#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209617.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_2209617
loop_
_publ_author_name
'Çiğdem Yüksektepe'
'Nezihe Çalışkan'
'Ibrahim Yılmaz'
'Alaaddin Çukurovali'
_publ_section_title
;2-{[4-(3-Mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazono}-1,2-diphenylethanol
 ethanol solvate
;
_journal_coeditor_code           OB2026
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2762
_journal_page_last               o2764
_journal_paper_doi               10.1107/S1600536806021337
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C31 H33 N3 O S , C2 H6 O'
_chemical_formula_moiety         'C31 H33 N3 O S , C2 H6 O'
_chemical_formula_sum            'C33 H39 N3 O2 S'
_chemical_formula_weight         541.76
_chemical_melting_point          417
_chemical_name_systematic
;
2-{[4-(3-Methyl-3-mesitylcyclobutyl)thiazol]hydrazono}-1,2-diphenylethanol
ethanol solvate
;
_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           SHELXL97
_cell_angle_alpha                92.876(10)
_cell_angle_beta                 100.365(10)
_cell_angle_gamma                105.410(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0997(11)
_cell_length_b                   9.9104(14)
_cell_length_c                   17.540(2)
_cell_measurement_reflns_used    16690
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.14
_cell_volume                     1492.0(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2724
_reflns_number_total             5247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob2026.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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2209617
_cod_database_fobs_code          2209617
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
S S1 0.93534(9) 0.30435(9) 0.53052(4) 0.0544(2) Uani d . 1
O O1 0.5183(2) 0.5358(2) 0.61084(12) 0.0583(6) Uani d . 1
H H1 0.4350 0.5582 0.6019 0.088 Uiso d R 1
N N1 0.7413(2) 0.3847(2) 0.43005(13) 0.0468(6) Uani d . 1
N N2 0.6920(3) 0.3941(3) 0.55618(13) 0.0556(7) Uani d . 1
H H2 0.6078 0.4180 0.5418 0.067 Uiso calc R 1
N N3 0.7463(3) 0.3820(3) 0.63242(13) 0.0503(6) Uani d . 1
C C1 1.0356(4) 0.1768(4) 0.13054(19) 0.0717(10) Uani d . 1
H H1A 1.0324 0.2686 0.1167 0.108 Uiso calc R 1
H H1B 1.0953 0.1400 0.0993 0.108 Uiso calc R 1
H H1C 1.0831 0.1832 0.1846 0.108 Uiso calc R 1
C C2 0.8716(3) 0.0797(3) 0.11643(15) 0.0494(7) Uani d . 1
C C3 0.8459(4) -0.0510(4) 0.07691(16) 0.0597(9) Uani d . 1
H H3 0.9288 -0.0736 0.0604 0.072 Uiso calc R 1
C C4 0.7019(4) -0.1496(4) 0.06082(17) 0.0614(9) Uani d . 1
C C5 0.5809(4) -0.1084(4) 0.08087(17) 0.0641(9) Uani d . 1
H H5 0.4819 -0.1713 0.0685 0.077 Uiso calc R 1
C C6 0.6811(5) -0.2950(4) 0.0219(2) 0.0880(12) Uani d . 1
H H6A 0.7669 -0.3293 0.0441 0.132 Uiso calc R 1
H H6B 0.6775 -0.2905 -0.0329 0.132 Uiso calc R 1
H H6C 0.5857 -0.3574 0.0298 0.132 Uiso calc R 1
C C7 0.5989(3) 0.0228(4) 0.11887(16) 0.0556(8) Uani d . 1
C C8 0.7473(3) 0.1177(3) 0.14111(15) 0.0482(7) Uani d . 1
