#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:28:50 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158021.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_7158021
loop_
_publ_author_name
'Devarahosahalli Veeranna, Kirana'
'Kanti Das, Kanak'
'Baskaran, Sundarababu'
_publ_section_title
;
 Reversal of polarity by catalytic SET oxidation: synthesis of
 azabicyclo[m.n.0]alkanes via chemoselective
 reduction of amidines.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4054
_journal_page_last               4059
_journal_paper_doi               10.1039/d1ob00416f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C28 H28 N2 O4 S'
_chemical_formula_weight         488.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.176(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9256(6)
_cell_length_b                   19.2120(12)
_cell_length_c                   12.4670(8)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.29
_cell_measurement_theta_min      2.41
_cell_volume                     2486.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27394
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.996
_diffrn_reflns_theta_max         23.996
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0439
_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)+(0.0509P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2458
_reflns_number_total             3861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00416f2.cif
_cod_data_source_block           1024
_cod_depositor_comments
'Adding full bibliography for 7158020--7158024.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7158021
_shelx_shelxl_version_number     2014/7
_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   0.970
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9696(3) 0.44581(15) 0.3012(3) 0.0558(8) Uani 1 1 d . . . . .
H1 H 0.9059 0.4175 0.2546 0.067 Uiso 1 1 calc R U . . .
C2 C 0.9824(3) 0.51365(16) 0.2690(3) 0.0659(9) Uani 1 1 d . . . . .
H2 H 0.9278 0.5308 0.2012 0.079 Uiso 1 1 calc R U . . .
C3 C 1.0757(4) 0.55510(17) 0.3372(4) 0.0729(11) Uani 1 1 d . . . . .
H3 H 1.0843 0.6008 0.3161 0.087 Uiso 1 1 calc R U . . .
C4 C 1.1569(3) 0.52982(18) 0.4369(4) 0.0763(11) Uani 1 1 d . . . . .
H4 H 1.2206 0.5583 0.4830 0.092 Uiso 1 1 calc R U . . .
C5 C 1.1443(3) 0.46146(15) 0.4693(3) 0.0587(8) Uani 1 1 d . . . . .
H5 H 1.1997 0.4443 0.5367 0.070 Uiso 1 1 calc R U . . .
C6 C 1.0497(3) 0.41953(13) 0.4013(3) 0.0444(7) Uani 1 1 d . . . . .
C7 C 1.0311(3) 0.34722(13) 0.4409(2) 0.0546(8) Uani 1 1 d . . . . .
H7A H 1.1013 0.3370 0.5090 0.065 Uiso 1 1 calc R U . . .
H7B H 0.9517 0.3462 0.4602 0.065 Uiso 1 1 calc R U . . .
C8 C 1.1313(3) 0.28318(14) 0.3097(2) 0.0509(8) Uani 1 1 d . . . . .
H8A H 1.2112 0.2727 0.3685 0.061 Uiso 1 1 calc R U . . .
H8B H 1.1433 0.3248 0.2702 0.061 Uiso 1 1 calc R U . . .
C9 C 1.0907(3) 0.22276(13) 0.2289(2) 0.0450(7) Uani 1 1 d . . . . .
C10 C 1.1956(3) 0.17492(15) 0.2192(3) 0.0627(9) Uani 1 1 d . . . . .
H10A H 1.2492 0.1991 0.1833 0.094 Uiso 1 1 calc R U . . .
H10B H 1.1579 0.1350 0.1748 0.094 Uiso 1 1 calc R U . . .
H10C H 1.2468 0.1601 0.2931 0.094 Uiso 1 1 calc R U . . .
C11 C 0.9621(2) 0.19634(12) 0.2427(2) 0.0383(7) Uani 1 1 d . . . . .
C12 C 0.9342(2) 0.24407(12) 0.3271(2) 0.0379(6) Uani 1 1 d . . . . .
C13 C 0.9679(2) 0.23031(13) 0.1339(2) 0.0417(7) Uani 1 1 d . . . . .
H13 H 0.9606 0.1963 0.0737 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9043(2) 0.29754(13) 0.0900(2) 0.0412(7) Uani 1 1 d . . . . .
C15 C 0.7782(3) 0.31159(14) 0.0855(2) 0.0476(7) Uani 1 1 d . . . . .
H15 H 0.7333 0.2793 0.1144 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7187(3) 0.37235(16) 0.0391(3) 0.0617(9) Uani 1 1 d . . . . .
H16 H 0.6344 0.3811 0.0373 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7832(4) 0.41980(17) -0.0044(3) 0.0704(10) Uani 1 1 d . . . . .
H17 H 0.7430 0.4611 -0.0351 0.085 Uiso 1 1 calc R U . . .
C18 C 0.9074(4) 0.40674(16) -0.0031(3) 0.0687(10) Uani 1 1 d . . . . .
H18 H 0.9506 0.4390 -0.0338 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9682(3) 0.34576(15) 0.0439(2) 0.0555(8) Uani 1 1 d . . . . .
H19 H 1.0521 0.3370 0.0445 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9387(2) 0.12016(14) 0.2413(3) 0.0463(7) Uani 1 1 d . . . . .
