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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mj19799_0m
_database_code_depnum_ccdc_archive 'CCDC 2010767'
loop_
_audit_author_name
_audit_author_address
'Bin Zhou'
;shanghai institute of material medica
China
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_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         'C38 H48 O5'
_chemical_formula_sum            'C38 H48 O5'
_chemical_formula_weight         584.76
_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                   46.6254(9)
_cell_length_b                   6.72390(10)
_cell_length_c                   10.3609(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1270(10)
_cell_angle_gamma                90
_cell_volume                     3229.63(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.910
_cell_measurement_theta_min      3.318
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1377 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.7726. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21379
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.885
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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         0.811
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5208
_reflns_number_total             6014
_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         0.319
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+1.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1514
_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. Uiso/Uaniso restraints and constraints
C25 \\sim C27 \\sim C26 \\sim O5: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C5(H5A), C7(H7), C9(H9), C17(H17), C20(H20), C22(H22), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C26(H26A,H26B),
 C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C12(H12), C24(H24), C1'(H1'), C2'(H2'), C4'(H4'), C5'(H5'),
 C6'(H6'), C7'(H7'), C8'(H8')
3.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
3.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
3.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_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 0.35471(6) 0.5193(5) 0.4653(3) 0.0722(7) Uani 1 1 d . . . . .
H1 H 0.357563 0.483959 0.390000 0.108 Uiso 1 1 calc GR . . . .
O2 O 0.24985(7) 1.3248(5) 0.7428(4) 0.0861(9) Uani 1 1 d . . . . .
O3 O 0.21833(5) 1.0957(5) 0.7869(3) 0.0741(8) Uani 1 1 d . . . . .
O4 O 0.25834(8) 0.6630(5) 0.8933(3) 0.0804(8) Uani 1 1 d . . . . .
H4 H 0.255710 0.550195 0.859225 0.121 Uiso 1 1 calc GR . . . .
O5 O 0.12630(12) 0.7318(11) 0.7077(6) 0.182(3) Uani 1 1 d . U . . .
H5 H 0.119474 0.640818 0.658010 0.274 Uiso 1 1 calc R . . . .
C1 C 0.41001(7) 0.4567(6) 0.8533(3) 0.0538(8) Uani 1 1 d . . . . .
H1A H 0.408757 0.511879 0.941110 0.065 Uiso 1 1 calc R . . . .
H1B H 0.394848 0.353920 0.837196 0.065 Uiso 1 1 calc R . . . .
C2 C 0.43898(7) 0.3610(6) 0.8497(4) 0.0578(9) Uani 1 1 d . . . . .
H2 H 0.447068 0.293534 0.925570 0.069 Uiso 1 1 calc R . . . .
C3 C 0.45420(7) 0.3637(6) 0.7481(3) 0.0564(9) Uani 1 1 d . . . . .
C4 C 0.44335(7) 0.4639(6) 0.6187(3) 0.0578(9) Uani 1 1 d . . . . .
C5 C 0.41151(7) 0.5356(6) 0.6221(3) 0.0520(8) Uani 1 1 d . . . . .
H5A H 0.399513 0.412456 0.609454 0.062 Uiso 1 1 calc R . . . .
C6 C 0.40125(7) 0.6695(7) 0.5067(3) 0.0599(9) Uani 1 1 d . . . . .
H6A H 0.411500 0.798492 0.516423 0.072 Uiso 1 1 calc R . . . .
H6B H 0.406255 0.606494 0.425670 0.072 Uiso 1 1 calc R . . . .
C7 C 0.36902(8) 0.7066(6) 0.4956(3) 0.0597(9) Uani 1 1 d . . . . .
H7 H 0.363874 0.800354 0.421822 0.072 Uiso 1 1 calc R . . . .
C8 C 0.35939(7) 0.7992(5) 0.6198(3) 0.0512(7) Uani 1 1 d . . . . .
C9 C 0.37132(7) 0.6707(5) 0.7386(3) 0.0487(7) Uani 1 1 d . . . . .
H9 H 0.361694 0.538471 0.723943 0.058 Uiso 1 1 calc R . . . .
C10 C 0.40421(6) 0.6240(5) 0.7527(3) 0.0496(7) Uani 1 1 d . . . . .
C11 C 0.36012(7) 0.7513(6) 0.8596(3) 0.0540(8) Uani 1 1 d . . . . .
H11 H 0.372440 0.748671 0.938747 0.065 Uiso 1 1 calc R . . . .
C12 C 0.33372(7) 0.8258(6) 0.8598(3) 0.0558(8) Uani 1 1 d . . . . .
H12 H 0.327745 0.874181 0.938805 0.067 Uiso 1 1 calc R . . . .