C C9 0.4513(4) 0.0550(4) 0.1324(2) 0.0804(11) Uani d . 1
H H9A 0.4624 0.1538 0.1305 0.121 Uiso calc R 1
H H9B 0.4329 0.0292 0.1826 0.121 Uiso calc R 1
H H9C 0.3651 0.0024 0.0928 0.121 Uiso calc R 1
C C10 0.7741(3) 0.2589(3) 0.18757(15) 0.0514(8) Uani d . 1
C C11 0.7637(4) 0.3735(4) 0.13277(19) 0.0759(10) Uani d . 1
H H11A 0.7801 0.4616 0.1630 0.114 Uiso calc R 1
H H11B 0.6627 0.3483 0.0993 0.114 Uiso calc R 1
H H11C 0.8419 0.3823 0.1017 0.114 Uiso calc R 1
C C12 0.9211(3) 0.3107(3) 0.25517(15) 0.0547(8) Uani d . 1
H H12A 0.9600 0.2352 0.2760 0.066 Uiso calc R 1
H H12B 1.0043 0.3843 0.2422 0.066 Uiso calc R 1
C C13 0.6784(3) 0.2659(3) 0.25218(16) 0.0575(8) Uani d . 1
H H13A 0.5947 0.3089 0.2375 0.069 Uiso calc R 1
H H13B 0.6408 0.1763 0.2721 0.069 Uiso calc R 1
C C14 0.8242(3) 0.3652(3) 0.30556(16) 0.0525(8) Uani d . 1
H H14 0.8290 0.4632 0.2972 0.063 Uiso calc R 1
C C15 0.8466(3) 0.3493(3) 0.39036(15) 0.0466(7) Uani d . 1
C C16 0.9572(3) 0.3031(3) 0.43456(16) 0.0522(8) Uani d . 1
H H16 1.0347 0.2745 0.4159 0.063 Uiso calc R 1
C C17 0.7769(3) 0.3669(3) 0.50366(16) 0.0467(7) Uani d . 1
C C18 0.6734(3) 0.4072(3) 0.68492(16) 0.0449(7) Uani d . 1
C C19 0.5217(3) 0.4494(3) 0.67214(16) 0.0487(7) Uani d . 1
H H19 0.5195 0.5043 0.7198 0.058 Uiso calc R 1
C C20 0.3861(3) 0.3170(3) 0.65922(16) 0.0476(7) Uani d . 1
C C21 0.3219(4) 0.2680(4) 0.7208(2) 0.0756(10) Uani d . 1
H H21 0.3593 0.3187 0.7697 0.091 Uiso calc R 1
C C22 0.2025(5) 0.1445(5) 0.7118(3) 0.0973(14) Uani d . 1
H H22 0.1603 0.1126 0.7543 0.117 Uiso calc R 1
C C23 0.1473(5) 0.0700(4) 0.6404(3) 0.0889(12) Uani d . 1
H H23 0.0681 -0.0138 0.6341 0.107 Uiso calc R 1
C C24 0.2083(4) 0.1183(4) 0.5778(3) 0.0860(12) Uani d . 1
H H24 0.1698 0.0678 0.5289 0.103 Uiso calc R 1
C C25 0.3269(4) 0.2417(4) 0.5872(2) 0.0708(10) Uani d . 1
H H25 0.3672 0.2744 0.5444 0.085 Uiso calc R 1
C C26 0.7409(3) 0.3817(3) 0.76445(15) 0.0466(7) Uani d . 1
C C27 0.7145(4) 0.4408(3) 0.83240(17) 0.0609(8) Uani d . 1
H H27 0.6501 0.5001 0.8290 0.073 Uiso calc R 1
C C28 0.7814(4) 0.4136(4) 0.90485(18) 0.0704(10) Uani d . 1
H H28 0.7608 0.4537 0.9494 0.084 Uiso calc R 1
C C29 0.8766(4) 0.3291(4) 0.9115(2) 0.0815(11) Uani d . 1
H H29 0.9221 0.3113 0.9604 0.098 Uiso calc R 1
C C30 0.9056(5) 0.2701(5) 0.8458(2) 0.0915(13) Uani d . 1
H H30 0.9708 0.2116 0.8502 0.110 Uiso calc R 1
C C31 0.8389(4) 0.2963(4) 0.77321(18) 0.0709(10) Uani d . 1
H H31 0.8605 0.2555 0.7291 0.085 Uiso calc R 1
O O2 0.2460(3) 0.1945(3) 0.3730(2) 0.1140(10) Uani d . 1
H H2A 0.3216 0.2641 0.3853 0.171 Uiso d R 1
C C32 0.2902(6) 0.0861(6) 0.3398(3) 0.1315(19) Uani d D 1
H H32A 0.3320 0.1172 0.2945 0.158 Uiso calc R 1
H H32B 0.1982 0.0075 0.3217 0.158 Uiso calc R 1
C C33 0.4063(6) 0.0365(6) 0.3917(3) 0.1415(19) Uani d D 1
H H33A 0.4996 0.1123 0.4082 0.212 Uiso calc R 1
H H33B 0.4292 -0.0393 0.3643 0.212 Uiso calc R 1
H H33C 0.3657 0.0039 0.4364 0.212 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
_geom_angle_publ_flag
C17 S1 C16 88.17(14) yes
C19 O1 H1 111.2 ?
