#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:48:08 +0300 (Sat, 06 May 2023) $
#$Revision: 283593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/42/2244232.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_2244232
loop_
_publ_author_name
'Okmanov, Rasul Ya'
'Olimova, Manzura I.'
'Karabaeva, Surayyo B.'
'Sapaev, Frunza A.'
'Abdireymov, Kudaybergen B.'
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analyses of
 N-aryl-sulfonyl derivatives of cytisine.
;
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              313
_journal_page_last               318
_journal_paper_doi               10.1107/S2056989023001950
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C19 H22 N2 O3 S'
_chemical_formula_moiety         'C19 H22 N2 O3 S'
_chemical_formula_sum            'C19 H22 N2 O3 S'
_chemical_formula_weight         358.44
_chemical_name_common
;
(7R,9R)-N-[(4-Ethylphenyl)sulfonyl]cytisine
;
_chemical_name_systematic
(1R,5R)-3-[(4-Ethylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9503(14)
_cell_length_b                   10.585(2)
_cell_length_c                   24.975(5)
_cell_measurement_reflns_used    10591
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      70.8650
_cell_measurement_theta_min      3.5140
_cell_volume                     1837.4(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS7    (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17786
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.420
_diffrn_reflns_theta_min         3.539
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.444
_refine_ls_abs_structure_details
;
Flack x determined using 1319 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0376
_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)+(0.0523P)²+0.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3348
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5674sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2244232--2244234.cif.'
_cod_original_cell_volume        1837.5(6)
_cod_database_code               2244232
_cod_database_fobs_code          2244232
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.72079(9) 0.74770(5) 0.14537(2) 0.05691(18) Uani d 1 . .
O O1 0.3969(2) 0.73366(18) 0.35879(6) 0.0609(4) Uani d 1 . .
O O2 0.8449(3) 0.64623(16) 0.16065(7) 0.0707(5) Uani d 1 . .
O O3 0.5240(3) 0.7222(2) 0.13301(8) 0.0766(6) Uani d 1 . .
N N1 0.6396(3) 0.83845(17) 0.31683(7) 0.0442(4) Uani d 1 . .
N N12 0.7204(3) 0.84820(18) 0.19511(7) 0.0525(4) Uani d 1 . .
C C2 0.5717(3) 0.7474(2) 0.35284(8) 0.0489(5) Uani d 1 . .
C C3 0.7162(4) 0.6760(3) 0.38004(10) 0.0620(6) Uani d 1 . .
H H3A 0.679416 0.612285 0.403557 0.074 Uiso calc 1 . .
C C4 0.9054(4) 0.6993(3) 0.37223(11) 0.0660(7) Uani d 1 . .
H H4A 0.996719 0.652682 0.390946 0.079 Uiso calc 1 . .
C C5 0.9646(4) 0.7917(3) 0.33673(10) 0.0605(6) Uani d 1 . .
H H5A 1.095137 0.807418 0.331995 0.073 Uiso calc 1 . .
C C6 0.8326(3) 0.8596(2) 0.30875(9) 0.0492(5) Uani d 1 . .
C C7 0.8915(4) 0.9562(3) 0.26785(10) 0.0585(6) Uani d 1 . .
H H7A 1.017190 0.990569 0.278075 0.070 Uiso calc 1 . .
C C8 0.7474(5) 1.0639(2) 0.26561(11) 0.0692(7) Uani d 1 . .
H H8A 0.736511 1.104049 0.300400 0.083 Uiso calc 1 . .
H H8B 0.788228 1.126854 0.239766 0.083 Uiso calc 1 . .
C C9 0.5559(4) 1.0075(3) 0.24915(11) 0.0612(7) Uani d 1 . .
H H9A 0.461650 1.076197 0.247158 0.073 Uiso calc 1 . .
C C10 0.4861(3) 0.9134(2) 0.29083(10) 0.0524(5) Uani d 1 . .
H H10A 0.416201 0.959033 0.318316 0.063 Uiso calc 1 . .
H H10B 0.396456 0.855705 0.273849 0.063 Uiso calc 1 . .
C C11 0.5739(4) 0.9493(3) 0.19342(10) 0.0641(7) Uani d 1 . .
H H11A 0.451036 0.914628 0.182325 0.077 Uiso calc 1 . .
H H11B 0.611563 1.013563 0.167793 0.077 Uiso calc 1 . .
C C13 0.9099(4) 0.8943(3) 0.21250(10) 0.0592(6) Uani d 1 . .
H H13A 0.958528 0.955410 0.186892 0.071 Uiso calc 1 . .
