# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 
# 
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data_231116zpj_yns_27
_database_code_depnum_ccdc_archive 'CCDC 2328432'
loop_
_audit_author_name
_audit_author_address
'Peng-Jun Zhou'
;Fudan University
China
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            YNS27
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H54 O6), 0.75(H2 O)'
_chemical_formula_sum            'C20 H28.50 O3.75'
_chemical_formula_weight         328.93
_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 0.0137 0.0067 '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 0.0389 0.0241 '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                   7.3136(4)
_cell_length_b                   11.2985(5)
_cell_length_c                   21.3261(11)
_cell_angle_alpha                79.809(3)
_cell_angle_beta                 85.535(3)
_cell_angle_gamma                88.994(3)
_cell_volume                     1729.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1671 before and 0.1077 after correction.
The Ratio of minimum to maximum transmission is 0.7615.
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    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47022
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.155
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                9917
_reflns_number_total             12854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 3434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         12854
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.040
_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)+(0.0916P)²+0.0749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7C = O7-H7D
 0.85 with sigma of 0.01
 H8B-H9C = H4A-H8B
 2.11 with sigma of 0.01
3.a Free rotating group:
 O8(H8A,H8B), O9(H9B,H9C)
3.b Ternary CH refined with riding coordinates:
 C5(H5A), C9(H9), C13(H13), C20(H20), C25(H25), C33(H33), C5A(H5AB), C9A(H9A),
 C13A(H13A), C20A(H20A), C25A(H25A), C33A(H33A)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B), C17(H17A,H17B), C24(H24A,H24B),
 C40(H40A,H40B), C1A(H1AB,H1AC), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C6A(H6AA,H6AB),
  C7A(H7AA,H7AB), C11A(H11C,H11D), C12A(H12C,H12D), C14A(H14C,H14D), C17A(H17C,
 H17D), C24A(H24C,H24D), C40A(H40C,H40D)
3.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C27(H27), C19A(H19A), C27A(H27A)
3.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C32A(H32D,H32E,H32F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F)
3.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O5(H5), O1A(H1AA), O4A(H4A), O5A(H5AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8895(6) 0.4872(3) -0.1559(2) 0.0475(10) Uani 1 1 d . . . . .
H1 H 0.957433 0.463775 -0.126124 0.071 Uiso 1 1 calc R U . . .
O2 O 0.7677(5) 0.5462(3) 0.12514(16) 0.0347(8) Uani 1 1 d . . . . .
O3 O 1.1285(5) 0.8746(3) 0.23460(18) 0.0411(9) Uani 1 1 d . . . . .
O4 O 0.2537(4) 0.5793(3) 0.35887(16) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.270691 0.573864 0.397782 0.049 Uiso 1 1 calc R U . . .
O5 O 1.0421(5) 0.3949(3) 0.35083(17) 0.0335(8) Uani 1 1 d . . . . .
H5 H 1.079723 0.465594 0.348209 0.050 Uiso 1 1 calc R U . . .
O6 O 0.8962(5) 0.2030(3) 0.42786(16) 0.0349(8) Uani 1 1 d . . . . .
C1 C 0.5221(7) 0.7795(4) -0.0854(2) 0.0317(11) Uani 1 1 d . . . . .
H1A H 0.467380 0.700425 -0.066573 0.038 Uiso 1 1 calc R U . . .
H1B H 0.443923 0.842293 -0.069845 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5211(7) 0.7968(5) -0.1585(2) 0.0352(11) Uani 1 1 d . . . . .
H2A H 0.394489 0.787081 -0.170134 0.042 Uiso 1 1 calc R U . . .
H2B H 0.561596 0.879468 -0.177404 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6470(8) 0.7066(5) -0.1858(2) 0.0353(12) Uani 1 1 d . . . . .
H3A H 0.647739 0.723385 -0.233009 0.042 Uiso 1 1 calc R U . . .
H3B H 0.597404 0.624641 -0.170725 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8455(7) 0.7101(4) -0.1668(2) 0.0323(11) Uani 1 1 d . . . . .
C5 C 0.8404(6) 0.6944(4) -0.0929(2) 0.0262(10) Uani 1 1 d . . . . .
H5A H 0.780639 0.614591 -0.077300 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0270(7) 0.6822(4) -0.0648(2) 0.0301(11) Uani 1 1 d . . . . .
H6A H 1.107165 0.628708 -0.087035 0.036 Uiso 1 1 calc R U . . .
H6B H 1.086057 0.762071 -0.071284 0.036 Uiso 1 1 calc R U . . .
C7 C 1.0046(7) 0.6306(4) 0.0063(2) 0.0294(10) Uani 1 1 d . . . . .
H7A H 0.949240 0.549591 0.012511 0.035 Uiso 1 1 calc R U . . .
H7B H 1.126764 0.621929 0.023655 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8842(6) 0.7103(4) 0.0429(2) 0.0252(10) Uani 1 1 d . . . . .
C9 C 0.6992(6) 0.7420(4) 0.0117(2) 0.0262(10) Uani 1 1 d . . . . .
H9 H 0.632610 0.663728 0.018131 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7145(7) 0.7856(4) -0.0619(2) 0.0275(10) Uani 1 1 d . . . . .
C11 C 0.5781(7) 0.8212(4) 0.0512(2) 0.0306(11) Uani 1 1 d . . . . .
H11A H 0.489624 0.866232 0.023005 0.037 Uiso 1 1 calc R U . . .
H11B H 0.506430 0.767406 0.085786 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6806(7) 0.9115(4) 0.0813(2) 0.0327(11) Uani 1 1 d . . . . .
H12A H 0.712016 0.982874 0.048310 0.039 Uiso 1 1 calc R U . . .
H12B H 0.598198 0.938346 0.115214 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8559(7) 0.8601(4) 0.1102(2) 0.0277(10) Uani 1 1 d . . . . .
H13 H 0.916979 0.920178 0.130744 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9819(7) 0.8226(4) 0.0559(2) 0.0283(10) Uani 1 1 d . . . . .
H14A H 1.106728 0.802697 0.069482 0.034 Uiso 1 1 calc R U . . .
H14B H 0.989908 0.886775 0.017575 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8229(6) 0.6492(4) 0.1107(2) 0.0253(10) Uani 1 1 d . . . . .
C16 C 0.8246(6) 0.7378(4) 0.1575(2) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.6526(6) 0.7285(4) 0.2050(2) 0.0264(10) Uani 1 1 d . . . . .
H17A H 0.575528 0.661327 0.198262 0.032 Uiso 1 1 calc R U . . .
H17B H 0.580079 0.803533 0.196023 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8120(7) 0.5904(4) 0.2856(2) 0.0268(10) Uani 1 1 d . . . . .
C19 C 0.9603(7) 0.5927(4) 0.2451(2) 0.0272(10) Uani 1 1 d . . . . .
H19 H 1.040313 0.525460 0.245805 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9943(7) 0.7079(4) 0.1983(2) 0.0268(10) Uani 1 1 d . . . . .
H20 H 1.110757 0.704396 0.170798 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9992(7) 0.8064(4) 0.2389(2) 0.0288(10) Uani 1 1 d . . . . .
C22 C 0.8300(7) 0.8110(4) 0.2846(2) 0.0287(11) Uani 1 1 d . . . . .
C23 C 0.7000(6) 0.7075(4) 0.2755(2) 0.0253(10) Uani 1 1 d . . . . .
C24 C 0.5241(7) 0.6984(4) 0.3199(2) 0.0284(10) Uani 1 1 d . . . . .
H24A H 0.554584 0.706160 0.363411 0.034 Uiso 1 1 calc R U . . .
H24B H 0.440464 0.765243 0.304530 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4281(7) 0.5794(4) 0.3225(2) 0.0282(10) Uani 1 1 d . . . . .
H25 H 0.404501 0.571573 0.277883 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5517(7) 0.4762(4) 0.3486(2) 0.0276(10) Uani 1 1 d . . . . .
C27 C 0.4802(7) 0.3734(4) 0.3884(2) 0.0292(10) Uani 1 1 d . . . . .
H27 H 0.351316 0.367277 0.398051 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5927(7) 0.2797(4) 0.4142(2) 0.0292(11) Uani 1 1 d . . . . .
C29 C 0.7800(7) 0.2911(4) 0.3991(2) 0.0284(10) Uani 1 1 d . . . . .
C30 C 0.8561(6) 0.3935(4) 0.3595(2) 0.0260(10) Uani 1 1 d . . . . .
C31 C 0.7410(7) 0.4852(4) 0.3318(2) 0.0266(10) Uani 1 1 d . . . . .
C32 C 0.9959(8) 0.1375(5) 0.3837(3) 0.0423(13) Uani 1 1 d . . . . .
H32A H 0.911660 0.114209 0.354493 0.063 Uiso 1 1 calc R U . . .
H32B H 1.050856 0.065214 0.407551 0.063 Uiso 1 1 calc R U . . .
H32C H 1.092832 0.188618 0.359121 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5182(8) 0.1679(4) 0.4591(3) 0.0379(12) Uani 1 1 d . . . . .
H33 H 0.607387 0.145138 0.492496 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3343(8) 0.1887(5) 0.4933(3) 0.0416(13) Uani 1 1 d . . . . .
H34A H 0.240549 0.202493 0.462380 0.062 Uiso 1 1 calc R U . . .
H34B H 0.341757 0.259106 0.513991 0.062 Uiso 1 1 calc R U . . .
H34C H 0.301709 0.117800 0.525702 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5085(9) 0.0622(5) 0.4231(3) 0.0522(16) Uani 1 1 d . . . . .
H35A H 0.456604 -0.008039 0.452218 0.078 Uiso 1 1 calc R U . . .
H35B H 0.632119 0.042887 0.406527 0.078 Uiso 1 1 calc R U . . .
H35C H 0.430566 0.084459 0.387419 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7398(8) 0.9364(4) 0.2694(2) 0.0347(12) Uani 1 1 d . . . . .
H36A H 0.827913 0.998242 0.273869 0.052 Uiso 1 1 calc R U . . .
H36B H 0.631811 0.940572 0.299207 0.052 Uiso 1 1 calc R U . . .
H36C H 0.702498 0.950116 0.225564 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8927(8) 0.7941(5) 0.3529(2) 0.0365(12) Uani 1 1 d . . . . .
H37A H 0.939493 0.712100 0.365013 0.055 Uiso 1 1 calc R U . . .
H37B H 0.788568 0.807634 0.382600 0.055 Uiso 1 1 calc R U . . .
H37C H 0.989946 0.851833 0.354445 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7824(7) 0.9159(4) -0.0798(2) 0.0300(11) Uani 1 1 d . . . . .
H38A H 0.720833 0.964448 -0.050617 0.045 Uiso 1 1 calc R U . . .
H38B H 0.754606 0.948796 -0.123753 0.045 Uiso 1 1 calc R U . . .
H38C H 0.915249 0.917726 -0.076561 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9491(8) 0.8215(5) -0.2039(3) 0.0413(13) Uani 1 1 d . . . . .
H39A H 0.987974 0.808053 -0.247133 0.062 Uiso 1 1 calc R U . . .
H39B H 1.057173 0.835280 -0.181767 0.062 Uiso 1 1 calc R U . . .
H39C H 0.868170 0.891932 -0.206474 0.062 Uiso 1 1 calc R U . . .
C40 C 0.9491(8) 0.6029(5) -0.1896(3) 0.0394(12) Uani 1 1 d . . . . .
H40A H 0.933753 0.607029 -0.235603 0.047 Uiso 1 1 calc R U . . .
H40B H 1.081582 0.611125 -0.184673 0.047 Uiso 1 1 calc R U . . .
O1A O 0.3417(6) 0.5134(3) 1.15663(19) 0.0445(9) Uani 1 1 d . . . . .
H1AA H 0.436474 0.545407 1.136281 0.067 Uiso 1 1 calc R U . . .
O2A O 0.3031(5) 0.4588(3) 0.87570(16) 0.0347(8) Uani 1 1 d . . . . .
O3A O 0.7214(5) 0.1319(3) 0.76491(17) 0.0386(8) Uani 1 1 d . . . . .
O4A O -0.1286(4) 0.4146(3) 0.64538(16) 0.0306(7) Uani 1 1 d . . . . .
H4A H -0.094075 0.409095 0.607509 0.046 Uiso 1 1 calc DR U . . .
O5A O 0.6380(4) 0.6068(3) 0.64270(17) 0.0346(8) Uani 1 1 d . . . . .
H5AA H 0.672664 0.535496 0.654159 0.052 Uiso 1 1 calc R U . . .
O6A O 0.5017(5) 0.8000(3) 0.57087(17) 0.0357(8) Uani 1 1 d . . . . .
C1A C -0.0091(7) 0.2300(4) 1.0911(2) 0.0307(11) Uani 1 1 d . . . . .
H1AB H -0.057189 0.310396 1.073248 0.037 Uiso 1 1 calc R U . . .
H1AC H -0.082540 0.169204 1.076134 0.037 Uiso 1 1 calc R U . . .
C2A C -0.0340(7) 0.2118(4) 1.1641(2) 0.0354(12) Uani 1 1 d . . . . .
H2AA H -0.164591 0.223773 1.177568 0.042 Uiso 1 1 calc R U . . .
H2AB H 0.000650 0.128358 1.182211 0.042 Uiso 1 1 calc R U . . .
C3A C 0.0829(7) 0.2991(5) 1.1894(2) 0.0354(12) Uani 1 1 d . . . . .
H3AA H 0.067852 0.282427 1.236719 0.042 Uiso 1 1 calc R U . . .
H3AB H 0.037839 0.381765 1.174976 0.042 Uiso 1 1 calc R U . . .
C4A C 0.2886(7) 0.2929(4) 1.1681(2) 0.0301(11) Uani 1 1 d . . . . .
C5A C 0.3068(6) 0.3078(4) 1.0939(2) 0.0246(10) Uani 1 1 d . . . . .
H5AB H 0.250362 0.388245 1.079304 0.030 Uiso 1 1 calc R U . . .
C6A C 0.5028(7) 0.3199(4) 1.0630(2) 0.0303(11) Uani 1 1 d . . . . .
H6AA H 0.573996 0.372697 1.084410 0.036 Uiso 1 1 calc R U . . .
H6AB H 0.562767 0.239941 1.068072 0.036 Uiso 1 1 calc R U . . .
C7A C 0.5004(7) 0.3731(4) 0.9921(2) 0.0289(10) Uani 1 1 d . . . . .
H7AA H 0.442910 0.453910 0.987369 0.035 Uiso 1 1 calc R U . . .
H7AB H 0.627999 0.382545 0.972790 0.035 Uiso 1 1 calc R U . . .
C8A C 0.3960(6) 0.2946(4) 0.9570(2) 0.0257(10) Uani 1 1 d . . . . .
C9A C 0.2008(6) 0.2640(4) 0.9912(2) 0.0251(10) Uani 1 1 d . . . . .
H9A H 0.134090 0.342799 0.985643 0.030 Uiso 1 1 calc R U . . .
C10A C 0.1917(6) 0.2202(4) 1.0651(2) 0.0260(10) Uani 1 1 d . . . . .
C11A C 0.0953(7) 0.1861(4) 0.9529(2) 0.0290(10) Uani 1 1 d . . . . .
H11C H -0.002298 0.141972 0.982182 0.035 Uiso 1 1 calc R U . . .
H11D H 0.034337 0.240648 0.919170 0.035 Uiso 1 1 calc R U . . .
C12A C 0.2112(7) 0.0934(4) 0.9209(2) 0.0315(11) Uani 1 1 d . . . . .
H12C H 0.233271 0.021474 0.953418 0.038 Uiso 1 1 calc R U . . .
H12D H 0.141488 0.067707 0.887701 0.038 Uiso 1 1 calc R U . . .
C13A C 0.3957(7) 0.1454(4) 0.8904(2) 0.0285(10) Uani 1 1 d . . . . .
H13A H 0.466762 0.085130 0.869115 0.034 Uiso 1 1 calc R U . . .
C14A C 0.5005(7) 0.1811(4) 0.9430(2) 0.0279(10) Uani 1 1 d . . . . .
H14C H 0.630139 0.199438 0.928086 0.034 Uiso 1 1 calc R U . . .
H14D H 0.495873 0.116830 0.981224 0.034 Uiso 1 1 calc R U . . .
C15A C 0.3550(6) 0.3562(4) 0.8896(2) 0.0270(10) Uani 1 1 d . . . . .
C16A C 0.3760(7) 0.2661(4) 0.8429(2) 0.0267(10) Uani 1 1 d . . . . .
C17A C 0.2223(7) 0.2747(4) 0.7978(2) 0.0280(10) Uani 1 1 d . . . . .
H17C H 0.139994 0.342332 0.804858 0.034 Uiso 1 1 calc R U . . .
H17D H 0.149281 0.199821 0.808015 0.034 Uiso 1 1 calc R U . . .
C18A C 0.4004(6) 0.4116(4) 0.7145(2) 0.0259(10) Uani 1 1 d . . . . .
C19A C 0.5336(7) 0.4135(4) 0.7536(2) 0.0282(10) Uani 1 1 d . . . . .
H19A H 0.606800 0.482810 0.751893 0.034 Uiso 1 1 calc R U . . .
C20A C 0.5615(7) 0.2987(4) 0.8008(2) 0.0266(10) Uani 1 1 d . . . . .
H20A H 0.666631 0.304709 0.827418 0.032 Uiso 1 1 calc R U . . .
C21A C 0.5898(7) 0.1990(4) 0.7609(2) 0.0304(11) Uani 1 1 d . . . . .
C22A C 0.4384(7) 0.1914(4) 0.7163(2) 0.0292(10) Uani 1 1 d . . . . .
C23A C 0.2960(7) 0.2941(4) 0.7258(2) 0.0269(10) Uani 1 1 d . . . . .
C24A C 0.1353(7) 0.2983(4) 0.6836(2) 0.0286(10) Uani 1 1 d . . . . .
H24C H 0.182640 0.290215 0.639783 0.034 Uiso 1 1 calc R U . . .
H24D H 0.052790 0.229548 0.700468 0.034 Uiso 1 1 calc R U . . .
C25A C 0.0269(6) 0.4153(4) 0.6812(2) 0.0269(10) Uani 1 1 d . . . . .
H25A H -0.017957 0.421968 0.725936 0.032 Uiso 1 1 calc R U . . .
C26A C 0.1516(6) 0.5223(4) 0.6551(2) 0.0248(10) Uani 1 1 d . . . . .
C27A C 0.0835(7) 0.6246(4) 0.6186(2) 0.0291(10) Uani 1 1 d . . . . .
H27A H -0.043302 0.628739 0.611580 0.035 Uiso 1 1 calc R U . . .
C28A C 0.1963(7) 0.7223(4) 0.5918(2) 0.0282(10) Uani 1 1 d . . . . .
C29A C 0.3815(7) 0.7120(4) 0.6015(2) 0.0273(10) Uani 1 1 d . . . . .
C30A C 0.4532(7) 0.6093(4) 0.6386(2) 0.0283(10) Uani 1 1 d . . . . .
C31A C 0.3357(7) 0.5151(4) 0.6688(2) 0.0255(10) Uani 1 1 d . . . . .
C32A C 0.5495(9) 0.8820(5) 0.6101(3) 0.0510(16) Uani 1 1 d . . . . .
H32D H 0.438819 0.923052 0.624276 0.076 Uiso 1 1 calc R U . . .
H32E H 0.635736 0.941501 0.585653 0.076 Uiso 1 1 calc R U . . .
