# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cu_lzz40_0m
_database_code_depnum_ccdc_archive 'CCDC 1975662'
loop_
_audit_author_name
_audit_author_address
'xiaonian li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Ochracine F'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C15 H22 O4), 3(H2 O)'
_chemical_formula_sum            'C30 H50 O11'
_chemical_formula_weight         586.70

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.1285(5)
_cell_length_b                   32.973(3)
_cell_length_c                   7.7602(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.863(3)
_cell_angle_gamma                90
_cell_volume                     1483.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      70.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   0.1987
_exptl_transmission_factor_max   0.5856
_exptl_crystal_size_max          1.140
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            13461
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         70.138
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.874
_reflns_number_total             4805
_reflns_number_gt                4627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.779
_reflns_Friedel_fraction_full    0.802

_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    '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)+(0.0816P)²+2.1251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4805
_refine_ls_number_parameters     404
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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
O1 O 0.6290(6) 0.53430(11) 0.9173(5) 0.0221(8) Uani 1 1 d . . . . .
H2 H 0.700(13) 0.545(2) 1.027(10) 0.033 Uiso 1 1 d . U . . .
O2S O 0.5151(8) 0.83463(15) 0.2356(6) 0.0399(10) Uani 1 1 d D . . . .
H47 H 0.612(10) 0.819(2) 0.222(11) 0.060 Uiso 1 1 d D U . . .
H48 H 0.395(7) 0.827(2) 0.156(8) 0.060 Uiso 1 1 d D U . . .
O2 O 0.4834(7) 0.33690(11) 0.4252(5) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.494(14) 0.339(2) 0.534(11) 0.039 Uiso 1 1 d . U . . .
O3S O 0.8804(9) 0.7885(2) 0.2255(7) 0.0583(16) Uani 1 1 d D . . . .
H49 H 0.947(14) 0.792(3) 0.335(3) 0.087 Uiso 1 1 d D U . . .
H50 H 0.969(14) 0.798(3) 0.175(10) 0.087 Uiso 1 1 d D U . . .
O3 O 0.1660(6) 0.37244(12) 0.2652(5) 0.0260(8) Uani 1 1 d . . . . .
O4 O 0.9085(6) 0.55238(11) 0.8054(5) 0.0223(8) Uani 1 1 d . . . . .
O5 O 0.2007(7) 0.57860(12) 0.1184(5) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.097(13) 0.573(2) 0.011(10) 0.040 Uiso 1 1 d . U . . .
O6 O -0.0989(6) 0.56695(11) 0.2193(5) 0.0221(8) Uani 1 1 d . . . . .
O7 O 0.2838(8) 0.73971(14) 0.8372(5) 0.0367(11) Uani 1 1 d . . . . .
O8 O 0.2279(7) 0.77499(12) 0.5792(5) 0.0262(9) Uani 1 1 d . . . . .
H32 H 0.301(14) 0.793(3) 0.603(10) 0.039 Uiso 1 1 d . U . . .
O9 O 0.9035(7) 0.30768(13) 0.0376(5) 0.0296(9) Uani 1 1 d D . . . .
H45 H 0.852(12) 0.2905(16) 0.091(7) 0.044 Uiso 1 1 d D U . . .
H46 H 0.980(12) 0.3225(18) 0.121(6) 0.044 Uiso 1 1 d D U . . .
C1 C 0.5030(10) 0.37378(18) 0.1713(7) 0.0255(11) Uani 1 1 d . . . . .
H4 H 0.4478 0.3494 0.0950 0.031 Uiso 1 1 calc R U . . .
H1 H 0.6737 0.3734 0.2144 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4159(9) 0.41209(16) 0.0582(6) 0.0188(10) Uani 1 1 d . . . . .
H5 H 0.3284 0.4045 -0.0689 0.023 Uiso 1 1 calc R U . . .
H6 H 0.5484 0.4291 0.0565 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2585(8) 0.43633(15) 0.1422(6) 0.0171(10) Uani 1 1 d . . . . .
C4 C 0.4013(8) 0.44986(16) 0.3407(6) 0.0176(10) Uani 1 1 d . . . . .
C5 C 0.5959(8) 0.47884(17) 0.3316(6) 0.0195(10) Uani 1 1 d . . . . .
