# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_2015030_0m
_database_code_depnum_ccdc_archive 'CCDC 1409988'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H80 O32'
_chemical_formula_weight         1385.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.6738(2)
_cell_length_b                   22.7931(5)
_cell_length_c                   30.9469(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6823.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74866
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         64.82
_reflns_number_total             11501
_reflns_number_gt                9572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0474P)²+3.2534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11501
_refine_ls_number_parameters     958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.2862(3) 0.47436(11) 1.01185(7) 0.0392(6) Uani 1 1 d . A 4
H112 H 0.3255 0.4581 1.0320 0.059 Uiso 1 1 calc R A 4
O6 O 0.5458(2) 0.44586(9) 0.92743(7) 0.0260(5) Uani 1 1 d . A 4
O5 O 0.3913(2) 0.44502(9) 0.86864(6) 0.0235(5) Uani 1 1 d . A 4
O1 O 0.4542(2) 0.31492(9) 0.80333(6) 0.0225(5) Uani 1 1 d . A 4
O10 O 0.7093(2) 0.27506(9) 0.67774(6) 0.0217(5) Uani 1 1 d . A 4
O13 O 1.0477(3) 0.30415(10) 0.53723(7) 0.0283(5) Uani 1 1 d . A 4
H105 H 1.108(4) 0.3268(17) 0.5484(12) 0.042 Uiso 1 1 d . B 4
O2 O 0.5603(3) 0.48794(9) 0.80291(7) 0.0288(5) Uani 1 1 d . A 4
O4 O 0.0768(3) 0.22104(10) 0.95078(7) 0.0352(6) Uani 1 1 d . A 4
O11 O 0.7815(2) 0.33022(9) 0.62002(6) 0.0216(5) Uani 1 1 d . A 4
O14 O 0.9884(3) 0.18823(10) 0.57023(7) 0.0264(5) Uani 1 1 d . A 4
H20 H 1.014(4) 0.1961(16) 0.5459(12) 0.040 Uiso 1 1 d . C 4
O15 O 0.8910(3) 0.18431(10) 0.65528(7) 0.0243(5) Uani 1 1 d . A 4
O12 O 0.7365(3) 0.38398(10) 0.53903(7) 0.0327(6) Uani 1 1 d . A 4
H25 H 0.752(4) 0.4083(17) 0.5151(13) 0.049 Uiso 1 1 d . D 4
O3 O 0.7216(3) 0.46831(10) 0.73768(8) 0.0371(7) Uani 1 1 d . A 4
O9 O 0.5244(2) 0.57231(10) 0.92210(7) 0.0264(5) Uani 1 1 d . A 4
H31 H 0.492(4) 0.6129(16) 0.9273(11) 0.040 Uiso 1 1 d . E 4
O8 O 0.2528(3) 0.57466(10) 0.95737(7) 0.0299(6) Uani 1 1 d . A 4
H32 H 0.189(4) 0.5840(17) 0.9382(12) 0.045 Uiso 1 1 d . F 4
O12A O 0.2305(3) 0.39326(12) 0.53949(8) 0.0361(6) Uani 1 1 d . G 4
H39 H 0.237(5) 0.3997(19) 0.5150(14) 0.054 Uiso 1 1 d . H 4
O11A O 0.3109(2) 0.32784(9) 0.61016(6) 0.0222(5) Uani 1 1 d . G 4
O10A O 0.2559(2) 0.26931(9) 0.66751(6) 0.0230(5) Uani 1 1 d . G 4
O5A O -0.0858(2) 0.44380(9) 0.85068(6) 0.0236(5) Uani 1 1 d . G 4
O6A O 0.0162(2) 0.45831(9) 0.91788(6) 0.0246(5) Uani 1 1 d . G 4
O7A O -0.2520(2) 0.54842(10) 0.96974(7) 0.0265(5) Uani 1 1 d . G 4
H40 H -0.329(4) 0.5528(16) 0.9506(12) 0.040 Uiso 1 1 d . I 4
O13A O 0.5381(3) 0.30824(10) 0.51608(7) 0.0272(5) Uani 1 1 d . G 4
H41 H 0.614(4) 0.3255(16) 0.5297(12) 0.041 Uiso 1 1 d . J 4
O3A O 0.2719(3) 0.46384(10) 0.72674(7) 0.0325(6) Uani 1 1 d . G 4
H42 H 0.223(4) 0.4820(16) 0.7545(12) 0.049 Uiso 1 1 d . K 4
O2A O 0.0958(3) 0.48527(9) 0.78797(7) 0.0314(6) Uani 1 1 d . G 4
O8A O -0.1869(2) 0.61778(9) 0.89356(7) 0.0253(5) Uani 1 1 d . G 4
H43 H -0.121(4) 0.6380(16) 0.9085(11) 0.038 Uiso 1 1 d . L 4
O9A O 0.0906(2) 0.57567(10) 0.88472(7) 0.0236(5) Uani 1 1 d . G 4
H45 H 0.083(4) 0.6136(16) 0.8726(11) 0.035 Uiso 1 1 d . M 4
O1A O -0.0059(2) 0.31225(9) 0.78942(6) 0.0226(5) Uani 1 1 d . G 4
O4A O -0.3968(3) 0.21065(11) 0.92782(8) 0.0435(7) Uani 1 1 d . G 4
O15A O 0.4288(2) 0.18029(9) 0.63599(7) 0.0240(5) Uani 1 1 d . G 4
H71 H 0.364(4) 0.1541(16) 0.6315(11) 0.036 Uiso 1 1 d . N 4
O14A O 0.4950(3) 0.18847(10) 0.54871(7) 0.0298(6) Uani 1 1 d . G 4
H72 H 0.528(4) 0.1957(16) 0.5228(13) 0.045 Uiso 1 1 d . O 4
C24 C 0.3853(4) 0.49047(14) 0.97996(9) 0.0263(8) Uani 1 1 d . A 4
H33 H 0.4551 0.5165 0.9926 0.032 Uiso 1 1 calc R A 4
C23 C 0.4540(4) 0.43397(14) 0.96334(10) 0.0259(7) Uani 1 1 d . A 4
H36 H 0.3825 0.4061 0.9542 0.031 Uiso 1 1 calc R A 4
C22 C 0.4916(4) 0.47824(14) 0.89292(9) 0.0239(7) Uani 1 1 d . A 4
H30 H 0.5676 0.4891 0.8736 0.029 Uiso 1 1 calc R A 4
C2 C 0.4441(3) 0.40881(13) 0.83675(9) 0.0210(7) Uani 1 1 d . A 4
C1 C 0.4072(3) 0.35129(14) 0.83582(9) 0.0208(7) Uani 1 1 d . A 4
C8 C 0.5427(3) 0.33515(13) 0.77189(9) 0.0208(7) Uani 1 1 d . A 4
C7 C 0.5847(3) 0.29426(13) 0.74094(9) 0.0203(7) Uani 1 1 d . A 4
C6 C 0.6747(3) 0.31595(14) 0.70930(9) 0.0221(7) Uani 1 1 d . A 4
C28 C 0.8223(3) 0.28704(14) 0.65007(9) 0.0215(7) Uani 1 1 d . A 4
H28 H 0.9033 0.2999 0.6666 0.026 Uiso 1 1 calc R A 4
C32 C 0.8518(3) 0.23006(13) 0.62621(9) 0.0211(7) Uani 1 1 d . A 4
H21 H 0.7689 0.2180 0.6103 0.025 Uiso 1 1 calc R A 4
C31 C 0.9679(3) 0.24076(13) 0.59460(9) 0.0223(7) Uani 1 1 d . A 4
H22 H 1.0526 0.2494 0.6108 0.027 Uiso 1 1 calc R A 4
C30 C 0.9348(3) 0.29284(13) 0.56546(9) 0.0225(7) Uani 1 1 d . A 4
H23 H 0.8547 0.2823 0.5477 0.027 Uiso 1 1 calc R A 4
C27 C 0.5435(4) 0.40607(16) 0.99762(10) 0.0359(9) Uani 1 1 d . A 4
H2 H 0.5838 0.3707 0.9864 0.054 Uiso 1 1 calc R A 4
H38 H 0.4881 0.3969 1.0225 0.054 Uiso 1 1 calc R A 4
H37 H 0.6156 0.4328 1.0058 0.054 Uiso 1 1 calc R A 4
C3 C 0.5316(4) 0.43402(14) 0.80382(9) 0.0248(7) Uani 1 1 d . A 4
C9 C 0.5841(3) 0.39390(13) 0.77172(9) 0.0219(7) Uani 1 1 d . A 4
C10 C 0.3203(3) 0.31868(14) 0.86624(9) 0.0229(7) Uani 1 1 d . A 4
C15 C 0.2218(3) 0.34691(15) 0.89187(9) 0.0241(7) Uani 1 1 d . A 4
H10 H 0.2112 0.3873 0.8896 0.029 Uiso 1 1 calc R A 4
C14 C 0.1397(3) 0.31621(14) 0.92057(9) 0.0249(7) Uani 1 1 d . A 4
H9 H 0.0753 0.3359 0.9375 0.030 Uiso 1 1 calc R A 4
C13 C 0.1537(4) 0.25577(15) 0.92405(10) 0.0275(8) Uani 1 1 d . A 4
C21 C -0.0259(4) 0.24962(16) 0.97701(11) 0.0368(9) Uani 1 1 d . A 4
H6 H 0.0188 0.2755 0.9971 0.055 Uiso 1 1 calc R A 4
H5 H -0.0779 0.2206 0.9926 0.055 Uiso 1 1 calc R A 4
H4 H -0.0870 0.2718 0.9588 0.055 Uiso 1 1 calc R A 4
C12 C 0.2513(4) 0.22698(16) 0.89891(10) 0.0324(8) Uani 1 1 d . A 4
H8 H 0.2620 0.1866 0.9015 0.039 Uiso 1 1 calc R A 4
C11 C 0.3325(4) 0.25765(14) 0.87025(10) 0.0265(8) Uani 1 1 d . A 4
H7 H 0.3963 0.2376 0.8533 0.032 Uiso 1 1 calc R A 4
C16 C 0.5467(3) 0.22986(13) 0.74277(9) 0.0212(7) Uani 1 1 d . A 4
H19 H 0.4655 0.2248 0.7608 0.025 Uiso 1 1 calc R A 4
H11 H 0.5246 0.2160 0.7139 0.025 Uiso 1 1 calc R A 4
C17 C 0.6644(4) 0.19433(14) 0.76091(10) 0.0265(7) Uani 1 1 d . A 4
H18 H 0.7114 0.2112 0.7840 0.032 Uiso 1 1 calc R A 4
C18 C 0.7104(4) 0.14170(14) 0.74819(10) 0.0253(7) Uani 1 1 d . A 4
C20 C 0.8284(4) 0.11286(16) 0.77164(12) 0.0391(9) Uani 1 1 d . A 4
H14 H 0.8680 0.1401 0.7918 0.059 Uiso 1 1 calc R A 4
H12 H 0.8975 0.1010 0.7512 0.059 Uiso 1 1 calc R A 4
H13 H 0.7950 0.0791 0.7869 0.059 Uiso 1 1 calc R A 4
C19 C 0.6483(4) 0.10626(15) 0.71223(10) 0.0309(8) Uani 1 1 d . A 4
H15 H 0.5931 0.0753 0.7242 0.046 Uiso 1 1 calc R A 4
H17 H 0.7208 0.0898 0.6949 0.046 Uiso 1 1 calc R A 4
H16 H 0.5913 0.1311 0.6946 0.046 Uiso 1 1 calc R A 4
C29 C 0.8958(4) 0.34594(14) 0.59245(9) 0.0243(7) Uani 1 1 d . A 4
H24 H 0.9748 0.3570 0.6105 0.029 Uiso 1 1 calc R A 4
C33 C 0.8512(4) 0.39875(14) 0.56599(10) 0.0268(8) Uani 1 1 d . A 4
H26 H 0.8254 0.4306 0.5852 0.032 Uiso 1 1 calc R A 4
H27 H 0.9277 0.4120 0.5482 0.032 Uiso 1 1 calc R A 4
C5 C 0.7210(4) 0.37326(13) 0.70802(10) 0.0249(7) Uani 1 1 d . A 4
H29 H 0.7815 0.3855 0.6865 0.030 Uiso 1 1 calc R A 4
C4 C 0.6761(4) 0.41198(14) 0.73928(10) 0.0275(8) Uani 1 1 d . A 4
C26 C 0.4176(3) 0.53404(14) 0.90727(9) 0.0226(7) Uani 1 1 d . A 4
H35 H 0.3700 0.5518 0.8826 0.027 Uiso 1 1 calc R A 4
C25 C 0.3144(3) 0.52042(14) 0.94263(9) 0.0241(7) Uani 1 1 d . A 4
H34 H 0.2421 0.4947 0.9311 0.029 Uiso 1 1 calc R A 4
C33A C 0.3628(4) 0.40129(15) 0.55879(10) 0.0319(8) Uani 1 1 d . G 4
H76 H 0.3570 0.4317 0.5806 0.038 Uiso 1 1 calc R G 4
H75 H 0.4282 0.4140 0.5370 0.038 Uiso 1 1 calc R G 4
C29A C 0.4138(4) 0.34498(13) 0.57934(9) 0.0224(7) Uani 1 1 d . G 4
H77 H 0.5002 0.3532 0.5947 0.027 Uiso 1 1 calc R G 4
C28A C 0.3601(3) 0.28225(13) 0.63721(9) 0.0204(7) Uani 1 1 d . G 4
H70 H 0.4462 0.2937 0.6516 0.025 Uiso 1 1 calc R G 4
C6A C 0.2227(3) 0.31043(14) 0.69836(9) 0.0221(7) Uani 1 1 d . G 4
C7A C 0.1308(3) 0.29019(13) 0.72973(9) 0.0211(7) Uani 1 1 d . G 4
C8A C 0.0854(3) 0.33187(13) 0.75942(9) 0.0208(7) Uani 1 1 d . G 4
C9A C 0.1268(4) 0.39060(13) 0.75879(9) 0.0240(7) Uani 1 1 d . G 4
C3A C 0.0661(4) 0.43130(14) 0.78903(10) 0.0244(7) Uani 1 1 d . G 4
C2A C -0.0269(4) 0.40644(14) 0.82059(9) 0.0239(7) Uani 1 1 d . G 4
C22A C 0.0134(4) 0.47811(13) 0.87495(9) 0.0236(7) Uani 1 1 d . G 4
H52 H 0.1051 0.4724 0.8622 0.028 Uiso 1 1 calc R G 4
C23A C -0.1042(4) 0.47085(14) 0.94388(9) 0.0242(7) Uani 1 1 d . G 4
H48 H -0.1841 0.4497 0.9321 0.029 Uiso 1 1 calc R G 4
C24A C -0.1333(3) 0.53648(14) 0.94331(9) 0.0227(7) Uani 1 1 d . G 4
H47 H -0.0535 0.5570 0.9555 0.027 Uiso 1 1 calc R G 4
C30A C 0.4380(3) 0.29401(13) 0.54824(9) 0.0216(7) Uani 1 1 d . G 4
H78 H 0.3504 0.2848 0.5338 0.026 Uiso 1 1 calc R G 4
C5A C 0.2719(4) 0.36805(14) 0.69727(10) 0.0260(7) Uani 1 1 d . G 4
H69 H 0.3355 0.3797 0.6764 0.031 Uiso 1 1 calc R G 4
C4A C 0.2240(4) 0.40754(14) 0.72781(9) 0.0250(7) Uani 1 1 d . G 4
C25A C -0.1541(3) 0.55719(13) 0.89701(9) 0.0217(7) Uani 1 1 d . G 4
H44 H -0.2318 0.5350 0.8849 0.026 Uiso 1 1 calc R G 4
C26A C -0.0262(3) 0.54206(13) 0.87061(10) 0.0216(7) Uani 1 1 d . G 4
H46 H -0.0443 0.5508 0.8401 0.026 Uiso 1 1 calc R G 4
C27A C -0.0713(4) 0.44764(16) 0.98817(10) 0.0327(8) Uani 1 1 d . G 4
H51 H -0.0661 0.4056 0.9872 0.049 Uiso 1 1 calc R G 4
H49 H -0.1425 0.4593 1.0080 0.049 Uiso 1 1 calc R G 4
H50 H 0.0158 0.4632 0.9976 0.049 Uiso 1 1 calc R G 4
C1A C -0.0579(3) 0.34827(14) 0.82080(9) 0.0216(7) Uani 1 1 d . G 4
C16A C 0.0865(3) 0.22689(13) 0.73347(9) 0.0229(7) Uani 1 1 d . G 4
H1A H -0.0108 0.2253 0.7410 0.027 Uiso 1 1 calc R G 4
H53 H 0.0978 0.2078 0.7057 0.027 Uiso 1 1 calc R G 4
C17A C 0.1683(3) 0.19438(14) 0.76679(10) 0.0241(7) Uani 1 1 d . G 4
H55 H 0.1765 0.2123 0.7937 0.029 Uiso 1 1 calc R G 4
C18A C 0.2305(4) 0.14278(14) 0.76231(10) 0.0260(7) Uani 1 1 d . G 4
C19A C 0.2253(4) 0.10640(15) 0.72191(10) 0.0331(8) Uani 1 1 d . G 4
H57 H 0.1664 0.0731 0.7265 0.050 Uiso 1 1 calc R G 4
H58 H 0.3168 0.0932 0.7148 0.050 Uiso 1 1 calc R G 4
H56 H 0.1895 0.1296 0.6986 0.050 Uiso 1 1 calc R G 4
C20A C 0.3113(4) 0.11529(15) 0.79881(11) 0.0378(9) Uani 1 1 d . G 4
H60 H 0.3060 0.1400 0.8239 0.057 Uiso 1 1 calc R G 4
H61 H 0.4061 0.1109 0.7903 0.057 Uiso 1 1 calc R G 4
H59 H 0.2730 0.0775 0.8055 0.057 Uiso 1 1 calc R G 4
C10A C -0.1435(3) 0.31381(14) 0.85046(9) 0.0216(7) Uani 1 1 d . G 4
C15A C -0.2518(4) 0.33796(15) 0.87516(9) 0.0251(7) Uani 1 1 d . G 4
H68 H -0.2689 0.3781 0.8741 0.030 Uiso 1 1 calc R G 4
C14A C -0.3319(4) 0.30259(15) 0.90066(10) 0.0278(8) Uani 1 1 d . G 4
H67 H -0.4024 0.3190 0.9171 0.033 Uiso 1 1 calc R G 4
C13A C -0.3092(4) 0.24234(16) 0.90223(10) 0.0310(8) Uani 1 1 d . G 4
C21A C -0.3814(6) 0.14780(18) 0.92729(16) 0.0762(18) Uani 1 1 d . G 4
H63 H -0.3863 0.1339 0.8980 0.114 Uiso 1 1 calc R G 4
H62 H -0.4541 0.1302 0.9440 0.114 Uiso 1 1 calc R G 4
H64 H -0.2936 0.1374 0.9395 0.114 Uiso 1 1 calc R G 4
C12A C -0.2016(4) 0.21771(15) 0.87878(10) 0.0287(8) Uani 1 1 d . G 4
H66 H -0.1842 0.1776 0.8802 0.034 Uiso 1 1 calc R G 4
C11A C -0.1202(4) 0.25383(14) 0.85317(10) 0.0255(7) Uani 1 1 d . G 4
H65 H -0.0481 0.2374 0.8374 0.031 Uiso 1 1 calc R G 4
C32A C 0.3806(3) 0.22728(13) 0.61002(9) 0.0197(7) Uani 1 1 d . G 4
H74 H 0.2919 0.2162 0.5971 0.024 Uiso 1 1 calc R G 4
C31A C 0.4831(4) 0.24055(13) 0.57428(9) 0.0216(7) Uani 1 1 d . G 4
H73 H 0.5732 0.2489 0.5874 0.026 Uiso 1 1 calc R G 4
O1S O 0.980(3) 0.5039(6) 0.1376(6) 0.286(16) Uani 0.547(15) 1 d P P 1
O2S O 0.4559(19) 0.4768(8) 0.1203(6) 0.322(12) Uani 0.598(12) 1 d P Q 1
H101 H 0.668(5) 0.487(2) 0.7586(15) 0.076(16) Uiso 1 1 d . . .
