# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_7a
_database_code_depnum_ccdc_archive 'CCDC 1829540'
loop_
_audit_author_name
_audit_author_address
'Nuthanakanti Ashok'
;IISER PUNE
India
;
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H64 N2 O9 S'
_chemical_formula_weight         700.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.373(3)
_cell_length_b                   5.5303(11)
_cell_length_c                   40.002(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.254(4)
_cell_angle_gamma                90
_cell_volume                     3827.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8480
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.27

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4288
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33021
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.022
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             9095
_reflns_number_gt                7845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.940

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9095
_refine_ls_number_parameters     439
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59725(5) 0.68342(17) 0.56683(2) 0.0171(2) Uani 1 1 d . . . . .
O4 O 0.29777(14) 0.3274(5) 0.49360(5) 0.0135(5) Uani 1 1 d . . . . .
O3' O 0.40731(14) 0.3364(5) 0.70122(5) 0.0155(5) Uani 1 1 d . . . . .
O4' O 0.47012(14) 0.3052(5) 0.62818(6) 0.0140(5) Uani 1 1 d . . . . .
O2' O 0.29277(13) 0.1554(5) 0.66168(5) 0.0136(5) Uani 1 1 d . . . . .
O2 O 0.28528(16) 0.6563(5) 0.59666(6) 0.0217(6) Uani 1 1 d . . . . .
O5' O 0.53106(16) -0.1827(5) 0.65014(7) 0.0198(5) Uani 1 1 d . . . . .
H5' H 0.526144 -0.195439 0.629630 0.030 Uiso 1 1 calc R U . . .
O8 O 0.30062(16) -0.2172(5) 0.68412(7) 0.0221(6) Uani 1 1 d . . . . .
O1S O 0.53227(16) 0.8110(6) 0.58216(7) 0.0263(7) Uani 1 1 d . . . . .
O20 O 0.50259(18) 0.2449(6) 0.74111(7) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.28898(17) 0.4730(5) 0.54588(7) 0.0130(6) Uani 1 1 d . . . . .
H3 H 0.256286 0.577633 0.537295 0.016 Uiso 1 1 calc R U . . .
N1 N 0.35612(16) 0.3076(5) 0.59312(6) 0.0118(6) Uani 1 1 d . . . . .
C2 C 0.3088(2) 0.4908(6) 0.58001(8) 0.0130(7) Uani 1 1 d . . . . .
C4 C 0.31567(18) 0.3063(6) 0.52391(8) 0.0108(6) Uani 1 1 d . . . . .
C8 C 0.2674(2) -0.0285(7) 0.68052(8) 0.0145(7) Uani 1 1 d . . . . .
C3' C 0.43306(19) 0.1487(6) 0.67993(8) 0.0116(6) Uani 1 1 d . . . . .
H3' H 0.444313 -0.002713 0.692148 0.014 Uiso 1 1 calc R U . . .
C6 C 0.38207(19) 0.1279(6) 0.57288(8) 0.0117(6) Uani 1 1 d . . . . .
H6 H 0.413498 0.007410 0.582974 0.014 Uiso 1 1 calc R U . . .
C1' C 0.38854(18) 0.3253(6) 0.62821(7) 0.0107(6) Uani 1 1 d . . . . .
H1' H 0.374922 0.481177 0.637717 0.013 Uiso 1 1 calc R U . . .
C5 C 0.36459(19) 0.1171(6) 0.53952(8) 0.0111(6) Uani 1 1 d . . . . .
C4' C 0.5022(2) 0.2375(6) 0.66171(8) 0.0131(7) Uani 1 1 d . . . . .
H4' H 0.525290 0.379647 0.673294 0.016 Uiso 1 1 calc R U . . .
C20 C 0.4495(2) 0.3719(7) 0.73091(8) 0.0168(7) Uani 1 1 d . . . . .
C5' C 0.5628(2) 0.0468(7) 0.65914(9) 0.0155(7) Uani 1 1 d . . . . .
H5'1 H 0.596977 0.096202 0.642516 0.019 Uiso 1 1 calc R U . . .
H5'2 H 0.593567 0.033444 0.680567 0.019 Uiso 1 1 calc R U . . .
C21 C 0.4204(2) 0.5926(7) 0.74787(8) 0.0173(7) Uani 1 1 d . . . . .
H21A H 0.371071 0.638805 0.736334 0.021 Uiso 1 1 calc R U . . .
H21B H 0.456288 0.724357 0.745352 0.021 Uiso 1 1 calc R U . . .
C2' C 0.36859(19) 0.1193(6) 0.65132(8) 0.0115(6) Uani 1 1 d . . . . .
