#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222917.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_2222917
loop_
_publ_author_name
'Chinnakali, K.'
'Sudha, D.'
'Jayagobi, M.'
'Raghunathan, R.'
'Fun, Hoong-Kun'
_publ_section_title
cis-1-Ethyl-4,4,6,8-tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1H-pyrrolo[3',4':3,4]pyrano[6,5-d]pyrimidine-7,9-dione
_journal_coeditor_code           WN2336
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1862
_journal_page_last               o1863
_journal_paper_doi               10.1107/S1600536809026361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H29 N3 O5 S'
_chemical_formula_moiety         'C22 H29 N3 O5 S'
_chemical_formula_sum            'C22 H29 N3 O5 S'
_chemical_formula_weight         447.54
_chemical_name_systematic
;
cis-1-Ethyl-4,4,6,8-tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-\
1H-pyrrolo[3',4':3,4]pyrano[6,5-d]pyrimidine-7,9-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2140(2)
_cell_length_b                   9.5681(2)
_cell_length_c                   16.8256(3)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.91
_cell_measurement_theta_min      2.45
_cell_volume                     2101.43(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92335
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                9848
_reflns_number_total             10993
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2336.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222917
_cod_database_fobs_code          2222917
loop_
_symmetry_equiv_pos_as_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_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.583987(12) 0.842927(15) 0.406869(9) 0.01234(4) Uani d . 1 . .
O O1 0.65851(4) 0.94222(5) 0.38823(4) 0.01920(10) Uani d . 1 . .
O O2 0.54783(5) 0.84656(6) 0.48296(3) 0.01802(10) Uani d . 1 . .
O O3 0.48049(4) 0.66605(5) 0.12573(3) 0.01221(8) Uani d . 1 . .
O O4 0.56281(5) 0.22291(5) 0.20707(4) 0.01945(10) Uani d . 1 . .
O O5 0.34489(4) 0.46219(5) 0.34319(3) 0.01542(9) Uani d . 1 . .
N N1 0.48436(4) 0.86053(6) 0.33745(3) 0.01170(8) Uani d . 1 . .
N N2 0.52189(4) 0.44704(5) 0.16924(3) 0.01178(8) Uani d . 1 . .
N N3 0.45765(4) 0.34362(5) 0.27803(3) 0.01201(9) Uani d . 1 . .
C C1 0.50142(5) 0.87879(6) 0.25331(4) 0.01246(9) Uani d . 1 . .
H H1A 0.5568 0.8197 0.2414 0.015 Uiso calc R 1 . .
H H1B 0.5170 0.9753 0.2425 0.015 Uiso calc R 1 . .
C C2 0.39850(5) 0.83406(6) 0.20456(4) 0.01116(9) Uani d . 1 . .
H H2 0.3507 0.9129 0.2011 0.013 Uiso calc R 1 . .
C C3 0.36105(4) 0.71839(6) 0.25639(3) 0.01025(9) Uani d . 1 . .
H H3 0.2865 0.7081 0.2437 0.012 Uiso calc R 1 . .
C C4 0.39216(4) 0.77336(6) 0.34312(4) 0.01094(9) Uani d . 1 . .
H H4 0.4110 0.6948 0.3798 0.013 Uiso calc R 1 . .
C C5 0.40701(5) 0.78390(6) 0.11965(4) 0.01210(9) Uani d . 1 . .
C C6 0.46937(4) 0.56814(6) 0.18057(3) 0.01023(9) Uani d . 1 . .
C C7 0.41350(4) 0.58284(6) 0.24165(3) 0.01009(9) Uani d . 1 . .
C C8 0.63400(5) 0.67386(6) 0.39643(4) 0.01179(9) Uani d . 1 . .
C C9 0.60216(5) 0.56445(7) 0.44136(4) 0.01306(10) Uani d . 1 . .
H H9 0.5562 0.5809 0.4769 0.016 Uiso calc R 1 . .
C C10 0.63973(5) 0.43040(7) 0.43263(4) 0.01394(10) Uani d . 1 . .
H H10 0.6177 0.3572 0.4620 0.017 Uiso calc R 1 . .
C C11 0.71018(5) 0.40403(7) 0.38037(4) 0.01433(10) Uani d . 1 . .
C C12 0.74167(5) 0.51562(7) 0.33623(4) 0.01645(11) Uani d . 1 . .
H H12 0.7884 0.4996 0.3012 0.020 Uiso calc R 1 . .
C C13 0.70416(5) 0.64999(7) 0.34392(4) 0.01486(10) Uani d . 1 . .
H H13 0.7257 0.7233 0.3143 0.018 Uiso calc R 1 . .
C C14 0.75187(6) 0.25884(7) 0.37293(5) 0.02037(12) Uani d . 1 . .
