#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:10:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180291 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150563.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_7150563
loop_
_publ_author_name
'Huang, Jianhui'
'Moore, Stephen P.'
'O'Brien, Peter'
'Whitwood, Adrian C.'
'Gilday, John'
_publ_section_title
;
 Lithiation-electrophilic trapping of N-sulfonyl-activated ethylene
 aziridines
;
_journal_issue                   2
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              335
_journal_page_last               345
_journal_paper_doi               10.1039/b815957b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C29 H40 N2 O6 S'
_chemical_formula_sum            'C29 H40 N2 O6 S'
_chemical_formula_weight         544.69
_chemical_name_systematic
;
?
;
_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                 95.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7183(5)
_cell_length_b                   19.6987(9)
_cell_length_c                   15.3953(7)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_cell_volume                     2932.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29913
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03;(Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.6791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5978
_reflns_number_total             7272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815957b.txt
_cod_data_source_block           pob0703m
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7150563
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_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
C1 C 0.55972(15) 0.26359(8) 0.89037(10) 0.0258(3) Uani 1 1 d . . .
H1A H 0.6388 0.2607 0.9350 0.039 Uiso 1 1 calc R . .
H1B H 0.5929 0.2713 0.8331 0.039 Uiso 1 1 calc R . .
H1C H 0.5073 0.2210 0.8892 0.039 Uiso 1 1 calc R . .
C2 C 0.46758(14) 0.32161(7) 0.91159(9) 0.0213(3) Uani 1 1 d . . .
H2 H 0.5063 0.3676 0.9010 0.026 Uiso 1 1 calc R . .
C3 C 0.31450(14) 0.31711(7) 0.89379(8) 0.0193(3) Uani 1 1 d . . .
H3 H 0.2770 0.2721 0.8727 0.023 Uiso 1 1 calc R . .
C4 C 0.22372(15) 0.37752(7) 0.87081(9) 0.0217(3) Uani 1 1 d . . .
H4 H 0.2679 0.4190 0.8988 0.026 Uiso 1 1 calc R . .
C5 C 0.07790(16) 0.37036(8) 0.89811(10) 0.0308(3) Uani 1 1 d . . .
H5 H 0.0866 0.3602 0.9621 0.037 Uiso 1 1 calc R . .
C6 C -0.00309(18) 0.31222(10) 0.85178(13) 0.0445(5) Uani 1 1 d . . .
H6A H -0.0152 0.3211 0.7889 0.067 Uiso 1 1 calc R . .
H6B H -0.0939 0.3085 0.8740 0.067 Uiso 1 1 calc R . .
H6C H 0.0479 0.2696 0.8628 0.067 Uiso 1 1 calc R . .
C7 C 0.0001(2) 0.43748(10) 0.88460(12) 0.0461(5) Uani 1 1 d . . .
H7A H 0.0517 0.4734 0.9177 0.069 Uiso 1 1 calc R . .
H7B H -0.0918 0.4330 0.9050 0.069 Uiso 1 1 calc R . .
H7C H -0.0094 0.4491 0.8224 0.069 Uiso 1 1 calc R . .
C8 C 0.22395(12) 0.27906(6) 1.10345(8) 0.0156(2) Uani 1 1 d . . .
C9 C 0.22759(13) 0.34606(6) 1.13667(8) 0.0160(2) Uani 1 1 d . . .
C10 C 0.10341(13) 0.37381(7) 1.15826(8) 0.0169(2) Uani 1 1 d . . .
H10 H 0.1034 0.4191 1.1795 0.020 Uiso 1 1 calc R . .
C11 C -0.02032(13) 0.33795(7) 1.14991(8) 0.0175(3) Uani 1 1 d . . .
C12 C -0.01586(14) 0.27000(7) 1.12647(9) 0.0208(3) Uani 1 1 d . . .
H12 H -0.0982 0.2439 1.1253 0.025 Uiso 1 1 calc R . .
C13 C 0.10453(14) 0.23843(6) 1.10454(9) 0.0184(3) Uani 1 1 d . . .
C14 C 0.35792(13) 0.38882(7) 1.15631(9) 0.0190(3) Uani 1 1 d . . .
H14 H 0.4368 0.3640 1.1337 0.023 Uiso 1 1 calc R . .
C15 C 0.38822(15) 0.39552(9) 1.25551(10) 0.0311(4) Uani 1 1 d . . .
H15A H 0.3104 0.4181 1.2794 0.047 Uiso 1 1 calc R . .
H15B H 0.4724 0.4225 1.2691 0.047 Uiso 1 1 calc R . .
H15C H 0.4013 0.3503 1.2815 0.047 Uiso 1 1 calc R . .
C16 C 0.34703(15) 0.45865(8) 1.11290(12) 0.0322(4) Uani 1 1 d . . .
