#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025169.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_4025169
loop_
_publ_author_name
'Ondrej Kundrat'
'Hana Dvorakova'
'Vaclav Eigner'
'Pavel Lhotak'
_publ_contact_author_address
; 
 Department of Organic Chemistry, 
 Institute of Chemical Technology, Prague,
 Technická 5, 16628 
 Prague 6,
 Czech Republic 
;
_publ_contact_author_email       lhotakp@vscht.cz
_publ_contact_author_name        'Lhoták, Pavel '
_publ_contact_author_phone       '+420 220445055'
_publ_section_title
;
 Uncommon Regioselectivity in the Thiacalix[4]arene Series: Gross
 Formylation of theConeConformer
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              407
_journal_page_last               411
_journal_paper_doi               10.1021/jo902240h
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C43 H44 N4 O8 S4'
_chemical_formula_sum            'C43 H44 N4 O8 S4'
_chemical_formula_weight         873.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09-10-06
_audit_creation_method           CRYSTALS_ver_12.86
_audit_update_record
;
2009-11-13 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 102.535(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.859(3)
_cell_length_b                   16.8393(18)
_cell_length_c                   15.9699(17)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    150
_cell_measurement_theta_max      78
_cell_measurement_theta_min      4
_cell_volume                     8625.9(16)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23226
_diffrn_reflns_theta_full        73.423
_diffrn_reflns_theta_max         80.684
_diffrn_reflns_theta_min         4.305
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.031932
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2248
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2103
_reflns_limit_h_max              40
_reflns_limit_h_min              -41
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4157
_reflns_number_total             9031
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   5.52
_oxford_diffrn_Wilson_scale      0.66
_oxford_refine_ls_r_factor_ref   0.1116
_oxford_refine_ls_scale          1.273(9)
_oxford_reflns_number_all        8996
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'JK_605 in C2/c'
_cod_data_source_file            jo902240h_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8625.7(15)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4025169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
S1 S 0.64179(4) 0.65396(8) 0.32855(8) 0.0705 1.0000 Uani . . . . . . .
C2 C 0.66499(13) 0.6837(3) 0.4349(3) 0.0574 1.0000 Uani . . . . . . .
C3 C 0.68880(12) 0.7535(2) 0.4524(3) 0.0552 1.0000 Uani . . . . . . .
C4 C 0.69869(13) 0.7999(3) 0.3819(3) 0.0577 1.0000 Uani . . . . . . .
N5 N 0.70854(12) 0.8732(2) 0.3927(2) 0.0599 1.0000 Uani . . . . . . .
N6 N 0.71926(12) 0.9097(2) 0.3225(2) 0.0588 1.0000 Uani . . . . . . .
C7 C 0.73173(13) 0.9852(3) 0.3297(3) 0.0562 1.0000 Uani . U . . . . .
C8 C 0.73406(14) 1.0272(3) 0.4075(3) 0.0611 1.0000 Uani . U . . . . .
C9 C 0.74685(15) 1.1039(3) 0.4169(3) 0.0625 1.0000 Uani . U . . . . .
C10 C 0.75872(14) 1.1434(3) 0.3495(3) 0.0592 1.0000 Uani . . . . . . .
N11 N 0.77203(14) 1.2241(2) 0.3588(2) 0.0679 1.0000 Uani . . . . . . .
O12 O 0.77772(14) 1.2602(2) 0.2949(2) 0.0870 1.0000 Uani . . . . . . .
O13 O 0.77614(14) 1.2559(2) 0.4296(2) 0.0875 1.0000 Uani . . . . . . .
C14 C 0.75738(14) 1.1057(3) 0.2725(3) 0.0590 1.0000 Uani . U . . . . .
C15 C 0.74456(13) 1.0291(3) 0.2623(2) 0.0533 1.0000 Uani . . . . . . .
N16 N 0.74379(13) 0.9934(2) 0.1791(2) 0.0621 1.0000 Uani . . . . . . .
O17 O 0.72914(13) 0.9269(2) 0.1640(2) 0.0768 1.0000 Uani . . . . . . .
O18 O 0.75750(12) 1.0319(2) 0.1258(2) 0.0784 1.0000 Uani . . . . . . .
C19 C 0.70370(14) 0.7780(3) 0.5371(3) 0.0597 1.0000 Uani . . . . . . .