H32F H 0.607029 0.838205 0.647382 0.076 Uiso 1 1 calc R U . . .
C33A C 0.1192(7) 0.8368(4) 0.5542(3) 0.0353(12) Uani 1 1 d . . . . .
H33A H 0.222485 0.880050 0.526489 0.042 Uiso 1 1 calc R U . . .
C34A C -0.0271(9) 0.8130(5) 0.5112(3) 0.0503(15) Uani 1 1 d . . . . .
H34D H -0.131397 0.772287 0.537409 0.075 Uiso 1 1 calc R U . . .
H34E H 0.023965 0.761952 0.481478 0.075 Uiso 1 1 calc R U . . .
H34F H -0.068304 0.889519 0.487068 0.075 Uiso 1 1 calc R U . . .
C35A C 0.0428(9) 0.9189(5) 0.6000(3) 0.0507(15) Uani 1 1 d . . . . .
H35D H -0.006334 0.992507 0.575451 0.076 Uiso 1 1 calc R U . . .
H35E H 0.141142 0.939552 0.624821 0.076 Uiso 1 1 calc R U . . .
H35F H -0.055208 0.877093 0.629075 0.076 Uiso 1 1 calc R U . . .
C36A C 0.3522(8) 0.0652(4) 0.7335(3) 0.0369(12) Uani 1 1 d . . . . .
H36D H 0.446275 0.004375 0.727946 0.055 Uiso 1 1 calc R U . . .
H36E H 0.253985 0.059279 0.705488 0.055 Uiso 1 1 calc R U . . .
H36F H 0.301342 0.051812 0.778097 0.055 Uiso 1 1 calc R U . . .
C37A C 0.5269(8) 0.2068(5) 0.6479(2) 0.0360(12) Uani 1 1 d . . . . .
H37D H 0.566287 0.290344 0.633768 0.054 Uiso 1 1 calc R U . . .
H37E H 0.437657 0.186581 0.619519 0.054 Uiso 1 1 calc R U . . .
H37F H 0.633526 0.153225 0.646622 0.054 Uiso 1 1 calc R U . . .
C38A C 0.2537(7) 0.0877(4) 1.0816(2) 0.0313(11) Uani 1 1 d . . . . .
H38D H 0.196942 0.040288 1.054072 0.047 Uiso 1 1 calc R U . . .
H38E H 0.215936 0.055812 1.126427 0.047 Uiso 1 1 calc R U . . .
H38F H 0.387452 0.082861 1.074737 0.047 Uiso 1 1 calc R U . . .
C39A C 0.3791(8) 0.1775(5) 1.2037(3) 0.0391(12) Uani 1 1 d . . . . .
H39D H 0.397836 0.187375 1.247475 0.059 Uiso 1 1 calc R U . . .
H39E H 0.497625 0.163813 1.181298 0.059 Uiso 1 1 calc R U . . .
H39F H 0.298947 0.108440 1.204759 0.059 Uiso 1 1 calc R U . . .
C40A C 0.3865(8) 0.3959(5) 1.1901(3) 0.0396(13) Uani 1 1 d . . . . .
H40C H 0.354078 0.392498 1.236328 0.047 Uiso 1 1 calc R U . . .
H40D H 0.520602 0.383397 1.184208 0.047 Uiso 1 1 calc R U . . .
O7 O 0.2893(7) 0.5330(4) 0.4910(2) 0.0527(11) Uani 1 1 d D . . . .
H7C H 0.404(3) 0.543(8) 0.493(4) 0.09(3) Uiso 1 1 d D . . . .
H7D H 0.242(13) 0.574(7) 0.518(4) 0.11(3) Uiso 1 1 d D . . . .
O8 O -0.0267(6) 0.3856(4) 0.5162(2) 0.0563(11) Uani 1 1 d G . . . .
H8A H 0.084579 0.411117 0.504969 0.084 Uiso 1 1 d G U . . .
H8B H -0.095117 0.449263 0.507363 0.084 Uiso 1 1 d DG U . . .
O9 O -0.3422(7) 0.5456(6) 0.5019(3) 0.0801(16) Uani 1 1 d G . . . .
H9B H -0.292289 0.591029 0.524747 0.120 Uiso 1 1 d G U . . .
H9C H -0.291290 0.568213 0.463468 0.120 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C40 1.433(7) . ?
O2 C15 1.217(5) . ?
O3 C21 1.217(6) . ?
O4 H4 0.8400 . ?
O4 C25 1.439(6) . ?
O5 H5 0.8400 . ?
O5 C30 1.359(6) . ?
O6 C29 1.388(6) . ?
O6 C32 1.445(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(7) . ?
C1 C10 1.537(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(7) . ?
C4 C5 1.551(7) . ?
C4 C39 1.540(7) . ?
C4 C40 1.548(7) . ?
C5 H5A 1.0000 . ?
C5 C6 1.528(7) . ?
C5 C10 1.568(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(6) . ?
C8 C9 1.562(7) . ?
C8 C14 1.543(6) . ?
C8 C15 1.526(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.557(6) . ?
C9 C11 1.555(6) . ?
C10 C38 1.536(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.537(7) . ?
C13 C16 1.569(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(6) . ?
C16 C17 1.545(6) . ?
C16 C20 1.569(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C23 1.545(6) . ?
C18 C19 1.329(7) . ?
C18 C23 1.535(6) . ?
C18 C31 1.476(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.505(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(6) . ?
C21 C22 1.521(7) . ?
C22 C23 1.568(6) . ?
C22 C36 1.545(7) . ?
C22 C37 1.539(7) . ?
C23 C24 1.531(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.515(7) . ?
C26 C27 1.395(6) . ?
C26 C31 1.404(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 C29 1.385(7) . ?
C28 C33 1.524(6) . ?
C29 C30 1.401(6) . ?
C30 C31 1.401(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.513(8) . ?
C33 C35 1.536(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O1A H1AA 0.8400 . ?
O1A C40A 1.437(7) . ?
O2A C15A 1.207(5) . ?
O3A C21A 1.213(6) . ?
O4A H4A 0.8400 . ?
O4A C25A 1.419(6) . ?
O5A H5AA 0.8400 . ?
O5A C30A 1.361(6) . ?
O6A C29A 1.378(5) . ?
O6A C32A 1.418(7) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A C2A 1.530(7) . ?
C1A C10A 1.537(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.513(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.541(7) . ?
C4A C5A 1.558(6) . ?
C4A C39A 1.553(7) . ?
C4A C40A 1.536(7) . ?
C5A H5AB 1.0000 . ?
C5A C6A 1.528(6) . ?
C5A C10A 1.545(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.526(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.510(7) . ?
C8A C9A 1.567(6) . ?
C8A C14A 1.544(6) . ?
C8A C15A 1.532(7) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.564(6) . ?
C9A C11A 1.553(7) . ?
C10A C38A 1.545(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.553(7) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.531(7) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.520(7) . ?
C13A C16A 1.560(6) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.542(6) . ?
C16A C17A 1.526(7) . ?
C16A C20A 1.579(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C23A 1.566(6) . ?
C18A C19A 1.333(7) . ?
C18A C23A 1.516(6) . ?
C18A C31A 1.480(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.517(6) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.530(6) . ?
C21A C22A 1.527(7) . ?
C22A C23A 1.574(6) . ?
C22A C36A 1.542(7) . ?
C22A C37A 1.532(7) . ?
C23A C24A 1.530(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.525(6) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.525(6) . ?
C26A C27A 1.382(6) . ?
C26A C31A 1.398(7) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.401(7) . ?
C28A C29A 1.386(7) . ?
C28A C33A 1.521(7) . ?
C29A C30A 1.402(7) . ?
C30A C31A 1.411(6) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33A 1.0000 . ?
C33A C34A 1.519(8) . ?
C33A C35A 1.530(8) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
O7 H7C 0.856(15) . ?
O7 H7D 0.855(15) . ?
O8 H8A 0.8700 . ?
O8 H8B 0.8701 . ?
O9 H9B 0.8700 . ?
O9 H9C 0.8698 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 O1 H1 109.5 . . ?
C25 O4 H4 109.5 . . ?
C30 O5 H5 109.5 . . ?
C29 O6 C32 113.9(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C10 113.6(4) . . ?
C10 C1 H1A 108.8 . . ?
C10 C1 H1B 108.8 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.0(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 C39 111.8(4) . . ?
C3 C4 C40 107.1(4) . . ?
C39 C4 C5 115.6(4) . . ?
C39 C4 C40 104.0(4) . . ?
C40 C4 C5 109.7(4) . . ?
C4 C5 H5A 104.4 . . ?
C4 C5 C10 115.5(4) . . ?
C6 C5 C4 115.6(4) . . ?
C6 C5 H5A 104.4 . . ?
C6 C5 C10 110.9(4) . . ?
C10 C5 H5A 104.4 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.3(4) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.7(4) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 C9 111.6(4) . . ?
C7 C8 C14 114.3(4) . . ?
C7 C8 C15 113.2(4) . . ?
C14 C8 C9 112.4(4) . . ?
C15 C8 C9 103.2(4) . . ?
C15 C8 C14 101.1(4) . . ?
C8 C9 H9 104.6 . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 H9 104.6 . . ?
C11 C9 C8 110.2(4) . . ?
C11 C9 H9 104.6 . . ?
C11 C9 C10 115.6(4) . . ?
C1 C10 C5 107.7(4) . . ?
C1 C10 C9 107.7(4) . . ?
C9 C10 C5 107.9(3) . . ?
C38 C10 C1 108.5(4) . . ?
C38 C10 C5 113.2(4) . . ?
C38 C10 C9 111.6(4) . . ?
C9 C11 H11A 108.3 . . ?
C9 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C9 116.0(4) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.3(4) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13 111.3 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 C16 113.0(4) . . ?
C14 C13 H13 111.3 . . ?
C14 C13 C16 102.3(3) . . ?
C16 C13 H13 111.3 . . ?
C8 C14 H14A 111.3 . . ?
C8 C14 H14B 111.3 . . ?
C13 C14 C8 102.4(4) . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
O2 C15 C8 124.5(4) . . ?
O2 C15 C16 124.3(4) . . ?
C8 C15 C16 111.0(3) . . ?
C15 C16 C13 101.1(3) . . ?
C15 C16 C17 113.1(4) . . ?
C15 C16 C20 108.3(4) . . ?
C17 C16 C13 117.1(4) . . ?
C17 C16 C20 106.9(4) . . ?
C20 C16 C13 110.0(4) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C23 112.8(4) . . ?
H17A C17 H17B 107.8 . . ?
C23 C17 H17A 109.0 . . ?
C23 C17 H17B 109.0 . . ?
C19 C18 C23 113.3(4) . . ?
C19 C18 C31 126.3(4) . . ?
C31 C18 C23 120.0(4) . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.3(4) . . ?
C20 C19 H19 121.8 . . ?
C16 C20 H20 111.9 . . ?
C19 C20 C16 109.6(4) . . ?
C19 C20 H20 111.9 . . ?
C19 C20 C21 105.5(4) . . ?
C21 C20 C16 105.7(4) . . ?
C21 C20 H20 111.9 . . ?
O3 C21 C20 122.3(4) . . ?
O3 C21 C22 123.6(4) . . ?
C22 C21 C20 114.2(4) . . ?
C21 C22 C23 106.9(4) . . ?
C21 C22 C36 109.0(4) . . ?
C21 C22 C37 107.9(4) . . ?
C36 C22 C23 112.5(4) . . ?
C37 C22 C23 112.2(4) . . ?
C37 C22 C36 108.2(4) . . ?
C17 C23 C22 108.5(3) . . ?
C18 C23 C17 105.9(4) . . ?
C18 C23 C22 107.0(4) . . ?
C24 C23 C17 110.2(4) . . ?
C24 C23 C18 111.8(4) . . ?
C24 C23 C22 113.1(4) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.3(4) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
O4 C25 C24 109.7(4) . . ?
O4 C25 H25 108.0 . . ?
O4 C25 C26 113.1(4) . . ?
C24 C25 H25 108.0 . . ?
C26 C25 C24 110.0(4) . . ?
C26 C25 H25 108.0 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 C31 120.1(4) . . ?
C31 C26 C25 118.9(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C33 122.6(4) . . ?
C29 C28 C27 117.8(4) . . ?
C29 C28 C33 119.6(4) . . ?
O6 C29 C30 119.0(4) . . ?
C28 C29 O6 118.9(4) . . ?
C28 C29 C30 121.9(4) . . ?
O5 C30 C29 115.6(4) . . ?
O5 C30 C31 124.5(4) . . ?
C31 C30 C29 119.8(4) . . ?
C26 C31 C18 119.1(4) . . ?
C30 C31 C18 122.3(4) . . ?
C30 C31 C26 118.6(4) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33 107.3 . . ?
C28 C33 C35 110.5(4) . . ?
C34 C33 C28 113.2(4) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 110.8(5) . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C39 H39A 109.5 . . ?
C4 C39 H39B 109.5 . . ?
C4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C4 114.3(4) . . ?
O1 C40 H40A 108.7 . . ?
O1 C40 H40B 108.7 . . ?
C4 C40 H40A 108.7 . . ?
C4 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40A O1A H1AA 109.5 . . ?
C25A O4A H4A 109.5 . . ?
C30A O5A H5AA 109.5 . . ?
C29A O6A C32A 113.6(4) . . ?
H1AB C1A H1AC 107.7 . . ?
C2A C1A H1AB 108.9 . . ?
C2A C1A H1AC 108.9 . . ?
C2A C1A C10A 113.4(4) . . ?
C10A C1A H1AB 108.9 . . ?
C10A C1A H1AC 108.9 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A C1A 110.9(4) . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C2A C3A H3AA 108.8 . . ?
C2A C3A H3AB 108.8 . . ?
C2A C3A C4A 113.9(4) . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
C3A C4A C5A 107.7(4) . . ?
C3A C4A C39A 111.2(4) . . ?
C39A C4A C5A 114.9(4) . . ?
C40A C4A C3A 108.3(4) . . ?
C40A C4A C5A 110.6(4) . . ?
C40A C4A C39A 104.0(4) . . ?
C4A C5A H5AB 103.9 . . ?
C6A C5A C4A 115.4(4) . . ?
C6A C5A H5AB 103.9 . . ?
C6A C5A C10A 112.2(4) . . ?
C10A C5A C4A 115.7(4) . . ?
C10A C5A H5AB 103.9 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C7A C6A C5A 109.9(4) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C6A C7A H7AA 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A C6A 111.7(4) . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C7A C8A C9A 111.0(4) . . ?
C7A C8A C14A 114.7(4) . . ?
C7A C8A C15A 113.4(4) . . ?
C14A C8A C9A 112.1(3) . . ?
C15A C8A C9A 103.4(4) . . ?
C15A C8A C14A 101.4(4) . . ?
C8A C9A H9A 104.5 . . ?
C10A C9A C8A 116.4(4) . . ?
C10A C9A H9A 104.5 . . ?
C11A C9A C8A 109.7(4) . . ?
C11A C9A H9A 104.5 . . ?
C11A C9A C10A 115.8(4) . . ?
C1A C10A C5A 108.1(4) . . ?
C1A C10A C9A 107.6(4) . . ?
C1A C10A C38A 108.6(4) . . ?
C5A C10A C9A 107.7(3) . . ?
C38A C10A C5A 113.6(4) . . ?
C38A C10A C9A 111.1(4) . . ?
C9A C11A H11C 108.2 . . ?
C9A C11A H11D 108.2 . . ?
H11C C11A H11D 107.4 . . ?
C12A C11A C9A 116.3(4) . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C11A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A C11A 112.0(4) . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
C12A C13A H13A 110.8 . . ?
C12A C13A C16A 113.1(4) . . ?
C14A C13A C12A 107.7(4) . . ?
C14A C13A H13A 110.8 . . ?
C14A C13A C16A 103.5(4) . . ?
C16A C13A H13A 110.8 . . ?
C8A C14A H14C 111.3 . . ?
C8A C14A H14D 111.3 . . ?
C13A C14A C8A 102.4(4) . . ?
C13A C14A H14C 111.3 . . ?
C13A C14A H14D 111.3 . . ?
H14C C14A H14D 109.2 . . ?
O2A C15A C8A 124.7(4) . . ?
O2A C15A C16A 124.7(4) . . ?
C8A C15A C16A 110.4(4) . . ?
C13A C16A C20A 110.6(4) . . ?
C15A C16A C13A 100.9(4) . . ?
C15A C16A C20A 106.3(4) . . ?
C17A C16A C13A 117.2(4) . . ?
C17A C16A C15A 113.5(4) . . ?
C17A C16A C20A 107.7(4) . . ?
C16A C17A H17C 109.1 . . ?
C16A C17A H17D 109.1 . . ?
C16A C17A C23A 112.6(4) . . ?
H17C C17A H17D 107.8 . . ?
C23A C17A H17C 109.1 . . ?
C23A C17A H17D 109.1 . . ?
C19A C18A C23A 113.9(4) . . ?
C19A C18A C31A 126.1(4) . . ?
C31A C18A C23A 119.5(4) . . ?
C18A C19A H19A 121.9 . . ?
C18A C19A C20A 116.1(4) . . ?
C20A C19A H19A 121.9 . . ?
C16A C20A H20A 112.3 . . ?
C19A C20A C16A 108.8(4) . . ?
C19A C20A H20A 112.3 . . ?
C19A C20A C21A 105.9(4) . . ?
C21A C20A C16A 104.9(4) . . ?
C21A C20A H20A 112.3 . . ?
O3A C21A C20A 122.3(5) . . ?
O3A C21A C22A 123.4(4) . . ?
C22A C21A C20A 114.2(4) . . ?
C21A C22A C23A 107.0(4) . . ?
C21A C22A C36A 108.6(4) . . ?
C21A C22A C37A 108.0(4) . . ?
C36A C22A C23A 112.4(4) . . ?
C37A C22A C23A 112.5(4) . . ?
C37A C22A C36A 108.3(4) . . ?
C17A C23A C22A 108.6(4) . . ?
C18A C23A C17A 105.1(4) . . ?
C18A C23A C22A 107.5(4) . . ?
C18A C23A C24A 112.5(4) . . ?
C24A C23A C17A 109.8(4) . . ?
C24A C23A C22A 113.1(4) . . ?
C23A C24A H24C 109.3 . . ?
C23A C24A H24D 109.3 . . ?
H24C C24A H24D 107.9 . . ?
C25A C24A C23A 111.7(4) . . ?
C25A C24A H24C 109.3 . . ?
C25A C24A H24D 109.3 . . ?
O4A C25A C24A 111.1(4) . . ?
O4A C25A H25A 107.8 . . ?
O4A C25A C26A 112.1(4) . . ?
C24A C25A H25A 107.8 . . ?
C26A C25A C24A 110.1(4) . . ?
C26A C25A H25A 107.8 . . ?
C27A C26A C25A 120.5(4) . . ?
C27A C26A C31A 120.7(4) . . ?
C31A C26A C25A 118.8(4) . . ?
C26A C27A H27A 119.1 . . ?
C26A C27A C28A 121.8(5) . . ?
C28A C27A H27A 119.1 . . ?
C27A C28A C33A 121.6(4) . . ?
C29A C28A C27A 117.6(4) . . ?
C29A C28A C33A 120.8(4) . . ?
O6A C29A C28A 120.1(4) . . ?
O6A C29A C30A 118.3(4) . . ?
C28A C29A C30A 121.5(4) . . ?
