# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_20211202_0m
_database_code_depnum_ccdc_archive 'CCDC 2257954'
loop_
_audit_author_name
_audit_author_address
'Yu Ren'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H61 Cl O5'
_chemical_formula_sum            'C40 H61 Cl O5'
_chemical_formula_weight         657.33
_chemical_absolute_configuration rm
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.4779(3)
_cell_length_b                   39.9833(16)
_cell_length_c                   7.3091(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.8930(10)
_cell_angle_gamma                90
_cell_volume                     1768.64(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.250
_cell_measurement_theta_min      3.057
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0737 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.8702. 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    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17791
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.326
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                5937
_reflns_number_total             7158
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.188
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7158
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.050
_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)+(0.0281P)²+0.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0922
_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:
 C8(H8), C15(H15), C10(H10), C10'(H10'), C8'(H8')
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C7(H7A,H7B), C2'(H2'A,H2'B), C12(H12A,H12B), C6'(H6'A,H6'B),
 C1'(H1'A,H1'B), C6(H6A,H6B), C11(H11A,H11B), C7'(H7'A,H7'B), C12'(H12C,H12D),
 C20(H20A,H20B), C1(H1A,H1B), C20'(H20C,H20D), C11'(H11C,H11D), C2(H2A,H2B),
 C14'(H14C,H14D), C16(H16A,H16B), C16'(H16C,H16D)
2.c Idealised Me refined as rotating group:
 C19'(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17'(H17A,H17B,H17C), C18'(H18D,
 H18E,H18F), C17(H17D,H17E,H17F), C19(H19D,H19E,H19F)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5)
;
_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
Cl1 Cl 0.12687(18) 0.77559(2) 0.39269(15) 0.0513(3) Uani 1 1 d . . . . .
O2 O 0.4487(3) 0.52046(5) 0.5811(3) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.9945(4) 0.50144(6) 0.8478(3) 0.0375(6) Uani 1 1 d . . . . .
O1 O 0.2524(4) 0.72334(6) 0.1423(3) 0.0385(6) Uani 1 1 d . . . . .
H1 H 0.251812 0.744235 0.130327 0.058 Uiso 1 1 calc GR . . . .
O4 O -0.1045(4) 0.28119(6) 0.0848(4) 0.0452(7) Uani 1 1 d . . . . .
C5' C 0.3253(5) 0.42856(8) 0.6361(4) 0.0228(7) Uani 1 1 d . . . . .
O5 O 0.1302(6) 0.22414(7) 0.2102(5) 0.0700(10) Uani 1 1 d . . . . .
H5 H 0.005144 0.223058 0.121177 0.105 Uiso 1 1 calc GR . . . .
C3' C 0.3776(4) 0.48736(8) 0.5462(4) 0.0205(6) Uani 1 1 d . . . . .
C14 C 0.3578(5) 0.66615(8) 0.5740(4) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.486274 0.679516 0.655519 0.028 Uiso 1 1 calc R . . . .
H14B H 0.232278 0.671364 0.616381 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4480(5) 0.61800(8) 0.8177(4) 0.0241(7) Uani 1 1 d . . . . .
H7A H 0.583696 0.628545 0.909508 0.029 Uiso 1 1 calc R . . . .
H7B H 0.321551 0.625675 0.852814 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4138(5) 0.62895(8) 0.6085(4) 0.0214(6) Uani 1 1 d . . . . .
H8 H 0.282344 0.616387 0.520617 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6113(5) 0.61860(8) 0.5486(4) 0.0219(6) Uani 1 1 d . . . . .
C2' C 0.2368(5) 0.48319(8) 0.3342(4) 0.0235(7) Uani 1 1 d . . . . .
H2'A H 0.332505 0.482992 0.254590 0.028 Uiso 1 1 calc R . . . .
H2'B H 0.134858 0.502454 0.291526 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4788(5) 0.66414(8) 0.2842(5) 0.0261(7) Uani 1 1 d . . . . .
H12A H 0.427908 0.667494 0.140711 0.031 Uiso 1 1 calc R . . . .
H12B H 0.612072 0.678110 0.344365 0.031 Uiso 1 1 calc R . . . .
C6' C 0.4963(5) 0.40146(8) 0.7390(4) 0.0256(7) Uani 1 1 d . . . . .
H6'A H 0.631147 0.405049 0.707500 0.031 Uiso 1 1 calc R . . . .
H6'B H 0.537598 0.403862 0.882473 0.031 Uiso 1 1 calc R . . . .
C19' C 0.1374(5) 0.42838(9) 0.7211(5) 0.0305(7) Uani 1 1 d . . . . .
H19A H 0.101946 0.405248 0.743023 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.005953 0.439203 0.628303 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.185675 0.440577 0.845540 0.046 Uiso 1 1 calc GR . . . .
C4' C 0.4291(5) 0.46333(8) 0.6805(4) 0.0233(7) Uani 1 1 d . . . . .
C1' C 0.1027(5) 0.45082(8) 0.2986(4) 0.0249(7) Uani 1 1 d . . . . .
H1'A H -0.024913 0.453727 0.341506 0.030 Uiso 1 1 calc R . . . .
H1'B H 0.045081 0.445636 0.156803 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2891(5) 0.71492(8) 0.3415(5) 0.0276(7) Uani 1 1 d . . . . .
H15 H 0.436573 0.723936 0.425259 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4681(5) 0.58022(8) 0.8382(4) 0.0233(6) Uani 1 1 d . . . . .
H6A H 0.326951 0.569900 0.754790 0.028 Uiso 1 1 calc R . . . .
H6B H 0.493802 0.574037 0.975770 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6411(5) 0.58009(8) 0.5746(4) 0.0215(6) Uani 1 1 d . . . . .
H10 H 0.502354 0.570301 0.479159 0.026 Uiso 1 1 calc R . . . .
C10' C 0.2456(5) 0.42200(8) 0.4107(4) 0.0210(6) Uani 1 1 d . . . . .
H10' H 0.382767 0.423218 0.377965 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8234(5) 0.63816(8) 0.6616(5) 0.0287(7) Uani 1 1 d . . . . .
H18A H 0.796742 0.662152 0.636793 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.942819 0.630990 0.617766 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.865528 0.633794 0.802164 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.2968(5) 0.67644(8) 0.3578(4) 0.0239(7) Uani 1 1 d . . . . .
C5 C 0.6561(5) 0.56604(8) 0.7802(4) 0.0211(6) Uani 1 1 d . . . . .
C8' C 0.3334(5) 0.36110(8) 0.4582(4) 0.0239(7) Uani 1 1 d . . . . .
H8' H 0.463371 0.365716 0.418702 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5428(5) 0.62741(8) 0.3291(4) 0.0237(7) Uani 1 1 d . . . . .
H11A H 0.666944 0.622153 0.285003 0.028 Uiso 1 1 calc R . . . .
H11B H 0.415941 0.613202 0.253321 0.028 Uiso 1 1 calc R . . . .
C17' C 0.4190(5) 0.31766(9) 0.1272(5) 0.0353(8) Uani 1 1 d . . . . .
H17A H 0.383019 0.309394 -0.006859 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.528433 0.302863 0.218452 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.479707 0.340322 0.137303 0.053 Uiso 1 1 calc GR . . . .
C18' C -0.0708(5) 0.37981(9) 0.3732(5) 0.0308(8) Uani 1 1 d . . . . .
H18D H -0.043698 0.375424 0.511787 0.046 Uiso 1 1 calc GR . . . .
H18E H -0.143529 0.360385 0.294927 0.046 Uiso 1 1 calc GR . . . .
H18F H -0.166182 0.399489 0.330515 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.0729(5) 0.66150(8) 0.2314(5) 0.0302(7) Uani 1 1 d . . . . .
H17D H 0.085600 0.637106 0.227739 0.045 Uiso 1 1 calc GR . . . .
H17E H 0.028969 0.670445 0.098130 0.045 Uiso 1 1 calc GR . . . .
H17F H -0.038645 0.667417 0.287783 0.045 Uiso 1 1 calc GR . . . .
C7' C 0.4121(5) 0.36592(8) 0.6798(4) 0.0268(7) Uani 1 1 d . . . . .
H7'A H 0.531983 0.349790 0.744176 0.032 Uiso 1 1 calc R . . . .
H7'B H 0.288408 0.361230 0.725603 0.032 Uiso 1 1 calc R . . . .
C12' C 0.0472(5) 0.34520(8) 0.0553(4) 0.0276(7) Uani 1 1 d . . . . .
H12C H 0.038718 0.343424 -0.082348 0.033 Uiso 1 1 calc R . . . .
H12D H -0.101945 0.340615 0.057674 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6346(5) 0.52675(8) 0.7591(4) 0.0234(7) Uani 1 1 d . . . . .
C20 C 0.5992(5) 0.50847(8) 0.9269(4) 0.0287(7) Uani 1 1 d . . . . .
H20A H 0.464162 0.517099 0.944352 0.034 Uiso 1 1 calc R . . . .
H20B H 0.725926 0.512779 1.049345 0.034 Uiso 1 1 calc R . . . .
C1 C 0.8280(5) 0.56604(8) 0.5142(5) 0.0286(7) Uani 1 1 d . . . . .
H1A H 0.968686 0.576645 0.596307 0.034 Uiso 1 1 calc R . . . .
H1B H 0.799812 0.572444 0.376549 0.034 Uiso 1 1 calc R . . . .
C20' C 0.5759(5) 0.47090(8) 0.8892(4) 0.0285(7) Uani 1 1 d . . . . .
H20C H 0.723851 0.461044 0.915135 0.034 Uiso 1 1 calc R . . . .
H20D H 0.512546 0.460478 0.980237 0.034 Uiso 1 1 calc R . . . .
C9' C 0.1515(5) 0.38634(8) 0.3455(4) 0.0224(6) Uani 1 1 d . . . . .
C3 C 0.8443(5) 0.51577(8) 0.7237(5) 0.0277(7) Uani 1 1 d . . . . .
C15' C 0.0953(6) 0.28417(9) 0.1424(5) 0.0334(8) Uani 1 1 d . . . . .
C11' C 0.1136(5) 0.38116(8) 0.1273(4) 0.0265(7) Uani 1 1 d . . . . .
H11C H -0.003887 0.396634 0.048723 0.032 Uiso 1 1 calc R . . . .
H11D H 0.250793 0.387049 0.104333 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8557(6) 0.52787(9) 0.5325(5) 0.0315(8) Uani 1 1 d . . . . .
H2A H 0.737816 0.516999 0.422608 0.038 Uiso 1 1 calc R . . . .
H2B H 0.999891 0.521513 0.524380 0.038 Uiso 1 1 calc R . . . .
C14' C 0.2642(5) 0.32497(8) 0.3994(5) 0.0271(7) Uani 1 1 d . . . . .
H14C H 0.133209 0.319623 0.433606 0.033 Uiso 1 1 calc R . . . .
H14D H 0.385415 0.309856 0.475617 0.033 Uiso 1 1 calc R . . . .
C19 C 0.8784(5) 0.57372(9) 0.9471(5) 0.0295(7) Uani 1 1 d . . . . .
H19D H 0.874168 0.596380 0.996641 0.044 Uiso 1 1 calc GR . . . .
H19E H 0.999325 0.572061 0.896553 0.044 Uiso 1 1 calc GR . . . .
H19F H 0.902267 0.557559 1.053459 0.044 Uiso 1 1 calc GR . . . .
C13' C 0.2086(5) 0.31829(8) 0.1783(5) 0.0281(7) Uani 1 1 d . . . . .
C16 C 0.1149(6) 0.73075(9) 0.4062(6) 0.0393(9) Uani 1 1 d . . . . .
H16A H 0.138607 0.723949 0.542470 0.047 Uiso 1 1 calc R . . . .
H16B H -0.033138 0.722845 0.321334 0.047 Uiso 1 1 calc R . . . .
C16' C 0.2389(7) 0.25325(10) 0.1857(6) 0.0537(11) Uani 1 1 d . . . . .
H16C H 0.293950 0.249647 0.077086 0.064 Uiso 1 1 calc R . . . .
H16D H 0.368683 0.257139 0.306412 0.064 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
Cl1 C16 1.799(4) . ?
O2 C3' 1.395(4) . ?
O2 C4 1.445(3) . ?
O3 C3 1.212(4) . ?
O1 H1 0.8400 . ?
O1 C15 1.429(4) . ?
O4 C15' 1.216(4) . ?
C5' C6' 1.540(4) . ?
C5' C19' 1.551(4) . ?
C5' C4' 1.528(4) . ?
C5' C10' 1.563(4) . ?
O5 H5 0.8400 . ?
O5 C16' 1.404(5) . ?
C3' C2' 1.501(4) . ?
C3' C4' 1.329(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C8 1.531(4) . ?
C14 C13 1.542(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(4) . ?
C7 C6 1.519(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.548(4) . ?
C9 C10 1.555(4) . ?
C9 C18 1.540(4) . ?
C9 C11 1.545(4) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C1' 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.540(4) . ?
C12 C11 1.529(4) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.528(4) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C4' C20' 1.513(4) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C10' 1.522(4) . ?
C15 H15 1.0000 . ?
C15 C13 1.543(4) . ?
C15 C16 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.534(4) . ?
C10 H10 1.0000 . ?
C10 C5 1.574(4) . ?
C10 C1 1.536(4) . ?
C10' H10' 1.0000 . ?
C10' C9' 1.557(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 C17 1.535(4) . ?
C5 C4 1.580(4) . ?
C5 C19 1.550(4) . ?
C8' H8' 1.0000 . ?
C8' C7' 1.527(4) . ?
C8' C9' 1.547(4) . ?
C8' C14' 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C17' C13' 1.537(4) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C18' C9' 1.546(4) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C12' C11' 1.538(4) . ?
C12' C13' 1.546(4) . ?
C4 C20 1.514(4) . ?
C4 C3 1.535(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C20' 1.525(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.537(5) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C9' C11' 1.539(4) . ?
C3 C2 1.505(5) . ?
C15' C13' 1.527(5) . ?
C15' C16' 1.511(5) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C13' 1.548(4) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?

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' O2 C4 116.4(2) . . ?
C15 O1 H1 109.5 . . ?
C6' C5' C19' 109.3(3) . . ?
C6' C5' C10' 107.8(2) . . ?
C19' C5' C10' 114.2(2) . . ?
C4' C5' C6' 110.6(2) . . ?
C4' C5' C19' 105.5(3) . . ?
C4' C5' C10' 109.4(2) . . ?
C16' O5 H5 109.5 . . ?
O2 C3' C2' 109.5(2) . . ?
C4' C3' O2 124.9(3) . . ?
C4' C3' C2' 125.6(3) . . ?
H14A C14 H14B 107.8 . . ?
C8 C14 H14A 109.0 . . ?
C8 C14 H14B 109.0 . . ?
C8 C14 C13 112.8(2) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.1(2) . . ?
C14 C8 H8 106.5 . . ?
C14 C8 C9 112.6(2) . . ?
C7 C8 C14 112.6(2) . . ?