C17 N1 C15 109.9(2) yes
N3 N2 C17 117.2(2) yes
N3 N2 H2 121.4 ?
C17 N2 H2 121.4 ?
C18 N3 N2 120.6(2) yes
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 C8 119.9(3) ?
C3 C2 C1 116.9(3) ?
C8 C2 C1 123.2(3) ?
C2 C3 C4 122.6(3) ?
C2 C3 H3 118.7 ?
C4 C3 H3 118.7 ?
C5 C4 C3 116.8(3) ?
C5 C4 C6 122.3(3) ?
C3 C4 C6 120.9(3) ?
C4 C5 C7 123.0(3) ?
C4 C5 H5 118.5 ?
C7 C5 H5 118.5 ?
C4 C6 H6A 109.5 ?
C4 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C4 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
C5 C7 C8 119.9(3) ?
C5 C7 C9 116.3(3) ?
C8 C7 C9 123.8(3) ?
C7 C8 C2 117.4(3) ?
C7 C8 C10 121.7(3) ?
C2 C8 C10 120.8(3) ?
C7 C9 H9A 109.5 ?
C7 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C7 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C8 C10 C11 110.6(2) ?
C8 C10 C13 118.3(2) ?
C11 C10 C13 111.0(3) ?
C8 C10 C12 118.2(2) ?
C11 C10 C12 111.0(3) ?
C13 C10 C12 85.60(19) no
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C14 C12 C10 89.9(2) no
C14 C12 H12A 113.7 ?
C10 C12 H12A 113.7 ?
C14 C12 H12B 113.7 ?
C10 C12 H12B 113.7 ?
H12A C12 H12B 110.9 ?
C14 C13 C10 89.9(2) no
C14 C13 H13A 113.7 ?
C10 C13 H13A 113.7 ?
C14 C13 H13B 113.7 ?
C10 C13 H13B 113.7 ?
H13A C13 H13B 110.9 ?
C15 C14 C12 120.5(2) ?
C15 C14 C13 117.4(2) ?
C12 C14 C13 87.6(2) no
C15 C14 H14 109.8 ?
C12 C14 H14 109.8 ?
C13 C14 H14 109.8 ?
C16 C15 N1 114.8(2) ?
C16 C15 C14 128.2(3) ?
N1 C15 C14 117.0(2) ?
C15 C16 S1 110.9(2) ?
C15 C16 H16 124.5 ?
S1 C16 H16 124.5 ?
N1 C17 N2 122.2(2) ?
N1 C17 S1 116.1(2) ?
N2 C17 S1 121.7(2) ?
N3 C18 C26 114.5(2) yes
N3 C18 C19 126.6(2) yes
C26 C18 C19 118.7(2) no
O1 C19 C20 114.1(2) ?
O1 C19 C18 109.6(2) ?
C20 C19 C18 108.7(2) no
O1 C19 H19 108.1 ?
C20 C19 H19 108.1 ?
C18 C19 H19 108.1 ?
C21 C20 C25 118.3(3) ?
C21 C20 C19 119.8(3) ?
C25 C20 C19 122.0(3) ?
C20 C21 C22 121.3(4) ?
C20 C21 H21 119.4 ?
C22 C21 H21 119.4 ?
C23 C22 C21 119.6(4) ?
C23 C22 H22 120.2 ?
C21 C22 H22 120.2 ?
C22 C23 C24 120.0(4) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C23 C24 C25 120.0(4) ?
C23 C24 H24 120.0 ?
C25 C24 H24 120.0 ?