O5A C30A C29A 116.4(4) . . ?
O5A C30A C31A 123.5(4) . . ?
C29A C30A C31A 120.1(4) . . ?
C26A C31A C18A 119.8(4) . . ?
C26A C31A C30A 117.9(4) . . ?
C30A C31A C18A 122.3(4) . . ?
O6A C32A H32D 109.5 . . ?
O6A C32A H32E 109.5 . . ?
O6A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28A C33A H33A 107.8 . . ?
C28A C33A C35A 110.0(4) . . ?
C34A C33A C28A 113.0(4) . . ?
C34A C33A H33A 107.8 . . ?
C34A C33A C35A 110.1(5) . . ?
C35A C33A H33A 107.8 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C22A C36A H36D 109.5 . . ?
C22A C36A H36E 109.5 . . ?
C22A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C22A C37A H37D 109.5 . . ?
C22A C37A H37E 109.5 . . ?
C22A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C10A C38A H38D 109.5 . . ?
C10A C38A H38E 109.5 . . ?
C10A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C4A C39A H39D 109.5 . . ?
C4A C39A H39E 109.5 . . ?
C4A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O1A C40A C4A 114.0(5) . . ?
O1A C40A H40C 108.8 . . ?
O1A C40A H40D 108.8 . . ?
C4A C40A H40C 108.8 . . ?
C4A C40A H40D 108.8 . . ?
H40C C40A H40D 107.7 . . ?
H7C O7 H7D 102(9) . . ?
H8A O8 H8B 104.5 . . ?
H9B O9 H9C 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C15 C16 C13 -165.2(5) . . . . ?
O2 C15 C16 C17 -39.1(6) . . . . ?
O2 C15 C16 C20 79.2(5) . . . . ?
O3 C21 C22 C23 -179.3(4) . . . . ?
O3 C21 C22 C36 58.9(6) . . . . ?
O3 C21 C22 C37 -58.3(6) . . . . ?
O4 C25 C26 C27 20.3(6) . . . . ?
O4 C25 C26 C31 -160.0(4) . . . . ?
O5 C30 C31 C18 4.9(7) . . . . ?
O5 C30 C31 C26 -175.3(4) . . . . ?
O6 C29 C30 O5 2.4(6) . . . . ?
O6 C29 C30 C31 -177.8(4) . . . . ?
C1 C2 C3 C4 -55.7(6) . . . . ?
C2 C1 C10 C5 -52.9(5) . . . . ?
C2 C1 C10 C9 -169.1(4) . . . . ?
C2 C1 C10 C38 70.0(5) . . . . ?
C2 C3 C4 C5 53.9(5) . . . . ?
C2 C3 C4 C39 -74.5(5) . . . . ?
C2 C3 C4 C40 172.1(4) . . . . ?
C3 C4 C5 C6 173.7(4) . . . . ?
C3 C4 C5 C10 -54.5(5) . . . . ?
C3 C4 C40 O1 -68.1(6) . . . . ?
C4 C5 C6 C7 -163.0(4) . . . . ?
C4 C5 C10 C1 53.9(5) . . . . ?
C4 C5 C10 C9 169.9(4) . . . . ?
C4 C5 C10 C38 -66.0(5) . . . . ?
C5 C4 C40 O1 49.2(6) . . . . ?
C5 C6 C7 C8 -59.9(5) . . . . ?
C6 C5 C10 C1 -172.1(4) . . . . ?
C6 C5 C10 C9 -56.1(5) . . . . ?
C6 C5 C10 C38 67.9(5) . . . . ?
C6 C7 C8 C9 51.0(5) . . . . ?
C6 C7 C8 C14 -78.0(5) . . . . ?
C6 C7 C8 C15 167.0(4) . . . . ?
C7 C8 C9 C10 -47.6(5) . . . . ?
C7 C8 C9 C11 178.8(4) . . . . ?
C7 C8 C14 C13 -161.9(4) . . . . ?
C7 C8 C15 O2 -43.8(7) . . . . ?
C7 C8 C15 C16 141.0(4) . . . . ?
C8 C9 C10 C1 165.2(4) . . . . ?
C8 C9 C10 C5 49.1(5) . . . . ?
C8 C9 C10 C38 -75.8(5) . . . . ?
C8 C9 C11 C12 35.5(5) . . . . ?
C8 C15 C16 C13 10.0(5) . . . . ?
C8 C15 C16 C17 136.1(4) . . . . ?
C8 C15 C16 C20 -105.6(4) . . . . ?
C9 C8 C14 C13 69.5(4) . . . . ?
C9 C8 C15 O2 77.1(5) . . . . ?
C9 C8 C15 C16 -98.2(4) . . . . ?
C9 C11 C12 C13 -41.5(6) . . . . ?
C10 C1 C2 C3 55.7(6) . . . . ?
C10 C5 C6 C7 63.1(5) . . . . ?
C10 C9 C11 C12 -98.2(5) . . . . ?
C11 C9 C10 C1 -63.7(5) . . . . ?
C11 C9 C10 C5 -179.7(4) . . . . ?
C11 C9 C10 C38 55.3(5) . . . . ?
C11 C12 C13 C14 60.1(5) . . . . ?
C11 C12 C13 C16 -52.0(5) . . . . ?
C12 C13 C14 C8 -71.6(4) . . . . ?
C12 C13 C16 C15 80.4(4) . . . . ?
C12 C13 C16 C17 -43.0(5) . . . . ?
C12 C13 C16 C20 -165.2(4) . . . . ?
C13 C16 C17 C23 -117.6(4) . . . . ?
C13 C16 C20 C19 178.0(4) . . . . ?
C13 C16 C20 C21 64.8(4) . . . . ?
C14 C8 C9 C10 82.4(5) . . . . ?
C14 C8 C9 C11 -51.3(5) . . . . ?
C14 C8 C15 O2 -166.5(5) . . . . ?
C14 C8 C15 C16 18.3(5) . . . . ?
C14 C13 C16 C15 -34.7(5) . . . . ?
C14 C13 C16 C17 -158.1(4) . . . . ?
C14 C13 C16 C20 79.7(4) . . . . ?
C15 C8 C9 C10 -169.5(4) . . . . ?
C15 C8 C9 C11 56.9(4) . . . . ?
C15 C8 C14 C13 -39.9(4) . . . . ?
C15 C16 C17 C23 125.4(4) . . . . ?
C15 C16 C20 C19 -72.3(4) . . . . ?
C15 C16 C20 C21 174.5(4) . . . . ?
C16 C13 C14 C8 47.5(4) . . . . ?
C16 C17 C23 C18 -58.6(5) . . . . ?
C16 C17 C23 C22 56.0(5) . . . . ?
C16 C17 C23 C24 -179.7(4) . . . . ?
C16 C20 C21 O3 -118.7(5) . . . . ?
C16 C20 C21 C22 61.4(5) . . . . ?
C17 C16 C20 C19 49.9(5) . . . . ?
C17 C16 C20 C21 -63.3(4) . . . . ?
C17 C23 C24 C25 73.6(5) . . . . ?
C18 C19 C20 C16 -57.8(5) . . . . ?
C18 C19 C20 C21 55.6(6) . . . . ?
C18 C23 C24 C25 -43.9(5) . . . . ?
C19 C18 C23 C17 56.3(5) . . . . ?
C19 C18 C23 C22 -59.3(5) . . . . ?
C19 C18 C23 C24 176.3(4) . . . . ?
C19 C18 C31 C26 -150.0(5) . . . . ?
C19 C18 C31 C30 29.8(8) . . . . ?
C19 C20 C21 O3 125.2(5) . . . . ?
C19 C20 C21 C22 -54.7(5) . . . . ?
C20 C16 C17 C23 6.3(5) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C20 C21 C22 C36 -121.2(4) . . . . ?
C20 C21 C22 C37 121.6(4) . . . . ?
C21 C22 C23 C17 -58.9(5) . . . . ?
C21 C22 C23 C18 54.9(5) . . . . ?
C21 C22 C23 C24 178.5(4) . . . . ?
C22 C23 C24 C25 -164.8(4) . . . . ?
C23 C18 C19 C20 1.1(6) . . . . ?
C23 C18 C31 C26 22.8(7) . . . . ?
C23 C18 C31 C30 -157.4(4) . . . . ?
C23 C24 C25 O4 -173.6(4) . . . . ?
C23 C24 C25 C26 61.4(5) . . . . ?
C24 C25 C26 C27 143.4(4) . . . . ?
C24 C25 C26 C31 -36.9(6) . . . . ?
C25 C26 C27 C28 -178.0(4) . . . . ?
C25 C26 C31 C18 -4.6(7) . . . . ?
C25 C26 C31 C30 175.6(4) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C26 C27 C28 C33 178.4(5) . . . . ?
C27 C26 C31 C18 175.1(4) . . . . ?
C27 C26 C31 C30 -4.7(7) . . . . ?
C27 C28 C29 O6 175.4(4) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C27 C28 C33 C34 -23.4(7) . . . . ?
C27 C28 C33 C35 101.6(6) . . . . ?
C28 C29 C30 O5 177.3(4) . . . . ?
C28 C29 C30 C31 -3.0(7) . . . . ?
C29 C28 C33 C34 155.2(5) . . . . ?
C29 C28 C33 C35 -79.8(6) . . . . ?
C29 C30 C31 C18 -174.8(4) . . . . ?
C29 C30 C31 C26 5.0(7) . . . . ?
C31 C18 C19 C20 174.3(4) . . . . ?
C31 C18 C23 C17 -117.4(5) . . . . ?
C31 C18 C23 C22 127.0(4) . . . . ?
C31 C18 C23 C24 2.6(6) . . . . ?
C31 C26 C27 C28 2.3(7) . . . . ?
C32 O6 C29 C28 115.9(5) . . . . ?
C32 O6 C29 C30 -69.0(5) . . . . ?
C33 C28 C29 O6 -3.3(7) . . . . ?
C33 C28 C29 C30 -178.2(4) . . . . ?
C36 C22 C23 C17 60.7(5) . . . . ?
C36 C22 C23 C18 174.5(4) . . . . ?
C36 C22 C23 C24 -61.9(5) . . . . ?
C37 C22 C23 C17 -177.1(4) . . . . ?
C37 C22 C23 C18 -63.2(5) . . . . ?
C37 C22 C23 C24 60.3(5) . . . . ?
C39 C4 C5 C6 -60.0(5) . . . . ?
C39 C4 C5 C10 71.8(6) . . . . ?
C39 C4 C40 O1 173.4(4) . . . . ?
C40 C4 C5 C6 57.1(5) . . . . ?
C40 C4 C5 C10 -171.1(4) . . . . ?
O2A C15A C16A C13A -166.0(5) . . . . ?
O2A C15A C16A C17A -39.6(6) . . . . ?
O2A C15A C16A C20A 78.6(6) . . . . ?
O3A C21A C22A C23A -179.8(4) . . . . ?
O3A C21A C22A C36A 58.7(6) . . . . ?
O3A C21A C22A C37A -58.5(6) . . . . ?
O4A C25A C26A C27A 22.6(6) . . . . ?
O4A C25A C26A C31A -157.5(4) . . . . ?
O5A C30A C31A C18A 8.0(7) . . . . ?
O5A C30A C31A C26A -172.9(4) . . . . ?
O6A C29A C30A O5A 1.8(6) . . . . ?
O6A C29A C30A C31A -177.6(4) . . . . ?
C1A C2A C3A C4A -56.0(6) . . . . ?
C2A C1A C10A C5A -53.6(5) . . . . ?
C2A C1A C10A C9A -169.6(4) . . . . ?
C2A C1A C10A C38A 70.1(5) . . . . ?
C2A C3A C4A C5A 53.5(5) . . . . ?
C2A C3A C4A C39A -73.3(5) . . . . ?
C2A C3A C4A C40A 173.1(4) . . . . ?
C3A C4A C5A C6A 172.6(4) . . . . ?
C3A C4A C5A C10A -53.6(5) . . . . ?
C3A C4A C40A O1A -69.4(5) . . . . ?
C4A C5A C6A C7A -161.9(4) . . . . ?
C4A C5A C10A C1A 54.0(5) . . . . ?
C4A C5A C10A C9A 170.0(4) . . . . ?
C4A C5A C10A C38A -66.6(5) . . . . ?
C5A C4A C40A O1A 48.4(6) . . . . ?
C5A C6A C7A C8A -60.4(5) . . . . ?
C6A C5A C10A C1A -170.8(4) . . . . ?
C6A C5A C10A C9A -54.9(5) . . . . ?
C6A C5A C10A C38A 68.6(5) . . . . ?
C6A C7A C8A C9A 51.9(5) . . . . ?
C6A C7A C8A C14A -76.4(5) . . . . ?
C6A C7A C8A C15A 167.8(4) . . . . ?
C7A C8A C9A C10A -47.6(5) . . . . ?
C7A C8A C9A C11A 178.5(4) . . . . ?
C7A C8A C14A C13A -161.8(4) . . . . ?
C7A C8A C15A O2A -42.9(7) . . . . ?
C7A C8A C15A C16A 141.2(4) . . . . ?
C8A C9A C10A C1A 164.2(4) . . . . ?
C8A C9A C10A C5A 47.9(5) . . . . ?
C8A C9A C10A C38A -77.0(5) . . . . ?
C8A C9A C11A C12A 36.1(5) . . . . ?
C8A C15A C16A C13A 9.9(5) . . . . ?
C8A C15A C16A C17A 136.3(4) . . . . ?
C8A C15A C16A C20A -105.5(4) . . . . ?
C9A C8A C14A C13A 70.5(4) . . . . ?
C9A C8A C15A O2A 77.4(5) . . . . ?
C9A C8A C15A C16A -98.5(4) . . . . ?
C9A C11A C12A C13A -41.4(6) . . . . ?
C10A C1A C2A C3A 55.9(6) . . . . ?
C10A C5A C6A C7A 62.8(5) . . . . ?
C10A C9A C11A C12A -98.1(5) . . . . ?
C11A C9A C10A C1A -64.7(5) . . . . ?
C11A C9A C10A C5A 179.0(4) . . . . ?
C11A C9A C10A C38A 54.1(5) . . . . ?
C11A C12A C13A C14A 60.2(5) . . . . ?
C11A C12A C13A C16A -53.5(5) . . . . ?
C12A C13A C14A C8A -72.8(4) . . . . ?
C12A C13A C16A C15A 81.7(5) . . . . ?
C12A C13A C16A C17A -42.2(5) . . . . ?
C12A C13A C16A C20A -166.2(4) . . . . ?
C13A C16A C17A C23A -117.4(4) . . . . ?
C13A C16A C20A C19A 177.6(4) . . . . ?
C13A C16A C20A C21A 64.7(5) . . . . ?
C14A C8A C9A C10A 82.1(5) . . . . ?
C14A C8A C9A C11A -51.8(5) . . . . ?
C14A C8A C15A O2A -166.3(5) . . . . ?
C14A C8A C15A C16A 17.8(5) . . . . ?
C14A C13A C16A C15A -34.6(4) . . . . ?
C14A C13A C16A C17A -158.4(4) . . . . ?
C14A C13A C16A C20A 77.6(4) . . . . ?
C15A C8A C9A C10A -169.5(4) . . . . ?
C15A C8A C9A C11A 56.6(4) . . . . ?
C15A C8A C14A C13A -39.2(4) . . . . ?
C15A C16A C17A C23A 125.4(4) . . . . ?
C15A C16A C20A C19A -73.7(4) . . . . ?
C15A C16A C20A C21A 173.4(4) . . . . ?
C16A C13A C14A C8A 47.2(4) . . . . ?
C16A C17A C23A C18A -60.3(5) . . . . ?
C16A C17A C23A C22A 54.4(5) . . . . ?
C16A C17A C23A C24A 178.4(4) . . . . ?
C16A C20A C21A O3A -118.3(5) . . . . ?
C16A C20A C21A C22A 61.4(5) . . . . ?
C17A C16A C20A C19A 48.3(5) . . . . ?
C17A C16A C20A C21A -64.7(4) . . . . ?
C17A C23A C24A C25A 72.9(5) . . . . ?
C18A C19A C20A C16A -57.6(5) . . . . ?
C18A C19A C20A C21A 54.7(5) . . . . ?
C18A C23A C24A C25A -43.8(5) . . . . ?
C19A C18A C23A C17A 56.3(5) . . . . ?
C19A C18A C23A C22A -59.2(5) . . . . ?
C19A C18A C23A C24A 175.7(4) . . . . ?
C19A C18A C31A C26A -147.8(5) . . . . ?
C19A C18A C31A C30A 31.3(7) . . . . ?
C19A C20A C21A O3A 126.7(5) . . . . ?
C19A C20A C21A C22A -53.5(5) . . . . ?
C20A C16A C17A C23A 8.0(5) . . . . ?
C20A C21A C22A C23A 0.4(5) . . . . ?
C20A C21A C22A C36A -121.1(4) . . . . ?
C20A C21A C22A C37A 121.8(4) . . . . ?
C21A C22A C23A C17A -58.3(5) . . . . ?
C21A C22A C23A C18A 54.9(5) . . . . ?
C21A C22A C23A C24A 179.7(4) . . . . ?
C22A C23A C24A C25A -165.7(4) . . . . ?
C23A C18A C19A C20A 1.6(6) . . . . ?
C23A C18A C31A C26A 24.2(6) . . . . ?
C23A C18A C31A C30A -156.8(4) . . . . ?
C23A C24A C25A O4A -176.1(3) . . . . ?
C23A C24A C25A C26A 59.2(5) . . . . ?
C24A C25A C26A C27A 146.7(4) . . . . ?
C24A C25A C26A C31A -33.3(6) . . . . ?
C25A C26A C27A C28A -177.3(4) . . . . ?
C25A C26A C31A C18A -7.7(6) . . . . ?
C25A C26A C31A C30A 173.2(4) . . . . ?
C26A C27A C28A C29A 1.7(7) . . . . ?
C26A C27A C28A C33A -177.2(4) . . . . ?
C27A C26A C31A C18A 172.3(4) . . . . ?
C27A C26A C31A C30A -6.8(7) . . . . ?
C27A C28A C29A O6A 173.4(4) . . . . ?
C27A C28A C29A C30A -2.0(7) . . . . ?
C27A C28A C33A C34A -40.0(7) . . . . ?
C27A C28A C33A C35A 83.5(6) . . . . ?
C28A C29A C30A O5A 177.3(4) . . . . ?
C28A C29A C30A C31A -2.1(7) . . . . ?
C29A C28A C33A C34A 141.1(5) . . . . ?
C29A C28A C33A C35A -95.4(6) . . . . ?
C29A C30A C31A C18A -172.6(4) . . . . ?
C29A C30A C31A C26A 6.5(7) . . . . ?
C31A C18A C19A C20A 173.9(4) . . . . ?
C31A C18A C23A C17A -116.5(4) . . . . ?
C31A C18A C23A C22A 127.9(4) . . . . ?
C31A C18A C23A C24A 2.8(6) . . . . ?
C31A C26A C27A C28A 2.8(7) . . . . ?
C32A O6A C29A C28A 100.2(6) . . . . ?
C32A O6A C29A C30A -84.2(6) . . . . ?
C33A C28A C29A O6A -7.7(7) . . . . ?
C33A C28A C29A C30A 176.9(4) . . . . ?
C36A C22A C23A C17A 60.8(5) . . . . ?
C36A C22A C23A C18A 174.0(4) . . . . ?
C36A C22A C23A C24A -61.3(5) . . . . ?