H H13B 1.000046 0.824482 0.214244 0.071 Uiso calc 1 . .
C C1' 0.8285(4) 0.8251(2) 0.09016(9) 0.0585(6) Uani d 1 . .
C C2' 0.7190(5) 0.9095(3) 0.06041(11) 0.0780(8) Uani d 1 . .
H H2'A 0.590106 0.923114 0.068566 0.094 Uiso calc 1 . .
C C3' 0.8057(7) 0.9728(3) 0.01842(12) 0.0894(11) Uani d 1 . .
H H3'A 0.732521 1.029034 -0.001706 0.107 Uiso calc 1 . .
C C4' 0.9946(6) 0.9558(3) 0.00544(11) 0.0819(10) Uani d 1 . .
C C5' 1.1005(6) 0.8709(3) 0.03537(12) 0.0849(9) Uani d 1 . .
H H5'A 1.229082 0.857186 0.026912 0.102 Uiso calc 1 . .
C C6' 1.0180(5) 0.8052(3) 0.07808(11) 0.0712(7) Uani d 1 . .
H H6'A 1.091003 0.748680 0.098065 0.085 Uiso calc 1 . .
C C7' 1.0838(8) 1.0285(4) -0.04059(14) 0.1161(17) Uani d 1 . .
H H7'A 1.164041 0.971279 -0.061123 0.139 Uiso calc 0.55(2) A 1
H H7'B 0.981596 1.057716 -0.063967 0.139 Uiso calc 0.55(2) A 1
H H7'C 1.053155 0.983559 -0.073354 0.139 Uiso calc 0.45(2) A 2
H H7'D 1.019922 1.109830 -0.042531 0.139 Uiso calc 0.45(2) A 2
C C8'A 1.199(3) 1.1360(16) -0.0246(4) 0.136(7) Uani d 0.55(2) A 1
H H8'A 1.233872 1.184056 -0.055681 0.205 Uiso calc 0.55(2) A 1
H H8'B 1.312957 1.107082 -0.006780 0.205 Uiso calc 0.55(2) A 1
H H8'C 1.125652 1.188309 -0.000638 0.205 Uiso calc 0.55(2) A 1
C C8'B 1.280(2) 1.050(2) -0.0404(4) 0.111(5) Uani d 0.45(2) A 2
H H8'D 1.312947 1.105567 -0.069535 0.166 Uiso calc 0.45(2) A 2
H H8'E 1.347397 0.971814 -0.044349 0.166 Uiso calc 0.45(2) A 2
H H8'F 1.316353 1.089349 -0.007150 0.166 Uiso calc 0.45(2) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O2 . . 119.57(13) ?
O3 S1 N12 . . 106.61(11) ?
O2 S1 N12 . . 106.68(10) ?
O3 S1 C1' . . 108.91(13) ?
O2 S1 C1' . . 107.49(13) ?
N12 S1 C1' . . 106.94(11) ?
C6 N1 C2 . . 122.35(18) ?
C6 N1 C10 . . 123.50(19) ?
C2 N1 C10 . . 114.07(17) ?
C13 N12 C11 . . 112.7(2) ?
C13 N12 S1 . . 116.04(16) ?
C11 N12 S1 . . 116.78(16) ?
O1 C2 N1 . . 119.4(2) ?
O1 C2 C3 . . 125.0(2) ?
N1 C2 C3 . . 115.6(2) ?
C4 C3 C2 . . 121.2(3) ?
C4 C3 H3A . . 119.4 ?
C2 C3 H3A . . 119.4 ?
C3 C4 C5 . . 120.7(2) ?
C3 C4 H4A . . 119.6 ?
C5 C4 H4A . . 119.6 ?
C6 C5 C4 . . 120.2(2) ?
C6 C5 H5A . . 119.9 ?
C4 C5 H5A . . 119.9 ?
C5 C6 N1 . . 119.8(2) ?
C5 C6 C7 . . 121.7(2) ?
N1 C6 C7 . . 118.5(2) ?
C6 C7 C8 . . 110.9(2) ?
C6 C7 C13 . . 110.2(2) ?
C8 C7 C13 . . 110.0(2) ?
C6 C7 H7A . . 108.6 ?
C8 C7 H7A . . 108.6 ?
C13 C7 H7A . . 108.6 ?
C9 C8 C7 . . 107.0(2) ?
C9 C8 H8A . . 110.3 ?
C7 C8 H8A . . 110.3 ?
C9 C8 H8B . . 110.3 ?
C7 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.6 ?