H16A H 0.3213 0.4532 1.0501 0.048 Uiso 1 1 calc R . .
H16B H 0.4364 0.4819 1.1224 0.048 Uiso 1 1 calc R . .
H16C H 0.2764 0.4856 1.1384 0.048 Uiso 1 1 calc R . .
C17 C -0.15476(13) 0.37270(7) 1.16606(9) 0.0195(3) Uani 1 1 d . . .
H17 H -0.1317 0.4194 1.1884 0.023 Uiso 1 1 calc R . .
C18 C -0.24859(15) 0.37992(9) 1.08062(10) 0.0288(3) Uani 1 1 d . . .
H18A H -0.1980 0.4030 1.0372 0.043 Uiso 1 1 calc R . .
H18B H -0.3304 0.4066 1.0910 0.043 Uiso 1 1 calc R . .
H18C H -0.2774 0.3348 1.0590 0.043 Uiso 1 1 calc R . .
C19 C -0.23131(14) 0.33600(8) 1.23461(10) 0.0261(3) Uani 1 1 d . . .
H19A H -0.2530 0.2895 1.2150 0.039 Uiso 1 1 calc R . .
H19B H -0.3172 0.3602 1.2425 0.039 Uiso 1 1 calc R . .
H19C H -0.1727 0.3347 1.2902 0.039 Uiso 1 1 calc R . .
C20 C 0.09843(14) 0.16157(7) 1.09072(10) 0.0227(3) Uani 1 1 d . . .
H20 H 0.1932 0.1460 1.0799 0.027 Uiso 1 1 calc R . .
C21 C 0.00010(17) 0.14219(8) 1.01135(11) 0.0330(4) Uani 1 1 d . . .
H21A H -0.0923 0.1602 1.0180 0.049 Uiso 1 1 calc R . .
H21B H -0.0045 0.0926 1.0063 0.049 Uiso 1 1 calc R . .
H21C H 0.0338 0.1613 0.9586 0.049 Uiso 1 1 calc R . .
C22 C 0.06026(17) 0.12661(8) 1.17389(11) 0.0317(3) Uani 1 1 d . . .
H22A H 0.1301 0.1373 1.2224 0.048 Uiso 1 1 calc R . .
H22B H 0.0567 0.0774 1.1648 0.048 Uiso 1 1 calc R . .
H22C H -0.0304 0.1428 1.1878 0.048 Uiso 1 1 calc R . .
C23 C 0.26191(13) 0.44303(7) 0.74470(9) 0.0182(3) Uani 1 1 d . . .
C24 C 0.22377(13) 0.44922(6) 0.64877(8) 0.0167(2) Uani 1 1 d . . .
C25 C 0.14285(14) 0.40078(7) 0.60212(9) 0.0205(3) Uani 1 1 d . . .
H25 H 0.1131 0.3615 0.6309 0.025 Uiso 1 1 calc R . .
C26 C 0.10556(14) 0.40984(7) 0.51365(9) 0.0221(3) Uani 1 1 d . . .
H26 H 0.0493 0.3774 0.4811 0.026 Uiso 1 1 calc R . .
C27 C 0.15195(13) 0.46694(7) 0.47400(8) 0.0197(3) Uani 1 1 d . . .
C28 C 0.23203(15) 0.51595(7) 0.51866(9) 0.0247(3) Uani 1 1 d . . .
H28 H 0.2617 0.5550 0.4895 0.030 Uiso 1 1 calc R . .
C29 C 0.26798(15) 0.50674(7) 0.60692(9) 0.0237(3) Uani 1 1 d . . .
H29 H 0.3230 0.5397 0.6392 0.028 Uiso 1 1 calc R . .
N1 N 0.37831(11) 0.31916(5) 0.98508(7) 0.0170(2) Uani 1 1 d . . .
N2 N 0.11029(12) 0.47751(7) 0.38028(8) 0.0257(3) Uani 1 1 d . . .
O1 O 0.49257(10) 0.24842(5) 1.10553(6) 0.0218(2) Uani 1 1 d . . .
O2 O 0.33006(10) 0.19227(5) 0.99603(6) 0.0212(2) Uani 1 1 d . . .
O3 O 0.21254(10) 0.38550(5) 0.77630(6) 0.0221(2) Uani 1 1 d . . .
O4 O 0.32778(11) 0.48504(5) 0.78776(6) 0.0275(2) Uani 1 1 d . . .
O5 O 0.03077(12) 0.43651(7) 0.34266(7) 0.0382(3) Uani 1 1 d . . .
O6 O 0.15624(13) 0.52699(7) 0.34471(7) 0.0387(3) Uani 1 1 d . . .
S1 S 0.36693(3) 0.251470(15) 1.04811(2) 0.01572(8) 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 59.49(8) . . ?
