#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/25/2202503.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_2202503
loop_
_publ_author_name
'Sundari Bhaskaran'
'S. Selvanayagam'
'V. Rajakannan'
'D. Velmurugan'
'S. Narasingarao'
'M. Dhanasekaran'
'P. Rajakumar'
Moon-Jib-Kim
_publ_section_title
;6,22-Dioxaparazylenyl 2,10,18,26-tetrathia-33,35
 diazapentacyclo[27.3.1.1^4,8^.1^12,16^.1^20,24^]hexatriconta-4,6,8(36),12,14,16(35),20,22,24(34),28,30,32-dodecaene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1567
_journal_page_last               o1569
_journal_paper_doi               10.1107/S1600536803020014
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C38 H36 N2 O2 S4'
_chemical_formula_sum            'C38 H36 N2 O2 S4'
_chemical_formula_weight         680.93
_chemical_name_systematic
;
6,22-dioxaparazylenyl 2,10,18,26-tetrathia-33,35 diaza pentacyclo
(27.3.1.1^4,8^.1^12,16^.1^20,24^)hexatriconta-4,6,8(36),12,14,16(35),20,22,
24(34),28,30,32-dodecaene
;
_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                94.326(5)
_cell_angle_beta                 108.527(6)
_cell_angle_gamma                96.725(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2571(10)
_cell_length_b                   12.3622(7)
_cell_length_c                   14.2374(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      19.69
_cell_volume                     1687.8(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
'ORTEP3 (Farrugia, 1997) and PLATON (Spek, 2003)'
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'ω--2θ 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6283
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0440
_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)+(0.0668P)²+0.2974P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                3917
_reflns_number_total             5919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ci6271.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2202503
_cod_database_fobs_code          2202503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
S1 0.89295(8) 0.61289(6) 0.57529(6) 0.0524(2) Uani d . 1 . . S
S2 0.81574(9) 1.08627(7) 0.42413(7) 0.0716(3) Uani d . 1 . . S
S3 0.23490(10) 1.05935(7) 0.30174(6) 0.0633(3) Uani d . 1 . . S
S4 0.22972(8) 0.52566(6) 0.19901(6) 0.0494(2) Uani d . 1 . . S
N1 0.5429(2) 0.59062(17) 0.37910(16) 0.0401(5) Uani d . 1 . . N
C2 0.6105(3) 0.6070(2) 0.4770(2) 0.0426(7) Uani d . 1 . . C
C3 0.5839(3) 0.6858(3) 0.5396(2) 0.0556(8) Uani d . 1 . . C
