#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150545.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_7150545
loop_
_publ_author_name
'Sheldrake, Helen M.'
'Jamieson, Craig'
'Pascu, Sofia I.'
'Burton, Jonathan W.'
_publ_section_title
;
 Synthesis of the originally proposed structures of elatenyne and an
 enyne from Laurencia majuscula
;
_journal_issue                   2
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              238
_journal_page_last               252
_journal_paper_doi               10.1039/b814953d
_journal_volume                  7
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H20 O5 S1'
_chemical_formula_sum            'C15 H20 O5 S'
_chemical_formula_weight         312.39
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-12-10
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 105.644(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5615(17)
_cell_length_b                   27.699(8)
_cell_length_c                   10.094(3)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    150
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     1497.4(8)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'Bruker SAINT version 6.36a (Bruker, 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_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68980
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10048
_diffrn_reflns_theta_full        26.950
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.033
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details 'Flack (1983), 2957 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0051
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000371
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.32P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1238
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1238
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              36
_reflns_limit_k_min              -36
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                5013
_reflns_number_total             6771
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      32.03
_oxford_refine_ls_r_factor_ref   0.0763
_oxford_refine_ls_scale          0.17938(10)
_oxford_reflns_number_all        6755
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title cam172
_cod_data_source_file            b814953d_b.txt
_cod_data_source_block           sulfone-38
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C15 H20 O5 S1'
_cod_database_code               7150545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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_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
C1 C 0.1555(7) 0.74340(13) 0.6809(4) 0.0308 1.0000 Uani . . . . . . .
C2 C 0.1521(8) 0.69144(13) 0.6316(4) 0.0326 1.0000 Uani . . . . . . .
C3 C 0.3415(8) 0.68420(13) 0.5488(4) 0.0341 1.0000 Uani . . . . . . .
C4 C 0.3136(6) 0.72153(12) 0.4358(4) 0.0255 1.0000 Uani . . . . . . .
C5 C 0.2983(7) 0.77202(12) 0.4924(4) 0.0276 1.0000 Uani . . . . . . .
C6 C 0.2257(7) 0.80883(12) 0.3777(4) 0.0310 1.0000 Uani . . . . . . .
C7 C -0.0189(7) 0.79414(13) 0.2793(4) 0.0328 1.0000 Uani . . . . . . .
C8 C -0.0153(6) 0.74250(13) 0.2281(3) 0.0266 1.0000 Uani . . . . . . .
C9 C 0.4217(8) 0.79959(13) 0.8261(4) 0.0370 1.0000 Uani . . . . . . .
C10 C 0.0795(6) 0.68228(12) 0.0185(4) 0.0257 1.0000 Uani . . . . . . .
C11 C 0.2667(7) 0.64817(13) 0.0446(4) 0.0301 1.0000 Uani . . . . . . .
C12 C 0.2195(8) 0.60327(13) -0.0159(4) 0.0374 1.0000 Uani . . . . . . .
C13 C -0.0119(8) 0.59271(14) -0.1034(4) 0.0363 1.0000 Uani . . . . . . .
C14 C -0.2004(8) 0.62750(14) -0.1289(4) 0.0354 1.0000 Uani . . . . . . .
C15 C -0.1565(7) 0.67253(13) -0.0701(4) 0.0295 1.0000 Uani . . . . . . .
C16 C 0.8707(7) 0.94595(12) 0.4299(4) 0.0290 1.0000 Uani . . . . . . .
C17 C 0.8356(8) 0.99819(13) 0.3872(4) 0.0350 1.0000 Uani . . . . . . .
C18 C 0.5646(7) 1.00738(13) 0.3064(4) 0.0325 1.0000 Uani . . . . . . .
C19 C 0.4811(7) 0.97261(12) 0.1875(4) 0.0246 1.0000 Uani . . . . . . .
C20 C 0.5398(6) 0.92053(12) 0.2359(4) 0.0247 1.0000 Uani . . . . . . .
C21 C 0.5001(6) 0.88665(12) 0.1152(3) 0.0249 1.0000 Uani . . . . . . .
C22 C 0.6588(6) 0.90280(12) 0.0225(4) 0.0261 1.0000 Uani . . . . . . .
C23 C 0.6053(6) 0.95483(13) -0.0223(3) 0.0249 1.0000 Uani . . . . . . .
C24 C 0.7686(7) 0.88882(13) 0.5785(4) 0.0341 1.0000 Uani . . . . . . .
C25 C 0.3126(6) 1.01519(12) -0.2340(4) 0.0225 1.0000 Uani . . . . . . .