H2' H 0.372403 -0.037598 0.640205 0.014 Uiso 1 1 calc R U . . .
C11 C 0.1526(2) 0.2480(7) 0.74880(9) 0.0186(8) Uani 1 1 d . . . . .
H11A H 0.143506 0.092858 0.759046 0.022 Uiso 1 1 calc R U . . .
H11B H 0.105901 0.292909 0.735079 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3957(2) -0.0726(7) 0.51751(8) 0.0156(7) Uani 1 1 d . . . . .
H7A H 0.424954 -0.188895 0.531217 0.023 Uiso 1 1 calc R U . . .
H7B H 0.428525 0.002211 0.502456 0.023 Uiso 1 1 calc R U . . .
H7C H 0.353548 -0.152269 0.504788 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1971(2) 0.0438(7) 0.69712(9) 0.0173(7) Uani 1 1 d . . . . .
H9A H 0.173035 -0.099185 0.705607 0.021 Uiso 1 1 calc R U . . .
H9B H 0.160113 0.119707 0.680742 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4102(2) 0.5619(7) 0.78523(9) 0.0174(7) Uani 1 1 d . . . . .
H22A H 0.378025 0.422096 0.788448 0.021 Uiso 1 1 calc R U . . .
H22B H 0.460170 0.535617 0.797622 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0588(2) 0.8666(7) 0.87481(9) 0.0187(7) Uani 1 1 d . . . . .
H16A H 0.109238 0.869227 0.887403 0.022 Uiso 1 1 calc R U . . .
H16B H 0.053804 1.013417 0.861521 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1161(2) 0.6483(7) 0.82644(9) 0.0197(8) Uani 1 1 d . . . . .
H14A H 0.166619 0.639956 0.838896 0.024 Uiso 1 1 calc R U . . .
H14B H 0.113211 0.799436 0.814086 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3580(2) 0.7764(7) 0.83536(9) 0.0182(7) Uani 1 1 d . . . . .
H24A H 0.406933 0.758748 0.848873 0.022 Uiso 1 1 calc R U . . .
H24B H 0.326776 0.635143 0.839087 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2579(2) 1.2186(7) 0.89443(9) 0.0184(7) Uani 1 1 d . . . . .
H27A H 0.210051 1.237100 0.880130 0.022 Uiso 1 1 calc R U . . .
H27B H 0.289605 1.359686 0.891291 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3166(2) 1.0026(7) 0.84664(9) 0.0183(7) Uani 1 1 d . . . . .
H25A H 0.268223 1.021403 0.832765 0.022 Uiso 1 1 calc R U . . .
H25B H 0.348308 1.143166 0.843122 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3727(2) 0.7880(7) 0.79839(9) 0.0171(7) Uani 1 1 d . . . . .
H23A H 0.405676 0.925766 0.795066 0.021 Uiso 1 1 calc R U . . .
H23B H 0.323812 0.815208 0.785165 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2182(2) 0.2213(7) 0.72637(9) 0.0184(7) Uani 1 1 d . . . . .
H10A H 0.263961 0.163345 0.739648 0.022 Uiso 1 1 calc R U . . .
H10B H 0.230043 0.378319 0.717328 0.022 Uiso 1 1 calc R U . . .
C17 C -0.0031(2) 0.8664(7) 0.89942(9) 0.0191(7) Uani 1 1 d . . . . .
H17A H -0.053619 0.863614 0.886930 0.023 Uiso 1 1 calc R U . . .
H17B H 0.002046 0.720607 0.912920 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2999(2) 0.9942(7) 0.88357(9) 0.0184(7) Uani 1 1 d . . . . .
H26A H 0.268787 0.852668 0.887192 0.022 Uiso 1 1 calc R U . . .
H26B H 0.348384 0.977819 0.897503 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1689(2) 0.4369(7) 0.77649(9) 0.0206(8) Uani 1 1 d . . . . .
H12A H 0.219047 0.404284 0.788376 0.025 Uiso 1 1 calc R U . . .
H12B H 0.171113 0.595637 0.766322 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1080(2) 0.4388(7) 0.80153(9) 0.0182(8) Uani 1 1 d . . . . .
H13A H 0.111085 0.287879 0.813944 0.022 Uiso 1 1 calc R U . . .
H13B H 0.057257 0.446690 0.789252 0.022 Uiso 1 1 calc R U . . .
C29 C 0.1941(2) 1.4265(7) 0.94159(9) 0.0208(8) Uani 1 1 d . . . . .
H29A H 0.147637 1.443419 0.926342 0.025 Uiso 1 1 calc R U . . .