C20 C 0.69638(14) 0.7323(3) 0.6045(3) 0.0638 1.0000 Uani . . . . . . .
C21 C 0.67351(14) 0.6619(3) 0.5888(3) 0.0618 1.0000 Uani . . . . . . .
C22 C 0.65812(13) 0.6369(2) 0.5040(3) 0.0589 1.0000 Uani . . . . . . .
O23 O 0.63361(9) 0.57062(18) 0.4897(2) 0.0654 1.0000 Uani . . . . . . .
C24 C 0.6553(2) 0.4991(3) 0.4789(6) 0.1102 1.0000 Uani . . . . . . .
C25 C 0.6237(2) 0.4317(4) 0.4668(6) 0.1105 1.0000 Uani D U . . . . .
C26 C 0.6166(4) 0.4122(6) 0.5466(7) 0.1491 1.0000 Uani D U . . . . .
S27 S 0.66319(4) 0.60514(8) 0.67522(9) 0.0779 1.0000 Uani . . . . . . .
C28 C 0.65371(16) 0.6829(3) 0.7423(3) 0.0737 1.0000 Uani . . . . . . .
C29 C 0.62143(16) 0.7379(4) 0.7112(3) 0.0763 1.0000 Uani . . . . . . .
C34 C 0.61698(18) 0.8052(4) 0.7619(4) 0.0858 1.0000 Uani . . . . . . .
S35 S 0.57951(6) 0.87909(11) 0.72479(13) 0.1058 1.0000 Uani . . . . . . .
C36 C 0.59144(19) 0.9053(3) 0.6238(5) 0.0878 1.0000 Uani . . . . . . .
C37 C 0.56295(16) 0.8929(3) 0.5477(4) 0.0815 1.0000 Uani . . . . . . .
O38 O 0.52539(11) 0.8582(2) 0.5465(3) 0.0904 1.0000 Uani . U . . . . .
C39 C 0.4939(2) 0.9059(5) 0.5688(7) 0.1322 1.0000 Uani . U . . . . .
C40 C 0.4559(2) 0.8725(6) 0.5624(8) 0.1535 1.0000 Uani . . . . . . .
C41 C 0.4428(3) 0.7956(6) 0.5466(8) 0.1509 1.0000 Uani . . . . . . .
C42 C 0.57355(17) 0.9113(3) 0.4700(4) 0.0827 1.0000 Uani . . . . . . .
S43 S 0.53710(5) 0.89779(11) 0.37221(14) 0.1022 1.0000 Uani . . . . . . .
C44 C 0.56895(16) 0.8508(4) 0.3112(4) 0.0846 1.0000 Uani . . . . . . .
C45 C 0.58600(16) 0.7755(3) 0.3361(3) 0.0722 1.0000 Uani . . . . . . .
C46 C 0.61381(16) 0.7411(3) 0.2912(3) 0.0707 1.0000 Uani . . . . . . .
C47 C 0.62035(18) 0.7789(4) 0.2166(4) 0.0837 1.0000 Uani . U . . . . .
C48 C 0.6017(2) 0.8501(5) 0.1914(5) 0.1026 1.0000 Uani . U . . . . .
C49 C 0.5774(2) 0.8863(4) 0.2373(5) 0.1000 1.0000 Uani . . . . . . .
O50 O 0.57803(11) 0.7391(2) 0.4070(2) 0.0779 1.0000 Uani . . . . . . .
C51 C 0.5499(2) 0.6724(4) 0.3908(5) 0.1012 1.0000 Uani . . . . . . .
C52 C 0.5051(2) 0.6955(5) 0.3738(6) 0.1182 1.0000 Uani . . . . . . .
C53 C 0.4772(3) 0.6217(6) 0.3637(9) 0.1696 1.0000 Uani . . . . . . .
C54 C 0.61330(19) 0.9428(4) 0.4722(5) 0.0887 1.0000 Uani . . . . . . .
C55 C 0.6409(2) 0.9559(4) 0.5467(5) 0.0966 1.0000 Uani . . . . . . .
C56 C 0.63026(18) 0.9380(4) 0.6241(4) 0.0948 1.0000 Uani . . . . . . .
C57 C 0.6425(2) 0.8113(5) 0.8449(4) 0.0961 1.0000 Uani . . . . . . .