C26 C 0.1530(7) 1.05046(13) -0.2064(4) 0.0283 1.0000 Uani . . . . . . .
C27 C 0.1471(7) 1.09531(12) -0.2687(4) 0.0341 1.0000 Uani . . . . . . .
C28 C 0.2945(8) 1.10376(13) -0.3543(4) 0.0372 1.0000 Uani . . . . . . .
C29 C 0.4509(8) 1.06872(13) -0.3817(4) 0.0357 1.0000 Uani . . . . . . .
C30 C 0.4606(7) 1.02352(12) -0.3213(4) 0.0275 1.0000 Uani . . . . . . .
S1 S 0.13964(16) 0.74078(5) 0.09017(9) 0.0278 1.0000 Uani . . . . . . .
S2 S 0.31462(14) 0.95730(4) -0.15993(9) 0.0238 1.0000 Uani . . . . . . .
O1 O 0.3869(5) 0.75073(9) 0.7772(3) 0.0349 1.0000 Uani . . . . . . .
O2 O 0.1168(4) 0.77546(9) 0.5683(2) 0.0287 1.0000 Uani . . . . . . .
O3 O 0.0866(5) 0.70852(8) 0.3313(3) 0.0283 1.0000 Uani . . . . . . .
O4 O 0.4068(4) 0.74555(10) 0.1471(3) 0.0364 1.0000 Uani . . . . . . .
O5 O 0.0096(5) 0.77492(9) -0.0113(3) 0.0350 1.0000 Uani . . . . . . .
O6 O 0.7380(5) 0.93680(9) 0.5261(3) 0.0336 1.0000 Uani . . . . . . .
O7 O 0.7976(4) 0.91507(9) 0.3134(2) 0.0273 1.0000 Uani . . . . . . .
O8 O 0.6030(5) 0.98741(8) 0.0838(2) 0.0258 1.0000 Uani . . . . . . .
O9 O 0.1035(4) 0.95454(10) -0.1024(3) 0.0344 1.0000 Uani . . . . . . .
O10 O 0.3385(5) 0.92253(9) -0.2616(2) 0.0299 1.0000 Uani . . . . . . .
H11 H 0.0218 0.7496 0.7242 0.0363 1.0000 Uiso R . . . . . .
H21 H -0.0170 0.6839 0.5729 0.0391 1.0000 Uiso R . . . . . .
H22 H 0.1897 0.6703 0.7107 0.0388 1.0000 Uiso R . . . . . .
H31 H 0.3196 0.6526 0.5086 0.0407 1.0000 Uiso R . . . . . .
H32 H 0.5100 0.6875 0.6088 0.0413 1.0000 Uiso R . . . . . .
H41 H 0.4525 0.7204 0.3948 0.0302 1.0000 Uiso R . . . . . .
H51 H 0.4587 0.7806 0.5539 0.0323 1.0000 Uiso R . . . . . .
H61 H 0.3573 0.8098 0.3296 0.0366 1.0000 Uiso R . . . . . .
H62 H 0.2079 0.8409 0.4163 0.0364 1.0000 Uiso R . . . . . .
H71 H -0.0605 0.8150 0.2011 0.0395 1.0000 Uiso R . . . . . .
H72 H -0.1503 0.7948 0.3255 0.0391 1.0000 Uiso R . . . . . .
H81 H -0.1862 0.7321 0.1853 0.0322 1.0000 Uiso R . . . . . .
H91 H 0.5589 0.7994 0.9093 0.0551 1.0000 Uiso R . . . . . .
H92 H 0.2678 0.8108 0.8455 0.0548 1.0000 Uiso R . . . . . .
H93 H 0.4597 0.8202 0.7551 0.0551 1.0000 Uiso R . . . . . .
H111 H 0.4215 0.6552 0.1053 0.0359 1.0000 Uiso R . . . . . .
H121 H 0.3440 0.5791 0.0003 0.0447 1.0000 Uiso R . . . . . .
H131 H -0.0423 0.5621 -0.1470 0.0451 1.0000 Uiso R . . . . . .
H141 H -0.3596 0.6199 -0.1889 0.0427 1.0000 Uiso R . . . . . .
H151 H -0.2860 0.6967 -0.0884 0.0350 1.0000 Uiso R . . . . . .
H161 H 1.0493 0.9389 0.4714 0.0354 1.0000 Uiso R . . . . . .
H171 H 0.9447 1.0060 0.3291 0.0414 1.0000 Uiso R . . . . . .