H29B H 0.225034 1.570797 0.939596 0.025 Uiso 1 1 calc R U . . .
C15 C 0.0547(2) 0.6483(7) 0.85102(9) 0.0196(8) Uani 1 1 d . . . . .
H15A H 0.059859 0.501573 0.864318 0.024 Uiso 1 1 calc R U . . .
H15B H 0.004243 0.645488 0.838484 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0021(2) 1.0849(8) 0.92248(10) 0.0230(8) Uani 1 1 d . . . . .
H18A H -0.004961 1.230263 0.908974 0.028 Uiso 1 1 calc R U . . .
H18B H 0.053442 1.091177 0.934239 0.028 Uiso 1 1 calc R U . . .
C2S C 0.6647(2) 0.6011(8) 0.60106(10) 0.0233(8) Uani 1 1 d . . . . .
H2S1 H 0.687777 0.744253 0.611166 0.035 Uiso 1 1 calc R U . . .
H2S2 H 0.704204 0.500585 0.593096 0.035 Uiso 1 1 calc R U . . .
H2S3 H 0.638505 0.513873 0.617411 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1711(2) 1.4089(7) 0.97749(9) 0.0218(8) Uani 1 1 d . . . . .
H30A H 0.146632 1.253719 0.980464 0.026 Uiso 1 1 calc R U . . .
H30B H 0.217384 1.416287 0.993001 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2394(2) 1.2085(7) 0.93102(9) 0.0192(7) Uani 1 1 d . . . . .
H28A H 0.209853 1.063101 0.934392 0.023 Uiso 1 1 calc R U . . .
H28B H 0.287437 1.197682 0.945356 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1162(3) 1.6097(8) 0.98594(10) 0.0282(9) Uani 1 1 d . . . . .
H31A H 0.140565 1.763739 0.983562 0.042 Uiso 1 1 calc R U . . .
H31B H 0.103435 1.590676 1.008647 0.042 Uiso 1 1 calc R U . . .
H31C H 0.069820 1.601407 0.970947 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0576(3) 1.0824(9) 0.94825(11) 0.0296(10) Uani 1 1 d . . . . .
H19A H -0.108557 1.070936 0.936845 0.044 Uiso 1 1 calc R U . . .
H19B H -0.053410 1.228777 0.961193 0.044 Uiso 1 1 calc R U . . .
H19C H -0.048389 0.945954 0.962905 0.044 Uiso 1 1 calc R U . . .
C1S C 0.5627(2) 0.3874(9) 0.55579(11) 0.0292(10) Uani 1 1 d . . . . .
H1S1 H 0.541458 0.314807 0.574718 0.044 Uiso 1 1 calc R U . . .
H1S2 H 0.604620 0.290223 0.549336 0.044 Uiso 1 1 calc R U . . .
H1S3 H 0.523296 0.398142 0.537370 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1S 1.508(3) . ?
S1 C2S 1.778(4) . ?
S1 C1S 1.785(5) . ?
O4 C4 1.230(4) . ?
O3' C20 1.351(4) . ?
O3' C3' 1.440(4) . ?
O4' C1' 1.422(4) . ?
O4' C4' 1.453(4) . ?
O2' C8 1.363(4) . ?
O2' C2' 1.431(4) . ?
O2 C2 1.223(4) . ?
O5' C5' 1.418(5) . ?
O5' H5' 0.8200 . ?
O8 C8 1.195(5) . ?
O20 C20 1.201(5) . ?
N3 C2 1.380(4) . ?
N3 C4 1.383(4) . ?
N3 H3 0.8600 . ?
N1 C2 1.379(4) . ?
N1 C6 1.383(4) . ?
N1 C1' 1.467(4) . ?
C4 C5 1.453(5) . ?
C8 C9 1.497(5) . ?
C3' C2' 1.535(4) . ?
C3' C4' 1.541(5) . ?
C3' H3' 0.9800 . ?
C6 C5 1.342(4) . ?
C6 H6 0.9300 . ?
C1' C2' 1.527(5) . ?
C1' H1' 0.9800 . ?
C5 C7 1.502(5) . ?
C4' C5' 1.501(5) . ?
C4' H4' 0.9800 . ?
C20 C21 1.506(5) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C21 C22 1.531(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C2' H2' 0.9800 . ?
C11 C10 1.519(5) . ?
C11 C12 1.530(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C10 1.546(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 C23 1.526(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 C17 1.523(5) . ?
C16 C15 1.535(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 C15 1.515(5) . ?
C14 C13 1.526(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C24 C23 1.525(5) . ?
C24 C25 1.531(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 C26 1.524(5) . ?
C27 C28 1.528(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25 C26 1.532(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C17 C18 1.518(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C29 C28 1.521(5) . ?