H102 H 0.835(4) 0.1823(16) 0.6718(11) 0.028(11) Uiso 1 1 d . . .
O1SA O 1.1315(9) 0.4907(3) 0.1473(2) 0.057(3) Uani 0.453(15) 1 d P P 2
O2SA O 0.3417(10) 0.4585(4) 0.0977(2) 0.059(4) Uani 0.402(12) 1 d P Q 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C24 1.424(4) . ?
O7 H112 0.8200 . ?
O6 C22 1.400(4) . ?
O6 C23 1.448(4) . ?
O5 C2 1.384(3) . ?
O5 C22 1.442(4) . ?
O1 C8 1.375(4) . ?
O1 C1 1.380(3) . ?
O10 C6 1.391(4) . ?
O10 C28 1.416(4) . ?
O13 C30 1.423(4) . ?
O13 H105 0.85(4) . ?
O2 C3 1.260(4) . ?
O4 C13 1.365(4) . ?
O4 C21 1.439(4) . ?
O11 C28 1.411(4) . ?
O11 C29 1.442(4) . ?
O14 C31 1.429(4) . ?
O14 H20 0.81(4) . ?
O15 C32 1.428(4) . ?
O15 H102 0.74(4) . ?
O12 C33 1.428(4) . ?
O12 H25 0.94(4) . ?
O3 C4 1.358(4) . ?
O3 H101 0.93(5) . ?
O9 C26 1.428(4) . ?
O9 H31 0.99(4) . ?
O8 C25 1.447(4) . ?
O8 H32 0.88(4) . ?
O12A C33A 1.424(4) . ?
O12A H39 0.77(4) . ?
O11A C28A 1.417(3) . ?
O11A C29A 1.434(4) . ?
O10A C6A 1.376(3) . ?
O10A C28A 1.408(4) . ?
O5A C2A 1.384(4) . ?
O5A C22A 1.447(4) . ?
O6A C22A 1.403(3) . ?
O6A C23A 1.444(4) . ?
O7A C24A 1.435(4) . ?
O7A H40 0.95(4) . ?
O13A C30A 1.426(4) . ?
O13A H41 0.93(4) . ?
O3A C4A 1.365(4) . ?
O3A H42 1.06(4) . ?
O2A C3A 1.264(4) . ?
O8A C25A 1.421(4) . ?
O8A H43 0.91(4) . ?
O9A C26A 1.434(4) . ?
O9A H45 0.95(4) . ?
O1A C8A 1.357(4) . ?
O1A C1A 1.368(3) . ?
O4A C13A 1.366(4) . ?
O4A C21A 1.440(5) . ?
O15A C32A 1.418(4) . ?
O15A H71 0.88(4) . ?
O14A C31A 1.431(4) . ?
O14A H72 0.88(4) . ?
C24 C25 1.507(4) . ?
C24 C23 1.538(4) . ?
C24 H33 0.9800 . ?
C23 C27 1.510(4) . ?
C23 H36 0.9800 . ?
C22 C26 1.525(4) . ?
C22 H30 0.9800 . ?
C2 C1 1.359(4) . ?
C2 C3 1.445(4) . ?
C1 C10 1.465(4) . ?
C8 C7 1.397(4) . ?
C8 C9 1.398(4) . ?
C7 C6 1.400(4) . ?
C7 C16 1.514(4) . ?
C6 C5 1.381(4) . ?
C28 C32 1.521(4) . ?
C28 H28 0.9800 . ?
C32 C31 1.509(4) . ?
C32 H21 0.9800 . ?
C31 C30 1.525(4) . ?
C31 H22 0.9800 . ?
C30 C29 1.518(4) . ?
C30 H23 0.9800 . ?
C27 H2 0.9600 . ?
C27 H38 0.9600 . ?
C27 H37 0.9600 . ?
C3 C9 1.442(4) . ?
C9 C4 1.403(4) . ?
C10 C15 1.397(4) . ?
C10 C11 1.401(4) . ?
C15 C14 1.382(4) . ?
C15 H10 0.9300 . ?
C14 C13 1.388(5) . ?
C14 H9 0.9300 . ?
C13 C12 1.388(5) . ?
C21 H6 0.9600 . ?
C21 H5 0.9600 . ?
C21 H4 0.9600 . ?
C12 C11 1.375(5) . ?
C12 H8 0.9300 . ?
C11 H7 0.9300 . ?
C16 C17 1.506(4) . ?
C16 H19 0.9700 . ?
C16 H11 0.9700 . ?
C17 C18 1.338(4) . ?
C17 H18 0.9300 . ?
C18 C19 1.501(4) . ?
C18 C20 1.504(5) . ?
C20 H14 0.9600 . ?
C20 H12 0.9600 . ?
C20 H13 0.9600 . ?
C19 H15 0.9600 . ?
C19 H17 0.9600 . ?
C19 H16 0.9600 . ?
C29 C33 1.518(4) . ?
C29 H24 0.9800 . ?
C33 H26 0.9700 . ?
C33 H27 0.9700 . ?
C5 C4 1.380(4) . ?
C5 H29 0.9300 . ?
C26 C25 1.513(4) . ?
C26 H35 0.9800 . ?
C25 H34 0.9800 . ?
C33A C29A 1.515(4) . ?
C33A H76 0.9700 . ?
C33A H75 0.9700 . ?
C29A C30A 1.527(4) . ?
C29A H77 0.9800 . ?
C28A C32A 1.522(4) . ?
C28A H70 0.9800 . ?
C6A C7A 1.395(4) . ?
C6A C5A 1.397(4) . ?
C7A C8A 1.393(4) . ?
C7A C16A 1.510(4) . ?
C8A C9A 1.397(4) . ?
C9A C4A 1.397(4) . ?
C9A C3A 1.443(4) . ?
C3A C2A 1.444(4) . ?
C2A C1A 1.359(4) . ?
C22A C26A 1.513(4) . ?
C22A H52 0.9800 . ?
C23A C27A 1.503(4) . ?
C23A C24A 1.522(4) . ?
C23A H48 0.9800 . ?
C24A C25A 1.522(4) . ?
C24A H47 0.9800 . ?
C30A C31A 1.525(4) . ?
C30A H78 0.9800 . ?
C5A C4A 1.385(4) . ?
C5A H69 0.9300 . ?
C25A C26A 1.522(4) . ?
C25A H44 0.9800 . ?
C26A H46 0.9800 . ?
C27A H51 0.9600 . ?
C27A H49 0.9600 . ?
C27A H50 0.9600 . ?
C1A C10A 1.464(4) . ?
C16A C17A 1.496(4) . ?
C16A H1A 0.9700 . ?
C16A H53 0.9700 . ?
C17A C18A 1.328(4) . ?
C17A H55 0.9300 . ?
C18A C19A 1.501(4) . ?
C18A C20A 1.510(5) . ?
C19A H57 0.9600 . ?
C19A H58 0.9600 . ?
C19A H56 0.9600 . ?
C20A H60 0.9600 . ?
C20A H61 0.9600 . ?
C20A H59 0.9600 . ?
C10A C11A 1.388(4) . ?
C10A C15A 1.409(4) . ?
C15A C14A 1.369(5) . ?
C15A H68 0.9300 . ?
C14A C13A 1.392(5) . ?
C14A H67 0.9300 . ?
C13A C12A 1.388(5) . ?
C21A H63 0.9600 . ?
C21A H62 0.9600 . ?
C21A H64 0.9600 . ?
C12A C11A 1.387(5) . ?
C12A H66 0.9300 . ?
C11A H65 0.9300 . ?
C32A C31A 1.516(4) . ?
C32A H74 0.9800 . ?
C31A H73 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
C24 O7 H112 109.5 . . ?
C22 O6 C23 117.0(2) . . ?
C2 O5 C22 115.9(2) . . ?
C8 O1 C1 121.3(2) . . ?
C6 O10 C28 118.7(2) . . ?
C30 O13 H105 113(3) . . ?
C13 O4 C21 117.1(3) . . ?
C28 O11 C29 110.4(2) . . ?
C31 O14 H20 110(3) . . ?
C32 O15 H102 107(3) . . ?
C33 O12 H25 101(3) . . ?
C4 O3 H101 103(3) . . ?
C26 O9 H31 113(2) . . ?
C25 O8 H32 106(3) . . ?
C33A O12A H39 109(4) . . ?
C28A O11A C29A 111.0(2) . . ?
C6A O10A C28A 119.1(2) . . ?
C2A O5A C22A 114.1(2) . . ?
C22A O6A C23A 116.6(2) . . ?
C24A O7A H40 107(2) . . ?
C30A O13A H41 108(2) . . ?
C4A O3A H42 101(2) . . ?
C25A O8A H43 107(2) . . ?
C26A O9A H45 108(2) . . ?
C8A O1A C1A 121.8(2) . . ?
C13A O4A C21A 117.1(3) . . ?
C32A O15A H71 101(2) . . ?
C31A O14A H72 112(2) . . ?
O7 C24 C25 110.0(3) . . ?
O7 C24 C23 107.8(3) . . ?
C25 C24 C23 108.6(2) . . ?
O7 C24 H33 110.1 . . ?
C25 C24 H33 110.1 . . ?
C23 C24 H33 110.1 . . ?
O6 C23 C27 105.4(3) . . ?
O6 C23 C24 111.4(3) . . ?
C27 C23 C24 111.4(3) . . ?
O6 C23 H36 109.5 . . ?
C27 C23 H36 109.5 . . ?
C24 C23 H36 109.5 . . ?
O6 C22 O5 111.9(2) . . ?
O6 C22 C26 113.2(2) . . ?
O5 C22 C26 105.9(3) . . ?
O6 C22 H30 108.6 . . ?
O5 C22 H30 108.6 . . ?
C26 C22 H30 108.6 . . ?
C1 C2 O5 119.6(3) . . ?
C1 C2 C3 121.5(3) . . ?
O5 C2 C3 118.8(3) . . ?
C2 C1 O1 120.5(3) . . ?
C2 C1 C10 128.8(3) . . ?
O1 C1 C10 110.6(3) . . ?
O1 C8 C7 116.3(3) . . ?
O1 C8 C9 120.1(3) . . ?
C7 C8 C9 123.6(3) . . ?
C8 C7 C6 115.1(3) . . ?
C8 C7 C16 123.4(3) . . ?
C6 C7 C16 121.3(3) . . ?
C5 C6 O10 122.4(3) . . ?
C5 C6 C7 123.7(3) . . ?
O10 C6 C7 113.8(3) . . ?
O11 C28 O10 108.5(2) . . ?
O11 C28 C32 109.2(2) . . ?
O10 C28 C32 105.9(2) . . ?
O11 C28 H28 111.0 . . ?
O10 C28 H28 111.0 . . ?
C32 C28 H28 111.0 . . ?
O15 C32 C31 109.2(3) . . ?
O15 C32 C28 111.5(2) . . ?
C31 C32 C28 108.4(3) . . ?
O15 C32 H21 109.2 . . ?
C31 C32 H21 109.2 . . ?
C28 C32 H21 109.2 . . ?
O14 C31 C32 108.0(2) . . ?
O14 C31 C30 111.7(2) . . ?
C32 C31 C30 110.6(3) . . ?
O14 C31 H22 108.8 . . ?
C32 C31 H22 108.8 . . ?
C30 C31 H22 108.8 . . ?
O13 C30 C29 112.6(3) . . ?
O13 C30 C31 110.1(3) . . ?
C29 C30 C31 110.3(2) . . ?
O13 C30 H23 107.9 . . ?
C29 C30 H23 107.9 . . ?
C31 C30 H23 107.9 . . ?
O2 C3 C9 121.7(3) . . ?
O2 C3 C2 122.2(3) . . ?
C9 C3 C2 116.1(3) . . ?
C8 C9 C4 117.8(3) . . ?
C8 C9 C3 120.3(3) . . ?
C4 C9 C3 122.0(3) . . ?
C15 C10 C11 117.7(3) . . ?
C15 C10 C1 121.5(3) . . ?
C11 C10 C1 120.8(3) . . ?
C14 C15 C10 121.6(3) . . ?
C14 C15 H10 119.2 . . ?
C10 C15 H10 119.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H9 120.1 . . ?
C13 C14 H9 120.1 . . ?
O4 C13 C12 115.9(3) . . ?
O4 C13 C14 124.7(3) . . ?
C12 C13 C14 119.5(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H8 119.7 . . ?
C13 C12 H8 119.7 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H7 119.5 . . ?