C58 C 0.6714(2) 0.7541(5) 0.8761(4) 0.0989 1.0000 Uani . . . . . . .
C59 C 0.67791(18) 0.6921(4) 0.8244(4) 0.0858 1.0000 Uani . . . . . . .
O100 O 0.59639(13) 0.7297(3) 0.6328(3) 0.0893 1.0000 Uani D . . . . . .
C101 C 0.5541(5) 0.6984(8) 0.6323(11) 0.0839 0.5000 Uani D . . 1 1 . .
C102 C 0.5505(5) 0.6082(10) 0.6438(16) 0.1383 0.5000 Uani D . . 1 1 . .
C103 C 0.5016(6) 0.5962(12) 0.6108(12) 0.1253 0.5000 Uani D U . 1 1 . .
C201 C 0.5687(6) 0.6754(14) 0.6125(13) 0.1309 0.5000 Uani D . . 1 2 . .
C202 C 0.5450(6) 0.6643(13) 0.6725(11) 0.1173 0.5000 Uani D U . 1 2 . .
C203 C 0.5111(8) 0.5974(15) 0.6644(15) 0.1574 0.5000 Uani D U . 1 2 . .
H1033 H 0.4943 0.5407 0.6271 0.1790 0.5000 Uiso . . . 1 1 . .
H1031 H 0.4864 0.6353 0.6331 0.1790 0.5000 Uiso . . . 1 1 . .
H1032 H 0.4965 0.5981 0.5463 0.1789 0.5000 Uiso . . . 1 1 . .
H2033 H 0.5089 0.5847 0.7218 0.2190 0.5000 Uiso . . . 1 2 . .
H2032 H 0.5210 0.5510 0.6376 0.2191 0.5000 Uiso . . . 1 2 . .
H2031 H 0.4861 0.6180 0.6311 0.2190 0.5000 Uiso . . . 1 2 . .
H1022 H 0.5595 0.5939 0.7077 0.1970 0.5000 Uiso . . . 1 1 . .
H1021 H 0.5676 0.5773 0.6150 0.1970 0.5000 Uiso . . . 1 1 . .
H1012 H 0.5433 0.7266 0.6743 0.1080 0.5000 Uiso . . . 1 1 . .
H1011 H 0.5375 0.7096 0.5750 0.1081 0.5000 Uiso . . . 1 1 . .
H2022 H 0.5661 0.6504 0.7245 0.1311 0.5000 Uiso . . . 1 2 . .
H2021 H 0.5317 0.7119 0.6767 0.1310 0.5000 Uiso . . . 1 2 . .
H2012 H 0.5822 0.6260 0.6002 0.1751 0.5000 Uiso . . . 1 2 . .
H2011 H 0.5494 0.6912 0.5576 0.1751 0.5000 Uiso . . . 1 2 . .
H41 H 0.6975 0.7747 0.3283 0.0719 1.0000 Uiso . . . . . . .
H81 H 0.7263 1.0008 0.4530 0.0721 1.0000 Uiso . . . . . . .
H91 H 0.7484 1.1290 0.4709 0.0711 1.0000 Uiso . . . . . . .
H141 H 0.7649 1.1325 0.2271 0.0681 1.0000 Uiso . . . . . . .
H191 H 0.7190 0.8254 0.5478 0.0707 1.0000 Uiso . . . . . . .
H201 H 0.7066 0.7489 0.6611 0.0749 1.0000 Uiso . . . . . . .
H471 H 0.6379 0.7558 0.1852 0.0988 1.0000 Uiso . . . . . . .
H481 H 0.6053 0.8743 0.1401 0.1142 1.0000 Uiso . . . . . . .
H491 H 0.5646 0.9362 0.2216 0.1100 1.0000 Uiso . . . . . . .
H511 H 0.5555 0.6391 0.4415 0.1270 1.0000 Uiso . . . . . . .
H512 H 0.5549 0.6431 0.3411 0.1268 1.0000 Uiso . . . . . . .
H521 H 0.5002 0.7275 0.4217 0.1490 1.0000 Uiso . . . . . . .
H522 H 0.4984 0.7267 0.3216 0.1489 1.0000 Uiso . . . . . . .
H532 H 0.4484 0.6374 0.3589 0.2499 1.0000 Uiso . . . . . . .
H531 H 0.4849 0.5882 0.4158 0.2499 1.0000 Uiso . . . . . . .