C37A C22A C23A C17A -176.7(4) . . . . ?
C37A C22A C23A C18A -63.5(5) . . . . ?
C37A C22A C23A C24A 61.2(5) . . . . ?
C39A C4A C5A C6A -62.8(5) . . . . ?
C39A C4A C5A C10A 70.9(5) . . . . ?
C39A C4A C40A O1A 172.2(4) . . . . ?
C40A C4A C5A C6A 54.5(5) . . . . ?
C40A C4A C5A C10A -171.8(4) . . . . ?

_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_240522zpj_27r1
_database_code_depnum_ccdc_archive 'CCDC 2376446'
loop_
_audit_author_name
_audit_author_address
'Peng-Jun Zhou'
;Fudan University
China
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            YNS27-R1
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 O5'
_chemical_formula_sum            'C40 H52 O5'
_chemical_formula_weight         612.81
_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 0.0137 0.0067 '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 0.0389 0.0241 '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                   7.4099(5)
_cell_length_b                   11.3371(8)
_cell_length_c                   19.5146(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.441(4)
_cell_angle_gamma                90
_cell_volume                     1634.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.269
_cell_measurement_theta_min      3.928
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0924 after correction.
The Ratio of minimum to maximum transmission is 0.6953.
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    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30184
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.936
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4968
_reflns_number_total             6174
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.040
_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)+(0.0640P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C18 \\sim O6-C18
 with sigma of 0.02
3. Others
 Sof(O6)=Sof(H6)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(H18A)=Sof(H18B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2'(H2'), C5(H5A), C9(H9), C13(H13), C15'(H15')
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
 C18(H18C,H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C1'(H1'), C6'(H6'), C7'(H7'), C14'(H14')
4.d Idealised Me refined as rotating group:
 C16'(H16A,H16B,H16C), C17'(H17C,H17D,H17E), C18'(H18E,H18F,H18G), C19(H19A,
 H19B,H19C), C19'(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3464(3) 0.4936(2) 0.60541(13) 0.0371(6) Uani 1 1 d . . . . .
O2 O 0.2062(4) 0.1532(2) 0.79152(14) 0.0453(7) Uani 1 1 d . . . . .
O3 O 0.2871(3) 0.6245(2) 0.85616(15) 0.0444(7) Uani 1 1 d . . . . .
H3 H 0.247095 0.681656 0.877821 0.067 Uiso 1 1 calc R U . . .
O4 O 0.4367(4) 0.7780(2) 0.94475(14) 0.0438(7) Uani 1 1 d . . . . .
O5 O 0.0236(5) 0.5226(3) 0.30543(18) 0.0432(12) Uani 0.785(8) 1 d D . P A 1
H5 H -0.026234 0.573004 0.278675 0.065 Uiso 0.785(8) 1 calc R U P A 1
O6 O -0.115(3) 0.4079(15) 0.2228(7) 0.078(7) Uani 0.215(8) 1 d D . P A 2
H6 H -0.149600 0.475809 0.210386 0.117 Uiso 0.215(8) 1 calc R U P A 2
C1 C 0.4567(5) 0.2655(3) 0.37068(19) 0.0336(8) Uani 1 1 d . . . . .
H1A H 0.502530 0.347436 0.374291 0.040 Uiso 1 1 calc R U . . .
H1B H 0.557998 0.212074 0.385599 0.040 Uiso 1 1 calc R U . . .
C1' C 0.3188(5) 0.4349(3) 0.76247(17) 0.0313(8) Uani 1 1 d . . . . .
H1' H 0.234487 0.496939 0.767084 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3958(5) 0.2394(4) 0.29598(19) 0.0381(9) Uani 1 1 d . . . . .
H2A H 0.497572 0.253965 0.267094 0.046 Uiso 1 1 calc R U . . .
H2B H 0.361758 0.155170 0.291304 0.046 Uiso 1 1 calc R U . . .
C2' C 0.2681(5) 0.3231(3) 0.72285(18) 0.0309(8) Uani 1 1 d . . . . .
H2' H 0.136708 0.321801 0.706716 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2355(5) 0.3154(4) 0.27054(19) 0.0397(9) Uani 1 1 d . . . . .
H3A H 0.194592 0.290701 0.223211 0.048 Uiso 1 1 calc R U . . .
H3B H 0.276244 0.398396 0.268426 0.048 Uiso 1 1 calc R U . . .
C3' C 0.3160(5) 0.2250(3) 0.77419(19) 0.0350(8) Uani 1 1 d . . . . .
C4 C 0.0734(5) 0.3093(3) 0.31525(19) 0.0369(9) Uani 1 1 d . . . . .
C4' C 0.5147(5) 0.2246(3) 0.80285(19) 0.0365(9) Uani 1 1 d . . . . .
C5 C 0.1426(4) 0.3302(3) 0.39159(18) 0.0305(8) Uani 1 1 d . . . . .
H5A H 0.193833 0.411848 0.392515 0.037 Uiso 1 1 calc R U . . .
C5' C 0.6039(4) 0.3361(3) 0.77142(18) 0.0330(8) Uani 1 1 d . . . . .
C6 C -0.0071(5) 0.3339(3) 0.44205(18) 0.0342(8) Uani 1 1 d . . . . .
H6A H -0.109667 0.382056 0.422227 0.041 Uiso 1 1 calc R U . . .
H6B H -0.052078 0.252980 0.449367 0.041 Uiso 1 1 calc R U . . .
C6' C 0.8016(5) 0.3458(4) 0.79401(19) 0.0376(9) Uani 1 1 d . . . . .
H6' H 0.880709 0.284362 0.782223 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0654(5) 0.3866(3) 0.51099(19) 0.0319(8) Uani 1 1 d . . . . .
H7A H 0.101777 0.469493 0.503805 0.038 Uiso 1 1 calc R U . . .
H7B H -0.032437 0.386911 0.542759 0.038 Uiso 1 1 calc R U . . .
C7' C 0.8702(5) 0.4373(4) 0.8299(2) 0.0381(9) Uani 1 1 d . . . . .
H7' H 0.997828 0.441833 0.839139 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2272(4) 0.3185(3) 0.54396(17) 0.0276(7) Uani 1 1 d . . . . .
C8' C 0.7597(5) 0.5304(3) 0.85565(18) 0.0334(8) Uani 1 1 d . . . . .
C9 C 0.3736(4) 0.2995(3) 0.49172(17) 0.0275(7) Uani 1 1 d . . . . .
H9 H 0.418973 0.380475 0.482203 0.033 Uiso 1 1 calc R U . . .
C9' C 0.5694(5) 0.5320(3) 0.83759(18) 0.0308(8) Uani 1 1 d . . . . .
C10 C 0.3031(5) 0.2501(3) 0.41969(18) 0.0290(8) Uani 1 1 d . . . . .
C10' C 0.4912(4) 0.4411(3) 0.79088(17) 0.0297(8) Uani 1 1 d . . . . .
C11 C 0.5407(5) 0.2337(3) 0.52745(18) 0.0333(8) Uani 1 1 d . . . . .
H11A H 0.606726 0.194724 0.491474 0.040 Uiso 1 1 calc R U . . .
H11B H 0.623058 0.293029 0.550163 0.040 Uiso 1 1 calc R U . . .
C11' C 0.4716(5) 0.6188(3) 0.86855(18) 0.0330(8) Uani 1 1 d . . . . .
C12 C 0.4983(5) 0.1405(3) 0.58100(19) 0.0369(9) Uani 1 1 d . . . . .
H12A H 0.610609 0.122065 0.609834 0.044 Uiso 1 1 calc R U . . .
H12B H 0.457485 0.067258 0.556917 0.044 Uiso 1 1 calc R U . . .
C12' C 0.5544(5) 0.6999(3) 0.91506(19) 0.0369(9) Uani 1 1 d . . . . .
C13 C 0.3517(5) 0.1806(3) 0.62785(19) 0.0339(8) Uani 1 1 d . . . . .
H13 H 0.329909 0.119306 0.663124 0.041 Uiso 1 1 calc R U . . .
C13' C 0.7388(5) 0.6989(4) 0.9325(2) 0.0399(9) Uani 1 1 d . . . . .
C14 C 0.1791(5) 0.2042(3) 0.58061(18) 0.0332(8) Uani 1 1 d . . . . .
H14A H 0.154625 0.138969 0.547453 0.040 Uiso 1 1 calc R U . . .
H14B H 0.072585 0.215293 0.607561 0.040 Uiso 1 1 calc R U . . .
C14' C 0.8376(5) 0.6123(4) 0.9015(2) 0.0410(9) Uani 1 1 d . . . . .
H14' H 0.964712 0.609137 0.912277 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3234(5) 0.3871(3) 0.60375(18) 0.0296(8) Uani 1 1 d . . . . .
C15' C 0.8319(6) 0.7833(4) 0.9841(2) 0.0536(12) Uani 1 1 d . . . . .
H15' H 0.735626 0.828005 1.006218 0.064 Uiso 1 1 calc R U . . .
C16 C 0.3919(5) 0.3026(3) 0.66173(18) 0.0300(8) Uani 1 1 d . . . . .
C16' C 0.9441(8) 0.7168(6) 1.0409(3) 0.0811(18) Uani 1 1 d . . . . .
H16A H 0.867639 0.658188 1.061563 0.122 Uiso 1 1 calc R U . . .
H16B H 0.990924 0.772702 1.076187 0.122 Uiso 1 1 calc R U . . .
H16C H 1.045395 0.676902 1.021199 0.122 Uiso 1 1 calc R U . . .
C17 C 0.5871(5) 0.3280(4) 0.69111(18) 0.0335(8) Uani 1 1 d . . . . .
H17A H 0.628235 0.403311 0.671839 0.040 Uiso 1 1 calc R U . . .
H17B H 0.667740 0.264663 0.676543 0.040 Uiso 1 1 calc R U . . .
C17' C 0.9464(8) 0.8722(5) 0.9483(3) 0.0832(19) Uani 1 1 d . . . . .
H17C H 1.038079 0.830433 0.924011 0.125 Uiso 1 1 calc R U . . .
H17D H 1.006208 0.925438 0.982515 0.125 Uiso 1 1 calc R U . . .
H17E H 0.868608 0.918118 0.915274 0.125 Uiso 1 1 calc R U . . .
C18 C -0.0568(6) 0.4096(4) 0.2914(2) 0.0449(10) Uani 1 1 d D . . . .
H18A H -0.089147 0.402033 0.241378 0.054 Uiso 0.785(8) 1 calc R U P A 1
H18B H -0.169464 0.402921 0.315268 0.054 Uiso 0.785(8) 1 calc R U P A 1
H18C H -0.163982 0.405966 0.318611 0.054 Uiso 0.215(8) 1 calc R U P A 2
H18D H 0.004381 0.485876 0.301745 0.054 Uiso 0.215(8) 1 calc R U P A 2
C18' C 0.6031(6) 0.1077(4) 0.7831(2) 0.0491(11) Uani 1 1 d . . . . .
H18E H 0.611194 0.105096 0.733282 0.074 Uiso 1 1 calc R U . . .
H18F H 0.529521 0.041385 0.797207 0.074 Uiso 1 1 calc R U . . .
H18G H 0.724836 0.102143 0.806418 0.074 Uiso 1 1 calc R U . . .
C19 C -0.0341(6) 0.1953(4) 0.3014(2) 0.0445(10) Uani 1 1 d . . . . .
H19A H -0.106480 0.201790 0.257380 0.067 Uiso 1 1 calc R U . . .
H19B H -0.114505 0.182527 0.338327 0.067 Uiso 1 1 calc R U . . .
H19C H 0.049724 0.128746 0.299756 0.067 Uiso 1 1 calc R U . . .
C19' C 0.5222(6) 0.2326(4) 0.8816(2) 0.0446(10) Uani 1 1 d . . . . .
H19D H 0.648759 0.233075 0.900355 0.067 Uiso 1 1 calc R U . . .
H19E H 0.459958 0.164392 0.899741 0.067 Uiso 1 1 calc R U . . .
H19F H 0.462633 0.305293 0.894969 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2545(5) 0.1184(3) 0.42304(19) 0.0354(8) Uani 1 1 d . . . . .
H20A H 0.137598 0.109505 0.442784 0.053 Uiso 1 1 calc R U . . .
H20B H 0.348184 0.076791 0.451873 0.053 Uiso 1 1 calc R U . . .
H20C H 0.246687 0.084935 0.376595 0.053 Uiso 1 1 calc R U . . .
C20' C 0.4369(7) 0.8940(4) 0.9163(3) 0.0668(14) Uani 1 1 d . . . . .
H20D H 0.388195 0.891411 0.868150 0.100 Uiso 1 1 calc R U . . .
H20E H 0.561130 0.924361 0.918761 0.100 Uiso 1 1 calc R U . . .
H20F H 0.361684 0.945983 0.942332 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.219(4) . ?
O2 C3' 1.217(4) . ?
O3 H3 0.8400 . ?
O3 C11' 1.371(4) . ?
O4 C12' 1.400(5) . ?
O4 C20' 1.428(6) . ?
O5 H5 0.8400 . ?
O5 C18 1.430(5) . ?
O6 H6 0.8400 . ?
O6 C18 1.375(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(5) . ?
C1 C10 1.552(5) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.517(5) . ?
C1' C10' 1.355(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(5) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.520(5) . ?
C2' C16 1.577(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(6) . ?
C3' C4' 1.534(5) . ?
C4 C5 1.556(5) . ?
C4 C18 1.540(5) . ?
C4 C19 1.531(5) . ?
C4' C5' 1.573(5) . ?
C4' C18' 1.541(5) . ?
C4' C19' 1.536(5) . ?
C5 H5A 1.0000 . ?
C5 C6 1.540(5) . ?
C5 C10 1.562(5) . ?
C5' C6' 1.501(5) . ?
C5' C10' 1.519(5) . ?
C5' C17 1.565(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.531(5) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.331(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(5) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.450(5) . ?
C8 C9 1.560(5) . ?
C8 C14 1.535(5) . ?
C8 C15 1.532(5) . ?
C8' C9' 1.427(5) . ?
C8' C14' 1.383(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.565(5) . ?
C9 C11 1.563(5) . ?
C9' C10' 1.465(5) . ?
C9' C11' 1.388(5) . ?
C10 C20 1.538(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(5) . ?
C11' C12' 1.400(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.542(5) . ?
C12' C13' 1.383(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.540(5) . ?
C13 C16 1.552(5) . ?
C13' C14' 1.391(6) . ?
C13' C15' 1.516(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14' H14' 0.9500 . ?
C15 C16 1.538(5) . ?
C15' H15' 1.0000 . ?
C15' C16' 1.530(7) . ?
C15' C17' 1.523(7) . ?
C16 C17 1.541(5) . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17' H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C18' H18G 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11' O3 H3 109.5 . . ?
C12' O4 C20' 113.7(3) . . ?
C18 O5 H5 109.5 . . ?
C18 O6 H6 109.5 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 C10 113.0(3) . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C2' C1' H1' 121.9 . . ?
C10' C1' H1' 121.9 . . ?
C10' C1' C2' 116.2(3) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.7(3) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1' C2' H2' 111.7 . . ?
C1' C2' C3' 103.8(3) . . ?
C1' C2' C16 111.9(3) . . ?
C3' C2' H2' 111.7 . . ?
C3' C2' C16 105.8(3) . . ?
C16 C2' H2' 111.7 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.4(3) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
O2 C3' C2' 123.1(3) . . ?
O2 C3' C4' 122.7(4) . . ?
C2' C3' C4' 114.3(3) . . ?
C3 C4 C5 108.8(3) . . ?
C3 C4 C18 107.1(3) . . ?
C18 C4 C5 109.3(3) . . ?
C19 C4 C3 110.9(3) . . ?
C19 C4 C5 115.2(3) . . ?
C19 C4 C18 105.3(3) . . ?
C3' C4' C5' 106.0(3) . . ?
C3' C4' C18' 109.1(3) . . ?
C3' C4' C19' 108.9(3) . . ?
C18' C4' C5' 113.2(3) . . ?
C19' C4' C5' 111.0(3) . . ?
C19' C4' C18' 108.5(3) . . ?
C4 C5 H5A 104.7 . . ?
C4 C5 C10 115.7(3) . . ?
C6 C5 C4 114.6(3) . . ?
C6 C5 H5A 104.7 . . ?
C6 C5 C10 111.0(3) . . ?
C10 C5 H5A 104.7 . . ?
C6' C5' C4' 112.0(3) . . ?
C6' C5' C10' 114.3(3) . . ?
C6' C5' C17 107.4(3) . . ?
C10' C5' C4' 106.0(3) . . ?
C10' C5' C17 107.1(3) . . ?
C17 C5' C4' 109.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.6(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5' C6' H6' 118.8 . . ?
C7' C6' C5' 122.4(3) . . ?
C7' C6' H6' 118.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.5(3) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6' C7' H7' 118.4 . . ?
C6' C7' C8' 123.2(3) . . ?
C8' C7' H7' 118.4 . . ?
C7 C8 C9 111.0(3) . . ?
C7 C8 C14 114.9(3) . . ?
C7 C8 C15 111.6(3) . . ?
C14 C8 C9 112.7(3) . . ?
C15 C8 C9 105.2(3) . . ?
C15 C8 C14 100.7(3) . . ?
C9' C8' C7' 119.9(3) . . ?
C14' C8' C7' 119.6(3) . . ?
C14' C8' C9' 120.4(3) . . ?
C8 C9 H9 104.8 . . ?
C8 C9 C10 115.8(3) . . ?
C8 C9 C11 110.0(3) . . ?
C10 C9 H9 104.8 . . ?
C11 C9 H9 104.8 . . ?
C11 C9 C10 115.3(3) . . ?
C8' C9' C10' 118.7(3) . . ?
C11' C9' C8' 116.1(3) . . ?
C11' C9' C10' 125.1(3) . . ?
C1 C10 C5 107.0(3) . . ?
C1 C10 C9 107.7(3) . . ?
C5 C10 C9 107.4(3) . . ?
C20 C10 C1 108.7(3) . . ?
C20 C10 C5 113.9(3) . . ?
C20 C10 C9 111.9(3) . . ?
C1' C10' C5' 112.1(3) . . ?
C1' C10' C9' 127.3(3) . . ?
C9' C10' C5' 120.5(3) . . ?
C9 C11 H11A 108.3 . . ?
C9 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C9 115.8(3) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
O3 C11' C9' 120.2(3) . . ?
O3 C11' C12' 117.7(3) . . ?
C9' C11' C12' 122.0(3) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 113.1(3) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
O4 C12' C11' 115.3(3) . . ?
C13' C12' O4 122.6(3) . . ?
C13' C12' C11' 122.0(4) . . ?
C12 C13 H13 111.2 . . ?
C12 C13 C16 113.2(3) . . ?
C14 C13 C12 106.7(3) . . ?
C14 C13 H13 111.2 . . ?
C14 C13 C16 102.9(3) . . ?
C16 C13 H13 111.2 . . ?
C12' C13' C14' 116.2(3) . . ?
C12' C13' C15' 123.3(4) . . ?
C14' C13' C15' 120.5(3) . . ?
C8 C14 C13 102.3(3) . . ?
C8 C14 H14A 111.3 . . ?
C8 C14 H14B 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C8' C14' C13' 123.2(3) . . ?
C8' C14' H14' 118.4 . . ?
C13' C14' H14' 118.4 . . ?
O1 C15 C8 125.4(3) . . ?
