#------------------------------------------------------------------------------
#$Date: 2014-05-12 22:21:20 +0100 (Mon, 12 May 2014) $
#$Revision: 113520 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/78/1507860.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_1507860
loop_
_publ_author_name
'DeKorver, Kyle A.'
'Hsung, Richard P.'
'Song, Wang-Ze'
'Wang, Xiao-Na'
'Walton, Mary C.'
_publ_section_title
;
 An intramolecular [2 + 2] cycloaddition of ketenimines via
 palladium-catalyzed rearrangements of N-allyl-ynamides.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              3214
_journal_page_last               3217
_journal_paper_doi               10.1021/ol3013233
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H33 N O3 S'
_chemical_formula_sum            'C28 H33 N O3 S'
_chemical_formula_weight         463.61
_chemical_name_common            12086a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.233(2)
_cell_angle_beta                 70.521(2)
_cell_angle_gamma                66.598(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3191(19)
_cell_length_b                   10.877(2)
_cell_length_c                   13.873(3)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.50
_cell_volume                     1216.7(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14114
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008/1)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0475
_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/[\s^2^(Fo^2^)+(0.0448P)^2^+0.4121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                3966
_reflns_number_total             5499
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    ol3013233_si_005.cif
_[local]_cod_data_source_block   12086a
_[local]_cod_cif_authors_sg_H-M  'P-1   '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 1507858--1507860.cif.
;
_cod_database_code               1507860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.05917(6) 0.24860(5) 0.36493(4) 0.02785(13) Uani 1 1 d .
O1 O 0.30613(15) 0.58747(12) 0.26545(10) 0.0297(3) Uani 1 1 d .
O2 O -0.05808(16) 0.37902(14) 0.35418(12) 0.0400(4) Uani 1 1 d .
O3 O 0.05452(17) 0.19889(14) 0.46658(10) 0.0344(3) Uani 1 1 d .
N1 N 0.24870(18) 0.24089(15) 0.29916(12) 0.0262(4) Uani 1 1 d .
C1 C 0.2916(2) 0.32734(18) 0.32321(14) 0.0240(4) Uani 1 1 d .
C2 C 0.4533(2) 0.34584(18) 0.28528(14) 0.0230(4) Uani 1 1 d .
C3 C 0.4266(2) 0.46969(18) 0.21048(14) 0.0247(4) Uani 1 1 d .
H3B H 0.3840 0.4521 0.1586 0.030 Uiso 1 1 calc R
C4 C 0.1684(2) 0.56984(19) 0.34058(15) 0.0300(4) Uani 1 1 d .
H4A H 0.0901 0.5688 0.3071 0.036 Uiso 1 1 calc R
H4B H 0.1113 0.6457 0.3891 0.036 Uiso 1 1 calc R
C5 C 0.2235(2) 0.43784(18) 0.39903(14) 0.0264(4) Uani 1 1 d .
H5A H 0.1444 0.4282 0.4662 0.032 Uiso 1 1 calc R
C6 C 0.4034(2) 0.40255(19) 0.39661(14) 0.0257(4) Uani 1 1 d .
H6A H 0.4282 0.4844 0.3946 0.031 Uiso 1 1 calc R
C7 C 0.0452(2) 0.12993(19) 0.29771(14) 0.0270(4) Uani 1 1 d .
C8 C 0.0890(3) 0.1345(2) 0.19202(16) 0.0400(5) Uani 1 1 d .
H8A H 0.1249 0.2028 0.1553 0.048 Uiso 1 1 calc R
C9 C 0.0802(3) 0.0393(2) 0.14060(17) 0.0444(6) Uani 1 1 d .
H9A H 0.1106 0.0422 0.0681 0.053 Uiso 1 1 calc R
C10 C 0.0275(2) -0.0613(2) 0.19299(16) 0.0350(5) Uani 1 1 d .
C11 C -0.0209(2) -0.0609(2) 0.29849(16) 0.0321(5) Uani 1 1 d .