C29 C30 1.528(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 C19 1.528(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1S S1 C2S 105.76(17) . . ?
O1S S1 C1S 106.4(2) . . ?
C2S S1 C1S 98.0(2) . . ?
C20 O3' C3' 116.9(3) . . ?
C1' O4' C4' 108.5(2) . . ?
C8 O2' C2' 114.2(3) . . ?
C5' O5' H5' 109.5 . . ?
C2 N3 C4 127.5(3) . . ?
C2 N3 H3 116.3 . . ?
C4 N3 H3 116.3 . . ?
C2 N1 C6 121.4(3) . . ?
C2 N1 C1' 118.6(3) . . ?
C6 N1 C1' 119.4(3) . . ?
O2 C2 N1 124.0(3) . . ?
O2 C2 N3 121.8(3) . . ?
N1 C2 N3 114.2(3) . . ?
O4 C4 N3 119.6(3) . . ?
O4 C4 C5 125.2(3) . . ?
N3 C4 C5 115.1(3) . . ?
O8 C8 O2' 122.7(3) . . ?
O8 C8 C9 125.8(4) . . ?
O2' C8 C9 111.4(3) . . ?
O3' C3' C2' 105.8(3) . . ?
O3' C3' C4' 110.3(3) . . ?
C2' C3' C4' 103.2(3) . . ?
O3' C3' H3' 112.3 . . ?
C2' C3' H3' 112.3 . . ?
C4' C3' H3' 112.3 . . ?
C5 C6 N1 123.9(3) . . ?
C5 C6 H6 118.1 . . ?
N1 C6 H6 118.1 . . ?
O4' C1' N1 106.8(3) . . ?
O4' C1' C2' 102.9(2) . . ?
N1 C1' C2' 116.2(3) . . ?
O4' C1' H1' 110.2 . . ?
N1 C1' H1' 110.2 . . ?
C2' C1' H1' 110.2 . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C7 123.6(3) . . ?
C4 C5 C7 118.6(3) . . ?
O4' C4' C5' 109.3(3) . . ?
O4' C4' C3' 105.7(3) . . ?
C5' C4' C3' 113.0(3) . . ?
O4' C4' H4' 109.6 . . ?
C5' C4' H4' 109.6 . . ?
C3' C4' H4' 109.6 . . ?
O20 C20 O3' 123.5(3) . . ?
O20 C20 C21 126.8(3) . . ?
O3' C20 C21 109.7(3) . . ?
O5' C5' C4' 112.7(3) . . ?
O5' C5' H5'1 109.0 . . ?
C4' C5' H5'1 109.0 . . ?
O5' C5' H5'2 109.0 . . ?
C4' C5' H5'2 109.0 . . ?
H5'1 C5' H5'2 107.8 . . ?
C20 C21 C22 115.1(3) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
O2' C2' C1' 109.7(3) . . ?
O2' C2' C3' 113.4(3) . . ?
C1' C2' C3' 100.5(3) . . ?
O2' C2' H2' 110.9 . . ?
C1' C2' H2' 110.9 . . ?
C3' C2' H2' 110.9 . . ?
C10 C11 C12 113.3(3) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 C10 111.0(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C23 C22 C21 109.7(3) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C17 C16 C15 113.9(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C15 C14 C13 113.3(3) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C23 C24 C25 112.1(3) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C27 C28 113.0(3) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C24 C25 C26 113.2(3) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C24 C23 C22 114.5(3) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C11 C10 C9 111.7(3) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C18 C17 C16 112.7(3) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C27 C26 C25 112.8(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C13 C12 C11 112.8(3) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 114.0(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
C28 C29 C30 113.4(3) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C14 C15 C16 114.0(3) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C18 C19 113.4(4) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
S1 C2S H2S1 109.5 . . ?
S1 C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1 C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C31 C30 C29 112.6(3) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C28 C27 113.4(3) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C1S H1S1 109.5 . . ?
S1 C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1 C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_7b
_database_code_depnum_ccdc_archive 'CCDC 1829541'
loop_
_audit_author_name
_audit_author_address
'Nuthanakanti Ashok '
;IISER PUNE
India
;
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        nucleolipid
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H73 N3 O9'
_chemical_formula_weight         752.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.4881(14)
_cell_length_b                   5.3392(3)
_cell_length_c                   38.114(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.648(3)
_cell_angle_gamma                90
_cell_volume                     4266.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      72.85

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1648.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   'MULTI-SCAN ABSORPTION CORRECTION'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18271
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         72.851
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.864
_reflns_number_total             8551
_reflns_number_gt                5954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_max     0.746
_reflns_Friedel_fraction_full    0.782

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7217
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2516
_refine_ls_wR_factor_gt          0.2435
_refine_ls_goodness_of_fit_ref   1.648
_refine_ls_restrained_S_all      1.648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4' O 0.12612(19) 0.6691(9) 0.62217(11) 0.0263(11) Uani 1 1 d . . . . .