C3 C2 C1 121.29(12) . . ?
N1 C2 C1 122.82(12) . . ?
C3 C2 H2 114.2 . . ?
N1 C2 H2 114.2 . . ?
C1 C2 H2 114.2 . . ?
N1 C3 C2 60.42(8) . . ?
N1 C3 C4 112.52(11) . . ?
C2 C3 C4 123.30(12) . . ?
N1 C3 H3 116.0 . . ?
C2 C3 H3 116.0 . . ?
C4 C3 H3 116.0 . . ?
O3 C4 C3 107.73(11) . . ?
O3 C4 C5 107.83(11) . . ?
C3 C4 C5 113.70(12) . . ?
O3 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C4 C5 C6 113.03(13) . . ?
C4 C5 C7 110.09(14) . . ?
C6 C5 C7 111.15(15) . . ?
C4 C5 H5 107.4 . . ?
C6 C5 H5 107.4 . . ?
C7 C5 H5 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.06(11) . . ?
C13 C8 S1 120.87(10) . . ?
C9 C8 S1 117.63(9) . . ?
C10 C9 C8 117.42(11) . . ?
C10 C9 C14 117.21(11) . . ?
C8 C9 C14 125.24(11) . . ?
C11 C10 C9 122.69(12) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 117.72(12) . . ?
C12 C11 C17 121.81(12) . . ?
C10 C11 C17 120.46(12) . . ?
C11 C12 C13 122.75(12) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C8 117.41(12) . . ?
C12 C13 C20 116.93(12) . . ?
C8 C13 C20 125.48(12) . . ?
C9 C14 C16 112.96(11) . . ?
C9 C14 C15 108.58(11) . . ?
C16 C14 C15 110.89(12) . . ?
C9 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C18 110.50(11) . . ?
C11 C17 C19 112.65(11) . . ?
C18 C17 C19 110.32(11) . . ?
C11 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C13 111.86(12) . . ?
C21 C20 C22 111.91(12) . . ?
C13 C20 C22 109.76(11) . . ?
C21 C20 H20 107.7 . . ?
C13 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O3 124.81(12) . . ?
O4 C23 C24 123.73(12) . . ?
O3 C23 C24 111.45(11) . . ?
C25 C24 C29 120.28(12) . . ?
C25 C24 C23 121.84(12) . . ?
C29 C24 C23 117.84(12) . . ?
C26 C25 C24 119.91(12) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 118.42(12) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 122.95(12) . . ?
C26 C27 N2 118.63(12) . . ?
C28 C27 N2 118.39(12) . . ?
C27 C28 C29 118.26(13) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C24 120.18(13) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C3 N1 C2 60.09(8) . . ?
C3 N1 S1 119.18(9) . . ?
C2 N1 S1 123.12(9) . . ?
O5 N2 O6 123.74(13) . . ?
O5 N2 C27 118.00(12) . . ?
O6 N2 C27 118.26(12) . . ?
C23 O3 C4 117.37(11) . . ?
O1 S1 O2 117.27(6) . . ?
O1 S1 N1 106.96(6) . . ?
O2 S1 N1 110.64(6) . . ?
O1 S1 C8 111.93(6) . . ?
O2 S1 C8 110.47(6) . . ?
N1 S1 C8 97.74(6) . . ?
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 C2 1.5075(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4883(19) . ?
C2 N1 1.4933(16) . ?
C2 H2 1.0000 . ?
C3 N1 1.4793(16) . ?
C3 C4 1.5026(18) . ?
C3 H3 1.0000 . ?
C4 O3 1.4568(16) . ?
C4 C5 1.524(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.526(3) . ?
C5 C7 1.527(2) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.4112(18) . ?
C8 C9 1.4147(18) . ?
C8 S1 1.7852(12) . ?
C9 C10 1.3947(17) . ?
C9 C14 1.5262(17) . ?
C10 C11 1.3894(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3882(19) . ?
C11 C17 1.5172(17) . ?
C12 C13 1.3957(18) . ?
C12 H12 0.9500 . ?
C13 C20 1.5292(18) . ?
C14 C16 1.528(2) . ?
C14 C15 1.532(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5310(19) . ?
C17 C19 1.5316(19) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(2) . ?
C20 C22 1.532(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O4 1.2041(16) . ?
C23 O3 1.3406(16) . ?
C23 C24 1.4915(18) . ?
C24 C25 1.3903(18) . ?
C24 C29 1.3923(19) . ?
C25 C26 1.3857(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3769(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3799(19) . ?
C27 N2 1.4740(17) . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N1 S1 1.6593(11) . ?
N2 O5 1.2231(17) . ?
N2 O6 1.2240(17) . ?
O1 S1 1.4358(10) . ?
O2 S1 1.4403(10) . ?