H3 0.6309 0.6935 0.6080 0.067 Uiso calc R 1 . . H
C4 0.4878(3) 0.7523(3) 0.5002(3) 0.0612(9) Uani d . 1 . . C
H4 0.4677 0.8054 0.5413 0.073 Uiso calc R 1 . . H
C5 0.4212(3) 0.7392(2) 0.3983(2) 0.0523(8) Uani d . 1 . . C
H5 0.3581 0.7852 0.3694 0.063 Uiso calc R 1 . . H
C6 0.4495(3) 0.6572(2) 0.3400(2) 0.0396(6) Uani d . 1 . . C
C7 0.7200(3) 0.5366(2) 0.5175(2) 0.0545(8) Uani d . 1 . . C
H7A 0.7210 0.4843 0.4635 0.065 Uiso calc R 1 . . H
H7B 0.6954 0.4955 0.5663 0.065 Uiso calc R 1 . . H
C8 0.9420(3) 0.6409(3) 0.4681(2) 0.0551(8) Uani d . 1 . . C
H8A 1.0364 0.6796 0.4913 0.066 Uiso calc R 1 . . H
H8B 0.9424 0.5714 0.4317 0.066 Uiso calc R 1 . . H
C9 0.8510(3) 0.7074(2) 0.3962(2) 0.0441(7) Uani d . 1 . . C
C10 0.8155(3) 0.8039(2) 0.4303(2) 0.0430(7) Uani d . 1 . . C
H10 0.8494 0.8290 0.4981 0.052 Uiso calc R 1 . . H
C11 0.7304(3) 0.8633(2) 0.3649(2) 0.0445(7) Uani d . 1 . . C
C12 0.6828(3) 0.8269(3) 0.2628(2) 0.0496(7) Uani d . 1 . . C
H12 0.6253 0.8662 0.2181 0.060 Uiso calc R 1 . . H
C13 0.7213(3) 0.7329(3) 0.2287(2) 0.0521(8) Uani d . 1 . . C
C14 0.8023(3) 0.6718(3) 0.2954(2) 0.0510(7) Uani d . 1 . . C
H14 0.8241 0.6063 0.2720 0.061 Uiso calc R 1 . . H
C15 0.6889(3) 0.9648(2) 0.4051(2) 0.0541(8) Uani d . 1 . . C
H15A 0.6752 0.9529 0.4681 0.065 Uiso calc R 1 . . H
H15B 0.6008 0.9771 0.3590 0.065 Uiso calc R 1 . . H
C16 0.7757(3) 1.1239(3) 0.2991(3) 0.0587(9) Uani d . 1 . . C
H16A 0.8532 1.1745 0.2955 0.070 Uiso calc R 1 . . H
H16B 0.7643 1.0587 0.2531 0.070 Uiso calc R 1 . . H
C17 0.6468(3) 1.1760(2) 0.2673(2) 0.0424(7) Uani d . 1 . . C
C18 0.6523(3) 1.2880(2) 0.2726(2) 0.0517(8) Uani d . 1 . . C
H18 0.7375 1.3337 0.2943 0.062 Uiso calc R 1 . . H
C19 0.5303(4) 1.3315(2) 0.2453(2) 0.0574(8) Uani d . 1 . . C
H19 0.5314 1.4070 0.2473 0.069 Uiso calc R 1 . . H
C20 0.4071(3) 1.2615(2) 0.2150(2) 0.0524(8) Uani d . 1 . . C
H20 0.3231 1.2889 0.1960 0.063 Uiso calc R 1 . . H
C21 0.4084(3) 1.1498(2) 0.21287(19) 0.0417(7) Uani d . 1 . . C
N22 0.5267(2) 1.10677(18) 0.23692(17) 0.0435(6) Uani d . 1 . . N
C23 0.2768(3) 1.0703(3) 0.1888(2) 0.0505(7) Uani d . 1 . . C
H23A 0.2893 0.9991 0.1624 0.061 Uiso calc R 1 . . H
H23B 0.2018 1.0961 0.1390 0.061 Uiso calc R 1 . . H
C24 0.0554(3) 0.9941(3) 0.2527(3) 0.0598(9) Uani d . 1 . . C
H24A 0.0200 0.9845 0.3075 0.072 Uiso calc R 1 . . H
H24B 0.0004 1.0417 0.2103 0.072 Uiso calc R 1 . . H
C25 0.0390(3) 0.8849(2) 0.1937(2) 0.0462(7) Uani d . 1 . . C
C26 0.0019(3) 0.8773(2) 0.0914(2) 0.0502(8) Uani d . 1 . . C