H533 H 0.4799 0.5913 0.3150 0.2501 1.0000 Uiso . . . . . . .
H541 H 0.6205 0.9539 0.4184 0.1089 1.0000 Uiso . . . . . . .
H551 H 0.6672 0.9765 0.5459 0.1142 1.0000 Uiso . . . . . . .
H561 H 0.6496 0.9476 0.6761 0.1147 1.0000 Uiso . . . . . . .
H571 H 0.6395 0.8562 0.8773 0.1130 1.0000 Uiso . . . . . . .
H581 H 0.6868 0.7585 0.9327 0.1200 1.0000 Uiso . . . . . . .
H591 H 0.6991 0.6545 0.8444 0.1051 1.0000 Uiso . . . . . . .
H61 H 0.7175 0.8842 0.2741 0.0690 1.0000 Uiso . . . . . . .
H263 H 0.5925 0.3767 0.5348 0.3201 1.0000 Uiso . . . . . . .
H261 H 0.6408 0.3845 0.5721 0.3200 1.0000 Uiso . . . . . . .
H262 H 0.6114 0.4593 0.5713 0.3201 1.0000 Uiso . . . . . . .
H413 H 0.4135 0.7927 0.5240 0.2391 1.0000 Uiso . . . . . . .
H412 H 0.4497 0.7674 0.6007 0.2389 1.0000 Uiso . . . . . . .
H411 H 0.4577 0.7713 0.5079 0.2389 1.0000 Uiso . . . . . . .
H252 H 0.6339 0.3864 0.4382 0.2230 1.0000 Uiso . . . . . . .
H251 H 0.5963 0.4474 0.4220 0.2227 1.0000 Uiso . . . . . . .
H242 H 0.6771 0.4882 0.5264 0.1411 1.0000 Uiso . . . . . . .
H241 H 0.6670 0.5041 0.4272 0.1411 1.0000 Uiso . . . . . . .
H401 H 0.4467 0.8884 0.6127 0.1873 1.0000 Uiso . . . . . . .
H402 H 0.4394 0.9016 0.5132 0.1873 1.0000 Uiso . . . . . . .
H392 H 0.5038 0.9189 0.6311 0.2051 1.0000 Uiso . . . . . . .
H391 H 0.4918 0.9544 0.5382 0.2050 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . S1 . C46 . 100.0(2) yes
S1 . C2 . C3 . 122.0(3) yes
S1 . C2 . C22 . 118.8(4) yes
C3 . C2 . C22 . 119.1(4) yes
C2 . C3 . C4 . 120.0(4) yes
C2 . C3 . C19 . 120.2(4) yes
C4 . C3 . C19 . 119.8(4) yes
C3 . C4 . N5 . 120.2(4) yes
C3 . C4 . H41 . 118.9 no
N5 . C4 . H41 . 120.9 no
C4 . N5 . N6 . 114.9(4) yes
N5 . N6 . C7 . 118.7(3) yes
N5 . N6 . H61 . 121.0 no
C7 . N6 . H61 . 120.3 no
N6 . C7 . C8 . 120.5(3) yes
N6 . C7 . C15 . 124.0(4) yes
C8 . C7 . C15 . 115.4(4) yes
C7 . C8 . C9 . 121.9(3) yes
C7 . C8 . H81 . 118.2 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 120.1(4) yes
C8 . C9 . H91 . 118.6 no
C10 . C9 . H91 . 121.2 no
C9 . C10 . N11 . 120.4(4) yes
C9 . C10 . C14 . 120.7(4) yes
N11 . C10 . C14 . 118.8(4) yes
C10 . N11 . O12 . 118.7(4) yes
C10 . N11 . O13 . 118.7(4) yes
O12 . N11 . O13 . 122.5(4) yes
C10 . C14 . C15 . 119.7(4) yes
C10 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 119.7 no
C7 . C15 . C14 . 122.2(4) yes
C7 . C15 . N16 . 121.3(4) yes
C14 . C15 . N16 . 116.5(3) yes
C15 . N16 . O17 . 119.1(3) yes
C15 . N16 . O18 . 118.6(4) yes
O17 . N16 . O18 . 122.3(4) yes
C3 . C19 . C20 . 120.3(4) yes
C3 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C21 . 120.6(4) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 119.7(4) yes