H9 H 0.7220 0.4624 0.3136 0.023 Uiso 1 1 calc R U . . .
H10 H 0.5349 0.4965 0.2233 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6958(8) 0.50542(15) 0.4958(6) 0.0180(10) Uani 1 1 d . . . . .
H11 H 0.8329 0.5201 0.5058 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6029(8) 0.50957(15) 0.6283(6) 0.0157(9) Uani 1 1 d . . . . .
C8 C 0.7282(8) 0.53448(15) 0.7893(6) 0.0170(10) Uani 1 1 d . . . . .
C9 C 0.4164(8) 0.37303(16) 0.3315(6) 0.0197(10) Uani 1 1 d . . . . .
C10 C 0.0720(8) 0.40647(16) 0.1509(7) 0.0204(10) Uani 1 1 d . . . . .
H22 H -0.0395 0.4206 0.1980 0.024 Uiso 1 1 calc R U . . .
H21 H -0.0124 0.3967 0.0265 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2500(8) 0.47417(17) 0.4296(6) 0.0196(10) Uani 1 1 d . . . . .
H8 H 0.1837 0.4979 0.3519 0.024 Uiso 1 1 calc R U . . .
H7 H 0.1206 0.4568 0.4351 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3832(8) 0.48907(16) 0.6219(6) 0.0196(10) Uani 1 1 d . . . . .
H13 H 0.2858 0.5083 0.6627 0.023 Uiso 1 1 calc R U . . .
H12 H 0.4182 0.4657 0.7066 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4915(9) 0.41028(16) 0.4540(7) 0.0223(11) Uani 1 1 d . . . . .
H17 H 0.4113 0.4086 0.5474 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7530(10) 0.40815(19) 0.5586(9) 0.0398(16) Uani 1 1 d . . . . .
H14 H 0.7847 0.3850 0.6424 0.060 Uiso 1 1 calc R U . . .
H16 H 0.8024 0.4333 0.6279 0.060 Uiso 1 1 calc R U . . .
H15 H 0.8376 0.4048 0.4719 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1385(9) 0.47073(16) 0.0157(6) 0.0222(11) Uani 1 1 d . . . . .
H18 H 0.0450 0.4595 -0.1019 0.033 Uiso 1 1 calc R U . . .
H19 H 0.2545 0.4892 -0.0025 0.033 Uiso 1 1 calc R U . . .
H20 H 0.0389 0.4856 0.0703 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6099(10) 0.7484(2) 0.7357(10) 0.0398(16) Uani 1 1 d . . . . .
H35 H 0.6521 0.7740 0.8056 0.048 Uiso 1 1 calc R U . . .
H23 H 0.6588 0.7505 0.6264 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7335(9) 0.71252(17) 0.8539(7) 0.0228(11) Uani 1 1 d . . . . .
H34 H 0.8326 0.7225 0.9740 0.027 Uiso 1 1 calc R U . . .
H33 H 0.8326 0.6985 0.7942 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5519(8) 0.68270(16) 0.8794(6) 0.0200(10) Uani 1 1 d . . . . .
C19 C 0.4046(8) 0.66602(15) 0.6880(6) 0.0159(10) Uani 1 1 d . . . . .
C20 C 0.5601(9) 0.64329(18) 0.5983(7) 0.0246(11) Uani 1 1 d . . . . .
H27 H 0.6492 0.6635 0.5544 0.029 Uiso 1 1 calc R U . . .
H26 H 0.6719 0.6266 0.6924 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4360(9) 0.61637(16) 0.4429(7) 0.0211(10) Uani 1 1 d . . . . .
H25 H 0.5175 0.6069 0.3654 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2159(9) 0.60483(15) 0.4065(6) 0.0168(10) Uani 1 1 d . . . . .
C23 C 0.0947(8) 0.58171(15) 0.2421(6) 0.0166(10) Uani 1 1 d . . . . .
C24 C 0.2271(9) 0.63443(17) 0.7066(6) 0.0213(11) Uani 1 1 d . . . . .
H31 H 0.3104 0.6117 0.7836 0.026 Uiso 1 1 calc R U . . .
