# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_mjr17084_0m
_database_code_depnum_ccdc_archive 'CCDC 1959096'
loop_
_audit_author_name
_audit_author_address
'stewartiacid A'
;Fudan university
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 O6'
_chemical_formula_sum            'C30 H46 O6'
_chemical_formula_weight         502.67
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2747(19)
_cell_length_b                   6.4197(9)
_cell_length_c                   14.897(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.303(9)
_cell_angle_gamma                90
_cell_volume                     1316.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7920
_cell_measurement_temperature    170
_cell_measurement_theta_max      54.877
_cell_measurement_theta_min      2.793
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1796 before and 0.1119 after correction. The Ratio of minimum to maximum transmission is 0.5775. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14495
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.147
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                4023
_reflns_number_total             4786
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 1396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(17)
_refine_ls_extinction_coef       0.0051(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.061
_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/[σ²(Fo²)+(0.0638P)²+1.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C5(H5), C9(H9), C11(H11), C18(H18), C19(H19), C20(H20), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C21(H21A,
 H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6795(3) 0.2243(7) 0.0302(3) 0.0332(9) Uani 1 1 d . . . . .
O2 O 0.4500(3) 0.4238(7) 0.0748(3) 0.0373(10) Uani 1 1 d . . . . .
O3 O 0.5152(3) 0.1430(6) 0.1558(3) 0.0346(9) Uani 1 1 d . . . . .
H3 H 0.456736 0.106633 0.144307 0.052 Uiso 1 1 calc GR . . . .
O4 O 0.9221(3) 0.3249(7) 0.4871(3) 0.0397(10) Uani 1 1 d . . . . .
H4 H 0.966243 0.327426 0.459300 0.060 Uiso 1 1 calc GR . . . .
O5 O 0.9325(3) 0.7417(7) 0.6017(3) 0.0374(9) Uani 1 1 d . . . . .
O6 O 0.6526(3) 0.4580(6) 0.8687(3) 0.0350(9) Uani 1 1 d . . . . .
C1 C 0.8208(4) 0.3435(9) 0.2759(3) 0.0314(12) Uani 1 1 d . . . . .
H1A H 0.889747 0.384169 0.300102 0.038 Uiso 1 1 calc R . . . .
H1B H 0.811574 0.209226 0.305125 0.038 Uiso 1 1 calc R . . . .
C2 C 0.7987(4) 0.3123(9) 0.1701(4) 0.0324(12) Uani 1 1 d . . . . .
H2A H 0.814124 0.442038 0.140979 0.039 Uiso 1 1 calc R . . . .
H2B H 0.840637 0.200047 0.156676 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6931(4) 0.2560(9) 0.1279(3) 0.0274(11) Uani 1 1 d . . . . .
H3A H 0.679736 0.121281 0.155926 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6232(4) 0.4221(9) 0.1481(3) 0.0270(11) Uani 1 1 d . . . . .
C5 C 0.6483(4) 0.4549(8) 0.2554(3) 0.0266(11) Uani 1 1 d . . . . .
H5 H 0.637254 0.316077 0.281344 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5787(4) 0.6037(9) 0.2862(3) 0.0299(12) Uani 1 1 d . . . . .
H6A H 0.594036 0.749380 0.273492 0.036 Uiso 1 1 calc R . . . .
H6B H 0.511019 0.574112 0.250716 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5888(4) 0.5762(9) 0.3890(3) 0.0297(12) Uani 1 1 d . . . . .
H7A H 0.569424 0.432432 0.400034 0.036 Uiso 1 1 calc R . . . .
H7B H 0.543451 0.672760 0.407952 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6916(4) 0.6159(9) 0.4503(3) 0.0259(11) Uani 1 1 d . . . . .
C9 C 0.7653(3) 0.4884(8) 0.4112(3) 0.0253(11) Uani 1 1 d . . . . .
H9 H 0.749640 0.339110 0.419817 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7560(4) 0.5113(9) 0.3049(4) 0.0285(11) Uani 1 1 d . . . . .
C11 C 0.8700(4) 0.5188(9) 0.4724(3) 0.0284(11) Uani 1 1 d . . . . .
H11 H 0.904600 0.617838 0.440364 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8739(4) 0.6040(9) 0.5689(3) 0.0277(11) Uani 1 1 d . . . . .
C13 C 0.8011(4) 0.5183(9) 0.6180(3) 0.0274(11) Uani 1 1 d . . . . .
C14 C 0.7005(4) 0.5470(8) 0.5502(3) 0.0262(11) Uani 1 1 d . . . . .
C15 C 0.6249(4) 0.5173(10) 0.5854(4) 0.0352(13) Uani 1 1 d . . . . .
H15 H 0.561180 0.523603 0.544882 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6370(4) 0.4744(10) 0.6868(4) 0.0330(12) Uani 1 1 d . . . . .
H16A H 0.656510 0.327303 0.700351 0.040 Uiso 1 1 calc R . . . .
H16B H 0.574089 0.495617 0.701818 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7136(4) 0.6171(9) 0.7479(3) 0.0298(11) Uani 1 1 d . . . . .
C18 C 0.8066(3) 0.6437(9) 0.7094(3) 0.0265(11) Uani 1 1 d . . . . .
H18 H 0.803262 0.792395 0.688761 0.032 Uiso 1 1 calc R . . . .
C19 C 0.9073(4) 0.6282(9) 0.7833(3) 0.0303(11) Uani 1 1 d . . . . .
H19 H 0.954128 0.568126 0.750881 0.036 Uiso 1 1 calc R . . . .
C20 C 0.9132(4) 0.4911(10) 0.8707(4) 0.0341(13) Uani 1 1 d . . . . .
H20 H 0.923655 0.589357 0.924594 0.041 Uiso 1 1 calc R . . . .
C21 C 0.8194(4) 0.3753(9) 0.8674(4) 0.0326(12) Uani 1 1 d . . . . .
H21A H 0.823775 0.303844 0.927221 0.039 Uiso 1 1 calc R . . . .
H21B H 0.805960 0.270193 0.816967 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7397(4) 0.5400(9) 0.8489(4) 0.0304(12) Uani 1 1 d . . . . .
H22 H 0.763029 0.661345 0.890989 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5209(4) 0.3312(9) 0.1207(3) 0.0309(12) Uani 1 1 d . . . . .
C24 C 0.6245(4) 0.6207(9) 0.0922(4) 0.0353(12) Uani 1 1 d . . . . .
H24A H 0.691452 0.670810 0.103363 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.584808 0.727539 0.111430 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.598116 0.591126 0.025725 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.7889(4) 0.7269(9) 0.2786(4) 0.0330(12) Uani 1 1 d . . . . .
H25A H 0.809855 0.714811 0.221277 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.843017 0.777471 0.329023 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.734572 0.825160 0.268855 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.7095(4) 0.8570(9) 0.4533(4) 0.0331(12) Uani 1 1 d . . . . .
H26A H 0.778264 0.885436 0.482478 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.669661 0.923664 0.489562 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.691775 0.912595 0.389797 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.8234(4) 0.2836(8) 0.6350(4) 0.0324(12) Uani 1 1 d . . . . .
H27A H 0.822221 0.215492 0.575817 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.774382 0.220015 0.661606 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.887830 0.266555 0.678312 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.6677(4) 0.8359(10) 0.7457(4) 0.0387(13) Uani 1 1 d . . . . .
H28A H 0.647573 0.886277 0.681395 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.715478 0.932032 0.783497 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.610931 0.827968 0.770933 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.9437(4) 0.8449(10) 0.8157(4) 0.0370(13) Uani 1 1 d . . . . .
H29A H 0.950558 0.926955 0.762348 0.055 Uiso 1 1 calc GR . . . .
H29B H 1.006857 0.834395 0.861686 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.897151 0.913313 0.844075 0.055 Uiso 1 1 calc GR . . . .
C30 C 1.0029(4) 0.3498(11) 0.8906(4) 0.0460(15) Uani 1 1 d . . . . .
H30A H 1.000009 0.261240 0.836316 0.069 Uiso 1 1 calc GR . . . .
H30B H 1.004278 0.262026 0.944751 0.069 Uiso 1 1 calc GR . . . .
H30C H 1.061689 0.435616 0.903334 0.069 Uiso 1 1 calc GR . . . .
H6 H 0.671(5) 0.392(14) 0.931(5) 0.07(2) Uiso 1 1 d . . . . .
H1 H 0.643(5) 0.149(12) 0.008(5) 0.05(2) Uiso 1 1 d . . . . .


_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 C3 1.431(6) . ?
O1 H1 0.72(7) . ?
O2 C23 1.216(6) . ?
O3 H3 0.8400 . ?
O3 C23 1.327(7) . ?
O4 H4 0.8400 . ?
O4 C11 1.438(7) . ?
O5 C12 1.227(6) . ?
O6 C22 1.450(6) . ?
O6 H6 0.99(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(7) . ?
C1 C10 1.554(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(7) . ?
C3 H3A 1.0000 . ?
C3 C4 1.543(7) . ?
C4 C5 1.557(7) . ?
C4 C23 1.525(7) . ?
C4 C24 1.526(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.533(7) . ?
C5 C10 1.563(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.509(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.531(7) . ?
C8 C9 1.561(7) . ?
C8 C14 1.526(7) . ?
C8 C26 1.568(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.560(7) . ?
C9 C11 1.544(7) . ?
C10 C25 1.545(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.525(7) . ?
C12 C13 1.523(7) . ?
C13 C14 1.533(6) . ?
C13 C18 1.565(7) . ?
C13 C27 1.547(8) . ?
C14 C15 1.332(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.501(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(8) . ?
C17 C18 1.589(7) . ?
C17 C22 1.534(7) . ?
C17 C28 1.546(8) . ?
C18 H18 1.0000 . ?
C18 C19 1.567(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.556(8) . ?
C19 C29 1.519(8) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(8) . ?
C20 C30 1.533(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(8) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C3 O1 H1 116(6) . . ?
C23 O3 H3 109.5 . . ?
C11 O4 H4 109.5 . . ?
C22 O6 H6 109(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C10 113.6(4) . . ?
C10 C1 H1A 108.8 . . ?