C7 C8 H8 106.5 . . ?
C7 C8 C9 111.5(2) . . ?
C9 C8 H8 106.5 . . ?
C8 C9 C10 108.0(2) . . ?
C18 C9 C8 112.4(2) . . ?
C18 C9 C10 112.9(2) . . ?
C18 C9 C11 108.2(3) . . ?
C11 C9 C8 105.8(2) . . ?
C11 C9 C10 109.3(2) . . ?
C3' C2' H2'A 109.3 . . ?
C3' C2' H2'B 109.3 . . ?
C3' C2' C1' 111.7(2) . . ?
H2'A C2' H2'B 107.9 . . ?
C1' C2' H2'A 109.3 . . ?
C1' C2' H2'B 109.3 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.5(3) . . ?
C5' C6' H6'A 108.9 . . ?
C5' C6' H6'B 108.9 . . ?
H6'A C6' H6'B 107.8 . . ?
C7' C6' C5' 113.2(2) . . ?
C7' C6' H6'A 108.9 . . ?
C7' C6' H6'B 108.9 . . ?
C5' C19' H19A 109.5 . . ?
C5' C19' H19B 109.5 . . ?
C5' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C3' C4' C5' 121.7(3) . . ?
C3' C4' C20' 120.1(3) . . ?
C20' C4' C5' 117.9(3) . . ?
C2' C1' H1'A 109.6 . . ?
C2' C1' H1'B 109.6 . . ?
H1'A C1' H1'B 108.1 . . ?
C10' C1' C2' 110.5(2) . . ?
C10' C1' H1'A 109.6 . . ?
C10' C1' H1'B 109.6 . . ?
O1 C15 H15 108.3 . . ?
O1 C15 C13 107.6(2) . . ?
O1 C15 C16 110.4(3) . . ?
C13 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C13 113.6(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C7 C6 C5 112.9(2) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C9 C10 H10 105.1 . . ?
C9 C10 C5 115.6(2) . . ?
C5 C10 H10 105.1 . . ?
C1 C10 C9 113.8(2) . . ?
C1 C10 H10 105.1 . . ?
C1 C10 C5 110.9(2) . . ?
C5' C10' H10' 104.8 . . ?
C1' C10' C5' 110.4(2) . . ?
C1' C10' H10' 104.8 . . ?
C1' C10' C9' 115.6(2) . . ?
C9' C10' C5' 115.0(2) . . ?
C9' C10' H10' 104.8 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C13 C15 109.6(2) . . ?
C12 C13 C14 108.9(2) . . ?
C12 C13 C15 107.4(2) . . ?
C17 C13 C14 110.8(3) . . ?
C17 C13 C12 110.0(3) . . ?
C17 C13 C15 110.1(3) . . ?
C6 C5 C10 110.3(2) . . ?
C6 C5 C4 110.1(2) . . ?
C6 C5 C19 108.4(2) . . ?
C10 C5 C4 106.7(2) . . ?
C19 C5 C10 113.9(2) . . ?
C19 C5 C4 107.4(2) . . ?
C7' C8' H8' 106.6 . . ?
C7' C8' C9' 112.7(3) . . ?
C7' C8' C14' 111.8(2) . . ?
C9' C8' H8' 106.6 . . ?
C14' C8' H8' 106.6 . . ?
C14' C8' C9' 112.1(2) . . ?
C9 C11 H11A 108.9 . . ?
C9 C11 H11B 108.9 . . ?
C12 C11 C9 113.4(2) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C13' C17' H17A 109.5 . . ?
C13' C17' H17B 109.5 . . ?
C13' C17' H17C 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C9' C18' H18D 109.5 . . ?
C9' C18' H18E 109.5 . . ?
C9' C18' H18F 109.5 . . ?
C13 C17 H17D 109.5 . . ?
C13 C17 H17E 109.5 . . ?
C13 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C6' C7' H7'A 109.3 . . ?
C6' C7' H7'B 109.3 . . ?
C8' C7' C6' 111.6(2) . . ?
C8' C7' H7'A 109.3 . . ?
C8' C7' H7'B 109.3 . . ?
H7'A C7' H7'B 108.0 . . ?
H12C C12' H12D 107.7 . . ?
C11' C12' H12C 108.8 . . ?
C11' C12' H12D 108.8 . . ?
C11' C12' C13' 113.8(3) . . ?
C13' C12' H12C 108.8 . . ?
C13' C12' H12D 108.8 . . ?
O2 C4 C5 106.1(2) . . ?
O2 C4 C20 109.1(2) . . ?
O2 C4 C3 107.6(2) . . ?
C20 C4 C5 115.8(3) . . ?
C20 C4 C3 113.4(3) . . ?
C3 C4 C5 104.4(2) . . ?
C4 C20 H20A 109.4 . . ?
C4 C20 H20B 109.4 . . ?
C4 C20 C20' 111.3(3) . . ?
H20A C20 H20B 108.0 . . ?
C20' C20 H20A 109.4 . . ?
C20' C20 H20B 109.4 . . ?
C10 C1 H1A 108.6 . . ?
C10 C1 H1B 108.6 . . ?
C10 C1 C2 114.7(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C4' C20' C20 111.5(3) . . ?
C4' C20' H20C 109.3 . . ?
C4' C20' H20D 109.3 . . ?
C20 C20' H20C 109.3 . . ?
C20 C20' H20D 109.3 . . ?
H20C C20' H20D 108.0 . . ?
C8' C9' C10' 107.1(2) . . ?
C18' C9' C10' 113.3(3) . . ?
C18' C9' C8' 112.8(2) . . ?
C11' C9' C10' 109.9(2) . . ?
C11' C9' C8' 105.9(2) . . ?
C11' C9' C18' 107.5(2) . . ?
O3 C3 C4 122.1(3) . . ?
O3 C3 C2 123.7(3) . . ?
C2 C3 C4 113.8(3) . . ?
O4 C15' C13' 122.3(3) . . ?
O4 C15' C16' 119.5(3) . . ?
C16' C15' C13' 118.2(3) . . ?
C12' C11' C9' 113.7(3) . . ?
C12' C11' H11C 108.8 . . ?
C12' C11' H11D 108.8 . . ?
C9' C11' H11C 108.8 . . ?
C9' C11' H11D 108.8 . . ?
H11C C11' H11D 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C8' C14' H14C 109.0 . . ?
C8' C14' H14D 109.0 . . ?
C8' C14' C13' 113.1(3) . . ?
H14C C14' H14D 107.8 . . ?
C13' C14' H14C 109.0 . . ?
C13' C14' H14D 109.0 . . ?
C5 C19 H19D 109.5 . . ?
C5 C19 H19E 109.5 . . ?
C5 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17' C13' C12' 110.1(3) . . ?
C17' C13' C14' 111.1(3) . . ?
C12' C13' C14' 110.2(3) . . ?
C15' C13' C17' 110.9(3) . . ?
C15' C13' C12' 109.8(3) . . ?
C15' C13' C14' 104.6(3) . . ?
Cl1 C16 H16A 109.6 . . ?
Cl1 C16 H16B 109.6 . . ?
C15 C16 Cl1 110.4(3) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O5 C16' C15' 113.9(4) . . ?
O5 C16' H16C 108.8 . . ?
O5 C16' H16D 108.8 . . ?
C15' C16' H16C 108.8 . . ?
C15' C16' H16D 108.8 . . ?
H16C C16' H16D 107.7 . . ?

_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_cu_20211157_0m
_database_code_depnum_ccdc_archive 'CCDC 2257957'
loop_
_audit_author_name
_audit_author_address
'Yu Ren'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 O6'
_chemical_formula_sum            'C40 H60 O6'
_chemical_formula_weight         636.88
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.58220(10)
_cell_length_b                   7.3678(2)
_cell_length_c                   19.2597(5)
_cell_angle_alpha                82.8040(10)
_cell_angle_beta                 83.0410(10)
_cell_angle_gamma                67.3320(10)
_cell_volume                     852.37(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    170
_cell_measurement_theta_max      74.450
_cell_measurement_theta_min      2.320
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1634 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.7945. 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    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17711
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_min         2.320
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                6112
_reflns_number_total             6389
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.218
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.1856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1001
_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:
 C8(H8), C8'(H8'), C10(H10), C10'(H10')
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C11'(H11A,H11B), C14'(H14A,H14B),
  C6(H6A,H6B), C14(H14C,H14D), C12(H12A,H12B), C20(H20A,H20B), C1'(H1'A,H1'B),
 C12'(H12C,H12D), C11(H11C,H11D), C7(H7A,H7B), C1(H1A,H1B), C2'(H2'A,H2'B),
 C20'(H20C,H20D), C16(H16A,H16B), C16'(H16C,H16D)
2.c Idealised Me refined as rotating group:
 C19'(H19A,H19B,H19C), C18'(H18A,H18B,H18C), C19(H19D,H19E,H19F), C18(H18D,
 H18E,H18F), C17'(H17A,H17B,H17C), C17(H17D,H17E,H17F)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
O4 O 0.4628(3) 0.3900(2) 0.53482(9) 0.0243(4) Uani 1 1 d . . . . .
O3 O 1.0188(3) 0.1342(3) 0.49506(12) 0.0424(5) Uani 1 1 d . . . . .
O5 O 0.4271(4) 0.9448(4) -0.01398(11) 0.0480(6) Uani 1 1 d . . . . .
O1 O 0.3508(4) 0.4782(4) 0.97830(11) 0.0489(6) Uani 1 1 d . . . . .
O6 O 0.0445(4) 1.0050(4) -0.05391(11) 0.0493(6) Uani 1 1 d . . . . .
H6 H 0.170873 0.980451 -0.074615 0.074 Uiso 1 1 calc GR . . . .
O2 O 0.0038(5) 0.4627(4) 1.05387(12) 0.0551(6) Uani 1 1 d . . . . .
C3' C 0.8597(4) 0.2504(4) 0.52570(14) 0.0312(6) Uani 1 1 d . . . . .
C2 C 0.2666(4) 0.6560(3) 0.45603(13) 0.0241(5) Uani 1 1 d . . . . .
H2A H 0.357408 0.735778 0.457017 0.029 Uiso 1 1 calc R . . . .
H2B H 0.151535 0.688853 0.495684 0.029 Uiso 1 1 calc R . . . .
C6' C 0.4551(4) 0.1056(4) 0.65943(13) 0.0246(5) Uani 1 1 d . . . . .
H6'A H 0.320271 0.196540 0.637275 0.030 Uiso 1 1 calc R . . . .
H6'B H 0.487054 -0.028748 0.646100 0.030 Uiso 1 1 calc R . . . .
C4' C 0.6485(4) 0.2095(3) 0.54880(13) 0.0245(5) Uani 1 1 d . . . . .
C5' C 0.6489(4) 0.1680(3) 0.63095(13) 0.0232(5) Uani 1 1 d . . . . .
C9' C 0.5659(4) 0.3737(4) 0.74184(13) 0.0246(5) Uani 1 1 d . . . . .
C8 C 0.4502(4) 0.5872(3) 0.20035(13) 0.0242(5) Uani 1 1 d . . . . .
H8 H 0.575486 0.620266 0.211752 0.029 Uiso 1 1 calc R . . . .
C7' C 0.4110(4) 0.1065(4) 0.73936(13) 0.0251(5) Uani 1 1 d . . . . .
H7'A H 0.281900 0.069673 0.754704 0.030 Uiso 1 1 calc R . . . .
H7'B H 0.540550 0.007462 0.762010 0.030 Uiso 1 1 calc R . . . .
C11' C 0.4856(4) 0.5898(4) 0.76028(13) 0.0287(5) Uani 1 1 d . . . . .
H11A H 0.608536 0.637103 0.748885 0.034 Uiso 1 1 calc R . . . .
H11B H 0.364632 0.672851 0.730680 0.034 Uiso 1 1 calc R . . . .
C8' C 0.3667(4) 0.3100(3) 0.76217(13) 0.0231(5) Uani 1 1 d . . . . .
H8' H 0.241458 0.406061 0.735818 0.028 Uiso 1 1 calc R . . . .
C19' C 0.8675(4) -0.0056(4) 0.64769(15) 0.0317(5) Uani 1 1 d . . . . .
H19A H 0.853716 -0.061474 0.696146 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.988654 0.042452 0.642041 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.898405 -0.107730 0.615479 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.2506(4) 0.6910(3) 0.25197(13) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.4099(4) 0.4417(3) 0.46527(13) 0.0226(5) Uani 1 1 d . . . . .
C15 C 0.2925(4) 0.9444(4) 0.03561(14) 0.0297(5) Uani 1 1 d . . . . .
C14' C 0.2902(4) 0.3229(4) 0.84060(13) 0.0260(5) Uani 1 1 d . . . . .
H14A H 0.411703 0.231786 0.868558 0.031 Uiso 1 1 calc R . . . .
H14B H 0.163804 0.279759 0.850952 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3204(4) 0.6073(3) 0.32758(12) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.454643 0.636712 0.331323 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5875(4) 0.2844(3) 0.28587(14) 0.0290(5) Uani 1 1 d . . . . .
H6A H 0.718397 0.311258 0.294244 0.035 Uiso 1 1 calc R . . . .
H6B H 0.628413 0.139557 0.291142 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3979(4) 0.3789(3) 0.34172(13) 0.0235(5) Uani 1 1 d . . . . .
C14 C 0.4091(4) 0.6642(4) 0.12415(13) 0.0271(5) Uani 1 1 d . . . . .
H14C H 0.282510 0.637921 0.111216 0.033 Uiso 1 1 calc R . . . .
H14D H 0.540608 0.591803 0.093584 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1743(4) 1.0015(4) 0.16459(14) 0.0285(5) Uani 1 1 d . . . . .
H12A H 0.162441 1.140432 0.160972 0.034 Uiso 1 1 calc R . . . .
H12B H 0.032243 1.001569 0.152601 0.034 Uiso 1 1 calc R . . . .
C10' C 0.6189(4) 0.3665(3) 0.66070(13) 0.0231(5) Uani 1 1 d . . . . .
H10' H 0.485819 0.468476 0.639574 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6272(5) 0.1044(4) 0.43158(14) 0.0314(6) Uani 1 1 d . . . . .
H20A H 0.779139 0.083607 0.411121 0.038 Uiso 1 1 calc R . . . .
H20B H 0.574748 0.017593 0.409659 0.038 Uiso 1 1 calc R . . . .
C1' C 0.8114(4) 0.4312(4) 0.63264(15) 0.0334(6) Uani 1 1 d . . . . .
H1'A H 0.946542 0.339845 0.654497 0.040 Uiso 1 1 calc R . . . .
H1'B H 0.778361 0.564681 0.647055 0.040 Uiso 1 1 calc R . . . .
C12' C 0.4027(5) 0.6163(4) 0.83785(14) 0.0322(6) Uani 1 1 d . . . . .
H12C H 0.345397 0.758592 0.845068 0.039 Uiso 1 1 calc R . . . .