H28 H 0.1271 0.6472 0.7690 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0761(8) 0.61755(16) 0.5237(6) 0.0190(10) Uani 1 1 d . . . . .
H29 H -0.0115 0.5939 0.5451 0.023 Uiso 1 1 calc R U . . .
H30 H -0.0363 0.6385 0.4591 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3972(9) 0.70793(17) 0.9585(6) 0.0222(11) Uani 1 1 d . . . . .
H40 H 0.2802 0.6901 0.9822 0.027 Uiso 1 1 calc R U . . .
H41 H 0.4918 0.7198 1.0760 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3517(8) 0.74230(15) 0.6788(6) 0.0193(10) Uani 1 1 d . . . . .
C28 C 0.2769(9) 0.70300(16) 0.5708(7) 0.0244(11) Uani 1 1 d . . . . .
H39 H 0.1093 0.6995 0.5546 0.029 Uiso 1 1 calc R U . . .
C29 C 0.294(3) 0.7076(3) 0.3816(10) 0.109(6) Uani 1 1 d . . . . .
H36 H 0.1885 0.7290 0.3161 0.163 Uiso 1 1 calc R U . . .
H38 H 0.2534 0.6820 0.3156 0.163 Uiso 1 1 calc R U . . .
H37 H 0.4527 0.7150 0.3908 0.163 Uiso 1 1 calc R U . . .
C30 C 0.6703(10) 0.65054(17) 1.0177(7) 0.0242(11) Uani 1 1 d . . . . .
H44 H 0.7589 0.6636 1.1324 0.036 Uiso 1 1 calc R U . . .
H43 H 0.7746 0.6347 0.9713 0.036 Uiso 1 1 calc R U . . .
H42 H 0.5541 0.6326 1.0387 0.036 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
O1 C8 1.322(6) . ?
O1 H2 0.90(8) . ?
O2S H47 0.827(15) . ?
O2S H48 0.827(15) . ?
O2 C9 1.387(6) . ?
O2 H3 0.82(8) . ?
O3S H49 0.825(15) . ?
O3S H50 0.822(15) . ?
O3 C10 1.430(6) . ?
O3 C9 1.453(6) . ?
O4 C8 1.223(6) . ?
O5 C23 1.325(6) . ?
O5 H24 0.89(8) . ?
O6 C23 1.241(6) . ?
O7 C27 1.422(6) . ?
O7 C26 1.429(7) . ?
O8 C27 1.398(6) . ?
O8 H32 0.72(8) . ?
O9 H45 0.824(14) . ?
O9 H46 0.825(14) . ?
C1 C9 1.502(7) . ?
C1 C2 1.532(7) . ?
C1 H4 0.9900 . ?
C1 H1 0.9900 . ?
C2 C3 1.550(7) . ?
C2 H5 0.9900 . ?
C2 H6 0.9900 . ?
C3 C15 1.524(7) . ?
C3 C10 1.526(7) . ?
C3 C4 1.571(6) . ?
C4 C11 1.546(7) . ?
C4 C5 1.548(7) . ?
C4 C13 1.571(7) . ?
C5 C6 1.504(7) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C7 1.334(7) . ?
C6 H11 0.9500 . ?
C7 C8 1.485(6) . ?
C7 C12 1.493(7) . ?
C9 C13 1.530(7) . ?
C10 H22 0.9900 . ?
C10 H21 0.9900 . ?
C11 C12 1.532(6) . ?
C11 H8 0.9900 . ?
C11 H7 0.9900 . ?
C12 H13 0.9900 . ?
C12 H12 0.9900 . ?
C13 C14 1.546(7) . ?
C13 H17 1.0000 . ?
C14 H14 0.9800 . ?
C14 H16 0.9800 . ?
C14 H15 0.9800 . ?
C15 H18 0.9800 . ?
C15 H19 0.9800 . ?
C15 H20 0.9800 . ?
C16 C27 1.512(7) . ?
C16 C17 1.539(7) . ?
C16 H35 0.9900 . ?
C16 H23 0.9900 . ?
C17 C18 1.545(7) . ?
C17 H34 0.9900 . ?
C17 H33 0.9900 . ?
C18 C30 1.516(7) . ?
C18 C26 1.531(7) . ?