C10 C1 H1B 108.8 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
O1 C3 C2 107.9(4) . . ?
O1 C3 H3A 108.2 . . ?
O1 C3 C4 112.1(4) . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 C4 112.2(4) . . ?
C4 C3 H3A 108.2 . . ?
C3 C4 C5 108.0(4) . . ?
C23 C4 C3 107.8(4) . . ?
C23 C4 C5 105.8(4) . . ?
C23 C4 C24 108.8(4) . . ?
C24 C4 C3 111.6(4) . . ?
C24 C4 C5 114.5(4) . . ?
C4 C5 H5 105.0 . . ?
C4 C5 C10 116.5(4) . . ?
C6 C5 C4 113.6(4) . . ?
C6 C5 H5 105.0 . . ?
C6 C5 C10 110.4(4) . . ?
C10 C5 H5 105.0 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.6(4) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.9(4) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 C9 108.9(4) . . ?
C7 C8 C26 107.7(4) . . ?
C9 C8 C26 114.1(4) . . ?
C14 C8 C7 110.7(4) . . ?
C14 C8 C9 108.8(4) . . ?
C14 C8 C26 106.7(4) . . ?
C8 C9 H9 105.0 . . ?
C10 C9 C8 116.4(4) . . ?
C10 C9 H9 105.0 . . ?
C11 C9 C8 110.8(4) . . ?
C11 C9 H9 105.0 . . ?
C11 C9 C10 113.4(4) . . ?
C1 C10 C5 107.0(4) . . ?
C1 C10 C9 108.7(4) . . ?
C9 C10 C5 105.4(4) . . ?
C25 C10 C1 107.9(4) . . ?
C25 C10 C5 114.5(4) . . ?
C25 C10 C9 113.1(4) . . ?
O4 C11 C9 111.2(4) . . ?
O4 C11 H11 108.8 . . ?
O4 C11 C12 106.2(4) . . ?
C9 C11 H11 108.8 . . ?
C12 C11 C9 113.0(4) . . ?
C12 C11 H11 108.8 . . ?
O5 C12 C11 119.1(5) . . ?
O5 C12 C13 123.3(5) . . ?
C13 C12 C11 117.6(4) . . ?
C12 C13 C14 106.2(4) . . ?
C12 C13 C18 110.4(4) . . ?
C12 C13 C27 107.1(4) . . ?
C14 C13 C18 109.5(4) . . ?
C14 C13 C27 110.0(4) . . ?
C27 C13 C18 113.4(4) . . ?
C8 C14 C13 120.0(4) . . ?
C15 C14 C8 123.9(5) . . ?
C15 C14 C13 116.1(4) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.3(5) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 C18 112.6(4) . . ?
C16 C17 C22 109.9(4) . . ?
C16 C17 C28 107.4(4) . . ?
C22 C17 C18 112.3(4) . . ?
C22 C17 C28 107.8(4) . . ?
C28 C17 C18 106.5(4) . . ?
C13 C18 C17 113.8(4) . . ?
C13 C18 H18 103.7 . . ?
C13 C18 C19 113.9(4) . . ?
C17 C18 H18 103.7 . . ?
C19 C18 C17 116.0(4) . . ?
C19 C18 H18 103.7 . . ?
C18 C19 H19 106.9 . . ?
C20 C19 C18 117.5(4) . . ?
C20 C19 H19 106.9 . . ?
C29 C19 C18 109.8(5) . . ?
C29 C19 H19 106.9 . . ?
C29 C19 C20 108.3(4) . . ?
C19 C20 H20 106.2 . . ?
C21 C20 C19 113.3(4) . . ?
C21 C20 H20 106.2 . . ?
C21 C20 C30 113.6(5) . . ?
C30 C20 C19 110.7(5) . . ?
C30 C20 H20 106.2 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
C20 C21 C22 106.0(5) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
O6 C22 C17 108.5(4) . . ?
O6 C22 C21 110.5(4) . . ?
O6 C22 H22 108.5 . . ?
C17 C22 H22 108.5 . . ?
C21 C22 C17 112.1(4) . . ?
C21 C22 H22 108.5 . . ?
O2 C23 O3 122.6(5) . . ?
O2 C23 C4 124.0(5) . . ?
O3 C23 C4 113.3(4) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
_geom_hbond_publ_flag
O3 H3 O6 0.84 1.80 2.612(5) 163.5 2_646 yes
O4 H4 O5 0.84 1.98 2.791(5) 162.7 2_746 yes
O6 H6 O1 0.99(8) 1.81(8) 2.774(5) 165(7) 1_556 yes
O1 H1 O2 0.72(7) 2.12(8) 2.840(6) 170(7) 2_645 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191209wj_0m
_database_code_depnum_ccdc_archive 'CCDC 1972126'
loop_
_audit_author_name
_audit_author_address
'stewartiacid C'
;Fudan university
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 O6, 3(H2 O)'
_chemical_formula_sum            'C30 H50 O9'
_chemical_formula_weight         554.70
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0649(6)
_cell_length_b                   11.3973(8)
_cell_length_c                   32.416(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2979.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1762 before and 0.0912 after correction. The Ratio of minimum to maximum transmission is 0.6197. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21220
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.060
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3496
_reflns_number_total             5558
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 1054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(19)
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0949
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1596P)²+1.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Ternary CH refined with riding coordinates:
 C3(H3A), C5(H5), C9(H9), C11(H11), C19(H19), C20(H20)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,
 H16B), C21(H21A,H21B)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.4730(9) -0.5682(7) -0.52156(19) 0.100(2) Uani 1 1 d . . . . .
H1 H -0.380301 -0.567176 -0.509748 0.151 Uiso 1 1 calc GR . . . .
O2 O -0.0307(9) -0.5376(7) -0.5396(2) 0.106(2) Uani 1 1 d . . . . .
O3 O -0.1470(9) -0.6912(7) -0.5697(2) 0.103(2) Uani 1 1 d . . . . .
H3 H -0.065849 -0.726356 -0.559212 0.155 Uiso 1 1 calc GR . . . .
O4 O -0.6852(7) -0.4930(7) -0.7162(2) 0.101(2) Uani 1 1 d . . . . .
H4 H -0.713567 -0.563193 -0.719649 0.152 Uiso 1 1 calc GR . . . .
O5 O -0.6137(7) -0.5903(6) -0.78570(18) 0.0831(16) Uani 1 1 d . . . . .
O6 O 0.0163(8) -0.5809(8) -0.90483(19) 0.104(2) Uani 1 1 d . . . . .
C1 C -0.5809(8) -0.5203(7) -0.6331(2) 0.0663(18) Uani 1 1 d . . . . .
H1A H -0.676621 -0.479347 -0.645647 0.080 Uiso 1 1 calc R . . . .
H1B H -0.587982 -0.603894 -0.641103 0.080 Uiso 1 1 calc R . . . .
C2 C -0.5971(10) -0.5122(8) -0.5861(3) 0.080(2) Uani 1 1 d . . . . .
H2A H -0.606208 -0.428779 -0.577852 0.096 Uiso 1 1 calc R . . . .
H2B H -0.699516 -0.552858 -0.577207 0.096 Uiso 1 1 calc R . . . .
C3 C -0.4496(12) -0.5668(8) -0.5649(3) 0.083(2) Uani 1 1 d . . . . .
H3A H -0.444229 -0.650449 -0.574162 0.099 Uiso 1 1 calc R . . . .
C4 C -0.2826(10) -0.5070(7) -0.5786(2) 0.073(2) Uani 1 1 d . . . . .
C5 C -0.2728(9) -0.5177(7) -0.6255(2) 0.0686(19) Uani 1 1 d . . . . .
H5 H -0.274755 -0.604118 -0.630799 0.082 Uiso 1 1 calc R . . . .
C6 C -0.1059(9) -0.4765(8) -0.6432(2) 0.072(2) Uani 1 1 d . . . . .
H6A H -0.105083 -0.389813 -0.645222 0.087 Uiso 1 1 calc R . . . .
H6B H -0.014950 -0.500448 -0.624467 0.087 Uiso 1 1 calc R . . . .
C7 C -0.0786(9) -0.5295(8) -0.6855(2) 0.073(2) Uani 1 1 d . . . . .
H7A H -0.073194 -0.615989 -0.682838 0.088 Uiso 1 1 calc R . . . .
H7B H 0.029380 -0.502198 -0.696376 0.088 Uiso 1 1 calc R . . . .
C8 C -0.2156(8) -0.4974(6) -0.7163(2) 0.0602(17) Uani 1 1 d . . . . .
C9 C -0.3907(9) -0.5154(6) -0.6962(2) 0.0611(17) Uani 1 1 d . . . . .
H9 H -0.403365 -0.602464 -0.693826 0.073 Uiso 1 1 calc R . . . .
C10 C -0.4198(9) -0.4683(6) -0.6515(2) 0.0647(18) Uani 1 1 d . . . . .
C11 C -0.5200(8) -0.4788(8) -0.7281(2) 0.0705(19) Uani 1 1 d . . . . .
H11 H -0.503657 -0.392908 -0.732755 0.085 Uiso 1 1 calc R . . . .
C12 C -0.4970(9) -0.5380(7) -0.7700(2) 0.0677(19) Uani 1 1 d . . . . .
C13 C -0.3256(8) -0.5376(6) -0.7881(2) 0.0600(17) Uani 1 1 d . . . . .
C14 C -0.2006(8) -0.5760(6) -0.7557(2) 0.0609(17) Uani 1 1 d . . . . .
C15 C -0.0198(9) -0.5658(7) -0.7744(2) 0.0692(19) Uani 1 1 d . . . . .
H15A H 0.022125 -0.485186 -0.769963 0.083 Uiso 1 1 calc R . . . .
H15B H 0.054626 -0.620508 -0.759579 0.083 Uiso 1 1 calc R . . . .
C16 C -0.0151(10) -0.5930(8) -0.8190(3) 0.076(2) Uani 1 1 d . . . . .
H16A H -0.051243 -0.675112 -0.823198 0.091 Uiso 1 1 calc R . . . .
H16B H 0.100856 -0.586580 -0.828839 0.091 Uiso 1 1 calc R . . . .
C17 C -0.1240(10) -0.5126(7) -0.8450(2) 0.0703(19) Uani 1 1 d . . . . .