O5' O 0.0680(2) 1.0889(10) 0.64895(12) 0.0309(11) Uani 1 1 d . . . . .
H5' H 0.0343 1.1573 0.6397 0.046 Uiso 1 1 calc R U . . .
O2' O 0.27556(19) 0.9187(10) 0.66917(11) 0.0266(10) Uani 1 1 d . . . . .
O3' O 0.21380(19) 0.5741(9) 0.69803(11) 0.0253(10) Uani 1 1 d . . . . .
O22 O 0.2567(2) 0.8099(10) 0.74622(12) 0.0323(11) Uani 1 1 d . . . . .
O6 O 0.2841(2) 1.2545(11) 0.63489(13) 0.0375(13) Uani 1 1 d . . . . .
O4 O 0.1844(2) 1.3138(11) 0.50025(11) 0.0322(12) Uani 1 1 d . . . . .
O2 O 0.2665(2) 0.6771(11) 0.57489(12) 0.0378(13) Uani 1 1 d . . . . .
O1S O 0.9518(2) 1.2511(11) 0.61403(14) 0.0429(14) Uani 1 1 d . . . . .
N3 N 0.2221(2) 0.9886(11) 0.53706(13) 0.0240(12) Uani 1 1 d . . . . .
H3 H 0.2464 0.9490 0.5227 0.029 Uiso 1 1 calc R U . . .
N1 N 0.1846(2) 0.9032(12) 0.58867(13) 0.0247(12) Uani 1 1 d . . . . .
N1S N 0.9134(2) 0.9425(13) 0.57422(15) 0.0312(14) Uani 1 1 d . . . . .
C4' C 0.1144(3) 0.6811(13) 0.65806(16) 0.0240(14) Uani 1 1 d . . . . .
H4' H 0.1066 0.5113 0.6658 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1821(3) 1.1914(14) 0.52709(15) 0.0259(16) Uani 1 1 d . . . . .
C8 C 0.3089(3) 1.0955(14) 0.65594(16) 0.0243(14) Uani 1 1 d . . . . .
C2 C 0.2275(3) 0.8422(14) 0.56768(16) 0.0245(15) Uani 1 1 d . . . . .
C22 C 0.2560(3) 0.6185(14) 0.72959(16) 0.0254(14) Uani 1 1 d . . . . .
C3' C 0.1757(3) 0.7812(14) 0.68235(16) 0.0250(14) Uani 1 1 d . . . . .
H3' H 0.1662 0.8934 0.7009 0.030 Uiso 1 1 calc R U . . .
C3S C 0.9112(3) 1.0934(16) 0.60154(18) 0.0330(16) Uani 1 1 d . . . . .
H3S H 0.8762 1.0789 0.6121 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3795(3) 1.0717(14) 0.66970(17) 0.0279(15) Uani 1 1 d . . . . .
H9A H 0.3955 1.2321 0.6798 0.033 Uiso 1 1 calc R U . . .
H9B H 0.3986 1.0408 0.6493 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4035(3) 0.8708(14) 0.69777(17) 0.0270(15) Uani 1 1 d . . . . .
H10A H 0.3928 0.7067 0.6872 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3824 0.8898 0.7177 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1372(3) 1.2381(13) 0.54985(15) 0.0227(14) Uani 1 1 d . . . . .
C7 C 0.0888(3) 1.4432(14) 0.53925(16) 0.0274(15) Uani 1 1 d . . . . .
H7A H 0.0652 1.4641 0.5577 0.041 Uiso 1 1 calc R U . . .
H7B H 0.0602 1.3997 0.5170 0.041 Uiso 1 1 calc R U . . .
H7C H 0.1103 1.5968 0.5362 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4947(3) 0.0726(15) 0.82864(16) 0.0298(15) Uani 1 1 d . . . . .
H27A H 0.5187 0.0861 0.8099 0.036 Uiso 1 1 calc R U . . .
H27B H 0.4767 -0.0946 0.8275 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3008(3) 0.4052(14) 0.73976(16) 0.0264(14) Uani 1 1 d . . . . .
H23A H 0.3272 0.3909 0.7222 0.032 Uiso 1 1 calc R U . . .
H23B H 0.2764 0.2516 0.7389 0.032 Uiso 1 1 calc R U . . .