H26 -0.0235 0.9380 0.0590 0.060 Uiso calc R 1 . . H
C27 0.0020(3) 0.7806(2) 0.0362(2) 0.0472(7) Uani d . 1 . . C
C28 0.0337(3) 0.6886(2) 0.0827(2) 0.0462(7) Uani d . 1 . . C
H28 0.0313 0.6229 0.0453 0.055 Uiso calc R 1 . . H
C29 0.0691(3) 0.6946(2) 0.1856(2) 0.0413(7) Uani d . 1 . . C
C30 0.0726(3) 0.7926(2) 0.2410(2) 0.0435(7) Uani d . 1 . . C
H30 0.0975 0.7967 0.3101 0.052 Uiso calc R 1 . . H
C31 0.1078(3) 0.5950(2) 0.2382(2) 0.0486(7) Uani d . 1 . . C
H31A 0.0238 0.5435 0.2267 0.058 Uiso calc R 1 . . H
H31B 0.1472 0.6179 0.3095 0.058 Uiso calc R 1 . . H
C32 0.3765(3) 0.6343(2) 0.2305(2) 0.0463(7) Uani d . 1 . . C
H32A 0.4415 0.6137 0.1980 0.056 Uiso calc R 1 . . H
H32B 0.3443 0.7006 0.2054 0.056 Uiso calc R 1 . . H
O33 0.6836(2) 0.6900(2) 0.13039(17) 0.0800(8) Uani d . 1 . . O
C34 0.6355(3) 0.7603(4) 0.0554(3) 0.0841(13) Uani d . 1 . . C
H34A 0.6703 0.7432 0.0010 0.101 Uiso calc R 1 . . H
H34B 0.6731 0.8358 0.0834 0.101 Uiso calc R 1 . . H
C35 0.4792(3) 0.7492(3) 0.0149(2) 0.0628(9) Uani d . 1 . . C
C36 0.4121(4) 0.8385(3) 0.0059(2) 0.0684(10) Uani d . 1 . . C
H36 0.4634 0.9081 0.0285 0.082 Uiso calc R 1 . . H
C37 0.2690(3) 0.8276(3) -0.0363(2) 0.0633(9) Uani d . 1 . . C
H37 0.2255 0.8899 -0.0426 0.076 Uiso calc R 1 . . H
C38 0.1899(3) 0.7251(3) -0.0691(2) 0.0518(8) Uani d . 1 . . C
C39 0.2581(4) 0.6353(3) -0.0584(2) 0.0630(9) Uani d . 1 . . C
H39 0.2072 0.5653 -0.0785 0.076 Uiso calc R 1 . . H
C40 0.4003(4) 0.6473(3) -0.0187(3) 0.0690(10) Uani d . 1 . . C
H40 0.4443 0.5853 -0.0142 0.083 Uiso calc R 1 . . H
C41 0.0344(3) 0.7126(3) -0.1143(2) 0.0610(9) Uani d . 1 . . C
H41A 0.0107 0.7260 -0.1836 0.073 Uiso calc R 1 . . H
H41B -0.0046 0.6376 -0.1130 0.073 Uiso calc R 1 . . H
O42 -0.0275(2) 0.78483(18) -0.06458(15) 0.0605(6) Uani d . 1 . . O
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_publ_flag
C8 S1 C7 101.54(15) ?
C16 S2 C15 101.39(15) ?
C23 S3 C24 101.37(15) ?
C31 S4 C32 100.82(14) ?
C2 N1 C6 118.2(2) ?
N1 C2 C3 122.5(3) ?
N1 C2 C7 117.1(3) ?
C3 C2 C7 120.4(3) ?
C4 C3 C2 119.3(3) ?
C4 C3 H3 120.3 ?
C2 C3 H3 120.3 ?
C3 C4 C5 118.7(3) ?
C3 C4 H4 120.6 ?
C5 C4 H4 120.6 ?
C6 C5 C4 119.2(3) ?
C6 C5 H5 120.4 ?
C4 C5 H5 120.4 ?
N1 C6 C5 122.0(3) ?
N1 C6 C32 115.7(2) ?
C5 C6 C32 122.3(3) ?
C2 C7 S1 113.89(19) ?
C2 C7 H7A 108.8 ?
S1 C7 H7A 108.8 ?
C2 C7 H7B 108.8 ?
S1 C7 H7B 108.8 ?
H7A C7 H7B 107.7 ?
C9 C8 S1 116.2(2) ?
C9 C8 H8A 108.2 ?
S1 C8 H8A 108.2 ?
C9 C8 H8B 108.2 ?
S1 C8 H8B 108.2 ?
H8A C8 H8B 107.4 ?
C14 C9 C10 119.3(3) ?
C14 C9 C8 119.9(3) ?
