(2) 0.0294(9) Uani 1 1 d . . . . .
H14 H -0.068727 0.570187 -0.058756 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0594(2) 0.6824(9) 0.0337(2) 0.0277(8) Uani 1 1 d . . . . .
H15 H -0.019316 0.557890 0.057978 0.033 Uiso 1 1 calc R U . . .
C16 C -0.2718(3) 1.3840(10) -0.0458(2) 0.0317(9) Uani 1 1 d . . . . .
H16A H -0.297296 1.282280 -0.021091 0.048 Uiso 1 1 calc R U . . .
H16B H -0.312907 1.491719 -0.079496 0.048 Uiso 1 1 calc R U . . .
H16C H -0.229698 1.497055 -0.014650 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0105(3) 0.7276(10) 0.3742(2) 0.0300(9) Uani 1 1 d . . . . .
C22 C 0.8789(2) 0.9459(9) 0.37531(18) 0.0238(8) Uani 1 1 d . . . . .
C23 C 0.8988(2) 0.7647(9) 0.42314(19) 0.0240(8) Uani 1 1 d . . . . .
C24 C 0.7359(2) 1.0440(8) 0.39166(18) 0.0232(8) Uani 1 1 d . . . . .
H24 H 0.699816 1.192280 0.392291 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7884(2) 0.9806(9) 0.46492(19) 0.0260(8) Uani 1 1 d . . . . .
H25A H 0.752619 0.959859 0.489561 0.031 Uiso 1 1 calc R U . . .
H25B H 0.824937 1.130301 0.484858 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6804(3) 0.8211(9) 0.3555(2) 0.0287(9) Uani 1 1 d . . . . .
H26A H 0.653920 0.751223 0.384363 0.034 Uiso 1 1 calc R U . . .
H26B H 0.713469 0.679075 0.348164 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6153(2) 0.8998(8) 0.28871(19) 0.0222(8) Uani 1 1 d . . . . .
C28 C 0.5089(2) 0.7368(8) 0.1858(2) 0.0265(8) Uani 1 1 d . . . . .
H28 H 0.481239 0.909367 0.182181 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4451(2) 0.5225(10) 0.1699(2) 0.0347(10) Uani 1 1 d . . . . .
H29A H 0.471831 0.351307 0.178384 0.052 Uiso 1 1 calc R U . . .
H29B H 0.407988 0.534546 0.122837 0.052 Uiso 1 1 calc R U . . .
H29C H 0.414525 0.543642 0.198313 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5520(2) 0.7367(8) 0.13737(19) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.6119(2) 0.5495(9) 0.14551(19) 0.0265(8) Uani 1 1 d . . . . .
H31 H 0.625338 0.424024 0.180399 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6515(2) 0.5490(9) 0.10197(19) 0.0261(8) Uani 1 1 d . . . . .
C33 C 0.6313(3) 0.7320(9) 0.0503(2) 0.0310(9) Uani 1 1 d . . . . .
H33 H 0.658516 0.730948 0.020644 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5718(3) 0.9136(9) 0.0426(2) 0.0333(10) Uani 1 1 d . . . . .
H34 H 0.557792 1.037313 0.007297 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5316(3) 0.9181(9) 0.0864(2) 0.0296(9) Uani 1 1 d . . . . .
H35 H 0.490793 1.044778 0.081025 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7418(3) 0.2137(10) 0.1643(2) 0.0329(9) Uani 1 1 d . . . . .
H36A H 0.763859 0.324374 0.204235 0.049 Uiso 1 1 calc R U . . .
H36B H 0.784822 0.100282 0.162213 0.049 Uiso 1 1 calc R U . . .
H36C H 0.697737 0.105988 0.166521 0.049 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'
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'
N N 0.0311 0.0180 '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
C1 S2 C2 98.1(2) . . ?
C1 S3 C3 97.9(2) . . ?
C2 S4 C4 101.12(19) . . ?
C3 S5 C5 99.17(19) . . ?
C21 S22 C22 97.4(2) . . ?
C21 S23 C23 97.7(2) . . ?
C22 S24 C24 101.41(18) . . ?
C23 S25 C25 99.28(19) . . ?
C12 O2 C16 117.3(3) . . ?
C32 O22 C36 116.7(3) . . ?
C7 N1 H1 118.6 . . ?
C7 N1 C8 122.8(4) . . ?
C8 N1 H1 118.6 . . ?
C27 N21 H21 118.8 . . ?
C27 N21 C28 122.5(4) . . ?
C28 N21 H21 118.8 . . ?
S1 C1 S2 124.8(3) . . ?
S1 C1 S3 122.7(3) . . ?
S2 C1 S3 112.4(2) . . ?
S2 C2 S4 114.9(2) . . ?
C3 C2 S2 115.6(3) . . ?
C3 C2 S4 129.5(3) . . ?
S3 C3 S5 115.6(2) . . ?
C2 C3 S3 115.9(3) . . ?