C18 C -0.2998(9) -0.5113(6) -0.8278(2) 0.0632(18) Uani 1 1 d . . . . .
C19 C -0.4394(10) -0.4701(7) -0.8560(2) 0.072(2) Uani 1 1 d . . . . .
H19 H -0.530598 -0.528855 -0.852907 0.087 Uiso 1 1 calc R . . . .
C20 C -0.3943(11) -0.4692(9) -0.9022(3) 0.087(2) Uani 1 1 d . . . . .
H20 H -0.335733 -0.393633 -0.908042 0.104 Uiso 1 1 calc R . . . .
C21 C -0.2767(10) -0.5674(10) -0.9124(3) 0.087(3) Uani 1 1 d . . . . .
H21A H -0.330606 -0.643272 -0.905987 0.105 Uiso 1 1 calc R . . . .
H21B H -0.252333 -0.565924 -0.942304 0.105 Uiso 1 1 calc R . . . .
C22 C -0.1195(10) -0.5587(8) -0.8891(3) 0.080(2) Uani 1 1 d . . . . .
C23 C -0.1403(14) -0.5777(10) -0.5598(3) 0.090(3) Uani 1 1 d . . . . .
C24 C -0.2717(11) -0.3832(8) -0.5609(3) 0.079(2) Uani 1 1 d . . . . .
H24A H -0.369489 -0.338144 -0.569364 0.119 Uiso 1 1 calc GR . . . .
H24B H -0.171418 -0.344641 -0.571275 0.119 Uiso 1 1 calc GR . . . .
H24C H -0.267287 -0.387228 -0.530726 0.119 Uiso 1 1 calc GR . . . .
C25 C -0.4410(9) -0.3336(6) -0.6494(3) 0.071(2) Uani 1 1 d . . . . .
H25A H -0.502690 -0.306535 -0.673666 0.106 Uiso 1 1 calc GR . . . .
H25B H -0.331573 -0.296160 -0.648937 0.106 Uiso 1 1 calc GR . . . .
H25C H -0.502054 -0.312606 -0.624344 0.106 Uiso 1 1 calc GR . . . .
C26 C -0.1926(11) -0.3652(7) -0.7286(3) 0.075(2) Uani 1 1 d . . . . .
H26A H -0.240556 -0.315053 -0.707135 0.112 Uiso 1 1 calc GR . . . .
H26B H -0.248764 -0.350232 -0.754885 0.112 Uiso 1 1 calc GR . . . .
H26C H -0.074163 -0.347805 -0.731443 0.112 Uiso 1 1 calc GR . . . .
C27 C -0.2355(11) -0.7061(6) -0.7473(3) 0.074(2) Uani 1 1 d . . . . .
H27A H -0.204270 -0.752645 -0.771533 0.110 Uiso 1 1 calc GR . . . .
H27B H -0.353849 -0.716905 -0.741625 0.110 Uiso 1 1 calc GR . . . .
H27C H -0.170635 -0.731997 -0.723423 0.110 Uiso 1 1 calc GR . . . .
C28 C -0.0505(12) -0.3872(8) -0.8469(3) 0.091(3) Uani 1 1 d . . . . .
H28A H -0.117109 -0.338858 -0.865635 0.136 Uiso 1 1 calc GR . . . .
H28B H 0.063899 -0.390930 -0.857031 0.136 Uiso 1 1 calc GR . . . .
H28C H -0.051720 -0.352379 -0.819267 0.136 Uiso 1 1 calc GR . . . .
C29 C -0.5110(16) -0.3538(10) -0.8425(4) 0.108(3) Uani 1 1 d . . . . .
H29A H -0.420599 -0.299651 -0.835687 0.162 Uiso 1 1 calc GR . . . .
H29B H -0.580880 -0.365625 -0.818107 0.162 Uiso 1 1 calc GR . . . .
H29C H -0.577881 -0.320647 -0.864869 0.162 Uiso 1 1 calc GR . . . .
C30 C -0.5504(15) -0.4719(13) -0.9287(3) 0.118(4) Uani 1 1 d . . . . .
H30A H -0.613663 -0.399473 -0.924444 0.176 Uiso 1 1 calc GR . . . .
H30B H -0.618614 -0.539471 -0.920854 0.176 Uiso 1 1 calc GR . . . .
H30C H -0.519349 -0.478484 -0.957835 0.176 Uiso 1 1 calc GR . . . .
O1W O -0.8662(11) -0.3282(8) -0.5197(3) 0.129(3) Uani 1 1 d . . . . .
H1WA H -0.797365 -0.269638 -0.521735 0.194 Uiso 1 1 d G . . . .
H1WB H -0.898730 -0.334871 -0.494183 0.194 Uiso 1 1 d G . . . .
O2W O -0.5733(8) -0.3650(6) -0.48630(18) 0.0871(17) Uani 1 1 d . . . . .
H2WA H -0.524411 -0.422886 -0.498916 0.131 Uiso 1 1 d G . . . .
H2WB H -0.561396 -0.380844 -0.460193 0.131 Uiso 1 1 d G . . . .
O3W O -0.3664(12) -0.7236(7) -0.4645(3) 0.125(3) Uani 1 1 d . . . . .
H3WA H -0.322302 -0.771285 -0.482371 0.187 Uiso 1 1 d G . . . .
H3WB H -0.342209 -0.754013 -0.440631 0.187 Uiso 1 1 d G . . . .


_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 H1 0.8400 . ?
O1 C3 1.419(11) . ?
O2 C23 1.192(12) . ?
O3 H3 0.8400 . ?
O3 C23 1.333(12) . ?
O4 H4 0.8400 . ?
O4 C11 1.396(9) . ?
O5 C12 1.225(9) . ?
O6 C22 1.234(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(12) . ?
C1 C10 1.548(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.508(12) . ?
C3 H3A 1.0000 . ?
C3 C4 1.573(12) . ?
C4 C5 1.527(11) . ?
C4 C23 1.529(13) . ?
C4 C24 1.525(12) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(11) . ?
C5 C10 1.560(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.534(10) . ?
C8 C9 1.569(10) . ?
C8 C14 1.565(10) . ?
C8 C26 1.569(11) . ?
C9 H9 1.0000 . ?
C9 C10 1.564(11) . ?
C9 C11 1.525(11) . ?
C10 C25 1.547(10) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(11) . ?
C12 C13 1.503(10) . ?
C13 C14 1.520(10) . ?
C13 C18 1.339(11) . ?
C14 C15 1.582(10) . ?
C14 C27 1.534(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.480(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(12) . ?
C17 C18 1.523(10) . ?
C17 C22 1.524(12) . ?
C17 C28 1.549(12) . ?
C18 C19 1.524(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.540(13) . ?
C19 C29 1.511(13) . ?
C20 H20 1.0000 . ?
C20 C21 1.504(14) . ?
C20 C30 1.524(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.479(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1W H1WA 0.8704 . ?
O1W H1WB 0.8702 . ?
O2W H2WA 0.8705 . ?
O2W H2WB 0.8705 . ?
O3W H3WA 0.8707 . ?
O3W H3WB 0.8698 . ?

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
C3 O1 H1 109.5 . . ?
C23 O3 H3 109.5 . . ?
C11 O4 H4 109.5 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C2 C1 C10 115.6(6) . . ?
C10 C1 H1A 108.4 . . ?
C10 C1 H1B 108.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.1(7) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C3 C2 110.5(7) . . ?
O1 C3 H3A 107.0 . . ?
O1 C3 C4 113.4(8) . . ?
C2 C3 H3A 107.0 . . ?
C2 C3 C4 111.6(7) . . ?
C4 C3 H3A 107.0 . . ?
C5 C4 C3 106.8(6) . . ?
C5 C4 C23 108.3(6) . . ?
C23 C4 C3 107.6(7) . . ?
C24 C4 C3 110.2(7) . . ?
C24 C4 C5 116.4(7) . . ?
C24 C4 C23 107.2(7) . . ?
C4 C5 H5 104.5 . . ?
C4 C5 C6 113.1(6) . . ?
C4 C5 C10 118.0(6) . . ?
C6 C5 H5 104.5 . . ?
C6 C5 C10 110.7(6) . . ?
C10 C5 H5 104.5 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 110.1(7) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.9(6) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 C9 110.3(6) . . ?
C7 C8 C14 109.8(6) . . ?
C7 C8 C26 108.0(6) . . ?
C14 C8 C9 109.5(5) . . ?
C14 C8 C26 109.5(6) . . ?
C26 C8 C9 109.7(6) . . ?
C8 C9 H9 104.7 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 104.7 . . ?
C11 C9 C8 107.4(6) . . ?
C11 C9 H9 104.7 . . ?
C11 C9 C10 115.5(6) . . ?
C1 C10 C5 106.9(6) . . ?
C1 C10 C9 110.6(6) . . ?
C5 C10 C9 105.3(6) . . ?
C25 C10 C1 105.7(6) . . ?
C25 C10 C5 114.8(7) . . ?
C25 C10 C9 113.4(6) . . ?
O4 C11 C9 115.7(7) . . ?
O4 C11 H11 106.3 . . ?
O4 C11 C12 108.0(6) . . ?
C9 C11 H11 106.3 . . ?
C9 C11 C12 113.4(6) . . ?
C12 C11 H11 106.3 . . ?
O5 C12 C11 119.5(7) . . ?
O5 C12 C13 123.0(7) . . ?
C13 C12 C11 117.3(6) . . ?
C12 C13 C14 109.8(6) . . ?
C18 C13 C12 121.4(6) . . ?
C18 C13 C14 128.8(6) . . ?
C8 C14 C15 110.0(6) . . ?
C13 C14 C8 110.3(6) . . ?
C13 C14 C15 109.0(6) . . ?
C13 C14 C27 106.2(6) . . ?
C27 C14 C8 113.2(6) . . ?
C27 C14 C15 107.9(6) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.5(6) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.6(7) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 C18 109.9(6) . . ?
C16 C17 C22 107.3(7) . . ?
C16 C17 C28 110.9(7) . . ?
C18 C17 C22 111.6(6) . . ?
C18 C17 C28 111.2(7) . . ?