C13 C 0.31331(7) 0.8352(5) 0.7394(3) 0.0509(7) Uani 1 1 d . . . . .
C14 C 0.32619(7) 0.8057(6) 0.6127(3) 0.0523(8) Uani 1 1 d . . . . .
C15 C 0.30892(8) 0.9338(7) 0.5111(4) 0.0656(10) Uani 1 1 d . . . . .
H15A H 0.303651 0.856889 0.430579 0.079 Uiso 1 1 calc R . . . .
H15B H 0.320216 1.051842 0.489851 0.079 Uiso 1 1 calc R . . . .
C16 C 0.28176(8) 0.9969(8) 0.5726(4) 0.0675(10) Uani 1 1 d . . . . .
H16A H 0.265927 0.900465 0.551170 0.081 Uiso 1 1 calc R . . . .
H16B H 0.275203 1.130188 0.541423 0.081 Uiso 1 1 calc R . . . .
C17 C 0.29093(7) 1.0002(6) 0.7196(3) 0.0554(8) Uani 1 1 d . . . . .
H17 H 0.301373 1.128482 0.739049 0.066 Uiso 1 1 calc R . . . .
C18 C 0.36985(8) 1.0157(6) 0.6320(4) 0.0636(9) Uani 1 1 d . . . . .
H18A H 0.362126 1.078583 0.706333 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.363111 1.088449 0.552543 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.390974 1.018276 0.644927 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.42305(8) 0.8028(6) 0.8007(4) 0.0603(9) Uani 1 1 d . . . . .
H19A H 0.442325 0.755948 0.834189 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.414209 0.871219 0.870032 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.424610 0.894989 0.728557 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.26651(7) 0.9918(5) 0.8072(3) 0.0524(8) Uani 1 1 d . . . . .
H20 H 0.275323 1.010597 0.898684 0.063 Uiso 1 1 calc R . . . .
C21 C 0.24520(8) 1.1577(6) 0.7767(4) 0.0623(9) Uani 1 1 d . . . . .
C22 C 0.24737(8) 0.8103(5) 0.8046(3) 0.0555(8) Uani 1 1 d . . . . .
H22 H 0.244329 0.754049 0.714847 0.067 Uiso 1 1 calc R . . . .
C23 C 0.21934(8) 0.8965(7) 0.8430(4) 0.0635(10) Uani 1 1 d . . . . .
H23 H 0.220606 0.907173 0.939699 0.076 Uiso 1 1 calc R . . . .
C24 C 0.19276(9) 0.7849(10) 0.7950(4) 0.0923(17) Uani 1 1 d . . . . .
H24 H 0.193048 0.715338 0.715375 0.111 Uiso 1 1 calc R . . . .
C25 C 0.16902(8) 0.7729(8) 0.8516(5) 0.0755(11) Uani 1 1 d . U . . .
C26 C 0.14337(11) 0.6606(12) 0.7933(6) 0.1135(18) Uani 1 1 d . U . . .
H26A H 0.150601 0.535176 0.758590 0.136 Uiso 1 1 calc R . . . .
H26B H 0.132123 0.623359 0.865430 0.136 Uiso 1 1 calc R . . . .
C27 C 0.16661(15) 0.8505(14) 0.9837(8) 0.152(3) Uani 1 1 d . U . . .
H27A H 0.162960 0.740085 1.041531 0.229 Uiso 1 1 calc GR . . . .
H27B H 0.150645 0.945738 0.980763 0.229 Uiso 1 1 calc GR . . . .
H27C H 0.184639 0.917030 1.016424 0.229 Uiso 1 1 calc GR . . . .
C28 C 0.44324(9) 0.3038(8) 0.5125(4) 0.0756(12) Uani 1 1 d . . . . .
H28A H 0.431250 0.191446 0.534252 0.113 Uiso 1 1 calc GR . . . .
H28B H 0.463004 0.257650 0.506787 0.113 Uiso 1 1 calc GR . . . .
H28C H 0.435401 0.360231 0.428941 0.113 Uiso 1 1 calc GR . . . .
C29 C 0.46386(8) 0.6321(8) 0.5864(4) 0.0717(11) Uani 1 1 d . . . . .
H29A H 0.483600 0.580633 0.590546 0.107 Uiso 1 1 calc GR . . . .
H29B H 0.463104 0.740279 0.649352 0.107 Uiso 1 1 calc GR . . . .
H29C H 0.457913 0.682285 0.498867 0.107 Uiso 1 1 calc GR . . . .
C30 C 0.30822(7) 0.6429(6) 0.6638(4) 0.0575(8) Uani 1 1 d . . . . .
H30A H 0.318317 0.522107 0.699326 0.069 Uiso 1 1 calc R . . . .
H30B H 0.288728 0.619417 0.618550 0.069 Uiso 1 1 calc R . . . .