H12D H 0.528982 0.548355 0.867081 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2128(4) 0.9125(3) 0.24096(13) 0.0256(5) Uani 1 1 d . . . . .
H11C H 0.083215 0.986131 0.271982 0.031 Uiso 1 1 calc R . . . .
H11D H 0.343012 0.930521 0.255180 0.031 Uiso 1 1 calc R . . . .
C18' C 0.7667(5) 0.2489(4) 0.78375(15) 0.0339(6) Uani 1 1 d . . . . .
H18A H 0.888292 0.294167 0.768775 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.813601 0.109773 0.775114 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.725789 0.263562 0.833969 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.5254(4) 0.3626(4) 0.21068(13) 0.0291(5) Uani 1 1 d . . . . .
H7A H 0.654640 0.302725 0.177343 0.035 Uiso 1 1 calc R . . . .
H7B H 0.405127 0.323255 0.200327 0.035 Uiso 1 1 calc R . . . .
C1 C 0.1559(4) 0.7097(3) 0.38723(13) 0.0247(5) Uani 1 1 d . . . . .
H1A H 0.100985 0.854563 0.376015 0.030 Uiso 1 1 calc R . . . .
H1B H 0.027960 0.668567 0.392144 0.030 Uiso 1 1 calc R . . . .
C19 C 0.2142(5) 0.2971(4) 0.34062(15) 0.0328(6) Uani 1 1 d . . . . .
H19D H 0.077693 0.382856 0.364946 0.049 Uiso 1 1 calc GR . . . .
H19E H 0.260238 0.163462 0.364340 0.049 Uiso 1 1 calc GR . . . .
H19F H 0.188262 0.293069 0.291889 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.0361(4) 0.6699(4) 0.23651(15) 0.0310(5) Uani 1 1 d . . . . .
H18D H -0.027193 0.762073 0.196387 0.047 Uiso 1 1 calc GR . . . .
H18E H -0.070201 0.699740 0.277786 0.047 Uiso 1 1 calc GR . . . .
H18F H 0.069723 0.534461 0.225553 0.047 Uiso 1 1 calc GR . . . .
C2' C 0.8575(5) 0.4355(4) 0.55149(16) 0.0366(6) Uani 1 1 d . . . . .
H2'A H 0.741959 0.551784 0.529281 0.044 Uiso 1 1 calc R . . . .
H2'B H 1.001912 0.447780 0.537896 0.044 Uiso 1 1 calc R . . . .
C13 C 0.3598(4) 0.8884(4) 0.11092(14) 0.0278(5) Uani 1 1 d . . . . .
C13' C 0.2200(4) 0.5352(4) 0.86299(13) 0.0274(5) Uani 1 1 d . . . . .
C15' C 0.1975(5) 0.5118(4) 0.94327(13) 0.0311(6) Uani 1 1 d . . . . .
C4 C 0.4794(4) 0.3163(3) 0.41522(13) 0.0245(5) Uani 1 1 d . . . . .
C20' C 0.6308(4) 0.0479(3) 0.51055(14) 0.0288(5) Uani 1 1 d . . . . .
H20C H 0.494057 0.025856 0.528558 0.035 Uiso 1 1 calc R . . . .
H20D H 0.758022 -0.076805 0.519869 0.035 Uiso 1 1 calc R . . . .
C17' C -0.0004(5) 0.6709(4) 0.83492(15) 0.0351(6) Uani 1 1 d . . . . .
H17A H 0.015037 0.681045 0.783479 0.053 Uiso 1 1 calc GR . . . .
H17B H -0.044120 0.802268 0.851386 0.053 Uiso 1 1 calc GR . . . .
H17C H -0.113441 0.616394 0.851884 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.5679(5) 0.9307(4) 0.11512(16) 0.0358(6) Uani 1 1 d . . . . .
H17D H 0.692961 0.836245 0.089007 0.054 Uiso 1 1 calc GR . . . .
H17E H 0.599335 0.917628 0.164344 0.054 Uiso 1 1 calc GR . . . .
H17F H 0.544632 1.065167 0.094688 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.0589(5) 0.9884(5) 0.01949(15) 0.0367(6) Uani 1 1 d . . . . .
H16A H 0.011306 0.881378 0.041969 0.044 Uiso 1 1 calc R . . . .
H16B H -0.040927 1.113333 0.038970 0.044 Uiso 1 1 calc R . . . .
C16' C -0.0191(6) 0.5172(5) 0.98102(15) 0.0424(7) Uani 1 1 d . . . . .
H16C H -0.132612 0.651955 0.974241 0.051 Uiso 1 1 calc R . . . .
H16D H -0.068773 0.425376 0.960978 0.051 Uiso 1 1 calc R . . . .
H2 H 0.148(7) 0.431(6) 1.057(2) 0.050(11) 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
O4 C4' 1.440(3) . ?
O4 C3 1.394(3) . ?
O3 C3' 1.210(3) . ?
O5 C15 1.222(3) . ?
O1 C15' 1.211(4) . ?
O6 H6 0.8400 . ?
O6 C16 1.415(3) . ?
O2 C16' 1.420(4) . ?
O2 H2 0.90(4) . ?
C3' C4' 1.536(3) . ?
C3' C2' 1.503(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.496(3) . ?
C2 C1 1.524(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C5' 1.536(3) . ?
C6' C7' 1.532(3) . ?
C4' C5' 1.574(3) . ?
C4' C20' 1.523(3) . ?
C5' C19' 1.550(3) . ?
C5' C10' 1.571(3) . ?
C9' C11' 1.545(3) . ?
C9' C8' 1.548(3) . ?
C9' C10' 1.562(3) . ?
C9' C18' 1.543(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.549(3) . ?
C8 C14 1.522(3) . ?
C8 C7 1.527(3) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.524(3) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C11' C12' 1.537(3) . ?
C8' H8' 1.0000 . ?
C8' C14' 1.536(3) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C9 C10 1.559(3) . ?
C9 C11 1.544(3) . ?
C9 C18 1.546(3) . ?
C3 C4 1.335(3) . ?
C15 C13 1.528(4) . ?
C15 C16 1.507(4) . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C14' C13' 1.553(3) . ?
C10 H10 1.0000 . ?
C10 C5 1.557(3) . ?
C10 C1 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.547(3) . ?
C6 C7 1.533(4) . ?
C5 C19 1.549(3) . ?
C5 C4 1.528(3) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.549(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.542(3) . ?
C12 C13 1.543(3) . ?
C10' H10' 1.0000 . ?
C10' C1' 1.536(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C4 1.505(3) . ?
C20 C20' 1.526(4) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.554(4) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C12' C13' 1.542(3) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C13 C17 1.530(4) . ?
C13' C15' 1.530(3) . ?
C13' C17' 1.527(4) . ?
C15' C16' 1.508(4) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?

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 O4 C4' 116.90(16) . . ?
C16 O6 H6 109.5 . . ?
C16' O2 H2 103(3) . . ?
O3 C3' C4' 122.3(2) . . ?
O3 C3' C2' 123.7(3) . . ?
C2' C3' C4' 113.7(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 112.09(18) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H6'A C6' H6'B 107.8 . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
C7' C6' H6'A 109.0 . . ?
C7' C6' H6'B 109.0 . . ?
C7' C6' C5' 112.9(2) . . ?
O4 C4' C3' 107.68(19) . . ?
O4 C4' C5' 106.69(17) . . ?
O4 C4' C20' 108.9(2) . . ?
C3' C4' C5' 104.7(2) . . ?
C20' C4' C3' 113.2(2) . . ?
C20' C4' C5' 115.18(19) . . ?
C6' C5' C4' 109.29(19) . . ?
C6' C5' C19' 108.6(2) . . ?
C6' C5' C10' 109.99(18) . . ?
C19' C5' C4' 107.78(19) . . ?
C19' C5' C10' 114.3(2) . . ?
C10' C5' C4' 106.79(17) . . ?
C11' C9' C8' 105.73(19) . . ?
C11' C9' C10' 109.29(19) . . ?
C8' C9' C10' 107.50(18) . . ?
C18' C9' C11' 108.4(2) . . ?
C18' C9' C8' 112.6(2) . . ?
C18' C9' C10' 113.0(2) . . ?
C9 C8 H8 106.6 . . ?
C14 C8 H8 106.6 . . ?
C14 C8 C9 112.6(2) . . ?
C14 C8 C7 111.71(19) . . ?
C7 C8 H8 106.6 . . ?
C7 C8 C9 112.2(2) . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 108.1 . . ?
C8' C7' C6' 110.61(19) . . ?
C8' C7' H7'A 109.5 . . ?
C8' C7' H7'B 109.5 . . ?
C9' C11' H11A 108.9 . . ?
C9' C11' H11B 108.9 . . ?
H11A C11' H11B 107.7 . . ?
C12' C11' C9' 113.4(2) . . ?
C12' C11' H11A 108.9 . . ?
C12' C11' H11B 108.9 . . ?
C9' C8' H8' 106.8 . . ?
C7' C8' C9' 112.16(19) . . ?
C7' C8' H8' 106.8 . . ?
C7' C8' C14' 111.55(19) . . ?
C14' C8' C9' 112.31(19) . . ?
C14' C8' H8' 106.8 . . ?
C5' C19' H19A 109.5 . . ?
C5' C19' H19B 109.5 . . ?
C5' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C8 C9 C10 107.02(18) . . ?
C11 C9 C8 105.81(19) . . ?
C11 C9 C10 110.00(18) . . ?
C11 C9 C18 107.7(2) . . ?
C18 C9 C8 112.90(19) . . ?
C18 C9 C10 113.2(2) . . ?
O4 C3 C2 109.75(18) . . ?
C4 C3 O4 124.2(2) . . ?
C4 C3 C2 126.0(2) . . ?
O5 C15 C13 121.7(3) . . ?
O5 C15 C16 117.5(3) . . ?
C16 C15 C13 120.7(2) . . ?
C8' C14' H14A 109.2 . . ?
C8' C14' H14B 109.2 . . ?
C8' C14' C13' 112.22(19) . . ?
H14A C14' H14B 107.9 . . ?
C13' C14' H14A 109.2 . . ?
C13' C14' H14B 109.2 . . ?
C9 C10 H10 104.8 . . ?
C5 C10 C9 115.03(17) . . ?
C5 C10 H10 104.8 . . ?
C1 C10 C9 115.36(18) . . ?
C1 C10 H10 104.8 . . ?
C1 C10 C5 110.61(19) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C7 C6 C5 112.7(2) . . ?
C6 C5 C10 108.07(19) . . ?
C6 C5 C19 109.4(2) . . ?
C19 C5 C10 114.5(2) . . ?
C4 C5 C10 109.34(18) . . ?
C4 C5 C6 110.18(19) . . ?
C4 C5 C19 105.3(2) . . ?
C8 C14 H14C 109.1 . . ?
C8 C14 H14D 109.1 . . ?
C8 C14 C13 112.43(19) . . ?
H14C C14 H14D 107.8 . . ?
C13 C14 H14C 109.1 . . ?
C13 C14 H14D 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.2(2) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C5' C10' H10' 105.3 . . ?
C9' C10' C5' 115.84(18) . . ?
C9' C10' H10' 105.3 . . ?
C1' C10' C5' 110.67(19) . . ?
C1' C10' C9' 113.3(2) . . ?
C1' C10' H10' 105.3 . . ?
H20A C20 H20B 107.9 . . ?
C4 C20 H20A 109.3 . . ?
C4 C20 H20B 109.3 . . ?
C4 C20 C20' 111.66(19) . . ?
C20' C20 H20A 109.3 . . ?
C20' C20 H20B 109.3 . . ?
C10' C1' H1'A 108.8 . . ?
C10' C1' H1'B 108.8 . . ?
C10' C1' C2' 113.7(2) . . ?
H1'A C1' H1'B 107.7 . . ?
C2' C1' H1'A 108.8 . . ?
C2' C1' H1'B 108.8 . . ?
C11' C12' H12C 108.8 . . ?
C11' C12' H12D 108.8 . . ?
C11' C12' C13' 113.6(2) . . ?
H12C C12' H12D 107.7 . . ?
C13' C12' H12C 108.8 . . ?
C13' C12' H12D 108.8 . . ?
C9 C11 H11C 108.8 . . ?
C9 C11 H11D 108.8 . . ?
C12 C11 C9 113.66(19) . . ?
C12 C11 H11C 108.8 . . ?
C12 C11 H11D 108.8 . . ?
H11C C11 H11D 107.7 . . ?
C9' C18' H18A 109.5 . . ?
C9' C18' H18B 109.5 . . ?
C9' C18' H18C 109.5 . . ?
H18A C18' H18B 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C8 C7 C6 111.43(19) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C2 C1 C10 110.23(18) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C10 C1 H1A 109.6 . . ?
C10 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C5 C19 H19D 109.5 . . ?
C5 C19 H19E 109.5 . . ?
C5 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C9 C18 H18D 109.5 . . ?
C9 C18 H18E 109.5 . . ?
C9 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C3' C2' C1' 110.6(2) . . ?
C3' C2' H2'A 109.5 . . ?
C3' C2' H2'B 109.5 . . ?
C1' C2' H2'A 109.5 . . ?
C1' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 108.1 . . ?
C15 C13 C14 105.16(19) . . ?
C15 C13 C12 112.2(2) . . ?
C15 C13 C17 108.1(2) . . ?
C12 C13 C14 109.9(2) . . ?
C17 C13 C14 110.9(2) . . ?
C17 C13 C12 110.5(2) . . ?
C12' C13' C14' 109.9(2) . . ?
C15' C13' C14' 104.77(19) . . ?
C15' C13' C12' 109.4(2) . . ?
C17' C13' C14' 111.0(2) . . ?
C17' C13' C12' 111.2(2) . . ?
C17' C13' C15' 110.3(2) . . ?
O1 C15' C13' 122.6(3) . . ?
O1 C15' C16' 117.9(3) . . ?
C16' C15' C13' 119.4(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 C20 120.4(2) . . ?
C20 C4 C5 118.1(2) . . ?
C4' C20' C20 111.0(2) . . ?
C4' C20' H20C 109.4 . . ?
C4' C20' H20D 109.4 . . ?
C20 C20' H20C 109.4 . . ?
C20 C20' H20D 109.4 . . ?
H20C C20' H20D 108.0 . . ?
C13' C17' H17A 109.5 . . ?
C13' C17' H17B 109.5 . . ?
C13' C17' H17C 109.5 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C13 C17 H17D 109.5 . . ?
C13 C17 H17E 109.5 . . ?
C13 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
O6 C16 C15 110.5(2) . . ?
O6 C16 H16A 109.6 . . ?
O6 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O2 C16' C15' 110.6(3) . . ?
O2 C16' H16C 109.5 . . ?
O2 C16' H16D 109.5 . . ?
C15' C16' H16C 109.5 . . ?
C15' C16' H16D 109.5 . . ?
H16C C16' H16D 108.1 . . ?


