#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222975.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_2222975
loop_
_publ_author_name
'Chinnakali, K.'
'Sudha, D.'
'Jayagobi, M.'
'Raghunathan, R.'
'Fun, Hoong-Kun'
_publ_section_title
;1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]pyrano[6,5-b]quinoline-11(6H)-one
 monohydrate
;
_journal_coeditor_code           BQ2154
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2099
_journal_page_last               o2100
_journal_paper_doi               10.1107/S1600536809030761
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H30 N2 O4 S, H2 O'
_chemical_formula_moiety         'C26 H30 N2 O4 S, H2 O'
_chemical_formula_sum            'C26 H32 N2 O5 S'
_chemical_formula_weight         484.60
_chemical_name_systematic
;
1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1H-
pyrrolo[3,4-c]pyrano[6,5-b]quinoline-11(6H)-one
monohydrate
;
_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                92.1430(10)
_cell_angle_beta                 93.1420(10)
_cell_angle_gamma                115.7030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6964(2)
_cell_length_b                   10.2315(3)
_cell_length_c                   13.5500(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.214
_cell_measurement_theta_min      2.418
_cell_volume                     1206.65(5)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32886
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9074
_reflns_number_total             10512
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2154.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222975
_cod_database_fobs_code          2222975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 -0.10550(2) 0.20102(2) 0.101937(13) 0.01815(5) Uani d . 1 . .
O O1 -0.14482(8) 0.10439(8) 0.01424(5) 0.02588(13) Uani d . 1 . .
O O2 -0.21397(7) 0.24814(8) 0.13802(5) 0.02463(12) Uani d . 1 . .
O O3 0.36172(7) 0.10968(7) 0.36629(4) 0.02095(11) Uani d . 1 . .
O O4 0.05379(7) 0.31969(7) 0.50127(4) 0.02048(11) Uani d . 1 . .
N N1 -0.06215(7) 0.11918(7) 0.19027(5) 0.01627(11) Uani d . 1 . .
N N2 0.44953(7) 0.26770(7) 0.49833(5) 0.01623(11) Uani d . 1 . .
C C1 0.03179(9) 0.04091(8) 0.17054(6) 0.01816(12) Uani d . 1 . .
H H1A 0.0728 0.0600 0.1062 0.022 Uiso calc R 1 . .
H H1B -0.0267 -0.0631 0.1744 0.022 Uiso calc R 1 . .
C C2 0.15833(8) 0.10586(8) 0.25395(5) 0.01455(11) Uani d . 1 . .
H H2 0.2276 0.2040 0.2370 0.017 Uiso calc R 1 . .
C C3 0.07378(8) 0.12244(7) 0.34232(5) 0.01382(11) Uani d . 1 . .
H H3 0.0114 0.0254 0.3642 0.017 Uiso calc R 1 . .
C C4 -0.03588(8) 0.18134(8) 0.29580(5) 0.01449(11) Uani d . 1 . .
H H4 0.0166 0.2877 0.2976 0.017 Uiso calc R 1 . .
C C5 0.25658(8) 0.02781(8) 0.27888(5) 0.01649(12) Uani d . 1 . .
C C6 0.32986(8) 0.19511(8) 0.42907(5) 0.01509(11) Uani d . 1 . .
C C7 0.19301(8) 0.20919(8) 0.42556(5) 0.01399(11) Uani d . 1 . .
C C8 0.06168(9) 0.35827(9) 0.08100(5) 0.01895(13) Uani d . 1 . .
C C9 0.09398(10) 0.48997(9) 0.13299(6) 0.02292(14) Uani d . 1 . .
H H9 0.0276 0.4957 0.1781 0.027 Uiso calc R 1 . .
C C10 0.22655(11) 0.61223(10) 0.11634(7) 0.02546(16) Uani d . 1 . .
H H10 0.2482 0.7000 0.1509 0.031 Uiso calc R 1 . .
C C11 0.32828(10) 0.60689(10) 0.04910(6) 0.02372(15) Uani d . 1 . .
C C12 0.29358(11) 0.47384(11) -0.00188(6) 0.02569(16) Uani d . 1 . .