C20 C25 C24 120.8(3) ?
C20 C25 H25 119.6 ?
C24 C25 H25 119.6 ?
C31 C26 C27 116.6(3) ?
C31 C26 C18 119.1(3) ?
C27 C26 C18 124.2(3) ?
C28 C27 C26 121.5(3) ?
C28 C27 H27 119.2 ?
C26 C27 H27 119.2 ?
C29 C28 C27 120.4(3) ?
C29 C28 H28 119.8 ?
C27 C28 H28 119.8 ?
C28 C29 C30 119.5(3) ?
C28 C29 H29 120.3 ?
C30 C29 H29 120.3 ?
C29 C30 C31 120.5(4) ?
C29 C30 H30 119.7 ?
C31 C30 H30 119.7 ?
C30 C31 C26 121.4(3) ?
C30 C31 H31 119.3 ?
C26 C31 H31 119.3 ?
C32 O2 H2A 109.5 ?
O2 C32 C33 114.9(5) ?
O2 C32 H32A 108.5 ?
C33 C32 H32A 108.5 ?
O2 C32 H32B 108.5 ?
C33 C32 H32B 108.5 ?
H32A C32 H32B 107.5 ?
C32 C33 H33A 109.5 ?
C32 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C32 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C17 1.716(3) yes
S1 C16 1.730(3) yes
O1 C19 1.409(3) ?
O1 H1 0.8352 ?
N1 C17 1.306(3) yes
N1 C15 1.385(3) yes
N2 N3 1.363(3) yes
N2 C17 1.364(3) yes
N2 H2 0.8600 ?
N3 C18 1.279(3) yes
C1 C2 1.515(4) ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 C3 1.380(4) ?
C2 C8 1.413(4) ?
C3 C4 1.382(4) ?
C3 H3 0.9300 ?
C4 C5 1.366(4) ?
C4 C6 1.513(5) ?
C5 C7 1.387(4) ?
C5 H5 0.9300 ?
C6 H6A 0.9600 ?
C6 H6B 0.9600 ?
C6 H6C 0.9600 ?
C7 C8 1.400(4) ?
C7 C9 1.516(4) ?
C8 C10 1.521(4) ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 C11 1.535(4) ?
C10 C13 1.558(4) no
C10 C12 1.569(4) no
C11 H11A 0.9600 ?
C11 H11B 0.9600 ?
C11 H11C 0.9600 ?
C12 C14 1.529(4) no
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C14 1.540(4) no
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 C15 1.487(4) no
C14 H14 0.9800 ?
C15 C16 1.350(4) ?
C16 H16 0.9300 ?
C18 C26 1.482(4) no
C18 C19 1.528(4) no
C19 C20 1.518(4) ?
C19 H19 0.9800 ?
C20 C21 1.369(4) ?
C20 C25 1.374(4) ?
C21 C22 1.384(5) ?
C21 H21 0.9300 ?
C22 C23 1.360(5) ?
C22 H22 0.9300 ?
C23 C24 1.369(5) ?
C23 H23 0.9300 ?
C24 C25 1.379(5) ?
C24 H24 0.9300 ?
C25 H25 0.9300 ?
C26 C31 1.379(4) ?
C26 C27 1.389(4) ?
C27 C28 1.379(4) ?
C27 H27 0.9300 ?
C28 C29 1.351(5) ?
C28 H28 0.9300 ?
C29 C30 1.364(5) ?
C29 H29 0.9300 ?
C30 C31 1.377(4) ?
C30 H30 0.9300 ?
C31 H31 0.9300 ?
O2 C32 1.381(5) ?
O2 H2A 0.8214 ?
C32 C33 1.471(6) ?
C32 H32A 0.9700 ?
C32 H32B 0.9700 ?
C33 H33A 0.9600 ?
C33 H33B 0.9600 ?
C33 H33C 0.9600 ?
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
O1 H1 N1 2_666 0.84 1.84 2.674(3) 172
O2 H2A O1 2_666 0.82 2.12 2.913(4) 163
N2 H2 O1 . 0.86 2.06 2.642(3) 126
C16 H16 O2 1_655 0.93 2.49 3.412(4) 177
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_publ_flag
C17 N2 N3 C18 179.4(3) yes
C8 C2 C3 C4 -0.9(4) ?