_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_cu_2022189_0m
_database_code_depnum_ccdc_archive 'CCDC 2257956'
loop_
_audit_author_name
_audit_author_address
'Yu Ren'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 O6'
_chemical_formula_sum            'C40 H60 O6'
_chemical_formula_weight         636.88
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.9518(2)
_cell_length_b                   14.2638(3)
_cell_length_c                   17.5248(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.3940(10)
_cell_angle_gamma                90
_cell_volume                     1734.70(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.44
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1544 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8651. 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    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30435
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.520
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                6739
_reflns_number_total             6985
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.209
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 3075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.045
_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)+(0.0425P)²+0.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0739
_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:
 C10'(H10'), C8'(H8'), C8(H8), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C14'(H14A,H14B), C7'(H7'A,H7'B), C20'(H20A,H20B), C1'(H1'A,H1'B), C1(H1A,H1B),
  C12(H12A,H12B), C11'(H11A,H11B), C6'(H6'A,H6'B), C12'(H12C,H12D), C20(H20C,
 H20D), C7(H7A,H7B), C2'(H2'A,H2'B), C2(H2A,H2B), C14(H14C,H14D), C11(H11C,
 H11D), C6(H6A,H6B), C16'(H16A,H16B), C16(H16C,H16D)
2.c Idealised Me refined as rotating group:
 C17'(H17A,H17B,H17C), C19'(H19A,H19B,H19C), C18(H18A,H18B,H18C), C18'(H18D,
 H18E,H18F), C17(H17D,H17E,H17F), C19(H19D,H19E,H19F)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O3 O 0.27125(16) 0.61167(8) 0.61181(6) 0.0221(2) Uani 1 1 d . . . . .
O4 O 0.3200(2) 0.84428(9) 0.66916(8) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.3853(2) 0.39484(12) 0.08523(10) 0.0483(4) Uani 1 1 d . . . . .
O6 O 0.1240(3) 0.15517(12) 1.04346(10) 0.0468(4) Uani 1 1 d . . . . .
O5 O 0.3705(3) 0.19643(14) 0.94436(11) 0.0600(5) Uani 1 1 d . . . . .
O1 O 0.7564(3) 0.38501(15) 0.09053(13) 0.0625(5) Uani 1 1 d . . . . .
H1 H 0.667920 0.359414 0.063230 0.094 Uiso 1 1 calc GR . . . .
C3 C 0.2064(2) 0.63620(11) 0.53843(9) 0.0217(3) Uani 1 1 d . . . . .
C5' C 0.4524(2) 0.63129(11) 0.73143(9) 0.0201(3) Uani 1 1 d . . . . .
C14' C 0.4169(2) 0.36554(12) 0.86582(9) 0.0230(3) Uani 1 1 d . . . . .
H14A H 0.486955 0.386617 0.913587 0.028 Uiso 1 1 calc R . . . .
H14B H 0.491079 0.313560 0.844356 0.028 Uiso 1 1 calc R . . . .
C10' C 0.2617(2) 0.59999(11) 0.76798(9) 0.0194(3) Uani 1 1 d . . . . .
H10' H 0.189875 0.563414 0.726778 0.023 Uiso 1 1 calc R . . . .
C13 C 0.3387(2) 0.51552(11) 0.17744(9) 0.0242(3) Uani 1 1 d . . . . .
C9' C 0.2860(2) 0.53065(11) 0.83635(9) 0.0194(3) Uani 1 1 d . . . . .
C8' C 0.4045(2) 0.44663(11) 0.80880(9) 0.0196(3) Uani 1 1 d . . . . .
H8' H 0.333098 0.422114 0.761749 0.024 Uiso 1 1 calc R . . . .
C7' C 0.6013(2) 0.47816(12) 0.78431(10) 0.0239(3) Uani 1 1 d . . . . .
H7'A H 0.677227 0.422709 0.770263 0.029 Uiso 1 1 calc R . . . .
H7'B H 0.672128 0.510195 0.827511 0.029 Uiso 1 1 calc R . . . .
C20' C 0.5496(2) 0.70958(13) 0.60240(10) 0.0256(3) Uani 1 1 d . . . . .
H20A H 0.628103 0.654270 0.590162 0.031 Uiso 1 1 calc R . . . .
H20B H 0.634852 0.755409 0.630106 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2865(2) 0.70274(11) 0.49694(9) 0.0224(3) Uani 1 1 d . . . . .
C1' C 0.1305(2) 0.68395(11) 0.78261(10) 0.0254(3) Uani 1 1 d . . . . .
H1'A H 0.196926 0.726587 0.820150 0.031 Uiso 1 1 calc R . . . .
H1'B H 0.011102 0.661387 0.804687 0.031 Uiso 1 1 calc R . . . .
C4' C 0.3891(2) 0.67974(11) 0.65316(9) 0.0210(3) Uani 1 1 d . . . . .
C13' C 0.2155(2) 0.32934(11) 0.88448(9) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.2236(2) 0.57846(11) 0.33588(9) 0.0209(3) Uani 1 1 d . . . . .
C1 C -0.0474(2) 0.59566(12) 0.43278(10) 0.0258(3) Uani 1 1 d . . . . .
H1A H -0.161889 0.635780 0.438482 0.031 Uiso 1 1 calc R . . . .
H1B H -0.092673 0.536336 0.408504 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2136(3) 0.45471(12) 0.22790(10) 0.0274(3) Uani 1 1 d . . . . .
H12A H 0.123355 0.417068 0.194539 0.033 Uiso 1 1 calc R . . . .
H12B H 0.297995 0.410675 0.257986 0.033 Uiso 1 1 calc R . . . .
C11' C 0.0851(2) 0.49267(11) 0.85343(9) 0.0223(3) Uani 1 1 d . . . . .
H11A H 0.008287 0.544310 0.873956 0.027 Uiso 1 1 calc R . . . .
H11B H 0.018570 0.471475 0.804971 0.027 Uiso 1 1 calc R . . . .
C15 C 0.4593(3) 0.44947(12) 0.13087(10) 0.0276(3) Uani 1 1 d . . . . .
C6' C 0.5785(2) 0.54496(12) 0.71597(9) 0.0237(3) Uani 1 1 d . . . . .
H6'A H 0.520065 0.510358 0.671447 0.028 Uiso 1 1 calc R . . . .
H6'B H 0.707631 0.566586 0.702660 0.028 Uiso 1 1 calc R . . . .
C12' C 0.0918(2) 0.41118(11) 0.91054(10) 0.0239(3) Uani 1 1 d . . . . .
H12C H -0.040926 0.388576 0.916911 0.029 Uiso 1 1 calc R . . . .
H12D H 0.144877 0.433929 0.960844 0.029 Uiso 1 1 calc R . . . .
C3' C 0.2630(2) 0.76418(12) 0.67322(10) 0.0249(3) Uani 1 1 d . . . . .
C20 C 0.4642(2) 0.75383(12) 0.52816(10) 0.0265(3) Uani 1 1 d . . . . .
H20C H 0.430854 0.820051 0.537938 0.032 Uiso 1 1 calc R . . . .
H20D H 0.562314 0.753045 0.489460 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4611(3) 0.71284(12) 0.32827(10) 0.0279(3) Uani 1 1 d . . . . .
H7A H 0.547755 0.681710 0.367355 0.033 Uiso 1 1 calc R . . . .
H7B H 0.541317 0.748619 0.293627 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3428(2) 0.63939(12) 0.28287(9) 0.0227(3) Uani 1 1 d . . . . .
H8 H 0.247214 0.674940 0.249210 0.027 Uiso 1 1 calc R . . . .
C2' C 0.0779(2) 0.73822(12) 0.70823(11) 0.0278(3) Uani 1 1 d . . . . .
H2'A H -0.002196 0.698627 0.672482 0.033 Uiso 1 1 calc R . . . .
H2'B H 0.004000 0.795396 0.719490 0.033 Uiso 1 1 calc R . . . .
C2 C 0.0431(2) 0.57326(12) 0.51269(9) 0.0250(3) Uani 1 1 d . . . . .
H2A H -0.058169 0.577588 0.549953 0.030 Uiso 1 1 calc R . . . .
H2B H 0.090150 0.507743 0.513050 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4634(2) 0.58196(12) 0.22933(9) 0.0254(3) Uani 1 1 d . . . . .
H14C H 0.559193 0.544524 0.260275 0.031 Uiso 1 1 calc R . . . .
H14D H 0.534598 0.625211 0.196992 0.031 Uiso 1 1 calc R . . . .
C17' C 0.1133(3) 0.28038(12) 0.81450(10) 0.0275(3) Uani 1 1 d . . . . .
H17A H 0.105276 0.323746 0.771046 0.041 Uiso 1 1 calc GR . . . .
H17B H -0.016915 0.261742 0.826921 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.186641 0.224663 0.801191 0.041 Uiso 1 1 calc GR . . . .
C15' C 0.2383(3) 0.25214(13) 0.94441(10) 0.0292(4) Uani 1 1 d . . . . .
C19' C 0.5727(2) 0.70231(13) 0.78057(10) 0.0267(3) Uani 1 1 d . . . . .
H19A H 0.487135 0.749788 0.800622 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.666427 0.732778 0.749094 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.640876 0.669479 0.823209 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.0872(2) 0.64535(11) 0.37860(9) 0.0226(3) Uani 1 1 d . . . . .
H10 H -0.000697 0.673283 0.337455 0.027 Uiso 1 1 calc R . . . .
C18 C 0.3535(3) 0.51781(12) 0.39006(10) 0.0276(3) Uani 1 1 d . . . . .
H18A H 0.444956 0.482978 0.360397 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.273912 0.473595 0.417151 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.424473 0.558203 0.427180 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.0975(2) 0.51292(12) 0.28289(10) 0.0264(3) Uani 1 1 d . . . . .
H11C H 0.025274 0.469753 0.314945 0.032 Uiso 1 1 calc R . . . .
H11D H 0.002294 0.551424 0.252597 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3246(3) 0.77916(12) 0.36690(10) 0.0288(4) Uani 1 1 d . . . . .
H6A H 0.247032 0.813526 0.326795 0.035 Uiso 1 1 calc R . . . .
H6B H 0.402373 0.825887 0.396950 0.035 Uiso 1 1 calc R . . . .
C16' C 0.0887(3) 0.23867(14) 1.00207(11) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.091734 0.292569 1.037716 0.039 Uiso 1 1 calc R . . . .
H16B H -0.040860 0.236001 0.975518 0.039 Uiso 1 1 calc R . . . .
C18' C 0.3753(2) 0.57625(13) 0.90991(9) 0.0270(3) Uani 1 1 d . . . . .
H18D H 0.507099 0.596552 0.901518 0.041 Uiso 1 1 calc GR . . . .
H18E H 0.377836 0.530571 0.951726 0.041 Uiso 1 1 calc GR . . . .
H18F H 0.297915 0.630606 0.923238 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.1867(2) 0.73093(11) 0.42011(10) 0.0244(3) Uani 1 1 d . . . . .
C17 C 0.2115(3) 0.57058(13) 0.11828(10) 0.0313(4) Uani 1 1 d . . . . .
H17D H 0.143122 0.526619 0.083290 0.047 Uiso 1 1 calc GR . . . .
H17E H 0.292476 0.612053 0.089216 0.047 Uiso 1 1 calc GR . . . .
H17F H 0.117764 0.608135 0.144632 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.0333(3) 0.80516(14) 0.43776(12) 0.0368(4) Uani 1 1 d . . . . .
H19D H -0.052583 0.779649 0.474970 0.055 Uiso 1 1 calc GR . . . .
H19E H -0.041952 0.821438 0.390577 0.055 Uiso 1 1 calc GR . . . .
H19F H 0.097364 0.861432 0.458932 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.6757(3) 0.44973(17) 0.14056(15) 0.0456(5) Uani 1 1 d . . . . .
H16C H 0.724398 0.513399 0.130154 0.055 Uiso 1 1 calc R . . . .
H16D H 0.716097 0.433375 0.194022 0.055 Uiso 1 1 calc R . . . .
H6 H 0.226(6) 0.133(3) 1.024(2) 0.068(10) 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
O3 C3 1.382(2) . ?
O3 C4' 1.4383(19) . ?
O4 C3' 1.213(2) . ?
O2 C15 1.210(3) . ?
O6 C16' 1.409(2) . ?
O6 H6 0.87(4) . ?
O5 C15' 1.215(2) . ?
O1 H1 0.8400 . ?
O1 C16 1.412(3) . ?
C3 C4 1.337(2) . ?
C3 C2 1.496(2) . ?
C5' C10' 1.5708(19) . ?
C5' C4' 1.575(2) . ?
C5' C6' 1.545(2) . ?
C5' C19' 1.543(2) . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C14' C8' 1.528(2) . ?
C14' C13' 1.545(2) . ?
C10' H10' 1.0000 . ?
C10' C9' 1.555(2) . ?
C10' C1' 1.536(2) . ?
C13 C12 1.543(2) . ?
C13 C15 1.529(2) . ?
C13 C14 1.544(2) . ?
C13 C17 1.538(2) . ?
C9' C8' 1.548(2) . ?
C9' C11' 1.5433(19) . ?
C9' C18' 1.541(2) . ?
C8' H8' 1.0000 . ?
C8' C7' 1.526(2) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C6' 1.531(2) . ?
C20' H20A 0.9900 . ?
C20' H20B 0.9900 . ?
C20' C4' 1.528(2) . ?
C20' C20 1.534(2) . ?
C4 C20 1.509(2) . ?
C4 C5 1.531(2) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.541(3) . ?
C4' C3' 1.542(2) . ?
C13' C12' 1.535(2) . ?
C13' C17' 1.547(2) . ?
C13' C15' 1.523(2) . ?
C9 C8 1.548(2) . ?
C9 C10 1.566(2) . ?
C9 C18 1.538(2) . ?
C9 C11 1.552(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.534(2) . ?
C1 C10 1.544(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.537(2) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C11' C12' 1.533(2) . ?
C15 C16 1.503(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C3' C2' 1.504(2) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(2) . ?
C7 C6 1.526(2) . ?
C8 H8 1.0000 . ?
C8 C14 1.532(2) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C15' C16' 1.505(2) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C5 1.561(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.539(2) . ?
C16' H16A 0.9900 . ?
C16' H16B 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C5 C19 1.547(2) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?

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 O3 C4' 116.27(12) . . ?
C16' O6 H6 103(2) . . ?
C16 O1 H1 109.5 . . ?
O3 C3 C2 109.19(13) . . ?
C4 C3 O3 124.19(14) . . ?
C4 C3 C2 126.53(15) . . ?
C10' C5' C4' 106.30(12) . . ?
C6' C5' C10' 110.27(12) . . ?
C6' C5' C4' 109.22(12) . . ?
C19' C5' C10' 113.68(12) . . ?
C19' C5' C4' 108.19(13) . . ?
C19' C5' C6' 109.07(13) . . ?
H14A C14' H14B 107.9 . . ?
C8' C14' H14A 109.2 . . ?
C8' C14' H14B 109.2 . . ?
C8' C14' C13' 112.01(13) . . ?
C13' C14' H14A 109.2 . . ?