C22 C17 C28 105.8(7) . . ?
C13 C18 C17 119.6(6) . . ?
C13 C18 C19 122.1(6) . . ?
C17 C18 C19 118.1(7) . . ?
C18 C19 H19 106.1 . . ?
C18 C19 C20 114.3(7) . . ?
C20 C19 H19 106.1 . . ?
C29 C19 C18 112.2(7) . . ?
C29 C19 H19 106.1 . . ?
C29 C19 C20 111.5(8) . . ?
C19 C20 H20 107.5 . . ?
C21 C20 C19 110.9(7) . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C30 112.5(9) . . ?
C30 C20 C19 110.6(7) . . ?
C30 C20 H20 107.5 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.3(8) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
O6 C22 C17 118.6(7) . . ?
O6 C22 C21 122.5(8) . . ?
C21 C22 C17 118.7(7) . . ?
O2 C23 O3 122.3(10) . . ?
O2 C23 C4 125.0(10) . . ?
O3 C23 C4 112.7(10) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.6 . . ?

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
O2W H2WA O1 0.87 1.86 2.706(10) 164.1 .

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mjl18283_0m
_database_code_depnum_ccdc_archive 'CCDC 1959098'
loop_
_audit_author_name
_audit_author_address
'stewartiacid D'
;Fudan university
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 O6'
_chemical_formula_sum            'C30 H46 O6'
_chemical_formula_weight         502.67
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9664(4)
_cell_length_b                   6.5552(2)
_cell_length_c                   15.1284(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.366(2)
_cell_angle_gamma                90
_cell_volume                     1341.73(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      2.842
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1502 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7802. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20123
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.870
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4536
_reflns_number_total             5048
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+0.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C18(H18), C19(H19), C20(H20), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,
 H16B), C21(H21A,H21B), C27(H27A,H27B)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O4(H4), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6453(2) 0.4032(5) 0.02638(17) 0.0391(7) Uani 1 1 d . . . . .
H1 H 0.698518 0.403312 0.009996 0.059 Uiso 1 1 calc GR . . . .
O2 O 0.48052(19) 0.2780(5) 0.15370(17) 0.0341(7) Uani 1 1 d . . . . .
H2 H 0.509502 0.267174 0.209212 0.051 Uiso 1 1 calc GR . . . .
O3 O 0.4227(2) 0.5601(5) 0.07860(19) 0.0404(7) Uani 1 1 d . . . . .
O4 O 0.90781(18) 0.3394(5) 0.47292(18) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.956991 0.346234 0.450426 0.053 Uiso 1 1 calc GR . . . .
O5 O 0.93714(19) 0.7295(5) 0.60145(17) 0.0358(7) Uani 1 1 d . . . . .
O6 O 0.6981(2) 0.6400(5) 0.90449(17) 0.0349(7) Uani 1 1 d . . . . .
H6 H 0.664871 0.733805 0.873475 0.052 Uiso 1 1 calc GR . . . .
C1 C 0.8009(3) 0.4454(6) 0.2688(2) 0.0276(8) Uani 1 1 d . . . . .
H1A H 0.870798 0.486385 0.292241 0.033 Uiso 1 1 calc R . . . .
H1B H 0.794354 0.303248 0.288539 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7752(3) 0.4517(7) 0.1649(2) 0.0312(9) Uani 1 1 d . . . . .
H2A H 0.817474 0.353773 0.142167 0.037 Uiso 1 1 calc R . . . .
H2B H 0.788621 0.589927 0.144454 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6666(3) 0.3983(6) 0.1249(2) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.654616 0.256733 0.144370 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5967(3) 0.5457(6) 0.1583(2) 0.0270(8) Uani 1 1 d . . . . .
C5 C 0.6263(2) 0.5273(6) 0.2656(2) 0.0225(7) Uani 1 1 d . . . . .
H5 H 0.621694 0.378331 0.278135 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5527(3) 0.6294(6) 0.3123(2) 0.0264(8) Uani 1 1 d . . . . .
H6A H 0.559272 0.779571 0.309960 0.032 Uiso 1 1 calc R . . . .
H6B H 0.484286 0.592466 0.279680 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5732(2) 0.5590(6) 0.4117(2) 0.0236(8) Uani 1 1 d . . . . .
H7A H 0.563344 0.409584 0.413098 0.028 Uiso 1 1 calc R . . . .
H7B H 0.525007 0.624406 0.440940 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6789(2) 0.6109(6) 0.4673(2) 0.0209(7) Uani 1 1 d . . . . .
C9 C 0.7517(2) 0.5209(6) 0.4142(2) 0.0217(7) Uani 1 1 d . . . . .
H9 H 0.737408 0.371247 0.411351 0.026 Uiso 1 1 calc R . . . .
C10 C 0.7352(2) 0.5856(6) 0.3120(2) 0.0239(7) Uani 1 1 d . . . . .
C11 C 0.8622(2) 0.5359(6) 0.4687(2) 0.0256(8) Uani 1 1 d . . . . .
H11 H 0.897739 0.633879 0.437383 0.031 Uiso 1 1 calc R . . . .
C12 C 0.8747(2) 0.6026(6) 0.5674(2) 0.0242(7) Uani 1 1 d . . . . .
C13 C 0.8089(2) 0.5101(5) 0.6199(2) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.6993(2) 0.5073(6) 0.5627(2) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.6210(2) 0.5325(6) 0.6163(2) 0.0237(7) Uani 1 1 d . . . . .
H15A H 0.564893 0.440750 0.589970 0.028 Uiso 1 1 calc R . . . .
H15B H 0.595987 0.674380 0.608843 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6580(2) 0.4865(6) 0.7185(2) 0.0241(8) Uani 1 1 d . . . . .
H16A H 0.672448 0.338903 0.726926 0.029 Uiso 1 1 calc R . . . .
H16B H 0.605295 0.519993 0.749441 0.029 Uiso 1 1 calc R . . . .
C17 C 0.7518(2) 0.6093(5) 0.7628(2) 0.0200(7) Uani 1 1 d . . . . .
C18 C 0.8396(2) 0.5367(6) 0.7242(2) 0.0216(7) Uani 1 1 d . . . . .
H18 H 0.889849 0.648470 0.736939 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8929(3) 0.3411(7) 0.7678(2) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.846449 0.224125 0.748420 0.036 Uiso 1 1 calc R . . . .
C20 C 0.9194(2) 0.3496(7) 0.8727(2) 0.0308(8) Uani 1 1 d . . . . .
H20 H 0.964498 0.468436 0.892354 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8250(3) 0.3883(6) 0.9033(2) 0.0285(8) Uani 1 1 d . . . . .
H21A H 0.776733 0.278364 0.880138 0.034 Uiso 1 1 calc R . . . .
H21B H 0.840001 0.387313 0.970797 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7812(2) 0.5914(6) 0.8679(2) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.832908 0.697086 0.891094 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4914(3) 0.4660(6) 0.1257(2) 0.0279(8) Uani 1 1 d . . . . .
C24 C 0.5984(3) 0.7604(7) 0.1193(2) 0.0339(9) Uani 1 1 d . . . . .
H24A H 0.569861 0.757297 0.053248 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.666769 0.809104 0.131793 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.559600 0.852455 0.147881 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.7614(3) 0.8114(6) 0.3010(2) 0.0290(8) Uani 1 1 d . . . . .
H25A H 0.789813 0.825503 0.248191 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.809614 0.857312 0.356103 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.701501 0.894773 0.291614 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.6875(3) 0.8425(6) 0.4815(2) 0.0264(8) Uani 1 1 d . . . . .
H26A H 0.643434 0.886314 0.519224 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.668633 0.911303 0.422210 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.755819 0.877875 0.512185 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.7564(2) 0.3137(5) 0.5798(2) 0.0220(7) Uani 1 1 d . . . . .
H27A H 0.776520 0.250923 0.527704 0.026 Uiso 1 1 calc R . . . .
H27B H 0.738751 0.215008 0.622738 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7336(3) 0.8377(6) 0.7402(2) 0.0287(8) Uani 1 1 d . . . . .
H28A H 0.673909 0.882140 0.757857 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.724831 0.858787 0.674580 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.790359 0.917288 0.773930 0.043 Uiso 1 1 calc GR . . . .
C29 C 0.9840(3) 0.3011(10) 0.7322(3) 0.0544(15) Uani 1 1 d . . . . .
H29A H 1.031615 0.412067 0.751342 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.964724 0.293750 0.665428 0.082 Uiso 1 1 calc GR . . . .
H29C H 1.014232 0.171601 0.756946 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.9715(3) 0.1600(8) 0.9179(3) 0.0460(12) Uani 1 1 d . . . . .
H30A H 0.977118 0.166356 0.983736 0.069 Uiso 1 1 calc GR . . . .
H30B H 1.037603 0.152185 0.906891 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.933342 0.038948 0.892409 0.069 Uiso 1 1 calc GR . . . .


_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 H1 0.8400 . ?
O1 C3 1.446(4) . ?
O2 H2 0.8400 . ?
O2 C23 1.324(5) . ?
O3 C23 1.213(5) . ?
O4 H4 0.8400 . ?
O4 C11 1.432(5) . ?
O5 C12 1.223(5) . ?
O6 H6 0.8400 . ?
O6 C22 1.440(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(5) . ?
C1 C10 1.553(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.546(5) . ?
C4 C5 1.577(4) . ?
C4 C23 1.522(5) . ?
C4 C24 1.529(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(5) . ?
C5 C10 1.556(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.545(4) . ?
C8 C9 1.559(4) . ?
C8 C14 1.556(5) . ?
C8 C26 1.534(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.563(4) . ?
C9 C11 1.563(4) . ?
C10 C25 1.544(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.523(5) . ?
C12 C13 1.485(4) . ?
C13 C14 1.560(4) . ?
C13 C18 1.539(4) . ?
C13 C27 1.530(5) . ?
C14 C15 1.524(4) . ?
C14 C27 1.486(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.543(5) . ?
C17 C18 1.557(4) . ?
C17 C22 1.544(4) . ?
C17 C28 1.543(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.546(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.538(5) . ?
C19 C29 1.522(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.523(5) . ?
C20 C30 1.515(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.507(5) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C3 O1 H1 109.5 . . ?