C1' C 0.48218(7) 0.2592(6) 0.7533(4) 0.0623(9) Uani 1 1 d . . . . .
H1' H 0.496352 0.316179 0.705116 0.075 Uiso 1 1 calc R . . . .
C2' C 0.48943(7) 0.0956(6) 0.8177(4) 0.0621(9) Uani 1 1 d . . . . .
H2' H 0.475535 0.042532 0.868992 0.074 Uiso 1 1 calc R . . . .
C3' C 0.51688(7) -0.0154(6) 0.8194(3) 0.0578(8) Uani 1 1 d . . . . .
C4' C 0.54213(8) 0.0688(7) 0.7846(4) 0.0699(11) Uani 1 1 d . . . . .
H4' H 0.542386 0.205648 0.761851 0.084 Uiso 1 1 calc R . . . .
C5' C 0.56681(9) -0.0433(9) 0.7825(5) 0.0844(14) Uani 1 1 d . . . . .
H5' H 0.583825 0.016675 0.757487 0.101 Uiso 1 1 calc R . . . .
C6' C 0.56706(10) -0.2378(9) 0.8157(4) 0.0838(14) Uani 1 1 d . . . . .
H6' H 0.584161 -0.314099 0.813868 0.101 Uiso 1 1 calc R . . . .
C7' C 0.54259(10) -0.3247(8) 0.8519(4) 0.0810(12) Uani 1 1 d . . . . .
H7' H 0.542820 -0.461060 0.875899 0.097 Uiso 1 1 calc R . . . .
C8' C 0.51774(9) -0.2160(7) 0.8538(4) 0.0708(10) Uani 1 1 d . . . . .
H8' H 0.500902 -0.278184 0.878974 0.085 Uiso 1 1 calc 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 C7 1.444(5) . ?
O2 C21 1.204(5) . ?
O3 C21 1.335(5) . ?
O3 C23 1.459(5) . ?
O4 H4 0.8400 . ?
O4 C22 1.410(5) . ?
O5 H5 0.8400 . ?
O5 C26 1.225(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.500(5) . ?
C1 C10 1.538(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.331(5) . ?
C3 C4 1.536(5) . ?
C3 C1' 1.478(5) . ?
C4 C5 1.565(5) . ?
C4 C28 1.539(6) . ?
C4 C29 1.541(6) . ?
C5 H5A 1.0000 . ?
C5 C6 1.533(5) . ?
C5 C10 1.548(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.539(5) . ?
C8 C9 1.557(4) . ?
C8 C14 1.542(4) . ?
C8 C18 1.536(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.557(4) . ?
C9 C11 1.508(5) . ?
C10 C19 1.540(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.329(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.488(5) . ?
C13 C14 1.513(4) . ?
C13 C17 1.522(5) . ?
C13 C30 1.517(5) . ?
C14 C15 1.523(5) . ?
C14 C30 1.508(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.538(5) . ?
C17 H17 1.0000 . ?
C17 C20 1.531(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.505(5) . ?
C20 C22 1.511(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.521(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.488(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.309(6) . ?
C25 C26 1.487(7) . ?
C25 C27 1.481(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
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 0.9900 . ?
C30 H30B 0.9900 . ?
C1' H1' 0.9500 . ?
C1' C2' 1.313(6) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.480(5) . ?
C3' C4' 1.388(5) . ?
C3' C8' 1.395(6) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.378(6) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.352(8) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.369(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.371(6) . ?
C8' H8' 0.9500 . ?

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
C7 O1 H1 109.5 . . ?
C21 O3 C23 109.1(3) . . ?
C22 O4 H4 109.5 . . ?
C26 O5 H5 109.5 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 C10 113.0(3) . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C1 C2 H2 117.6 . . ?
C3 C2 C1 124.8(3) . . ?
C3 C2 H2 117.6 . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 C1' 120.5(3) . . ?
C1' C3 C4 116.6(3) . . ?
C3 C4 C5 109.9(3) . . ?
C3 C4 C28 107.0(3) . . ?
C3 C4 C29 110.9(3) . . ?
C28 C4 C5 107.5(3) . . ?
C28 C4 C29 108.2(3) . . ?
C29 C4 C5 113.0(3) . . ?
C4 C5 H5A 105.1 . . ?
C6 C5 C4 112.4(3) . . ?
C6 C5 H5A 105.1 . . ?
C6 C5 C10 112.2(3) . . ?
C10 C5 C4 115.8(3) . . ?
C10 C5 H5A 105.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.3(3) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
O1 C7 C6 107.7(3) . . ?
O1 C7 H7 108.4 . . ?
O1 C7 C8 111.4(3) . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C8 112.2(3) . . ?
C8 C7 H7 108.4 . . ?