H H14A 0.7406 0.2040 0.4185 0.031 Uiso calc R 1 . .
H H14B 0.8240 0.2640 0.3709 0.031 Uiso calc R 1 . .
H H14C 0.7175 0.2160 0.3246 0.031 Uiso calc R 1 . .
C C15 0.45325(6) 0.89403(7) 0.07111(4) 0.01763(11) Uani d . 1 . .
H H15A 0.4595 0.8570 0.0191 0.026 Uiso calc R 1 . .
H H15B 0.5198 0.9198 0.0987 0.026 Uiso calc R 1 . .
H H15C 0.4097 0.9749 0.0649 0.026 Uiso calc R 1 . .
C C16 0.30475(5) 0.73203(7) 0.07499(4) 0.01565(10) Uani d . 1 . .
H H16A 0.3128 0.7040 0.0216 0.023 Uiso calc R 1 . .
H H16B 0.2550 0.8057 0.0721 0.023 Uiso calc R 1 . .
H H16C 0.2820 0.6537 0.1031 0.023 Uiso calc R 1 . .
C C17 0.51744(5) 0.33126(6) 0.21815(4) 0.01279(9) Uani d . 1 . .
C C18 0.40139(5) 0.46334(6) 0.29140(4) 0.01094(9) Uani d . 1 . .
C C19 0.58284(6) 0.43377(7) 0.10385(4) 0.01794(12) Uani d . 1 . .
H H19A 0.5632 0.5055 0.0646 0.027 Uiso calc R 1 . .
H H19B 0.5709 0.3437 0.0790 0.027 Uiso calc R 1 . .
H H19C 0.6542 0.4433 0.1252 0.027 Uiso calc R 1 . .
C C20 0.45052(6) 0.22000(7) 0.32843(4) 0.01626(11) Uani d . 1 . .
H H20A 0.5176 0.1809 0.3441 0.024 Uiso calc R 1 . .
H H20B 0.4067 0.1518 0.2986 0.024 Uiso calc R 1 . .
H H20C 0.4226 0.2464 0.3756 0.024 Uiso calc R 1 . .
C C21 0.30950(5) 0.86157(7) 0.37333(4) 0.01587(11) Uani d . 1 . .
H H21A 0.3397 0.9115 0.4214 0.019 Uiso calc R 1 . .
H H21B 0.2841 0.9303 0.3327 0.019 Uiso calc R 1 . .
C C22 0.21975(5) 0.77395(9) 0.39250(4) 0.02000(13) Uani d . 1 . .
H H22A 0.1715 0.8334 0.4133 0.030 Uiso calc R 1 . .
H H22B 0.2445 0.7044 0.4319 0.030 Uiso calc R 1 . .
H H22C 0.1867 0.7290 0.3444 0.030 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S1 O1 . . 120.86(3) ?
O2 S1 N1 . . 107.07(3) ?
O1 S1 N1 . . 106.28(3) ?
O2 S1 C8 . . 107.01(3) ?
O1 S1 C8 . . 107.69(3) ?
N1 S1 C8 . . 107.27(3) ?
C6 O3 C5 . . 116.05(5) ?
C1 N1 C4 . . 112.02(5) ?
C1 N1 S1 . . 118.22(4) ?
C4 N1 S1 . . 118.29(4) ?
C6 N2 C17 . . 121.36(5) ?
C6 N2 C19 . . 121.55(5) ?
C17 N2 C19 . . 117.06(5) ?
C17 N3 C18 . . 124.43(5) ?
C17 N3 C20 . . 116.67(5) ?
C18 N3 C20 . . 118.85(5) ?
N1 C1 C2 . . 102.97(5) ?
N1 C1 H1A . . 111.2 ?
C2 C1 H1A . . 111.2 ?
N1 C1 H1B . . 111.2 ?
C2 C1 H1B . . 111.2 ?
H1A C1 H1B . . 109.1 ?
C5 C2 C1 . . 113.53(5) ?
C5 C2 C3 . . 112.41(5) ?
C1 C2 C3 . . 103.53(5) ?
C5 C2 H2 . . 109.1 ?
C1 C2 H2 . . 109.1 ?
C3 C2 H2 . . 109.1 ?
C7 C3 C2 . . 109.20(5) ?
C7 C3 C4 . . 112.71(5) ?
C2 C3 C4 . . 103.22(5) ?
C7 C3 H3 . . 110.5 ?
C2 C3 H3 . . 110.5 ?
C4 C3 H3 . . 110.5 ?
N1 C4 C21 . . 110.21(5) ?
N1 C4 C3 . . 103.29(5) ?
C21 C4 C3 . . 113.77(5) ?
N1 C4 H4 . . 109.8 ?