C20 . C21 . S27 . 120.3(4) yes
C22 . C21 . S27 . 120.0(4) yes
C2 . C22 . C21 . 120.1(4) yes
C2 . C22 . O23 . 120.9(4) yes
C21 . C22 . O23 . 118.8(4) yes
C22 . O23 . C24 . 114.7(3) yes
O23 . C24 . C25 . 107.4(4) yes
O23 . C24 . H242 . 112.3 no
C25 . C24 . H242 . 109.7 no
O23 . C24 . H241 . 108.9 no
C25 . C24 . H241 . 109.6 no
H242 . C24 . H241 . 109.0 no
C24 . C25 . C26 . 107.8(8) yes
C24 . C25 . H252 . 110.2 no
C26 . C25 . H252 . 112.7 no
C24 . C25 . H251 . 111.1 no
C26 . C25 . H251 . 113.2 no
H252 . C25 . H251 . 101.8 no
C25 . C26 . H263 . 105.0 no
C25 . C26 . H261 . 102.9 no
H263 . C26 . H261 . 110.7 no
C25 . C26 . H262 . 106.0 no
H263 . C26 . H262 . 113.1 no
H261 . C26 . H262 . 117.7 no
C21 . S27 . C28 . 99.3(2) yes
S27 . C28 . C29 . 119.4(4) yes
S27 . C28 . C59 . 121.1(5) yes
C29 . C28 . C59 . 119.5(5) yes
C28 . C29 . C34 . 119.0(5) yes
C28 . C29 . O100 . 121.3(5) yes
C34 . C29 . O100 . 119.6(5) yes
C29 . C34 . S35 . 121.6(5) yes
C29 . C34 . C57 . 118.7(6) yes
S35 . C34 . C57 . 119.7(5) yes
C34 . S35 . C36 . 101.7(3) yes
S35 . C36 . C37 . 121.0(4) yes
S35 . C36 . C56 . 118.3(6) yes
C37 . C36 . C56 . 120.7(6) yes
C36 . C37 . O38 . 121.1(6) yes
C36 . C37 . C42 . 119.8(5) yes
O38 . C37 . C42 . 118.9(6) yes
C37 . O38 . C39 . 117.6(5) yes
O38 . C39 . C40 . 117.3(8) yes
O38 . C39 . H392 . 106.0 no
C40 . C39 . H392 . 105.2 no
O38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 110.9 no
H392 . C39 . H391 . 107.2 no
C39 . C40 . C41 . 130.7(8) yes
C39 . C40 . H401 . 106.0 no
C41 . C40 . H401 . 106.1 no
C39 . C40 . H402 . 101.1 no
C41 . C40 . H402 . 103.2 no
H401 . C40 . H402 . 108.3 no
C40 . C41 . H413 . 111.5 no
C40 . C41 . H412 . 107.2 no
H413 . C41 . H412 . 109.4 no
C40 . C41 . H411 . 109.8 no
H413 . C41 . H411 . 110.5 no
H412 . C41 . H411 . 108.4 no
C37 . C42 . S43 . 120.4(4) yes
C37 . C42 . C54 . 118.2(6) yes
S43 . C42 . C54 . 121.3(5) yes
C42 . S43 . C44 . 100.1(3) yes
S43 . C44 . C45 . 119.7(5) yes
S43 . C44 . C49 . 121.4(5) yes
C45 . C44 . C49 . 118.8(6) yes
C44 . C45 . C46 . 119.4(5) yes
C44 . C45 . O50 . 120.2(5) yes
C46 . C45 . O50 . 120.2(5) yes
S1 . C46 . C45 . 121.3(4) yes
S1 . C46 . C47 . 119.9(4) yes
C45 . C46 . C47 . 118.8(5) yes
C46 . C47 . C48 . 120.4(6) yes
C46 . C47 . H471 . 119.6 no
C48 . C47 . H471 . 120.0 no
C47 . C48 . C49 . 121.2(6) yes
C47 . C48 . H481 . 120.2 no
C49 . C48 . H481 . 118.6 no
C44 . C49 . C48 . 121.0(6) yes
C44 . C49 . H491 . 116.4 no
C48 . C49 . H491 . 122.6 no
C45 . O50 . C51 . 115.7(5) yes
O50 . C51 . C52 . 113.5(6) yes
O50 . C51 . H511 . 107.8 no
C52 . C51 . H511 . 107.7 no
O50 . C51 . H512 . 109.0 no
C52 . C51 . H512 . 108.4 no
H511 . C51 . H512 . 110.6 no
C51 . C52 . C53 . 110.7(7) yes