C7 C8 C9 109.0(3) . . ?
C7 C8 C14 110.6(3) . . ?
C14 C8 C9 109.0(2) . . ?
C18 C8 C7 109.5(3) . . ?
C18 C8 C9 112.2(3) . . ?
C18 C8 C14 106.6(3) . . ?
C8 C9 H9 104.9 . . ?
C10 C9 C8 116.8(2) . . ?
C10 C9 H9 104.9 . . ?
C11 C9 C8 109.3(3) . . ?
C11 C9 H9 104.9 . . ?
C11 C9 C10 114.8(3) . . ?
C1 C10 C5 105.8(3) . . ?
C1 C10 C9 108.1(3) . . ?
C1 C10 C19 107.4(3) . . ?
C5 C10 C9 107.6(3) . . ?
C19 C10 C5 114.3(3) . . ?
C19 C10 C9 113.3(3) . . ?
C9 C11 H11 118.7 . . ?
C12 C11 C9 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 116.4(3) . . ?
C12 C13 C17 120.8(3) . . ?
C12 C13 C30 116.6(3) . . ?
C14 C13 C17 108.0(3) . . ?
C14 C13 C30 59.7(2) . . ?
C30 C13 C17 119.0(3) . . ?
C13 C14 C8 116.9(3) . . ?
C13 C14 C15 107.2(3) . . ?
C15 C14 C8 120.2(3) . . ?
C30 C14 C8 123.7(3) . . ?
C30 C14 C13 60.3(2) . . ?
C30 C14 C15 112.4(3) . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C14 C15 C16 105.5(3) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
C15 C16 C17 105.1(3) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C13 C17 C16 103.7(3) . . ?
C13 C17 H17 106.8 . . ?
C13 C17 C20 115.9(3) . . ?
C16 C17 H17 106.8 . . ?
C20 C17 C16 116.2(3) . . ?
C20 C17 H17 106.8 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20 107.5 . . ?
C21 C20 C17 111.4(3) . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C22 102.7(3) . . ?
C22 C20 C17 119.7(3) . . ?
C22 C20 H20 107.5 . . ?
O2 C21 O3 120.9(4) . . ?
O2 C21 C20 128.1(4) . . ?
O3 C21 C20 110.9(3) . . ?
O4 C22 C20 112.6(3) . . ?
O4 C22 H22 110.3 . . ?
O4 C22 C23 111.1(3) . . ?
C20 C22 H22 110.3 . . ?
C20 C22 C23 102.1(3) . . ?
C23 C22 H22 110.3 . . ?
O3 C23 C22 103.8(3) . . ?
O3 C23 H23 109.2 . . ?
O3 C23 C24 109.9(4) . . ?
C22 C23 H23 109.2 . . ?
C24 C23 C22 115.4(4) . . ?
C24 C23 H23 109.2 . . ?
C23 C24 H24 116.7 . . ?
C25 C24 C23 126.6(4) . . ?
C25 C24 H24 116.7 . . ?
C24 C25 C26 122.1(5) . . ?
C24 C25 C27 122.9(4) . . ?
C27 C25 C26 114.7(5) . . ?
O5 C26 C25 121.9(6) . . ?
O5 C26 H26A 106.9 . . ?
O5 C26 H26B 106.9 . . ?
C25 C26 H26A 106.9 . . ?
C25 C26 H26B 106.9 . . ?
H26A C26 H26B 106.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C30 H30A 117.8 . . ?
C13 C30 H30B 117.8 . . ?
C14 C30 C13 60.0(2) . . ?
C14 C30 H30A 117.8 . . ?
C14 C30 H30B 117.8 . . ?
H30A C30 H30B 114.9 . . ?
C3 C1' H1' 116.7 . . ?
C2' C1' C3 126.6(4) . . ?
C2' C1' H1' 116.7 . . ?
C1' C2' H2' 116.4 . . ?
C1' C2' C3' 127.1(4) . . ?
C3' C2' H2' 116.4 . . ?
C4' C3' C2' 123.2(4) . . ?
C4' C3' C8' 117.3(4) . . ?
C8' C3' C2' 119.5(3) . . ?
C3' C4' H4' 119.5 . . ?
C5' C4' C3' 120.9(4) . . ?
C5' C4' H4' 119.5 . . ?
C4' C5' H5' 119.7 . . ?
C6' C5' C4' 120.6(5) . . ?
C6' C5' H5' 119.7 . . ?
C5' C6' H6' 120.1 . . ?
C5' C6' C7' 119.8(4) . . ?
C7' C6' H6' 120.1 . . ?
C6' C7' H7' 119.8 . . ?
C6' C7' C8' 120.5(5) . . ?
C8' C7' H7' 119.8 . . ?