C21 C4 H4 . . 109.8 ?
C3 C4 H4 . . 109.8 ?
O3 C5 C15 . . 104.54(5) ?
O3 C5 C16 . . 107.92(5) ?
C15 C5 C16 . . 111.16(5) ?
O3 C5 C2 . . 108.51(5) ?
C15 C5 C2 . . 112.29(5) ?
C16 C5 C2 . . 112.02(5) ?
O3 C6 C7 . . 125.30(5) ?
O3 C6 N2 . . 112.40(5) ?
C7 C6 N2 . . 122.30(5) ?
C6 C7 C18 . . 118.58(5) ?
C6 C7 C3 . . 121.95(5) ?
C18 C7 C3 . . 119.43(5) ?
C9 C8 C13 . . 120.45(6) ?
C9 C8 S1 . . 118.99(5) ?
C13 C8 S1 . . 120.56(5) ?
C10 C9 C8 . . 119.49(6) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C9 C10 C11 . . 121.05(6) ?
C9 C10 H10 . . 119.5 ?
C11 C10 H10 . . 119.5 ?
C10 C11 C12 . . 118.52(6) ?
C10 C11 C14 . . 120.40(6) ?
C12 C11 C14 . . 121.08(6) ?
C13 C12 C11 . . 121.05(6) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C12 C13 C8 . . 119.44(6) ?
C12 C13 H13 . . 120.3 ?
C8 C13 H13 . . 120.3 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C5 C15 H15A . . 109.5 ?
C5 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C5 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C5 C16 H16A . . 109.5 ?
C5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O4 C17 N3 . . 122.21(6) ?
O4 C17 N2 . . 121.22(6) ?
N3 C17 N2 . . 116.56(5) ?
O5 C18 N3 . . 120.03(5) ?
O5 C18 C7 . . 123.51(5) ?
N3 C18 C7 . . 116.46(5) ?
N2 C19 H19A . . 109.5 ?
N2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N3 C20 H20A . . 109.5 ?
N3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C4 . . 112.69(6) ?
C22 C21 H21A . . 109.1 ?
C4 C21 H21A . . 109.1 ?
C22 C21 H21B . . 109.1 ?
C4 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 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 O2 . 1.4348(6) ?
S1 O1 . 1.4376(6) ?
S1 N1 . 1.6271(6) ?
S1 C8 . 1.7665(6) ?
O3 C6 . 1.3391(7) ?
O3 C5 . 1.4811(8) ?
O4 C17 . 1.2262(8) ?
O5 C18 . 1.2326(7) ?
N1 C1 . 1.4783(8) ?
N1 C4 . 1.4917(8) ?
N2 C6 . 1.3790(8) ?
N2 C17 . 1.3867(8) ?
N2 C19 . 1.4666(8) ?
N3 C17 . 1.3787(8) ?
N3 C18 . 1.4026(8) ?
N3 C20 . 1.4669(8) ?
C1 C2 . 1.5357(9) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C2 C5 . 1.5277(9) ?
C2 C3 . 1.5377(8) ?
C2 H2 . 0.98 ?
C3 C7 . 1.5091(8) ?
C3 C4 . 1.5455(8) ?
C3 H3 . 0.98 ?
C4 C21 . 1.5285(9) ?
C4 H4 . 0.98 ?
C5 C15 . 1.5185(9) ?
C5 C16 . 1.5236(9) ?
C6 C7 . 1.3627(8) ?
C7 C18 . 1.4405(8) ?
C8 C9 . 1.3940(9) ?
C8 C13 . 1.3954(9) ?
C9 C10 . 1.3914(9) ?
C9 H9 . 0.93 ?
C10 C11 . 1.3992(9) ?
C10 H10 . 0.93 ?
C11 C12 . 1.4003(10) ?
C11 C14 . 1.5068(9) ?
C12 C13 . 1.3912(9) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 C22 . 1.5273(11) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
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
C4 H4 O5 . 0.98 2.43 3.0422(8) 120
C1 H1B O4 1_565 0.97 2.54 3.5072(8) 177
C16 H16B O5 2_555 0.96 2.57 3.3914(8) 144
C19 H19C O1 2_645 0.96 2.52 3.4006(9) 153
C20 H20C O2 3_666 0.96 2.51 3.2335(8) 132
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
O2 S1 N1 C1 . . . . 172.18(4) ?
O1 S1 N1 C1 . . . . 41.74(5) ?
C8 S1 N1 C1 . . . . -73.25(5) ?
O2 S1 N1 C4 . . . . -47.28(5) ?
O1 S1 N1 C4 . . . . -177.72(5) ?
C8 S1 N1 C4 . . . . 67.29(5) ?
C4 N1 C1 C2 . . . . 15.62(6) ?