C2 C3 S5 128.5(3) . . ?
S4 C4 H4 109.2 . . ?
C5 C4 S4 112.0(3) . . ?
C5 C4 H4 109.2 . . ?
C5 C4 C6 111.9(3) . . ?
C6 C4 S4 105.2(3) . . ?
C6 C4 H4 109.2 . . ?
S5 C5 H5A 108.8 . . ?
S5 C5 H5B 108.8 . . ?
C4 C5 S5 113.6(3) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C4 C6 H6A 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C4 112.0(3) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
O1 C7 N1 124.6(4) . . ?
O1 C7 C6 121.0(4) . . ?
N1 C7 C6 114.3(4) . . ?
N1 C8 H8 108.7 . . ?
N1 C8 C9 108.4(3) . . ?
N1 C8 C10 111.7(3) . . ?
C9 C8 H8 108.7 . . ?
C9 C8 C10 110.6(3) . . ?
C10 C8 H8 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 119.5(3) . . ?
C15 C10 C8 120.0(4) . . ?
C15 C10 C11 120.5(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
O2 C12 C11 124.5(4) . . ?
O2 C12 C13 115.5(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.5(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S21 C21 S22 123.5(3) . . ?
S21 C21 S23 124.1(3) . . ?
S22 C21 S23 112.4(2) . . ?
S24 C22 S22 113.7(2) . . ?
C23 C22 S22 116.2(3) . . ?
C23 C22 S24 130.1(3) . . ?
S23 C23 S25 115.5(2) . . ?
C22 C23 S23 116.3(3) . . ?
C22 C23 S25 128.2(3) . . ?
S24 C24 H24 106.4 . . ?
C25 C24 S24 112.3(3) . . ?
C25 C24 H24 106.4 . . ?
C26 C24 S24 111.9(3) . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 112.9(3) . . ?
S25 C25 H25A 108.8 . . ?
S25 C25 H25B 108.8 . . ?
C24 C25 S25 113.9(3) . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C24 C26 H26A 108.9 . . ?
C24 C26 H26B 108.9 . . ?
C24 C26 C27 113.5(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O21 C27 N21 123.5(4) . . ?
O21 C27 C26 121.8(4) . . ?
N21 C27 C26 114.7(4) . . ?
N21 C28 H28 108.3 . . ?
N21 C28 C29 109.4(3) . . ?
N21 C28 C30 110.2(3) . . ?
C29 C28 H28 108.3 . . ?
C29 C28 C30 112.3(3) . . ?
C30 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 118.9(4) . . ?
C35 C30 C28 120.5(4) . . ?
C35 C30 C31 120.7(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
O22 C32 C31 123.7(4) . . ?
O22 C32 C33 115.9(4) . . ?
C31 C32 C33 120.4(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.4(4) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
O22 C36 H36A 109.5 . . ?
O22 C36 H36B 109.5 . . ?
O22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C1 1.648(4) . ?
S2 C1 1.721(5) . ?
S2 C2 1.747(4) . ?
S3 C1 1.726(4) . ?
S3 C3 1.747(4) . ?
S4 C2 1.748(4) . ?
S4 C4 1.829(4) . ?
S5 C3 1.747(4) . ?
S5 C5 1.797(4) . ?
S21 C21 1.638(4) . ?
S22 C21 1.729(5) . ?
S22 C22 1.754(4) . ?
S23 C21 1.735(4) . ?
S23 C23 1.744(4) . ?
S24 C22 1.753(4) . ?
S24 C24 1.825(4) . ?
S25 C23 1.755(4) . ?
S25 C25 1.809(4) . ?
O1 C7 1.230(6) . ?
O2 C12 1.367(5) . ?
O2 C16 1.426(5) . ?
O21 C27 1.241(5) . ?
O22 C32 1.369(5) . ?
O22 C36 1.430(5) . ?
N1 H1 0.8800 . ?
N1 C7 1.323(6) . ?
N1 C8 1.468(5) . ?
N21 H21 0.8800 . ?
N21 C27 1.324(6) . ?
N21 C28 1.466(5) . ?
C2 C3 1.345(6) . ?
C4 H4 1.0000 . ?
C4 C5 1.525(5) . ?
C4 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(6) . ?
C8 C10 1.531(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.389(6) . ?
C10 C15 1.387(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(5) . ?
C12 C13 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 C23 1.334(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.534(5) . ?
C24 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.522(6) . ?
C28 C30 1.533(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.396(6) . ?
C30 C35 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
_geom_hbond_publ_flag
N1 H1 O1 0.88 2.14 3.009(5) 170.1 1_545 yes
N21 H21 O21 0.88 2.26 3.015(5) 143.1 1_545 yes
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
S2 C2 C3 S3 0.6(5) . . . . ?
S2 C2 C3 S5 -177.4(3) . . . . ?
S4 C2 C3 S3 179.9(3) . . . . ?
S4 C2 C3 S5 2.0(7) . . . . ?