H H12 0.3601 0.4681 -0.0469 0.031 Uiso calc R 1 . .
C C13 0.16132(10) 0.34970(10) 0.01340(6) 0.02375(15) Uani d . 1 . .
H H13 0.1396 0.2618 -0.0211 0.028 Uiso calc R 1 . .
C C14 0.47103(12) 0.74153(12) 0.03266(8) 0.03231(19) Uani d . 1 . .
H H14A 0.4436 0.8179 0.0156 0.048 Uiso calc R 1 . .
H H14B 0.5221 0.7210 -0.0203 0.048 Uiso calc R 1 . .
H H14C 0.5385 0.7716 0.0922 0.048 Uiso calc R 1 . .
C C15 0.36409(9) 0.03800(9) 0.19901(6) 0.02084(14) Uani d . 1 . .
H H15A 0.4236 0.1382 0.1867 0.031 Uiso calc R 1 . .
H H15B 0.3051 -0.0143 0.1392 0.031 Uiso calc R 1 . .
H H15C 0.4315 -0.0034 0.2207 0.031 Uiso calc R 1 . .
C C16 0.16794(11) -0.12767(9) 0.30705(7) 0.02468(15) Uani d . 1 . .
H H16A 0.1110 -0.1286 0.3630 0.037 Uiso calc R 1 . .
H H16B 0.2385 -0.1678 0.3238 0.037 Uiso calc R 1 . .
H H16C 0.0984 -0.1849 0.2521 0.037 Uiso calc R 1 . .
C C17 0.43494(8) 0.35304(8) 0.57565(5) 0.01535(11) Uani d . 1 . .
C C18 0.55160(9) 0.41818(8) 0.65335(6) 0.01901(13) Uani d . 1 . .
H H18 0.6413 0.4062 0.6529 0.023 Uiso calc R 1 . .
C C19 0.53158(10) 0.49978(9) 0.73000(6) 0.02148(14) Uani d . 1 . .
H H19 0.6081 0.5415 0.7814 0.026 Uiso calc R 1 . .
C C20 0.39817(10) 0.52082(9) 0.73172(6) 0.02210(14) Uani d . 1 . .
H H20 0.3871 0.5777 0.7830 0.027 Uiso calc R 1 . .
C C21 0.28324(9) 0.45606(8) 0.65626(6) 0.01910(13) Uani d . 1 . .
H H21 0.1941 0.4690 0.6574 0.023 Uiso calc R 1 . .
C C22 0.29908(8) 0.37079(8) 0.57767(5) 0.01509(11) Uani d . 1 . .
C C23 0.17397(8) 0.30031(8) 0.50003(5) 0.01469(11) Uani d . 1 . .
C C24 -0.19016(9) 0.13330(9) 0.34164(6) 0.01990(13) Uani d . 1 . .
H H24A -0.1706 0.1584 0.4124 0.024 Uiso calc R 1 . .
H H24B -0.2427 0.1872 0.3142 0.024 Uiso calc R 1 . .
C C25 -0.29541(11) -0.02827(11) 0.32456(9) 0.0329(2) Uani d . 1 . .
H H25A -0.3893 -0.0501 0.3551 0.049 Uiso calc R 1 . .
H H25B -0.2457 -0.0828 0.3531 0.049 Uiso calc R 1 . .
H H25C -0.3177 -0.0540 0.2547 0.049 Uiso calc R 1 . .
C C26 0.59115(9) 0.24915(10) 0.49227(6) 0.02184(14) Uani d . 1 . .
H H26A 0.6064 0.2347 0.4241 0.033 Uiso calc R 1 . .
H H26B 0.5825 0.1661 0.5270 0.033 Uiso calc R 1 . .
H H26C 0.6769 0.3345 0.5218 0.033 Uiso calc R 1 . .
O O1W 0.07659(8) 0.54423(7) 0.37852(5) 0.02352(12) Uani d . 1 . .
H H1W1 0.039(2) 0.5967(19) 0.4179(14) 0.057(5) Uiso d . 1 . .
H H2W1 0.0587(19) 0.4646(19) 0.4169(13) 0.050(5) Uiso d . 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 . . 120.48(4) ?
O2 S1 N1 . . 106.96(4) ?