C3' C8' H8' 119.6 . . ?
C7' C8' C3' 120.8(4) . . ?
C7' C8' H8' 119.6 . . ?

_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_mj20056
_audit_block_doi                 10.5517/ccdc.csd.cc25hcfh
_database_code_depnum_ccdc_archive 'CCDC 2010766'
loop_
_audit_author_name
_audit_author_address
'Bin Zhou'
;shanghai institute of material medica
China
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         'C38 H46 O6, C H4 O'
_chemical_formula_sum            'C39 H50 O7'
_chemical_formula_weight         630.79
_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
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                   10.3490(2)
_cell_length_b                   43.8716(9)
_cell_length_c                   7.7286(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3508.99(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.853
_cell_measurement_theta_min      3.507
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1402 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.7820. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            36336
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.924
_diffrn_reflns_theta_min         3.506
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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         0.741
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6214
_reflns_number_total             6629
_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         0.154
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 2463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.013
_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)+(0.0519P)²+0.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0998
_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:
 C5(H5), C7(H7), C9(H9), C17(H17), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B),
 C26(H26A,H26B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C24(H24), C1'(H1'), C4'(H4'), C5'(H5'), C6'(H6'),
 C7'(H7'), C8'(H8')
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C1S(H1SA,H1SB,H1SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O6(H6), O7(H7A)
;
_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 0.28911(18) 0.47883(4) 0.5045(2) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.39324(19) 0.34659(4) 0.8905(3) 0.0606(6) Uani 1 1 d . . . . .
H2 H 0.417802 0.331139 0.835393 0.091 Uiso 1 1 calc GR . . . .
O3 O 0.87181(15) 0.31674(3) 0.2417(2) 0.0389(3) Uani 1 1 d . . . . .
H3 H 0.927958 0.328254 0.285152 0.058 Uiso 1 1 calc GR . . . .
O4 O 1.02908(16) 0.27251(4) 0.4706(3) 0.0529(5) Uani 1 1 d . . . . .
O5 O 0.90575(15) 0.24767(3) 0.2825(2) 0.0441(4) Uani 1 1 d . . . . .
O6 O 0.64602(18) 0.15159(4) 0.0016(3) 0.0545(5) Uani 1 1 d . . . . .
H6 H 0.723537 0.149614 0.031784 0.082 Uiso 1 1 calc GR . . . .
C1 C 0.4216(3) 0.43300(5) 0.5587(3) 0.0490(6) Uani 1 1 d . . . . .
H1A H 0.484515 0.441631 0.475545 0.059 Uiso 1 1 calc R . . . .
H1B H 0.372341 0.416725 0.499305 0.059 Uiso 1 1 calc R . . . .
C2 C 0.3321(3) 0.45720(5) 0.6186(4) 0.0478(6) Uani 1 1 d . . . . .
C3 C 0.2862(3) 0.46210(5) 0.7779(4) 0.0527(7) Uani 1 1 d . . . . .
C4 C 0.3186(3) 0.44214(6) 0.9311(4) 0.0654(9) Uani 1 1 d . . . . .
C5 C 0.3934(3) 0.41351(5) 0.8624(3) 0.0472(6) Uani 1 1 d . . . . .
H5 H 0.326103 0.400106 0.809178 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4534(3) 0.39460(5) 1.0077(3) 0.0584(7) Uani 1 1 d . . . . .
H6A H 0.525300 0.406285 1.060111 0.070 Uiso 1 1 calc R . . . .
H6B H 0.387630 0.391174 1.098677 0.070 Uiso 1 1 calc R . . . .
C7 C 0.5045(3) 0.36384(5) 0.9463(3) 0.0493(6) Uani 1 1 d . . . . .
H7 H 0.545634 0.353116 1.046311 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6035(2) 0.36688(5) 0.8010(3) 0.0357(5) Uani 1 1 d . . . . .
C9 C 0.5467(2) 0.38795(4) 0.6578(3) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.469412 0.376738 0.613287 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4934(2) 0.41965(5) 0.7160(3) 0.0385(5) Uani 1 1 d . . . . .
C11 C 0.6385(2) 0.38927(5) 0.5060(3) 0.0395(5) Uani 1 1 d . . . . .
H11 H 0.649703 0.408064 0.446773 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7039(2) 0.36510(5) 0.4529(3) 0.0372(5) Uani 1 1 d . . . . .
H12 H 0.760295 0.366940 0.356467 0.045 Uiso 1 1 calc R . . . .
C13 C 0.69099(19) 0.33513(4) 0.5410(3) 0.0304(4) Uani 1 1 d . . . . .
C14 C 0.6309(2) 0.33554(4) 0.7194(3) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.6952(2) 0.31033(5) 0.8256(3) 0.0410(5) Uani 1 1 d . . . . .