H11A H -0.0614 -0.1266 0.3355 0.039 Uiso 1 1 calc R
C12 C -0.0114(2) 0.03345(19) 0.35125(15) 0.0290(4) Uani 1 1 d .
H12A H -0.0436 0.0317 0.4238 0.035 Uiso 1 1 calc R
C13 C 0.0243(3) -0.1691(2) 0.13677(19) 0.0492(6) Uani 1 1 d .
H13A H -0.0768 -0.1858 0.1712 0.074 Uiso 1 1 calc R
H13B H 0.1197 -0.2517 0.1363 0.074 Uiso 1 1 calc R
H13C H 0.0278 -0.1400 0.0663 0.074 Uiso 1 1 calc R
C14 C 0.6087(2) 0.22308(19) 0.24421(15) 0.0281(4) Uani 1 1 d .
H14A H 0.7055 0.2455 0.2353 0.034 Uiso 1 1 calc R
H14B H 0.6107 0.1503 0.2956 0.034 Uiso 1 1 calc R
C15 C 0.6236(3) 0.1727(2) 0.14421(16) 0.0366(5) Uani 1 1 d .
H15A H 0.6501 0.2245 0.0851 0.044 Uiso 1 1 calc R
C16 C 0.6040(3) 0.0656(3) 0.13081(19) 0.0527(6) Uani 1 1 d .
H16A H 0.5774 0.0104 0.1876 0.063 Uiso 1 1 calc R
H16B H 0.6161 0.0422 0.0642 0.063 Uiso 1 1 calc R
C17 C 0.4625(2) 0.30241(19) 0.47432(14) 0.0263(4) Uani 1 1 d .
C18 C 0.5994(2) 0.29597(19) 0.49703(14) 0.0285(4) Uani 1 1 d .
H18A H 0.6542 0.3543 0.4628 0.034 Uiso 1 1 calc R
C19 C 0.6574(2) 0.2060(2) 0.56873(15) 0.0336(5) Uani 1 1 d .
H19A H 0.7506 0.2039 0.5838 0.040 Uiso 1 1 calc R
C20 C 0.5810(3) 0.1194(2) 0.61835(16) 0.0361(5) Uani 1 1 d .
H20A H 0.6213 0.0570 0.6671 0.043 Uiso 1 1 calc R
C21 C 0.4454(3) 0.1245(2) 0.59621(18) 0.0465(6) Uani 1 1 d .
H21A H 0.3920 0.0652 0.6301 0.056 Uiso 1 1 calc R
C22 C 0.3858(3) 0.2151(2) 0.52510(17) 0.0412(5) Uani 1 1 d .
H22A H 0.2917 0.2175 0.5109 0.049 Uiso 1 1 calc R
C23 C 0.5792(2) 0.50185(19) 0.15323(14) 0.0270(4) Uani 1 1 d .
H23A H 0.6616 0.4219 0.1108 0.032 Uiso 1 1 calc R
C24 C 0.5365(3) 0.6194(2) 0.07971(15) 0.0335(5) Uani 1 1 d .
H24A H 0.4848 0.5995 0.0351 0.040 Uiso 1 1 calc R
H24B H 0.4564 0.7010 0.1194 0.040 Uiso 1 1 calc R
C25 C 0.6901(3) 0.6448(2) 0.01376(16) 0.0406(5) Uani 1 1 d .
H25A H 0.7670 0.5657 -0.0297 0.049 Uiso 1 1 calc R
H25B H 0.6592 0.7227 -0.0316 0.049 Uiso 1 1 calc R
C26 C 0.7746(3) 0.6718(2) 0.08064(17) 0.0418(5) Uani 1 1 d .
H26A H 0.8774 0.6824 0.0368 0.050 Uiso 1 1 calc R
H26B H 0.7021 0.7566 0.1184 0.050 Uiso 1 1 calc R
C27 C 0.8146(3) 0.5585(2) 0.15645(17) 0.0388(5) Uani 1 1 d .