C13' C14' H14B 109.2 . . ?
C5' C10' H10' 104.6 . . ?
C9' C10' C5' 116.05(12) . . ?
C9' C10' H10' 104.6 . . ?
C1' C10' C5' 111.73(12) . . ?
C1' C10' H10' 104.6 . . ?
C1' C10' C9' 113.93(12) . . ?
C12 C13 C14 108.86(13) . . ?
C15 C13 C12 107.76(13) . . ?
C15 C13 C14 112.72(14) . . ?
C15 C13 C17 105.46(13) . . ?
C17 C13 C12 110.61(15) . . ?
C17 C13 C14 111.35(14) . . ?
C8' C9' C10' 106.72(12) . . ?
C11' C9' C10' 108.33(12) . . ?
C11' C9' C8' 107.04(12) . . ?
C18' C9' C10' 113.33(13) . . ?
C18' C9' C8' 113.07(13) . . ?
C18' C9' C11' 108.09(12) . . ?
C14' C8' C9' 113.13(12) . . ?
C14' C8' H8' 106.3 . . ?
C9' C8' H8' 106.3 . . ?
C7' C8' C14' 112.97(13) . . ?
C7' C8' C9' 111.24(13) . . ?
C7' C8' H8' 106.3 . . ?
C8' C7' H7'A 109.5 . . ?
C8' C7' H7'B 109.5 . . ?
C8' C7' C6' 110.51(13) . . ?
H7'A C7' H7'B 108.1 . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H20A C20' H20B 108.1 . . ?
C4' C20' H20A 109.6 . . ?
C4' C20' H20B 109.6 . . ?
C4' C20' C20 110.43(13) . . ?
C20 C20' H20A 109.6 . . ?
C20 C20' H20B 109.6 . . ?
C3 C4 C20 120.28(15) . . ?
C3 C4 C5 118.86(15) . . ?
C20 C4 C5 120.71(14) . . ?
C10' C1' H1'A 109.4 . . ?
C10' C1' H1'B 109.4 . . ?
C10' C1' C2' 111.33(13) . . ?
H1'A C1' H1'B 108.0 . . ?
C2' C1' H1'A 109.4 . . ?
C2' C1' H1'B 109.4 . . ?
O3 C4' C5' 105.31(12) . . ?
O3 C4' C20' 107.96(12) . . ?
O3 C4' C3' 109.12(12) . . ?
C20' C4' C5' 116.94(13) . . ?
C20' C4' C3' 111.07(13) . . ?
C3' C4' C5' 106.10(12) . . ?
C14' C13' C17' 111.26(13) . . ?
C12' C13' C14' 109.84(13) . . ?
C12' C13' C17' 109.85(14) . . ?
C15' C13' C14' 109.21(13) . . ?
C15' C13' C12' 112.44(13) . . ?
C15' C13' C17' 104.15(13) . . ?
C8 C9 C10 107.78(12) . . ?
C8 C9 C11 106.42(13) . . ?
C18 C9 C8 111.77(13) . . ?
C18 C9 C10 113.42(13) . . ?
C18 C9 C11 108.72(13) . . ?
C11 C9 C10 108.46(12) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C2 C1 C10 115.21(13) . . ?
C10 C1 H1A 108.5 . . ?
C10 C1 H1B 108.5 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 C13 112.98(13) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C9' C11' H11A 108.8 . . ?
C9' C11' H11B 108.8 . . ?
H11A C11' H11B 107.7 . . ?
C12' C11' C9' 113.58(13) . . ?
C12' C11' H11A 108.8 . . ?
C12' C11' H11B 108.8 . . ?
O2 C15 C13 121.63(16) . . ?
O2 C15 C16 117.39(17) . . ?
C16 C15 C13 120.98(16) . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
C7' C6' C5' 113.10(13) . . ?
C7' C6' H6'A 109.0 . . ?
C7' C6' H6'B 109.0 . . ?
H6'A C6' H6'B 107.8 . . ?
C13' C12' H12C 109.2 . . ?
C13' C12' H12D 109.2 . . ?
C11' C12' C13' 112.22(13) . . ?
C11' C12' H12C 109.2 . . ?
C11' C12' H12D 109.2 . . ?
H12C C12' H12D 107.9 . . ?
O4 C3' C4' 122.00(15) . . ?
O4 C3' C2' 123.12(15) . . ?
C2' C3' C4' 114.34(13) . . ?
C20' C20 H20C 109.2 . . ?
C20' C20 H20D 109.2 . . ?
C4 C20 C20' 112.12(13) . . ?
C4 C20 H20C 109.2 . . ?
C4 C20 H20D 109.2 . . ?
H20C C20 H20D 107.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 109.05(14) . . ?
C9 C8 H8 106.2 . . ?
C7 C8 C9 111.33(13) . . ?
C7 C8 H8 106.2 . . ?
C7 C8 C14 112.86(13) . . ?
C14 C8 C9 113.52(13) . . ?
C14 C8 H8 106.2 . . ?
C1' C2' H2'A 110.2 . . ?
C1' C2' H2'B 110.2 . . ?
C3' C2' C1' 107.63(14) . . ?
C3' C2' H2'A 110.2 . . ?
C3' C2' H2'B 110.2 . . ?
H2'A C2' H2'B 108.5 . . ?
C3 C2 C1 114.39(14) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C13 C14 H14C 109.1 . . ?
C13 C14 H14D 109.1 . . ?
C8 C14 C13 112.37(13) . . ?
C8 C14 H14C 109.1 . . ?
C8 C14 H14D 109.1 . . ?
H14C C14 H14D 107.9 . . ?
C13' C17' H17A 109.5 . . ?
C13' C17' H17B 109.5 . . ?
C13' C17' H17C 109.5 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
O5 C15' C13' 121.34(16) . . ?
O5 C15' C16' 118.02(17) . . ?
C16' C15' C13' 120.50(15) . . ?
C5' C19' H19A 109.5 . . ?
C5' C19' H19B 109.5 . . ?
C5' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C9 C10 H10 105.0 . . ?
C1 C10 C9 114.85(13) . . ?
C1 C10 H10 105.0 . . ?
C1 C10 C5 109.89(13) . . ?
C5 C10 C9 115.78(13) . . ?
C5 C10 H10 105.0 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C11 H11C 108.8 . . ?
C9 C11 H11D 108.8 . . ?
C12 C11 C9 113.69(14) . . ?
C12 C11 H11C 108.8 . . ?
C12 C11 H11D 108.8 . . ?
H11C C11 H11D 107.7 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C7 C6 C5 114.68(14) . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
O6 C16' C15' 110.36(16) . . ?
O6 C16' H16A 109.6 . . ?
O6 C16' H16B 109.6 . . ?
C15' C16' H16A 109.6 . . ?
C15' C16' H16B 109.6 . . ?
H16A C16' H16B 108.1 . . ?
C9' C18' H18D 109.5 . . ?
C9' C18' H18E 109.5 . . ?
C9' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C4 C5 C10 111.68(13) . . ?
C4 C5 C6 112.58(14) . . ?
C4 C5 C19 106.60(14) . . ?
C6 C5 C10 109.99(13) . . ?
C6 C5 C19 106.06(14) . . ?
C19 C5 C10 109.68(14) . . ?
C13 C17 H17D 109.5 . . ?
C13 C17 H17E 109.5 . . ?
C13 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C5 C19 H19D 109.5 . . ?
C5 C19 H19E 109.5 . . ?
C5 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
O1 C16 C15 111.10(19) . . ?
O1 C16 H16C 109.4 . . ?
O1 C16 H16D 109.4 . . ?
C15 C16 H16C 109.4 . . ?
C15 C16 H16D 109.4 . . ?
H16C C16 H16D 108.0 . . ?


_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_20220561_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2257955'
loop_
_audit_author_name
_audit_author_address
'Yu Ren'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H58 O6'
_chemical_formula_sum            'C39 H58 O6'
_chemical_formula_weight         622.85
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.4735(6)
_cell_length_b                   7.8392(2)
_cell_length_c                   24.0193(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.264(2)
_cell_angle_gamma                90
_cell_volume                     3501.51(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    170
_cell_measurement_theta_max      74.588
_cell_measurement_theta_min      2.376
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1438 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.8989. 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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58386
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.749
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                11524
_reflns_number_total             14096
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.480
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 4254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.069
_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)+(0.1028P)²+0.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1821
_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. Restrained distances
 O5-H5
 0.87 with sigma of 0.02
 O02I-C02H
 1.4 with sigma of 0.02
 C02H-C02B
 1.6 with sigma of 0.02
 C02B-O02I
 2.5 with sigma of 0.02
 C16-C15 \\sim C02H-C02B
 with sigma of 0.02
 O02I-C02H \\sim O1-C16
 with sigma of 0.02
 O1-C15 \\sim O02I-C02B
 with sigma of 0.02
 O1-O2 \\sim O02I-O022
 with sigma of 0.02
 O022-C02B \\sim O2-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O02I) \\sim Ueq, Uanis(C02H) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C02B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O022(0.5) C02B(0.5) C02H(0.5) H02U(0.5) H02V(0.5) O02I(0.5)
 H02W(0.5) O2AA(0.5) O3AA(0.5) H3AA(0.5) C1AA(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C00G(H00G), C00H(H00H), C00I(H00I), C8'(H8'), C00Q(H00Q), C8(H8),
 C10'(H10')
5.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C20'(H20A,H20B), C2'(H2'A,H2'B), C00U(H00F,H00J), C20(H20C,
 H20D), C11(H11A,H11B), C6(H6A,H6B), C013(H01A,H01B), C6'(H6'A,H6'B), C1'(H1'A,
 H1'B), C01C(H01C,H01D), C01D(H01E,H01F), C01E(H01G,H01H), C7'(H7'A,H7'B),
 C2(H2A,H2B), C01H(H01I,H01J), C01J(H01K,H01L), C14'(H14A,H14B), C1(H1A,H1B),
 C01M(H01M,H01N), C12(H12A,H12B), C7(H7A,H7B), C01P(H01O,H01P), C01U(H01T,H01U),
  C14(H14C,H14D), C01X(H01V,H01W), C12'(H12C,H12D), C11'(H11C,H11D), C025(H02A,
 H02B), C026(H02C,H02D), C027(H02E,H02F), C02A(H02M,H02N), C02H(H02U,H02V),
 C16(H16A,H16B), C0AA(H0AA,H0AB)
5.c Tetrahedral OH refined with riding coordinates:
 O02I(H02W), O3AA(H3AA)
5.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00E), C19'(H19A,H19B,H19C), C18'(H18A,H18B,H18C), C01R(H01Q,
 H01R,H01S), C19(H19D,H19E,H19F), C18(H18D,H18E,H18F), C17(H17A,H17B,H17C),
 C028(H02G,H02H,H02I), C029(H02J,H02K,H02L), C17'(H17D,H17E,H17F), C02E(H02O,
 H02P,H02Q), C02F(H02R,H02S,H02T)
5.e Idealised tetrahedral OH refined as rotating group:
 O024(H024), O1(H1)
;
_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
O001 O 0.31397(17) 0.2560(3) 0.96567(12) 0.0521(6) Uani 1 1 d . . . . .
O4 O 0.20240(13) 0.8115(4) 0.56541(11) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.28888(17) 0.6994(4) 0.70816(13) 0.0595(7) Uani 1 1 d . . . . .
O004 O 0.21584(19) -0.1163(4) 0.93065(17) 0.0702(9) Uani 1 1 d . . . . .
O005 O -0.0418(2) 0.7411(6) 1.18575(17) 0.0766(10) Uani 1 1 d . . . . .
C3 C 0.2713(2) 0.6810(5) 0.65558(18) 0.0478(8) Uani 1 1 d . . . . .
C4' C 0.1338(2) 0.9255(5) 0.62508(15) 0.0454(8) Uani 1 1 d . . . . .
C008 C 0.3169(2) 0.0734(5) 0.96058(17) 0.0477(8) Uani 1 1 d . . . . .
C10 C 0.31868(19) 0.6319(5) 0.55390(17) 0.0447(8) Uani 1 1 d . . . . .
H10 H 0.268738 0.638887 0.526617 0.054 Uiso 1 1 calc R . . . .
C4 C 0.26696(19) 0.8309(5) 0.61352(16) 0.0435(8) Uani 1 1 d . . . . .
C00B C 0.3732(2) 0.0406(5) 0.92633(16) 0.0451(8) Uani 1 1 d . . . . .
C00C C 0.2663(2) 0.2340(4) 1.04736(17) 0.0461(8) Uani 1 1 d . . . . .
C00D C 0.2349(2) 0.3192(5) 1.09148(17) 0.0486(8) Uani 1 1 d . . . . .
C5 C 0.33092(19) 0.8063(5) 0.58709(17) 0.0458(8) Uani 1 1 d . . . . .
O5 O -0.2177(2) 0.4936(8) 0.7414(2) 0.0955(14) Uani 1 1 d D . . . .
C00G C 0.1964(2) 0.4856(4) 1.06317(18) 0.0469(8) Uani 1 1 d . . . . .
H00G H 0.159960 0.446936 1.026502 0.056 Uiso 1 1 calc R . . . .
C00H C 0.0985(2) 0.4541(5) 1.11040(18) 0.0502(9) Uani 1 1 d . . . . .
H00H H 0.067037 0.414406 1.071643 0.060 Uiso 1 1 calc R . . . .
C00I C 0.4756(2) 0.2276(5) 0.87660(18) 0.0508(9) Uani 1 1 d . . . . .
H00I H 0.464261 0.338527 0.892448 0.061 Uiso 1 1 calc R . . . .
C00J C 0.2830(2) 0.3235(5) 1.00605(17) 0.0468(8) Uani 1 1 d . . . . .
C00K C 0.4479(2) 0.0983(5) 0.96305(16) 0.0509(9) Uani 1 1 d . . . . .
H00A H 0.443761 0.211742 0.979857 0.061 Uiso 1 1 calc R . . . .
H00B H 0.465974 0.017455 0.995810 0.061 Uiso 1 1 calc R . . . .
C3' C 0.1384(2) 0.8396(5) 0.57808(17) 0.0475(8) Uani 1 1 d . . . . .
C8' C -0.0435(2) 0.7550(6) 0.68457(18) 0.0541(9) Uani 1 1 d . . . . .
H8' H -0.011922 0.652183 0.695038 0.065 Uiso 1 1 calc R . . . .
C20' C 0.1992(2) 1.0096(5) 0.66579(18) 0.0528(9) Uani 1 1 d . . . . .
H20A H 0.211643 0.951733 0.704130 0.063 Uiso 1 1 calc R . . . .
H20B H 0.187920 1.130153 0.671681 0.063 Uiso 1 1 calc R . . . .
C9' C -0.0616(2) 0.7746(6) 0.61770(18) 0.0541(9) Uani 1 1 d . . . . .
C00P C 0.1525(2) 0.5819(5) 1.09726(19) 0.0508(9) Uani 1 1 d . . . . .
C00Q C 0.3485(2) 0.1477(5) 0.86829(16) 0.0495(9) Uani 1 1 d . . . . .