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
C1 C2 C3 N1 112.21(14) . . . . ?
N1 C2 C3 C4 98.86(14) . . . . ?
C1 C2 C3 C4 -148.92(13) . . . . ?
N1 C3 C4 O3 157.35(10) . . . . ?
C2 C3 C4 O3 88.87(15) . . . . ?
N1 C3 C4 C5 -83.22(15) . . . . ?
C2 C3 C4 C5 -151.69(13) . . . . ?
O3 C4 C5 C6 56.03(16) . . . . ?
C3 C4 C5 C6 -63.35(16) . . . . ?
O3 C4 C5 C7 -68.93(16) . . . . ?
C3 C4 C5 C7 171.69(13) . . . . ?
C13 C8 C9 C10 -9.35(19) . . . . ?
S1 C8 C9 C10 163.06(10) . . . . ?
C13 C8 C9 C14 166.49(12) . . . . ?
S1 C8 C9 C14 -21.09(17) . . . . ?
C8 C9 C10 C11 1.28(19) . . . . ?
C14 C9 C10 C11 -174.91(12) . . . . ?
C9 C10 C11 C12 5.8(2) . . . . ?
C9 C10 C11 C17 -174.13(12) . . . . ?
C10 C11 C12 C13 -5.2(2) . . . . ?
C17 C11 C12 C13 174.73(13) . . . . ?
C11 C12 C13 C8 -2.4(2) . . . . ?
C11 C12 C13 C20 172.90(13) . . . . ?
C9 C8 C13 C12 9.90(19) . . . . ?
S1 C8 C13 C12 -162.27(10) . . . . ?
C9 C8 C13 C20 -164.99(13) . . . . ?
S1 C8 C13 C20 22.84(19) . . . . ?
C10 C9 C14 C16 -56.60(16) . . . . ?
C8 C9 C14 C16 127.55(14) . . . . ?
C10 C9 C14 C15 66.83(15) . . . . ?
C8 C9 C14 C15 -109.02(14) . . . . ?
C12 C11 C17 C18 -68.86(17) . . . . ?
C10 C11 C17 C18 111.11(14) . . . . ?
C12 C11 C17 C19 55.04(17) . . . . ?
C10 C11 C17 C19 -124.98(14) . . . . ?
C12 C13 C20 C21 65.96(16) . . . . ?
C8 C13 C20 C21 -119.12(15) . . . . ?
C12 C13 C20 C22 -58.89(17) . . . . ?
C8 C13 C20 C22 116.03(15) . . . . ?
O4 C23 C24 C25 -177.39(13) . . . . ?
O3 C23 C24 C25 2.02(17) . . . . ?
O4 C23 C24 C29 0.5(2) . . . . ?
O3 C23 C24 C29 179.87(12) . . . . ?
C29 C24 C25 C26 -0.2(2) . . . . ?
C23 C24 C25 C26 177.58(12) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C25 C26 C27 N2 -178.79(12) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
N2 C27 C28 C29 178.39(12) . . . . ?
C27 C28 C29 C24 0.0(2) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C23 C24 C29 C28 -178.08(13) . . . . ?
C4 C3 N1 C2 -116.62(13) . . . . ?
C2 C3 N1 S1 -113.63(11) . . . . ?
C4 C3 N1 S1 129.75(10) . . . . ?
C1 C2 N1 C3 -109.71(15) . . . . ?
C3 C2 N1 S1 107.24(11) . . . . ?
C1 C2 N1 S1 -2.47(18) . . . . ?
C26 C27 N2 O5 3.35(19) . . . . ?
C28 C27 N2 O5 -174.54(13) . . . . ?
C26 C27 N2 O6 -177.22(13) . . . . ?
C28 C27 N2 O6 4.90(19) . . . . ?
O4 C23 O3 C4 8.46(19) . . . . ?
C24 C23 O3 C4 -170.94(10) . . . . ?
C3 C4 O3 C23 -117.61(12) . . . . ?
C5 C4 O3 C23 119.29(13) . . . . ?
C3 N1 S1 O1 145.98(9) . . . . ?
C2 N1 S1 O1 74.50(11) . . . . ?
C3 N1 S1 O2 17.17(11) . . . . ?
C2 N1 S1 O2 -54.31(11) . . . . ?
C3 N1 S1 C8 -98.20(10) . . . . ?
C2 N1 S1 C8 -169.68(10) . . . . ?
C13 C8 S1 O1 -122.47(11) . . . . ?
C9 C8 S1 O1 65.10(11) . . . . ?
C13 C8 S1 O2 10.19(13) . . . . ?
C9 C8 S1 O2 -162.24(10) . . . . ?
C13 C8 S1 N1 125.69(11) . . . . ?
C9 C8 S1 N1 -46.74(11) . . . . ?