H15A H 0.629382 0.297973 0.886577 0.049 Uiso 1 1 calc R . . . .
H15B H 0.754937 0.319147 0.912205 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7698(2) 0.29066(5) 0.6938(3) 0.0372(5) Uani 1 1 d . . . . .
H16A H 0.850166 0.282555 0.745955 0.045 Uiso 1 1 calc R . . . .
H16B H 0.716125 0.273331 0.654210 0.045 Uiso 1 1 calc R . . . .
C17 C 0.80127(19) 0.31212(4) 0.5419(3) 0.0314(4) Uani 1 1 d . . . . .
H17 H 0.881901 0.323432 0.572874 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7318(3) 0.37879(6) 0.8754(4) 0.0539(6) Uani 1 1 d . . . . .
H18A H 0.762240 0.364904 0.965950 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.718472 0.399126 0.924677 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.796383 0.379922 0.782870 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.5995(3) 0.44233(5) 0.7675(4) 0.0544(7) Uani 1 1 d . . . . .
H19A H 0.625658 0.438571 0.887448 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.566442 0.463179 0.756773 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.674284 0.439744 0.690998 0.082 Uiso 1 1 calc GR . . . .
C20 C 0.82632(19) 0.29594(5) 0.3705(3) 0.0326(4) Uani 1 1 d . . . . .
C21 C 0.9316(2) 0.27137(5) 0.3863(3) 0.0381(5) Uani 1 1 d . . . . .
C22 C 0.7166(2) 0.27809(5) 0.2911(3) 0.0349(5) Uani 1 1 d . . . . .
H22A H 0.663881 0.291185 0.214204 0.042 Uiso 1 1 calc R . . . .
H22B H 0.660089 0.269338 0.381741 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7839(2) 0.25289(5) 0.1879(3) 0.0393(5) Uani 1 1 d . . . . .
H23 H 0.802382 0.260018 0.067528 0.047 Uiso 1 1 calc R . . . .
C24 C 0.7105(2) 0.22370(5) 0.1835(3) 0.0443(5) Uani 1 1 d . . . . .
H24 H 0.676504 0.216882 0.290923 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6870(2) 0.20608(5) 0.0479(3) 0.0433(5) Uani 1 1 d . . . . .
C26 C 0.5961(3) 0.17941(6) 0.0688(4) 0.0521(6) Uani 1 1 d . . . . .
H26A H 0.576953 0.176666 0.193274 0.063 Uiso 1 1 calc R . . . .
H26B H 0.513837 0.184156 0.009303 0.063 Uiso 1 1 calc R . . . .
C27 C 0.7425(3) 0.21067(6) -0.1293(4) 0.0600(7) Uani 1 1 d . . . . .
H27A H 0.672719 0.215409 -0.210712 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.786647 0.192020 -0.166250 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.804288 0.227583 -0.126675 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.1894(4) 0.43099(8) 1.0106(7) 0.119(2) Uani 1 1 d . . . . .
H28A H 0.144568 0.417851 0.927386 0.179 Uiso 1 1 calc GR . . . .
H28B H 0.134846 0.448599 1.038028 0.179 Uiso 1 1 calc GR . . . .
H28C H 0.207018 0.419458 1.116596 0.179 Uiso 1 1 calc GR . . . .
C29 C 0.3932(5) 0.46079(7) 1.0679(4) 0.0971(15) Uani 1 1 d . . . . .
H29A H 0.415190 0.447624 1.165986 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.339181 0.477713 1.108145 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.472644 0.468886 1.016348 0.146 Uiso 1 1 calc GR . . . .
C30 C 0.5560(2) 0.32285(5) 0.5677(3) 0.0345(5) Uani 1 1 d . . . . .
H30A H 0.482880 0.335046 0.522600 0.041 Uiso 1 1 calc R . . . .
H30B H 0.543682 0.300499 0.561898 0.041 Uiso 1 1 calc R . . . .
C1' C 0.2076(3) 0.48908(5) 0.7631(5) 0.0593(8) Uani 1 1 d . . . . .
H1' H 0.161086 0.498628 0.854146 0.071 Uiso 1 1 calc R . . . .
C2' C 0.2118(2) 0.49832(5) 0.5971(4) 0.0515(7) Uani 1 1 d . . . . .
C3' C 0.1572(2) 0.52387(5) 0.4993(5) 0.0582(8) Uani 1 1 d . . . . .
C4' C 0.0727(3) 0.54419(6) 0.5813(6) 0.0750(11) Uani 1 1 d . . . . .
H4' H 0.047898 0.540995 0.698200 0.090 Uiso 1 1 calc R . . . .
C5' C 0.0254(3) 0.56914(7) 0.4893(8) 0.0933(15) Uani 1 1 d . . . . .