C10 C11 H7 119.5 . . ?
C17 C16 C7 110.6(3) . . ?
C17 C16 H19 109.5 . . ?
C7 C16 H19 109.5 . . ?
C17 C16 H11 109.5 . . ?
C7 C16 H11 109.5 . . ?
H19 C16 H11 108.1 . . ?
C18 C17 C16 128.6(3) . . ?
C18 C17 H18 115.7 . . ?
C16 C17 H18 115.7 . . ?
C17 C18 C19 124.6(3) . . ?
C17 C18 C20 120.1(3) . . ?
C19 C18 C20 115.2(3) . . ?
O11 C29 C30 108.5(2) . . ?
O11 C29 C33 107.4(3) . . ?
C30 C29 C33 113.9(2) . . ?
O11 C29 H24 109.0 . . ?
C30 C29 H24 109.0 . . ?
C33 C29 H24 109.0 . . ?
O12 C33 C29 110.4(3) . . ?
O12 C33 H26 109.6 . . ?
C29 C33 H26 109.6 . . ?
O12 C33 H27 109.6 . . ?
C29 C33 H27 109.6 . . ?
H26 C33 H27 108.1 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H29 120.6 . . ?
C6 C5 H29 120.6 . . ?
O3 C4 C5 118.5(3) . . ?
O3 C4 C9 120.6(3) . . ?
C5 C4 C9 120.9(3) . . ?
O9 C26 C25 111.7(2) . . ?
O9 C26 C22 105.3(3) . . ?
C25 C26 C22 110.4(3) . . ?
O9 C26 H35 109.8 . . ?
C25 C26 H35 109.8 . . ?
C22 C26 H35 109.8 . . ?
O8 C25 C24 109.4(2) . . ?
O8 C25 C26 109.0(3) . . ?
C24 C25 C26 110.3(3) . . ?
O8 C25 H34 109.4 . . ?
C24 C25 H34 109.4 . . ?
C26 C25 H34 109.4 . . ?
O12A C33A C29A 111.1(3) . . ?
O12A C33A H76 109.4 . . ?
C29A C33A H76 109.4 . . ?
O12A C33A H75 109.4 . . ?
C29A C33A H75 109.4 . . ?
H76 C33A H75 108.0 . . ?
O11A C29A C33A 106.5(3) . . ?
O11A C29A C30A 108.6(2) . . ?
C33A C29A C30A 115.5(2) . . ?
O11A C29A H77 108.7 . . ?
C33A C29A H77 108.7 . . ?
C30A C29A H77 108.7 . . ?
O10A C28A O11A 107.8(2) . . ?
O10A C28A C32A 106.8(2) . . ?
O11A C28A C32A 108.7(2) . . ?
O10A C28A H70 111.1 . . ?
O11A C28A H70 111.1 . . ?
C32A C28A H70 111.1 . . ?
O10A C6A C7A 114.0(3) . . ?
O10A C6A C5A 123.0(3) . . ?
C7A C6A C5A 123.0(3) . . ?
C8A C7A C6A 115.8(3) . . ?
C8A C7A C16A 120.8(3) . . ?
C6A C7A C16A 123.4(3) . . ?
O1A C8A C7A 115.6(3) . . ?
O1A C8A C9A 120.8(3) . . ?
C7A C8A C9A 123.6(3) . . ?
C4A C9A C8A 117.8(3) . . ?
C4A C9A C3A 122.8(3) . . ?
C8A C9A C3A 119.4(3) . . ?
O2A C3A C9A 121.1(3) . . ?
O2A C3A C2A 122.8(3) . . ?
C9A C3A C2A 116.1(3) . . ?
C1A C2A O5A 120.4(3) . . ?
C1A C2A C3A 121.6(3) . . ?
O5A C2A C3A 118.0(3) . . ?
O6A C22A O5A 109.3(2) . . ?
O6A C22A C26A 113.5(2) . . ?
O5A C22A C26A 107.9(2) . . ?
O6A C22A H52 108.7 . . ?
O5A C22A H52 108.7 . . ?
C26A C22A H52 108.7 . . ?
O6A C23A C27A 105.5(3) . . ?
O6A C23A C24A 109.7(2) . . ?
C27A C23A C24A 113.3(3) . . ?
O6A C23A H48 109.4 . . ?
C27A C23A H48 109.4 . . ?
C24A C23A H48 109.4 . . ?
O7A C24A C25A 111.9(3) . . ?
O7A C24A C23A 109.1(3) . . ?
C25A C24A C23A 109.9(2) . . ?
O7A C24A H47 108.6 . . ?
C25A C24A H47 108.6 . . ?
C23A C24A H47 108.6 . . ?
O13A C30A C31A 110.9(3) . . ?
O13A C30A C29A 111.8(2) . . ?
C31A C30A C29A 108.6(2) . . ?
O13A C30A H78 108.5 . . ?
C31A C30A H78 108.5 . . ?
C29A C30A H78 108.5 . . ?
C4A C5A C6A 118.7(3) . . ?
C4A C5A H69 120.6 . . ?
C6A C5A H69 120.6 . . ?
O3A C4A C5A 118.8(3) . . ?
O3A C4A C9A 120.3(3) . . ?
C5A C4A C9A 120.9(3) . . ?
O8A C25A C24A 113.7(2) . . ?
O8A C25A C26A 111.2(3) . . ?
C24A C25A C26A 109.1(3) . . ?
O8A C25A H44 107.5 . . ?
C24A C25A H44 107.5 . . ?
C26A C25A H44 107.5 . . ?
O9A C26A C22A 106.8(2) . . ?
O9A C26A C25A 110.9(2) . . ?
C22A C26A C25A 112.1(3) . . ?
O9A C26A H46 109.0 . . ?
C22A C26A H46 109.0 . . ?
C25A C26A H46 109.0 . . ?
C2A C1A O1A 120.1(3) . . ?
C2A C1A C10A 130.6(3) . . ?
O1A C1A C10A 109.3(3) . . ?
C17A C16A C7A 112.1(3) . . ?
C17A C16A H1A 109.2 . . ?
C7A C16A H1A 109.2 . . ?
C17A C16A H53 109.2 . . ?
C7A C16A H53 109.2 . . ?
H1A C16A H53 107.9 . . ?
C18A C17A C16A 127.3(3) . . ?
C18A C17A H55 116.3 . . ?
C16A C17A H55 116.3 . . ?
C17A C18A C19A 124.1(3) . . ?
C17A C18A C20A 121.6(3) . . ?
C19A C18A C20A 114.3(3) . . ?
C11A C10A C15A 118.2(3) . . ?
C11A C10A C1A 118.3(3) . . ?
C15A C10A C1A 123.4(3) . . ?
C14A C15A C10A 120.3(3) . . ?
C14A C15A H68 119.9 . . ?
C10A C15A H68 119.9 . . ?
C15A C14A C13A 120.8(3) . . ?
C15A C14A H67 119.6 . . ?
C13A C14A H67 119.6 . . ?
O4A C13A C12A 123.7(3) . . ?
O4A C13A C14A 116.3(3) . . ?
C12A C13A C14A 120.0(3) . . ?
C11A C12A C13A 119.0(3) . . ?
C11A C12A H66 120.5 . . ?
C13A C12A H66 120.5 . . ?
C12A C11A C10A 121.8(3) . . ?
C12A C11A H65 119.1 . . ?
C10A C11A H65 119.1 . . ?
O15A C32A C31A 110.4(3) . . ?
O15A C32A C28A 110.6(2) . . ?
C31A C32A C28A 108.9(2) . . ?
O15A C32A H74 109.0 . . ?
C31A C32A H74 109.0 . . ?
C28A C32A H74 109.0 . . ?
O14A C31A C32A 106.9(2) . . ?
O14A C31A C30A 113.2(2) . . ?
C32A C31A C30A 110.9(3) . . ?
O14A C31A H73 108.6 . . ?
C32A C31A H73 108.6 . . ?
C30A C31A H73 108.6 . . ?

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
C22 O6 C23 C27 -172.7(3) . . . . ?
C22 O6 C23 C24 -51.7(3) . . . . ?
O7 C24 C23 O6 173.8(2) . . . . ?
C25 C24 C23 O6 54.7(4) . . . . ?
O7 C24 C23 C27 -68.7(4) . . . . ?
C25 C24 C23 C27 172.1(3) . . . . ?
C23 O6 C22 O5 -70.2(3) . . . . ?
C23 O6 C22 C26 49.3(4) . . . . ?
C2 O5 C22 O6 -85.1(3) . . . . ?
C2 O5 C22 C26 151.2(2) . . . . ?
C22 O5 C2 C1 127.7(3) . . . . ?
C22 O5 C2 C3 -55.5(4) . . . . ?
O5 C2 C1 O1 177.4(3) . . . . ?
C3 C2 C1 O1 0.8(5) . . . . ?
O5 C2 C1 C10 -3.5(5) . . . . ?
C3 C2 C1 C10 179.9(3) . . . . ?
C8 O1 C1 C2 2.0(4) . . . . ?
C8 O1 C1 C10 -177.2(3) . . . . ?
C1 O1 C8 C7 179.3(3) . . . . ?
C1 O1 C8 C9 -1.6(4) . . . . ?
O1 C8 C7 C6 -180.0(3) . . . . ?
C9 C8 C7 C6 0.9(5) . . . . ?
O1 C8 C7 C16 -4.8(4) . . . . ?
C9 C8 C7 C16 176.2(3) . . . . ?
C28 O10 C6 C5 17.0(4) . . . . ?
C28 O10 C6 C7 -165.7(3) . . . . ?
C8 C7 C6 C5 0.3(5) . . . . ?
C16 C7 C6 C5 -175.0(3) . . . . ?
C8 C7 C6 O10 -176.9(3) . . . . ?
C16 C7 C6 O10 7.7(4) . . . . ?
C29 O11 C28 O10 177.2(2) . . . . ?
C29 O11 C28 C32 -67.9(3) . . . . ?
C6 O10 C28 O11 -74.3(3) . . . . ?
C6 O10 C28 C32 168.6(2) . . . . ?
O11 C28 C32 O15 -178.8(2) . . . . ?
O10 C28 C32 O15 -62.2(3) . . . . ?
O11 C28 C32 C31 60.9(3) . . . . ?
O10 C28 C32 C31 177.5(2) . . . . ?
O15 C32 C31 O14 62.3(3) . . . . ?
C28 C32 C31 O14 -176.0(2) . . . . ?
O15 C32 C31 C30 -175.2(2) . . . . ?
C28 C32 C31 C30 -53.5(3) . . . . ?
O14 C31 C30 O13 -62.3(3) . . . . ?
C32 C31 C30 O13 177.3(2) . . . . ?
O14 C31 C30 C29 172.8(3) . . . . ?
C32 C31 C30 C29 52.4(3) . . . . ?
C1 C2 C3 O2 175.9(3) . . . . ?
O5 C2 C3 O2 -0.8(5) . . . . ?
C1 C2 C3 C9 -3.7(5) . . . . ?
O5 C2 C3 C9 179.6(3) . . . . ?
O1 C8 C9 C4 179.0(3) . . . . ?
C7 C8 C9 C4 -1.9(5) . . . . ?
O1 C8 C9 C3 -1.6(5) . . . . ?
C7 C8 C9 C3 177.5(3) . . . . ?
O2 C3 C9 C8 -175.5(3) . . . . ?
C2 C3 C9 C8 4.1(4) . . . . ?
O2 C3 C9 C4 3.8(5) . . . . ?
C2 C3 C9 C4 -176.5(3) . . . . ?
C2 C1 C10 C15 24.4(5) . . . . ?
O1 C1 C10 C15 -156.4(3) . . . . ?
C2 C1 C10 C11 -156.2(3) . . . . ?
O1 C1 C10 C11 23.0(4) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
C1 C10 C15 C14 180.0(3) . . . . ?
C10 C15 C14 C13 -0.5(5) . . . . ?
C21 O4 C13 C12 -179.6(3) . . . . ?
C21 O4 C13 C14 0.1(5) . . . . ?
C15 C14 C13 O4 -179.0(3) . . . . ?
C15 C14 C13 C12 0.7(5) . . . . ?
O4 C13 C12 C11 178.7(3) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
C13 C12 C11 C10 1.1(5) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
C1 C10 C11 C12 179.8(3) . . . . ?
C8 C7 C16 C17 -99.6(4) . . . . ?
C6 C7 C16 C17 75.4(4) . . . . ?
C7 C16 C17 C18 -139.7(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C20 -178.4(3) . . . . ?
C28 O11 C29 C30 65.1(3) . . . . ?
C28 O11 C29 C33 -171.3(2) . . . . ?
O13 C30 C29 O11 -179.7(2) . . . . ?
C31 C30 C29 O11 -56.3(3) . . . . ?
O13 C30 C29 C33 60.7(4) . . . . ?
C31 C30 C29 C33 -175.9(3) . . . . ?
O11 C29 C33 O12 -62.5(3) . . . . ?
C30 C29 C33 O12 57.7(4) . . . . ?
O10 C6 C5 C4 176.5(3) . . . . ?
C7 C6 C5 C4 -0.6(5) . . . . ?
C6 C5 C4 O3 -179.7(3) . . . . ?
C6 C5 C4 C9 -0.5(5) . . . . ?
C8 C9 C4 O3 -179.1(3) . . . . ?
C3 C9 C4 O3 1.5(5) . . . . ?
C8 C9 C4 C5 1.7(5) . . . . ?
C3 C9 C4 C5 -177.7(3) . . . . ?
O6 C22 C26 O9 70.4(3) . . . . ?
O5 C22 C26 O9 -166.7(2) . . . . ?
O6 C22 C26 C25 -50.4(4) . . . . ?
O5 C22 C26 C25 72.6(3) . . . . ?
O7 C24 C25 O8 63.9(3) . . . . ?
C23 C24 C25 O8 -178.3(3) . . . . ?
O7 C24 C25 C26 -176.2(3) . . . . ?
C23 C24 C25 C26 -58.4(4) . . . . ?
O9 C26 C25 O8 59.5(3) . . . . ?
C22 C26 C25 O8 176.4(2) . . . . ?
O9 C26 C25 C24 -60.6(3) . . . . ?
C22 C26 C25 C24 56.2(3) . . . . ?
C28A O11A C29A C33A -168.5(2) . . . . ?
C28A O11A C29A C30A 66.6(3) . . . . ?
O12A C33A C29A O11A -57.4(3) . . . . ?
O12A C33A C29A C30A 63.2(4) . . . . ?
C6A O10A C28A O11A -67.6(3) . . . . ?
C6A O10A C28A C32A 175.7(2) . . . . ?
C29A O11A C28A O10A 177.8(2) . . . . ?
C29A O11A C28A C32A -66.8(3) . . . . ?
C28A O10A C6A C7A -172.5(3) . . . . ?
C28A O10A C6A C5A 10.2(4) . . . . ?
O10A C6A C7A C8A -174.8(3) . . . . ?
C5A C6A C7A C8A 2.6(5) . . . . ?
O10A C6A C7A C16A 8.0(4) . . . . ?
C5A C6A C7A C16A -174.6(3) . . . . ?
C1A O1A C8A C7A 179.3(3) . . . . ?
C1A O1A C8A C9A -1.9(4) . . . . ?
C6A C7A C8A O1A 178.9(3) . . . . ?
C16A C7A C8A O1A -3.8(4) . . . . ?
C6A C7A C8A C9A 0.1(5) . . . . ?
C16A C7A C8A C9A 177.4(3) . . . . ?
O1A C8A C9A C4A 178.3(3) . . . . ?
C7A C8A C9A C4A -3.1(5) . . . . ?
O1A C8A C9A C3A -3.2(5) . . . . ?
C7A C8A C9A C3A 175.5(3) . . . . ?
C4A C9A C3A O2A 2.1(5) . . . . ?
C8A C9A C3A O2A -176.4(3) . . . . ?
C4A C9A C3A C2A -176.7(3) . . . . ?
C8A C9A C3A C2A 4.9(4) . . . . ?
C22A O5A C2A C1A 126.1(3) . . . . ?
C22A O5A C2A C3A -54.7(4) . . . . ?
O2A C3A C2A C1A 179.5(3) . . . . ?
C9A C3A C2A C1A -1.8(5) . . . . ?
O2A C3A C2A O5A 0.2(5) . . . . ?