C2' C 0.2077(3) 0.9221(14) 0.65617(15) 0.0238(13) Uani 1 1 d . . . . .
H2' H 0.1915 1.0937 0.6522 0.029 Uiso 1 1 calc R U . . .
C5' C 0.0561(3) 0.8381(14) 0.65762(17) 0.0268(15) Uani 1 1 d . . . . .
H5'1 H 0.0203 0.7722 0.6400 0.032 Uiso 1 1 calc R U . . .
H5'2 H 0.0453 0.8321 0.6810 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3957(3) 0.2336(14) 0.78498(16) 0.0276(15) Uani 1 1 d . . . . .
H25A H 0.4203 0.2401 0.7665 0.033 Uiso 1 1 calc R U . . .
H25B H 0.3757 0.0699 0.7838 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5747(3) 0.7306(15) 0.75459(18) 0.0303(16) Uani 1 1 d . . . . .
H13A H 0.5962 0.7203 0.7347 0.036 Uiso 1 1 calc R U . . .
H13B H 0.5823 0.8967 0.7650 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3437(3) 0.4326(16) 0.77697(17) 0.0305(15) Uani 1 1 d . . . . .
H24A H 0.3179 0.4221 0.7948 0.037 Uiso 1 1 calc R U . . .
H24B H 0.3635 0.5969 0.7790 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7047(3) 0.3895(16) 0.82686(17) 0.0320(16) Uani 1 1 d . . . . .
H16A H 0.6985 0.2254 0.8157 0.038 Uiso 1 1 calc R U . . .
H16B H 0.6827 0.3910 0.8466 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4407(3) 0.2636(15) 0.82158(16) 0.0293(15) Uani 1 1 d . . . . .
H26A H 0.4164 0.2477 0.8401 0.035 Uiso 1 1 calc R U . . .
H26B H 0.4589 0.4306 0.8233 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5028(3) 0.6964(13) 0.73991(16) 0.0265(15) Uani 1 1 d . . . . .
H12A H 0.4949 0.5303 0.7296 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4810 0.7086 0.7596 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6041(3) 0.5371(14) 0.78306(17) 0.0286(15) Uani 1 1 d . . . . .
H14A H 0.5807 0.5386 0.8021 0.034 Uiso 1 1 calc R U . . .
H14B H 0.5995 0.3718 0.7722 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7755(3) 0.4295(15) 0.84199(17) 0.0299(15) Uani 1 1 d . . . . .
H17A H 0.7819 0.5955 0.8525 0.036 Uiso 1 1 calc R U . . .
H17B H 0.7978 0.4221 0.8225 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7424(3) -0.1722(16) 0.95211(16) 0.0325(16) Uani 1 1 d . . . . .
H32A H 0.7569 -0.0004 0.9516 0.039 Uiso 1 1 calc R U . . .
H32B H 0.7206 -0.1873 0.9718 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8761(3) 0.2698(15) 0.88485(17) 0.0321(16) Uani 1 1 d . . . . .
H19A H 0.8977 0.2485 0.8652 0.038 Uiso 1 1 calc R U . . .
H19B H 0.8842 0.4393 0.8939 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6950(3) -0.2277(15) 0.91683(17) 0.0311(16) Uani 1 1 d . . . . .
H31A H 0.7172 -0.2243 0.8973 0.037 Uiso 1 1 calc R U . . .
H31B H 0.6778 -0.3948 0.9179 0.037 Uiso 1 1 calc R U . . .
C1' C 0.1881(3) 0.7627(15) 0.62195(15) 0.0261(15) Uani 1 1 d . . . . .
H1' H 0.2178 0.6224 0.6229 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6744(3) 0.5848(15) 0.79934(17) 0.0276(14) Uani 1 1 d . . . . .
H15A H 0.6975 0.5887 0.7802 0.033 Uiso 1 1 calc R U . . .
H15B H 0.6787 0.7481 0.8108 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1416(3) 1.0972(15) 0.57959(15) 0.0247(14) Uani 1 1 d . . . . .
H6 H 0.1142 1.1323 0.5948 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5401(3) 0.1092(16) 0.86524(16) 0.0312(15) Uani 1 1 d . . . . .
H28A H 0.5579 0.2767 0.8664 0.037 Uiso 1 1 calc R U . . .
H28B H 0.5160 0.0953 0.8839 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4757(3) 0.8889(14) 0.71177(17) 0.0271(15) Uani 1 1 d . . . . .
H11A H 0.4963 0.8703 0.6917 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4859 1.0545 0.7219 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6401(3) -0.0409(15) 0.90895(17) 0.0321(16) Uani 1 1 d . . . . .