C10 C9 C8 120.9(3) ?
C11 C10 C9 120.7(3) ?
C11 C10 H10 119.6 ?
C9 C10 H10 119.6 ?
C10 C11 C12 119.4(3) ?
C10 C11 C15 119.3(3) ?
C12 C11 C15 121.3(2) ?
C13 C12 C11 119.8(3) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
O33 C13 C12 125.3(3) y
O33 C13 C14 114.5(3) y
C12 C13 C14 120.2(3) ?
C9 C14 C13 120.4(3) ?
C9 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C11 C15 S2 113.3(2) ?
C11 C15 H15A 108.9 ?
S2 C15 H15A 108.9 ?
C11 C15 H15B 108.9 ?
S2 C15 H15B 108.9 ?
H15A C15 H15B 107.7 ?
C17 C16 S2 112.8(2) ?
C17 C16 H16A 109.0 ?
S2 C16 H16A 109.0 ?
C17 C16 H16B 109.0 ?
S2 C16 H16B 109.0 ?
H16A C16 H16B 107.8 ?
N22 C17 C18 122.7(3) ?
N22 C17 C16 115.7(2) ?
C18 C17 C16 121.6(3) ?
C19 C18 C17 119.1(3) ?
C19 C18 H18 120.4 ?
C17 C18 H18 120.4 ?
C18 C19 C20 118.6(3) ?
C18 C19 H19 120.7 ?
C20 C19 H19 120.7 ?
C19 C20 C21 119.5(3) ?
C19 C20 H20 120.2 ?
C21 C20 H20 120.2 ?
N22 C21 C20 122.1(3) ?
N22 C21 C23 116.3(2) ?
C20 C21 C23 121.5(3) ?
C17 N22 C21 117.9(2) ?
C21 C23 S3 108.36(19) ?
C21 C23 H23A 110.0 ?
S3 C23 H23A 110.0 ?
C21 C23 H23B 110.0 ?
S3 C23 H23B 110.0 ?
H23A C23 H23B 108.4 ?
C25 C24 S3 112.2(2) ?
C25 C24 H24A 109.2 ?
S3 C24 H24A 109.2 ?
C25 C24 H24B 109.2 ?
S3 C24 H24B 109.2 ?
H24A C24 H24B 107.9 ?
C26 C25 C30 119.1(3) ?
C26 C25 C24 119.6(3) ?
C30 C25 C24 121.0(3) ?
C25 C26 C27 120.8(3) ?
C25 C26 H26 119.6 ?
C27 C26 H26 119.6 ?
O42 C27 C26 115.6(3) y
O42 C27 C28 124.1(3) y
C26 C27 C28 120.2(3) ?
C27 C28 C29 119.6(3) ?
C27 C28 H28 120.2 ?
C29 C28 H28 120.2 ?
C30 C29 C28 120.0(3) ?
C30 C29 C31 119.7(3) ?
C28 C29 C31 120.2(3) ?
C29 C30 C25 120.2(3) ?
C29 C30 H30 119.9 ?
C25 C30 H30 119.9 ?
C29 C31 S4 114.3(2) ?
C29 C31 H31A 108.7 ?
S4 C31 H31A 108.7 ?
C29 C31 H31B 108.7 ?
S4 C31 H31B 108.7 ?
H31A C31 H31B 107.6 ?
C6 C32 S4 112.19(19) ?
C6 C32 H32A 109.2 ?
S4 C32 H32A 109.2 ?
C6 C32 H32B 109.2 ?
S4 C32 H32B 109.2 ?
H32A C32 H32B 107.9 ?
C13 O33 C34 118.3(3) ?
O33 C34 C35 112.8(3) ?
O33 C34 H34A 109.0 ?
C35 C34 H34A 109.0 ?
O33 C34 H34B 109.0 ?
C35 C34 H34B 109.0 ?
H34A C34 H34B 107.8 ?
C36 C35 C40 118.0(3) ?
C36 C35 C34 121.6(4) ?