C1 C2 C3 C4 179.5(3) ?
C2 C3 C4 C5 4.7(4) ?
C2 C3 C4 C6 -176.0(3) ?
C3 C4 C5 C7 -2.9(4) ?
C6 C4 C5 C7 177.8(3) ?
C4 C5 C7 C8 -2.6(4) ?
C4 C5 C7 C9 176.4(3) ?
C5 C7 C8 C2 6.2(4) ?
C9 C7 C8 C2 -172.6(3) ?
C5 C7 C8 C10 -175.9(2) ?
C9 C7 C8 C10 5.3(4) ?
C3 C2 C8 C7 -4.6(4) ?
C1 C2 C8 C7 174.9(3) ?
C3 C2 C8 C10 177.5(2) ?
C1 C2 C8 C10 -3.0(4) ?
C7 C8 C10 C11 -91.6(3) ?
C2 C8 C10 C11 86.2(3) ?
C7 C8 C10 C13 37.9(4) ?
C2 C8 C10 C13 -144.3(2) ?
C7 C8 C10 C12 138.8(3) ?
C2 C8 C10 C12 -43.4(3) ?
C8 C10 C12 C14 -139.7(3) ?
C11 C10 C12 C14 91.0(3) ?
C13 C10 C12 C14 -19.8(2) ?
C8 C10 C13 C14 139.5(2) ?
C11 C10 C13 C14 -91.2(3) ?
C12 C10 C13 C14 19.7(2) ?
C10 C12 C14 C15 140.7(3) ?
C10 C12 C14 C13 20.0(2) ?
C10 C13 C14 C15 -143.6(3) ?
C10 C13 C14 C12 -20.2(2) ?
C17 N1 C15 C16 1.2(4) ?
C17 N1 C15 C14 -179.3(2) ?
C12 C14 C15 C16 7.5(5) ?
C13 C14 C15 C16 112.1(3) ?
C12 C14 C15 N1 -171.9(3) ?
C13 C14 C15 N1 -67.4(3) ?
N1 C15 C16 S1 -0.9(3) ?
C14 C15 C16 S1 179.7(2) ?
C17 S1 C16 C15 0.2(2) ?
C15 N1 C17 N2 179.9(3) ?
C15 N1 C17 S1 -1.0(3) ?
N3 N2 C17 N1 -175.2(3) ?
N3 N2 C17 S1 5.8(4) yes
C16 S1 C17 N1 0.5(2) ?
C16 S1 C17 N2 179.5(3) ?
N2 N3 C18 C26 176.6(2) yes
N2 N3 C18 C19 1.3(5) yes
N3 C18 C19 O1 -35.3(4) yes
C26 C18 C19 O1 149.6(2) ?
N3 C18 C19 C20 90.1(3) ?
C26 C18 C19 C20 -85.1(3) ?
O1 C19 C20 C21 -142.9(3) ?
C18 C19 C20 C21 94.4(3) ?
O1 C19 C20 C25 38.6(4) ?
C18 C19 C20 C25 -84.1(3) ?
C25 C20 C21 C22 1.3(5) ?
C19 C20 C21 C22 -177.3(3) ?
C20 C21 C22 C23 -0.1(6) ?
C21 C22 C23 C24 -0.9(6) ?
C22 C23 C24 C25 0.7(6) ?
C21 C20 C25 C24 -1.5(5) ?
C19 C20 C25 C24 177.0(3) ?
C23 C24 C25 C20 0.6(5) ?
N3 C18 C26 C31 -19.7(4) ?
C19 C18 C26 C31 156.0(3) ?
N3 C18 C26 C27 159.1(3) ?
C19 C18 C26 C27 -25.2(4) ?
C31 C26 C27 C28 -0.9(5) ?
C18 C26 C27 C28 -179.7(3) ?
C26 C27 C28 C29 0.7(5) ?
C27 C28 C29 C30 -0.4(6) ?
C28 C29 C30 C31 0.2(6) ?
C29 C30 C31 C26 -0.3(6) ?
C27 C26 C31 C30 0.7(5) ?
C18 C26 C31 C30 179.5(3) ?