C23 O2 H2 109.5 . . ?
C11 O4 H4 109.5 . . ?
C22 O6 H6 109.5 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C10 114.0(3) . . ?
C10 C1 H1A 108.8 . . ?
C10 C1 H1B 108.8 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.0(3) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C3 C2 109.5(3) . . ?
O1 C3 H3 108.6 . . ?
O1 C3 C4 109.8(3) . . ?
C2 C3 H3 108.6 . . ?
C2 C3 C4 111.9(3) . . ?
C4 C3 H3 108.6 . . ?
C3 C4 C5 105.3(3) . . ?
C23 C4 C3 108.5(3) . . ?
C23 C4 C5 107.0(3) . . ?
C23 C4 C24 107.3(3) . . ?
C24 C4 C3 112.2(3) . . ?
C24 C4 C5 116.3(3) . . ?
C4 C5 H5 104.9 . . ?
C6 C5 C4 113.8(3) . . ?
C6 C5 H5 104.9 . . ?
C6 C5 C10 112.1(3) . . ?
C10 C5 C4 115.0(3) . . ?
C10 C5 H5 104.9 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.6(3) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.9(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 C14 109.8(3) . . ?
C14 C8 C9 108.7(3) . . ?
C26 C8 C7 109.0(3) . . ?
C26 C8 C9 114.1(3) . . ?
C26 C8 C14 108.2(3) . . ?
C8 C9 H9 104.2 . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 C11 112.9(3) . . ?
C10 C9 H9 104.2 . . ?
C11 C9 H9 104.2 . . ?
C11 C9 C10 112.9(3) . . ?
C1 C10 C5 106.1(3) . . ?
C1 C10 C9 107.4(3) . . ?
C5 C10 C9 105.5(3) . . ?
C25 C10 C1 109.9(3) . . ?
C25 C10 C5 114.7(3) . . ?
C25 C10 C9 112.7(3) . . ?
O4 C11 C9 109.7(3) . . ?
O4 C11 H11 109.3 . . ?
O4 C11 C12 105.9(3) . . ?
C9 C11 H11 109.3 . . ?
C12 C11 C9 113.2(3) . . ?
C12 C11 H11 109.3 . . ?
O5 C12 C11 120.3(3) . . ?
O5 C12 C13 121.6(3) . . ?
C13 C12 C11 118.1(3) . . ?
C12 C13 C14 111.1(3) . . ?
C12 C13 C18 116.8(3) . . ?
C12 C13 C27 115.5(3) . . ?
C18 C13 C14 123.7(3) . . ?
C27 C13 C14 57.5(2) . . ?
C27 C13 C18 119.1(3) . . ?
C8 C14 C13 116.0(3) . . ?
C15 C14 C8 117.1(3) . . ?
C15 C14 C13 116.0(3) . . ?
C27 C14 C8 120.1(3) . . ?
C27 C14 C13 60.3(2) . . ?
C27 C14 C15 115.1(3) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114.1(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 111.9(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 C18 109.9(3) . . ?
C16 C17 C22 112.8(3) . . ?
C22 C17 C18 109.3(3) . . ?
C28 C17 C16 109.5(3) . . ?
C28 C17 C18 108.4(3) . . ?
C28 C17 C22 106.8(3) . . ?
C13 C18 C17 112.0(2) . . ?
C13 C18 H18 106.5 . . ?
C13 C18 C19 109.0(3) . . ?
C17 C18 H18 106.5 . . ?
C19 C18 C17 115.7(3) . . ?
C19 C18 H18 106.5 . . ?
C18 C19 H19 107.6 . . ?
C20 C19 C18 112.2(3) . . ?
C20 C19 H19 107.6 . . ?
C29 C19 C18 110.4(3) . . ?
C29 C19 H19 107.6 . . ?
C29 C19 C20 111.3(3) . . ?
C19 C20 H20 107.9 . . ?
C21 C20 C19 108.4(3) . . ?
C21 C20 H20 107.9 . . ?
C30 C20 C19 113.7(3) . . ?
C30 C20 H20 107.9 . . ?
C30 C20 C21 110.7(3) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.2(3) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O6 C22 C17 110.2(3) . . ?
O6 C22 C21 110.7(3) . . ?
O6 C22 H22 107.0 . . ?
C17 C22 H22 107.0 . . ?
C21 C22 C17 114.5(3) . . ?
C21 C22 H22 107.0 . . ?
O2 C23 C4 113.2(3) . . ?
O3 C23 O2 121.6(4) . . ?
O3 C23 C4 125.2(4) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 H27A 117.5 . . ?
C13 C27 H27B 117.5 . . ?
C14 C27 C13 62.2(2) . . ?
C14 C27 H27A 117.5 . . ?
C14 C27 H27B 117.5 . . ?
H27A C27 H27B 114.6 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
O4 H4 O5 0.84 1.99 2.772(3) 154.3 2_746
O6 H6 O2 0.84 1.99 2.594(4) 128.0 2_656

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mjl18275_0m
_database_code_depnum_ccdc_archive 'CCDC 1959097'
loop_
_audit_author_name
_audit_author_address
'stewartiacid F'
;Fudan university
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H50 O6, H2 O'
_chemical_formula_sum            'C31 H52 O7'
_chemical_formula_weight         536.72
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   30.9220(6)
_cell_length_b                   13.9294(3)
_cell_length_c                   14.7361(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9170(10)
_cell_angle_gamma                90
_cell_volume                     6039.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.873
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1510 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.7472. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48612
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.014
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9888
_reflns_number_total             11459
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 3901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         11459
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1857P)²+5.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq, Uanis(O2S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB)
3.b Ternary CH refined with riding coordinates:
 C3(H3A), C5(H5A), C9(H9), C11(H11), C18(H18), C19(H19), C20(H20), C22(H22),
 C3A(H3AB), C5A(H5AB), C9A(H9A), C11A(H11A), C18A(H18A), C19A(H19A), C20A(H20A),
  C22A(H22A)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,
 H16B), C21(H21A,H21B), C1A(H1AB,H1AC), C2A(H2AA,H2AB), C6A(H6AB,H6AC),
 C7A(H7AA,H7AB), C15A(H15C,H15D), C16A(H16C,H16D), C21A(H21C,H21D)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O5(H5), O6(H6), O1A(H1AA), O3A(H3AA), O5A(H5AA), O6A(H6AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37249(18) 0.0417(4) 0.7526(7) 0.104(3) Uani 1 1 d . . . . .
H1 H 0.396783 0.016872 0.786946 0.156 Uiso 1 1 calc GR . . . .
O2 O 0.48085(18) 0.0812(5) 0.8856(5) 0.0816(16) Uani 1 1 d . . . . .
O3 O 0.47599(18) 0.1670(4) 0.7577(6) 0.0880(19) Uani 1 1 d . . . . .
H3 H 0.496377 0.208777 0.776741 0.132 Uiso 1 1 calc GR . . . .
O4 O 0.30615(15) 0.5079(4) 0.6894(4) 0.0716(14) Uani 1 1 d . . . . .
O5 O 0.32774(13) 0.6971(3) 0.7065(3) 0.0559(10) Uani 1 1 d . . . . .
H5 H 0.302963 0.667160 0.691256 0.084 Uiso 1 1 calc GR . . . .
O6 O 0.51083(15) 0.9377(4) 0.7982(6) 0.091(2) Uani 1 1 d . . . . .
H6 H 0.511010 0.936641 0.855291 0.137 Uiso 1 1 calc GR . . . .
C1 C 0.33968(18) 0.3058(5) 0.7057(5) 0.0552(15) Uani 1 1 d . . . . .
H1A H 0.309841 0.337552 0.694320 0.066 Uiso 1 1 calc R . . . .
H1B H 0.349171 0.314502 0.647936 0.066 Uiso 1 1 calc R . . . .
C2 C 0.3345(2) 0.1976(5) 0.7221(6) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.322682 0.189142 0.776894 0.081 Uiso 1 1 calc R . . . .
H2B H 0.311956 0.170005 0.665087 0.081 Uiso 1 1 calc R . . . .
C3 C 0.3794(2) 0.1424(5) 0.7418(7) 0.072(2) Uani 1 1 d . . . . .
H3A H 0.390313 0.150656 0.685107 0.087 Uiso 1 1 calc R . . . .
C4 C 0.4156(2) 0.1835(4) 0.8283(6) 0.0632(18) Uani 1 1 d . . . . .
C5 C 0.41910(17) 0.2941(4) 0.8125(5) 0.0494(14) Uani 1 1 d . . . . .
H5A H 0.428359 0.299634 0.753347 0.059 Uiso 1 1 calc R . . . .
C6 C 0.45825(18) 0.3393(4) 0.8910(5) 0.0508(13) Uani 1 1 d . . . . .
H6A H 0.448645 0.352131 0.948076 0.061 Uiso 1 1 calc R . . . .
H6B H 0.484532 0.294909 0.909457 0.061 Uiso 1 1 calc R . . . .
C7 C 0.47145(17) 0.4324(4) 0.8531(5) 0.0485(12) Uani 1 1 d . . . . .
H7A H 0.482274 0.417830 0.797937 0.058 Uiso 1 1 calc R . . . .
H7B H 0.496977 0.462040 0.903182 0.058 Uiso 1 1 calc R . . . .
C8 C 0.43196(15) 0.5055(4) 0.8216(4) 0.0414(11) Uani 1 1 d . . . . .
C9 C 0.38661(16) 0.4568(4) 0.7602(4) 0.0434(12) Uani 1 1 d . . . . .
H9 H 0.389824 0.447941 0.695258 0.052 Uiso 1 1 calc R . . . .
C10 C 0.37502(16) 0.3548(4) 0.7917(4) 0.0469(13) Uani 1 1 d . . . . .
C11 C 0.34901(17) 0.5339(5) 0.7486(5) 0.0535(14) Uani 1 1 d . . . . .
H11 H 0.345294 0.539660 0.813387 0.064 Uiso 1 1 calc R . . . .
C12 C 0.36309(16) 0.6328(4) 0.7271(4) 0.0462(12) Uani 1 1 d . . . . .