C18 C19 1.567(6) . ?
C19 C20 1.544(7) . ?
C19 C24 1.546(6) . ?
C19 C28 1.571(7) . ?
C20 C21 1.492(7) . ?
C20 H27 0.9900 . ?
C20 H26 0.9900 . ?
C21 C22 1.341(7) . ?
C21 H25 0.9500 . ?
C22 C23 1.466(7) . ?
C22 C25 1.497(7) . ?
C24 C25 1.527(6) . ?
C24 H31 0.9900 . ?
C24 H28 0.9900 . ?
C25 H29 0.9900 . ?
C25 H30 0.9900 . ?
C26 H40 0.9900 . ?
C26 H41 0.9900 . ?
C27 C28 1.531(7) . ?
C28 C29 1.514(9) . ?
C28 H39 1.0000 . ?
C29 H36 0.9800 . ?
C29 H38 0.9800 . ?
C29 H37 0.9800 . ?
C30 H44 0.9800 . ?
C30 H43 0.9800 . ?
C30 H42 0.9800 . ?

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
C8 O1 H2 121(5) . . ?
H47 O2S H48 103(3) . . ?
C9 O2 H3 113(5) . . ?
H49 O3S H50 105(4) . . ?
C10 O3 C9 112.1(4) . . ?
C23 O5 H24 109(5) . . ?
C27 O7 C26 113.4(4) . . ?
C27 O8 H32 107(7) . . ?
H45 O9 H46 103(3) . . ?
C9 C1 C2 109.7(4) . . ?
C9 C1 H4 109.7 . . ?
C2 C1 H4 109.7 . . ?
C9 C1 H1 109.7 . . ?
C2 C1 H1 109.7 . . ?
H4 C1 H1 108.2 . . ?
C1 C2 C3 109.5(4) . . ?
C1 C2 H5 109.8 . . ?
C3 C2 H5 109.8 . . ?
C1 C2 H6 109.8 . . ?
C3 C2 H6 109.8 . . ?
H5 C2 H6 108.2 . . ?
C15 C3 C10 107.2(4) . . ?
C15 C3 C2 110.5(4) . . ?
C10 C3 C2 105.2(4) . . ?
C15 C3 C4 114.8(4) . . ?
C10 C3 C4 109.1(4) . . ?
C2 C3 C4 109.5(4) . . ?
C11 C4 C5 106.4(4) . . ?
C11 C4 C13 109.5(4) . . ?
C5 C4 C13 113.7(4) . . ?
C11 C4 C3 111.1(4) . . ?
C5 C4 C3 108.9(4) . . ?
C13 C4 C3 107.3(4) . . ?
C6 C5 C4 115.4(4) . . ?
C6 C5 H9 108.4 . . ?
C4 C5 H9 108.4 . . ?
C6 C5 H10 108.4 . . ?
C4 C5 H10 108.4 . . ?
H9 C5 H10 107.5 . . ?
C7 C6 C5 123.7(4) . . ?
C7 C6 H11 118.2 . . ?
C5 C6 H11 118.2 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C12 122.2(4) . . ?
C8 C7 C12 119.6(4) . . ?
O4 C8 O1 123.1(4) . . ?
O4 C8 C7 123.9(4) . . ?
O1 C8 C7 113.0(4) . . ?
O2 C9 O3 105.9(4) . . ?
O2 C9 C1 108.9(4) . . ?
O3 C9 C1 108.8(4) . . ?
O2 C9 C13 112.7(4) . . ?
O3 C9 C13 107.6(4) . . ?
C1 C9 C13 112.7(4) . . ?
O3 C10 C3 112.1(4) . . ?
O3 C10 H22 109.2 . . ?
C3 C10 H22 109.2 . . ?
O3 C10 H21 109.2 . . ?
C3 C10 H21 109.2 . . ?
H22 C10 H21 107.9 . . ?
C12 C11 C4 113.2(4) . . ?
C12 C11 H8 108.9 . . ?
C4 C11 H8 108.9 . . ?
C12 C11 H7 108.9 . . ?
C4 C11 H7 108.9 . . ?
H8 C11 H7 107.8 . . ?
C7 C12 C11 111.6(4) . . ?
C7 C12 H13 109.3 . . ?