C21 C 0.8920(3) 0.02623(14) 0.3436(3) 0.0792(11) Uani 1 1 d . . . . .
H21A H 0.8160 0.0175 0.2811 0.119 Uiso 1 1 calc R U . . .
H21B H 0.8740 0.0177 0.4131 0.119 Uiso 1 1 calc R U . . .
H21C H 0.9600 -0.0041 0.3389 0.119 Uiso 1 1 calc R U . . .
C22 C 0.5941(3) 0.26900(13) 0.3004(3) 0.0446(7) Uani 1 1 d . . . . .
C23 C 0.5932(3) 0.31239(16) 0.3889(3) 0.0618(9) Uani 1 1 d . . . . .
H23 H 0.6515 0.3054 0.4605 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5046(3) 0.36637(16) 0.3698(3) 0.0682(9) Uani 1 1 d . . . . .
H24 H 0.5048 0.3955 0.4295 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4163(3) 0.37821(15) 0.2651(3) 0.0546(8) Uani 1 1 d . . . . .
C26 C 0.4178(3) 0.33364(16) 0.1791(3) 0.0600(8) Uani 1 1 d . . . . .
H26 H 0.3584 0.3400 0.1079 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5059(3) 0.27942(16) 0.1961(3) 0.0553(8) Uani 1 1 d . . . . .
H27 H 0.5050 0.2501 0.1365 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3228(3) 0.43810(15) 0.2466(3) 0.0797(11) Uani 1 1 d . . . . .
H28A H 0.3692 0.4813 0.2549 0.119 Uiso 1 1 calc R U . . .
H28B H 0.2774 0.4359 0.3011 0.119 Uiso 1 1 calc R U . . .
H28C H 0.2625 0.4353 0.1719 0.119 Uiso 1 1 calc R U . . .
N1 N 1.0259(2) 0.29276(10) 0.35783(19) 0.0436(6) Uani 1 1 d . . . . .
N2 N 0.8403(2) 0.24418(11) 0.37194(18) 0.0445(6) Uani 1 1 d . . . . .
O1 O 0.9336(2) 0.08282(10) 0.16255(19) 0.0672(6) Uani 1 1 d . . . . .
O2 O 0.93123(17) 0.09773(9) 0.34037(17) 0.0541(5) Uani 1 1 d . . . . .
O3 O 0.69309(16) 0.16833(9) 0.21590(15) 0.0483(5) Uani 1 1 d . . . . .
O4 O 0.69336(17) 0.15728(9) 0.41190(16) 0.0563(6) Uani 1 1 d . . . . .
S1 S 0.70863(6) 0.20080(4) 0.32339(6) 0.0444(2) Uani 1 1 d . . . . .
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'
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 C1 C2 121.0(3) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 119.4(3) . . ?
C1 C6 C7 121.4(3) . . ?
N1 C7 C6 114.0(2) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 105.4(2) . . ?
N1 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
N1 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C13 C9 C10 121.0(2) . . ?
C13 C9 C8 117.3(2) . . ?
C10 C9 C8 116.8(2) . . ?
C13 C9 C11 59.96(17) . . ?
C10 C9 C11 123.2(2) . . ?
C8 C9 C11 105.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C11 C12 122.7(2) . . ?
C20 C11 C13 117.8(2) . . ?
C12 C11 C13 115.9(2) . . ?
C20 C11 C9 118.6(2) . . ?
C12 C11 C9 105.5(2) . . ?
C13 C11 C9 58.08(16) . . ?
N2 C12 N1 119.5(2) . . ?
N2 C12 C11 131.1(2) . . ?
N1 C12 C11 109.4(2) . . ?
C14 C13 C9 125.2(2) . . ?
C14 C13 C11 123.7(2) . . ?
C9 C13 C11 61.96(17) . . ?
C14 C13 H13 112.4 . . ?
C9 C13 H13 112.4 . . ?
C11 C13 H13 112.4 . . ?
C15 C14 C19 118.3(2) . . ?
C15 C14 C13 121.8(2) . . ?
C19 C14 C13 119.7(2) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O1 C20 O2 124.2(3) . . ?
O1 C20 C11 124.2(3) . . ?
O2 C20 C11 111.6(3) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.4(3) . . ?
C27 C22 S1 120.9(2) . . ?
C23 C22 S1 119.7(2) . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 117.4(3) . . ?
C26 C25 C28 121.8(3) . . ?
C24 C25 C28 120.8(3) . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 120.2(3) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 N1 C7 124.4(2) . . ?
C12 N1 C8 114.1(2) . . ?
C7 N1 C8 121.2(2) . . ?
C12 N2 S1 124.41(19) . . ?
C20 O2 C21 116.0(2) . . ?
O4 S1 O3 117.07(11) . . ?
O4 S1 N2 108.51(12) . . ?
O3 S1 N2 114.00(10) . . ?
O4 S1 C22 108.02(12) . . ?
O3 S1 C22 107.31(13) . . ?
N2 S1 C22 100.46(12) . . ?
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
C1 C6 1.378(4) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.509(3) . ?
C7 N1 1.460(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.467(3) . ?