C40 C35 C34 120.3(4) ?
C35 C36 C37 121.1(3) ?
C35 C36 H36 119.4 ?
C37 C36 H36 119.4 ?
C38 C37 C36 120.7(3) ?
C38 C37 H37 119.6 ?
C36 C37 H37 119.6 ?
C39 C38 C37 117.8(3) ?
C39 C38 C41 121.2(3) ?
C37 C38 C41 121.0(3) ?
C40 C39 C38 121.0(3) ?
C40 C39 H39 119.5 ?
C38 C39 H39 119.5 ?
C39 C40 C35 121.4(4) ?
C39 C40 H40 119.3 ?
C35 C40 H40 119.3 ?
O42 C41 C38 113.6(2) ?
O42 C41 H41A 108.8 ?
C38 C41 H41A 108.8 ?
O42 C41 H41B 108.8 ?
C38 C41 H41B 108.8 ?
H41A C41 H41B 107.7 ?
C27 O42 C41 116.4(2) ?
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 C8 . 1.797(3) y
S1 C7 . 1.810(3) y
S2 C16 . 1.806(3) y
S2 C15 . 1.811(3) y
S3 C23 . 1.801(3) y
S3 C24 . 1.811(3) y
S4 C31 . 1.798(3) y
S4 C32 . 1.810(3) y
N1 C2 . 1.332(3) y
N1 C6 . 1.349(3) y
C2 C3 . 1.380(4) ?
C2 C7 . 1.497(4) ?
C3 C4 . 1.368(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.93 ?
C6 C32 . 1.489(4) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.515(4) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 C14 . 1.379(4) ?
C9 C10 . 1.385(4) ?
C10 C11 . 1.380(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.397(4) ?
C11 C15 . 1.502(4) ?
C12 C13 . 1.373(4) ?
C12 H12 . 0.93 ?
C13 O33 . 1.373(4) y
C13 C14 . 1.385(4) ?
C14 H14 . 0.93 ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.493(4) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 N22 . 1.340(3) y
C17 C18 . 1.374(4) ?
C18 C19 . 1.374(4) ?
C18 H18 . 0.93 ?
C19 C20 . 1.369(4) ?
C19 H19 . 0.93 ?
C20 C21 . 1.380(4) ?
C20 H20 . 0.93 ?
C21 N22 . 1.337(3) y
C21 C23 . 1.499(4) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.498(4) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.376(4) ?
C25 C30 . 1.392(4) ?
C26 C27 . 1.380(4) ?
C26 H26 . 0.93 ?
C27 O42 . 1.376(3) y
C27 C28 . 1.379(4) ?
C28 C29 . 1.387(4) ?
C28 H28 . 0.93 ?
C29 C30 . 1.385(4) ?
C29 C31 . 1.517(4) ?
C30 H30 . 0.93 ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
O33 C34 . 1.430(4) y
C34 C35 . 1.507(5) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 C36 . 1.361(5) ?
C35 C40 . 1.376(5) ?
C36 C37 . 1.384(5) ?
C36 H36 . 0.93 ?
C37 C38 . 1.382(4) ?
C37 H37 . 0.93 ?
C38 C39 . 1.373(5) ?
C38 C41 . 1.502(4) ?
C39 C40 . 1.372(5) ?
C39 H39 . 0.93 ?
C40 H40 . 0.93 ?