S4 C4 C5 S5 73.3(4) . . . . ?
S4 C4 C6 C7 -168.1(3) . . . . ?
S22 C22 C23 S23 -1.0(5) . . . . ?
S22 C22 C23 S25 178.2(3) . . . . ?
S24 C22 C23 S23 178.3(3) . . . . ?
S24 C22 C23 S25 -2.5(7) . . . . ?
S24 C24 C25 S25 -71.9(4) . . . . ?
S24 C24 C26 C27 -65.1(4) . . . . ?
O2 C12 C13 C14 -179.2(4) . . . . ?
O22 C32 C33 C34 179.9(4) . . . . ?
N1 C8 C10 C11 -142.1(4) . . . . ?
N1 C8 C10 C15 39.9(5) . . . . ?
N21 C28 C30 C31 44.9(5) . . . . ?
N21 C28 C30 C35 -135.3(4) . . . . ?
C1 S2 C2 S4 -179.9(3) . . . . ?
C1 S2 C2 C3 -0.4(4) . . . . ?
C1 S3 C3 S5 177.8(3) . . . . ?
C1 S3 C3 C2 -0.4(4) . . . . ?
C2 S2 C1 S1 176.5(3) . . . . ?
C2 S2 C1 S3 0.2(3) . . . . ?
C2 S4 C4 C5 -43.8(4) . . . . ?
C2 S4 C4 C6 -165.5(3) . . . . ?
C3 S3 C1 S1 -176.3(3) . . . . ?
C3 S3 C1 S2 0.1(3) . . . . ?
C3 S5 C5 C4 -54.5(3) . . . . ?
C4 S4 C2 S2 -172.8(3) . . . . ?
C4 S4 C2 C3 7.9(5) . . . . ?
C4 C6 C7 O1 24.8(5) . . . . ?
C4 C6 C7 N1 -156.5(3) . . . . ?
C5 S5 C3 S3 -160.6(2) . . . . ?
C5 S5 C3 C2 17.3(5) . . . . ?
C5 C4 C6 C7 70.1(4) . . . . ?
C6 C4 C5 S5 -168.9(3) . . . . ?
C7 N1 C8 C9 -147.7(4) . . . . ?
C7 N1 C8 C10 90.2(4) . . . . ?
C8 N1 C7 O1 3.1(6) . . . . ?
C8 N1 C7 C6 -175.5(3) . . . . ?
C8 C10 C11 C12 -179.0(3) . . . . ?
C8 C10 C15 C14 179.1(4) . . . . ?
C9 C8 C10 C11 97.1(4) . . . . ?
C9 C8 C10 C15 -80.9(4) . . . . ?
C10 C11 C12 O2 -179.5(4) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C10 C15 C14 1.2(6) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C15 C10 C11 C12 -1.0(6) . . . . ?
C16 O2 C12 C11 -3.1(6) . . . . ?
C16 O2 C12 C13 177.7(4) . . . . ?
C21 S22 C22 S24 -177.3(2) . . . . ?
C21 S22 C22 C23 2.1(4) . . . . ?
C21 S23 C23 S25 -179.9(2) . . . . ?
C21 S23 C23 C22 -0.6(4) . . . . ?
C22 S22 C21 S21 177.8(3) . . . . ?
C22 S22 C21 S23 -2.4(3) . . . . ?
C22 S24 C24 C25 42.5(3) . . . . ?
C22 S24 C24 C26 -85.7(3) . . . . ?
C23 S23 C21 S21 -178.2(3) . . . . ?
C23 S23 C21 S22 2.0(3) . . . . ?
C23 S25 C25 C24 53.9(3) . . . . ?
C24 S24 C22 S22 172.4(2) . . . . ?
C24 S24 C22 C23 -6.9(5) . . . . ?
C24 C26 C27 O21 -4.4(5) . . . . ?
C24 C26 C27 N21 177.2(3) . . . . ?
C25 S25 C23 S23 162.0(2) . . . . ?
C25 S25 C23 C22 -17.1(4) . . . . ?
C25 C24 C26 C27 167.0(3) . . . . ?
C26 C24 C25 S25 55.8(4) . . . . ?
C27 N21 C28 C29 -159.6(4) . . . . ?
C27 N21 C28 C30 76.4(5) . . . . ?
C28 N21 C27 O21 9.7(6) . . . . ?
C28 N21 C27 C26 -172.0(4) . . . . ?
C28 C30 C31 C32 -179.7(4) . . . . ?
C28 C30 C35 C34 -179.9(4) . . . . ?
C29 C28 C30 C31 -77.3(5) . . . . ?
C29 C28 C30 C35 102.4(5) . . . . ?
C30 C31 C32 O22 179.6(4) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C30 C35 C34 -0.1(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C35 C30 C31 C32 0.6(6) . . . . ?
C36 O22 C32 C31 -9.7(6) . . . . ?
C36 O22 C32 C33 170.4(4) . . . . ?