C13 C 0.40510(17) 0.6608(4) 0.7300(4) 0.0456(12) Uani 1 1 d . . . . .
C14 C 0.44384(16) 0.5864(4) 0.7594(4) 0.0430(11) Uani 1 1 d . . . . .
C15 C 0.48896(16) 0.6350(4) 0.8195(5) 0.0549(15) Uani 1 1 d . . . . .
H15A H 0.488479 0.641537 0.886100 0.066 Uiso 1 1 calc R . . . .
H15B H 0.514630 0.592274 0.820176 0.066 Uiso 1 1 calc R . . . .
C16 C 0.49769(18) 0.7341(4) 0.7835(6) 0.0628(18) Uani 1 1 d . . . . .
H16A H 0.502940 0.726970 0.720839 0.075 Uiso 1 1 calc R . . . .
H16B H 0.525516 0.761952 0.828565 0.075 Uiso 1 1 calc R . . . .
C17 C 0.45766(18) 0.8031(4) 0.7732(5) 0.0553(15) Uani 1 1 d . . . . .
C18 C 0.41415(18) 0.7608(4) 0.7010(5) 0.0526(14) Uani 1 1 d . . . . .
H18 H 0.388262 0.801475 0.705681 0.063 Uiso 1 1 calc R . . . .
C19 C 0.4141(2) 0.7672(6) 0.5935(6) 0.0697(19) Uani 1 1 d . . . . .
H19 H 0.439191 0.725189 0.586825 0.084 Uiso 1 1 calc R . . . .
C20 C 0.4242(3) 0.8707(8) 0.5685(8) 0.095(3) Uani 1 1 d . . . . .
H20 H 0.399606 0.913587 0.576144 0.114 Uiso 1 1 calc R . . . .
C21 C 0.4686(3) 0.9039(6) 0.6356(8) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.474780 0.970143 0.618674 0.103 Uiso 1 1 calc R . . . .
H21B H 0.493275 0.861997 0.628977 0.103 Uiso 1 1 calc R . . . .
C22 C 0.4680(2) 0.9017(5) 0.7379(8) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.443796 0.947101 0.743078 0.092 Uiso 1 1 calc R . . . .
C23 C 0.4615(2) 0.1390(5) 0.8311(6) 0.0640(19) Uani 1 1 d . . . . .
C24 C 0.4076(3) 0.1565(6) 0.9237(7) 0.076(2) Uani 1 1 d . . . . .
H24A H 0.412927 0.087640 0.935528 0.114 Uiso 1 1 calc GR . . . .
H24B H 0.376155 0.171822 0.920259 0.114 Uiso 1 1 calc GR . . . .
H24C H 0.428494 0.192974 0.975812 0.114 Uiso 1 1 calc GR . . . .
C25 C 0.3551(2) 0.3576(5) 0.8753(5) 0.0530(14) Uani 1 1 d . . . . .
H25A H 0.379787 0.363180 0.935492 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.337950 0.298477 0.875688 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.334724 0.413007 0.867930 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.4262(2) 0.5468(5) 0.9157(4) 0.0527(13) Uani 1 1 d . . . . .
H26A H 0.406013 0.602840 0.900749 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.455901 0.566032 0.958677 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.412911 0.497634 0.946609 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.4521(2) 0.5461(5) 0.6684(5) 0.0571(15) Uani 1 1 d . . . . .
H27A H 0.423010 0.540006 0.617803 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.466598 0.482965 0.682173 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.471986 0.589943 0.647539 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.4490(2) 0.8174(5) 0.8691(6) 0.0666(18) Uani 1 1 d . . . . .
H28A H 0.421862 0.857068 0.860060 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.475294 0.849534 0.913566 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.444480 0.754875 0.895230 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.3690(3) 0.7270(9) 0.5272(6) 0.094(3) Uani 1 1 d . . . . .
H29A H 0.361722 0.666665 0.553433 0.140 Uiso 1 1 calc GR . . . .
H29B H 0.371899 0.715366 0.463764 0.140 Uiso 1 1 calc GR . . . .
H29C H 0.344580 0.773594 0.522215 0.140 Uiso 1 1 calc GR . . . .
C30 C 0.4243(5) 0.8766(13) 0.4650(10) 0.142(6) Uani 1 1 d . . . . .
H30A H 0.445737 0.829419 0.454302 0.212 Uiso 1 1 calc GR . . . .
H30B H 0.433520 0.941213 0.452073 0.212 Uiso 1 1 calc GR . . . .
H30C H 0.393728 0.863012 0.422209 0.212 Uiso 1 1 calc GR . . . .
C31 C 0.3045(3) 0.5079(6) 0.5955(7) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.273504 0.493079 0.555540 0.122 Uiso 1 1 calc GR . . . .
H31B H 0.325467 0.459359 0.585360 0.122 Uiso 1 1 calc GR . . . .
H31C H 0.313302 0.571334 0.578406 0.122 Uiso 1 1 calc GR . . . .
O1A O 0.6981(2) 1.0292(4) 0.8178(8) 0.123(3) Uani 1 1 d . . . . .
H1AA H 0.678104 1.055376 0.837175 0.185 Uiso 1 1 calc GR . . . .
O2A O 0.61937(19) 0.9940(5) 0.9109(5) 0.0933(19) Uani 1 1 d . . . . .
O3A O 0.59151(16) 0.9012(5) 0.7890(7) 0.110(3) Uani 1 1 d . . . . .
H3AA H 0.567054 0.929014 0.786342 0.165 Uiso 1 1 calc GR . . . .
O4A O 0.74523(13) 0.5669(3) 0.7395(3) 0.0574(11) Uani 1 1 d . . . . .
O5A O 0.72646(14) 0.3759(3) 0.7467(4) 0.0651(13) Uani 1 1 d . . . . .
H5AA H 0.712587 0.338834 0.702314 0.098 Uiso 1 1 calc GR . . . .
O6A O 0.56433(17) 0.1324(3) 0.8011(6) 0.088(2) Uani 1 1 d . . . . .
H6AA H 0.545022 0.093555 0.768221 0.132 Uiso 1 1 calc GR . . . .
C1A C 0.7176(2) 0.7678(5) 0.7646(8) 0.088(3) Uani 1 1 d . . . . .
H1AB H 0.693128 0.762491 0.702878 0.106 Uiso 1 1 calc R . . . .
H1AC H 0.744972 0.736010 0.757540 0.106 Uiso 1 1 calc R . . . .
C2A C 0.7282(3) 0.8753(5) 0.7880(11) 0.118(5) Uani 1 1 d . . . . .
H2AA H 0.753850 0.880773 0.847637 0.142 Uiso 1 1 calc R . . . .
H2AB H 0.737478 0.905417 0.736095 0.142 Uiso 1 1 calc R . . . .
C3A C 0.6874(2) 0.9284(5) 0.7996(10) 0.096(4) Uani 1 1 d . . . . .
H3AB H 0.662265 0.923517 0.737904 0.115 Uiso 1 1 calc R . . . .
C4A C 0.6704(2) 0.8853(4) 0.8769(7) 0.075(2) Uani 1 1 d . . . . .
C5A C 0.66272(17) 0.7753(4) 0.8556(5) 0.0556(16) Uani 1 1 d . . . . .
H5AB H 0.638299 0.771975 0.792703 0.067 Uiso 1 1 calc R . . . .
C6A C 0.6424(2) 0.7267(4) 0.9253(5) 0.0567(15) Uani 1 1 d . . . . .
H6AB H 0.666567 0.710782 0.985132 0.068 Uiso 1 1 calc R . . . .
H6AC H 0.620269 0.770023 0.940927 0.068 Uiso 1 1 calc R . . . .
C7A C 0.61892(17) 0.6365(4) 0.8788(4) 0.0433(11) Uani 1 1 d . . . . .
H7AA H 0.594393 0.654114 0.820098 0.052 Uiso 1 1 calc R . . . .
H7AB H 0.604642 0.604878 0.922557 0.052 Uiso 1 1 calc R . . . .
C8A C 0.65089(15) 0.5647(3) 0.8528(4) 0.0375(10) Uani 1 1 d . . . . .
C9A C 0.68217(16) 0.6144(4) 0.8024(5) 0.0457(12) Uani 1 1 d . . . . .
H9A H 0.662560 0.625927 0.735341 0.055 Uiso 1 1 calc R . . . .
C10A C 0.70282(17) 0.7161(4) 0.8410(6) 0.0614(18) Uani 1 1 d . . . . .
C11A C 0.71701(16) 0.5383(4) 0.7951(5) 0.0508(13) Uani 1 1 d . . . . .
H11A H 0.737883 0.529570 0.861493 0.061 Uiso 1 1 calc R . . . .
C12A C 0.69629(16) 0.4404(4) 0.7641(4) 0.0444(12) Uani 1 1 d . . . . .
C13A C 0.65376(16) 0.4141(4) 0.7564(4) 0.0415(11) Uani 1 1 d . . . . .
C14A C 0.62186(15) 0.4854(3) 0.7835(4) 0.0371(10) Uani 1 1 d . . . . .
C15A C 0.59169(17) 0.4325(4) 0.8349(4) 0.0427(11) Uani 1 1 d . . . . .
H15C H 0.609690 0.423224 0.902599 0.051 Uiso 1 1 calc R . . . .
H15D H 0.565612 0.474338 0.833410 0.051 Uiso 1 1 calc R . . . .
C16A C 0.57337(18) 0.3351(4) 0.7929(5) 0.0507(14) Uani 1 1 d . . . . .
H16C H 0.551929 0.344323 0.728041 0.061 Uiso 1 1 calc R . . . .
H16D H 0.556478 0.305219 0.832778 0.061 Uiso 1 1 calc R . . . .
C17A C 0.61186(18) 0.2678(4) 0.7878(5) 0.0534(15) Uani 1 1 d . . . . .
C18A C 0.63696(17) 0.3129(4) 0.7213(5) 0.0479(13) Uani 1 1 d . . . . .
H18A H 0.664622 0.272885 0.728194 0.057 Uiso 1 1 calc R . . . .
C19A C 0.6091(2) 0.3126(6) 0.6131(6) 0.0663(19) Uani 1 1 d . . . . .
H19A H 0.581559 0.353363 0.605291 0.080 Uiso 1 1 calc R . . . .