O1 C15 C16 124.0(3) . . ?
C8 C15 C16 110.6(3) . . ?
C13' C15' H15' 107.7 . . ?
C13' C15' C16' 111.3(4) . . ?
C13' C15' C17' 110.7(4) . . ?
C16' C15' H15' 107.7 . . ?
C17' C15' H15' 107.7 . . ?
C17' C15' C16' 111.6(4) . . ?
C13 C16 C2' 110.4(3) . . ?
C15 C16 C2' 106.7(3) . . ?
C15 C16 C13 101.5(3) . . ?
C15 C16 C17 113.8(3) . . ?
C17 C16 C2' 106.0(3) . . ?
C17 C16 C13 118.0(3) . . ?
C15' C16' H16A 109.5 . . ?
C15' C16' H16B 109.5 . . ?
C15' C16' H16C 109.5 . . ?
H16A C16' H16B 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C5' C17 H17A 109.1 . . ?
C5' C17 H17B 109.1 . . ?
C16 C17 C5' 112.5(3) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C15' C17' H17C 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17C C17' H17D 109.5 . . ?
H17C C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
O5 C18 C4 111.2(3) . . ?
O5 C18 H18A 109.4 . . ?
O5 C18 H18B 109.4 . . ?
O6 C18 C4 115.3(8) . . ?
O6 C18 H18C 108.4 . . ?
O6 C18 H18D 108.4 . . ?
C4 C18 H18A 109.4 . . ?
C4 C18 H18B 109.4 . . ?
C4 C18 H18C 108.4 . . ?
C4 C18 H18D 108.4 . . ?
H18A C18 H18B 108.0 . . ?
H18C C18 H18D 107.5 . . ?
C4' C18' H18E 109.5 . . ?
C4' C18' H18F 109.5 . . ?
C4' C18' H18G 109.5 . . ?
H18E C18' H18F 109.5 . . ?
H18E C18' H18G 109.5 . . ?
H18F C18' H18G 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4' C19' H19D 109.5 . . ?
C4' C19' H19E 109.5 . . ?
C4' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C20' H20D 109.5 . . ?
O4 C20' H20E 109.5 . . ?
O4 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C15 C16 C2' 72.6(4) . . . . ?
O1 C15 C16 C13 -171.7(3) . . . . ?
O1 C15 C16 C17 -43.9(5) . . . . ?
O2 C3' C4' C5' -176.0(3) . . . . ?
O2 C3' C4' C18' 61.8(5) . . . . ?
O2 C3' C4' C19' -56.4(5) . . . . ?
O3 C11' C12' O4 0.8(5) . . . . ?
O3 C11' C12' C13' 178.0(3) . . . . ?
O4 C12' C13' C14' 176.7(3) . . . . ?
O4 C12' C13' C15' -1.2(6) . . . . ?
C1 C2 C3 C4 -53.7(4) . . . . ?
C1' C2' C3' O2 122.0(4) . . . . ?
C1' C2' C3' C4' -57.6(4) . . . . ?
C1' C2' C16 C13 173.3(3) . . . . ?
C1' C2' C16 C15 -77.2(3) . . . . ?
C1' C2' C16 C17 44.5(4) . . . . ?
C2 C1 C10 C5 -55.4(4) . . . . ?
C2 C1 C10 C9 -170.6(3) . . . . ?
C2 C1 C10 C20 68.0(4) . . . . ?
C2 C3 C4 C5 50.2(4) . . . . ?
C2 C3 C4 C18 168.2(3) . . . . ?
C2 C3 C4 C19 -77.4(4) . . . . ?
C2' C1' C10' C5' 4.8(4) . . . . ?
C2' C1' C10' C9' -172.7(3) . . . . ?
C2' C3' C4' C5' 3.6(4) . . . . ?
C2' C3' C4' C18' -118.6(3) . . . . ?
C2' C3' C4' C19' 123.2(3) . . . . ?
C2' C16 C17 C5' 12.9(4) . . . . ?
C3 C4 C5 C6 176.6(3) . . . . ?
C3 C4 C5 C10 -52.4(4) . . . . ?
C3 C4 C18 O5 -65.5(4) . . . . ?
C3 C4 C18 O6 56.6(11) . . . . ?
C3' C2' C16 C13 60.9(3) . . . . ?
C3' C2' C16 C15 170.4(3) . . . . ?
C3' C2' C16 C17 -67.9(3) . . . . ?
C3' C4' C5' C6' -178.8(3) . . . . ?
C3' C4' C5' C10' 55.9(3) . . . . ?
C3' C4' C5' C17 -59.5(4) . . . . ?
C4 C5 C6 C7 -164.9(3) . . . . ?
C4 C5 C10 C1 54.8(4) . . . . ?
C4 C5 C10 C9 170.2(3) . . . . ?
C4 C5 C10 C20 -65.4(4) . . . . ?
C4' C5' C6' C7' -118.7(4) . . . . ?
C4' C5' C10' C1' -63.5(4) . . . . ?
C4' C5' C10' C9' 114.3(3) . . . . ?
C4' C5' C17 C16 51.0(4) . . . . ?
C5 C4 C18 O5 52.1(4) . . . . ?
C5 C4 C18 O6 174.3(11) . . . . ?
C5 C6 C7 C8 -57.9(4) . . . . ?
C5' C6' C7' C8' 5.6(6) . . . . ?
C6 C5 C10 C1 -172.5(3) . . . . ?
C6 C5 C10 C9 -57.1(3) . . . . ?
C6 C5 C10 C20 67.4(4) . . . . ?
C6 C7 C8 C9 50.3(4) . . . . ?
C6 C7 C8 C14 -79.0(4) . . . . ?
C6 C7 C8 C15 167.3(3) . . . . ?
C6' C5' C10' C1' 172.6(3) . . . . ?
C6' C5' C10' C9' -9.7(5) . . . . ?
C6' C5' C17 C16 173.1(3) . . . . ?
C6' C7' C8' C9' -5.6(6) . . . . ?
C6' C7' C8' C14' 169.8(4) . . . . ?
C7 C8 C9 C10 -49.1(4) . . . . ?
C7 C8 C9 C11 177.9(3) . . . . ?
C7 C8 C14 C13 -161.2(3) . . . . ?
C7 C8 C15 O1 -37.7(5) . . . . ?
C7 C8 C15 C16 143.5(3) . . . . ?
C7' C8' C9' C10' -2.4(5) . . . . ?
C7' C8' C9' C11' 175.3(3) . . . . ?
C7' C8' C14' C13' -175.1(4) . . . . ?
C8 C9 C10 C1 166.8(3) . . . . ?
C8 C9 C10 C5 51.9(4) . . . . ?
C8 C9 C10 C20 -73.8(4) . . . . ?
C8 C9 C11 C12 35.6(4) . . . . ?
C8 C15 C16 C2' -108.6(3) . . . . ?
C8 C15 C16 C13 7.1(3) . . . . ?
C8 C15 C16 C17 134.9(3) . . . . ?
C8' C9' C10' C1' -172.7(4) . . . . ?
C8' C9' C10' C5' 9.9(5) . . . . ?
C8' C9' C11' O3 -177.7(3) . . . . ?
C8' C9' C11' C12' -0.3(5) . . . . ?
C9 C8 C14 C13 70.4(3) . . . . ?
C9 C8 C15 O1 82.7(4) . . . . ?
C9 C8 C15 C16 -96.1(3) . . . . ?
C9 C11 C12 C13 -41.8(4) . . . . ?
C9' C8' C14' C13' 0.3(6) . . . . ?
C9' C11' C12' O4 -176.7(3) . . . . ?
C9' C11' C12' C13' 0.5(6) . . . . ?
C10 C1 C2 C3 56.6(4) . . . . ?
C10 C5 C6 C7 61.8(4) . . . . ?
C10 C9 C11 C12 -97.6(4) . . . . ?
C10' C1' C2' C3' 54.9(4) . . . . ?
C10' C1' C2' C16 -58.7(4) . . . . ?
C10' C5' C6' C7' 2.0(5) . . . . ?
C10' C5' C17 C16 -63.7(4) . . . . ?
C10' C9' C11' O3 -0.2(5) . . . . ?
C10' C9' C11' C12' 177.2(3) . . . . ?
C11 C9 C10 C1 -62.7(4) . . . . ?
C11 C9 C10 C5 -177.7(3) . . . . ?
C11 C9 C10 C20 56.6(4) . . . . ?
C11 C12 C13 C14 60.4(4) . . . . ?
C11 C12 C13 C16 -52.0(4) . . . . ?
C11' C9' C10' C1' 9.9(6) . . . . ?
C11' C9' C10' C5' -167.5(3) . . . . ?
C11' C12' C13' C14' -0.3(6) . . . . ?
C11' C12' C13' C15' -178.3(4) . . . . ?
C12 C13 C14 C8 -72.1(3) . . . . ?
C12 C13 C16 C2' -165.1(3) . . . . ?
C12 C13 C16 C15 82.1(3) . . . . ?
C12 C13 C16 C17 -43.0(4) . . . . ?
C12' C13' C14' C8' -0.1(6) . . . . ?
C12' C13' C15' C16' 125.6(5) . . . . ?
C12' C13' C15' C17' -109.6(5) . . . . ?
C13 C16 C17 C5' -111.3(4) . . . . ?
C14 C8 C9 C10 81.3(3) . . . . ?
C14 C8 C9 C11 -51.6(4) . . . . ?
C14 C8 C15 O1 -160.1(4) . . . . ?
C14 C8 C15 C16 21.1(3) . . . . ?
C14 C13 C16 C2' 80.2(3) . . . . ?
C14 C13 C16 C15 -32.6(3) . . . . ?
C14 C13 C16 C17 -157.8(3) . . . . ?
C14' C8' C9' C10' -177.7(3) . . . . ?
C14' C8' C9' C11' -0.1(5) . . . . ?
C14' C13' C15' C16' -52.2(6) . . . . ?
C14' C13' C15' C17' 72.5(5) . . . . ?
C15 C8 C9 C10 -170.0(3) . . . . ?
C15 C8 C9 C11 57.1(3) . . . . ?
C15 C8 C14 C13 -41.1(3) . . . . ?
C15 C16 C17 C5' 129.9(3) . . . . ?
C15' C13' C14' C8' 177.9(4) . . . . ?
C16 C2' C3' O2 -120.1(4) . . . . ?
C16 C2' C3' C4' 60.3(4) . . . . ?
C16 C13 C14 C8 47.3(3) . . . . ?
C17 C5' C6' C7' 120.6(4) . . . . ?
C17 C5' C10' C1' 53.8(4) . . . . ?
C17 C5' C10' C9' -128.4(3) . . . . ?
C18 C4 C5 C6 60.0(4) . . . . ?
C18 C4 C5 C10 -169.0(3) . . . . ?
C18' C4' C5' C6' -59.2(4) . . . . ?
C18' C4' C5' C10' 175.4(3) . . . . ?
C18' C4' C5' C17 60.0(4) . . . . ?
C19 C4 C5 C6 -58.3(4) . . . . ?
C19 C4 C5 C10 72.8(4) . . . . ?
C19 C4 C18 O5 176.4(4) . . . . ?
C19 C4 C18 O6 -61.4(11) . . . . ?
C19' C4' C5' C6' 63.1(4) . . . . ?
C19' C4' C5' C10' -62.3(4) . . . . ?
C19' C4' C5' C17 -177.7(3) . . . . ?
C20' O4 C12' C11' -103.6(4) . . . . ?
C20' O4 C12' C13' 79.2(5) . . . . ?

_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_240717zzy
_database_code_depnum_ccdc_archive 'CCDC 2376445'
loop_
_audit_author_name
_audit_author_address
'Peng-Jun Zhou'
;Fudan University
China
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            YNS42
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H54 O6, 2.25(H2 O)'
_chemical_formula_sum            'C40 H58.50 O8.25'
_chemical_formula_weight         671.36
_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 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9633(5)
_cell_length_b                   14.1368(6)
_cell_length_c                   43.3418(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7330.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      51.775
_cell_measurement_theta_min      2.861
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1657 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.6849.
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    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            84677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.960
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9242
_reflns_number_total             13910
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 3082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(18)
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13910
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+2.6694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1AA-H2SA_$1
 2.11 with sigma of 0.01
3. Others
 Fixed Sof: O3S(0.5) H3SA(0.5) H3SB(0.5) O4S(0.5) H4SA(0.5) H4SB(0.5) O5S(0.5)
 H5SA(0.5) H5SB(0.5)
4.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4(H4), O4S(H4SA,H4SB),
 O5S(H5SA,H5SB), O6S(H6SA,H6SB)
4.b Ternary CH refined with riding coordinates:
 C1B(H1BA), C2'A(H2'A), C3A(H3A), C5A(H5A), C7'A(H7'A), C9A(H9A), C13A(H13A),
 C2'(H2'), C3(H3), C5(H5), C7'(H7'), C9(H9), C13(H13), C15'(H15')
4.c Secondary CH2 refined with riding coordinates:
 C1A(H1AB,H1AC), C2A(H2AA,H2AB), C6'A(H6'C,H6'D), C6A(H6AB,H6AC), C7A(H7AA,
 H7AB), C11A(H11C,H11D), C12A(H12C,H12D), C14A(H14C,H14D), C17A(H17F,H17G),
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C6'(H6'A,H6'B), C7(H7A,H7B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B), C17(H17A,H17B)
4.d Aromatic/amide H refined with riding coordinates:
 C1'A(H1'A), C1F(H1F), C1'(H1'), C14'(H14')
4.e Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1H(H1HA,H1HB,H1HC), C1K(H1KA,H1KB,
 H1KC), C1L(H1LA,H1LB,H1LC), C18A(H18G,H18H,H18I), C19A(H19G,H19H,H19I),
 C20A(H20G,H20H,H20I), C16'(H16A,H16B,H16C), C17'(H17C,H17D,H17E), C18(H18A,
 H18B,H18C), C18'(H18D,H18E,H18F), C19(H19D,H19E,H19F), C19'(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1AA), O4A(H4A), O6A(H6AA), 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
O1 O 0.0510(7) 1.3012(5) 0.89534(11) 0.106(2) Uani 1 1 d . . . . .
H1 H 0.064763 1.356414 0.901401 0.159 Uiso 1 1 calc R U . . .
O1A O 0.5729(4) 1.0603(3) 0.64777(9) 0.0527(11) Uani 1 1 d . . . . .
H1AA H 0.616066 1.019494 0.640220 0.079 Uiso 1 1 calc DR U . . .
O2A O 0.6090(3) 1.0014(4) 0.83310(9) 0.0534(11) Uani 1 1 d . . . . .
O3A O 0.3519(4) 1.2417(4) 0.90248(11) 0.0648(13) Uani 1 1 d . . . . .
O4A O 0.7017(4) 1.0809(3) 0.95261(11) 0.0609(13) Uani 1 1 d . . . . .
H4A H 0.750757 1.093813 0.965818 0.091 Uiso 1 1 calc R U . . .
O5A O 0.7979(4) 0.9715(4) 0.99794(10) 0.0573(12) Uani 1 1 d . . . . .
O6A O 0.4224(3) 0.7340(3) 0.92890(9) 0.0466(10) Uani 1 1 d . . . . .
H6AA H 0.469663 0.692602 0.924089 0.070 Uiso 1 1 calc R U . . .
C1'A C 0.5665(5) 1.0885(5) 0.89830(14) 0.0489(15) Uani 1 1 d . . . . .
H1'A H 0.641106 1.110443 0.900455 0.059 Uiso 1 1 calc R U . . .
C1A C 0.4427(5) 0.9784(5) 0.72202(14) 0.0485(15) Uani 1 1 d . . . . .
H1AB H 0.501000 0.932662 0.728370 0.058 Uiso 1 1 calc R U . . .
H1AC H 0.369042 0.948664 0.725798 0.058 Uiso 1 1 calc R U . . .
C1B C 0.7457(5) 0.7734(6) 1.00502(14) 0.0553(18) Uani 1 1 d . . . . .
H1BA H 0.800621 0.811898 1.017075 0.066 Uiso 1 1 calc R U . . .
C1C C 0.6576(6) 0.7354(8) 1.02753(18) 0.082(3) Uani 1 1 d . . . . .
H1CA H 0.607056 0.692439 1.016576 0.123 Uiso 1 1 calc R U . . .
H1CB H 0.614719 0.788318 1.036093 0.123 Uiso 1 1 calc R U . . .
H1CC H 0.694774 0.701190 1.044306 0.123 Uiso 1 1 calc R U . . .
C1D C 0.9079(6) 0.9689(8) 0.98726(19) 0.082(3) Uani 1 1 d . . . . .
H1DA H 0.954906 1.008845 1.000420 0.123 Uiso 1 1 calc R U . . .
H1DB H 0.910495 0.992439 0.966004 0.123 Uiso 1 1 calc R U . . .
H1DC H 0.935453 0.903674 0.987859 0.123 Uiso 1 1 calc R U . . .
C1E C 0.7198(5) 0.9306(5) 0.97772(13) 0.0445(15) Uani 1 1 d . . . . .
C1F C 0.6057(5) 0.8011(5) 0.96187(13) 0.0471(15) Uani 1 1 d . . . . .
H1F H 0.582910 0.737026 0.963731 0.057 Uiso 1 1 calc R U . . .
C1G C 0.6721(5) 0.9895(5) 0.95531(14) 0.0475(15) Uani 1 1 d . . . . .
C1H C 0.2108(5) 1.0692(5) 0.90869(17) 0.0554(17) Uani 1 1 d . . . . .
H1HA H 0.200958 1.062560 0.886355 0.083 Uiso 1 1 calc R U . . .
H1HB H 0.172581 1.126561 0.915787 0.083 Uiso 1 1 calc R U . . .
H1HC H 0.179090 1.013964 0.919152 0.083 Uiso 1 1 calc R U . . .
C1I C 0.5299(5) 1.0118(5) 0.91316(13) 0.0419(14) Uani 1 1 d . . . . .
C1J C 0.6916(5) 0.8377(5) 0.98123(13) 0.0462(15) Uani 1 1 d . . . . .
C1K C 0.8084(7) 0.6943(6) 0.98952(18) 0.072(2) Uani 1 1 d . . . . .
H1KA H 0.757376 0.658855 0.976140 0.107 Uiso 1 1 calc R U . . .
H1KB H 0.839379 0.651846 1.005222 0.107 Uiso 1 1 calc R U . . .
H1KC H 0.869390 0.720667 0.977100 0.107 Uiso 1 1 calc R U . . .
C1L C 0.3516(6) 1.0962(5) 0.95084(15) 0.0586(18) Uani 1 1 d . . . . .
H1LA H 0.324362 1.041911 0.962702 0.088 Uiso 1 1 calc R U . . .
H1LB H 0.308769 1.152722 0.956500 0.088 Uiso 1 1 calc R U . . .
H1LC H 0.430891 1.106639 0.955422 0.088 Uiso 1 1 calc R U . . .
C2'A C 0.4824(5) 1.1389(5) 0.87774(13) 0.0446(14) Uani 1 1 d . . . . .
H2'A H 0.515033 1.196975 0.868148 0.054 Uiso 1 1 calc R U . . .
C2A C 0.4547(5) 0.9977(5) 0.68773(14) 0.0504(15) Uani 1 1 d . . . . .
H2AA H 0.392204 1.038175 0.680686 0.061 Uiso 1 1 calc R U . . .
H2AB H 0.451166 0.937305 0.676219 0.061 Uiso 1 1 calc R U . . .