H27A H 0.8620 0.5822 0.2019 0.047 Uiso 1 1 calc R
H27B H 0.8979 0.4763 0.1188 0.047 Uiso 1 1 calc R
C28 C 0.6620(2) 0.5308(2) 0.22128(15) 0.0317(5) Uani 1 1 d .
H28A H 0.5834 0.6094 0.2649 0.038 Uiso 1 1 calc R
H28B H 0.6937 0.4529 0.2666 0.038 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0231(2) 0.0323(3) 0.0309(3) 0.0013(2) -0.00691(19) -0.0148(2)
O1 0.0262(7) 0.0233(7) 0.0348(8) 0.0035(6) -0.0058(6) -0.0087(6)
O2 0.0264(7) 0.0332(8) 0.0586(10) 0.0016(7) -0.0126(7) -0.0104(6)
O3 0.0351(8) 0.0479(9) 0.0268(7) 0.0004(6) -0.0063(6) -0.0251(7)
N1 0.0228(8) 0.0294(9) 0.0283(8) 0.0032(7) -0.0071(7) -0.0134(7)
C1 0.0240(9) 0.0259(10) 0.0239(9) 0.0077(8) -0.0110(8) -0.0107(8)
C2 0.0214(9) 0.0228(9) 0.0268(10) 0.0034(7) -0.0076(7) -0.0114(8)
C3 0.0250(9) 0.0250(10) 0.0266(10) 0.0019(8) -0.0097(8) -0.0110(8)
C4 0.0227(10) 0.0292(11) 0.0334(11) 0.0010(8) -0.0060(8) -0.0076(8)
C5 0.0240(9) 0.0293(10) 0.0256(10) 0.0009(8) -0.0055(8) -0.0117(8)
C6 0.0249(10) 0.0267(10) 0.0276(10) 0.0019(8) -0.0078(8) -0.0130(8)
C7 0.0233(9) 0.0343(11) 0.0279(10) 0.0038(8) -0.0103(8) -0.0146(8)
C8 0.0484(13) 0.0551(14) 0.0299(11) 0.0102(10) -0.0138(10) -0.0348(12)
C9 0.0512(14) 0.0663(16) 0.0268(11) 0.0031(11) -0.0113(10) -0.0349(13)
C10 0.0296(11) 0.0402(12) 0.0399(12) -0.0024(9) -0.0160(9) -0.0130(9)
C11 0.0331(11) 0.0311(11) 0.0379(12) 0.0077(9) -0.0165(9) -0.0157(9)
C12 0.0295(10) 0.0337(11) 0.0270(10) 0.0051(8) -0.0111(8) -0.0150(9)
C13 0.0538(15) 0.0508(15) 0.0521(15) -0.0099(12) -0.0229(12) -0.0204(12)
C14 0.0244(10) 0.0265(10) 0.0315(10) 0.0036(8) -0.0066(8) -0.0105(8)
C15 0.0373(12) 0.0277(11) 0.0375(12) -0.0006(9) -0.0072(9) -0.0083(9)
C16 0.0609(16) 0.0532(16) 0.0417(14) -0.0104(11) -0.0015(12) -0.0276(13)
C17 0.0248(10) 0.0300(10) 0.0238(10) 0.0000(8) -0.0065(8) -0.0108(8)
C18 0.0266(10) 0.0328(11) 0.0278(10) -0.0003(8) -0.0063(8) -0.0146(9)
C19 0.0270(10) 0.0418(12) 0.0350(11) 0.0003(9) -0.0137(9) -0.0128(9)
C20 0.0364(12) 0.0381(12) 0.0318(11) 0.0087(9) -0.0145(9) -0.0114(10)
C21 0.0517(14) 0.0528(15) 0.0500(14) 0.0259(11) -0.0262(12) -0.0344(12)