O1 S1 N1 . . 106.25(4) ?
O2 S1 C8 . . 107.39(4) ?
O1 S1 C8 . . 107.16(4) ?
N1 S1 C8 . . 108.10(4) ?
C6 O3 C5 . . 122.23(6) ?
C1 N1 C4 . . 112.20(5) ?
C1 N1 S1 . . 119.56(5) ?
C4 N1 S1 . . 120.20(5) ?
C6 N2 C17 . . 120.21(6) ?
C6 N2 C26 . . 118.97(6) ?
C17 N2 C26 . . 120.77(6) ?
N1 C1 C2 . . 101.53(5) ?
N1 C1 H1A . . 111.5 ?
C2 C1 H1A . . 111.5 ?
N1 C1 H1B . . 111.5 ?
C2 C1 H1B . . 111.5 ?
H1A C1 H1B . . 109.3 ?
C5 C2 C1 . . 118.88(6) ?
C5 C2 C3 . . 112.23(6) ?
C1 C2 C3 . . 103.40(6) ?
C5 C2 H2 . . 107.2 ?
C1 C2 H2 . . 107.2 ?
C3 C2 H2 . . 107.2 ?
C7 C3 C2 . . 107.88(5) ?
C7 C3 C4 . . 120.70(6) ?
C2 C3 C4 . . 102.90(5) ?
C7 C3 H3 . . 108.2 ?
C2 C3 H3 . . 108.2 ?
C4 C3 H3 . . 108.2 ?
N1 C4 C24 . . 109.79(6) ?
N1 C4 C3 . . 102.05(5) ?
C24 C4 C3 . . 115.58(6) ?
N1 C4 H4 . . 109.7 ?
C24 C4 H4 . . 109.7 ?
C3 C4 H4 . . 109.7 ?
O3 C5 C2 . . 106.88(6) ?
O3 C5 C15 . . 103.73(6) ?
C2 C5 C15 . . 112.07(6) ?
O3 C5 C16 . . 106.72(6) ?
C2 C5 C16 . . 114.79(6) ?
C15 C5 C16 . . 111.75(6) ?
O3 C6 N2 . . 111.07(6) ?
O3 C6 C7 . . 125.22(6) ?
N2 C6 C7 . . 123.71(6) ?
C6 C7 C23 . . 118.59(6) ?
C6 C7 C3 . . 116.49(6) ?
C23 C7 C3 . . 124.90(6) ?
C13 C8 C9 . . 120.45(8) ?
C13 C8 S1 . . 119.77(6) ?
C9 C8 S1 . . 119.77(6) ?
C10 C9 C8 . . 119.05(8) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
C9 C10 C11 . . 121.74(8) ?
C9 C10 H10 . . 119.1 ?
C11 C10 H10 . . 119.1 ?
C10 C11 C12 . . 118.13(8) ?
C10 C11 C14 . . 120.43(9) ?
C12 C11 C14 . . 121.44(8) ?
C13 C12 C11 . . 121.24(8) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C8 . . 119.38(8) ?
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 ?
N2 C17 C22 . . 119.09(6) ?
N2 C17 C18 . . 121.27(7) ?
C22 C17 C18 . . 119.61(7) ?
C19 C18 C17 . . 119.61(7) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 121.29(7) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
C21 C20 C19 . . 119.20(7) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C22 . . 120.98(7) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C17 C22 C21 . . 119.29(7) ?
C17 C22 C23 . . 120.83(6) ?
C21 C22 C23 . . 119.88(7) ?
O4 C23 C7 . . 122.29(7) ?
O4 C23 C22 . . 120.33(6) ?
C7 C23 C22 . . 117.37(6) ?
C25 C24 C4 . . 114.19(7) ?
C25 C24 H24A . . 108.7 ?
C4 C24 H24A . . 108.7 ?
C25 C24 H24B . . 108.7 ?
C4 C24 H24B . . 108.7 ?
H24A C24 H24B . . 107.6 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N2 C26 H26A . . 109.5 ?
N2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
H1W1 O1W H2W1 . . 100.8(14) ?
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 . 1.4341(6) ?
S1 O1 . 1.4389(6) ?