C11 C12 H13 109.3 . . ?
C7 C12 H12 109.3 . . ?
C11 C12 H12 109.3 . . ?
H13 C12 H12 108.0 . . ?
C9 C13 C14 110.0(5) . . ?
C9 C13 C4 109.8(4) . . ?
C14 C13 C4 116.7(5) . . ?
C9 C13 H17 106.6 . . ?
C14 C13 H17 106.6 . . ?
C4 C13 H17 106.6 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H16 109.5 . . ?
H14 C14 H16 109.5 . . ?
C13 C14 H15 109.5 . . ?
H14 C14 H15 109.5 . . ?
H16 C14 H15 109.5 . . ?
C3 C15 H18 109.5 . . ?
C3 C15 H19 109.5 . . ?
H18 C15 H19 109.5 . . ?
C3 C15 H20 109.5 . . ?
H18 C15 H20 109.5 . . ?
H19 C15 H20 109.5 . . ?
C27 C16 C17 109.8(5) . . ?
C27 C16 H35 109.7 . . ?
C17 C16 H35 109.7 . . ?
C27 C16 H23 109.7 . . ?
C17 C16 H23 109.7 . . ?
H35 C16 H23 108.2 . . ?
C16 C17 C18 109.3(4) . . ?
C16 C17 H34 109.8 . . ?
C18 C17 H34 109.8 . . ?
C16 C17 H33 109.8 . . ?
C18 C17 H33 109.8 . . ?
H34 C17 H33 108.3 . . ?
C30 C18 C26 108.2(4) . . ?
C30 C18 C17 109.6(4) . . ?
C26 C18 C17 105.7(4) . . ?
C30 C18 C19 115.0(4) . . ?
C26 C18 C19 109.2(4) . . ?
C17 C18 C19 108.7(4) . . ?
C20 C19 C24 105.7(4) . . ?
C20 C19 C18 110.3(4) . . ?
C24 C19 C18 110.8(4) . . ?
C20 C19 C28 112.4(4) . . ?
C24 C19 C28 110.1(4) . . ?
C18 C19 C28 107.6(4) . . ?
C21 C20 C19 115.2(4) . . ?
C21 C20 H27 108.5 . . ?
C19 C20 H27 108.5 . . ?
C21 C20 H26 108.5 . . ?
C19 C20 H26 108.5 . . ?
H27 C20 H26 107.5 . . ?
C22 C21 C20 123.6(5) . . ?
C22 C21 H25 118.2 . . ?
C20 C21 H25 118.2 . . ?
C21 C22 C23 121.5(5) . . ?
C21 C22 C25 121.8(4) . . ?
C23 C22 C25 116.5(4) . . ?
O6 C23 O5 122.5(4) . . ?
O6 C23 C22 121.3(4) . . ?
O5 C23 C22 116.2(4) . . ?
C25 C24 C19 113.1(4) . . ?
C25 C24 H31 109.0 . . ?
C19 C24 H31 109.0 . . ?
C25 C24 H28 109.0 . . ?
C19 C24 H28 109.0 . . ?
H31 C24 H28 107.8 . . ?
C22 C25 C24 111.9(4) . . ?
C22 C25 H29 109.2 . . ?
C24 C25 H29 109.2 . . ?
C22 C25 H30 109.2 . . ?
C24 C25 H30 109.2 . . ?
H29 C25 H30 107.9 . . ?
O7 C26 C18 111.5(4) . . ?
O7 C26 H40 109.3 . . ?
C18 C26 H40 109.3 . . ?
O7 C26 H41 109.3 . . ?
C18 C26 H41 109.3 . . ?
H40 C26 H41 108.0 . . ?
O8 C27 O7 105.4(4) . . ?
O8 C27 C16 112.8(4) . . ?
O7 C27 C16 109.0(5) . . ?
O8 C27 C28 109.7(4) . . ?
O7 C27 C28 107.6(4) . . ?
C16 C27 C28 111.9(5) . . ?
C29 C28 C27 110.0(5) . . ?
C29 C28 C19 117.5(6) . . ?
C27 C28 C19 109.6(4) . . ?
C29 C28 H39 106.3 . . ?
C27 C28 H39 106.3 . . ?