C22 0.0420(13) 0.0521(14) 0.0452(13) 0.0209(11) -0.0249(10) -0.0307(11)
C23 0.0274(10) 0.0281(10) 0.0277(10) 0.0038(8) -0.0074(8) -0.0148(8)
C24 0.0389(12) 0.0377(12) 0.0328(11) 0.0112(9) -0.0156(9) -0.0232(10)
C25 0.0493(13) 0.0495(14) 0.0351(12) 0.0152(10) -0.0149(10) -0.0340(12)
C26 0.0448(13) 0.0469(13) 0.0446(13) 0.0073(10) -0.0116(10) -0.0323(11)
C27 0.0381(12) 0.0496(14) 0.0388(12) 0.0044(10) -0.0132(10) -0.0270(11)
C28 0.0334(11) 0.0388(12) 0.0305(11) 0.0066(9) -0.0131(9) -0.0207(9)
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
O2 S1 O3 117.59(9)
O2 S1 N1 109.81(8)
O3 S1 N1 109.56(8)
O2 S1 C7 110.21(9)
O3 S1 C7 108.19(9)
N1 S1 C7 100.04(8)
C4 O1 C3 115.32(14)
C1 N1 S1 115.72(13)
N1 C1 C5 138.82(17)
N1 C1 C2 130.57(17)
C5 C1 C2 90.42(14)
C1 C2 C14 117.74(15)
C1 C2 C3 105.31(14)
C14 C2 C3 115.43(15)
C1 C2 C6 85.18(13)
C14 C2 C6 121.49(15)
C3 C2 C6 107.12(14)
O1 C3 C23 106.75(14)
O1 C3 C2 110.07(14)
C23 C3 C2 115.78(15)
O1 C3 H3B 108.0
C23 C3 H3B 108.0
C2 C3 H3B 108.0
O1 C4 C5 110.42(15)
O1 C4 H4A 109.6
C5 C4 H4A 109.6
O1 C4 H4B 109.6
C5 C4 H4B 109.6
H4A C4 H4B 108.1
C1 C5 C4 106.55(15)
C1 C5 C6 86.83(14)
C4 C5 C6 108.64(15)
C1 C5 H5A 116.9
C4 C5 H5A 116.9
C6 C5 H5A 116.9
C17 C6 C5 116.54(15)
C17 C6 C2 116.12(15)
C5 C6 C2 85.38(13)
C17 C6 H6A 112.1
C5 C6 H6A 112.1
C2 C6 H6A 112.1
C12 C7 C8 120.42(18)
C12 C7 S1 119.40(15)
C8 C7 S1 120.18(15)
C9 C8 C7 119.34(19)
C9 C8 H8A 120.3
C7 C8 H8A 120.3
C8 C9 C10 121.2(2)
C8 C9 H9A 119.4
C10 C9 H9A 119.4
C11 C10 C9 118.28(19)
C11 C10 C13 120.4(2)
C9 C10 C13 121.4(2)
C10 C11 C12 121.16(19)
C10 C11 H11A 119.4
C12 C11 H11A 119.4
C7 C12 C11 119.52(18)
C7 C12 H12A 120.2
C11 C12 H12A 120.2
C10 C13 H13A 109.5
C10 C13 H13B 109.5
H13A C13 H13B 109.5
C10 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C15 C14 C2 113.94(16)
C15 C14 H14A 108.8
C2 C14 H14A 108.8
C15 C14 H14B 108.8
C2 C14 H14B 108.8
H14A C14 H14B 107.7
C16 C15 C14 126.4(2)
C16 C15 H15A 116.8
C14 C15 H15A 116.8
C15 C16 H16A 120.0
C15 C16 H16B 120.0
H16A C16 H16B 120.0
C18 C17 C22 118.11(18)
C18 C17 C6 119.08(16)