C51 . C52 . H521 . 108.9 no
C53 . C52 . H521 . 109.5 no
C51 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 109.4 no
H521 . C52 . H522 . 109.2 no
C52 . C53 . H532 . 109.8 no
C52 . C53 . H531 . 109.7 no
H532 . C53 . H531 . 106.8 no
C52 . C53 . H533 . 111.3 no
H532 . C53 . H533 . 110.0 no
H531 . C53 . H533 . 109.2 no
C42 . C54 . C55 . 121.9(6) yes
C42 . C54 . H541 . 117.4 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 119.9(6) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.4 no
C55 . C56 . C36 . 119.4(6) yes
C55 . C56 . H561 . 119.7 no
C36 . C56 . H561 . 120.9 no
C34 . C57 . C58 . 121.1(6) yes
C34 . C57 . H571 . 117.8 no
C58 . C57 . H571 . 121.1 no
C57 . C58 . C59 . 120.1(6) yes
C57 . C58 . H581 . 118.8 no
C59 . C58 . H581 . 121.1 no
C28 . C59 . C58 . 121.3(6) yes
C28 . C59 . H591 . 118.4 no
C58 . C59 . H591 . 120.3 no
C29 . O100 . C101 . 115.1(7) yes
C29 . O100 . C201 . 124.4(11) yes
O100 . C101 . C102 . 116.5(12) yes
O100 . C101 . H1012 . 108.0 no
C102 . C101 . H1012 . 111.1 no
O100 . C101 . H1011 . 105.5 no
C102 . C101 . H1011 . 105.2 no
H1012 . C101 . H1011 . 110.2 no
C101 . C102 . C103 . 100.5(14) yes
C101 . C102 . H1022 . 109.8 no
C103 . C102 . H1022 . 110.5 no
C101 . C102 . H1021 . 114.4 no
C103 . C102 . H1021 . 115.4 no
H1022 . C102 . H1021 . 106.2 no
C102 . C103 . H1033 . 108.0 no
C102 . C103 . H1031 . 111.6 no
H1033 . C103 . H1031 . 111.9 no
C102 . C103 . H1032 . 105.5 no
H1033 . C103 . H1032 . 107.1 no
H1031 . C103 . H1032 . 112.4 no
O100 . C201 . C202 . 113.6(18) yes
O100 . C201 . H2012 . 109.2 no
C202 . C201 . H2012 . 112.0 no
O100 . C201 . H2011 . 108.2 no
C202 . C201 . H2011 . 107.5 no
H2012 . C201 . H2011 . 106.1 no
C201 . C202 . C203 . 122.8(19) yes
C201 . C202 . H2022 . 102.7 no
C203 . C202 . H2022 . 104.7 no
C201 . C202 . H2021 . 106.4 no
C203 . C202 . H2021 . 106.9 no
H2022 . C202 . H2021 . 113.7 no
C202 . C203 . H2033 . 106.3 no
C202 . C203 . H2032 . 108.0 no
H2033 . C203 . H2032 . 109.9 no
C202 . C203 . H2031 . 107.3 no
H2033 . C203 . H2031 . 112.8 no
H2032 . C203 . H2031 . 112.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.776(5) yes
S1 . C46 . 1.766(5) yes
C2 . C3 . 1.406(6) yes
C2 . C22 . 1.413(6) yes
C3 . C4 . 1.464(6) yes
C3 . C19 . 1.397(6) yes
C4 . N5 . 1.278(6) yes
C4 . H41 . 0.948 no
N5 . N6 . 1.389(4) yes
N6 . C7 . 1.333(6) yes
N6 . H61 . 0.875 no
C7 . C8 . 1.418(6) yes
C7 . C15 . 1.441(5) yes
C8 . C9 . 1.356(6) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.392(6) yes
C9 . H91 . 0.951 no
C10 . N11 . 1.426(6) yes
C10 . C14 . 1.375(6) yes
N11 . O12 . 1.236(5) yes
N11 . O13 . 1.232(5) yes
C14 . C15 . 1.356(6) yes
C14 . H141 . 0.932 no