C9A C3A C2A O5A 179.0(3) . . . . ?
C23A O6A C22A O5A -70.2(3) . . . . ?
C23A O6A C22A C26A 50.3(4) . . . . ?
C2A O5A C22A O6A -110.1(3) . . . . ?
C2A O5A C22A C26A 126.1(3) . . . . ?
C22A O6A C23A C27A -177.5(3) . . . . ?
C22A O6A C23A C24A -55.1(3) . . . . ?
O6A C23A C24A O7A -179.2(2) . . . . ?
C27A C23A C24A O7A -61.6(4) . . . . ?
O6A C23A C24A C25A 57.8(3) . . . . ?
C27A C23A C24A C25A 175.4(3) . . . . ?
O11A C29A C30A O13A 179.1(2) . . . . ?
C33A C29A C30A O13A 59.7(4) . . . . ?
O11A C29A C30A C31A -58.3(3) . . . . ?
C33A C29A C30A C31A -177.7(3) . . . . ?
O10A C6A C5A C4A 174.9(3) . . . . ?
C7A C6A C5A C4A -2.2(5) . . . . ?
C6A C5A C4A O3A -179.9(3) . . . . ?
C6A C5A C4A C9A -1.0(5) . . . . ?
C8A C9A C4A O3A -177.6(3) . . . . ?
C3A C9A C4A O3A 3.9(5) . . . . ?
C8A C9A C4A C5A 3.5(5) . . . . ?
C3A C9A C4A C5A -175.0(3) . . . . ?
O7A C24A C25A O8A 56.5(4) . . . . ?
C23A C24A C25A O8A 177.8(3) . . . . ?
O7A C24A C25A C26A -178.8(2) . . . . ?
C23A C24A C25A C26A -57.4(3) . . . . ?
O6A C22A C26A O9A 73.7(3) . . . . ?
O5A C22A C26A O9A -165.1(2) . . . . ?
O6A C22A C26A C25A -47.9(4) . . . . ?
O5A C22A C26A C25A 73.3(3) . . . . ?
O8A C25A C26A O9A 59.0(3) . . . . ?
C24A C25A C26A O9A -67.2(3) . . . . ?
O8A C25A C26A C22A 178.2(2) . . . . ?
C24A C25A C26A C22A 52.0(3) . . . . ?
O5A C2A C1A O1A 176.1(3) . . . . ?
C3A C2A C1A O1A -3.1(5) . . . . ?
O5A C2A C1A C10A -3.7(5) . . . . ?
C3A C2A C1A C10A 177.0(3) . . . . ?
C8A O1A C1A C2A 5.1(4) . . . . ?
C8A O1A C1A C10A -175.0(3) . . . . ?
C8A C7A C16A C17A -79.7(4) . . . . ?
C6A C7A C16A C17A 97.4(3) . . . . ?
C7A C16A C17A C18A -130.8(4) . . . . ?
C16A C17A C18A C19A -1.9(6) . . . . ?
C16A C17A C18A C20A 179.4(3) . . . . ?
C2A C1A C10A C11A -157.2(3) . . . . ?
O1A C1A C10A C11A 22.9(4) . . . . ?
C2A C1A C10A C15A 25.3(5) . . . . ?
O1A C1A C10A C15A -154.5(3) . . . . ?
C11A C10A C15A C14A -0.6(5) . . . . ?
C1A C10A C15A C14A 176.8(3) . . . . ?
C10A C15A C14A C13A -0.8(5) . . . . ?
C21A O4A C13A C12A -5.0(6) . . . . ?
C21A O4A C13A C14A 175.5(4) . . . . ?
C15A C14A C13A O4A -178.4(3) . . . . ?
C15A C14A C13A C12A 2.0(5) . . . . ?
O4A C13A C12A C11A 178.9(3) . . . . ?
C14A C13A C12A C11A -1.6(5) . . . . ?
C13A C12A C11A C10A 0.1(5) . . . . ?
C15A C10A C11A C12A 1.0(5) . . . . ?
C1A C10A C11A C12A -176.6(3) . . . . ?
O10A C28A C32A O15A -63.4(3) . . . . ?
O11A C28A C32A O15A -179.5(2) . . . . ?
O10A C28A C32A C31A 175.1(2) . . . . ?
O11A C28A C32A C31A 59.0(3) . . . . ?
O15A C32A C31A O14A 60.6(3) . . . . ?
C28A C32A C31A O14A -177.9(2) . . . . ?
O15A C32A C31A C30A -175.6(2) . . . . ?
C28A C32A C31A C30A -54.1(3) . . . . ?
O13A C30A C31A O14A -62.9(3) . . . . ?
C29A C30A C31A O14A 174.0(3) . . . . ?
O13A C30A C31A C32A 177.0(2) . . . . ?
C29A C30A C31A C32A 53.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        64.82
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_mo_2014473_0m
_database_code_depnum_ccdc_archive 'CCDC 1409989'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C33H40O15), C3H6O6'
_chemical_formula_sum            'C69 H86 O31'
_chemical_formula_weight         1411.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.8352(6)
_cell_length_b                   22.9018(13)
_cell_length_c                   31.1702(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7020.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30260
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         24.79
_reflns_number_total             12016
_reflns_number_gt                7643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12016
_refine_ls_number_parameters     919
_refine_ls_number_restraints     1398
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6A O 0.4432(3) 0.05213(12) 0.92410(9) 0.0405(7) Uani 1 1 d . . .
O5A O 0.5961(3) 0.05303(11) 0.86603(8) 0.0360(7) Uani 1 1 d . . .
O10A O 0.2899(3) 0.22171(11) 0.67575(8) 0.0380(7) Uani 1 1 d . . .
O11A O 0.2208(3) 0.16787(11) 0.61774(8) 0.0347(7) Uani 1 1 d . . .
O13A O -0.0376(3) 0.19439(12) 0.53574(9) 0.0488(8) Uani 1 1 d . . .
O3A O 0.2762(4) 0.02993(12) 0.73522(11) 0.0814(13) Uani 1 1 d . . .
H6 H 0.3088 0.0114 0.7552 0.122 Uiso 1 1 calc R . .
H13A H -0.0719 0.2235 0.5221 0.122 Uiso 1 1 d R . .
H13 H 0.3887 0.1793 0.5141 0.122 Uiso 1 1 d R . .
O2A O 0.4299(4) 0.01080(12) 0.80055(10) 0.0572(10) Uani 1 1 d . . .
O7A O 0.7010(4) 0.02932(16) 1.00787(10) 0.0688(10) Uani 1 1 d . . .
H8 H 0.6627 0.0463 1.0276 0.103 Uiso 1 1 calc R . .
O9A O 0.4686(3) -0.07252(11) 0.92106(9) 0.0425(8) Uani 1 1 d . . .
O1A O 0.5350(3) 0.18205(10) 0.80102(8) 0.0365(7) Uani 1 1 d . . .
O4A O 0.9014(4) 0.27507(15) 0.94832(12) 0.0780(12) Uani 1 1 d . . .
O15A O 0.1139(3) 0.31151(11) 0.65474(8) 0.0418(7) Uani 1 1 d . . .
H7H H 0.0370 0.3233 0.6494 0.063 Uiso 1 1 calc R . .
H9A H 0.5229 -0.0975 0.9331 0.063 Uiso 1 1 d R . .
O12A O 0.2666(3) 0.11817(13) 0.53613(10) 0.0583(9) Uani 1 1 d . . .
H3T H 0.2899 0.0902 0.5215 0.088 Uiso 1 1 calc R . .
O7 O 1.2401(3) -0.04829(13) 0.96780(9) 0.0450(8) Uani 1 1 d . . .
H7 H 1.2991 -0.0645 0.9535 0.067 Uiso 1 1 calc R . .
O6 O 0.9743(3) 0.03976(11) 0.91622(8) 0.0381(7) Uani 1 1 d . . .
O5 O 1.0741(3) 0.05392(11) 0.84946(8) 0.0389(7) Uani 1 1 d . . .
O10 O 0.7466(3) 0.22855(11) 0.66710(8) 0.0393(7) Uani 1 1 d . . .
O11 O 0.6948(3) 0.17157(11) 0.60941(8) 0.0356(7) Uani 1 1 d . . .
O1 O 0.9998(3) 0.18512(11) 0.78882(8) 0.0395(7) Uani 1 1 d . . .
O14 O 0.5069(4) 0.31002(11) 0.55081(9) 0.0551(9) Uani 1 1 d . . .
O15 O 0.5761(3) 0.31712(11) 0.63700(8) 0.0468(8) Uani 1 1 d . . .
H5W H 0.5653 0.3468 0.6226 0.070 Uiso 1 1 calc R . .
H14 H 0.5413 0.3293 0.5295 0.070 Uiso 1 1 d R . .
O3 O 0.7203(4) 0.03667(12) 0.72661(10) 0.0617(10) Uani 1 1 d . . .
H12H H 0.7536 0.0177 0.7463 0.093 Uiso 1 1 calc R . .
O2 O 0.8929(4) 0.01400(12) 0.78768(10) 0.0574(9) Uani 1 1 d . . .
O4 O 1.3805(5) 0.28349(18) 0.92756(13) 0.1002(15) Uani 1 1 d . . .
O9 O 0.9026(3) -0.07722(11) 0.88381(9) 0.0403(7) Uani 1 1 d . . .
H11S H 0.9254 -0.0983 0.9038 0.060 Uiso 1 1 calc R . .
C27A C 0.4424(6) 0.0945(2) 0.99301(16) 0.0684(15) Uani 1 1 d U . .
H1H H 0.3708 0.0681 1.0010 0.103 Uiso 1 1 calc R . .
H1 H 0.4036 0.1295 0.9813 0.103 Uiso 1 1 calc R . .
H2H H 0.4956 0.1040 1.0179 0.103 Uiso 1 1 calc R . .
C23A C 0.5318(5) 0.06595(18) 0.95986(14) 0.0441(10) Uani 1 1 d U . .
H9 H 0.6007 0.0940 0.9503 0.053 Uiso 1 1 calc R . .
C22A C 0.4995(4) 0.01995(17) 0.89040(13) 0.0370(10) Uani 1 1 d U . .
H3H H 0.4259 0.0078 0.8712 0.044 Uiso 1 1 calc R . .
C2A C 0.5437(4) 0.08919(17) 0.83433(12) 0.0344(9) Uani 1 1 d U . .
C3A C 0.4592(5) 0.06354(17) 0.80139(13) 0.0378(10) Uani 1 1 d U . .
C9A C 0.4088(5) 0.10415(17) 0.76961(13) 0.0384(9) Uani 1 1 d U . .
C4A C 0.3199(5) 0.08582(19) 0.73712(14) 0.0461(11) Uani 1 1 d U . .
C5A C 0.2783(5) 0.12503(18) 0.70597(14) 0.0478(11) Uani 1 1 d U . .
H27 H 0.2193 0.1131 0.6844 0.057 Uiso 1 1 calc R . .
C6A C 0.3239(5) 0.18124(17) 0.70707(13) 0.0365(9) Uani 1 1 d U . .
C28A C 0.1803(4) 0.21027(17) 0.64801(13) 0.0341(9) Uani 1 1 d U . .
H30 H 0.1006 0.1970 0.6641 0.041 Uiso 1 1 calc R . .
C29A C 0.1125(4) 0.15244(16) 0.58960(12) 0.0345(10) Uani 1 1 d U . .
H100 H 0.0342 0.1404 0.6069 0.041 Uiso 1 1 calc R . .
C33A C 0.1560(5) 0.10191(18) 0.56260(14) 0.0445(11) Uani 1 1 d U . .
H12A H 0.1826 0.0696 0.5809 0.053 Uiso 1 1 calc R . .
H12B H 0.0805 0.0891 0.5449 0.053 Uiso 1 1 calc R . .
C30A C 0.0724(4) 0.20679(17) 0.56344(12) 0.0336(9) Uani 1 1 d U . .
H3 H 0.1505 0.2183 0.5459 0.040 Uiso 1 1 calc R . .
C24A C 0.6027(5) 0.01160(19) 0.97685(13) 0.0392(10) Uani 1 1 d U . .
H13H H 0.5359 -0.0145 0.9902 0.047 Uiso 1 1 calc R . .
C25A C 0.6738(4) -0.01932(19) 0.94106(13) 0.0362(10) Uani 1 1 d U . .
C26A C 0.5729(4) -0.03379(17) 0.90581(12) 0.0340(9) Uani 1 1 d U . .
H4 H 0.6207 -0.0520 0.8817 0.041 Uiso 1 1 calc R . .
C1A C 0.5792(4) 0.14597(17) 0.83327(12) 0.0359(9) Uani 1 1 d U . .
C8A C 0.4496(4) 0.16221(17) 0.76965(12) 0.0337(9) Uani 1 1 d U . .
C7A C 0.4102(4) 0.20290(16) 0.73886(13) 0.0353(9) Uani 1 1 d U . .
C16A C 0.4489(4) 0.26631(16) 0.74075(13) 0.0381(10) Uani 1 1 d U . .
H12 H 0.5293 0.2708 0.7585 0.046 Uiso 1 1 calc R . .
H11 H 0.4710 0.2799 0.7121 0.046 Uiso 1 1 calc R . .
C17A C 0.3366(5) 0.30282(18) 0.75868(14) 0.0469(11) Uani 1 1 d U . .
H6H H 0.2903 0.2866 0.7818 0.056 Uiso 1 1 calc R . .
C18A C 0.2934(5) 0.35504(19) 0.74632(15) 0.0474(11) Uani 1 1 d U . .
C19A C 0.3542(6) 0.38915(19) 0.71086(16) 0.0630(14) Uani 1 1 d U . .
H10S H 0.4099 0.3640 0.6936 0.095 Uiso 1 1 calc R . .
H15 H 0.4089 0.4200 0.7225 0.095 Uiso 1 1 calc R . .
H111 H 0.2832 0.4055 0.6935 0.095 Uiso 1 1 calc R . .
C20A C 0.1786(7) 0.3851(2) 0.7698(2) 0.0882(19) Uani 1 1 d U . .
H19 H 0.2129 0.4191 0.7842 0.132 Uiso 1 1 calc R . .
H18 H 0.1401 0.3587 0.7905 0.132 Uiso 1 1 calc R . .
H17 H 0.1098 0.3965 0.7496 0.132 Uiso 1 1 calc R . .
C10A C 0.6666(4) 0.17821(17) 0.86378(13) 0.0368(9) Uani 1 1 d U . .
C15A C 0.7641(5) 0.15098(19) 0.88852(13) 0.0415(10) Uani 1 1 d U . .
H26 H 0.7762 0.1109 0.8859 0.050 Uiso 1 1 calc R . .
C14A C 0.8441(5) 0.18165(19) 0.91706(14) 0.0458(10) Uani 1 1 d U . .
H20 H 0.9089 0.1621 0.9334 0.055 Uiso 1 1 calc R . .
C13A C 0.8284(5) 0.2407(2) 0.92142(15) 0.0496(11) Uani 1 1 d U . .
C21A C 1.0026(6) 0.2476(2) 0.97421(19) 0.0804(17) Uani 1 1 d U . .
H22 H 1.0607 0.2243 0.9564 0.121 Uiso 1 1 calc R . .
H23 H 0.9594 0.2232 0.9952 0.121 Uiso 1 1 calc R . .
H21 H 1.0558 0.2769 0.9885 0.121 Uiso 1 1 calc R . .
C12A C 0.7301(5) 0.2685(2) 0.89677(15) 0.0553(12) Uani 1 1 d U . .
H1T H 0.7181 0.3086 0.8995 0.066 Uiso 1 1 calc R . .
C11A C 0.6512(5) 0.23821(19) 0.86860(15) 0.0485(11) Uani 1 1 d U . .
H25 H 0.5862 0.2579 0.8524 0.058 Uiso 1 1 calc R . .
C32A C 0.1502(4) 0.26718(16) 0.62472(12) 0.0324(9) Uani 1 1 d U . .
H28 H 0.2319 0.2795 0.6092 0.039 Uiso 1 1 calc R . .
C31A C 0.0376(4) 0.25698(17) 0.59309(12) 0.0342(10) Uani 1 1 d U . .
H31A H -0.0455 0.2472 0.6089 0.041 Uiso 1 1 calc R . .
C24 C 1.1243(4) -0.03758(18) 0.94158(12) 0.0358(10) Uani 1 1 d U . .