C22 C17 C6 122.81(17)
C19 C18 C17 121.06(18)
C19 C18 H18A 119.5
C17 C18 H18A 119.5
C20 C19 C18 120.42(18)
C20 C19 H19A 119.8
C18 C19 H19A 119.8
C21 C20 C19 119.06(19)
C21 C20 H20A 120.5
C19 C20 H20A 120.5
C20 C21 C22 120.9(2)
C20 C21 H21A 119.6
C22 C21 H21A 119.6
C21 C22 C17 120.49(19)
C21 C22 H22A 119.8
C17 C22 H22A 119.8
C3 C23 C28 115.15(15)
C3 C23 C24 109.82(15)
C28 C23 C24 109.77(15)
C3 C23 H23A 107.2
C28 C23 H23A 107.2
C24 C23 H23A 107.2
C25 C24 C23 110.98(16)
C25 C24 H24A 109.4
C23 C24 H24A 109.4
C25 C24 H24B 109.4
C23 C24 H24B 109.4
H24A C24 H24B 108.0
C26 C25 C24 110.51(17)
C26 C25 H25A 109.5
C24 C25 H25A 109.5
C26 C25 H25B 109.5
C24 C25 H25B 109.5
H25A C25 H25B 108.1
C27 C26 C25 111.40(17)
C27 C26 H26A 109.3
C25 C26 H26A 109.3
C27 C26 H26B 109.3
C25 C26 H26B 109.3
H26A C26 H26B 108.0
C26 C27 C28 111.73(17)
C26 C27 H27A 109.3
C28 C27 H27A 109.3
C26 C27 H27B 109.3
C28 C27 H27B 109.3
H27A C27 H27B 107.9
C27 C28 C23 110.76(16)
C27 C28 H28A 109.5
C23 C28 H28A 109.5
C27 C28 H28B 109.5
C23 C28 H28B 109.5
H28A C28 H28B 108.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.4313(14)
S1 O3 1.4334(14)
S1 N1 1.6696(15)
S1 C7 1.758(2)
O1 C4 1.421(2)
O1 C3 1.426(2)
N1 C1 1.276(2)
C1 C5 1.498(3)
C1 C2 1.507(2)
C2 C14 1.525(3)
C2 C3 1.575(2)
C2 C6 1.591(3)
C3 C23 1.530(2)
C3 H3B 1.0000
C4 C5 1.536(3)
C4 H4A 0.9900
C4 H4B 0.9900
C5 C6 1.554(3)
C5 H5A 1.0000
C6 C17 1.502(3)
C6 H6A 1.0000
C7 C12 1.378(3)
C7 C8 1.384(3)
C8 C9 1.377(3)
C8 H8A 0.9500
C9 C10 1.392(3)
C9 H9A 0.9500
C10 C11 1.380(3)
C10 C13 1.509(3)
C11 C12 1.384(3)
C11 H11A 0.9500
C12 H12A 0.9500
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C14 C15 1.504(3)
C14 H14A 0.9900
C14 H14B 0.9900
C15 C16 1.295(3)
C15 H15A 0.9500
C16 H16A 0.9500
C16 H16B 0.9500
C17 C18 1.386(3)
C17 C22 1.391(3)
C18 C19 1.384(3)
C18 H18A 0.9500
C19 C20 1.378(3)
C19 H19A 0.9500
C20 C21 1.375(3)
C20 H20A 0.9500
C21 C22 1.386(3)
C21 H21A 0.9500
C22 H22A 0.9500
C23 C28 1.531(3)
C23 C24 1.532(3)
C23 H23A 1.0000
C24 C25 1.528(3)
C24 H24A 0.9900
C24 H24B 0.9900
C25 C26 1.520(3)
C25 H25A 0.9900