H172 H 0.8737 1.0189 0.4676 0.0417 1.0000 Uiso R . . . . . .
H181 H 0.5489 1.0400 0.2716 0.0397 1.0000 Uiso R . . . . . .
H182 H 0.4582 1.0029 0.3661 0.0390 1.0000 Uiso R . . . . . .
H191 H 0.3010 0.9752 0.1490 0.0290 1.0000 Uiso R . . . . . .
H201 H 0.4319 0.9123 0.2957 0.0297 1.0000 Uiso R . . . . . .
H211 H 0.3287 0.8873 0.0637 0.0304 1.0000 Uiso R . . . . . .
H212 H 0.5441 0.8538 0.1522 0.0302 1.0000 Uiso R . . . . . .
H221 H 0.6298 0.8823 -0.0591 0.0315 1.0000 Uiso R . . . . . .
H222 H 0.8352 0.9004 0.0727 0.0312 1.0000 Uiso R . . . . . .
H231 H 0.7358 0.9646 -0.0651 0.0295 1.0000 Uiso R . . . . . .
H241 H 0.6814 0.8861 0.6490 0.0518 1.0000 Uiso R . . . . . .
H242 H 0.6956 0.8668 0.5043 0.0510 1.0000 Uiso R . . . . . .
H243 H 0.9410 0.8807 0.6150 0.0510 1.0000 Uiso R . . . . . .
H261 H 0.0518 1.0442 -0.1467 0.0329 1.0000 Uiso R . . . . . .
H271 H 0.0428 1.1197 -0.2498 0.0411 1.0000 Uiso R . . . . . .
H281 H 0.2930 1.1345 -0.3943 0.0451 1.0000 Uiso R . . . . . .
H291 H 0.5514 1.0751 -0.4392 0.0426 1.0000 Uiso R . . . . . .
H301 H 0.5628 0.9995 -0.3416 0.0329 1.0000 Uiso R . . . . . .
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 0.0033 0.0016 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 0.0106 0.0060 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 0.1246 0.1234 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'
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 . C1 . O1 . 106.9(3) yes
C2 . C1 . O2 . 110.3(3) yes
O1 . C1 . O2 . 112.3(3) yes
C2 . C1 . H11 . 111.7 no
O1 . C1 . H11 . 109.4 no
O2 . C1 . H11 . 106.4 no
C1 . C2 . C3 . 110.8(3) yes
C1 . C2 . H21 . 108.7 no
C3 . C2 . H21 . 109.3 no
C1 . C2 . H22 . 108.8 no
C3 . C2 . H22 . 110.2 no
H21 . C2 . H22 . 109.1 no
C2 . C3 . C4 . 112.2(3) yes
C2 . C3 . H31 . 108.9 no
C4 . C3 . H31 . 109.2 no
C2 . C3 . H32 . 109.8 no
C4 . C3 . H32 . 106.8 no
H31 . C3 . H32 . 109.9 no
C3 . C4 . C5 . 110.4(3) yes
C3 . C4 . O3 . 105.6(3) yes
C5 . C4 . O3 . 112.0(3) yes
C3 . C4 . H41 . 111.6 no
C5 . C4 . H41 . 108.7 no
O3 . C4 . H41 . 108.5 no
C4 . C5 . C6 . 111.2(3) yes
C4 . C5 . O2 . 112.5(3) yes
C6 . C5 . O2 . 106.5(3) yes
C4 . C5 . H51 . 109.4 no
C6 . C5 . H51 . 109.5 no
O2 . C5 . H51 . 107.6 no
C5 . C6 . C7 . 109.2(3) yes
C5 . C6 . H61 . 108.4 no
C7 . C6 . H61 . 110.0 no
C5 . C6 . H62 . 109.8 no
C7 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.8 no
C6 . C7 . C8 . 112.6(3) yes
C6 . C7 . H71 . 110.8 no
C8 . C7 . H71 . 108.1 no
C6 . C7 . H72 . 110.0 no
C8 . C7 . H72 . 105.2 no
H71 . C7 . H72 . 109.9 no
C7 . C8 . S1 . 109.6(3) yes
C7 . C8 . O3 . 114.7(3) yes
S1 . C8 . O3 . 111.7(2) yes
C7 . C8 . H81 . 109.1 no
S1 . C8 . H81 . 105.0 no
O3 . C8 . H81 . 106.3 no
O1 . C9 . H91 . 107.1 no
O1 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 110.8 no
O1 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 111.2 no
H92 . C9 . H93 . 109.5 no