C8 C9 1.510(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.494(4) . ?
C9 C10 1.503(3) . ?
C9 C11 1.554(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C20 1.485(4) . ?
C11 C12 1.497(3) . ?
C11 C13 1.524(3) . ?
C12 N2 1.313(3) . ?
C12 N1 1.336(3) . ?
C13 C14 1.488(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.387(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.203(3) . ?
C20 O2 1.334(3) . ?
C21 O2 1.443(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.370(4) . ?
C22 C23 1.386(4) . ?
C22 S1 1.773(3) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 C28 1.508(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N2 S1 1.609(2) . ?
O3 S1 1.4393(18) . ?
O4 S1 1.4350(18) . ?
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
C6 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 -175.9(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C2 C1 C6 C7 176.0(2) . . . . ?
C5 C6 C7 N1 -130.1(3) . . . . ?
C1 C6 C7 N1 53.3(4) . . . . ?
N1 C8 C9 C13 59.5(3) . . . . ?
N1 C8 C9 C10 -145.1(2) . . . . ?
N1 C8 C9 C11 -4.3(3) . . . . ?
C13 C9 C11 C20 106.6(3) . . . . ?
C10 C9 C11 C20 -2.7(4) . . . . ?
C8 C9 C11 C20 -140.4(3) . . . . ?
C13 C9 C11 C12 -111.2(2) . . . . ?
C10 C9 C11 C12 139.4(3) . . . . ?
C8 C9 C11 C12 1.7(3) . . . . ?
C10 C9 C11 C13 -109.4(3) . . . . ?
C8 C9 C11 C13 113.0(2) . . . . ?
C20 C11 C12 N2 -37.5(4) . . . . ?
C13 C11 C12 N2 120.7(3) . . . . ?
C9 C11 C12 N2 -177.7(3) . . . . ?
C20 C11 C12 N1 141.9(2) . . . . ?
C13 C11 C12 N1 -59.9(3) . . . . ?
C9 C11 C12 N1 1.7(3) . . . . ?
C10 C9 C13 C14 -133.8(3) . . . . ?
C8 C9 C13 C14 20.6(3) . . . . ?
C11 C9 C13 C14 113.2(3) . . . . ?
C10 C9 C13 C11 113.1(3) . . . . ?
C8 C9 C13 C11 -92.6(2) . . . . ?
C20 C11 C13 C14 136.5(3) . . . . ?
C12 C11 C13 C14 -22.8(4) . . . . ?
C9 C11 C13 C14 -115.5(3) . . . . ?
C20 C11 C13 C9 -108.0(2) . . . . ?
C12 C11 C13 C9 92.7(2) . . . . ?
C9 C13 C14 C15 -123.4(3) . . . . ?
C11 C13 C14 C15 -46.2(4) . . . . ?
C9 C13 C14 C19 61.8(4) . . . . ?
C11 C13 C14 C19 139.1(3) . . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
C13 C14 C15 C16 -176.4(3) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C14 -0.1(5) . . . . ?
C15 C14 C19 C18 1.3(4) . . . . ?
C13 C14 C19 C18 176.3(3) . . . . ?
C12 C11 C20 O1 163.5(3) . . . . ?
C13 C11 C20 O1 5.7(4) . . . . ?
C9 C11 C20 O1 -61.1(4) . . . . ?
C12 C11 C20 O2 -19.9(3) . . . . ?
C13 C11 C20 O2 -177.7(2) . . . . ?
C9 C11 C20 O2 115.5(3) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
S1 C22 C23 C24 178.9(2) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C23 C24 C25 C28 -178.9(3) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C28 C25 C26 C27 178.6(3) . . . . ?
C23 C22 C27 C26 1.0(4) . . . . ?
S1 C22 C27 C26 -179.2(2) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
N2 C12 N1 C7 0.8(4) . . . . ?
C11 C12 N1 C7 -178.6(2) . . . . ?
N2 C12 N1 C8 174.7(2) . . . . ?
C11 C12 N1 C8 -4.8(3) . . . . ?
C6 C7 N1 C12 -130.2(3) . . . . ?
C6 C7 N1 C8 56.4(3) . . . . ?
C9 C8 N1 C12 5.8(3) . . . . ?
C9 C8 N1 C7 179.9(2) . . . . ?
N1 C12 N2 S1 165.35(19) . . . . ?
C11 C12 N2 S1 -15.3(4) . . . . ?
O1 C20 O2 C21 -11.2(4) . . . . ?
C11 C20 O2 C21 172.2(2) . . . . ?
C12 N2 S1 O4 124.3(2) . . . . ?
C12 N2 S1 O3 -8.1(3) . . . . ?
C12 N2 S1 C22 -122.5(2) . . . . ?
C27 C22 S1 O4 -122.6(2) . . . . ?
C23 C22 S1 O4 57.2(2) . . . . ?
C27 C22 S1 O3 4.4(3) . . . . ?
C23 C22 S1 O3 -175.7(2) . . . . ?
C27 C22 S1 N2 123.8(2) . . . . ?
C23 C22 S1 N2 -56.3(2) . . . . ?