C8 C9 C10 . . 110.6(2) ?
C8 C9 C11 . . 109.5(2) ?
C10 C9 C11 . . 112.7(2) ?
C8 C9 H9A . . 107.9 ?
C10 C9 H9A . . 107.9 ?
C11 C9 H9A . . 107.9 ?
N1 C10 C9 . . 115.0(2) ?
N1 C10 H10A . . 108.5 ?
C9 C10 H10A . . 108.5 ?
N1 C10 H10B . . 108.5 ?
C9 C10 H10B . . 108.5 ?
H10A C10 H10B . . 107.5 ?
N12 C11 C9 . . 108.8(2) ?
N12 C11 H11A . . 109.9 ?
C9 C11 H11A . . 109.9 ?
N12 C11 H11B . . 109.9 ?
C9 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
N12 C13 C7 . . 109.45(19) ?
N12 C13 H13A . . 109.8 ?
C7 C13 H13A . . 109.8 ?
N12 C13 H13B . . 109.8 ?
C7 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
C6' C1' C2' . . 120.6(3) ?
C6' C1' S1 . . 120.5(2) ?
C2' C1' S1 . . 118.9(2) ?
C3' C2' C1' . . 118.6(3) ?
C3' C2' H2'A . . 120.7 ?
C1' C2' H2'A . . 120.7 ?
C4' C3' C2' . . 122.4(3) ?
C4' C3' H3'A . . 118.8 ?
C2' C3' H3'A . . 118.8 ?
C3' C4' C5' . . 118.0(3) ?
C3' C4' C7' . . 120.4(4) ?
C5' C4' C7' . . 121.6(4) ?
C4' C5' C6' . . 121.3(3) ?
C4' C5' H5'A . . 119.4 ?
C6' C5' H5'A . . 119.4 ?
C1' C6' C5' . . 119.2(3) ?
C1' C6' H6'A . . 120.4 ?
C5' C6' H6'A . . 120.4 ?
C8'B C7' C4' . . 119.0(6) ?
C8'A C7' C4' . . 114.5(5) ?
C8'A C7' H7'A . . 108.6 ?
C4' C7' H7'A . . 108.6 ?
C8'A C7' H7'B . . 108.6 ?
C4' C7' H7'B . . 108.6 ?
H7'A C7' H7'B . . 107.6 ?
C8'B C7' H7'C . . 107.6 ?
C4' C7' H7'C . . 107.6 ?
C8'B C7' H7'D . . 107.6 ?
C4' C7' H7'D . . 107.6 ?
H7'C C7' H7'D . . 107.0 ?
C7' C8'A H8'A . . 109.5 ?
C7' C8'A H8'B . . 109.5 ?
H8'A C8'A H8'B . . 109.5 ?
C7' C8'A H8'C . . 109.5 ?
H8'A C8'A H8'C . . 109.5 ?
H8'B C8'A H8'C . . 109.5 ?
C7' C8'B H8'D . . 109.5 ?
C7' C8'B H8'E . . 109.5 ?
H8'D C8'B H8'E . . 109.5 ?
C7' C8'B H8'F . . 109.5 ?
H8'D C8'B H8'F . . 109.5 ?
H8'E C8'B H8'F . . 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 O3 . 1.428(2) ?
S1 O2 . 1.429(2) ?
S1 N12 . 1.635(2) ?
S1 C1' . 1.770(3) ?
O1 C2 . 1.233(3) ?
N1 C6 . 1.375(3) ?
N1 C2 . 1.400(3) ?
N1 C10 . 1.479(3) ?
N12 C13 . 1.471(3) ?
N12 C11 . 1.478(3) ?
C2 C3 . 1.429(3) ?
C3 C4 . 1.352(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.383(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.359(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.502(4) ?
C7 C8 . 1.519(4) ?
C7 C13 . 1.535(3) ?
C7 H7A . 0.9800 ?
C8 C9 . 1.516(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.520(4) ?
C9 C11 . 1.527(4) ?
C9 H9A . 0.9800 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C1' C6' . 1.368(4) ?
C1' C2' . 1.389(4) ?
C2' C3' . 1.383(5) ?
C2' H2'A . 0.9300 ?
C3' C4' . 1.365(6) ?
C3' H3'A . 0.9300 ?
C4' C5' . 1.381(5) ?
C4' C7' . 1.515(4) ?
C5' C6' . 1.396(4) ?
C5' H5'A . 0.9300 ?
C6' H6'A . 0.9300 ?
C7' C8'B . 1.385(12) ?