C11 . C10 . C15 . 121.3(3) yes
C11 . C10 . S1 . 120.0(3) yes
C15 . C10 . S1 . 118.6(3) yes
C10 . C11 . C12 . 119.3(4) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 120.5(3) yes
C11 . C12 . H121 . 121.3 no
C13 . C12 . H121 . 118.2 no
C12 . C13 . C14 . 119.7(4) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.6(4) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 120.1 no
C10 . C15 . C14 . 118.5(3) yes
C10 . C15 . H151 . 120.8 no
C14 . C15 . H151 . 120.7 no
C17 . C16 . O6 . 108.8(3) yes
C17 . C16 . O7 . 110.8(3) yes
O6 . C16 . O7 . 112.3(3) yes
C17 . C16 . H161 . 110.4 no
O6 . C16 . H161 . 109.2 no
O7 . C16 . H161 . 105.3 no
C16 . C17 . C18 . 110.2(3) yes
C16 . C17 . H171 . 109.4 no
C18 . C17 . H171 . 109.0 no
C16 . C17 . H172 . 110.3 no
C18 . C17 . H172 . 108.0 no
H171 . C17 . H172 . 109.9 no
C17 . C18 . C19 . 111.4(3) yes
C17 . C18 . H181 . 109.3 no
C19 . C18 . H181 . 109.3 no
C17 . C18 . H182 . 109.3 no
C19 . C18 . H182 . 107.9 no
H181 . C18 . H182 . 109.7 no
C18 . C19 . C20 . 110.7(3) yes
C18 . C19 . O8 . 106.8(3) yes
C20 . C19 . O8 . 113.3(3) yes
C18 . C19 . H191 . 109.4 no
C20 . C19 . H191 . 107.8 no
O8 . C19 . H191 . 108.7 no
C19 . C20 . C21 . 110.9(3) yes
C19 . C20 . O7 . 111.5(3) yes
C21 . C20 . O7 . 106.3(3) yes
C19 . C20 . H201 . 107.5 no
C21 . C20 . H201 . 111.7 no
O7 . C20 . H201 . 108.9 no
C20 . C21 . C22 . 109.4(3) yes
C20 . C21 . H211 . 109.6 no
C22 . C21 . H211 . 108.6 no
C20 . C21 . H212 . 107.5 no
C22 . C21 . H212 . 112.2 no
H211 . C21 . H212 . 109.4 no
C21 . C22 . C23 . 111.4(3) yes
C21 . C22 . H221 . 111.0 no
C23 . C22 . H221 . 109.0 no
C21 . C22 . H222 . 109.3 no
C23 . C22 . H222 . 107.9 no
H221 . C22 . H222 . 108.2 no
C22 . C23 . S2 . 109.0(2) yes
C22 . C23 . O8 . 115.2(3) yes
S2 . C23 . O8 . 111.6(2) yes
C22 . C23 . H231 . 106.6 no
S2 . C23 . H231 . 105.2 no
O8 . C23 . H231 . 108.7 no
O6 . C24 . H241 . 108.3 no
O6 . C24 . H242 . 108.6 no
H241 . C24 . H242 . 109.3 no
O6 . C24 . H243 . 111.6 no
H241 . C24 . H243 . 110.3 no
H242 . C24 . H243 . 108.7 no
C26 . C25 . C30 . 122.1(3) yes
C26 . C25 . S2 . 118.8(3) yes
C30 . C25 . S2 . 119.1(2) yes
C25 . C26 . C27 . 118.3(4) yes
C25 . C26 . H261 . 121.3 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 119.7(3) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 121.7(4) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 118.8 no
C28 . C29 . C30 . 119.9(4) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C25 . 118.3(3) yes
C29 . C30 . H301 . 120.0 no
C25 . C30 . H301 . 121.7 no
C8 . S1 . C10 . 105.04(16) yes
C8 . S1 . O4 . 109.88(16) yes
C10 . S1 . O4 . 107.86(16) yes
C8 . S1 . O5 . 106.03(16) yes
C10 . S1 . O5 . 107.93(16) yes
O4 . S1 . O5 . 119.22(16) yes
C23 . S2 . C25 . 105.01(16) yes
C23 . S2 . O9 . 109.90(15) yes
C25 . S2 . O9 . 107.74(16) yes
C23 . S2 . O10 . 106.53(15) yes
C25 . S2 . O10 . 107.24(16) yes
O9 . S2 . O10 . 119.50(16) yes