C3'A C 0.3857(5) 1.1625(5) 0.89901(15) 0.0483(15) Uani 1 1 d . . . . .
C3A C 0.5658(5) 1.0470(5) 0.68094(14) 0.0474(15) Uani 1 1 d . . . . .
H3A H 0.627110 1.002759 0.687061 0.057 Uiso 1 1 calc R U . . .
C4'A C 0.3373(5) 1.0766(5) 0.91628(14) 0.0462(14) Uani 1 1 d . . . . .
C4A C 0.5840(5) 1.1403(5) 0.69856(13) 0.0440(14) Uani 1 1 d . . . . .
C5'A C 0.4062(5) 0.9885(4) 0.90546(13) 0.0413(13) Uani 1 1 d . . . . .
C5A C 0.5658(5) 1.1174(5) 0.73360(13) 0.0432(14) Uani 1 1 d . . . . .
H5A H 0.624003 1.068787 0.738395 0.052 Uiso 1 1 calc R U . . .
C6'A C 0.3675(5) 0.8960(5) 0.91993(13) 0.0422(14) Uani 1 1 d . . . . .
H6'C H 0.343456 0.907514 0.941457 0.051 Uiso 1 1 calc R U . . .
H6'D H 0.302618 0.871036 0.908303 0.051 Uiso 1 1 calc R U . . .
C6A C 0.5918(5) 1.1986(5) 0.75547(12) 0.0414(14) Uani 1 1 d . . . . .
H6AB H 0.659256 1.232648 0.748232 0.050 Uiso 1 1 calc R U . . .
H6AC H 0.528624 1.243843 0.755662 0.050 Uiso 1 1 calc R U . . .
C7'A C 0.4613(5) 0.8237(4) 0.91958(13) 0.0411(13) Uani 1 1 d . . . . .
H7'A H 0.490329 0.818522 0.898013 0.049 Uiso 1 1 calc R U . . .
C7A C 0.6114(5) 1.1612(5) 0.78774(14) 0.0460(15) Uani 1 1 d . . . . .
H7AA H 0.631436 1.214188 0.801609 0.055 Uiso 1 1 calc R U . . .
H7AB H 0.674671 1.116018 0.787485 0.055 Uiso 1 1 calc R U . . .
C8'A C 0.5558(5) 0.8597(5) 0.94029(12) 0.0424(14) Uani 1 1 d . . . . .
C8A C 0.5069(5) 1.1117(5) 0.79995(13) 0.0434(14) Uani 1 1 d . . . . .
C9'A C 0.5888(5) 0.9534(5) 0.93607(12) 0.0430(14) Uani 1 1 d . . . . .
C9A C 0.4641(4) 1.0355(5) 0.77653(13) 0.0424(14) Uani 1 1 d . . . . .
H9A H 0.523383 0.985676 0.776260 0.051 Uiso 1 1 calc R U . . .
C10A C 0.4527(4) 1.0682(4) 0.74234(13) 0.0398(13) Uani 1 1 d . . . . .
C11A C 0.3586(5) 0.9858(5) 0.79078(14) 0.0454(14) Uani 1 1 d . . . . .
H11C H 0.313479 0.959754 0.773612 0.054 Uiso 1 1 calc R U . . .
H11D H 0.384693 0.931548 0.803304 0.054 Uiso 1 1 calc R U . . .
C12A C 0.2806(5) 1.0470(5) 0.81121(14) 0.0469(15) Uani 1 1 d . . . . .
H12C H 0.228884 1.082861 0.797760 0.056 Uiso 1 1 calc R U . . .
H12D H 0.235053 1.004790 0.824423 0.056 Uiso 1 1 calc R U . . .
C13A C 0.3449(5) 1.1169(5) 0.83187(13) 0.0426(14) Uani 1 1 d . . . . .
H13A H 0.292503 1.155960 0.844545 0.051 Uiso 1 1 calc R U . . .
C14A C 0.4156(5) 1.1795(5) 0.81038(13) 0.0435(14) Uani 1 1 d . . . . .
H14C H 0.371098 1.202591 0.792665 0.052 Uiso 1 1 calc R U . . .
H14D H 0.447329 1.234296 0.821597 0.052 Uiso 1 1 calc R U . . .
C15A C 0.5304(5) 1.0538(5) 0.82958(13) 0.0444(14) Uani 1 1 d . . . . .
C16A C 0.4345(5) 1.0684(5) 0.85249(13) 0.0431(14) Uani 1 1 d . . . . .
C17A C 0.3989(5) 0.9786(5) 0.87002(13) 0.0430(14) Uani 1 1 d . . . . .
H17F H 0.447061 0.925383 0.863429 0.052 Uiso 1 1 calc R U . . .
H17G H 0.320981 0.962785 0.864298 0.052 Uiso 1 1 calc R U . . .
C18A C 0.7065(5) 1.1691(6) 0.69398(15) 0.060(2) Uani 1 1 d . . . . .
H18G H 0.718336 1.232618 0.702429 0.090 Uiso 1 1 calc R U . . .
H18H H 0.724247 1.169100 0.671909 0.090 Uiso 1 1 calc R U . . .
H18I H 0.755159 1.124008 0.704684 0.090 Uiso 1 1 calc R U . . .
C19A C 0.5106(5) 1.2208(5) 0.68611(14) 0.0496(15) Uani 1 1 d . . . . .
H19G H 0.433087 1.198948 0.684405 0.074 Uiso 1 1 calc R U . . .
H19H H 0.537709 1.240113 0.665719 0.074 Uiso 1 1 calc R U . . .
H19I H 0.514057 1.274840 0.700251 0.074 Uiso 1 1 calc R U . . .
C20A C 0.3480(5) 1.1290(5) 0.73709(14) 0.0460(15) Uani 1 1 d . . . . .
H20G H 0.286246 1.104265 0.749559 0.069 Uiso 1 1 calc R U . . .
H20H H 0.327365 1.127063 0.715219 0.069 Uiso 1 1 calc R U . . .
H20I H 0.363665 1.194462 0.743141 0.069 Uiso 1 1 calc R U . . .
O1S O 0.2407(4) 1.5001(5) 0.93949(12) 0.0843(17) Uani 1 1 d . . . . .
H1SA H 0.259105 1.518343 0.957471 0.127 Uiso 1 1 d R U . . .
H1SB H 0.239785 1.440693 0.942521 0.127 Uiso 1 1 d R U . . .
O2 O 0.0886(3) 1.1611(3) 0.71450(9) 0.0476(10) Uani 1 1 d . . . . .
O2S O 0.4181(4) 1.4369(4) 0.90382(12) 0.0697(14) Uani 1 1 d . . . . .
H2SA H 0.478835 1.465340 0.896690 0.104 Uiso 1 1 d R U . . .
H2SB H 0.407865 1.378940 0.899400 0.104 Uiso 1 1 d R U . . .
O3 O -0.0967(4) 1.4189(5) 0.63448(12) 0.0823(18) Uani 1 1 d . . . . .
O3S O 0.2264(6) 1.3117(5) 0.95330(17) 0.0397(17) Uani 0.5 1 d . . P . .
H3SA H 0.165760 1.271214 0.950305 0.060 Uiso 0.5 1 d R U P . .
H3SB H 0.229770 1.312894 0.973355 0.060 Uiso 0.5 1 d R U P . .
O4 O -0.0660(3) 1.0722(4) 0.59417(10) 0.0562(12) Uani 1 1 d . . . . .
H4 H -0.078781 1.038729 0.576262 0.084 Uiso 1 1 d R U . . .
O4S O 1.0236(7) 1.2171(7) 0.95846(18) 0.056(2) Uani 0.5 1 d . . P . .
H4SA H 1.060753 1.268892 0.961963 0.084 Uiso 0.5 1 d R U P . .
H4SB H 0.954643 1.231472 0.962813 0.084 Uiso 0.5 1 d R U P . .
O5 O 0.0095(4) 0.9389(4) 0.55506(10) 0.0567(12) Uani 1 1 d . . . . .
O5S O 0.8229(8) 1.1874(6) 0.98910(19) 0.052(2) Uani 0.5 1 d . . P . .
H5SA H 0.771977 1.172165 1.002521 0.078 Uiso 0.5 1 d R U P . .
H5SB H 0.879257 1.150805 0.993441 0.078 Uiso 0.5 1 d R U P . .
O6 O 0.4265(3) 1.1550(3) 0.61219(10) 0.0506(11) Uani 1 1 d . . . . .
H6 H 0.462853 1.124657 0.625486 0.076 Uiso 1 1 calc R U . . .
O6S O 0.2701(4) 0.6660(4) 0.88544(12) 0.0714(14) Uani 1 1 d . . . . .
H6SA H 0.256385 0.717958 0.895493 0.107 Uiso 1 1 d R U . . .
H6SB H 0.223265 0.625058 0.893013 0.107 Uiso 1 1 d R U . . .
C1 C 0.1768(6) 1.3539(6) 0.81669(17) 0.0616(19) Uani 1 1 d . . . . .
H1A H 0.228315 1.404716 0.809976 0.074 Uiso 1 1 calc R U . . .
H1B H 0.215498 1.292668 0.813717 0.074 Uiso 1 1 calc R U . . .
C1' C -0.0096(5) 1.1954(5) 0.64695(13) 0.0477(15) Uani 1 1 d . . . . .
H1' H -0.060514 1.143921 0.648089 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1504(7) 1.3670(7) 0.85157(18) 0.076(3) Uani 1 1 d . . . . .
H2A H 0.220693 1.362773 0.863554 0.092 Uiso 1 1 calc R U . . .
H2B H 0.118212 1.430686 0.854931 0.092 Uiso 1 1 calc R U . . .
C2' C -0.0301(5) 1.2862(5) 0.66346(13) 0.0483(16) Uani 1 1 d . . . . .
H2' H -0.104938 1.286690 0.673743 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0712(8) 1.2948(7) 0.86278(16) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.107488 1.232013 0.859172 0.087 Uiso 1 1 calc R U . . .
C3' C -0.0221(5) 1.3614(6) 0.63886(14) 0.0542(17) Uani 1 1 d . . . . .
C4 C -0.0415(6) 1.2925(5) 0.84524(15) 0.0570(17) Uani 1 1 d . . . . .
C4' C 0.0868(5) 1.3608(5) 0.62007(14) 0.0506(16) Uani 1 1 d . . . . .
C5 C -0.0113(5) 1.2832(5) 0.81016(13) 0.0475(15) Uani 1 1 d . . . . .
H5 H 0.029118 1.221438 0.808692 0.057 Uiso 1 1 calc R U . . .
C5' C 0.1569(5) 1.2776(5) 0.63373(13) 0.0436(14) Uani 1 1 d . . . . .
C6 C -0.1133(5) 1.2705(6) 0.78956(14) 0.0564(18) Uani 1 1 d . . . . .
H6A H -0.166830 1.226655 0.799503 0.068 Uiso 1 1 calc R U . . .
H6B H -0.150977 1.332127 0.786588 0.068 Uiso 1 1 calc R U . . .
C6' C 0.2729(5) 1.2658(5) 0.61806(13) 0.0429(14) Uani 1 1 d . . . . .
H6'A H 0.266873 1.280637 0.595797 0.051 Uiso 1 1 calc R U . . .
H6'B H 0.327159 1.310122 0.627432 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0777(5) 1.2311(5) 0.75866(14) 0.0516(16) Uani 1 1 d . . . . .
H7A H -0.043200 1.168160 0.761842 0.062 Uiso 1 1 calc R U . . .
H7B H -0.144756 1.222305 0.745591 0.062 Uiso 1 1 calc R U . . .
C7' C 0.3130(4) 1.1651(5) 0.62221(14) 0.0443(14) Uani 1 1 d . . . . .
H7' H 0.309252 1.149040 0.644661 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0044(5) 1.2939(5) 0.74187(13) 0.0438(14) Uani 1 1 d . . . . .
C8' C 0.2358(5) 1.0994(5) 0.60497(13) 0.0438(14) Uani 1 1 d . . . . .
C9 C 0.1049(5) 1.3180(4) 0.76323(13) 0.0409(13) Uani 1 1 d . . . . .
H9 H 0.142727 1.256024 0.767140 0.049 Uiso 1 1 calc R U . . .
C9' C 0.1200(5) 1.1147(5) 0.60942(13) 0.0434(14) Uani 1 1 d . . . . .
C10 C 0.0716(5) 1.3561(4) 0.79629(13) 0.0433(14) Uani 1 1 d . . . . .
C10' C 0.0850(5) 1.1905(5) 0.63036(13) 0.0434(14) Uani 1 1 d . . . . .
C11 C 0.1913(5) 1.3772(5) 0.74447(16) 0.0492(15) Uani 1 1 d . . . . .
H11A H 0.237335 1.413463 0.759321 0.059 Uiso 1 1 calc R U . . .
H11B H 0.241900 1.332548 0.733753 0.059 Uiso 1 1 calc R U . . .
C11' C 0.0478(5) 1.0590(5) 0.59197(14) 0.0465(15) Uani 1 1 d . . . . .
C12 C 0.1465(6) 1.4458(5) 0.72076(17) 0.0547(17) Uani 1 1 d . . . . .
H12A H 0.207134 1.462019 0.706133 0.066 Uiso 1 1 calc R U . . .
H12B H 0.123561 1.504769 0.731329 0.066 Uiso 1 1 calc R U . . .
C12' C 0.0888(5) 0.9917(5) 0.57102(13) 0.0473(15) Uani 1 1 d . . . . .
C13 C 0.0460(5) 1.4066(5) 0.70243(14) 0.0490(15) Uani 1 1 d . . . . .
H13 H 0.018008 1.453954 0.687131 0.059 Uiso 1 1 calc R U . . .
C13' C 0.2037(5) 0.9719(5) 0.56850(15) 0.0498(15) Uani 1 1 d . . . . .
C14 C -0.0457(5) 1.3819(5) 0.72658(13) 0.0483(16) Uani 1 1 d . . . . .
H14A H -0.056121 1.433829 0.741627 0.058 Uiso 1 1 calc R U . . .
H14B H -0.118034 1.367578 0.716533 0.058 Uiso 1 1 calc R U . . .
C14' C 0.2765(5) 1.0287(5) 0.58597(14) 0.0472(15) Uani 1 1 d . . . . .
H14' H 0.354887 1.018439 0.584707 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0575(4) 1.2417(5) 0.71409(12) 0.0386(13) Uani 1 1 d . . . . .
C15' C 0.2477(6) 0.8912(5) 0.54919(16) 0.0579(18) Uani 1 1 d . . . . .
H15' H 0.183587 0.862608 0.537670 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0668(4) 1.3099(5) 0.68701(13) 0.0425(14) Uani 1 1 d . . . . .
C16' C 0.2998(8) 0.8146(6) 0.5694(2) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.362840 0.841409 0.580948 0.120 Uiso 1 1 calc R U . . .
H16B H 0.326349 0.762591 0.556433 0.120 Uiso 1 1 calc R U . . .
H16C H 0.243686 0.790795 0.583967 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1769(5) 1.2962(5) 0.66866(14) 0.0449(14) Uani 1 1 d . . . . .
H17A H 0.218624 1.242182 0.677540 0.054 Uiso 1 1 calc R U . . .
H17B H 0.223724 1.353469 0.671009 0.054 Uiso 1 1 calc R U . . .
C17' C 0.3348(7) 0.9254(7) 0.52559(18) 0.074(2) Uani 1 1 d . . . . .
H17C H 0.306215 0.981488 0.514885 0.111 Uiso 1 1 calc R U . . .
H17D H 0.349177 0.875112 0.510540 0.111 Uiso 1 1 calc R U . . .
H17E H 0.404379 0.941425 0.536296 0.111 Uiso 1 1 calc R U . . .
C18 C -0.1033(10) 1.2026(7) 0.85517(19) 0.096(3) Uani 1 1 d . . . . .
H18A H -0.180270 1.204640 0.847425 0.144 Uiso 1 1 calc R U . . .
H18B H -0.104220 1.198612 0.877737 0.144 Uiso 1 1 calc R U . . .
H18C H -0.065096 1.147107 0.846681 0.144 Uiso 1 1 calc R U . . .
C18' C 0.1438(6) 1.4580(5) 0.62239(16) 0.0624(19) Uani 1 1 d . . . . .
H18D H 0.163752 1.470654 0.643924 0.094 Uiso 1 1 calc R U . . .
H18E H 0.092417 1.507092 0.615038 0.094 Uiso 1 1 calc R U . . .
H18F H 0.211529 1.458265 0.609673 0.094 Uiso 1 1 calc R U . . .
C19 C -0.1124(7) 1.3771(6) 0.85309(17) 0.068(2) Uani 1 1 d . . . . .
H19D H -0.066315 1.434402 0.852466 0.102 Uiso 1 1 calc R U . . .
H19E H -0.143668 1.369291 0.873831 0.102 Uiso 1 1 calc R U . . .
H19F H -0.173310 1.382686 0.838092 0.102 Uiso 1 1 calc R U . . .
C19' C 0.0539(6) 1.3434(6) 0.58634(14) 0.0603(19) Uani 1 1 d . . . . .
H19A H 0.121105 1.343704 0.573413 0.090 Uiso 1 1 calc R U . . .
H19B H 0.002918 1.393384 0.579460 0.090 Uiso 1 1 calc R U . . .
H19C H 0.016611 1.281876 0.584584 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0279(6) 1.4577(5) 0.79521(16) 0.0556(17) Uani 1 1 d . . . . .
H20A H 0.073556 1.494990 0.780905 0.083 Uiso 1 1 calc R U . . .
H20B H 0.032039 1.485691 0.815874 0.083 Uiso 1 1 calc R U . . .
H20C H -0.049959 1.457661 0.788170 0.083 Uiso 1 1 calc R U . . .
C20' C -0.0062(6) 0.9722(7) 0.52398(15) 0.070(2) Uani 1 1 d . . . . .
H20D H -0.029940 1.038549 0.524403 0.104 Uiso 1 1 calc R U . . .
H20E H -0.063704 0.933959 0.513786 0.104 Uiso 1 1 calc R U . . .
H20F H 0.064243 0.966788 0.512585 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C3 1.435(9) . ?
O1A H1AA 0.8400 . ?
O1A C3A 1.452(7) . ?
O2A C15A 1.206(7) . ?
O3A C3'A 1.201(8) . ?
O4A H4A 0.8400 . ?
O4A C1G 1.345(8) . ?
O5A C1D 1.395(8) . ?
O5A C1E 1.405(7) . ?
O6A H6AA 0.8400 . ?
O6A C7'A 1.411(7) . ?
C1'A H1'A 0.9500 . ?
C1'A C1I 1.334(9) . ?
C1'A C2'A 1.521(9) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A C2A 1.518(9) . ?
C1A C10A 1.549(9) . ?
C1B H1BA 1.0000 . ?
C1B C1C 1.533(10) . ?
C1B C1J 1.519(9) . ?
C1B C1K 1.505(10) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E C1G 1.401(9) . ?
C1E C1J 1.365(9) . ?
C1F H1F 0.9500 . ?
C1F C1J 1.423(9) . ?
C1F C8'A 1.385(9) . ?
C1G C9'A 1.396(8) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1H C4'A 1.551(9) . ?
C1I C5'A 1.552(8) . ?
C1I C9'A 1.471(8) . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C1L C4'A 1.533(9) . ?
C2'A H2'A 1.0000 . ?
C2'A C3'A 1.516(9) . ?
C2'A C16A 1.587(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.529(9) . ?