C7' C8'A . 1.447(11) ?
C7' H7'A . 0.9700 ?
C7' H7'B . 0.9700 ?
C7' H7'C . 0.9700 ?
C7' H7'D . 0.9700 ?
C8'A H8'A . 0.9600 ?
C8'A H8'B . 0.9600 ?
C8'A H8'C . 0.9600 ?
C8'B H8'D . 0.9600 ?
C8'B H8'E . 0.9600 ?
C8'B H8'F . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H5A O1 1_655 0.93 2.336 3.116(3) 141 y
C7 H7A O2 3_755 0.98 2.444 3.254(3) 140 y
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
O3 S1 N12 C13 . . . . -176.35(18) ?
O2 S1 N12 C13 . . . . 54.8(2) ?
C1' S1 N12 C13 . . . . -60.0(2) ?
O3 S1 N12 C11 . . . . -39.7(2) ?
O2 S1 N12 C11 . . . . -168.57(19) ?
C1' S1 N12 C11 . . . . 76.6(2) y
C6 N1 C2 O1 . . . . 179.2(2) ?
C10 N1 C2 O1 . . . . 2.3(3) ?
C6 N1 C2 C3 . . . . -1.1(3) ?
C10 N1 C2 C3 . . . . -178.03(19) ?
O1 C2 C3 C4 . . . . -178.3(2) ?
N1 C2 C3 C4 . . . . 2.1(3) ?
C2 C3 C4 C5 . . . . -1.3(4) ?
C3 C4 C5 C6 . . . . -0.7(4) ?
C4 C5 C6 N1 . . . . 1.7(4) ?
C4 C5 C6 C7 . . . . -176.9(2) ?
C2 N1 C6 C5 . . . . -0.7(3) ?
C10 N1 C6 C5 . . . . 175.9(2) ?
C2 N1 C6 C7 . . . . 177.89(18) ?
C10 N1 C6 C7 . . . . -5.5(3) ?
C5 C6 C7 C8 . . . . -148.0(2) ?
N1 C6 C7 C8 . . . . 33.4(3) ?
C5 C6 C7 C13 . . . . 90.0(3) ?
N1 C6 C7 C13 . . . . -88.6(3) ?
C6 C7 C8 C9 . . . . -61.4(3) ?
C13 C7 C8 C9 . . . . 60.7(3) ?
C7 C8 C9 C10 . . . . 62.7(3) ?
C7 C8 C9 C11 . . . . -62.1(3) ?
C6 N1 C10 C9 . . . . 6.6(3) ?
C2 N1 C10 C9 . . . . -176.56(19) ?
C8 C9 C10 N1 . . . . -35.6(3) ?
C11 C9 C10 N1 . . . . 87.4(3) ?
C13 N12 C11 C9 . . . . -58.7(3) ?
S1 N12 C11 C9 . . . . 163.28(18) ?
C8 C9 C11 N12 . . . . 60.8(3) ?
C10 C9 C11 N12 . . . . -62.8(3) ?
C11 N12 C13 C7 . . . . 57.4(3) ?
S1 N12 C13 C7 . . . . -164.26(18) ?
C6 C7 C13 N12 . . . . 64.3(3) ?
C8 C7 C13 N12 . . . . -58.3(3) ?
O3 S1 C1' C6' . . . . -146.7(2) ?
O2 S1 C1' C6' . . . . -15.8(3) ?
N12 S1 C1' C6' . . . . 98.4(2) ?
O3 S1 C1' C2' . . . . 35.4(3) ?
O2 S1 C1' C2' . . . . 166.3(2) ?
N12 S1 C1' C2' . . . . -79.4(2) y
C6' C1' C2' C3' . . . . 0.0(5) ?
S1 C1' C2' C3' . . . . 177.9(3) ?
C1' C2' C3' C4' . . . . -0.4(5) ?
C2' C3' C4' C5' . . . . 0.7(6) ?
C2' C3' C4' C7' . . . . -179.3(3) ?
C3' C4' C5' C6' . . . . -0.7(5) ?
C7' C4' C5' C6' . . . . 179.3(3) ?
C2' C1' C6' C5' . . . . 0.0(4) ?
S1 C1' C6' C5' . . . . -177.9(2) ?
C4' C5' C6' C1' . . . . 0.4(5) ?
C3' C4' C7' C8'B . . . . 154.4(12) ?
C5' C4' C7' C8'B . . . . -25.7(12) ?
C3' C4' C7' C8'A . . . . 101.1(12) ?
C5' C4' C7' C8'A . . . . -78.9(12) ?