C9 . O1 . C1 . 112.8(3) yes
C5 . O2 . C1 . 114.5(3) yes
C4 . O3 . C8 . 118.0(2) yes
C24 . O6 . C16 . 113.3(3) yes
C20 . O7 . C16 . 113.9(2) yes
C19 . O8 . C23 . 118.1(2) yes
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
C1 . C2 . 1.521(5) yes
C1 . O1 . 1.403(4) yes
C1 . O2 . 1.412(4) yes
C1 . H11 . 0.975 no
C2 . C3 . 1.524(5) yes
C2 . H21 . 0.990 no
C2 . H22 . 0.966 no
C3 . C4 . 1.516(5) yes
C3 . H31 . 0.959 no
C3 . H32 . 0.973 no
C4 . C5 . 1.522(5) yes
C4 . O3 . 1.456(4) yes
C4 . H41 . 0.970 no
C5 . C6 . 1.514(5) yes
C5 . O2 . 1.425(4) yes
C5 . H51 . 0.969 no
C6 . C7 . 1.508(5) yes
C6 . H61 . 0.981 no
C6 . H62 . 0.986 no
C7 . C8 . 1.523(5) yes
C7 . H71 . 0.956 no
C7 . H72 . 0.967 no
C8 . S1 . 1.825(3) yes
C8 . O3 . 1.405(4) yes
C8 . H81 . 0.976 no
C9 . O1 . 1.436(4) yes
C9 . H91 . 0.970 no
C9 . H92 . 0.978 no
C9 . H93 . 0.983 no
C10 . C11 . 1.378(5) yes
C10 . C15 . 1.401(5) yes
C10 . S1 . 1.769(4) yes
C11 . C12 . 1.379(5) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.381(6) yes
C12 . H121 . 0.945 no
C13 . C14 . 1.396(6) yes
C13 . H131 . 0.949 no
C14 . C15 . 1.374(5) yes
C14 . H141 . 0.951 no
C15 . H151 . 0.963 no
C16 . C17 . 1.507(5) yes
C16 . O6 . 1.393(4) yes
C16 . O7 . 1.421(4) yes
C16 . H161 . 0.988 no
C17 . C18 . 1.529(5) yes
C17 . H171 . 0.975 no
C17 . H172 . 0.970 no
C18 . C19 . 1.511(5) yes
C18 . H181 . 0.966 no
C18 . H182 . 0.960 no
C19 . C20 . 1.530(5) yes
C19 . O8 . 1.451(4) yes
C19 . H191 . 0.975 no
C20 . C21 . 1.506(5) yes
C20 . O7 . 1.444(4) yes
C20 . H201 . 0.986 no
C21 . C22 . 1.516(5) yes
C21 . H211 . 0.955 no
C21 . H212 . 0.988 no
C22 . C23 . 1.516(5) yes
C22 . H221 . 0.978 no
C22 . H222 . 0.977 no
C23 . S2 . 1.827(3) yes
C23 . O8 . 1.403(4) yes
C23 . H231 . 0.978 no
C24 . O6 . 1.423(4) yes
C24 . H241 . 0.966 no
C24 . H242 . 0.966 no
C24 . H243 . 0.956 no
C25 . C26 . 1.398(5) yes
C25 . C30 . 1.377(5) yes
C25 . S2 . 1.768(3) yes
C26 . C27 . 1.389(5) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.362(6) yes
C27 . H271 . 0.942 no
C28 . C29 . 1.380(6) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.388(5) yes
C29 . H291 . 0.925 no
C30 . H301 . 0.934 no
S1 . O4 . 1.447(2) yes
S1 . O5 . 1.438(3) yes
S2 . O9 . 1.446(3) yes
S2 . O10 . 1.440(2) yes
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
C4 . H41 . O4 . 122 0.97 2.54 3.165(5) yes
C8 . H81 . O4 1_455 148 0.98 2.22 3.096(5) yes
C9 . H91 . O5 1_656 140 0.97 2.51 3.310(5) yes
C9 . H92 . O5 1_556 131 0.98 2.50 3.232(5) yes
C15 . H151 . O1 1_454 159 0.96 2.46 3.377(5) yes
C19 . H191 . O9 . 120 0.97 2.54 3.148(5) yes
C21 . H211 . O9 . 127 0.96 2.59 3.258(5) yes
C23 . H231 . O9 1_655 151 0.98 2.19 3.089(5) yes
C24 . H241 . O10 1_556 144 0.97 2.53 3.359(5) yes
C24 . H243 . O10 1_656 138 0.96 2.51 3.281(5) yes
C30 . H301 . O6 1_554 161 0.93 2.54 3.436(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190114