S1 N1 . 1.6234(6) ?
S1 C8 . 1.7661(8) ?
O3 C6 . 1.3381(9) ?
O3 C5 . 1.4821(9) ?
O4 C23 . 1.2648(9) ?
N1 C1 . 1.4784(9) ?
N1 C4 . 1.5052(9) ?
N2 C6 . 1.3637(9) ?
N2 C17 . 1.3911(9) ?
N2 C26 . 1.4716(10) ?
C1 C2 . 1.5196(10) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C2 C5 . 1.5179(10) ?
C2 C3 . 1.5321(10) ?
C2 H2 . 0.98 ?
C3 C7 . 1.5128(10) ?
C3 C4 . 1.5499(10) ?
C3 H3 . 0.98 ?
C4 C24 . 1.5337(10) ?
C4 H4 . 0.98 ?
C5 C15 . 1.5187(11) ?
C5 C16 . 1.5201(11) ?
C6 C7 . 1.3940(10) ?
C7 C23 . 1.4216(10) ?
C8 C13 . 1.3944(11) ?
C8 C9 . 1.3960(11) ?
C9 C10 . 1.3878(13) ?
C9 H9 . 0.93 ?
C10 C11 . 1.3956(13) ?
C10 H10 . 0.93 ?
C11 C12 . 1.3965(13) ?
C11 C14 . 1.5053(13) ?
C12 C13 . 1.3916(13) ?
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 ?
C17 C22 . 1.4071(10) ?
C17 C18 . 1.4126(10) ?
C18 C19 . 1.3825(11) ?
C18 H18 . 0.93 ?
C19 C20 . 1.4017(12) ?
C19 H19 . 0.93 ?
C20 C21 . 1.3822(11) ?
C20 H20 . 0.93 ?
C21 C22 . 1.4084(10) ?
C21 H21 . 0.93 ?
C22 C23 . 1.4640(10) ?
C24 C25 . 1.5198(13) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
O1W H1W1 . 0.933(18) ?
O1W H2W1 . 0.940(18) ?
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
O1W H1W1 O4 2_566 0.94(2) 1.86(2) 2.7880(10) 173(2)
O1W H2W1 O4 . 0.94(2) 1.89(2) 2.8247(9) 171(2)
C24 H24A O4 . 0.97 2.31 3.0213(11) 129
C24 H24B O2 . 0.97 2.49 3.0748(11) 119
C15 H15B O1 2_555 0.96 2.42 3.3641(11) 168
C26 H26C O1W 2_666 0.96 2.45 3.3333(12) 152
C19 H19 Cg1 2_666 0.93 2.84 3.6777(10) 151
C25 H25B Cg2 2_556 0.96 2.79 3.5358(12) 135
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 . . . . 171.79(6) ?
O1 S1 N1 C1 . . . . 41.91(7) ?
C8 S1 N1 C1 . . . . -72.84(6) ?
O2 S1 N1 C4 . . . . -41.83(7) ?
O1 S1 N1 C4 . . . . -171.71(6) ?
C8 S1 N1 C4 . . . . 73.54(6) ?
C4 N1 C1 C2 . . . . -20.95(8) ?
S1 N1 C1 C2 . . . . 127.93(6) ?
N1 C1 C2 C5 . . . . 163.47(6) ?
N1 C1 C2 C3 . . . . 38.34(7) ?
C5 C2 C3 C7 . . . . 59.85(7) ?
C1 C2 C3 C7 . . . . -170.83(6) ?
C5 C2 C3 C4 . . . . -171.52(6) ?
C1 C2 C3 C4 . . . . -42.20(7) ?
C1 N1 C4 C24 . . . . -127.76(7) ?
S1 N1 C4 C24 . . . . 83.59(7) ?
C1 N1 C4 C3 . . . . -4.66(8) ?
S1 N1 C4 C3 . . . . -153.32(5) ?
C7 C3 C4 N1 . . . . 148.43(6) ?
C2 C3 C4 N1 . . . . 28.27(7) ?
C7 C3 C4 C24 . . . . -92.49(8) ?
C2 C3 C4 C24 . . . . 147.35(6) ?