C3'A C4'A 1.539(10) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.539(9) . ?
C4'A C5'A 1.566(9) . ?
C4A C5A 1.568(8) . ?
C4A C18A 1.534(8) . ?
C4A C19A 1.537(9) . ?
C5'A C6'A 1.522(9) . ?
C5'A C17A 1.545(8) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.522(9) . ?
C5A C10A 1.568(8) . ?
C6'A H6'C 0.9900 . ?
C6'A H6'D 0.9900 . ?
C6'A C7'A 1.517(9) . ?
C6A H6AB 0.9900 . ?
C6A H6AC 0.9900 . ?
C6A C7A 1.514(8) . ?
C7'A H7'A 1.0000 . ?
C7'A C8'A 1.530(8) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.527(8) . ?
C8'A C9'A 1.395(9) . ?
C8A C9A 1.567(9) . ?
C8A C14A 1.522(9) . ?
C8A C15A 1.548(8) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.558(8) . ?
C9A C11A 1.571(8) . ?
C10A C20A 1.536(8) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.550(9) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.540(9) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.538(8) . ?
C13A C16A 1.555(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.531(8) . ?
C16A C17A 1.539(9) . ?
C17A H17F 0.9900 . ?
C17A H17G 0.9900 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8499 . ?
O2 C15 1.199(7) . ?
O2S H2SA 0.8860 . ?
O2S H2SB 0.8501 . ?
O3 C3' 1.221(8) . ?
O3S H3SA 0.9336 . ?
O3S H3SB 0.8701 . ?
O4 H4 0.9219 . ?
O4 C11' 1.377(7) . ?
O4S H4SA 0.8698 . ?
O4S H4SB 0.8699 . ?
O5 C12' 1.390(7) . ?
O5 C20' 1.439(8) . ?
O5S H5SA 0.8696 . ?
O5S H5SB 0.8698 . ?
O6 H6 0.8400 . ?
O6 C7' 1.433(7) . ?
O6S H6SA 0.8701 . ?
O6S H6SB 0.8699 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.555(11) . ?
C1 C10 1.538(9) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.490(10) . ?
C1' C10' 1.343(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.476(13) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.509(10) . ?
C2' C16 1.581(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.548(11) . ?
C3' C4' 1.536(9) . ?
C4 C5 1.568(9) . ?
C4 C18 1.533(12) . ?
C4 C19 1.505(11) . ?
C4' C5' 1.562(9) . ?
C4' C18' 1.537(11) . ?
C4' C19' 1.534(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.523(9) . ?
C5 C10 1.551(9) . ?
C5' C6' 1.554(8) . ?
C5' C10' 1.508(9) . ?
C5' C17 1.555(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(9) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.513(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(9) . ?
C7' H7' 1.0000 . ?
C7' C8' 1.508(9) . ?
C8 C9 1.556(8) . ?
C8 C14 1.531(9) . ?
C8 C15 1.549(8) . ?
C8' C9' 1.415(8) . ?
C8' C14' 1.383(9) . ?
C9 H9 1.0000 . ?
C9 C10 1.582(8) . ?
C9 C11 1.559(9) . ?
C9' C10' 1.466(9) . ?
C9' C11' 1.392(9) . ?
C10 C20 1.530(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(10) . ?
C11' C12' 1.404(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.545(10) . ?
C12' C13' 1.407(9) . ?
C13 H13 1.0000 . ?
C13 C14 1.555(8) . ?
C13 C16 1.541(9) . ?
C13' C14' 1.407(9) . ?
C13' C15' 1.511(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14' H14' 0.9500 . ?
C15 C16 1.523(9) . ?
C15' H15' 1.0000 . ?
C15' C16' 1.526(12) . ?
C15' C17' 1.538(10) . ?
C16 C17 1.550(8) . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17' H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C3A O1A H1AA 109.5 . . ?
C1G O4A H4A 109.5 . . ?
C1D O5A C1E 114.1(5) . . ?
C7'A O6A H6AA 109.5 . . ?
C1I C1'A H1'A 121.8 . . ?
C1I C1'A C2'A 116.5(5) . . ?
C2'A C1'A H1'A 121.8 . . ?
H1AB C1A H1AC 107.7 . . ?
C2A C1A H1AB 108.8 . . ?
C2A C1A H1AC 108.8 . . ?
C2A C1A C10A 113.7(5) . . ?
C10A C1A H1AB 108.8 . . ?
C10A C1A H1AC 108.8 . . ?
C1C C1B H1BA 108.0 . . ?
C1J C1B H1BA 108.0 . . ?
C1J C1B C1C 110.4(5) . . ?
C1K C1B H1BA 108.0 . . ?
C1K C1B C1C 111.5(7) . . ?
C1K C1B C1J 110.7(5) . . ?
C1B C1C H1CA 109.5 . . ?
C1B C1C H1CB 109.5 . . ?
C1B C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O5A C1D H1DA 109.5 . . ?
O5A C1D H1DB 109.5 . . ?
O5A C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1G C1E O5A 117.3(6) . . ?
C1J C1E O5A 119.4(6) . . ?
C1J C1E C1G 123.2(5) . . ?
C1J C1F H1F 120.2 . . ?
C8'A C1F H1F 120.2 . . ?
C8'A C1F C1J 119.5(6) . . ?
O4A C1G C1E 121.6(5) . . ?
O4A C1G C9'A 119.1(6) . . ?
C9'A C1G C1E 119.3(6) . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C4'A C1H H1HA 109.5 . . ?
C4'A C1H H1HB 109.5 . . ?
C4'A C1H H1HC 109.5 . . ?
C1'A C1I C5'A 112.4(5) . . ?
C1'A C1I C9'A 128.6(5) . . ?
C9'A C1I C5'A 118.8(5) . . ?
C1E C1J C1B 123.0(6) . . ?
C1E C1J C1F 117.5(6) . . ?
C1F C1J C1B 119.4(6) . . ?
C1B C1K H1KA 109.5 . . ?
C1B C1K H1KB 109.5 . . ?
C1B C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C4'A C1L H1LA 109.5 . . ?
C4'A C1L H1LB 109.5 . . ?
C4'A C1L H1LC 109.5 . . ?
C1'A C2'A H2'A 111.7 . . ?
C1'A C2'A C16A 110.4(5) . . ?
C3'A C2'A C1'A 104.6(5) . . ?
C3'A C2'A H2'A 111.7 . . ?
C3'A C2'A C16A 106.4(5) . . ?
C16A C2'A H2'A 111.7 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A C3A 110.7(5) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
O3A C3'A C2'A 122.6(6) . . ?
O3A C3'A C4'A 123.2(6) . . ?
C2'A C3'A C4'A 114.2(6) . . ?
O1A C3A C2A 107.5(5) . . ?
O1A C3A H3A 107.5 . . ?
O1A C3A C4A 111.9(5) . . ?
C2A C3A H3A 107.5 . . ?
C2A C3A C4A 114.7(5) . . ?
C4A C3A H3A 107.5 . . ?
C1H C4'A C5'A 113.4(5) . . ?
C1L C4'A C1H 109.2(5) . . ?
C1L C4'A C3'A 106.9(5) . . ?
C1L C4'A C5'A 112.2(5) . . ?
C3'A C4'A C1H 108.5(5) . . ?
C3'A C4'A C5'A 106.5(5) . . ?
C3A C4A C5A 106.5(5) . . ?
C18A C4A C3A 107.4(5) . . ?
C18A C4A C5A 108.3(5) . . ?
C18A C4A C19A 107.7(6) . . ?
C19A C4A C3A 112.3(5) . . ?
C19A C4A C5A 114.4(5) . . ?
C1I C5'A C4'A 105.6(5) . . ?
C6'A C5'A C1I 112.6(5) . . ?
C6'A C5'A C4'A 113.6(5) . . ?
C6'A C5'A C17A 108.3(5) . . ?
C17A C5'A C1I 106.7(4) . . ?
C17A C5'A C4'A 109.9(5) . . ?
C4A C5A H5A 104.3 . . ?
C6A C5A C4A 114.8(5) . . ?
C6A C5A H5A 104.3 . . ?
C6A C5A C10A 111.2(5) . . ?
C10A C5A C4A 116.5(5) . . ?
C10A C5A H5A 104.3 . . ?
C5'A C6'A H6'C 109.6 . . ?
C5'A C6'A H6'D 109.6 . . ?
H6'C C6'A H6'D 108.1 . . ?
C7'A C6'A C5'A 110.4(5) . . ?
C7'A C6'A H6'C 109.6 . . ?
C7'A C6'A H6'D 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
C5A C6A H6AC 109.6 . . ?
H6AB C6A H6AC 108.2 . . ?
C7A C6A C5A 110.1(5) . . ?
C7A C6A H6AB 109.6 . . ?
C7A C6A H6AC 109.6 . . ?
O6A C7'A C6'A 111.0(5) . . ?
O6A C7'A H7'A 108.4 . . ?
O6A C7'A C8'A 112.0(5) . . ?
C6'A C7'A H7'A 108.4 . . ?
C6'A C7'A C8'A 108.5(5) . . ?
C8'A C7'A H7'A 108.4 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A C8A 110.7(5) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C1F C8'A C7'A 121.1(6) . . ?
C1F C8'A C9'A 122.3(5) . . ?
C9'A C8'A C7'A 116.6(5) . . ?
C7A C8A C9A 111.0(5) . . ?
C7A C8A C15A 112.4(5) . . ?
C14A C8A C7A 113.7(5) . . ?
C14A C8A C9A 113.0(5) . . ?
C14A C8A C15A 102.5(5) . . ?
C15A C8A C9A 103.5(5) . . ?
C1G C9'A C1I 122.7(6) . . ?
C8'A C9'A C1G 118.1(6) . . ?
C8'A C9'A C1I 119.1(5) . . ?
C8A C9A H9A 105.0 . . ?
C8A C9A C11A 108.4(5) . . ?
C10A C9A C8A 116.2(5) . . ?
C10A C9A H9A 105.0 . . ?
C10A C9A C11A 115.9(4) . . ?
C11A C9A H9A 105.0 . . ?
C1A C10A C5A 107.0(5) . . ?
C1A C10A C9A 107.7(5) . . ?
C9A C10A C5A 106.6(4) . . ?
C20A C10A C1A 108.1(5) . . ?
C20A C10A C5A 114.8(5) . . ?
C20A C10A C9A 112.2(5) . . ?
C9A C11A H11C 108.0 . . ?
C9A C11A H11D 108.0 . . ?
H11C C11A H11D 107.2 . . ?
C12A C11A C9A 117.3(5) . . ?
C12A C11A H11C 108.0 . . ?
C12A C11A H11D 108.0 . . ?
C11A C12A H12C 109.0 . . ?
C11A C12A H12D 109.0 . . ?
H12C C12A H12D 107.8 . . ?
C13A C12A C11A 112.9(5) . . ?
C13A C12A H12C 109.0 . . ?
C13A C12A H12D 109.0 . . ?
C12A C13A H13A 111.1 . . ?
C12A C13A C16A 113.3(5) . . ?
C14A C13A C12A 107.0(5) . . ?
C14A C13A H13A 111.1 . . ?
C14A C13A C16A 102.9(4) . . ?
C16A C13A H13A 111.1 . . ?
C8A C14A C13A 102.3(5) . . ?
C8A C14A H14C 111.3 . . ?
C8A C14A H14D 111.3 . . ?
C13A C14A H14C 111.3 . . ?
C13A C14A H14D 111.3 . . ?
H14C C14A H14D 109.2 . . ?
O2A C15A C8A 124.8(5) . . ?
O2A C15A C16A 125.7(5) . . ?
C16A C15A C8A 109.3(5) . . ?
C13A C16A C2'A 111.6(5) . . ?
C15A C16A C2'A 105.1(5) . . ?
C15A C16A C13A 101.7(4) . . ?
C15A C16A C17A 114.6(5) . . ?
C17A C16A C2'A 106.1(4) . . ?
C17A C16A C13A 117.2(5) . . ?
C5'A C17A H17F 108.8 . . ?
C5'A C17A H17G 108.8 . . ?
C16A C17A C5'A 113.6(5) . . ?
C16A C17A H17F 108.8 . . ?
C16A C17A H17G 108.8 . . ?
H17F C17A H17G 107.7 . . ?
C4A C18A H18G 109.5 . . ?
C4A C18A H18H 109.5 . . ?
C4A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C4A C19A H19G 109.5 . . ?
C4A C19A H19H 109.5 . . ?
C4A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C10A C20A H20G 109.5 . . ?
C10A C20A H20H 109.5 . . ?
C10A C20A H20I 109.5 . . ?
H20G C20A H20H 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
H1SA O1S H1SB 99.3 . . ?
H2SA O2S H2SB 118.5 . . ?
H3SA O3S H3SB 100.8 . . ?
C11' O4 H4 92.1 . . ?
H4SA O4S H4SB 104.5 . . ?
C12' O5 C20' 112.3(5) . . ?
H5SA O5S H5SB 104.6 . . ?
C7' O6 H6 109.5 . . ?
H6SA O6S H6SB 104.5 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C10 C1 C2 112.9(6) . . ?
C2' C1' H1' 122.0 . . ?
C10' C1' H1' 122.0 . . ?
C10' C1' C2' 116.1(6) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(7) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1' C2' H2' 111.5 . . ?
C1' C2' C3' 104.9(5) . . ?
C1' C2' C16 111.8(5) . . ?
C3' C2' H2' 111.5 . . ?
C3' C2' C16 105.1(5) . . ?
C16 C2' H2' 111.5 . . ?
O1 C3 C2 112.9(7) . . ?
O1 C3 H3 106.5 . . ?
O1 C3 C4 109.8(7) . . ?
C2 C3 H3 106.5 . . ?
C2 C3 C4 114.3(6) . . ?
C4 C3 H3 106.5 . . ?
O3 C3' C2' 122.1(6) . . ?
O3 C3' C4' 122.7(6) . . ?
C2' C3' C4' 115.2(5) . . ?
C3 C4 C5 106.1(6) . . ?
C18 C4 C3 107.4(7) . . ?
C18 C4 C5 108.3(6) . . ?
C19 C4 C3 111.3(6) . . ?
C19 C4 C5 114.6(6) . . ?
C19 C4 C18 108.8(7) . . ?
C3' C4' C5' 104.9(5) . . ?
C3' C4' C18' 109.7(6) . . ?
C18' C4' C5' 114.3(5) . . ?
C19' C4' C3' 106.8(5) . . ?
C19' C4' C5' 112.2(5) . . ?
C19' C4' C18' 108.7(6) . . ?
C4 C5 H5 104.3 . . ?
C6 C5 C4 113.2(5) . . ?
C6 C5 H5 104.3 . . ?
C6 C5 C10 111.3(5) . . ?
C10 C5 C4 117.8(5) . . ?
C10 C5 H5 104.3 . . ?
C6' C5' C4' 113.2(5) . . ?
C6' C5' C17 107.8(5) . . ?
C10' C5' C4' 105.8(5) . . ?
C10' C5' C6' 112.3(5) . . ?
C10' C5' C17 108.7(5) . . ?
C17 C5' C4' 108.9(5) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.7(5) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5' C6' H6'A 109.8 . . ?
C5' C6' H6'B 109.8 . . ?
H6'A C6' H6'B 108.2 . . ?
C7' C6' C5' 109.4(5) . . ?
C7' C6' H6'A 109.8 . . ?
C7' C6' H6'B 109.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.1(6) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O6 C7' C6' 111.0(5) . . ?
O6 C7' H7' 108.4 . . ?
O6 C7' C8' 111.7(5) . . ?
C6' C7' H7' 108.4 . . ?
C8' C7' C6' 109.0(5) . . ?
C8' C7' H7' 108.4 . . ?
C7 C8 C9 110.1(5) . . ?
C7 C8 C14 115.6(5) . . ?
C7 C8 C15 111.1(5) . . ?
C14 C8 C9 112.5(5) . . ?
C14 C8 C15 102.2(5) . . ?
C15 C8 C9 104.5(4) . . ?
C9' C8' C7' 116.0(5) . . ?
C14' C8' C7' 121.6(5) . . ?
C14' C8' C9' 122.4(6) . . ?
C8 C9 H9 105.0 . . ?
C8 C9 C10 114.7(5) . . ?
C8 C9 C11 108.6(5) . . ?
C10 C9 H9 105.0 . . ?
C11 C9 H9 105.0 . . ?
C11 C9 C10 117.2(5) . . ?
C8' C9' C10' 118.4(6) . . ?
C11' C9' C8' 116.6(6) . . ?
C11' C9' C10' 125.0(5) . . ?
C1 C10 C5 106.7(5) . . ?
C1 C10 C9 107.9(5) . . ?
C5 C10 C9 106.6(5) . . ?
C20 C10 C1 108.5(5) . . ?
C20 C10 C5 114.7(5) . . ?
C20 C10 C9 112.2(5) . . ?
C1' C10' C5' 112.8(6) . . ?
C1' C10' C9' 127.5(6) . . ?
C9' C10' C5' 119.6(5) . . ?
C9 C11 H11A 107.9 . . ?
C9 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 C9 117.7(5) . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
O4 C11' C9' 119.9(6) . . ?
O4 C11' C12' 118.8(5) . . ?
C9' C11' C12' 121.2(5) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.3(5) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
O5 C12' C11' 116.5(5) . . ?
O5 C12' C13' 121.4(6) . . ?
C11' C12' C13' 121.7(6) . . ?
C12 C13 H13 111.1 . . ?
C12 C13 C14 106.5(5) . . ?
C14 C13 H13 111.1 . . ?
C16 C13 C12 114.5(5) . . ?
C16 C13 H13 111.1 . . ?
C16 C13 C14 102.0(5) . . ?
C12' C13' C14' 116.8(6) . . ?
C12' C13' C15' 122.2(6) . . ?
C14' C13' C15' 120.9(6) . . ?
C8 C14 C13 101.4(5) . . ?
C8 C14 H14A 111.5 . . ?
C8 C14 H14B 111.5 . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
C8' C14' C13' 120.9(6) . . ?
C8' C14' H14' 119.5 . . ?
C13' C14' H14' 119.5 . . ?
O2 C15 C8 124.7(5) . . ?
O2 C15 C16 126.2(5) . . ?
C16 C15 C8 109.1(5) . . ?
C13' C15' H15' 108.3 . . ?
C13' C15' C16' 111.1(6) . . ?
C13' C15' C17' 111.5(6) . . ?
C16' C15' H15' 108.3 . . ?
C16' C15' C17' 109.2(7) . . ?
C17' C15' H15' 108.3 . . ?
C13 C16 C2' 110.4(5) . . ?
C13 C16 C17 118.1(5) . . ?
C15 C16 C2' 108.0(5) . . ?
C15 C16 C13 102.4(4) . . ?
C15 C16 C17 112.2(5) . . ?
C17 C16 C2' 105.4(4) . . ?
C15' C16' H16A 109.5 . . ?
C15' C16' H16B 109.5 . . ?
C15' C16' H16C 109.5 . . ?
H16A C16' H16B 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C5' C17 H17A 109.0 . . ?
C5' C17 H17B 109.0 . . ?
C16 C17 C5' 112.9(5) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C15' C17' H17C 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17C C17' H17D 109.5 . . ?
H17C C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4' C18' H18D 109.5 . . ?
C4' C18' H18E 109.5 . . ?
C4' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C4 C19 H19D 109.5 . . ?
C4 C19 H19E 109.5 . . ?
C4 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C4' C19' H19A 109.5 . . ?