H30A H 0.6576 0.1271 0.9097 0.039 Uiso 1 1 calc R U . . .
H30B H 0.6162 -0.0531 0.9277 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8046(3) 0.2373(15) 0.87038(17) 0.0307(16) Uani 1 1 d . . . . .
H18A H 0.7967 0.0710 0.8601 0.037 Uiso 1 1 calc R U . . .
H18B H 0.7832 0.2488 0.8903 0.037 Uiso 1 1 calc R U . . .
C1S C 0.8632(3) 0.7603(16) 0.56154(18) 0.0356(17) Uani 1 1 d . . . . .
H1S1 H 0.8322 0.7689 0.5762 0.053 Uiso 1 1 calc R U . . .
H1S2 H 0.8814 0.5953 0.5630 0.053 Uiso 1 1 calc R U . . .
H1S3 H 0.8430 0.7965 0.5370 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7998(3) -0.3420(17) 0.95944(17) 0.0344(17) Uani 1 1 d . . . . .
H33A H 0.8190 -0.3417 0.9386 0.041 Uiso 1 1 calc R U . . .
H33B H 0.7860 -0.5116 0.9627 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5945(3) -0.0807(15) 0.87250(17) 0.0299(15) Uani 1 1 d . . . . .
H29A H 0.6182 -0.0684 0.8537 0.036 Uiso 1 1 calc R U . . .
H29B H 0.5767 -0.2482 0.8717 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9041(3) 0.0881(17) 0.91450(18) 0.0360(17) Uani 1 1 d . . . . .
H20A H 0.8957 -0.0813 0.9055 0.043 Uiso 1 1 calc R U . . .
H20B H 0.8826 0.1101 0.9342 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8507(3) -0.2656(17) 0.99278(18) 0.0372(18) Uani 1 1 d . . . . .
H34A H 0.8637 -0.0943 0.9898 0.045 Uiso 1 1 calc R U . . .
H34B H 0.8320 -0.2711 1.0137 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9093(3) -0.434(2) 0.9993(2) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.8964 -0.6051 1.0003 0.073 Uiso 1 1 calc R U . . .
H35B H 0.9373 -0.3886 1.0217 0.073 Uiso 1 1 calc R U . . .
H35C H 0.9311 -0.4128 0.9801 0.073 Uiso 1 1 calc R U . . .
C2S C 0.9640(4) 0.963(2) 0.5551(2) 0.055(3) Uani 1 1 d . . . . .
H2S1 H 0.9846 1.1221 0.5602 0.082 Uiso 1 1 calc R U . . .
H2S2 H 0.9466 0.9481 0.5298 0.082 Uiso 1 1 calc R U . . .
H2S3 H 0.9944 0.8311 0.5627 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9757(3) 0.119(2) 0.9289(2) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.9975 0.0946 0.9097 0.073 Uiso 1 1 calc R U . . .
H21B H 0.9903 -0.0023 0.9474 0.073 Uiso 1 1 calc R U . . .
H21C H 0.9844 0.2846 0.9386 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4' C1' 1.424(8) . ?
O4' C4' 1.446(7) . ?
O5' C5' 1.416(9) . ?
O5' H5' 0.8200 . ?
O2' C8 1.347(8) . ?
O2' C2' 1.433(7) . ?
O3' C22 1.359(7) . ?
O3' C3' 1.427(8) . ?
O22 C22 1.201(9) . ?
O6 C8 1.209(8) . ?
O4 C4 1.224(8) . ?
O2 C2 1.206(8) . ?
O1S C3S 1.231(9) . ?
N3 C4 1.384(9) . ?
N3 C2 1.389(8) . ?
N3 H3 0.8600 . ?
N1 C6 1.381(9) . ?
N1 C2 1.384(7) . ?
N1 C1' 1.462(8) . ?
N1S C3S 1.326(9) . ?
N1S C2S 1.438(8) . ?
N1S C1S 1.453(9) . ?
C4' C5' 1.503(9) . ?
C4' C3' 1.531(8) . ?
C4' H4' 0.9800 . ?
C4 C5 1.453(8) . ?
C8 C9 1.499(9) . ?
C22 C23 1.488(10) . ?
C3' C2' 1.529(8) . ?
C3' H3' 0.9800 . ?
C3S H3S 0.9300 . ?
C9 C10 1.523(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C6 1.346(9) . ?
C5 C7 1.502(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C27 C26 1.524(10) . ?
C27 C28 1.529(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 C24 1.520(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C2' C1' 1.537(9) . ?
C2' H2' 0.9800 . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C25 C24 1.523(10) . ?
C25 C26 1.522(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C13 C14 1.530(9) . ?