H60 H 1.0467 -0.0583 0.9541 0.043 Uiso 1 1 calc R . .
C23 C 1.0932(5) 0.02738(18) 0.94220(13) 0.0386(10) Uani 1 1 d U . .
H62 H 1.1712 0.0487 0.9305 0.046 Uiso 1 1 calc R . .
C22 C 0.9779(4) 0.01963(16) 0.87376(13) 0.0345(9) Uani 1 1 d U . .
H61 H 0.8874 0.0248 0.8611 0.041 Uiso 1 1 calc R . .
C2 C 1.0159(4) 0.09140(17) 0.81954(13) 0.0360(9) Uani 1 1 d U . .
C3 C 0.9253(5) 0.06670(18) 0.78818(13) 0.0386(10) Uani 1 1 d U . .
C9 C 0.8668(4) 0.10811(17) 0.75842(13) 0.0361(9) Uani 1 1 d U . .
C4 C 0.7701(5) 0.09157(18) 0.72743(13) 0.0401(10) Uani 1 1 d U . .
C5 C 0.7267(5) 0.13135(17) 0.69703(13) 0.0399(10) Uani 1 1 d U . .
H42 H 0.6636 0.1204 0.6763 0.048 Uiso 1 1 calc R . .
C6 C 0.7783(4) 0.18784(17) 0.69767(12) 0.0338(9) Uani 1 1 d U . .
C28 C 0.6442(4) 0.21668(16) 0.63674(12) 0.0324(9) Uani 1 1 d U . .
H41 H 0.5595 0.2047 0.6508 0.039 Uiso 1 1 calc R . .
C29 C 0.5956(5) 0.15488(16) 0.57821(12) 0.0330(9) Uani 1 1 d U . .
H29 H 0.5109 0.1452 0.5932 0.040 Uiso 1 1 calc R . .
C30 C 0.5687(4) 0.20627(17) 0.54845(12) 0.0338(9) Uani 1 1 d U . .
H30A H 0.6539 0.2165 0.5340 0.041 Uiso 1 1 calc R . .
C27 C 1.0607(5) 0.0509(2) 0.98602(14) 0.0593(14) Uani 1 1 d U . .
H34 H 0.9792 0.0328 0.9965 0.089 Uiso 1 1 calc R . .
H63 H 1.0474 0.0924 0.9843 0.089 Uiso 1 1 calc R . .
H64 H 1.1346 0.0426 1.0052 0.089 Uiso 1 1 calc R . .
C1 C 1.0500(4) 0.14851(17) 0.81996(12) 0.0362(9) Uani 1 1 d U . .
C8 C 0.9091(4) 0.16578(17) 0.75835(12) 0.0348(9) Uani 1 1 d U . .
C7 C 0.8684(4) 0.20726(16) 0.72902(12) 0.0331(9) Uani 1 1 d U . .
C31 C 0.5225(5) 0.25861(16) 0.57517(12) 0.0332(10) Uani 1 1 d U . .
H39 H 0.4348 0.2491 0.5884 0.040 Uiso 1 1 calc R . .
C32 C 0.6235(4) 0.27180(16) 0.61046(12) 0.0292(9) Uani 1 1 d U . .
H38 H 0.7103 0.2834 0.5976 0.035 Uiso 1 1 calc R . .
C16 C 0.9114(5) 0.27031(16) 0.73300(12) 0.0354(9) Uani 1 1 d U . .
H51 H 1.0060 0.2721 0.7417 0.043 Uiso 1 1 calc R . .
H50 H 0.9033 0.2892 0.7053 0.043 Uiso 1 1 calc R . .
C17 C 0.8256(5) 0.30235(17) 0.76521(13) 0.0406(10) Uani 1 1 d U . .
H49 H 0.8126 0.2841 0.7915 0.049 Uiso 1 1 calc R . .
C18 C 0.7670(5) 0.35345(19) 0.76012(14) 0.0452(11) Uani 1 1 d U . .
C19 C 0.7776(6) 0.3903(2) 0.72080(16) 0.0704(16) Uani 1 1 d U . .
H45 H 0.8157 0.3676 0.6979 0.106 Uiso 1 1 calc R . .
H43 H 0.8353 0.4232 0.7265 0.106 Uiso 1 1 calc R . .
H44 H 0.6888 0.4037 0.7127 0.106 Uiso 1 1 calc R . .
C20 C 0.6778(6) 0.3794(2) 0.79446(17) 0.0657(15) Uani 1 1 d U . .
H46 H 0.6767 0.3540 0.8190 0.099 Uiso 1 1 calc R . .
H47 H 0.5869 0.3838 0.7836 0.099 Uiso 1 1 calc R . .
H48 H 0.7127 0.4169 0.8027 0.099 Uiso 1 1 calc R . .
C10 C 1.1361(4) 0.18276(18) 0.84918(12) 0.0359(9) Uani 1 1 d U . .
C11 C 1.1142(5) 0.24230(19) 0.85212(14) 0.0478(10) Uani 1 1 d U . .
H55 H 1.0446 0.2589 0.8360 0.057 Uiso 1 1 calc R . .
C12 C 1.1922(5) 0.2780(2) 0.87808(15) 0.0558(12) Uani 1 1 d U . .
H54 H 1.1753 0.3179 0.8797 0.067 Uiso 1 1 calc R . .
C13 C 1.2950(6) 0.2529(2) 0.90138(16) 0.0599(12) Uani 1 1 d U . .
C14 C 1.3191(5) 0.1937(2) 0.89955(15) 0.0538(11) Uani 1 1 d U . .
H53 H 1.3884 0.1773 0.9159 0.065 Uiso 1 1 calc R . .
C15 C 1.2400(5) 0.15872(19) 0.87341(13) 0.0436(10) Uani 1 1 d U . .
H52 H 1.2567 0.1188 0.8721 0.052 Uiso 1 1 calc R . .
C26 C 1.0180(4) -0.04356(16) 0.86958(13) 0.0321(9) Uani 1 1 d U . .
H56 H 1.0362 -0.0524 0.8394 0.039 Uiso 1 1 calc R . .
C25 C 1.1415(4) -0.05806(17) 0.89580(13) 0.0336(10) Uani 1 1 d U . .
H59 H 1.2177 -0.0360 0.8836 0.040 Uiso 1 1 calc R . .
O8 O 1.1752(3) -0.11808(11) 0.89256(9) 0.0430(8) Uani 1 1 d . . .
H2U H 1.1786 -0.1324 0.9166 0.065 Uiso 1 1 calc R . .
C21 C 1.3677(9) 0.3448(3) 0.9291(3) 0.134(3) Uani 1 1 d U . .
H1B1 H 1.2854 0.3550 0.9439 0.202 Uiso 1 1 calc R . .
H1B2 H 1.3648 0.3601 0.9004 0.202 Uiso 1 1 calc R . .
H1B3 H 1.4441 0.3611 0.9440 0.202 Uiso 1 1 calc R . .
C1S C 1.046(2) 0.4689(6) 0.8878(7) 0.239(6) Uani 1 1 d U . .
C2S C 0.9447(17) 0.4227(6) 0.8801(5) 0.279(6) Uani 1 1 d U . .
H3B1 H 0.9409 0.4142 0.8500 0.419 Uiso 1 1 calc R . .
H3B2 H 0.8570 0.4357 0.8897 0.419 Uiso 1 1 calc R . .
H3B3 H 0.9704 0.3882 0.8956 0.419 Uiso 1 1 calc R . .
C3S C 1.0134(15) 0.5081(5) 0.8470(4) 0.234(6) Uani 1 1 d U . .
H4B1 H 1.0500 0.4897 0.8218 0.350 Uiso 1 1 calc R . .
H4B2 H 1.0541 0.5459 0.8506 0.350 Uiso 1 1 calc R . .
H4B3 H 0.9168 0.5123 0.8439 0.350 Uiso 1 1 calc R . .
O1S O 1.124(2) 0.4789(13) 0.8971(7) 0.65(2) Uani 1 1 d . . .
O8A O 0.7378(3) -0.07154(13) 0.95535(9) 0.0533(9) Uani 1 1 d . . .
H8A H 0.7243 -0.0757 0.9811 0.080 Uiso 1 1 calc R . .
O12 O 0.7741(3) 0.11083(14) 0.53623(10) 0.0603(9) Uani 1 1 d . . .
H12C H 0.8300 0.1208 0.5543 0.090 Uiso 1 1 calc R . .
C33 C 0.6469(5) 0.10104(19) 0.55623(15) 0.0473(11) Uani 1 1 d U . .
H33A H 0.6560 0.0699 0.5771 0.057 Uiso 1 1 calc R . .
H33B H 0.5814 0.0887 0.5348 0.057 Uiso 1 1 calc R . .
O13 O 0.4706(3) 0.19220(12) 0.51689(8) 0.0471(8) Uani 1 1 d . . .
O14A O 0.0157(4) 0.30967(13) 0.57003(11) 0.0479(9) Uani 1 1 d . . .
H1A H 0.008(5) 0.303(2) 0.5478(15) 0.061(19) Uiso 1 1 d . . .
H81H H 0.746(4) 0.0053(15) 0.9291(11) 0.022(10) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6A C22A 1.397(5) . ?
O6A C23A 1.450(5) . ?
O5A C2A 1.388(4) . ?
O5A C22A 1.433(5) . ?
O10A C6A 1.387(4) . ?
O10A C28A 1.407(5) . ?
O11A C28A 1.411(5) . ?
O11A C29A 1.425(5) . ?
O13A C30A 1.413(5) . ?
O13A H13A 0.8589 . ?
O3A C4A 1.352(5) . ?
O3A H6 0.8200 . ?
O2A C3A 1.242(4) . ?
O7A C24A 1.426(5) . ?
O7A H8 0.8200 . ?
O9A C26A 1.437(5) . ?
O9A H9A 0.8682 . ?
O1A C8A 1.366(5) . ?
O1A C1A 1.372(4) . ?
O4A C13A 1.356(5) . ?
O4A C21A 1.427(6) . ?
O15A C32A 1.426(4) . ?
O15A H7H 0.8200 . ?
O12A C33A 1.416(5) . ?
O12A H3T 0.8200 . ?
O7 C24 1.423(5) . ?
O7 H7 0.8200 . ?
O6 C22 1.402(5) . ?
O6 C23 1.451(5) . ?
O5 C2 1.391(5) . ?
O5 C22 1.445(5) . ?
O10 C6 1.369(4) . ?
O10 C28 1.409(5) . ?
O11 C29 1.429(5) . ?
O11 C28 1.429(5) . ?
O1 C8 1.376(5) . ?
O1 C1 1.374(4) . ?
O14 C31 1.409(4) . ?
O14 H14 0.8654 . ?
O15 C32 1.407(4) . ?
O15 H5W 0.8200 . ?
O3 C4 1.350(5) . ?
O3 H12H 0.8200 . ?
O2 C3 1.248(5) . ?
O4 C13 1.365(6) . ?
O4 C21 1.411(7) . ?
O9 C26 1.441(4) . ?
O9 H11S 0.8200 . ?
C27A C23A 1.506(6) . ?
C27A H1H 0.9600 . ?
C27A H1 0.9600 . ?
C27A H2H 0.9600 . ?
C23A C24A 1.522(6) . ?
C23A H9 0.9800 . ?
C22A C26A 1.505(5) . ?
C22A H3H 0.9800 . ?
C2A C1A 1.347(5) . ?
C2A C3A 1.446(6) . ?
C3A C9A 1.446(5) . ?
C9A C8A 1.389(5) . ?
C9A C4A 1.402(6) . ?
C4A C5A 1.385(6) . ?
C5A C6A 1.364(6) . ?
C5A H27 0.9300 . ?
C6A C7A 1.396(6) . ?
C28A C32A 1.521(5) . ?
C28A H30 0.9800 . ?
C29A C33A 1.493(6) . ?
C29A C30A 1.540(5) . ?
C29A H100 0.9800 . ?
C33A H12A 0.9700 . ?
C33A H12B 0.9700 . ?
C30A C31A 1.514(5) . ?
C30A H3 0.9800 . ?
C24A C25A 1.496(6) . ?
C24A H13H 0.9800 . ?
C25A O8A 1.423(5) . ?
C25A C26A 1.518(6) . ?
C25A H81H 0.98(4) . ?
C26A H4 0.9800 . ?
C1A C10A 1.479(6) . ?
C8A C7A 1.393(5) . ?
C7A C16A 1.502(5) . ?
C16A C17A 1.494(6) . ?
C16A H12 0.9700 . ?
C16A H11 0.9700 . ?
C17A C18A 1.326(6) . ?
C17A H6H 0.9300 . ?
C18A C19A 1.480(6) . ?
C18A C20A 1.511(7) . ?
C19A H10S 0.9600 . ?
C19A H15 0.9600 . ?
C19A H111 0.9600 . ?
C20A H19 0.9600 . ?
C20A H18 0.9600 . ?
C20A H17 0.9600 . ?
C10A C15A 1.380(6) . ?
C10A C11A 1.391(6) . ?
C15A C14A 1.379(6) . ?
C15A H26 0.9300 . ?
C14A C13A 1.368(6) . ?
C14A H20 0.9300 . ?
C13A C12A 1.390(6) . ?
C21A H22 0.9600 . ?
C21A H23 0.9600 . ?
C21A H21 0.9600 . ?
C12A C11A 1.363(6) . ?
C12A H1T 0.9300 . ?
C11A H25 0.9300 . ?
C32A C31A 1.501(6) . ?
C32A H28 0.9800 . ?
C31A O14A 1.421(5) . ?
C31A H31A 0.9800 . ?
C24 C25 1.512(6) . ?
C24 C23 1.519(6) . ?
C24 H60 0.9800 . ?
C23 C27 1.503(6) . ?
C23 H62 0.9800 . ?
C22 C26 1.505(5) . ?
C22 H61 0.9800 . ?
C2 C1 1.350(5) . ?
C2 C3 1.439(6) . ?
C3 C9 1.446(5) . ?
C9 C8 1.385(5) . ?
C9 C4 1.407(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.390(5) . ?
C5 H42 0.9300 . ?
C6 C7 1.393(5) . ?
C28 C32 1.518(5) . ?
C28 H41 0.9800 . ?
C29 C33 1.498(6) . ?
C29 C30 1.522(5) . ?
C29 H29 0.9800 . ?
C30 O13 1.415(5) . ?
C30 C31 1.529(5) . ?
C30 H30A 0.9800 . ?
C27 H34 0.9600 . ?
C27 H63 0.9600 . ?
C27 H64 0.9600 . ?
C1 C10 1.470(6) . ?
C8 C7 1.378(5) . ?
C7 C16 1.509(5) . ?
C31 C32 1.513(5) . ?
C31 H39 0.9800 . ?
C32 H38 0.9800 . ?
C16 C17 1.503(6) . ?
C16 H51 0.9700 . ?
C16 H50 0.9700 . ?
C17 C18 1.314(6) . ?
C17 H49 0.9300 . ?
C18 C19 1.491(6) . ?
C18 C20 1.506(7) . ?
C19 H45 0.9600 . ?
C19 H43 0.9600 . ?
C19 H44 0.9600 . ?
C20 H46 0.9600 . ?
C20 H47 0.9600 . ?
C20 H48 0.9600 . ?
C10 C11 1.383(6) . ?
C10 C15 1.385(6) . ?
C11 C12 1.382(6) . ?
C11 H55 0.9300 . ?
C12 C13 1.371(7) . ?
C12 H54 0.9300 . ?
C13 C14 1.378(7) . ?
C14 C15 1.382(6) . ?
C14 H53 0.9300 . ?
C15 H52 0.9300 . ?
C26 C25 1.502(5) . ?
C26 H56 0.9800 . ?
C25 O8 1.418(5) . ?
C25 H59 0.9800 . ?
O8 H2U 0.8200 . ?
C21 H1B1 0.9600 . ?
C21 H1B2 0.9600 . ?
C21 H1B3 0.9600 . ?
C1S O1S 0.85(3) . ?
C1S C3S 1.59(2) . ?
C1S C2S 1.47(2) . ?
C2S H3B1 0.9600 . ?
C2S H3B2 0.9600 . ?
C2S H3B3 0.9600 . ?
C3S H4B1 0.9600 . ?
C3S H4B2 0.9600 . ?
C3S H4B3 0.9600 . ?
O8A H8A 0.8200 . ?
O12 C33 1.416(5) . ?