C19 C28 H39 106.3 . . ?
C28 C29 H36 109.5 . . ?
C28 C29 H38 109.5 . . ?
H36 C29 H38 109.5 . . ?
C28 C29 H37 109.5 . . ?
H36 C29 H37 109.5 . . ?
H38 C29 H37 109.5 . . ?
C18 C30 H44 109.5 . . ?
C18 C30 H43 109.5 . . ?
H44 C30 H43 109.5 . . ?
C18 C30 H42 109.5 . . ?
H44 C30 H42 109.5 . . ?
H43 C30 H42 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 -2.5(6) . . . . ?
C1 C2 C3 C15 -170.8(4) . . . . ?
C1 C2 C3 C10 -55.3(5) . . . . ?
C1 C2 C3 C4 61.8(5) . . . . ?
C15 C3 C4 C11 55.1(6) . . . . ?
C10 C3 C4 C11 -65.3(5) . . . . ?
C2 C3 C4 C11 -180.0(4) . . . . ?
C15 C3 C4 C5 -61.7(5) . . . . ?
C10 C3 C4 C5 177.9(4) . . . . ?
C2 C3 C4 C5 63.2(5) . . . . ?
C15 C3 C4 C13 174.8(4) . . . . ?
C10 C3 C4 C13 54.4(5) . . . . ?
C2 C3 C4 C13 -60.3(5) . . . . ?
C11 C4 C5 C6 40.1(5) . . . . ?
C13 C4 C5 C6 -80.5(5) . . . . ?
C3 C4 C5 C6 160.0(4) . . . . ?
C4 C5 C6 C7 -11.0(7) . . . . ?
C5 C6 C7 C8 175.7(4) . . . . ?
C5 C6 C7 C12 -2.3(8) . . . . ?
C6 C7 C8 O4 2.1(7) . . . . ?
C12 C7 C8 O4 -179.8(5) . . . . ?
C6 C7 C8 O1 -175.7(4) . . . . ?
C12 C7 C8 O1 2.4(6) . . . . ?
C10 O3 C9 O2 -174.7(4) . . . . ?
C10 O3 C9 C1 -57.7(5) . . . . ?
C10 O3 C9 C13 64.6(5) . . . . ?
C2 C1 C9 O2 175.9(4) . . . . ?
C2 C1 C9 O3 60.9(6) . . . . ?
C2 C1 C9 C13 -58.3(5) . . . . ?
C9 O3 C10 C3 -5.0(5) . . . . ?
C15 C3 C10 O3 179.4(4) . . . . ?
C2 C3 C10 O3 61.7(5) . . . . ?
C4 C3 C10 O3 -55.7(5) . . . . ?
C5 C4 C11 C12 -60.1(5) . . . . ?
C13 C4 C11 C12 63.2(5) . . . . ?
C3 C4 C11 C12 -178.5(4) . . . . ?
C6 C7 C12 C11 -16.4(7) . . . . ?
C8 C7 C12 C11 165.5(4) . . . . ?
C4 C11 C12 C7 49.1(6) . . . . ?
O2 C9 C13 C14 52.6(6) . . . . ?
O3 C9 C13 C14 168.9(4) . . . . ?
C1 C9 C13 C14 -71.2(6) . . . . ?
O2 C9 C13 C4 -177.7(4) . . . . ?
O3 C9 C13 C4 -61.4(5) . . . . ?
C1 C9 C13 C4 58.5(5) . . . . ?
C11 C4 C13 C9 122.5(4) . . . . ?
C5 C4 C13 C9 -118.6(5) . . . . ?
C3 C4 C13 C9 1.8(5) . . . . ?
C11 C4 C13 C14 -111.5(5) . . . . ?
C5 C4 C13 C14 7.4(6) . . . . ?
C3 C4 C13 C14 127.8(5) . . . . ?
C27 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 C30 -171.7(5) . . . . ?
C16 C17 C18 C26 -55.3(6) . . . . ?
C16 C17 C18 C19 61.8(6) . . . . ?
C30 C18 C19 C20 -62.6(6) . . . . ?
C26 C18 C19 C20 175.5(4) . . . . ?
C17 C18 C19 C20 60.7(6) . . . . ?