C13 C12 1.536(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C16 C15 1.520(10) . ?
C16 C17 1.521(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C12 C11 1.507(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.523(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C18 1.523(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C32 C33 1.507(10) . ?
C32 C31 1.528(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C19 C20 1.511(10) . ?
C19 C18 1.525(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C31 C30 1.523(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C1' H1' 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C6 H6 0.9300 . ?
C28 C29 1.526(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C30 C29 1.530(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C33 C34 1.538(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C20 C21 1.525(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C34 C35 1.522(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' O4' C4' 110.3(4) . . ?
C5' O5' H5' 109.5 . . ?
C8 O2' C2' 116.4(5) . . ?
C22 O3' C3' 116.5(5) . . ?
C4 N3 C2 127.1(5) . . ?
C4 N3 H3 116.4 . . ?
C2 N3 H3 116.4 . . ?
C6 N1 C2 121.7(5) . . ?
C6 N1 C1' 120.4(5) . . ?
C2 N1 C1' 117.8(6) . . ?
C3S N1S C2S 120.8(7) . . ?
C3S N1S C1S 121.1(6) . . ?
C2S N1S C1S 118.0(6) . . ?
O4' C4' C5' 109.4(5) . . ?
O4' C4' C3' 106.4(5) . . ?
C5' C4' C3' 114.6(6) . . ?
O4' C4' H4' 108.8 . . ?
C5' C4' H4' 108.8 . . ?
C3' C4' H4' 108.8 . . ?
O4 C4 N3 120.7(5) . . ?
O4 C4 C5 124.1(7) . . ?
N3 C4 C5 115.1(6) . . ?
O6 C8 O2' 123.2(6) . . ?
O6 C8 C9 123.8(6) . . ?
O2' C8 C9 113.0(6) . . ?
O2 C2 N1 123.9(6) . . ?
O2 C2 N3 121.9(5) . . ?
N1 C2 N3 114.2(6) . . ?
O22 C22 O3' 123.1(6) . . ?
O22 C22 C23 125.5(6) . . ?
O3' C22 C23 111.4(6) . . ?
O3' C3' C2' 110.8(5) . . ?
O3' C3' C4' 108.8(6) . . ?
C2' C3' C4' 103.2(5) . . ?
O3' C3' H3' 111.3 . . ?
C2' C3' H3' 111.3 . . ?
C4' C3' H3' 111.3 . . ?
O1S C3S N1S 125.1(7) . . ?
O1S C3S H3S 117.4 . . ?
N1S C3S H3S 117.4 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 C11 111.2(5) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C7 123.4(6) . . ?
C4 C5 C7 118.3(6) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C27 C28 112.6(6) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C22 C23 C24 113.3(6) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O2' C2' C3' 109.7(5) . . ?
O2' C2' C1' 110.9(5) . . ?
C3' C2' C1' 101.6(5) . . ?
O2' C2' H2' 111.4 . . ?
C3' C2' H2' 111.4 . . ?
C1' C2' H2' 111.4 . . ?
O5' C5' C4' 109.7(5) . . ?
O5' C5' H5'1 109.7 . . ?
C4' C5' H5'1 109.7 . . ?
O5' C5' H5'2 109.7 . . ?
C4' C5' H5'2 109.7 . . ?
H5'1 C5' H5'2 108.2 . . ?
C24 C25 C26 113.7(6) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C14 C13 C12 113.8(6) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C23 C24 C25 112.8(6) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C15 C16 C17 114.0(6) . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C25 C26 C27 113.5(6) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C11 C12 C13 112.3(6) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C15 C14 C13 113.2(6) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C16 C17 C18 113.3(6) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C33 C32 C31 114.1(6) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C20 C19 C18 113.7(6) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C30 C31 C32 112.7(6) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O4' C1' N1 108.4(5) . . ?
O4' C1' C2' 105.8(5) . . ?
N1 C1' C2' 113.8(6) . . ?
O4' C1' H1' 109.5 . . ?
N1 C1' H1' 109.5 . . ?
C2' C1' H1' 109.5 . . ?
C16 C15 C14 113.8(6) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C5 C6 N1 123.3(5) . . ?
C5 C6 H6 118.3 . . ?
N1 C6 H6 118.3 . . ?
C29 C28 C27 113.0(6) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C12 C11 C10 114.2(6) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C31 C30 C29 113.8(6) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C17 C18 C19 113.8(6) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N1S C1S H1S1 109.5 . . ?
N1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C32 C33 C34 113.4(7) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C28 C29 C30 112.7(6) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C19 C20 C21 113.8(7) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C35 C34 C33 113.0(7) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.082

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