O12 H12C 0.8200 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
O13 H13 0.8617 . ?
O14A H1A 0.71(5) . ?

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
C22A O6A C23A 117.1(3) . . ?
C2A O5A C22A 116.5(3) . . ?
C6A O10A C28A 119.5(3) . . ?
C28A O11A C29A 111.8(3) . . ?
C30A O13A H13A 116.6 . . ?
C4A O3A H6 109.5 . . ?
C24A O7A H8 109.5 . . ?
C26A O9A H9A 96.3 . . ?
C8A O1A C1A 121.3(3) . . ?
C13A O4A C21A 117.6(4) . . ?
C32A O15A H7H 109.5 . . ?
C33A O12A H3T 109.5 . . ?
C24 O7 H7 109.5 . . ?
C22 O6 C23 116.2(3) . . ?
C2 O5 C22 114.7(3) . . ?
C6 O10 C28 119.9(3) . . ?
C29 O11 C28 111.2(3) . . ?
C8 O1 C1 121.6(3) . . ?
C31 O14 H14 142.9 . . ?
C32 O15 H5W 109.5 . . ?
C4 O3 H12H 109.5 . . ?
C13 O4 C21 118.4(5) . . ?
C26 O9 H11S 109.5 . . ?
C23A C27A H1H 109.5 . . ?
C23A C27A H1 109.5 . . ?
H1H C27A H1 109.5 . . ?
C23A C27A H2H 109.5 . . ?
H1H C27A H2H 109.5 . . ?
H1 C27A H2H 109.5 . . ?
O6A C23A C27A 105.7(4) . . ?
O6A C23A C24A 111.4(3) . . ?
C27A C23A C24A 112.5(4) . . ?
O6A C23A H9 109.0 . . ?
C27A C23A H9 109.0 . . ?
C24A C23A H9 109.0 . . ?
O6A C22A O5A 112.5(3) . . ?
O6A C22A C26A 112.4(3) . . ?
O5A C22A C26A 106.5(3) . . ?
O6A C22A H3H 108.5 . . ?
O5A C22A H3H 108.5 . . ?
C26A C22A H3H 108.5 . . ?
C1A C2A O5A 119.8(4) . . ?
C1A C2A C3A 121.6(4) . . ?
O5A C2A C3A 118.4(3) . . ?
O2A C3A C9A 122.1(4) . . ?
O2A C3A C2A 122.9(4) . . ?
C9A C3A C2A 115.0(3) . . ?
C8A C9A C4A 117.9(4) . . ?
C8A C9A C3A 121.1(4) . . ?
C4A C9A C3A 121.0(4) . . ?
O3A C4A C5A 119.3(4) . . ?
O3A C4A C9A 120.9(4) . . ?
C5A C4A C9A 119.8(4) . . ?
C6A C5A C4A 119.8(4) . . ?
C6A C5A H27 120.1 . . ?
C4A C5A H27 120.1 . . ?
C5A C6A O10A 122.2(4) . . ?
C5A C6A C7A 123.6(4) . . ?
O10A C6A C7A 114.1(3) . . ?
O10A C28A O11A 108.8(3) . . ?
O10A C28A C32A 106.4(3) . . ?
O11A C28A C32A 109.0(3) . . ?
O10A C28A H30 110.8 . . ?
O11A C28A H30 110.8 . . ?
C32A C28A H30 110.8 . . ?
O11A C29A C33A 109.0(3) . . ?
O11A C29A C30A 108.5(3) . . ?
C33A C29A C30A 113.7(3) . . ?
O11A C29A H100 108.5 . . ?
C33A C29A H100 108.5 . . ?
C30A C29A H100 108.5 . . ?
O12A C33A C29A 110.2(3) . . ?
O12A C33A H12A 109.6 . . ?
C29A C33A H12A 109.6 . . ?
O12A C33A H12B 109.6 . . ?
C29A C33A H12B 109.6 . . ?
H12A C33A H12B 108.1 . . ?
O13A C30A C31A 110.7(3) . . ?
O13A C30A C29A 110.9(3) . . ?
C31A C30A C29A 110.4(3) . . ?
O13A C30A H3 108.2 . . ?
C31A C30A H3 108.2 . . ?
C29A C30A H3 108.2 . . ?
O7A C24A C25A 108.8(4) . . ?
O7A C24A C23A 108.3(4) . . ?
C25A C24A C23A 110.0(3) . . ?
O7A C24A H13H 109.9 . . ?
C25A C24A H13H 109.9 . . ?
C23A C24A H13H 109.9 . . ?
O8A C25A C24A 111.8(3) . . ?
O8A C25A C26A 109.4(4) . . ?
C24A C25A C26A 109.7(4) . . ?
O8A C25A H81H 106(2) . . ?
C24A C25A H81H 110(2) . . ?
C26A C25A H81H 109(2) . . ?
O9A C26A C22A 105.5(3) . . ?
O9A C26A C25A 111.2(3) . . ?
C22A C26A C25A 111.5(3) . . ?
O9A C26A H4 109.5 . . ?
C22A C26A H4 109.5 . . ?
C25A C26A H4 109.5 . . ?
C2A C1A O1A 121.1(4) . . ?
C2A C1A C10A 128.1(4) . . ?
O1A C1A C10A 110.8(3) . . ?
O1A C8A C7A 116.2(3) . . ?
O1A C8A C9A 119.8(3) . . ?
C7A C8A C9A 124.0(4) . . ?
C8A C7A C6A 114.9(4) . . ?
C8A C7A C16A 123.3(4) . . ?
C6A C7A C16A 121.7(3) . . ?
C17A C16A C7A 111.6(4) . . ?
C17A C16A H12 109.3 . . ?
C7A C16A H12 109.3 . . ?
C17A C16A H11 109.3 . . ?
C7A C16A H11 109.3 . . ?
H12 C16A H11 108.0 . . ?
C18A C17A C16A 129.3(4) . . ?
C18A C17A H6H 115.4 . . ?
C16A C17A H6H 115.4 . . ?
C17A C18A C19A 124.3(4) . . ?
C17A C18A C20A 120.6(5) . . ?
C19A C18A C20A 115.1(4) . . ?
C18A C19A H10S 109.5 . . ?
C18A C19A H15 109.5 . . ?
H10S C19A H15 109.5 . . ?
C18A C19A H111 109.5 . . ?
H10S C19A H111 109.5 . . ?
H15 C19A H111 109.5 . . ?
C18A C20A H19 109.5 . . ?
C18A C20A H18 109.5 . . ?
H19 C20A H18 109.5 . . ?
C18A C20A H17 109.5 . . ?
H19 C20A H17 109.5 . . ?
H18 C20A H17 109.5 . . ?
C15A C10A C11A 117.5(4) . . ?
C15A C10A C1A 122.5(4) . . ?
C11A C10A C1A 120.0(4) . . ?
C10A C15A C14A 121.8(4) . . ?
C10A C15A H26 119.1 . . ?
C14A C15A H26 119.1 . . ?
C13A C14A C15A 120.2(4) . . ?
C13A C14A H20 119.9 . . ?
C15A C14A H20 119.9 . . ?
O4A C13A C14A 125.2(4) . . ?
O4A C13A C12A 116.3(4) . . ?
C14A C13A C12A 118.5(4) . . ?
O4A C21A H22 109.5 . . ?
O4A C21A H23 109.5 . . ?
H22 C21A H23 109.5 . . ?
O4A C21A H21 109.5 . . ?
H22 C21A H21 109.5 . . ?
H23 C21A H21 109.5 . . ?
C11A C12A C13A 121.3(4) . . ?
C11A C12A H1T 119.4 . . ?
C13A C12A H1T 119.4 . . ?
C12A C11A C10A 120.7(4) . . ?
C12A C11A H25 119.6 . . ?
C10A C11A H25 119.6 . . ?
O15A C32A C31A 110.9(3) . . ?
O15A C32A C28A 110.2(3) . . ?
C31A C32A C28A 108.9(3) . . ?
O15A C32A H28 108.9 . . ?
C31A C32A H28 108.9 . . ?
C28A C32A H28 108.9 . . ?
O14A C31A C32A 108.2(3) . . ?
O14A C31A C30A 111.7(3) . . ?
C32A C31A C30A 110.6(3) . . ?
O14A C31A H31A 108.7 . . ?
C32A C31A H31A 108.7 . . ?
C30A C31A H31A 108.7 . . ?
O7 C24 C25 113.5(3) . . ?
O7 C24 C23 108.8(3) . . ?
C25 C24 C23 109.8(3) . . ?
O7 C24 H60 108.2 . . ?
C25 C24 H60 108.2 . . ?
C23 C24 H60 108.2 . . ?
O6 C23 C27 105.4(3) . . ?
O6 C23 C24 110.3(3) . . ?
C27 C23 C24 113.9(4) . . ?
O6 C23 H62 109.0 . . ?
C27 C23 H62 109.0 . . ?
C24 C23 H62 109.0 . . ?
O6 C22 O5 109.4(3) . . ?
O6 C22 C26 113.9(3) . . ?
O5 C22 C26 107.8(3) . . ?
O6 C22 H61 108.5 . . ?
O5 C22 H61 108.5 . . ?
C26 C22 H61 108.5 . . ?
C1 C2 O5 119.3(4) . . ?
C1 C2 C3 122.8(4) . . ?
O5 C2 C3 117.9(3) . . ?
O2 C3 C2 123.1(4) . . ?
O2 C3 C9 121.6(4) . . ?
C2 C3 C9 115.1(4) . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C3 120.5(4) . . ?
C4 C9 C3 122.2(4) . . ?
O3 C4 C5 119.3(4) . . ?
O3 C4 C9 120.6(4) . . ?
C5 C4 C9 120.1(4) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H42 120.3 . . ?
C6 C5 H42 120.3 . . ?
O10 C6 C7 114.6(3) . . ?
O10 C6 C5 122.8(4) . . ?
C7 C6 C5 122.7(4) . . ?
O10 C28 O11 106.9(3) . . ?
O10 C28 C32 107.3(3) . . ?
O11 C28 C32 109.0(3) . . ?
O10 C28 H41 111.1 . . ?
O11 C28 H41 111.1 . . ?
C32 C28 H41 111.1 . . ?
O11 C29 C33 107.5(3) . . ?
O11 C29 C30 109.1(3) . . ?
C33 C29 C30 114.6(3) . . ?
O11 C29 H29 108.5 . . ?
C33 C29 H29 108.5 . . ?
C30 C29 H29 108.5 . . ?
O13 C30 C29 111.5(3) . . ?
O13 C30 C31 110.8(3) . . ?
C29 C30 C31 109.0(3) . . ?
O13 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C23 C27 H34 109.5 . . ?
C23 C27 H63 109.5 . . ?
H34 C27 H63 109.5 . . ?
C23 C27 H64 109.5 . . ?
H34 C27 H64 109.5 . . ?
H63 C27 H64 109.5 . . ?
C2 C1 O1 119.7(4) . . ?
C2 C1 C10 131.7(4) . . ?
O1 C1 C10 108.6(3) . . ?
O1 C8 C7 115.1(3) . . ?
O1 C8 C9 120.0(3) . . ?
C7 C8 C9 124.9(4) . . ?
C8 C7 C6 115.5(4) . . ?
C8 C7 C16 121.6(4) . . ?
C6 C7 C16 122.8(3) . . ?
O14 C31 C32 107.2(3) . . ?
O14 C31 C30 113.2(3) . . ?
C32 C31 C30 110.9(3) . . ?
O14 C31 H39 108.5 . . ?
C32 C31 H39 108.5 . . ?
C30 C31 H39 108.5 . . ?
O15 C32 C31 110.9(3) . . ?
O15 C32 C28 109.9(3) . . ?
C31 C32 C28 108.3(3) . . ?
O15 C32 H38 109.2 . . ?
C31 C32 H38 109.2 . . ?
C28 C32 H38 109.2 . . ?
C17 C16 C7 111.4(3) . . ?
C17 C16 H51 109.3 . . ?
C7 C16 H51 109.3 . . ?
C17 C16 H50 109.3 . . ?
C7 C16 H50 109.3 . . ?
H51 C16 H50 108.0 . . ?
C18 C17 C16 126.9(4) . . ?
C18 C17 H49 116.5 . . ?
C16 C17 H49 116.5 . . ?
C17 C18 C19 124.9(4) . . ?
C17 C18 C20 121.4(4) . . ?
C19 C18 C20 113.7(4) . . ?
C18 C19 H45 109.5 . . ?
C18 C19 H43 109.5 . . ?
H45 C19 H43 109.5 . . ?
C18 C19 H44 109.5 . . ?
H45 C19 H44 109.5 . . ?
H43 C19 H44 109.5 . . ?
C18 C20 H46 109.5 . . ?
C18 C20 H47 109.5 . . ?
H46 C20 H47 109.5 . . ?
C18 C20 H48 109.5 . . ?
H46 C20 H48 109.5 . . ?
H47 C20 H48 109.5 . . ?
C11 C10 C15 118.1(4) . . ?
C11 C10 C1 118.5(4) . . ?
C15 C10 C1 123.4(4) . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 H55 118.8 . . ?
C12 C11 H55 118.8 . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 H54 120.9 . . ?
C11 C12 H54 120.9 . . ?
O4 C13 C12 123.9(5) . . ?
O4 C13 C14 115.1(5) . . ?
C12 C13 C14 121.1(5) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H53 120.1 . . ?
C15 C14 H53 120.1 . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H52 119.8 . . ?
C14 C15 H52 119.8 . . ?
O9 C26 C25 110.6(3) . . ?
O9 C26 C22 106.3(3) . . ?
C25 C26 C22 112.2(3) . . ?
O9 C26 H56 109.2 . . ?
C25 C26 H56 109.2 . . ?
C22 C26 H56 109.2 . . ?
O8 C25 C26 111.4(3) . . ?
O8 C25 C24 113.2(3) . . ?
C26 C25 C24 110.8(3) . . ?
O8 C25 H59 107.0 . . ?
C26 C25 H59 107.0 . . ?
C24 C25 H59 107.0 . . ?
C25 O8 H2U 109.5 . . ?
O4 C21 H1B1 109.5 . . ?
O4 C21 H1B2 109.5 . . ?
H1B1 C21 H1B2 109.5 . . ?
O4 C21 H1B3 109.5 . . ?
H1B1 C21 H1B3 109.5 . . ?
H1B2 C21 H1B3 109.5 . . ?
O1S C1S C3S 107(3) . . ?
O1S C1S C2S 149(3) . . ?
C3S C1S C2S 98.1(19) . . ?
C1S C2S H3B1 109.5 . . ?
C1S C2S H3B2 109.5 . . ?
H3B1 C2S H3B2 109.5 . . ?
C1S C2S H3B3 109.5 . . ?
H3B1 C2S H3B3 109.5 . . ?
H3B2 C2S H3B3 109.5 . . ?
C1S C3S H4B1 109.5 . . ?
C1S C3S H4B2 109.5 . . ?
H4B1 C3S H4B2 109.5 . . ?
C1S C3S H4B3 109.5 . . ?
H4B1 C3S H4B3 109.5 . . ?
H4B2 C3S H4B3 109.5 . . ?
C25A O8A H8A 109.5 . . ?
C33 O12 H12C 109.5 . . ?
O12 C33 C29 111.6(4) . . ?
O12 C33 H33A 109.3 . . ?
C29 C33 H33A 109.3 . . ?
O12 C33 H33B 109.3 . . ?
C29 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C30 O13 H13 141.7 . . ?
C31A O14A H1A 109(4) . . ?

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
C22A O6A C23A C27A -174.0(3) . . . . ?
C22A O6A C23A C24A -51.5(5) . . . . ?
C23A O6A C22A O5A -70.1(4) . . . . ?
C23A O6A C22A C26A 50.1(5) . . . . ?
C2A O5A C22A O6A -83.3(4) . . . . ?
C2A O5A C22A C26A 153.2(3) . . . . ?
C22A O5A C2A C1A 127.5(4) . . . . ?
C22A O5A C2A C3A -56.6(5) . . . . ?
C1A C2A C3A O2A 176.7(5) . . . . ?
O5A C2A C3A O2A 1.0(6) . . . . ?
C1A C2A C3A C9A -4.3(6) . . . . ?
O5A C2A C3A C9A -180.0(4) . . . . ?
O2A C3A C9A C8A -176.0(4) . . . . ?