C41 O42 . 1.423(4) y
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
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
C15 H15B N22 . 0.97 2.46 3.220(4) 135
C23 H23B O42 2_575 0.97 2.48 3.399(3) 158
C41 H41B S4 2_565 0.97 2.77 3.604(3) 145
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
C6 N1 C2 C3 2.9(4)
C6 N1 C2 C7 -176.3(2)
N1 C2 C3 C4 -2.1(4)
C7 C2 C3 C4 177.1(3)
C2 C3 C4 C5 -0.7(5)
C3 C4 C5 C6 2.4(5)
C2 N1 C6 C5 -1.1(4)
C2 N1 C6 C32 -179.5(2)
C4 C5 C6 N1 -1.6(4)
C4 C5 C6 C32 176.8(3)
N1 C2 C7 S1 118.2(2)
C3 C2 C7 S1 -61.0(3)
C8 S1 C7 C2 -78.2(2)
C7 S1 C8 C9 60.4(3)
S1 C8 C9 C14 -130.9(3)
S1 C8 C9 C10 49.0(3)
C14 C9 C10 C11 1.2(4)
C8 C9 C10 C11 -178.7(3)
C9 C10 C11 C12 -1.8(4)
C9 C10 C11 C15 177.2(3)
C10 C11 C12 C13 -0.1(4)
C15 C11 C12 C13 -179.1(3)
C11 C12 C13 O33 -178.7(3)
C11 C12 C13 C14 2.6(4)
C10 C9 C14 C13 1.3(4)
C8 C9 C14 C13 -178.8(3)
O33 C13 C14 C9 177.9(3)
C12 C13 C14 C9 -3.2(4)
C10 C11 C15 S2 84.9(3)
C12 C11 C15 S2 -96.2(3)
C16 S2 C15 C11 80.4(2)
C15 S2 C16 C17 75.6(2)
S2 C16 C17 N22 -79.9(3)
S2 C16 C17 C18 98.0(3)
N22 C17 C18 C19 -0.3(5)
C16 C17 C18 C19 -178.0(3)
C17 C18 C19 C20 0.9(5)
C18 C19 C20 C21 0.2(4)
C19 C20 C21 N22 -1.9(4)
C19 C20 C21 C23 174.6(3)
C18 C17 N22 C21 -1.4(4)
C16 C17 N22 C21 176.5(2)
C20 C21 N22 C17 2.5(4)
C23 C21 N22 C17 -174.2(2)
N22 C21 C23 S3 92.1(3)
C20 C21 C23 S3 -84.6(3)
C24 S3 C23 C21 164.6(2)
C23 S3 C24 C25 59.5(3)
S3 C24 C25 C26 -96.9(3)
S3 C24 C25 C30 77.3(3)
C30 C25 C26 C27 -2.0(4)
C24 C25 C26 C27 172.3(3)
C25 C26 C27 O42 -175.7(2)
C25 C26 C27 C28 2.8(4)
O42 C27 C28 C29 176.6(2)
C26 C27 C28 C29 -1.7(4)
C27 C28 C29 C30 -0.1(4)
C27 C28 C29 C31 -178.4(3)
C28 C29 C30 C25 0.8(4)
C31 C29 C30 C25 179.2(2)
C26 C25 C30 C29 0.2(4)
C24 C25 C30 C29 -174.1(3)
C30 C29 C31 S4 -131.4(2)
C28 C29 C31 S4 47.0(3)
C32 S4 C31 C29 60.1(2)
N1 C6 C32 S4 83.0(3)
C5 C6 C32 S4 -95.5(3)
C31 S4 C32 C6 73.1(2)
C12 C13 O33 C34 18.8(4)
C14 C13 O33 C34 -162.4(3)
C13 O33 C34 C35 -96.5(4)
O33 C34 C35 C36 131.8(4)
O33 C34 C35 C40 -51.3(4)
C40 C35 C36 C37 -0.5(5)
C34 C35 C36 C37 176.5(3)
C35 C36 C37 C38 1.0(5)
C36 C37 C38 C39 0.0(5)
C36 C37 C38 C41 179.6(3)
C37 C38 C39 C40 -1.5(5)
C41 C38 C39 C40 178.9(3)
C38 C39 C40 C35 2.1(5)
C36 C35 C40 C39 -1.1(5)
C34 C35 C40 C39 -178.1(3)
C39 C38 C41 O42 139.0(3)
C37 C38 C41 O42 -40.6(4)
C26 C27 O42 C41 150.3(3)
C28 C27 O42 C41 -28.1(4)
C38 C41 O42 C27 -55.3(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21131456