H00Q H 0.342617 0.266506 0.881309 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3674(2) 0.5996(5) 0.51396(18) 0.0492(8) Uani 1 1 d . . . . .
C00S C 0.4149(3) -0.0011(6) 0.80318(19) 0.0619(11) Uani 1 1 d . . . . .
H00C H 0.441425 0.023883 0.775276 0.093 Uiso 1 1 calc GR . . . .
H00D H 0.367956 -0.050200 0.782481 0.093 Uiso 1 1 calc GR . . . .
H00E H 0.442228 -0.082706 0.832290 0.093 Uiso 1 1 calc GR . . . .
C2' C 0.0787(2) 0.7618(7) 0.53194(17) 0.0546(10) Uani 1 1 d . . . . .
H2'A H 0.084535 0.636254 0.533168 0.066 Uiso 1 1 calc R . . . .
H2'B H 0.080693 0.801924 0.493369 0.066 Uiso 1 1 calc R . . . .
C00U C 0.5026(2) 0.1093(6) 0.92899(19) 0.0560(10) Uani 1 1 d . . . . .
H00F H 0.548894 0.152747 0.954780 0.067 Uiso 1 1 calc R . . . .
H00J H 0.511075 -0.005955 0.915470 0.067 Uiso 1 1 calc R . . . .
C00V C 0.4040(2) 0.1641(5) 0.83367(17) 0.0519(9) Uani 1 1 d . . . . .
C00W C 0.2442(2) 0.0115(6) 0.9204(2) 0.0553(10) Uani 1 1 d . . . . .
C5' C 0.0611(2) 0.9440(5) 0.63760(16) 0.0461(8) Uani 1 1 d . . . . .
C20 C 0.2634(2) 1.0027(5) 0.64219(19) 0.0515(9) Uani 1 1 d . . . . .
H20C H 0.308125 1.020985 0.674443 0.062 Uiso 1 1 calc R . . . .
H20D H 0.259369 1.094997 0.613282 0.062 Uiso 1 1 calc R . . . .
C15 C 0.4136(3) 0.5511(9) 0.3468(2) 0.0742(15) Uani 1 1 d D . . . .
C8 C 0.3569(2) 0.7538(6) 0.47233(19) 0.0528(9) Uani 1 1 d . . . . .
H8 H 0.304209 0.761262 0.451842 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3393(2) 0.4420(6) 0.4760(2) 0.0567(10) Uani 1 1 d . . . . .
H11A H 0.348957 0.339011 0.500936 0.068 Uiso 1 1 calc R . . . .
H11B H 0.286587 0.452179 0.458738 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3306(2) 0.9539(5) 0.54445(19) 0.0536(9) Uani 1 1 d . . . . .
H6A H 0.280682 0.973106 0.519615 0.064 Uiso 1 1 calc R . . . .
H6B H 0.347053 1.059381 0.567169 0.064 Uiso 1 1 calc R . . . .
C013 C 0.2486(3) 0.5976(5) 1.0426(2) 0.0575(10) Uani 1 1 d . . . . .
H01A H 0.225277 0.707728 1.027990 0.069 Uiso 1 1 calc R . . . .
H01B H 0.291812 0.621475 1.075752 0.069 Uiso 1 1 calc R . . . .
C6' C 0.0711(2) 0.9231(6) 0.70324(17) 0.0537(9) Uani 1 1 d . . . . .
H6'A H 0.101408 0.821488 0.717610 0.064 Uiso 1 1 calc R . . . .
H6'B H 0.097052 1.023916 0.724097 0.064 Uiso 1 1 calc R . . . .
C15' C -0.2186(3) 0.5388(7) 0.6911(3) 0.0690(12) Uani 1 1 d . . . . .
C10' C 0.0111(2) 0.7995(5) 0.60403(16) 0.0479(8) Uani 1 1 d . . . . .
H10' H 0.038390 0.692185 0.618244 0.058 Uiso 1 1 calc R . . . .
C017 C 0.5102(4) 0.4031(6) 0.7998(2) 0.0732(14) Uani 1 1 d . . . . .
C1' C 0.0057(2) 0.8069(7) 0.53915(17) 0.0583(10) Uani 1 1 d . . . . .
H1'A H -0.031152 0.725123 0.517075 0.070 Uiso 1 1 calc R . . . .
H1'B H -0.008736 0.922814 0.523760 0.070 Uiso 1 1 calc R . . . .
C13' C -0.1476(3) 0.5489(6) 0.6762(2) 0.0657(12) Uani 1 1 d . . . . .
O6 O -0.2760(2) 0.5758(11) 0.6520(3) 0.134(3) Uani 1 1 d . . . . .
C19' C 0.0346(3) 1.1273(6) 0.6198(2) 0.0597(10) Uani 1 1 d . . . . .
H19A H 0.074914 1.207041 0.633191 0.090 Uiso 1 1 calc GR . . . .
H19B H -0.003024 1.157254 0.637548 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.015126 1.134027 0.577229 0.090 Uiso 1 1 calc GR . . . .
C01C C 0.2813(3) 0.0443(5) 1.0529(2) 0.0569(10) Uani 1 1 d . . . . .
H01C H 0.235801 -0.019319 1.036527 0.068 Uiso 1 1 calc R . . . .
H01D H 0.300809 0.013653 1.094616 0.068 Uiso 1 1 calc R . . . .
C01D C 0.4363(4) 0.3557(7) 0.7571(2) 0.0832(18) Uani 1 1 d . . . . .
H01E H 0.418042 0.454052 0.731132 0.100 Uiso 1 1 calc R . . . .
H01F H 0.442808 0.259346 0.732514 0.100 Uiso 1 1 calc R . . . .
C01E C 0.5330(3) 0.2670(6) 0.8470(2) 0.0634(11) Uani 1 1 d . . . . .
H01G H 0.544800 0.160872 0.829472 0.076 Uiso 1 1 calc R . . . .
H01H H 0.577137 0.305647 0.876907 0.076 Uiso 1 1 calc R . . . .
C7' C 0.0007(3) 0.9036(7) 0.71764(19) 0.0596(10) Uani 1 1 d . . . . .
H7'A H -0.027488 1.010253 0.707478 0.071 Uiso 1 1 calc R . . . .
H7'B H 0.010878 0.884534 0.760068 0.071 Uiso 1 1 calc R . . . .
C2 C 0.2606(3) 0.5081(5) 0.6268(2) 0.0560(10) Uani 1 1 d . . . . .
H2A H 0.211699 0.500389 0.598890 0.067 Uiso 1 1 calc R . . . .
H2B H 0.265513 0.417949 0.656609 0.067 Uiso 1 1 calc R . . . .
C01H C 0.1781(3) 0.2041(5) 1.1063(2) 0.0563(10) Uani 1 1 d . . . . .
H01I H 0.144141 0.161732 1.069502 0.068 Uiso 1 1 calc R . . . .
H01J H 0.202588 0.103959 1.128618 0.068 Uiso 1 1 calc R . . . .
C01I C 0.0038(3) 0.6844(7) 1.1045(2) 0.0605(10) Uani 1 1 d . . . . .
C01J C 0.3351(2) -0.0068(5) 1.02067(18) 0.0522(9) Uani 1 1 d . . . . .
H01K H 0.383923 0.029393 1.043792 0.063 Uiso 1 1 calc R . . . .
H01L H 0.335263 -0.132487 1.016818 0.063 Uiso 1 1 calc R . . . .
C14' C -0.1097(3) 0.7159(7) 0.7035(2) 0.0619(11) Uani 1 1 d . . . . .
H14A H -0.144058 0.811895 0.692077 0.074 Uiso 1 1 calc R . . . .
H14B H -0.095378 0.706160 0.746534 0.074 Uiso 1 1 calc R . . . .
C1 C 0.3167(2) 0.4827(5) 0.5949(2) 0.0557(9) Uani 1 1 d . . . . .
H1A H 0.306024 0.375941 0.571927 0.067 Uiso 1 1 calc R . . . .
H1B H 0.364663 0.470274 0.623855 0.067 Uiso 1 1 calc R . . . .
C01M C 0.1051(3) 0.7193(6) 1.0571(2) 0.0638(12) Uani 1 1 d . . . . .
H01M H 0.136803 0.807477 1.048397 0.077 Uiso 1 1 calc R . . . .
H01N H 0.078180 0.665159 1.019756 0.077 Uiso 1 1 calc R . . . .
C12 C 0.3739(2) 0.4194(7) 0.4267(2) 0.0637(11) Uani 1 1 d . . . . .
H12A H 0.351504 0.320120 0.402607 0.076 Uiso 1 1 calc R . . . .
H12B H 0.425656 0.393571 0.444076 0.076 Uiso 1 1 calc R . . . .
C7 C 0.3781(3) 0.9215(6) 0.5056(2) 0.0621(11) Uani 1 1 d . . . . .
H7A H 0.429018 0.916031 0.529621 0.075 Uiso 1 1 calc R . . . .
H7B H 0.372922 1.016618 0.477511 0.075 Uiso 1 1 calc R . . . .
C01P C 0.0481(3) 0.5388(6) 1.14082(19) 0.0556(9) Uani 1 1 d . . . . .
H01O H 0.077134 0.584298 1.179003 0.067 Uiso 1 1 calc R . . . .
H01P H 0.015043 0.451634 1.148139 0.067 Uiso 1 1 calc R . . . .
C18' C -0.1158(3) 0.9194(8) 0.5931(2) 0.0702(13) Uani 1 1 d . . . . .
H18A H -0.163108 0.887361 0.596189 0.105 Uiso 1 1 calc GR . . . .
H18B H -0.119110 0.938613 0.552012 0.105 Uiso 1 1 calc GR . . . .
H18C H -0.099418 1.024161 0.615292 0.105 Uiso 1 1 calc GR . . . .
C01R C 0.3750(3) -0.1544(5) 0.91517(19) 0.0545(9) Uani 1 1 d . . . . .
H01Q H 0.376554 -0.216450 0.950952 0.082 Uiso 1 1 calc GR . . . .
H01R H 0.417769 -0.182277 0.903452 0.082 Uiso 1 1 calc GR . . . .
H01S H 0.331756 -0.187466 0.884077 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.4012(2) 0.8141(7) 0.6382(2) 0.0593(10) Uani 1 1 d . . . . .
H19D H 0.406900 0.708010 0.660655 0.089 Uiso 1 1 calc GR . . . .
H19E H 0.399045 0.910784 0.663502 0.089 Uiso 1 1 calc GR . . . .
H19F H 0.442129 0.828611 0.622807 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.3665(2) 0.5772(8) 0.3867(2) 0.0648(12) Uani 1 1 d . . . . .
C01U C 0.1354(3) 0.2959(6) 1.1417(2) 0.0598(10) Uani 1 1 d . . . . .
H01T H 0.098905 0.217278 1.148394 0.072 Uiso 1 1 calc R . . . .
H01U H 0.168441 0.328708 1.180161 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3942(2) 0.7343(7) 0.4250(2) 0.0629(11) Uani 1 1 d . . . . .
H14C H 0.446659 0.723460 0.443392 0.076 Uiso 1 1 calc R . . . .
H14D H 0.385476 0.837848 0.400239 0.076 Uiso 1 1 calc R . . . .
C01W C -0.0355(3) 0.7858(7) 1.1399(2) 0.0656(11) Uani 1 1 d . . . . .
C01X C 0.2730(3) 0.0952(7) 0.83107(19) 0.0644(12) Uani 1 1 d . . . . .
H01V H 0.258098 0.169322 0.796165 0.077 Uiso 1 1 calc R . . . .
H01W H 0.274562 -0.023694 0.817615 0.077 Uiso 1 1 calc R . . . .
O2 O 0.4726(3) 0.6119(9) 0.3567(4) 0.148(3) Uani 1 1 d D . . . .
C18 C 0.4470(2) 0.5689(8) 0.5473(2) 0.0644(12) Uani 1 1 d . . . . .
H18D H 0.469461 0.677186 0.563368 0.097 Uiso 1 1 calc GR . . . .
H18E H 0.471722 0.521920 0.520690 0.097 Uiso 1 1 calc GR . . . .
H18F H 0.450433 0.488146 0.579175 0.097 Uiso 1 1 calc GR . . . .
C17 C 0.2880(2) 0.5971(8) 0.3482(2) 0.0684(12) Uani 1 1 d . . . . .
H17A H 0.284792 0.691442 0.320796 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.257176 0.621158 0.372938 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.272149 0.491282 0.326460 0.103 Uiso 1 1 calc GR . . . .
C12' C -0.1619(3) 0.5524(8) 0.6097(3) 0.0745(14) Uani 1 1 d . . . . .
H12C H -0.177973 0.437777 0.593792 0.089 Uiso 1 1 calc R . . . .
H12D H -0.201568 0.633447 0.592508 0.089 Uiso 1 1 calc R . . . .
O022 O 0.6362(5) 0.3717(15) 0.7974(6) 0.073(3) Uani 0.5 1 d D . P A 1
C11' C -0.0964(3) 0.6041(8) 0.5910(2) 0.0679(13) Uani 1 1 d . . . . .
H11C H -0.110988 0.613651 0.548023 0.081 Uiso 1 1 calc R . . . .
H11D H -0.059910 0.512596 0.602444 0.081 Uiso 1 1 calc R . . . .
O024 O -0.0653(4) 0.9280(9) 1.1149(3) 0.137(3) Uani 1 1 d . . . . .
H024 H -0.082020 0.982574 1.137985 0.205 Uiso 1 1 calc GR . . . .
C025 C 0.2707(3) 0.5089(5) 0.9945(2) 0.0557(10) Uani 1 1 d . . . . .
H02A H 0.232543 0.524804 0.957036 0.067 Uiso 1 1 calc R . . . .
H02B H 0.315274 0.561838 0.990869 0.067 Uiso 1 1 calc R . . . .
C026 C 0.2171(3) 0.1079(7) 0.8641(2) 0.0679(12) Uani 1 1 d . . . . .
H02C H 0.209100 0.229017 0.872144 0.081 Uiso 1 1 calc R . . . .
H02D H 0.170839 0.059033 0.840325 0.081 Uiso 1 1 calc R . . . .
C027 C 0.0517(3) 0.8057(6) 1.0832(3) 0.0699(13) Uani 1 1 d . . . . .
H02E H 0.020664 0.882337 1.053499 0.084 Uiso 1 1 calc R . . . .
H02F H 0.078812 0.877387 1.116394 0.084 Uiso 1 1 calc R . . . .
C028 C 0.2987(3) 0.3469(8) 1.1468(2) 0.0706(13) Uani 1 1 d . . . . .
H02G H 0.326659 0.241290 1.156466 0.106 Uiso 1 1 calc GR . . . .
H02H H 0.280543 0.378692 1.179331 0.106 Uiso 1 1 calc GR . . . .
H02I H 0.329491 0.438350 1.139885 0.106 Uiso 1 1 calc GR . . . .
C029 C 0.1992(3) 0.6704(7) 1.1523(3) 0.0700(13) Uani 1 1 d . . . . .