H5' H -0.031765 0.582995 0.544635 0.112 Uiso 1 1 calc R . . . .
C6' C 0.0605(4) 0.57407(7) 0.3185(7) 0.0894(14) Uani 1 1 d . . . . .
H6' H 0.028071 0.591179 0.256921 0.107 Uiso 1 1 calc R . . . .
C7' C 0.1418(4) 0.55405(7) 0.2407(6) 0.0897(13) Uani 1 1 d . . . . .
H7' H 0.165873 0.557151 0.123355 0.108 Uiso 1 1 calc R . . . .
C8' C 0.1903(4) 0.52914(7) 0.3298(5) 0.0741(10) Uani 1 1 d . . . . .
H8' H 0.247323 0.515481 0.272752 0.089 Uiso 1 1 calc R . . . .
O7 O 0.57314(17) 0.14529(4) -0.3303(3) 0.0529(4) Uani 1 1 d . . . . .
H7A H 0.605613 0.145870 -0.230752 0.079 Uiso 1 1 calc GR . . . .
C1S C 0.6726(4) 0.14659(8) -0.4553(5) 0.0794(10) Uani 1 1 d . . . . .
H1SA H 0.639716 0.139238 -0.566614 0.119 Uiso 1 1 calc GR . . . .
H1SB H 0.744988 0.133746 -0.418178 0.119 Uiso 1 1 calc GR . . . .
H1SC H 0.702255 0.167696 -0.467785 0.119 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 C2 1.370(3) . ?
O1 C2' 1.372(3) . ?
O2 H2 0.8400 . ?
O2 C7 1.444(3) . ?
O3 H3 0.8400 . ?
O3 C20 1.430(2) . ?
O4 C21 1.202(3) . ?
O5 C21 1.340(3) . ?
O5 C23 1.476(3) . ?
O6 H6 0.8400 . ?
O6 C26 1.423(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.483(3) . ?
C1 C10 1.541(4) . ?
C2 C3 1.337(4) . ?
C3 C4 1.510(4) . ?
C3 C1' 1.441(4) . ?
C4 C5 1.568(3) . ?
C4 C28 1.551(4) . ?
C4 C29 1.544(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.528(4) . ?
C5 C10 1.557(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.526(3) . ?
C8 C9 1.557(3) . ?
C8 C14 1.539(3) . ?
C8 C18 1.538(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.562(3) . ?
C9 C11 1.511(3) . ?
C10 C19 1.534(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.323(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.487(3) . ?
C13 C14 1.513(3) . ?
C13 C17 1.524(3) . ?
C13 C30 1.511(3) . ?
C14 C15 1.530(3) . ?
C14 C30 1.512(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.543(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.540(3) . ?
C17 H17 1.0000 . ?
C17 C20 1.525(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.537(3) . ?
C20 C22 1.510(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.489(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.325(3) . ?
C25 C26 1.510(3) . ?
C25 C27 1.498(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
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 0.9900 . ?
C30 H30B 0.9900 . ?
C1' H1' 0.9500 . ?
C1' C2' 1.346(4) . ?
C2' C3' 1.466(4) . ?
C3' C4' 1.400(4) . ?
C3' C8' 1.373(5) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.394(5) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.386(7) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.357(6) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.386(4) . ?
C8' H8' 0.9500 . ?
O7 H7A 0.8400 . ?
O7 C1S 1.413(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 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
C2 O1 C2' 106.6(2) . . ?
C7 O2 H2 109.5 . . ?
C20 O3 H3 109.5 . . ?
C21 O5 C23 110.29(16) . . ?
C26 O6 H6 109.5 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C2 C1 C10 109.1(2) . . ?
C10 C1 H1A 109.9 . . ?
C10 C1 H1B 109.9 . . ?
O1 C2 C1 119.8(2) . . ?
C3 C2 O1 111.5(2) . . ?
C3 C2 C1 128.7(3) . . ?
C2 C3 C4 123.4(2) . . ?
C2 C3 C1' 105.1(3) . . ?
C1' C3 C4 131.6(3) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C28 107.6(3) . . ?
C3 C4 C29 109.9(2) . . ?
C28 C4 C5 107.9(2) . . ?
C29 C4 C5 114.2(3) . . ?
C29 C4 C28 109.1(3) . . ?
C4 C5 H5 105.4 . . ?
C6 C5 C4 112.7(2) . . ?
C6 C5 H5 105.4 . . ?
C6 C5 C10 111.0(2) . . ?
C10 C5 C4 115.84(18) . . ?
C10 C5 H5 105.4 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 113.1(2) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
O2 C7 C6 106.3(2) . . ?
O2 C7 H7 108.9 . . ?
O2 C7 C8 111.2(2) . . ?
