Bioactive Anthraquinone Derivatives from the Mangrove-Derived Fungus Stemphylium sp. 33231.
Zhou, Xue-Ming; Zheng, Cai-Juan; Chen, Guang-Ying; Song, Xiao-Ping; Han, Chang-Ri; Li, Gao-Nan; Fu, Yan-Hui; Chen, Wen-Hao; Niu, Zhi-Gang; Journal of natural products 77 (2014) 2021–2028; doi:10.1021/np500340y

data_1517403
_publ_section_title
;
 Bioactive Anthraquinone Derivatives from the Mangrove-Derived Fungus
 Stemphylium sp. 33231.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              2021
_journal_page_last               2028
_journal_paper_doi               10.1021/np500340y
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '1.5(C2 H6 O S), C32 H26 O13, 3(O)'
_chemical_formula_sum            'C35 H35 O17.5 S1.5'
_chemical_formula_weight         783.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-01-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                82.3800(14)
_cell_angle_beta                 83.5029(13)
_cell_angle_gamma                79.8305(14)
_cell_formula_units_Z            2
_cell_length_a                   9.18695(15)
_cell_length_b                   9.48126(17)
_cell_length_c                   21.1713(3)
_cell_measurement_reflns_used    24861
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      67.1940
_cell_measurement_theta_min      4.2030
_cell_volume                     1791.47(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.5766
_diffrn_measurement_details
;
  1 omega   -1.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   83.0000  -80.1565 25

  2 omega  -61.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9089  -77.0000  120.0000 54

  3 omega  -95.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9089  125.0000 -150.0000 76

  4 omega    2.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9089 -125.0000 -180.0000 93

  5 omega   10.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9089   57.0000  120.0000 103

  6 omega   10.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9089   57.0000 -120.0000 102

  7 omega   14.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9089   38.0000    0.0000 102

  8 omega  -42.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -50.0000  -85.0000  -94.3783 26

  9 omega  -42.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -50.0000  -85.0000   -8.9338 26

 10 omega  -46.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -82.0000  129.1080 27

 11 omega  -45.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -81.0000  160.4884 26

 12 omega  -46.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -82.0000   22.6228 27

 13 omega  -50.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -80.0000   99.6798 27

 14 omega   26.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  -98.5614 30

 15 omega   87.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   28.9813 37

 16 omega  -54.00  -28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -62.0000  -79.0000  -39.9364 26

 17 omega   28.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   28.9813 27

 18 omega  -58.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -66.0000  -78.0000  -81.0858 26

 19 omega  -60.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -66.0000  -79.0000 -116.4474 28

 20 omega  -59.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -66.0000  -77.0000    1.8029 27

 21 omega -143.00 -113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -66.0000  -79.0000 -116.4474 30

 22 omega -146.00 -120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000  -78.0000   59.9763 26

 23 omega   36.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -84.1945 32

 24 omega  -61.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000  -77.0000 -169.2598 25

 25 omega -121.00  -95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000  -77.0000 -169.2598 26

 26 omega  -62.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000  -78.0000   59.9763 26

 27 omega  -70.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -70.0000   -3.1566 27

 28 omega  -67.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -75.0000  171.9474 26

 29 omega  -70.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -71.0000   19.5682 27

 30 omega  -75.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -79.0000  156.7486 35

 31 omega  -66.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -77.0000  115.4893 26

 32 omega  -72.00  -46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -78.0000  -68.0000  -43.4383 26

 33 omega  -71.00  -45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -78.0000  -73.0000   75.3191 26

 34 omega  -71.00  -45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -78.0000  -72.0000 -158.9992 26

 35 omega  -76.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -75.0000  107.8554 26

 36 omega  -77.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -76.0000  137.3984 27

 37 omega  -82.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000 -162.6581 32

 38 omega  -76.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -74.0000   69.0834 26

 39 omega  -85.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   60.0000 36

 40 omega  -81.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   30.0000 31

 41 omega  -79.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -90.0000 29

 42 omega  -75.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -180.0000 26

 43 omega -120.00  -81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -180.0000 39

 44 omega  -76.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000 -120.0000 27

 45 omega  -76.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000    0.0000 27

 46 omega  -75.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -30.0000 26

 47 omega -115.00  -90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  132.0000  -68.0000 25

 48 omega  -85.00  -51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -60.0000 34