H02J H 0.216396 0.585971 1.183402 0.105 Uiso 1 1 calc GR . . . .
H02K H 0.170632 0.757267 1.164757 0.105 Uiso 1 1 calc GR . . . .
H02L H 0.240363 0.724739 1.143961 0.105 Uiso 1 1 calc GR . . . .
C02A C 0.3794(3) 0.3052(7) 0.78724(19) 0.0661(12) Uani 1 1 d . . . . .
H02M H 0.366381 0.407804 0.805941 0.079 Uiso 1 1 calc R . . . .
H02N H 0.335565 0.265982 0.757119 0.079 Uiso 1 1 calc R . . . .
C02B C 0.5779(6) 0.4231(11) 0.7761(4) 0.050(2) Uani 0.5 1 d D U P A 1
C17' C -0.1033(3) 0.3903(8) 0.7034(4) 0.0874(18) Uani 1 1 d . . . . .
H17D H -0.091945 0.395448 0.745978 0.131 Uiso 1 1 calc GR . . . .
H17E H -0.058623 0.387620 0.692619 0.131 Uiso 1 1 calc GR . . . .
H17F H -0.131343 0.287059 0.688987 0.131 Uiso 1 1 calc GR . . . .
O1 O 0.4429(3) 0.4456(15) 0.2657(2) 0.166(4) Uani 1 1 d D . . . .
H1 H 0.482782 0.478634 0.287737 0.249 Uiso 1 1 calc GR . . . .
C02E C 0.5063(4) 0.5819(6) 0.8263(3) 0.0879(19) Uani 1 1 d . . . . .
H02O H 0.494725 0.667475 0.795109 0.132 Uiso 1 1 calc GR . . . .
H02P H 0.552740 0.609269 0.854464 0.132 Uiso 1 1 calc GR . . . .
H02Q H 0.468800 0.581971 0.845946 0.132 Uiso 1 1 calc GR . . . .
C02F C -0.0554(3) 0.6111(10) 1.0531(3) 0.0829(16) Uani 1 1 d . . . . .
H02R H -0.033591 0.551644 1.026688 0.124 Uiso 1 1 calc GR . . . .
H02S H -0.085911 0.704088 1.032071 0.124 Uiso 1 1 calc GR . . . .
H02T H -0.084693 0.530791 1.067568 0.124 Uiso 1 1 calc GR . . . .
C02H C 0.5639(5) 0.5130(16) 0.7182(5) 0.063(3) Uani 0.5 1 d D U P A 1
H02U H 0.528086 0.447566 0.687760 0.076 Uiso 0.5 1 calc R . P A 1
H02V H 0.543650 0.627639 0.720682 0.076 Uiso 0.5 1 calc R . P A 1
O02I O 0.6251(4) 0.5286(14) 0.7031(4) 0.089(2) Uani 0.5 1 d D U P A 1
H02W H 0.639738 0.431380 0.697231 0.133 Uiso 0.5 1 calc R . P A 1
C16 C 0.3917(5) 0.448(2) 0.2963(5) 0.202(8) Uani 1 1 d D . . . .
H16A H 0.383595 0.330225 0.307700 0.243 Uiso 1 1 calc R . . . .
H16B H 0.345610 0.491820 0.270370 0.243 Uiso 1 1 calc R . . . .
H5 H -0.2595(13) 0.530(6) 0.743(4) 0.26(9) Uiso 1 1 d D . . . .
O2AA O 0.5259(9) 0.457(2) 0.7028(5) 0.131(5) Uani 0.5 1 d . . P A 2
O3AA O 0.6556(6) 0.435(2) 0.7386(6) 0.124(4) Uani 0.5 1 d . . P A 2
H3AA H 0.660499 0.341444 0.723318 0.186 Uiso 0.5 1 calc R . P A 2
C1AA C 0.5476(9) 0.4176(17) 0.7551(6) 0.073(3) Uani 0.5 1 d . U P A 2
C0AA C 0.6231(18) 0.408(3) 0.7829(13) 0.107(10) Uani 0.5 1 d . U P A 2
H0AA H 0.638296 0.496730 0.813456 0.129 Uiso 0.5 1 calc R . P A 2
H0AB H 0.636351 0.294770 0.801061 0.129 Uiso 0.5 1 calc R . P A 2


_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
O001 C008 1.440(4) . ?
O001 C00J 1.390(5) . ?
O4 C4 1.441(4) . ?
O4 C3' 1.386(5) . ?
O3 C3 1.215(5) . ?
O004 C00W 1.204(6) . ?
O005 C01W 1.195(6) . ?
C3 C4 1.536(6) . ?
C3 C2 1.507(6) . ?
C4' C3' 1.340(6) . ?
C4' C20' 1.508(5) . ?
C4' C5' 1.539(6) . ?
C008 C00B 1.575(6) . ?
C008 C00W 1.536(6) . ?
C008 C01J 1.517(6) . ?
C10 H10 1.0000 . ?
C10 C5 1.565(5) . ?
C10 C9 1.558(6) . ?
C10 C1 1.536(6) . ?
C4 C5 1.569(6) . ?
C4 C20 1.524(5) . ?
C00B C00K 1.529(6) . ?
C00B C00Q 1.575(5) . ?
C00B C01R 1.554(5) . ?
C00C C00D 1.525(6) . ?
C00C C00J 1.332(6) . ?
C00C C01C 1.514(5) . ?
C00D C00G 1.557(5) . ?
C00D C01H 1.548(6) . ?
C00D C028 1.543(7) . ?
C5 C6 1.544(6) . ?
C5 C19 1.544(5) . ?
O5 C15' 1.255(7) . ?
O5 H5 0.88(3) . ?
C00G H00G 1.0000 . ?
C00G C00P 1.546(6) . ?
C00G C013 1.532(6) . ?
C00H H00H 1.0000 . ?
C00H C00P 1.551(6) . ?
C00H C01P 1.536(6) . ?
C00H C01U 1.517(6) . ?
C00I H00I 1.0000 . ?
C00I C00U 1.525(6) . ?
C00I C00V 1.550(6) . ?
C00I C01E 1.524(7) . ?
C00J C025 1.485(5) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00U 1.527(7) . ?
C3' C2' 1.479(5) . ?
C8' H8' 1.0000 . ?
C8' C9' 1.546(6) . ?
C8' C7' 1.524(7) . ?
C8' C14' 1.520(7) . ?
C20' H20A 0.9900 . ?
C20' H20B 0.9900 . ?
C20' C20 1.518(7) . ?
C9' C10' 1.557(6) . ?
C9' C18' 1.542(6) . ?
C9' C11' 1.548(7) . ?
C00P C01M 1.554(6) . ?
C00P C029 1.531(7) . ?
C00Q H00Q 1.0000 . ?
C00Q C00V 1.552(6) . ?
C00Q C01X 1.533(6) . ?
C9 C8 1.543(6) . ?
C9 C11 1.537(6) . ?
C9 C18 1.537(5) . ?
C00S H00C 0.9800 . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S C00V 1.534(6) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C1' 1.524(6) . ?
C00U H00F 0.9900 . ?
C00U H00J 0.9900 . ?
C00V C02A 1.543(6) . ?
C00W C026 1.501(7) . ?
C5' C6' 1.539(5) . ?
C5' C10' 1.554(6) . ?
C5' C19' 1.544(6) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C15 C13 1.524(7) . ?
C15 O2 1.201(8) . ?
C15 C16 1.413(11) . ?
C8 H8 1.0000 . ?
C8 C7 1.530(7) . ?
C8 C14 1.527(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(7) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C025 1.515(6) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.519(7) . ?
C15' C13' 1.529(8) . ?
C15' O6 1.262(7) . ?
C10' H10' 1.0000 . ?
C10' C1' 1.532(6) . ?
C017 C01D 1.543(10) . ?
C017 C01E 1.525(7) . ?
C017 C02B 1.590(12) . ?
C017 C02E 1.551(7) . ?
C017 C1AA 1.470(13) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C13' C14' 1.550(7) . ?
C13' C12' 1.539(8) . ?
C13' C17' 1.543(7) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01C C01J 1.529(6) . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01D C02A 1.544(9) . ?
C01E H01G 0.9900 . ?
C01E H01H 0.9900 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.523(6) . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01H C01U 1.534(6) . ?
C01I C01P 1.537(6) . ?
C01I C01W 1.526(7) . ?
C01I C027 1.522(7) . ?
C01I C02F 1.530(8) . ?
C01J H01K 0.9900 . ?
C01J H01L 0.9900 . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C01M H01M 0.9900 . ?
C01M H01N 0.9900 . ?
C01M C027 1.523(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.547(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C01P H01O 0.9900 . ?
C01P H01P 0.9900 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C01R H01Q 0.9800 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C13 C14 1.536(8) . ?
C13 C17 1.541(6) . ?
C01U H01T 0.9900 . ?
C01U H01U 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C01W O024 1.317(8) . ?
C01X H01V 0.9900 . ?
C01X H01W 0.9900 . ?
C01X C026 1.529(8) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C12' C11' 1.527(8) . ?
O022 C02B 1.169(16) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
O024 H024 0.8400 . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
C026 H02C 0.9900 . ?
C026 H02D 0.9900 . ?
C027 H02E 0.9900 . ?
C027 H02F 0.9900 . ?
C028 H02G 0.9800 . ?
C028 H02H 0.9800 . ?
C028 H02I 0.9800 . ?
C029 H02J 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
C02A H02M 0.9900 . ?
C02A H02N 0.9900 . ?
C02B C02H 1.512(13) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
O1 H1 0.8400 . ?
O1 C16 1.403(9) . ?
C02E H02O 0.9800 . ?
C02E H02P 0.9800 . ?
C02E H02Q 0.9800 . ?
C02F H02R 0.9800 . ?
C02F H02S 0.9800 . ?
C02F H02T 0.9800 . ?
C02H H02U 0.9900 . ?
C02H H02V 0.9900 . ?
C02H O02I 1.351(11) . ?
O02I H02W 0.8400 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2AA C1AA 1.238(18) . ?
O3AA H3AA 0.8400 . ?
O3AA C0AA 1.41(3) . ?
C1AA C0AA 1.42(3) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?

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
C00J O001 C008 118.3(3) . . ?
C3' O4 C4 115.8(3) . . ?
O3 C3 C4 122.4(4) . . ?
O3 C3 C2 122.8(4) . . ?
C2 C3 C4 114.4(3) . . ?
C3' C4' C20' 120.8(4) . . ?
C3' C4' C5' 120.5(3) . . ?
C20' C4' C5' 118.8(3) . . ?
O001 C008 C00B 104.9(3) . . ?
O001 C008 C00W 108.4(3) . . ?
O001 C008 C01J 109.6(3) . . ?
C00W C008 C00B 105.9(3) . . ?
C01J C008 C00B 115.3(3) . . ?
C01J C008 C00W 112.3(4) . . ?
C5 C10 H10 104.9 . . ?
C9 C10 H10 104.9 . . ?
C9 C10 C5 115.3(3) . . ?
C1 C10 H10 104.9 . . ?
C1 C10 C5 111.6(3) . . ?
C1 C10 C9 114.0(3) . . ?
O4 C4 C3 108.1(3) . . ?
O4 C4 C5 105.7(3) . . ?
O4 C4 C20 108.0(3) . . ?
C3 C4 C5 106.1(3) . . ?
C20 C4 C3 112.3(3) . . ?
C20 C4 C5 116.1(3) . . ?
C00K C00B C008 110.0(3) . . ?
C00K C00B C00Q 109.9(3) . . ?
C00K C00B C01R 108.9(3) . . ?
C00Q C00B C008 107.4(3) . . ?
C01R C00B C008 107.8(3) . . ?
C01R C00B C00Q 112.8(3) . . ?
C00J C00C C00D 121.6(3) . . ?
C00J C00C C01C 120.0(4) . . ?
C01C C00C C00D 118.4(3) . . ?
C00C C00D C00G 107.7(3) . . ?
C00C C00D C01H 111.4(3) . . ?
C00C C00D C028 105.9(4) . . ?
C01H C00D C00G 107.7(3) . . ?
C028 C00D C00G 114.8(4) . . ?
C028 C00D C01H 109.4(4) . . ?
C10 C5 C4 107.1(3) . . ?
C6 C5 C10 110.3(3) . . ?
C6 C5 C4 109.2(3) . . ?
C6 C5 C19 109.0(3) . . ?
C19 C5 C10 113.9(3) . . ?
C19 C5 C4 107.2(3) . . ?
C15' O5 H5 102(6) . . ?
C00D C00G H00G 104.8 . . ?
C00P C00G C00D 116.6(3) . . ?
C00P C00G H00G 104.8 . . ?
C013 C00G C00D 110.0(3) . . ?
C013 C00G H00G 104.8 . . ?
C013 C00G C00P 114.6(3) . . ?
C00P C00H H00H 106.0 . . ?
C01P C00H H00H 106.0 . . ?
C01P C00H C00P 112.6(3) . . ?
C01U C00H H00H 106.0 . . ?
C01U C00H C00P 112.2(4) . . ?
C01U C00H C01P 113.2(3) . . ?
C00U C00I H00I 106.0 . . ?
C00U C00I C00V 112.1(4) . . ?
C00V C00I H00I 106.0 . . ?
C01E C00I H00I 106.0 . . ?
C01E C00I C00U 112.7(4) . . ?
C01E C00I C00V 113.2(4) . . ?
O001 C00J C025 108.8(3) . . ?
C00C C00J O001 124.9(3) . . ?
C00C C00J C025 126.3(4) . . ?
C00B C00K H00A 108.8 . . ?
C00B C00K H00B 108.8 . . ?
H00A C00K H00B 107.7 . . ?
C00U C00K C00B 113.8(3) . . ?
C00U C00K H00A 108.8 . . ?
C00U C00K H00B 108.8 . . ?
O4 C3' C2' 109.1(3) . . ?
C4' C3' O4 123.6(3) . . ?
C4' C3' C2' 127.2(4) . . ?
C9' C8' H8' 106.0 . . ?
C7' C8' H8' 106.0 . . ?
C7' C8' C9' 112.7(4) . . ?
C14' C8' H8' 106.0 . . ?
C14' C8' C9' 112.2(3) . . ?
C14' C8' C7' 113.3(4) . . ?
C4' C20' H20A 109.2 . . ?
C4' C20' H20B 109.2 . . ?
C4' C20' C20 111.9(3) . . ?
H20A C20' H20B 107.9 . . ?
C20 C20' H20A 109.2 . . ?
C20 C20' H20B 109.2 . . ?
C8' C9' C10' 106.8(3) . . ?
C8' C9' C11' 106.3(4) . . ?
C18' C9' C8' 113.0(4) . . ?
C18' C9' C10' 112.8(4) . . ?
C18' C9' C11' 108.1(4) . . ?
C11' C9' C10' 109.6(3) . . ?
C00G C00P C00H 107.9(3) . . ?
C00G C00P C01M 109.3(3) . . ?