S1 N1 C1 C2 . . . . 158.49(4) ?
N1 C1 C2 C5 . . . . -155.54(5) ?
N1 C1 C2 C3 . . . . -33.37(6) ?
C5 C2 C3 C7 . . . . 41.74(6) ?
C1 C2 C3 C7 . . . . -81.18(5) ?
C5 C2 C3 C4 . . . . 161.86(5) ?
C1 C2 C3 C4 . . . . 38.94(6) ?
C1 N1 C4 C21 . . . . -113.51(6) ?
S1 N1 C4 C21 . . . . 103.65(5) ?
C1 N1 C4 C3 . . . . 8.38(6) ?
S1 N1 C4 C3 . . . . -134.46(4) ?
C7 C3 C4 N1 . . . . 88.77(5) ?
C2 C3 C4 N1 . . . . -28.91(6) ?
C7 C3 C4 C21 . . . . -151.76(5) ?
C2 C3 C4 C21 . . . . 90.56(6) ?
C6 O3 C5 C15 . . . . 165.61(5) ?
C6 O3 C5 C16 . . . . -75.98(6) ?
C6 O3 C5 C2 . . . . 45.61(7) ?
C1 C2 C5 O3 . . . . 57.44(6) ?
C3 C2 C5 O3 . . . . -59.67(6) ?
C1 C2 C5 C15 . . . . -57.61(7) ?
C3 C2 C5 C15 . . . . -174.72(5) ?
C1 C2 C5 C16 . . . . 176.47(5) ?
C3 C2 C5 C16 . . . . 59.37(7) ?
C5 O3 C6 C7 . . . . -15.49(8) ?
C5 O3 C6 N2 . . . . 164.75(5) ?
C17 N2 C6 O3 . . . . -177.85(5) ?
C19 N2 C6 O3 . . . . 0.65(8) ?
C17 N2 C6 C7 . . . . 2.38(9) ?
C19 N2 C6 C7 . . . . -179.12(6) ?
O3 C6 C7 C18 . . . . 174.43(6) ?
N2 C6 C7 C18 . . . . -5.82(9) ?
O3 C6 C7 C3 . . . . -3.19(9) ?
N2 C6 C7 C3 . . . . 176.56(5) ?
C2 C3 C7 C6 . . . . -10.74(8) ?
C4 C3 C7 C6 . . . . -124.84(6) ?
C2 C3 C7 C18 . . . . 171.67(5) ?
C4 C3 C7 C18 . . . . 57.57(7) ?
O2 S1 C8 C9 . . . . 21.57(6) ?
O1 S1 C8 C9 . . . . 152.92(5) ?
N1 S1 C8 C9 . . . . -93.05(5) ?
O2 S1 C8 C13 . . . . -158.55(5) ?
O1 S1 C8 C13 . . . . -27.20(6) ?
N1 S1 C8 C13 . . . . 86.83(6) ?
C13 C8 C9 C10 . . . . -0.94(9) ?
S1 C8 C9 C10 . . . . 178.93(5) ?
C8 C9 C10 C11 . . . . 0.98(10) ?
C9 C10 C11 C12 . . . . -0.55(10) ?
C9 C10 C11 C14 . . . . 178.68(6) ?
C10 C11 C12 C13 . . . . 0.07(10) ?
C14 C11 C12 C13 . . . . -179.16(7) ?
C11 C12 C13 C8 . . . . -0.04(11) ?
C9 C8 C13 C12 . . . . 0.48(10) ?
S1 C8 C13 C12 . . . . -179.40(5) ?
C18 N3 C17 O4 . . . . -177.65(6) ?
C20 N3 C17 O4 . . . . -0.07(10) ?
C18 N3 C17 N2 . . . . 0.78(9) ?
C20 N3 C17 N2 . . . . 178.35(6) ?
C6 N2 C17 O4 . . . . 178.74(6) ?
C19 N2 C17 O4 . . . . 0.17(10) ?
C6 N2 C17 N3 . . . . 0.30(9) ?
C19 N2 C17 N3 . . . . -178.27(6) ?
C17 N3 C18 O5 . . . . 175.47(6) ?
C20 N3 C18 O5 . . . . -2.06(9) ?
C17 N3 C18 C7 . . . . -4.13(9) ?
C20 N3 C18 C7 . . . . 178.34(6) ?
C6 C7 C18 O5 . . . . -173.12(6) ?
C3 C7 C18 O5 . . . . 4.56(9) ?
C6 C7 C18 N3 . . . . 6.47(8) ?
C3 C7 C18 N3 . . . . -175.86(5) ?
N1 C4 C21 C22 . . . . -171.35(5) ?
C3 C4 C21 C22 . . . . 73.20(7) ?