C6 O3 C5 C2 . . . . 23.11(9) ?
C6 O3 C5 C15 . . . . 141.69(7) ?
C6 O3 C5 C16 . . . . -100.17(8) ?
C1 C2 C5 O3 . . . . -176.29(6) ?
C3 C2 C5 O3 . . . . -55.54(8) ?
C1 C2 C5 C15 . . . . 70.71(9) ?
C3 C2 C5 C15 . . . . -168.54(6) ?
C1 C2 C5 C16 . . . . -58.17(9) ?
C3 C2 C5 C16 . . . . 62.58(8) ?
C5 O3 C6 N2 . . . . -174.90(6) ?
C5 O3 C6 C7 . . . . 5.28(11) ?
C17 N2 C6 O3 . . . . -174.60(6) ?
C26 N2 C6 O3 . . . . 2.79(10) ?
C17 N2 C6 C7 . . . . 5.22(11) ?
C26 N2 C6 C7 . . . . -177.39(7) ?
O3 C6 C7 C23 . . . . 177.57(7) ?
N2 C6 C7 C23 . . . . -2.22(11) ?
O3 C6 C7 C3 . . . . -1.33(11) ?
N2 C6 C7 C3 . . . . 178.88(6) ?
C2 C3 C7 C6 . . . . -30.00(8) ?
C4 C3 C7 C6 . . . . -147.68(7) ?
C2 C3 C7 C23 . . . . 151.18(7) ?
C4 C3 C7 C23 . . . . 33.50(10) ?
O2 S1 C8 C13 . . . . -155.91(7) ?
O1 S1 C8 C13 . . . . -25.14(8) ?
N1 S1 C8 C13 . . . . 89.01(7) ?
O2 S1 C8 C9 . . . . 24.75(8) ?
O1 S1 C8 C9 . . . . 155.53(7) ?
N1 S1 C8 C9 . . . . -90.33(7) ?
C13 C8 C9 C10 . . . . 0.08(12) ?
S1 C8 C9 C10 . . . . 179.42(7) ?
C8 C9 C10 C11 . . . . -0.04(13) ?
C9 C10 C11 C12 . . . . -0.07(13) ?
C9 C10 C11 C14 . . . . 179.94(8) ?
C10 C11 C12 C13 . . . . 0.14(13) ?
C14 C11 C12 C13 . . . . -179.87(8) ?
C11 C12 C13 C8 . . . . -0.10(13) ?
C9 C8 C13 C12 . . . . -0.02(13) ?
S1 C8 C13 C12 . . . . -179.35(7) ?
C6 N2 C17 C22 . . . . -4.08(10) ?
C26 N2 C17 C22 . . . . 178.58(7) ?
C6 N2 C17 C18 . . . . 173.96(7) ?
C26 N2 C17 C18 . . . . -3.38(11) ?
N2 C17 C18 C19 . . . . -178.65(7) ?
C22 C17 C18 C19 . . . . -0.62(11) ?
C17 C18 C19 C20 . . . . -0.76(12) ?
C18 C19 C20 C21 . . . . 1.36(12) ?
C19 C20 C21 C22 . . . . -0.58(12) ?
N2 C17 C22 C21 . . . . 179.45(7) ?
C18 C17 C22 C21 . . . . 1.38(10) ?
N2 C17 C22 C23 . . . . 0.26(10) ?
C18 C17 C22 C23 . . . . -177.81(7) ?
C20 C21 C22 C17 . . . . -0.78(11) ?
C20 C21 C22 C23 . . . . 178.41(7) ?
C6 C7 C23 O4 . . . . 179.29(7) ?
C3 C7 C23 O4 . . . . -1.91(11) ?
C6 C7 C23 C22 . . . . -1.63(10) ?
C3 C7 C23 C22 . . . . 177.18(6) ?
C17 C22 C23 O4 . . . . -178.34(7) ?
C21 C22 C23 O4 . . . . 2.47(11) ?
C17 C22 C23 C7 . . . . 2.55(10) ?
C21 C22 C23 C7 . . . . -176.63(7) ?
N1 C4 C24 C25 . . . . 47.81(9) ?
C3 C4 C24 C25 . . . . -66.92(9) ?