C20A C 0.5926(3) 0.2110(7) 0.5791(8) 0.092(3) Uani 1 1 d . . . . .
H20A H 0.619910 0.169259 0.588766 0.111 Uiso 1 1 calc R . . . .
C21A C 0.5646(3) 0.1707(7) 0.6407(8) 0.093(3) Uani 1 1 d . . . . .
H21C H 0.537244 0.210970 0.632089 0.112 Uiso 1 1 calc R . . . .
H21D H 0.554437 0.104856 0.619313 0.112 Uiso 1 1 calc R . . . .
C22A C 0.5919(2) 0.1687(4) 0.7449(7) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.617861 0.123372 0.752652 0.089 Uiso 1 1 calc R . . . .
C23A C 0.6242(2) 0.9319(4) 0.8648(6) 0.0618(17) Uani 1 1 d . . . . .
C24A C 0.7023(3) 0.9098(6) 0.9741(11) 0.133(6) Uani 1 1 d . . . . .
H24D H 0.704657 0.979682 0.981377 0.199 Uiso 1 1 calc GR . . . .
H24E H 0.732381 0.882783 0.980834 0.199 Uiso 1 1 calc GR . . . .
H24F H 0.690572 0.882726 1.023308 0.199 Uiso 1 1 calc GR . . . .
C25A C 0.7448(2) 0.7073(5) 0.9318(8) 0.093(3) Uani 1 1 d . . . . .
H25D H 0.735072 0.683948 0.985098 0.140 Uiso 1 1 calc GR . . . .
H25E H 0.759253 0.770299 0.947788 0.140 Uiso 1 1 calc GR . . . .
H25F H 0.766672 0.661969 0.919581 0.140 Uiso 1 1 calc GR . . . .
C26A C 0.6798(2) 0.5194(4) 0.9484(5) 0.0571(15) Uani 1 1 d . . . . .
H26D H 0.659812 0.497541 0.984391 0.086 Uiso 1 1 calc GR . . . .
H26E H 0.701107 0.567376 0.985786 0.086 Uiso 1 1 calc GR . . . .
H26F H 0.696906 0.464599 0.935269 0.086 Uiso 1 1 calc GR . . . .
C27A C 0.59012(17) 0.5298(4) 0.6909(4) 0.0449(11) Uani 1 1 d . . . . .
H27D H 0.608160 0.551080 0.650443 0.067 Uiso 1 1 calc GR . . . .
H27E H 0.574080 0.584856 0.706830 0.067 Uiso 1 1 calc GR . . . .
H27F H 0.567963 0.481632 0.656792 0.067 Uiso 1 1 calc GR . . . .
C28A C 0.6462(2) 0.2507(5) 0.8849(6) 0.0623(17) Uani 1 1 d . . . . .
H28D H 0.668739 0.203665 0.879097 0.093 Uiso 1 1 calc GR . . . .
H28E H 0.630551 0.226270 0.928766 0.093 Uiso 1 1 calc GR . . . .
H28F H 0.661450 0.311266 0.909562 0.093 Uiso 1 1 calc GR . . . .
C29A C 0.6358(3) 0.3568(8) 0.5512(6) 0.083(2) Uani 1 1 d . . . . .
H29D H 0.644281 0.422943 0.571829 0.124 Uiso 1 1 calc GR . . . .
H29E H 0.616839 0.356791 0.484244 0.124 Uiso 1 1 calc GR . . . .
H29F H 0.663321 0.318968 0.557867 0.124 Uiso 1 1 calc GR . . . .
C30A C 0.5655(5) 0.2093(11) 0.4723(9) 0.127(5) Uani 1 1 d . . . . .
H30D H 0.538162 0.248941 0.461022 0.191 Uiso 1 1 calc GR . . . .
H30E H 0.556646 0.143082 0.452481 0.191 Uiso 1 1 calc GR . . . .
H30F H 0.584390 0.234645 0.435258 0.191 Uiso 1 1 calc GR . . . .
C31A C 0.7232(2) 0.5697(6) 0.6442(6) 0.0706(19) Uani 1 1 d . . . . .
H31D H 0.737913 0.616862 0.613984 0.106 Uiso 1 1 calc GR . . . .
H31E H 0.691426 0.588116 0.633374 0.106 Uiso 1 1 calc GR . . . .
H31F H 0.724411 0.506200 0.616447 0.106 Uiso 1 1 calc GR . . . .
O1S O 0.8027(3) 0.3978(8) 0.6897(10) 0.160(4) Uani 1 1 d . U . . .
H1SA H 0.807881 0.344346 0.664124 0.240 Uiso 1 1 d R . . . .
H1SB H 0.823950 0.436506 0.684694 0.240 Uiso 1 1 d R . . . .
O2S O 0.2586(3) 0.6776(6) 0.7877(9) 0.137(4) Uani 1 1 d . U . . .
H2SA H 0.237288 0.711550 0.799088 0.206 Uiso 1 1 d R . . . .
H2SB H 0.254688 0.619970 0.806518 0.206 Uiso 1 1 d R . . . .


_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 H1 0.8400 . ?
O1 C3 1.436(9) . ?
O2 C23 1.165(10) . ?
O3 H3 0.8400 . ?
O3 C23 1.349(10) . ?
O4 C11 1.392(7) . ?
O4 C31 1.369(11) . ?
O5 H5 0.8400 . ?
O5 C12 1.374(6) . ?
O6 H6 0.8400 . ?
O6 C22 1.439(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.542(10) . ?
C1 C10 1.553(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(9) . ?
C3 H3A 1.0000 . ?
C3 C4 1.526(11) . ?
C4 C5 1.567(8) . ?
C4 C23 1.538(8) . ?
C4 C24 1.548(12) . ?
C5 H5A 1.0000 . ?
C5 C6 1.529(8) . ?
C5 C10 1.552(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.547(7) . ?
C8 C9 1.570(7) . ?
C8 C14 1.566(8) . ?
C8 C26 1.562(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.570(8) . ?
C9 C11 1.553(7) . ?
C10 C25 1.539(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.507(9) . ?
C12 C13 1.345(7) . ?
C13 C14 1.542(7) . ?
C13 C18 1.508(8) . ?
C14 C15 1.559(7) . ?
C14 C27 1.546(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.537(7) . ?
C17 C18 1.551(8) . ?
C17 C22 1.537(9) . ?
C17 C28 1.530(11) . ?
C18 H18 1.0000 . ?
C18 C19 1.587(10) . ?
C19 H19 1.0000 . ?
C19 C20 1.543(13) . ?
C19 C29 1.542(12) . ?
C20 H20 1.0000 . ?
C20 C21 1.496(15) . ?
C20 C30 1.529(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(14) . ?
C22 H22 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1A H1AA 0.8400 . ?
O1A C3A 1.448(9) . ?
O2A C23A 1.140(9) . ?
O3A H3AA 0.8400 . ?
O3A C23A 1.326(10) . ?
O4A C11A 1.425(7) . ?
O4A C31A 1.361(9) . ?
O5A H5AA 0.8400 . ?
O5A C12A 1.375(6) . ?
O6A H6AA 0.8400 . ?
O6A C22A 1.450(9) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A C2A 1.548(12) . ?
C1A C10A 1.520(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.517(10) . ?
C3A H3AB 1.0000 . ?
C3A C4A 1.517(14) . ?
C4A C5A 1.568(8) . ?
C4A C23A 1.526(9) . ?
C4A C24A 1.508(14) . ?
C5A H5AB 1.0000 . ?
C5A C6A 1.520(10) . ?
C5A C10A 1.558(8) . ?
C6A H6AB 0.9900 . ?
C6A H6AC 0.9900 . ?
C6A C7A 1.506(8) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.535(7) . ?
C8A C9A 1.553(7) . ?
C8A C14A 1.582(7) . ?
C8A C26A 1.551(7) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.586(8) . ?
C9A C11A 1.538(7) . ?
C10A C25A 1.557(10) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.517(8) . ?
C12A C13A 1.336(7) . ?
C13A C14A 1.537(6) . ?
C13A C18A 1.535(7) . ?
C14A C15A 1.555(6) . ?
C14A C27A 1.544(7) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.526(7) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.535(6) . ?
C17A C18A 1.557(8) . ?
C17A C22A 1.564(8) . ?
C17A C28A 1.515(11) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.562(10) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.536(10) . ?
C19A C29A 1.535(11) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.540(14) . ?
C20A C30A 1.539(18) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.507(15) . ?
C22A H22A 1.0000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O1S H1SA 0.8706 . ?
O1S H1SB 0.8698 . ?
O2S H2SA 0.8697 . ?
O2S H2SB 0.8701 . ?

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
C3 O1 H1 109.5 . . ?
C23 O3 H3 109.5 . . ?
C31 O4 C11 111.4(6) . . ?
C12 O5 H5 109.5 . . ?
C22 O6 H6 109.5 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 C10 112.5(6) . . ?
C10 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.8(5) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C3 C2 110.8(5) . . ?
O1 C3 H3A 107.7 . . ?
O1 C3 C4 111.7(8) . . ?
C2 C3 H3A 107.7 . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 H3A 107.7 . . ?
C3 C4 C5 108.1(6) . . ?
C3 C4 C23 107.8(5) . . ?
C3 C4 C24 112.7(6) . . ?
C23 C4 C5 107.2(5) . . ?
C23 C4 C24 106.4(6) . . ?
C24 C4 C5 114.3(6) . . ?
C4 C5 H5A 104.8 . . ?
C6 C5 C4 111.5(6) . . ?
C6 C5 H5A 104.8 . . ?
C6 C5 C10 111.6(4) . . ?
C10 C5 C4 117.9(4) . . ?
C10 C5 H5A 104.8 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 C5 108.2(5) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.3(4) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 C9 111.8(4) . . ?
C7 C8 C14 110.1(4) . . ?
C7 C8 C26 105.8(5) . . ?
C14 C8 C9 107.6(4) . . ?
C26 C8 C9 110.2(4) . . ?
C26 C8 C14 111.4(4) . . ?
C8 C9 H9 105.7 . . ?
C8 C9 C10 117.7(5) . . ?
C10 C9 H9 105.7 . . ?