C00H C00P C01M 105.1(4) . . ?
C029 C00P C00G 113.5(4) . . ?
C029 C00P C00H 112.5(4) . . ?
C029 C00P C01M 108.2(4) . . ?
C00B C00Q H00Q 104.7 . . ?
C00V C00Q C00B 116.1(3) . . ?
C00V C00Q H00Q 104.7 . . ?
C01X C00Q C00B 111.2(4) . . ?
C01X C00Q H00Q 104.7 . . ?
C01X C00Q C00V 114.2(3) . . ?
C8 C9 C10 106.5(3) . . ?
C11 C9 C10 108.8(3) . . ?
C11 C9 C8 106.8(3) . . ?
C11 C9 C18 108.1(4) . . ?
C18 C9 C10 114.1(3) . . ?
C18 C9 C8 112.3(4) . . ?
H00C C00S H00D 109.5 . . ?
H00C C00S H00E 109.5 . . ?
H00D C00S H00E 109.5 . . ?
C00V C00S H00C 109.5 . . ?
C00V C00S H00D 109.5 . . ?
C00V C00S H00E 109.5 . . ?
C3' C2' H2'A 109.3 . . ?
C3' C2' H2'B 109.3 . . ?
C3' C2' C1' 111.8(3) . . ?
H2'A C2' H2'B 107.9 . . ?
C1' C2' H2'A 109.3 . . ?
C1' C2' H2'B 109.3 . . ?
C00I C00U C00K 110.6(3) . . ?
C00I C00U H00F 109.5 . . ?
C00I C00U H00J 109.5 . . ?
C00K C00U H00F 109.5 . . ?
C00K C00U H00J 109.5 . . ?
H00F C00U H00J 108.1 . . ?
C00I C00V C00Q 107.6(3) . . ?
C00S C00V C00I 111.4(4) . . ?
C00S C00V C00Q 113.7(4) . . ?
C00S C00V C02A 108.5(3) . . ?
C02A C00V C00I 106.0(4) . . ?
C02A C00V C00Q 109.3(3) . . ?
O004 C00W C008 121.8(4) . . ?
O004 C00W C026 122.9(4) . . ?
C026 C00W C008 114.8(4) . . ?
C4' C5' C10' 107.6(3) . . ?
C4' C5' C19' 106.5(3) . . ?
C6' C5' C4' 110.2(3) . . ?
C6' C5' C10' 108.9(3) . . ?
C6' C5' C19' 108.3(3) . . ?
C19' C5' C10' 115.3(3) . . ?
C4 C20 H20C 109.5 . . ?
C4 C20 H20D 109.5 . . ?
C20' C20 C4 110.7(3) . . ?
C20' C20 H20C 109.5 . . ?
C20' C20 H20D 109.5 . . ?
H20C C20 H20D 108.1 . . ?
O2 C15 C13 122.8(6) . . ?
O2 C15 C16 115.1(6) . . ?
C16 C15 C13 122.1(6) . . ?
C9 C8 H8 106.5 . . ?
C7 C8 C9 111.8(3) . . ?
C7 C8 H8 106.5 . . ?
C14 C8 C9 113.8(4) . . ?
C14 C8 H8 106.5 . . ?
C14 C8 C7 111.1(4) . . ?
C9 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C9 113.0(4) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C00G C013 H01A 109.6 . . ?
C00G C013 H01B 109.6 . . ?
H01A C013 H01B 108.1 . . ?
C025 C013 C00G 110.4(3) . . ?
C025 C013 H01A 109.6 . . ?
C025 C013 H01B 109.6 . . ?
C5' C6' H6'A 108.9 . . ?
C5' C6' H6'B 108.9 . . ?
H6'A C6' H6'B 107.7 . . ?
C7' C6' C5' 113.3(3) . . ?
C7' C6' H6'A 108.9 . . ?
C7' C6' H6'B 108.9 . . ?
O5 C15' C13' 118.9(5) . . ?
O5 C15' O6 122.5(5) . . ?
O6 C15' C13' 118.6(5) . . ?
C9' C10' H10' 104.3 . . ?
C5' C10' C9' 116.8(3) . . ?
C5' C10' H10' 104.3 . . ?
C1' C10' C9' 115.3(3) . . ?
C1' C10' C5' 110.1(4) . . ?
C1' C10' H10' 104.3 . . ?
C01D C017 C02B 119.7(5) . . ?
C01D C017 C02E 109.9(5) . . ?
C01E C017 C01D 109.5(4) . . ?
C01E C017 C02B 104.3(5) . . ?
C01E C017 C02E 111.4(5) . . ?
C02E C017 C02B 101.8(5) . . ?
C1AA C017 C01D 95.8(8) . . ?
C1AA C017 C01E 120.0(7) . . ?
C1AA C017 C02E 109.0(7) . . ?
C2' C1' C10' 108.8(3) . . ?
C2' C1' H1'A 109.9 . . ?
C2' C1' H1'B 109.9 . . ?
C10' C1' H1'A 109.9 . . ?
C10' C1' H1'B 109.9 . . ?
H1'A C1' H1'B 108.3 . . ?
C15' C13' C14' 107.2(4) . . ?
C15' C13' C12' 110.2(4) . . ?
C15' C13' C17' 106.8(5) . . ?
C12' C13' C14' 109.9(4) . . ?
C12' C13' C17' 111.2(5) . . ?
C17' C13' C14' 111.5(4) . . ?
C5' C19' H19A 109.5 . . ?
C5' C19' H19B 109.5 . . ?
C5' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C00C C01C H01C 109.5 . . ?
C00C C01C H01D 109.5 . . ?
C00C C01C C01J 110.8(4) . . ?
H01C C01C H01D 108.1 . . ?
C01J C01C H01C 109.5 . . ?
C01J C01C H01D 109.5 . . ?
C017 C01D H01E 108.7 . . ?
C017 C01D H01F 108.7 . . ?
H01E C01D H01F 107.6 . . ?
C02A C01D C017 114.1(4) . . ?
C02A C01D H01E 108.7 . . ?
C02A C01D H01F 108.7 . . ?
C00I C01E C017 113.4(4) . . ?
C00I C01E H01G 108.9 . . ?
C00I C01E H01H 108.9 . . ?
C017 C01E H01G 108.9 . . ?
C017 C01E H01H 108.9 . . ?
H01G C01E H01H 107.7 . . ?
C8' C7' H7'A 109.3 . . ?
C8' C7' H7'B 109.3 . . ?
C6' C7' C8' 111.5(4) . . ?
C6' C7' H7'A 109.3 . . ?
C6' C7' H7'B 109.3 . . ?
H7'A C7' H7'B 108.0 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C3 C2 C1 109.0(3) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C00D C01H H01I 108.9 . . ?
C00D C01H H01J 108.9 . . ?
H01I C01H H01J 107.7 . . ?
C01U C01H C00D 113.3(4) . . ?
C01U C01H H01I 108.9 . . ?
C01U C01H H01J 108.9 . . ?
C01W C01I C01P 111.2(4) . . ?
C01W C01I C02F 105.3(4) . . ?
C027 C01I C01P 110.9(4) . . ?
C027 C01I C01W 108.7(4) . . ?
C027 C01I C02F 110.7(5) . . ?
C02F C01I C01P 109.9(5) . . ?
C008 C01J C01C 111.8(3) . . ?
C008 C01J H01K 109.3 . . ?
C008 C01J H01L 109.3 . . ?
C01C C01J H01K 109.3 . . ?
C01C C01J H01L 109.3 . . ?
H01K C01J H01L 107.9 . . ?
C8' C14' C13' 112.5(4) . . ?
C8' C14' H14A 109.1 . . ?
C8' C14' H14B 109.1 . . ?
C13' C14' H14A 109.1 . . ?
C13' C14' H14B 109.1 . . ?
H14A C14' H14B 107.8 . . ?
C10 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C2 C1 C10 112.4(3) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C00P C01M H01M 108.8 . . ?
C00P C01M H01N 108.8 . . ?
H01M C01M H01N 107.7 . . ?
C027 C01M C00P 113.9(4) . . ?
C027 C01M H01M 108.8 . . ?
C027 C01M H01N 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.9(4) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 C8 110.3(4) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C00H C01P C01I 112.4(3) . . ?
C00H C01P H01O 109.1 . . ?
C00H C01P H01P 109.1 . . ?
C01I C01P H01O 109.1 . . ?
C01I C01P H01P 109.1 . . ?
H01O C01P H01P 107.9 . . ?
C9' C18' H18A 109.5 . . ?
C9' C18' H18B 109.5 . . ?
C9' C18' H18C 109.5 . . ?
H18A C18' H18B 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C00B C01R H01Q 109.5 . . ?
C00B C01R H01R 109.5 . . ?
C00B C01R H01S 109.5 . . ?
H01Q C01R H01R 109.5 . . ?
H01Q C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C5 C19 H19D 109.5 . . ?
C5 C19 H19E 109.5 . . ?
C5 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C15 C13 C12 108.7(4) . . ?
C15 C13 C14 108.3(4) . . ?
C15 C13 C17 108.2(4) . . ?
C14 C13 C12 108.5(4) . . ?
C14 C13 C17 112.8(4) . . ?
C17 C13 C12 110.3(4) . . ?
C00H C01U C01H 111.4(3) . . ?
C00H C01U H01T 109.4 . . ?
C00H C01U H01U 109.4 . . ?
C01H C01U H01T 109.4 . . ?
C01H C01U H01U 109.4 . . ?
H01T C01U H01U 108.0 . . ?
C8 C14 C13 111.5(4) . . ?
C8 C14 H14C 109.3 . . ?
C8 C14 H14D 109.3 . . ?
C13 C14 H14C 109.3 . . ?
C13 C14 H14D 109.3 . . ?
H14C C14 H14D 108.0 . . ?
O005 C01W C01I 124.5(5) . . ?
O005 C01W O024 121.2(5) . . ?
O024 C01W C01I 114.3(5) . . ?
C00Q C01X H01V 109.0 . . ?
C00Q C01X H01W 109.0 . . ?
H01V C01X H01W 107.8 . . ?
C026 C01X C00Q 112.8(4) . . ?
C026 C01X H01V 109.0 . . ?
C026 C01X H01W 109.0 . . ?
C9 C18 H18D 109.5 . . ?
C9 C18 H18E 109.5 . . ?
C9 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13' C12' H12C 108.9 . . ?
C13' C12' H12D 108.9 . . ?
H12C C12' H12D 107.7 . . ?
C11' C12' C13' 113.5(4) . . ?
C11' C12' H12C 108.9 . . ?
C11' C12' H12D 108.9 . . ?
C9' C11' H11C 108.7 . . ?
C9' C11' H11D 108.7 . . ?
C12' C11' C9' 114.2(4) . . ?
C12' C11' H11C 108.7 . . ?
C12' C11' H11D 108.7 . . ?
H11C C11' H11D 107.6 . . ?
C01W O024 H024 109.5 . . ?
C00J C025 C013 111.9(4) . . ?
C00J C025 H02A 109.2 . . ?
C00J C025 H02B 109.2 . . ?
C013 C025 H02A 109.2 . . ?
C013 C025 H02B 109.2 . . ?
H02A C025 H02B 107.9 . . ?
C00W C026 C01X 108.7(4) . . ?
C00W C026 H02C 109.9 . . ?
C00W C026 H02D 109.9 . . ?
C01X C026 H02C 109.9 . . ?
C01X C026 H02D 109.9 . . ?
H02C C026 H02D 108.3 . . ?
C01I C027 H02E 108.5 . . ?
C01I C027 H02F 108.5 . . ?
C01M C027 C01I 115.0(4) . . ?
C01M C027 H02E 108.5 . . ?
C01M C027 H02F 108.5 . . ?
H02E C027 H02F 107.5 . . ?
C00D C028 H02G 109.5 . . ?
C00D C028 H02H 109.5 . . ?
C00D C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C00P C029 H02J 109.5 . . ?
C00P C029 H02K 109.5 . . ?
C00P C029 H02L 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C00V C02A C01D 114.2(4) . . ?
C00V C02A H02M 108.7 . . ?
C00V C02A H02N 108.7 . . ?
C01D C02A H02M 108.7 . . ?
C01D C02A H02N 108.7 . . ?
H02M C02A H02N 107.6 . . ?
O022 C02B C017 127.5(10) . . ?
O022 C02B C02H 116.8(11) . . ?
C02H C02B C017 115.6(8) . . ?
C13' C17' H17D 109.5 . . ?
C13' C17' H17E 109.5 . . ?
C13' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16 O1 H1 109.5 . . ?
C017 C02E H02O 109.5 . . ?
C017 C02E H02P 109.5 . . ?
C017 C02E H02Q 109.5 . . ?
H02O C02E H02P 109.5 . . ?
H02O C02E H02Q 109.5 . . ?
H02P C02E H02Q 109.5 . . ?
C01I C02F H02R 109.5 . . ?
C01I C02F H02S 109.5 . . ?
C01I C02F H02T 109.5 . . ?
H02R C02F H02S 109.5 . . ?
H02R C02F H02T 109.5 . . ?
H02S C02F H02T 109.5 . . ?
C02B C02H H02U 109.5 . . ?
C02B C02H H02V 109.5 . . ?
H02U C02H H02V 108.1 . . ?
O02I C02H C02B 110.9(9) . . ?
O02I C02H H02U 109.5 . . ?
O02I C02H H02V 109.5 . . ?
C02H O02I H02W 109.5 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
O1 C16 C15 112.2(8) . . ?
O1 C16 H16A 109.2 . . ?
O1 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C0AA O3AA H3AA 109.5 . . ?
C017 C1AA C0AA 108.6(17) . . ?
O2AA C1AA C017 131.7(14) . . ?
O2AA C1AA C0AA 118.9(17) . . ?
O3AA C0AA C1AA 106(2) . . ?
O3AA C0AA H0AA 110.6 . . ?
O3AA C0AA H0AB 110.6 . . ?
C1AA C0AA H0AA 110.6 . . ?
C1AA C0AA H0AB 110.6 . . ?
H0AA C0AA H0AB 108.7 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.926

_platon_squeeze_details          
;
TITL 20220561_0m_a.res in P2(1)
CELL   19.4735    7.8392   24.0193     90.00    107.26     90.00
SPGR P21
# Solvent Accessible Volume =       245
# Electrons Found in S.A.V. =        43
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.862 0.162 0.155 !       4.93 eA-3
C102 0.195 0.594 0.809 !       2.47 eA-3
C103 0.847 0.969 0.255 !       2.44 eA-3
Q104 0.105 0.462 0.774 !       2.09 eA-3
C105 0.797 0.030 0.221 !       1.83 eA-3
Q106 0.561 0.532 0.717 !       0.54 eA-3
Q107 0.564 0.101 0.679 !       0.54 eA-3
Q108 0.512 0.436 0.694 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.583 -0.019 0.059 11 0 ' '
2 0.825 0.055 0.207 110 23 ' '
3 0.175 0.555 0.793 111 21 ' '
4 0.418 0.481 0.942 11 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