C15 . N16 . 1.454(5) yes
N16 . O17 . 1.223(5) yes
N16 . O18 . 1.231(4) yes
C19 . C20 . 1.385(6) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.397(7) yes
C20 . H201 . 0.936 no
C21 . C22 . 1.402(7) yes
C21 . S27 . 1.772(4) yes
C22 . O23 . 1.366(5) yes
O23 . C24 . 1.430(6) yes
C24 . C25 . 1.521(9) yes
C24 . H242 . 0.940 no
C24 . H241 . 0.987 no
C25 . C26 . 1.384(12) yes
C25 . H252 . 0.984 no
C25 . H251 . 1.057 no
C26 . H263 . 0.977 no
C26 . H261 . 0.934 no
C26 . H262 . 0.917 no
S27 . C28 . 1.762(6) yes
C28 . C29 . 1.415(8) yes
C28 . C59 . 1.386(8) yes
C29 . C34 . 1.419(8) yes
C29 . O100 . 1.347(7) yes
C34 . S35 . 1.760(7) yes
C34 . C57 . 1.410(10) yes
S35 . C36 . 1.796(7) yes
C36 . C37 . 1.379(9) yes
C36 . C56 . 1.388(8) yes
C37 . O38 . 1.362(6) yes
C37 . C42 . 1.394(9) yes
O38 . C39 . 1.415(7) yes
C39 . C40 . 1.354(11) yes
C39 . H392 . 1.001 no
C39 . H391 . 0.946 no
C40 . C41 . 1.371(12) yes
C40 . H401 . 0.956 no
C40 . H402 . 0.984 no
C41 . H413 . 0.953 no
C41 . H412 . 0.969 no
C41 . H411 . 0.959 no
C42 . S43 . 1.764(7) yes
C42 . C54 . 1.404(8) yes
S43 . C44 . 1.765(6) yes
C44 . C45 . 1.407(8) yes
C44 . C49 . 1.404(9) yes
C45 . C46 . 1.403(7) yes
C45 . O50 . 1.362(6) yes
C46 . C47 . 1.408(7) yes
C47 . C48 . 1.366(9) yes
C47 . H471 . 0.928 no
C48 . C49 . 1.344(10) yes
C48 . H481 . 0.943 no
C49 . H491 . 0.949 no
O50 . C51 . 1.441(8) yes
C51 . C52 . 1.491(9) yes
C51 . H511 . 0.968 no
C51 . H512 . 0.979 no
C52 . C53 . 1.531(12) yes
C52 . H521 . 0.977 no
C52 . H522 . 0.970 no
C53 . H532 . 0.969 no
C53 . H531 . 0.990 no
C53 . H533 . 0.951 no
C54 . C55 . 1.349(9) yes
C54 . H541 . 0.958 no
C55 . C56 . 1.388(9) yes
C55 . H551 . 0.935 no
C56 . H561 . 0.944 no
C57 . C58 . 1.368(10) yes
C57 . H571 . 0.933 no
C58 . C59 . 1.378(9) yes
C58 . H581 . 0.937 no
C59 . H591 . 0.944 no
O100 . C101 . 1.486(15) yes
O100 . C201 . 1.28(2) yes
C101 . C102 . 1.54(2) yes
C101 . H1012 . 0.952 no
C101 . H1011 . 0.976 no
C102 . C103 . 1.59(2) yes
C102 . H1022 . 1.027 no
C102 . H1021 . 0.955 no
C103 . H1033 . 1.013 no
C103 . H1031 . 0.942 no
C103 . H1032 . 1.008 no
C201 . C202 . 1.37(2) yes
C201 . H2012 . 0.982 no
C201 . H2011 . 1.000 no
C202 . C203 . 1.57(3) yes
C202 . H2022 . 0.986 no
C202 . H2021 . 0.922 no
C203 . H2033 . 0.959 no
C203 . H2032 . 0.981 no
C203 . H2031 . 0.942 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C203 . H2033 . C203 5_656 157 0.96 2.07 2.977(12) yes
C4 . H41 . O12 7_645 150 0.95 2.30 3.157(12) yes
C58 . H581 . O13 7_646 174 0.94 2.27 3.206(12) yes
N6 . H61 . O12 7_645 147 0.88 2.38 3.154(12) yes
N6 . H61 . O17 . 127 0.88 2.01 2.637(12) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139091384