C6 C7 H7 108.9 . . ?
C6 C7 C8 112.62(19) . . ?
C8 C7 H7 108.9 . . ?
C7 C8 C9 108.72(19) . . ?
C7 C8 C14 110.33(17) . . ?
C7 C8 C18 109.5(2) . . ?
C14 C8 C9 107.97(17) . . ?
C18 C8 C9 112.95(18) . . ?
C18 C8 C14 107.34(19) . . ?
C8 C9 H9 104.8 . . ?
C8 C9 C10 117.21(18) . . ?
C10 C9 H9 104.8 . . ?
C11 C9 C8 109.69(18) . . ?
C11 C9 H9 104.8 . . ?
C11 C9 C10 114.28(16) . . ?
C1 C10 C5 108.6(2) . . ?
C1 C10 C9 106.35(18) . . ?
C5 C10 C9 106.84(16) . . ?
C19 C10 C1 107.65(19) . . ?
C19 C10 C5 113.6(2) . . ?
C19 C10 C9 113.56(19) . . ?
C9 C11 H11 118.9 . . ?
C12 C11 C9 122.11(18) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.39(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 116.34(17) . . ?
C12 C13 C17 121.38(18) . . ?
C12 C13 C30 117.44(18) . . ?
C14 C13 C17 108.16(16) . . ?
C30 C13 C14 59.98(13) . . ?
C30 C13 C17 117.10(16) . . ?
C13 C14 C8 117.38(16) . . ?
C13 C14 C15 107.55(17) . . ?
C15 C14 C8 120.39(18) . . ?
C30 C14 C8 123.55(18) . . ?
C30 C14 C13 59.97(13) . . ?
C30 C14 C15 111.90(17) . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C14 C15 C16 105.56(17) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 105.49(16) . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C13 C17 C16 104.50(17) . . ?
C13 C17 H17 107.3 . . ?
C13 C17 C20 115.58(17) . . ?
C16 C17 H17 107.3 . . ?
C20 C17 C16 114.43(16) . . ?
C20 C17 H17 107.3 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C17 111.32(16) . . ?
O3 C20 C21 105.62(16) . . ?
O3 C20 C22 107.18(17) . . ?
C17 C20 C21 112.22(18) . . ?
C22 C20 C17 117.82(18) . . ?
C22 C20 C21 101.62(16) . . ?
O4 C21 O5 121.6(2) . . ?
O4 C21 C20 127.5(2) . . ?
O5 C21 C20 110.83(18) . . ?
C20 C22 H22A 110.9 . . ?
C20 C22 H22B 110.9 . . ?
C20 C22 C23 104.13(17) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
O5 C23 C22 104.04(17) . . ?
O5 C23 H23 110.2 . . ?
O5 C23 C24 108.28(18) . . ?
C22 C23 H23 110.2 . . ?
C24 C23 C22 113.65(19) . . ?
C24 C23 H23 110.2 . . ?
C23 C24 H24 116.1 . . ?
C25 C24 C23 127.8(2) . . ?
C25 C24 H24 116.1 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 C27 125.0(2) . . ?
C27 C25 C26 116.1(2) . . ?
O6 C26 C25 113.6(2) . . ?
O6 C26 H26A 108.9 . . ?
O6 C26 H26B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C30 H30A 117.8 . . ?
C13 C30 H30B 117.8 . . ?
C14 C30 C13 60.05(14) . . ?
C14 C30 H30A 117.8 . . ?
C14 C30 H30B 117.8 . . ?
H30A C30 H30B 114.9 . . ?
C3 C1' H1' 126.1 . . ?
C2' C1' C3 107.7(2) . . ?
C2' C1' H1' 126.1 . . ?
O1 C2' C3' 115.6(3) . . ?
C1' C2' O1 109.2(2) . . ?
C1' C2' C3' 135.2(3) . . ?
C4' C3' C2' 119.6(3) . . ?
C8' C3' C2' 121.7(3) . . ?
C8' C3' C4' 118.7(3) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' C3' 119.2(4) . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' H5' 119.5 . . ?
C6' C5' C4' 121.1(4) . . ?
C6' C5' H5' 119.5 . . ?
C5' C6' H6' 120.5 . . ?
C7' C6' C5' 118.9(4) . . ?
C7' C6' H6' 120.5 . . ?
C6' C7' H7' 119.5 . . ?
C6' C7' C8' 120.9(5) . . ?
C8' C7' H7' 119.5 . . ?
C3' C8' C7' 121.1(3) . . ?
C3' C8' H8' 119.4 . . ?
C7' C8' H8' 119.4 . . ?
C1S O7 H7A 109.5 . . ?
O7 C1S H1SA 109.5 . . ?
O7 C1S H1SB 109.5 . . ?
O7 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