C2A C3A C9A C8A 5.0(6) . . . . ?
O2A C3A C9A C4A 2.4(7) . . . . ?
C2A C3A C9A C4A -176.6(4) . . . . ?
C8A C9A C4A O3A -179.9(4) . . . . ?
C3A C9A C4A O3A 1.6(7) . . . . ?
C8A C9A C4A C5A 1.4(7) . . . . ?
C3A C9A C4A C5A -177.1(5) . . . . ?
O3A C4A C5A C6A -178.7(5) . . . . ?
C9A C4A C5A C6A 0.0(7) . . . . ?
C4A C5A C6A O10A 177.3(4) . . . . ?
C4A C5A C6A C7A -1.4(7) . . . . ?
C28A O10A C6A C5A 16.2(6) . . . . ?
C28A O10A C6A C7A -165.0(4) . . . . ?
C6A O10A C28A O11A -74.8(4) . . . . ?
C6A O10A C28A C32A 167.9(3) . . . . ?
C29A O11A C28A O10A 177.6(3) . . . . ?
C29A O11A C28A C32A -66.7(4) . . . . ?
C28A O11A C29A C33A -172.2(3) . . . . ?
C28A O11A C29A C30A 63.5(4) . . . . ?
O11A C29A C33A O12A -63.7(4) . . . . ?
C30A C29A C33A O12A 57.4(5) . . . . ?
O11A C29A C30A O13A -178.4(3) . . . . ?
C33A C29A C30A O13A 60.2(5) . . . . ?
O11A C29A C30A C31A -55.3(4) . . . . ?
C33A C29A C30A C31A -176.7(4) . . . . ?
O6A C23A C24A O7A 172.4(3) . . . . ?
C27A C23A C24A O7A -69.1(5) . . . . ?
O6A C23A C24A C25A 53.5(5) . . . . ?
C27A C23A C24A C25A 172.1(4) . . . . ?
O7A C24A C25A O8A 63.4(5) . . . . ?
C23A C24A C25A O8A -178.1(4) . . . . ?
O7A C24A C25A C26A -175.0(3) . . . . ?
C23A C24A C25A C26A -56.5(5) . . . . ?
O6A C22A C26A O9A 69.8(4) . . . . ?
O5A C22A C26A O9A -166.7(3) . . . . ?
O6A C22A C26A C25A -51.1(5) . . . . ?
O5A C22A C26A C25A 72.4(4) . . . . ?
O8A C25A C26A O9A 60.9(4) . . . . ?
C24A C25A C26A O9A -62.1(4) . . . . ?
O8A C25A C26A C22A 178.4(3) . . . . ?
C24A C25A C26A C22A 55.4(5) . . . . ?
O5A C2A C1A O1A 176.5(3) . . . . ?
C3A C2A C1A O1A 0.8(7) . . . . ?
O5A C2A C1A C10A -3.0(7) . . . . ?
C3A C2A C1A C10A -178.6(4) . . . . ?
C8A O1A C1A C2A 2.3(6) . . . . ?
C8A O1A C1A C10A -178.2(3) . . . . ?
C1A O1A C8A C7A 179.3(4) . . . . ?
C1A O1A C8A C9A -1.5(6) . . . . ?
C4A C9A C8A O1A 179.3(4) . . . . ?
C3A C9A C8A O1A -2.3(6) . . . . ?
C4A C9A C8A C7A -1.6(7) . . . . ?
C3A C9A C8A C7A 176.9(4) . . . . ?
O1A C8A C7A C6A 179.5(4) . . . . ?
C9A C8A C7A C6A 0.3(6) . . . . ?
O1A C8A C7A C16A -4.4(6) . . . . ?
C9A C8A C7A C16A 176.4(4) . . . . ?
C5A C6A C7A C8A 1.2(7) . . . . ?
O10A C6A C7A C8A -177.6(4) . . . . ?
C5A C6A C7A C16A -175.0(5) . . . . ?
O10A C6A C7A C16A 6.2(6) . . . . ?
C8A C7A C16A C17A -98.9(5) . . . . ?
C6A C7A C16A C17A 77.0(5) . . . . ?
C7A C16A C17A C18A -139.3(5) . . . . ?
C16A C17A C18A C19A -1.3(8) . . . . ?
C16A C17A C18A C20A -178.7(5) . . . . ?
C2A C1A C10A C15A 25.0(7) . . . . ?
O1A C1A C10A C15A -154.5(4) . . . . ?
C2A C1A C10A C11A -154.4(5) . . . . ?
O1A C1A C10A C11A 26.1(6) . . . . ?
C11A C10A C15A C14A -0.1(7) . . . . ?
C1A C10A C15A C14A -179.5(4) . . . . ?
C10A C15A C14A C13A -0.2(7) . . . . ?
C21A O4A C13A C14A -0.1(8) . . . . ?
C21A O4A C13A C12A 179.7(5) . . . . ?
C15A C14A C13A O4A -179.9(4) . . . . ?
C15A C14A C13A C12A 0.4(7) . . . . ?
O4A C13A C12A C11A 179.8(5) . . . . ?
C14A C13A C12A C11A -0.4(7) . . . . ?
C13A C12A C11A C10A 0.1(8) . . . . ?
C15A C10A C11A C12A 0.1(7) . . . . ?
C1A C10A C11A C12A 179.5(4) . . . . ?
O10A C28A C32A O15A -60.6(4) . . . . ?
O11A C28A C32A O15A -177.8(3) . . . . ?
O10A C28A C32A C31A 177.5(3) . . . . ?
O11A C28A C32A C31A 60.3(4) . . . . ?
O15A C32A C31A O14A 61.6(4) . . . . ?
C28A C32A C31A O14A -177.0(3) . . . . ?
O15A C32A C31A C30A -175.7(3) . . . . ?
C28A C32A C31A C30A -54.3(4) . . . . ?
O13A C30A C31A O14A -63.7(4) . . . . ?
C29A C30A C31A O14A 173.1(3) . . . . ?
O13A C30A C31A C32A 175.7(3) . . . . ?
C29A C30A C31A C32A 52.5(5) . . . . ?
C22 O6 C23 C27 -177.5(3) . . . . ?
C22 O6 C23 C24 -54.2(4) . . . . ?
O7 C24 C23 O6 -179.2(3) . . . . ?
C25 C24 C23 O6 56.0(4) . . . . ?
O7 C24 C23 C27 -60.9(5) . . . . ?
C25 C24 C23 C27 174.3(4) . . . . ?
C23 O6 C22 O5 -70.9(4) . . . . ?
C23 O6 C22 C26 49.8(5) . . . . ?
C2 O5 C22 O6 -109.1(4) . . . . ?
C2 O5 C22 C26 126.6(3) . . . . ?
C22 O5 C2 C1 127.3(4) . . . . ?
C22 O5 C2 C3 -55.2(5) . . . . ?
C1 C2 C3 O2 -179.7(4) . . . . ?
O5 C2 C3 O2 2.9(6) . . . . ?
C1 C2 C3 C9 -3.4(6) . . . . ?
O5 C2 C3 C9 179.2(4) . . . . ?
O2 C3 C9 C8 -177.0(4) . . . . ?
C2 C3 C9 C8 6.6(6) . . . . ?
O2 C3 C9 C4 0.2(7) . . . . ?
C2 C3 C9 C4 -176.2(4) . . . . ?
C8 C9 C4 O3 -177.4(4) . . . . ?
C3 C9 C4 O3 5.2(6) . . . . ?
C8 C9 C4 C5 3.5(6) . . . . ?
C3 C9 C4 C5 -173.8(4) . . . . ?
O3 C4 C5 C6 -179.7(4) . . . . ?
C9 C4 C5 C6 -0.7(7) . . . . ?
C28 O10 C6 C7 -172.3(3) . . . . ?
C28 O10 C6 C5 8.9(6) . . . . ?
C4 C5 C6 O10 175.9(4) . . . . ?
C4 C5 C6 C7 -2.9(7) . . . . ?
C6 O10 C28 O11 -68.7(4) . . . . ?
C6 O10 C28 C32 174.5(3) . . . . ?
C29 O11 C28 O10 177.9(3) . . . . ?
C29 O11 C28 C32 -66.3(4) . . . . ?
C28 O11 C29 C33 -170.3(3) . . . . ?
C28 O11 C29 C30 64.9(4) . . . . ?
O11 C29 C30 O13 -179.8(3) . . . . ?
C33 C29 C30 O13 59.6(5) . . . . ?
O11 C29 C30 C31 -57.2(4) . . . . ?
C33 C29 C30 C31 -177.8(4) . . . . ?
O5 C2 C1 O1 175.8(3) . . . . ?
C3 C2 C1 O1 -1.6(6) . . . . ?
O5 C2 C1 C10 -4.5(7) . . . . ?
C3 C2 C1 C10 178.1(4) . . . . ?
C8 O1 C1 C2 3.7(6) . . . . ?
C8 O1 C1 C10 -176.1(3) . . . . ?
C1 O1 C8 C7 -179.5(4) . . . . ?
C1 O1 C8 C9 -0.4(6) . . . . ?
C4 C9 C8 O1 177.7(4) . . . . ?
C3 C9 C8 O1 -4.9(6) . . . . ?
C4 C9 C8 C7 -3.2(6) . . . . ?
C3 C9 C8 C7 174.1(4) . . . . ?
O1 C8 C7 C6 179.0(4) . . . . ?
C9 C8 C7 C6 -0.1(6) . . . . ?
O1 C8 C7 C16 -5.3(6) . . . . ?
C9 C8 C7 C16 175.6(4) . . . . ?
O10 C6 C7 C8 -175.6(4) . . . . ?
C5 C6 C7 C8 3.2(6) . . . . ?
O10 C6 C7 C16 8.8(6) . . . . ?
C5 C6 C7 C16 -172.4(4) . . . . ?
O13 C30 C31 O14 -62.5(5) . . . . ?
C29 C30 C31 O14 174.5(3) . . . . ?
O13 C30 C31 C32 177.0(3) . . . . ?
C29 C30 C31 C32 53.9(4) . . . . ?
O14 C31 C32 O15 60.4(4) . . . . ?
C30 C31 C32 O15 -175.6(3) . . . . ?
O14 C31 C32 C28 -178.9(3) . . . . ?
C30 C31 C32 C28 -54.9(4) . . . . ?
O10 C28 C32 O15 -63.4(4) . . . . ?
O11 C28 C32 O15 -178.9(3) . . . . ?
O10 C28 C32 C31 175.3(3) . . . . ?
O11 C28 C32 C31 59.8(4) . . . . ?
C8 C7 C16 C17 -80.2(5) . . . . ?
C6 C7 C16 C17 95.1(5) . . . . ?
C7 C16 C17 C18 -132.2(5) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C16 C17 C18 C20 177.0(4) . . . . ?
C2 C1 C10 C11 -156.0(5) . . . . ?
O1 C1 C10 C11 23.7(5) . . . . ?
C2 C1 C10 C15 25.3(7) . . . . ?
O1 C1 C10 C15 -155.0(4) . . . . ?
C15 C10 C11 C12 0.1(7) . . . . ?
C1 C10 C11 C12 -178.6(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C21 O4 C13 C12 -3.6(9) . . . . ?
C21 O4 C13 C14 176.2(6) . . . . ?
C11 C12 C13 O4 178.8(5) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
O4 C13 C14 C15 -178.8(5) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C1 C10 C15 C14 178.6(4) . . . . ?
C13 C14 C15 C10 -0.4(7) . . . . ?
O6 C22 C26 O9 73.6(4) . . . . ?
O5 C22 C26 O9 -164.8(3) . . . . ?
O6 C22 C26 C25 -47.4(4) . . . . ?
O5 C22 C26 C25 74.2(4) . . . . ?
O9 C26 C25 O8 59.6(4) . . . . ?
C22 C26 C25 O8 178.1(3) . . . . ?
O9 C26 C25 C24 -67.4(4) . . . . ?
C22 C26 C25 C24 51.1(4) . . . . ?
O7 C24 C25 O8 56.0(5) . . . . ?
C23 C24 C25 O8 178.1(3) . . . . ?
O7 C24 C25 C26 -178.0(3) . . . . ?
C23 C24 C25 C26 -55.9(5) . . . . ?
O11 C29 C33 O12 -59.0(4) . . . . ?