C30 C18 C19 C24 54.1(6) . . . . ?
C26 C18 C19 C24 -67.8(5) . . . . ?
C17 C18 C19 C24 177.4(4) . . . . ?
C30 C18 C19 C28 174.5(4) . . . . ?
C26 C18 C19 C28 52.6(5) . . . . ?
C17 C18 C19 C28 -62.2(5) . . . . ?
C24 C19 C20 C21 43.6(6) . . . . ?
C18 C19 C20 C21 163.5(5) . . . . ?
C28 C19 C20 C21 -76.4(6) . . . . ?
C19 C20 C21 C22 -14.7(8) . . . . ?
C20 C21 C22 C23 173.8(5) . . . . ?
C20 C21 C22 C25 -1.4(8) . . . . ?
C21 C22 C23 O6 171.3(5) . . . . ?
C25 C22 C23 O6 -13.2(7) . . . . ?
C21 C22 C23 O5 -10.5(7) . . . . ?
C25 C22 C23 O5 164.9(4) . . . . ?
C20 C19 C24 C25 -61.3(5) . . . . ?
C18 C19 C24 C25 179.2(4) . . . . ?
C28 C19 C24 C25 60.2(6) . . . . ?
C21 C22 C25 C24 -15.0(7) . . . . ?
C23 C22 C25 C24 169.6(4) . . . . ?
C19 C24 C25 C22 47.9(6) . . . . ?
C27 O7 C26 C18 -4.0(6) . . . . ?
C30 C18 C26 O7 178.5(4) . . . . ?
C17 C18 C26 O7 61.1(5) . . . . ?
C19 C18 C26 O7 -55.7(6) . . . . ?
C26 O7 C27 O8 -179.1(4) . . . . ?
C26 O7 C27 C16 -57.7(6) . . . . ?
C26 O7 C27 C28 63.9(6) . . . . ?
C17 C16 C27 O8 176.6(5) . . . . ?
C17 C16 C27 O7 59.9(7) . . . . ?
C17 C16 C27 C28 -59.1(7) . . . . ?
O8 C27 C28 C29 52.9(8) . . . . ?
O7 C27 C28 C29 167.1(7) . . . . ?
C16 C27 C28 C29 -73.1(8) . . . . ?
O8 C27 C28 C19 -176.4(4) . . . . ?
O7 C27 C28 C19 -62.2(5) . . . . ?
C16 C27 C28 C19 57.5(6) . . . . ?
C20 C19 C28 C29 8.4(9) . . . . ?
C24 C19 C28 C29 -109.1(8) . . . . ?
C18 C19 C28 C29 130.0(8) . . . . ?
C20 C19 C28 C27 -118.1(5) . . . . ?
C24 C19 C28 C27 124.4(4) . . . . ?
C18 C19 C28 C27 3.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O3S H50 O9 0.822(15) 2.07(4) 2.841(7) 156(8) 2_755
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O3S H50 O9 0.822(15) 2.07(4) 2.841(7) 156(8) 2_755
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O3S H50 O9 0.822(15) 2.07(4) 2.841(7) 156(8) 2_755
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O3S H50 O9 0.822(15) 2.07(4) 2.841(7) 156(8) 2_755
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655
O1 H2 O6 0.90(8) 1.75(8) 2.628(5) 165(7) 1_656
O2S H47 O3S 0.827(15) 1.91(2) 2.728(7) 168(7) .
O2S H48 O9 0.827(15) 2.063(16) 2.889(6) 178(9) 2_655
O2 H3 O2S 0.82(8) 1.82(8) 2.631(6) 170(8) 2_646
O3S H49 O8 0.825(15) 2.18(6) 2.914(6) 148(11) 1_655
O3S H50 O9 0.822(15) 2.07(4) 2.841(7) 156(8) 2_755
O5 H24 O4 0.89(8) 1.77(8) 2.654(5) 169(7) 1_454
O8 H32 O2 0.72(8) 2.03(8) 2.709(6) 158(8) 2_656
O9 H45 O7 0.824(14) 2.03(2) 2.830(6) 165(6) 2_646
O9 H46 O3 0.825(14) 2.11(2) 2.903(5) 162(6) 1_655

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.081