 49 omega   57.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   92.0116 48

 50 omega   62.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 33

 51 omega   52.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  163.9242 74

 52 omega   10.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  163.9242 26

 53 omega   60.00  162.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 102

 54 omega  110.00  146.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 36

 55 omega   61.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 45

 56 omega   84.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 28

 57 omega   20.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 32

 58 omega   60.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 32

 59 omega   60.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 47

 60 omega   23.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 58

 61 omega   60.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 88

 62 omega   60.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 88

 63 omega  102.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 36

 64 omega   41.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -120.0000 36

 65 omega  123.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 26

 66 omega   61.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 50

 67 omega   87.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 52

 68 omega  136.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 35

 69 omega  130.00  156.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   30.0000 26

 70 omega   60.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 59

 71 omega  129.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 34

 72 omega   84.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -120.0000 28

 73 omega   62.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 47

 74 omega  134.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 37

 75 omega  113.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   90.0000 53

 76 omega   34.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   90.0000 55

 77 omega   60.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 54

 78 omega  113.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  120.0000 36

 79 omega  133.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -30.0000 25

 80 omega   98.00  143.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 45

 81 omega   31.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 45

 82 omega  121.00  155.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 34

 83 omega   78.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -30.0000 40

 84 omega   65.00  169.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -120.0000 104

 85 omega   27.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -60.0000 44

 86 omega   35.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  150.0000 28

 87 omega   31.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  120.0000 48

 88 omega  130.00  162.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 32

 89 omega  107.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 42

 90 omega   66.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 33

 91 omega   61.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 35

 92 omega   91.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 40

 93 omega   73.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -68.0000  136.4341 26

 94 omega   25.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 40

 95 omega   37.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 37

 96 omega   63.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -84.0000 -117.1272 49

 97 omega  137.00  167.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 30

 98 omega   61.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 32

 99 omega   19.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -89.0000   39.5474 82
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0408331000
_diffrn_orient_matrix_UB_12      0.1646380000
_diffrn_orient_matrix_UB_13      -0.0159280000
_diffrn_orient_matrix_UB_21      0.0281703000
_diffrn_orient_matrix_UB_22      -0.0165468000
_diffrn_orient_matrix_UB_23      -0.0719742000
_diffrn_orient_matrix_UB_31      -0.1637425000
_diffrn_orient_matrix_UB_32      -0.0154170000
_diffrn_orient_matrix_UB_33      -0.0013242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44571
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         4.232
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description
;
;
_exptl_crystal_F_000             818
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 5498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.8870P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                11844
_reflns_number_total             12348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np500340y_si_002.cif
_cod_data_source_block           zxm945c_unmerged
_cod_depositor_comments
;
Adding full bibliography for 1517403--1517406.cif.

2019-08-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H70 O35 S3'
_cod_original_formula_weight         1567.44
_cod_original_formula_moiety         '3(C2 H6 O S), 2(C32 H26 O13), 6(O)'
_cod_original_formula_units_Z            1
_cod_database_code               1517403
_chemical_oxdiff_formula         'C1 O1'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S7A-C5A
 1.78 with sigma of 0.02
 S7A-C6A
 1.78 with sigma of 0.02
 C5-S7
 1.78 with sigma of 0.02
 S7-C6
 1.78 with sigma of 0.02
 O67-H67
 0.84 with sigma of 0.02
 C8-C1
 2.7 with sigma of 0.04
 C4-O9
 2.6 with sigma of 0.04
 C5A-C6A
 2.6 with sigma of 0.04
 O7-C6A
 2.6 with sigma of 0.04
 O7-C5A
 2.6 with sigma of 0.04
 C5-C6
 2.6 with sigma of 0.04
 O7-C6
 2.6 with sigma of 0.04
 O7-C5
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(S7) = Uanis(S7A)
Uanis(C6) = Uanis(C6A)
Uanis(C5) = Uanis(C5A)
Uanis(O1A) = Uanis(O1D)
Uanis(O1B) = Uanis(O0AA)
4. Others
 Sof(S7A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=1-FVAR(1)
 Sof(S7)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 FVAR(1)
 Sof(O0AA)=Sof(O1D)=1-FVAR(2)
 Sof(O1A)=Sof(O1B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C75(H75), C82(H82), C89(H89), C91(H91), C93(H93)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C36(H36), C39(H39), C44(H44), C45(H45), C53(H53), C79(H79)
5.c Tetrahedral OH refined with riding coordinates:
 O57(H57)
5.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C78(H78A,H78B,
 H78C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C92(H92A,H92B,H92C), C8(H8A,
 H8B,H8C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C5A(H5AA,H5AB,H5AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O6(H6), O14(H14), O19(H19), O21(H21), O55(H55), O58(H58),
 O68(H68), O77(H77), O81(H81), O83(H83)
;
_shelxl_version_number           2013-2