C11 C9 C8 105.7(4) . . ?
C11 C9 H9 105.7 . . ?
C11 C9 C10 115.3(4) . . ?
C1 C10 C9 108.9(5) . . ?
C5 C10 C1 106.1(4) . . ?
C5 C10 C9 106.5(4) . . ?
C25 C10 C1 108.0(4) . . ?
C25 C10 C5 113.6(5) . . ?
C25 C10 C9 113.4(5) . . ?
O4 C11 C9 115.2(5) . . ?
O4 C11 H11 104.6 . . ?
O4 C11 C12 112.8(6) . . ?
C9 C11 H11 104.6 . . ?
C12 C11 C9 113.6(4) . . ?
C12 C11 H11 104.6 . . ?
O5 C12 C11 112.4(4) . . ?
C13 C12 O5 120.9(5) . . ?
C13 C12 C11 126.7(5) . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 C18 121.4(5) . . ?
C18 C13 C14 120.3(4) . . ?
C13 C14 C8 110.3(4) . . ?
C13 C14 C15 110.5(4) . . ?
C13 C14 C27 108.8(5) . . ?
C15 C14 C8 108.1(5) . . ?
C27 C14 C8 112.2(4) . . ?
C27 C14 C15 107.0(5) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.6(5) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.0(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 C18 109.5(5) . . ?
C16 C17 C22 110.3(5) . . ?
C22 C17 C18 109.5(6) . . ?
C28 C17 C16 110.8(6) . . ?
C28 C17 C18 108.8(5) . . ?
C28 C17 C22 108.0(6) . . ?
C13 C18 C17 110.7(5) . . ?
C13 C18 H18 106.4 . . ?
C13 C18 C19 113.0(5) . . ?
C17 C18 H18 106.4 . . ?
C17 C18 C19 113.4(5) . . ?
C19 C18 H18 106.4 . . ?
C18 C19 H19 107.7 . . ?
C20 C19 C18 110.7(7) . . ?
C20 C19 H19 107.7 . . ?
C29 C19 C18 109.6(6) . . ?
C29 C19 H19 107.7 . . ?
C29 C19 C20 113.4(7) . . ?
C19 C20 H20 108.4 . . ?
C21 C20 C19 110.0(7) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C30 111.0(8) . . ?
C30 C20 C19 110.6(11) . . ?
C30 C20 H20 108.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.3(6) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
O6 C22 C17 110.5(6) . . ?
O6 C22 C21 108.5(6) . . ?
O6 C22 H22 107.5 . . ?
C17 C22 H22 107.5 . . ?
C21 C22 C17 114.9(7) . . ?
C21 C22 H22 107.5 . . ?
O2 C23 O3 121.8(6) . . ?
O2 C23 C4 124.8(7) . . ?
O3 C23 C4 113.1(7) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3A O1A H1AA 109.5 . . ?
C23A O3A H3AA 109.5 . . ?
C31A O4A C11A 113.7(5) . . ?
C12A O5A H5AA 109.5 . . ?
C22A O6A H6AA 109.5 . . ?
H1AB C1A H1AC 107.8 . . ?
C2A C1A H1AB 109.1 . . ?
C2A C1A H1AC 109.1 . . ?
C10A C1A H1AB 109.1 . . ?
C10A C1A H1AC 109.1 . . ?
C10A C1A C2A 112.6(9) . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 111.8(6) . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
O1A C3A C2A 110.1(5) . . ?
O1A C3A H3AB 107.7 . . ?
O1A C3A C4A 110.9(9) . . ?
C2A C3A H3AB 107.7 . . ?
C4A C3A C2A 112.6(7) . . ?
C4A C3A H3AB 107.7 . . ?
C3A C4A C5A 107.6(7) . . ?
C3A C4A C23A 105.8(6) . . ?
C23A C4A C5A 108.3(5) . . ?
C24A C4A C3A 110.3(8) . . ?
C24A C4A C5A 115.2(7) . . ?
C24A C4A C23A 109.3(8) . . ?
C4A C5A H5AB 104.7 . . ?
C6A C5A C4A 111.6(6) . . ?
C6A C5A H5AB 104.7 . . ?
C6A C5A C10A 111.8(5) . . ?
C10A C5A C4A 117.9(5) . . ?
C10A C5A H5AB 104.7 . . ?
C5A C6A H6AB 110.2 . . ?
C5A C6A H6AC 110.2 . . ?
H6AB C6A H6AC 108.5 . . ?
C7A C6A C5A 107.7(5) . . ?
C7A C6A H6AB 110.2 . . ?
C7A C6A H6AC 110.2 . . ?
C6A C7A H7AA 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
C6A C7A C8A 113.6(4) . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C7A C8A C9A 111.8(4) . . ?
C7A C8A C14A 109.6(4) . . ?
C7A C8A C26A 106.0(5) . . ?
C9A C8A C14A 108.4(4) . . ?
C9A C8A C26A 110.2(4) . . ?
C26A C8A C14A 110.9(4) . . ?
C8A C9A H9A 105.5 . . ?
C8A C9A C10A 117.9(5) . . ?
C10A C9A H9A 105.5 . . ?
C11A C9A C8A 106.1(4) . . ?
C11A C9A H9A 105.5 . . ?
C11A C9A C10A 115.3(4) . . ?
C1A C10A C5A 106.5(5) . . ?
C1A C10A C9A 109.7(7) . . ?
C1A C10A C25A 108.2(6) . . ?
C5A C10A C9A 105.8(4) . . ?
C25A C10A C5A 114.4(7) . . ?
C25A C10A C9A 112.0(5) . . ?
O4A C11A C9A 114.4(5) . . ?
O4A C11A H11A 105.7 . . ?
O4A C11A C12A 110.8(5) . . ?
C9A C11A H11A 105.7 . . ?
C12A C11A C9A 113.6(4) . . ?
C12A C11A H11A 105.7 . . ?
O5A C12A C11A 113.3(4) . . ?
C13A C12A O5A 120.8(5) . . ?
C13A C12A C11A 125.9(5) . . ?
C12A C13A C14A 119.6(5) . . ?
C12A C13A C18A 120.2(4) . . ?
C18A C13A C14A 120.2(4) . . ?
C13A C14A C8A 109.7(4) . . ?
C13A C14A C15A 110.5(4) . . ?
C13A C14A C27A 108.2(4) . . ?
C15A C14A C8A 108.8(4) . . ?
C27A C14A C8A 111.8(4) . . ?
C27A C14A C15A 107.8(4) . . ?
C14A C15A H15C 108.5 . . ?
C14A C15A H15D 108.5 . . ?
H15C C15A H15D 107.5 . . ?
C16A C15A C14A 115.3(4) . . ?
C16A C15A H15C 108.5 . . ?
C16A C15A H15D 108.5 . . ?
C15A C16A H16C 109.3 . . ?
C15A C16A H16D 109.3 . . ?
C15A C16A C17A 111.5(4) . . ?
H16C C16A H16D 108.0 . . ?
C17A C16A H16C 109.3 . . ?
C17A C16A H16D 109.3 . . ?
C16A C17A C18A 109.1(5) . . ?
C16A C17A C22A 110.1(4) . . ?
C18A C17A C22A 108.3(5) . . ?
C28A C17A C16A 112.2(5) . . ?
C28A C17A C18A 108.5(5) . . ?
C28A C17A C22A 108.6(6) . . ?
C13A C18A C17A 110.0(4) . . ?
C13A C18A H18A 106.7 . . ?
C13A C18A C19A 111.7(5) . . ?
C17A C18A H18A 106.7 . . ?
C17A C18A C19A 114.6(5) . . ?
C19A C18A H18A 106.7 . . ?
C18A C19A H19A 107.4 . . ?
C20A C19A C18A 111.1(7) . . ?
C20A C19A H19A 107.4 . . ?
C29A C19A C18A 112.2(6) . . ?
C29A C19A H19A 107.4 . . ?
C29A C19A C20A 111.2(6) . . ?
C19A C20A H20A 107.9 . . ?
C19A C20A C21A 109.5(6) . . ?
C19A C20A C30A 111.7(10) . . ?
C21A C20A H20A 107.9 . . ?
C21A C20A C30A 111.7(7) . . ?
C30A C20A H20A 107.9 . . ?
C20A C21A H21C 109.3 . . ?
C20A C21A H21D 109.3 . . ?
H21C C21A H21D 108.0 . . ?
C22A C21A C20A 111.6(6) . . ?
C22A C21A H21C 109.3 . . ?
C22A C21A H21D 109.3 . . ?
O6A C22A C17A 107.8(6) . . ?
O6A C22A C21A 110.2(6) . . ?
O6A C22A H22A 107.9 . . ?
C17A C22A H22A 107.9 . . ?
C21A C22A C17A 115.0(7) . . ?
C21A C22A H22A 107.9 . . ?
O2A C23A O3A 122.7(6) . . ?
O2A C23A C4A 122.9(7) . . ?
O3A C23A C4A 113.9(7) . . ?
C4A C24A H24D 109.5 . . ?
C4A C24A H24E 109.5 . . ?
C4A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C10A C25A H25D 109.5 . . ?
C10A C25A H25E 109.5 . . ?
C10A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C8A C26A H26D 109.5 . . ?
C8A C26A H26E 109.5 . . ?
C8A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C14A C27A H27D 109.5 . . ?
C14A C27A H27E 109.5 . . ?
C14A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C17A C28A H28D 109.5 . . ?
C17A C28A H28E 109.5 . . ?
C17A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C19A C29A H29D 109.5 . . ?
C19A C29A H29E 109.5 . . ?
C19A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C20A C30A H30D 109.5 . . ?
C20A C30A H30E 109.5 . . ?
C20A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O4A C31A H31D 109.5 . . ?
O4A C31A H31E 109.5 . . ?
O4A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
H1SA O1S H1SB 104.5 . . ?
H2SA O2S H2SB 104.5 . . ?

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
O5 H5 O2S 0.84 2.26 2.765(8) 118.6 .
O3A H3AA O6 0.84 1.80 2.590(7) 155.1 .
O1S H1SA O5 0.87 2.18 2.890(11) 139.0 3_545

_olex2_submission_special_instructions 'No special instructions were received'