C25 H25B 0.9900
C26 C27 1.520(3)
C26 H26A 0.9900
C26 H26B 0.9900
C27 C28 1.529(3)
C27 H27A 0.9900
C27 H27B 0.9900
C28 H28A 0.9900
C28 H28B 0.9900
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
O2 S1 N1 C1 57.28(16)
O3 S1 N1 C1 -73.29(15)
C7 S1 N1 C1 173.17(14)
S1 N1 C1 C5 2.8(3)
S1 N1 C1 C2 176.22(15)
N1 C1 C2 C14 -26.2(3)
C5 C1 C2 C14 149.48(16)
N1 C1 C2 C3 104.2(2)
C5 C1 C2 C3 -80.20(15)
N1 C1 C2 C6 -149.4(2)
C5 C1 C2 C6 26.25(13)
C4 O1 C3 C23 -167.04(14)
C4 O1 C3 C2 -40.6(2)
C1 C2 C3 O1 64.33(17)
C14 C2 C3 O1 -164.02(15)
C6 C2 C3 O1 -25.28(18)
C1 C2 C3 C23 -174.52(15)
C14 C2 C3 C23 -42.9(2)
C6 C2 C3 C23 95.87(18)
C3 O1 C4 C5 40.9(2)
N1 C1 C5 C4 -103.4(3)
C2 C1 C5 C4 81.63(15)
N1 C1 C5 C6 148.1(2)
C2 C1 C5 C6 -26.88(13)
O1 C4 C5 C1 -65.31(19)
O1 C4 C5 C6 26.9(2)
C1 C5 C6 C17 -91.53(17)
C4 C5 C6 C17 162.07(16)
C1 C5 C6 C2 25.44(12)
C4 C5 C6 C2 -80.97(15)
C1 C2 C6 C17 92.04(16)
C14 C2 C6 C17 -27.7(2)
C3 C2 C6 C17 -163.41(15)
C1 C2 C6 C5 -25.33(12)
C14 C2 C6 C5 -145.08(16)
C3 C2 C6 C5 79.23(15)
O2 S1 C7 C12 -112.28(16)
O3 S1 C7 C12 17.55(18)
N1 S1 C7 C12 132.14(16)
O2 S1 C7 C8 67.01(19)
O3 S1 C7 C8 -163.17(16)
N1 S1 C7 C8 -48.58(18)
C12 C7 C8 C9 -1.9(3)
S1 C7 C8 C9 178.81(17)
C7 C8 C9 C10 0.2(3)
C8 C9 C10 C11 2.0(3)
C8 C9 C10 C13 -177.4(2)
C9 C10 C11 C12 -2.5(3)
C13 C10 C11 C12 176.89(19)
C8 C7 C12 C11 1.4(3)
S1 C7 C12 C11 -179.35(15)
C10 C11 C12 C7 0.9(3)
C1 C2 C14 C15 69.7(2)
C3 C2 C14 C15 -55.8(2)
C6 C2 C14 C15 171.86(16)
C2 C14 C15 C16 -106.6(3)
C5 C6 C17 C18 -160.92(17)
C2 C6 C17 C18 100.8(2)
C5 C6 C17 C22 19.0(3)
C2 C6 C17 C22 -79.3(2)
C22 C17 C18 C19 -0.5(3)
C6 C17 C18 C19 179.48(18)
C17 C18 C19 C20 0.8(3)
C18 C19 C20 C21 -0.6(3)
C19 C20 C21 C22 0.0(4)
C20 C21 C22 C17 0.3(4)
C18 C17 C22 C21 0.0(3)
C6 C17 C22 C21 180.0(2)
O1 C3 C23 C28 64.5(2)
C2 C3 C23 C28 -58.4(2)
O1 C3 C23 C24 -60.01(19)
C2 C3 C23 C24 177.07(16)
C3 C23 C24 C25 -174.32(16)
C28 C23 C24 C25 58.1(2)
C23 C24 C25 C26 -57.5(2)
C24 C25 C26 C27 55.5(3)
C25 C26 C27 C28 -55.0(3)
C26 C27 C28 C23 55.6(2)
C3 C23 C28 C27 178.77(16)
C24 C23 C28 C27 -56.7(2)