C4' C19' H19B 109.5 . . ?
C4' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C20' H20D 109.5 . . ?
O5 C20' H20E 109.5 . . ?
O5 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 -178.7(6) . . . . ?
O1 C3 C4 C18 -63.1(8) . . . . ?
O1 C3 C4 C19 56.0(9) . . . . ?
O1A C3A C4A C5A 176.0(5) . . . . ?
O1A C3A C4A C18A -68.2(6) . . . . ?
O1A C3A C4A C19A 50.0(7) . . . . ?
O2A C15A C16A C2'A 80.0(8) . . . . ?
O2A C15A C16A C13A -163.5(6) . . . . ?
O2A C15A C16A C17A -36.0(8) . . . . ?
O3A C3'A C4'A C1H 58.6(8) . . . . ?
O3A C3'A C4'A C1L -59.0(8) . . . . ?
O3A C3'A C4'A C5'A -179.1(6) . . . . ?
O4A C1G C9'A C1I -1.1(9) . . . . ?
O4A C1G C9'A C8'A -177.0(5) . . . . ?
O5A C1E C1G O4A 1.7(9) . . . . ?
O5A C1E C1G C9'A -175.8(5) . . . . ?
O5A C1E C1J C1B -3.7(9) . . . . ?
O5A C1E C1J C1F 175.1(5) . . . . ?
O6A C7'A C8'A C1F 9.9(8) . . . . ?
O6A C7'A C8'A C9'A -170.6(5) . . . . ?
C1'A C1I C5'A C4'A -61.0(6) . . . . ?
C1'A C1I C5'A C6'A 174.5(5) . . . . ?
C1'A C1I C5'A C17A 55.8(7) . . . . ?
C1'A C1I C9'A C1G 28.1(10) . . . . ?
C1'A C1I C9'A C8'A -156.1(6) . . . . ?
C1'A C2'A C3'A O3A 123.6(7) . . . . ?
C1'A C2'A C3'A C4'A -54.9(7) . . . . ?
C1'A C2'A C16A C13A 177.9(5) . . . . ?
C1'A C2'A C16A C15A -72.7(6) . . . . ?
C1'A C2'A C16A C17A 49.1(6) . . . . ?
C1A C2A C3A O1A 178.1(5) . . . . ?
C1A C2A C3A C4A -56.7(7) . . . . ?
C1C C1B C1J C1E 119.7(8) . . . . ?
C1C C1B C1J C1F -59.1(8) . . . . ?
C1D O5A C1E C1G -88.7(8) . . . . ?
C1D O5A C1E C1J 93.2(8) . . . . ?
C1E C1G C9'A C1I 176.4(5) . . . . ?
C1E C1G C9'A C8'A 0.6(9) . . . . ?
C1F C8'A C9'A C1G -2.6(9) . . . . ?
C1F C8'A C9'A C1I -178.6(5) . . . . ?
C1G C1E C1J C1B 178.4(6) . . . . ?
C1G C1E C1J C1F -2.8(9) . . . . ?
C1H C4'A C5'A C1I 176.6(5) . . . . ?
C1H C4'A C5'A C6'A -59.6(7) . . . . ?
C1H C4'A C5'A C17A 61.9(7) . . . . ?
C1I C1'A C2'A C3'A 56.6(7) . . . . ?
C1I C1'A C2'A C16A -57.5(7) . . . . ?
C1I C5'A C6'A C7'A -36.7(6) . . . . ?
C1I C5'A C17A C16A -59.3(6) . . . . ?
C1J C1E C1G O4A 179.7(6) . . . . ?
C1J C1E C1G C9'A 2.2(9) . . . . ?
C1J C1F C8'A C7'A -178.5(5) . . . . ?
C1J C1F C8'A C9'A 2.0(9) . . . . ?
C1K C1B C1J C1E -116.4(7) . . . . ?
C1K C1B C1J C1F 64.8(8) . . . . ?
C1L C4'A C5'A C1I -59.2(6) . . . . ?
C1L C4'A C5'A C6'A 64.6(7) . . . . ?
C1L C4'A C5'A C17A -173.9(5) . . . . ?
C2'A C1'A C1I C5'A 1.3(8) . . . . ?
C2'A C1'A C1I C9'A -175.1(6) . . . . ?
C2'A C3'A C4'A C1H -122.9(6) . . . . ?
C2'A C3'A C4'A C1L 119.5(6) . . . . ?
C2'A C3'A C4'A C5'A -0.6(7) . . . . ?
C2'A C16A C17A C5'A 7.0(6) . . . . ?
C2A C1A C10A C5A -53.9(6) . . . . ?
C2A C1A C10A C9A -168.2(5) . . . . ?
C2A C1A C10A C20A 70.3(6) . . . . ?
C2A C3A C4A C5A 53.3(6) . . . . ?
C2A C3A C4A C18A 169.1(5) . . . . ?
C2A C3A C4A C19A -72.7(6) . . . . ?
C3'A C2'A C16A C13A 65.0(6) . . . . ?
C3'A C2'A C16A C15A 174.4(5) . . . . ?
C3'A C2'A C16A C17A -63.7(6) . . . . ?
C3'A C4'A C5'A C1I 57.4(6) . . . . ?
C3'A C4'A C5'A C6'A -178.8(5) . . . . ?
C3'A C4'A C5'A C17A -57.3(6) . . . . ?
C3A C4A C5A C6A 174.0(5) . . . . ?
C3A C4A C5A C10A -53.6(7) . . . . ?
C4'A C5'A C6'A C7'A -156.6(5) . . . . ?
C4'A C5'A C17A C16A 54.6(6) . . . . ?
C4A C5A C6A C7A -160.0(5) . . . . ?
C4A C5A C10A C1A 54.2(7) . . . . ?
C4A C5A C10A C9A 169.2(5) . . . . ?
C4A C5A C10A C20A -65.8(7) . . . . ?
C5'A C1I C9'A C1G -148.1(6) . . . . ?
C5'A C1I C9'A C8'A 27.7(8) . . . . ?
C5'A C6'A C7'A O6A -171.8(4) . . . . ?
C5'A C6'A C7'A C8'A 64.8(6) . . . . ?
C5A C6A C7A C8A -61.5(7) . . . . ?
C6'A C5'A C17A C16A 179.2(5) . . . . ?
C6'A C7'A C8'A C1F 132.7(6) . . . . ?
C6'A C7'A C8'A C9'A -47.7(7) . . . . ?
C6A C5A C10A C1A -171.8(5) . . . . ?
C6A C5A C10A C9A -56.7(6) . . . . ?
C6A C5A C10A C20A 68.2(6) . . . . ?
C6A C7A C8A C9A 52.2(7) . . . . ?
C6A C7A C8A C14A -76.5(7) . . . . ?
C6A C7A C8A C15A 167.6(5) . . . . ?
C7'A C8'A C9'A C1G 177.8(5) . . . . ?
C7'A C8'A C9'A C1I 1.8(8) . . . . ?
C7A C8A C9A C10A -48.8(7) . . . . ?
C7A C8A C9A C11A 178.7(5) . . . . ?
C7A C8A C14A C13A -159.5(5) . . . . ?
C7A C8A C15A O2A -45.7(9) . . . . ?
C7A C8A C15A C16A 138.2(5) . . . . ?
C8'A C1F C1J C1B 179.6(5) . . . . ?
C8'A C1F C1J C1E 0.7(9) . . . . ?
C8A C9A C10A C1A 164.2(5) . . . . ?
C8A C9A C10A C5A 49.6(6) . . . . ?
C8A C9A C10A C20A -76.9(6) . . . . ?
C8A C9A C11A C12A 33.7(7) . . . . ?
C8A C15A C16A C2'A -103.9(5) . . . . ?
C8A C15A C16A C13A 12.5(6) . . . . ?
C8A C15A C16A C17A 140.0(5) . . . . ?
C9'A C1I C5'A C4'A 115.8(6) . . . . ?
C9'A C1I C5'A C6'A -8.7(7) . . . . ?
C9'A C1I C5'A C17A -127.4(6) . . . . ?
C9A C8A C14A C13A 72.8(6) . . . . ?
C9A C8A C15A O2A 74.1(7) . . . . ?
C9A C8A C15A C16A -101.9(5) . . . . ?
C9A C11A C12A C13A -38.7(7) . . . . ?
C10A C1A C2A C3A 56.5(7) . . . . ?
C10A C5A C6A C7A 65.1(6) . . . . ?
C10A C9A C11A C12A -99.0(6) . . . . ?
C11A C9A C10A C1A -66.8(6) . . . . ?
C11A C9A C10A C5A 178.6(5) . . . . ?
C11A C9A C10A C20A 52.2(7) . . . . ?
C11A C12A C13A C14A 57.8(6) . . . . ?
C11A C12A C13A C16A -54.9(7) . . . . ?
C12A C13A C14A C8A -72.6(5) . . . . ?
C12A C13A C16A C2'A -169.2(5) . . . . ?
C12A C13A C16A C15A 79.2(6) . . . . ?
C12A C13A C16A C17A -46.6(7) . . . . ?
C13A C16A C17A C5'A -118.4(6) . . . . ?
C14A C8A C9A C10A 80.3(6) . . . . ?
C14A C8A C9A C11A -52.2(6) . . . . ?
C14A C8A C15A O2A -168.2(6) . . . . ?
C14A C8A C15A C16A 15.7(6) . . . . ?
C14A C13A C16A C2'A 75.7(6) . . . . ?
C14A C13A C16A C15A -35.9(6) . . . . ?
C14A C13A C16A C17A -161.8(5) . . . . ?
C15A C8A C9A C10A -169.6(5) . . . . ?
C15A C8A C9A C11A 57.9(6) . . . . ?
C15A C8A C14A C13A -37.9(5) . . . . ?
C15A C16A C17A C5'A 122.5(5) . . . . ?
C16A C2'A C3'A O3A -119.5(7) . . . . ?
C16A C2'A C3'A C4'A 62.0(6) . . . . ?
C16A C13A C14A C8A 47.0(6) . . . . ?
C17A C5'A C6'A C7'A 81.0(6) . . . . ?
C18A C4A C5A C6A 58.8(7) . . . . ?
C18A C4A C5A C10A -168.8(6) . . . . ?
C19A C4A C5A C6A -61.3(7) . . . . ?
C19A C4A C5A C10A 71.1(7) . . . . ?
O2 C15 C16 C2' 79.0(7) . . . . ?
O2 C15 C16 C13 -164.5(6) . . . . ?
O2 C15 C16 C17 -36.8(8) . . . . ?
O3 C3' C4' C5' 179.2(7) . . . . ?
O3 C3' C4' C18' 56.1(9) . . . . ?
O3 C3' C4' C19' -61.5(9) . . . . ?
O4 C11' C12' O5 -3.5(9) . . . . ?
O4 C11' C12' C13' -177.4(6) . . . . ?
O5 C12' C13' C14' -179.1(6) . . . . ?
O5 C12' C13' C15' -1.8(10) . . . . ?
O6 C7' C8' C9' -169.9(5) . . . . ?
O6 C7' C8' C14' 10.0(8) . . . . ?
C1 C2 C3 O1 176.1(6) . . . . ?
C1 C2 C3 C4 -57.6(9) . . . . ?
C1' C2' C3' O3 126.1(7) . . . . ?
C1' C2' C3' C4' -54.5(7) . . . . ?
C1' C2' C16 C13 177.1(5) . . . . ?
C1' C2' C16 C15 -71.6(6) . . . . ?
C1' C2' C16 C17 48.5(6) . . . . ?
C2 C1 C10 C5 -52.3(8) . . . . ?
C2 C1 C10 C9 -166.5(7) . . . . ?
C2 C1 C10 C20 71.7(8) . . . . ?
C2 C3 C4 C5 53.3(8) . . . . ?
C2 C3 C4 C18 168.9(7) . . . . ?
C2 C3 C4 C19 -72.0(8) . . . . ?
C2' C1' C10' C5' 4.2(7) . . . . ?
C2' C1' C10' C9' -172.9(5) . . . . ?
C2' C3' C4' C5' -0.2(8) . . . . ?
C2' C3' C4' C18' -123.4(6) . . . . ?
C2' C3' C4' C19' 119.1(6) . . . . ?
C2' C16 C17 C5' 7.3(7) . . . . ?
C3 C4 C5 C6 174.5(6) . . . . ?
C3 C4 C5 C10 -53.2(8) . . . . ?
C3' C2' C16 C13 63.8(6) . . . . ?
C3' C2' C16 C15 175.1(5) . . . . ?
C3' C2' C16 C17 -64.7(6) . . . . ?
C3' C4' C5' C6' -179.0(5) . . . . ?
C3' C4' C5' C10' 57.6(6) . . . . ?
C3' C4' C5' C17 -59.1(6) . . . . ?
C4 C5 C6 C7 -161.8(6) . . . . ?
C4 C5 C10 C1 53.8(7) . . . . ?
C4 C5 C10 C9 168.8(5) . . . . ?
C4 C5 C10 C20 -66.3(7) . . . . ?
C4' C5' C6' C7' -156.3(5) . . . . ?
C4' C5' C10' C1' -63.7(6) . . . . ?
C4' C5' C10' C9' 113.6(6) . . . . ?
C4' C5' C17 C16 56.4(7) . . . . ?
C5 C6 C7 C8 -59.4(8) . . . . ?
C5' C6' C7' O6 -171.3(5) . . . . ?
C5' C6' C7' C8' 65.3(6) . . . . ?
C6 C5 C10 C1 -173.1(6) . . . . ?
C6 C5 C10 C9 -58.0(6) . . . . ?
C6 C5 C10 C20 66.9(7) . . . . ?
C6 C7 C8 C9 52.5(8) . . . . ?
C6 C7 C8 C14 -76.4(7) . . . . ?
C6 C7 C8 C15 167.8(5) . . . . ?
C6' C5' C10' C1' 172.3(5) . . . . ?
C6' C5' C10' C9' -10.4(7) . . . . ?
C6' C5' C17 C16 179.6(5) . . . . ?
C6' C7' C8' C9' -46.9(7) . . . . ?
C6' C7' C8' C14' 133.0(6) . . . . ?
C7 C8 C9 C10 -50.4(7) . . . . ?
C7 C8 C9 C11 176.3(5) . . . . ?
C7 C8 C14 C13 -159.6(5) . . . . ?
C7 C8 C15 O2 -42.0(8) . . . . ?
C7 C8 C15 C16 139.8(5) . . . . ?
C7' C8' C9' C10' -0.9(8) . . . . ?
C7' C8' C9' C11' 175.6(5) . . . . ?
C7' C8' C14' C13' -175.9(6) . . . . ?
C8 C9 C10 C1 166.9(6) . . . . ?
C8 C9 C10 C5 52.6(6) . . . . ?
C8 C9 C10 C20 -73.7(7) . . . . ?
C8 C9 C11 C12 35.0(8) . . . . ?
C8 C15 C16 C2' -102.9(5) . . . . ?
C8 C15 C16 C13 13.7(6) . . . . ?
C8 C15 C16 C17 141.4(5) . . . . ?
C8' C9' C10' C1' -152.1(6) . . . . ?
C8' C9' C10' C5' 31.1(8) . . . . ?
C8' C9' C11' O4 -177.6(6) . . . . ?
C8' C9' C11' C12' -0.3(9) . . . . ?
C9 C8 C14 C13 72.7(6) . . . . ?
C9 C8 C15 O2 76.7(7) . . . . ?
C9 C8 C15 C16 -101.5(5) . . . . ?
C9 C11 C12 C13 -39.9(8) . . . . ?
C9' C8' C14' C13' 4.0(10) . . . . ?
C9' C11' C12' O5 179.2(6) . . . . ?
C9' C11' C12' C13' 5.3(10) . . . . ?
C10 C1 C2 C3 57.0(9) . . . . ?
C10 C5 C6 C7 62.8(8) . . . . ?
C10 C9 C11 C12 -97.0(7) . . . . ?
C10' C1' C2' C3' 54.1(7) . . . . ?
C10' C1' C2' C16 -59.3(7) . . . . ?
C10' C5' C6' C7' -36.5(6) . . . . ?
C10' C5' C17 C16 -58.4(7) . . . . ?
C10' C9' C11' O4 -1.3(9) . . . . ?
C10' C9' C11' C12' 176.0(6) . . . . ?
C11 C9 C10 C1 -63.9(7) . . . . ?
C11 C9 C10 C5 -178.2(5) . . . . ?
C11 C9 C10 C20 55.5(7) . . . . ?
C11 C12 C13 C14 58.2(7) . . . . ?
C11 C12 C13 C16 -53.6(7) . . . . ?
C11' C9' C10' C1' 31.7(10) . . . . ?
C11' C9' C10' C5' -145.1(6) . . . . ?
C11' C12' C13' C14' -5.5(10) . . . . ?
C11' C12' C13' C15' 171.8(6) . . . . ?
C12 C13 C14 C8 -71.9(6) . . . . ?
C12 C13 C16 C2' -168.2(5) . . . . ?
C12 C13 C16 C15 76.9(6) . . . . ?
C12 C13 C16 C17 -46.9(7) . . . . ?
C12' C13' C14' C8' 1.0(9) . . . . ?
C12' C13' C15' C16' -112.6(8) . . . . ?
C12' C13' C15' C17' 125.4(7) . . . . ?
C13 C16 C17 C5' -116.6(6) . . . . ?
C14 C8 C9 C10 80.2(6) . . . . ?
C14 C8 C9 C11 -53.1(6) . . . . ?
C14 C8 C15 O2 -165.9(6) . . . . ?
C14 C8 C15 C16 15.9(6) . . . . ?
C14 C13 C16 C2' 77.3(6) . . . . ?
C14 C13 C16 C15 -37.6(6) . . . . ?
C14 C13 C16 C17 -161.4(5) . . . . ?
C14' C8' C9' C10' 179.2(6) . . . . ?
C14' C8' C9' C11' -4.3(9) . . . . ?
C14' C13' C15' C16' 64.6(8) . . . . ?
C14' C13' C15' C17' -57.4(9) . . . . ?
C15 C8 C9 C10 -169.8(5) . . . . ?
C15 C8 C9 C11 56.9(6) . . . . ?
C15 C8 C14 C13 -38.7(6) . . . . ?
C15 C16 C17 C5' 124.6(6) . . . . ?
C15' C13' C14' C8' -176.4(6) . . . . ?
C16 C2' C3' O3 -115.9(7) . . . . ?
C16 C2' C3' C4' 63.6(7) . . . . ?
C16 C13 C14 C8 48.4(6) . . . . ?
C17 C5' C6' C7' 83.1(6) . . . . ?
C17 C5' C10' C1' 53.2(6) . . . . ?
C17 C5' C10' C9' -129.5(5) . . . . ?
C18 C4 C5 C6 59.4(9) . . . . ?
C18 C4 C5 C10 -168.2(7) . . . . ?
C18' C4' C5' C6' -58.8(7) . . . . ?
C18' C4' C5' C10' 177.8(5) . . . . ?
C18' C4' C5' C17 61.1(6) . . . . ?
C19 C4 C5 C6 -62.3(8) . . . . ?
C19 C4 C5 C10 70.1(8) . . . . ?
C19' C4' C5' C6' 65.4(7) . . . . ?
C19' C4' C5' C10' -57.9(6) . . . . ?
C19' C4' C5' C17 -174.6(5) . . . . ?
C20' O5 C12' C11' 101.7(7) . . . . ?
C20' O5 C12' C13' -84.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