C30 C29 C33 O12 62.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.79
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_mo_2015288_0m
_database_code_depnum_ccdc_archive 'CCDC 1409990'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H92 O34'
_chemical_formula_weight         1525.48
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.7888(2)
_cell_length_b                   22.9845(6)
_cell_length_c                   31.9792(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7195.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37209
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         27.52
_reflns_number_total             16450
_reflns_number_gt                11534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.7064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.9(8)
_refine_ls_number_reflns         16450
_refine_ls_number_parameters     981
_refine_ls_number_restraints     1380
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O14 O 0.0111(2) 0.70095(10) 0.42770(7) 0.0175(5) Uani 1 1 d . A 23
H14 H 0.0655 0.6769 0.4186 0.026 Uiso 1 1 calc R A 23
O10 O 0.2969(2) 0.79836(10) 0.33157(7) 0.0148(5) Uani 1 1 d . A 23
O5 O 0.6154(2) 0.96546(10) 0.14709(7) 0.0159(5) Uani 1 1 d . A 23
O8 O 0.7419(3) 1.09083(11) 0.05589(8) 0.0253(6) Uani 1 1 d . A 23
H8 H 0.7281 1.0926 0.0306 0.038 Uiso 1 1 calc R A 23
O13 O -0.0455(2) 0.81233(10) 0.46654(7) 0.0181(5) Uani 1 1 d . A 23
H13 H -0.0668 0.7817 0.4780 0.027 Uiso 1 1 calc R A 23
O11 O 0.2238(2) 0.84667(10) 0.39033(7) 0.0132(5) Uani 1 1 d . A 23
O1 O 0.5397(2) 0.83604(10) 0.20852(7) 0.0137(5) Uani 1 1 d . A 23
O6 O 0.4681(3) 0.95848(11) 0.08946(7) 0.0216(6) Uani 1 1 d . A 23
O7 O 0.7139(3) 0.98637(12) 0.00559(8) 0.0308(7) Uani 1 1 d . A 23
H103 H 0.7902 0.9985 0.0116 0.046 Uiso 1 1 calc R A 23
O9 O 0.4706(3) 1.08478(11) 0.09016(8) 0.0232(6) Uani 1 1 d . A 23
H115 H 0.5008 1.1157 0.0812 0.035 Uiso 1 1 calc R A 23
O2 O 0.4568(3) 1.00965(10) 0.21173(7) 0.0213(5) Uani 1 1 d . A 23
O3 O 0.3109(3) 0.99298(10) 0.27795(8) 0.0263(6) Uani 1 1 d . A 23
H12 H 0.3446 1.0109 0.2583 0.039 Uiso 1 1 calc R A 23
O4 O 0.8570(3) 0.74817(12) 0.05029(9) 0.0388(8) Uani 1 1 d . A 23
O15 O 0.1127(2) 0.70819(10) 0.34496(7) 0.0156(5) Uani 1 1 d . A 23
O11A O 0.8130(2) 0.15960(10) 0.89928(7) 0.0136(5) Uani 1 1 d . B 23
O10A O 0.7537(2) 0.21153(10) 0.84107(7) 0.0146(5) Uani 1 1 d . B 23
O5A O 0.4197(2) 0.03188(10) 0.66666(7) 0.0171(5) Uani 1 1 d . B 23
O6A O 0.5202(2) 0.02584(10) 0.60082(7) 0.0171(5) Uani 1 1 d . B 23
O7A O 0.2544(2) -0.05700(11) 0.54567(7) 0.0206(5) Uani 1 1 d . B 23
H113 H 0.1955 -0.0750 0.5585 0.031 Uiso 1 1 calc R B 23
O2A O 0.6003(3) -0.00674(10) 0.72717(7) 0.0213(5) Uani 1 1 d . B 23
O3A O 0.7721(3) 0.01687(10) 0.78709(7) 0.0223(6) Uani 1 1 d . B 23
H22 H 0.7377 -0.0023 0.7682 0.033 Uiso 1 1 calc R B 23
O13A O 1.0394(3) 0.19209(10) 0.98814(7) 0.0183(5) Uani 1 1 d . B 23
H13A H 1.0150 0.1653 1.0033 0.028 Uiso 1 1 calc R B 23
O14A O 0.9898(3) 0.30562(10) 0.94982(7) 0.0210(6) Uani 1 1 d . B 23
O15A O 0.9249(3) 0.30253(10) 0.86446(7) 0.0186(5) Uani 1 1 d . B 23
H25 H 0.9987 0.3153 0.8724 0.028 Uiso 1 1 calc R B 23
O12A O 0.7384(3) 0.10295(11) 0.97258(7) 0.0219(6) Uani 1 1 d . B 23
O1A O 0.5016(2) 0.16555(10) 0.72227(7) 0.0164(5) Uani 1 1 d . B 23
O4A O 0.1808(3) 0.24904(13) 0.56483(9) 0.0385(8) Uani 1 1 d . B 23
O9A O 0.5935(2) -0.09440(10) 0.62522(7) 0.0165(5) Uani 1 1 d . B 23
O8A O 0.3201(2) -0.13436(10) 0.61428(8) 0.0187(5) Uani 1 1 d . B 23
H10C H 0.3763 -0.1525 0.6281 0.028 Uiso 1 1 calc R B 23
O2S O -0.0317(3) 0.48702(12) 0.13244(9) 0.0314(7) Uani 1 1 d . C 23
O1S O 0.0809(3) 0.59892(12) 0.11814(9) 0.0320(7) Uani 1 1 d . C 23
O4S O 1.0504(3) 0.49628(14) 0.62258(10) 0.0440(8) Uani 1 1 d . D 23
C30 C 0.0336(3) 0.75552(14) 0.40770(10) 0.0130(6) Uani 1 1 d U A 23
H24 H -0.0491 0.7668 0.3925 0.016 Uiso 1 1 calc R A 23
C29 C 0.1506(3) 0.74883(14) 0.37688(10) 0.0127(6) Uani 1 1 d U A 23
H109 H 0.2311 0.7341 0.3917 0.015 Uiso 1 1 calc R A 23
C28 C 0.1843(3) 0.80816(14) 0.35785(10) 0.0138(6) Uani 1 1 d U A 23
H107 H 0.1065 0.8237 0.3421 0.017 Uiso 1 1 calc R A 23
C6 C 0.3337(3) 0.83938(14) 0.30180(10) 0.0133(6) Uani 1 1 d U A 23
C7 C 0.4162(3) 0.81716(14) 0.27011(10) 0.0141(5) Uani 1 1 d U A 23
C8 C 0.4604(3) 0.85740(14) 0.24051(10) 0.0134(5) Uani 1 1 d U A 23
C9 C 0.4291(3) 0.91660(15) 0.24220(10) 0.0153(6) Uani 1 1 d U A 23
C3 C 0.4814(3) 0.95638(15) 0.21088(10) 0.0150(6) Uani 1 1 d U A 23
C2 C 0.5622(3) 0.92949(14) 0.17797(10) 0.0143(6) Uani 1 1 d U A 23
C22 C 0.5150(4) 0.99459(15) 0.12179(10) 0.0177(6) Uani 1 1 d U A 23
H9 H 0.4372 1.0048 0.1396 0.021 Uiso 1 1 calc R A 23
C23 C 0.5799(4) 1.05042(15) 0.10607(11) 0.0175(6) Uani 1 1 d U A 23
H4 H 0.6238 1.0708 0.1294 0.021 Uiso 1 1 calc R A 23
C24 C 0.6854(4) 1.03771(15) 0.07210(11) 0.0186(7) Uani 1 1 d U A 23
H5 H 0.7595 1.0146 0.0843 0.022 Uiso 1 1 calc R A 23
C31 C 0.0679(3) 0.80257(14) 0.43970(9) 0.0122(6) Uani 1 1 d U A 23
H3 H 0.1448 0.7890 0.4567 0.015 Uiso 1 1 calc R A 23
C32 C 0.1103(3) 0.85864(14) 0.41786(10) 0.0128(6) Uani 1 1 d U A 23
H27 H 0.0333 0.8726 0.4010 0.015 Uiso 1 1 calc R A 23
C1 C 0.5881(3) 0.87158(15) 0.17752(10) 0.0148(5) Uani 1 1 d U A 23
C25 C 0.6197(4) 1.00284(16) 0.03733(11) 0.0206(7) Uani 1 1 d U A 23
H114 H 0.5441 1.0250 0.0250 0.025 Uiso 1 1 calc R A 23
C4 C 0.3443(4) 0.93630(15) 0.27497(11) 0.0176(6) Uani 1 1 d U A 23
C5 C 0.2969(4) 0.89785(15) 0.30486(10) 0.0167(6) Uani 1 1 d U A 23
H10 H 0.2416 0.9107 0.3266 0.020 Uiso 1 1 calc R A 23
C10 C 0.6618(4) 0.83815(15) 0.14549(11) 0.0166(6) Uani 1 1 d U A 23
C11 C 0.6214(4) 0.78147(15) 0.13638(11) 0.0202(6) Uani 1 1 d U A 23
H104 H 0.5510 0.7646 0.1517 0.024 Uiso 1 1 calc R A 23
C12 C 0.6841(4) 0.74955(17) 0.10477(11) 0.0251(7) Uani 1 1 d U A 23
H150 H 0.6555 0.7119 0.0987 0.030 Uiso 1 1 calc R A 23
C13 C 0.7898(4) 0.77479(16) 0.08252(12) 0.0246(7) Uani 1 1 d U A 23
C14 C 0.8337(4) 0.83017(17) 0.09200(12) 0.0243(7) Uani 1 1 d U A 23
H106 H 0.9064 0.8462 0.0773 0.029 Uiso 1 1 calc R A 23
C15 C 0.7707(4) 0.86212(16) 0.12319(11) 0.0201(6) Uani 1 1 d U A 23
H11 H 0.8010 0.8995 0.1293 0.024 Uiso 1 1 calc R A 23
C16 C 0.4457(3) 0.75259(14) 0.26618(10) 0.0131(6) Uani 1 1 d U A 23
H15 H 0.5280 0.7470 0.2498 0.016 Uiso 1 1 calc R A 23
H16 H 0.4613 0.7363 0.2937 0.016 Uiso 1 1 calc R A 23
C17 C 0.3288(4) 0.72125(15) 0.24565(10) 0.0164(6) Uani 1 1 d U A 23
H17 H 0.2842 0.7414 0.2245 0.020 Uiso 1 1 calc R A 23
C18 C 0.2811(4) 0.66837(15) 0.25396(11) 0.0178(7) Uani 1 1 d U A 23
C19 C 0.3382(4) 0.62865(16) 0.28726(12) 0.0226(8) Uani 1 1 d U A 23
H20 H 0.3852 0.6514 0.3079 0.034 Uiso 1 1 calc R A 23
H18 H 0.4007 0.6016 0.2748 0.034 Uiso 1 1 calc R A 23
H19 H 0.2648 0.6077 0.3003 0.034 Uiso 1 1 calc R A 23
C20 C 0.1660(4) 0.64303(17) 0.22899(13) 0.0280(8) Uani 1 1 d U A 23
H21 H 0.2003 0.6126 0.2113 0.042 Uiso 1 1 calc R A 23
H111 H 0.1255 0.6729 0.2120 0.042 Uiso 1 1 calc R A 23
H110 H 0.0984 0.6274 0.2476 0.042 Uiso 1 1 calc R A 23
C33 C 0.1531(3) 0.90679(15) 0.44761(10) 0.0143(6) Uani 1 1 d U A 23
H31A H 0.1762 0.9414 0.4318 0.017 Uiso 1 1 calc R A 23
H31B H 0.0778 0.9162 0.4661 0.017 Uiso 1 1 calc R A 23
C31A C 0.9386(3) 0.20189(14) 0.95674(10) 0.0135(6) Uani 1 1 d U B 23
H30 H 0.8522 0.2122 0.9703 0.016 Uiso 1 1 calc R B 23
C32A C 0.9164(3) 0.14736(14) 0.92997(10) 0.0136(6) Uani 1 1 d U B 23
H35 H 1.0019 0.1382 0.9155 0.016 Uiso 1 1 calc R B 23
C28A C 0.8588(3) 0.20197(14) 0.87026(10) 0.0132(6) Uani 1 1 d U B 23
H38 H 0.9431 0.1894 0.8564 0.016 Uiso 1 1 calc R B 23
C6A C 0.7219(3) 0.16923(14) 0.81193(10) 0.0136(6) Uani 1 1 d U B 23
C5A C 0.7702(4) 0.11217(14) 0.81464(10) 0.0156(6) Uani 1 1 d U B 23
H55 H 0.8313 0.1013 0.8355 0.019 Uiso 1 1 calc R B 23
C4A C 0.7247(4) 0.07200(14) 0.78531(10) 0.0156(6) Uani 1 1 d U B 23
C9A C 0.6288(4) 0.08806(15) 0.75482(10) 0.0159(6) Uani 1 1 d U B 23
C3A C 0.5700(4) 0.04636(15) 0.72595(10) 0.0171(6) Uani 1 1 d U B 23
C2A C 0.4775(4) 0.07023(15) 0.69494(10) 0.0163(6) Uani 1 1 d U B 23
C22A C 0.5173(3) 0.00133(15) 0.64080(10) 0.0161(6) Uani 1 1 d U B 23
H58 H 0.6081 0.0055 0.6534 0.019 Uiso 1 1 calc R B 23
C26A C 0.3973(4) 0.01695(15) 0.57653(11) 0.0176(6) Uani 1 1 d U B 23
H59 H 0.3197 0.0356 0.5905 0.021 Uiso 1 1 calc R B 23
C25A C 0.3703(4) -0.04837(16) 0.57205(11) 0.0176(7) Uani 1 1 d U B 23
H31 H 0.4500 -0.0665 0.5588 0.021 Uiso 1 1 calc R B 23
C30A C 0.9813(3) 0.25153(14) 0.92820(10) 0.0134(6) Uani 1 1 d U B 23
H33 H 1.0710 0.2425 0.9162 0.016 Uiso 1 1 calc R B 23
C29A C 0.8792(3) 0.25927(14) 0.89280(10) 0.0125(6) Uani 1 1 d U B 23
H34 H 0.7915 0.2716 0.9047 0.015 Uiso 1 1 calc R B 23
C33A C 0.8701(3) 0.09409(15) 0.95389(10) 0.0166(7) Uani 1 1 d U B 23
H37 H 0.8659 0.0611 0.9350 0.020 Uiso 1 1 calc R B 23
H36 H 0.9363 0.0852 0.9756 0.020 Uiso 1 1 calc R B 23
C7A C 0.6346(3) 0.18871(14) 0.78046(10) 0.0134(5) Uani 1 1 d U B 23
C8A C 0.5899(3) 0.14652(15) 0.75297(10) 0.0148(5) Uani 1 1 d U B 23
C1A C 0.4507(4) 0.12797(15) 0.69314(10) 0.0171(6) Uani 1 1 d U B 23
C10A C 0.3729(4) 0.16092(15) 0.66148(11) 0.0176(6) Uani 1 1 d U B 23
C15A C 0.2622(4) 0.13695(15) 0.64009(11) 0.0189(6) Uani 1 1 d U B 23
H45 H 0.2315 0.0998 0.6469 0.023 Uiso 1 1 calc R B 23
C14A C 0.1982(4) 0.16808(16) 0.60889(11) 0.0227(7) Uani 1 1 d U B 23
H44 H 0.1224 0.1525 0.5954 0.027 Uiso 1 1 calc R B 23
C13A C 0.2465(4) 0.22263(16) 0.59756(11) 0.0234(7) Uani 1 1 d U B 23
C21A C 0.2487(5) 0.29673(19) 0.54563(13) 0.0392(10) Uani 1 1 d U B 23
H101 H 0.3388 0.2850 0.5373 0.059 Uiso 1 1 calc R B 23
H41 H 0.2551 0.3284 0.5651 0.059 Uiso 1 1 calc R B 23
H40 H 0.1981 0.3090 0.5215 0.059 Uiso 1 1 calc R B 23
C12A C 0.3524(4) 0.24786(17) 0.61934(11) 0.0234(7) Uani 1 1 d U B 23
H43 H 0.3819 0.2852 0.6127 0.028 Uiso 1 1 calc R B 23
C11A C 0.4144(4) 0.21670(15) 0.65137(11) 0.0200(6) Uani 1 1 d U B 23
H42 H 0.4855 0.2337 0.6663 0.024 Uiso 1 1 calc R B 23
C16A C 0.5958(3) 0.25189(14) 0.77386(10) 0.0139(6) Uani 1 1 d U B 23
H46 H 0.5001 0.2544 0.7662 0.017 Uiso 1 1 calc R B 23
H47 H 0.6086 0.2732 0.7998 0.017 Uiso 1 1 calc R B 23
C17A C 0.6817(3) 0.27911(14) 0.73993(10) 0.0141(6) Uani 1 1 d U B 23
H54 H 0.6923 0.2578 0.7154 0.017 Uiso 1 1 calc R B 23
C18A C 0.7441(3) 0.33074(15) 0.74154(10) 0.0158(6) Uani 1 1 d U B 23
C20A C 0.8287(4) 0.35221(16) 0.70547(11) 0.0215(8) Uani 1 1 d U B 23
H50 H 0.8239 0.3247 0.6829 0.032 Uiso 1 1 calc R B 23
H48 H 0.9219 0.3565 0.7142 0.032 Uiso 1 1 calc R B 23
H49 H 0.7942 0.3891 0.6962 0.032 Uiso 1 1 calc R B 23
C19A C 0.7406(4) 0.37144(15) 0.77807(12) 0.0233(8) Uani 1 1 d U B 23
H51 H 0.6984 0.3524 0.8015 0.035 Uiso 1 1 calc R B 23
H53 H 0.6889 0.4055 0.7708 0.035 Uiso 1 1 calc R B 23
H52 H 0.8321 0.3825 0.7853 0.035 Uiso 1 1 calc R B 23
C23A C 0.4788(3) -0.06262(14) 0.64126(10) 0.0149(6) Uani 1 1 d U B 23
H56 H 0.4615 -0.0748 0.6702 0.018 Uiso 1 1 calc R B 23
C24A C 0.3526(3) -0.07420(15) 0.61524(10) 0.0159(6) Uani 1 1 d U B 23
H57 H 0.2760 -0.0540 0.6286 0.019 Uiso 1 1 calc R B 23
C27A C 0.4237(4) 0.04635(18) 0.53466(11) 0.0277(9) Uani 1 1 d U B 23
H62 H 0.5069 0.0316 0.5228 0.042 Uiso 1 1 calc R B 23
H60 H 0.4318 0.0876 0.5387 0.042 Uiso 1 1 calc R B 23
H61 H 0.3491 0.0385 0.5160 0.042 Uiso 1 1 calc R B 23
C65 C 0.0912(4) 0.49474(18) 0.10953(13) 0.0302(8) Uani 1 1 d U C 23
H63 H 0.0992 0.4642 0.0887 0.036 Uiso 1 1 calc R C 23
H64 H 0.1686 0.4916 0.1284 0.036 Uiso 1 1 calc R C 23
C66 C 0.0944(5) 0.55280(19) 0.08829(13) 0.0326(8) Uani 1 1 d U C 23
H66 H 0.1799 0.5571 0.0733 0.039 Uiso 1 1 calc R C 23
H65 H 0.0205 0.5551 0.0682 0.039 Uiso 1 1 calc R C 23
C67 C -0.0409(4) 0.59166(19) 0.14217(13) 0.0310(8) Uani 1 1 d U C 23
H67A H -0.1200 0.5958 0.1241 0.037 Uiso 1 1 calc R C 23
H67B H -0.0456 0.6216 0.1635 0.037 Uiso 1 1 calc R C 23
O3S O 0.8949(3) 0.39588(14) 0.60278(10) 0.0454(8) Uani 1 1 d . D 23
C69 C 1.0685(5) 0.4432(2) 0.64470(14) 0.0395(9) Uani 1 1 d U D 23
H69A H 1.0114 0.4433 0.6695 0.047 Uiso 1 1 calc R D 23
H69B H 1.1629 0.4399 0.6536 0.047 Uiso 1 1 calc R D 23
C1S C -0.0427(4) 0.53249(18) 0.16256(12) 0.0297(8) Uani 1 1 d U C 23
H1S1 H 0.0326 0.5297 0.1822 0.036 Uiso 1 1 calc R C 23
H1S2 H -0.1271 0.5279 0.1781 0.036 Uiso 1 1 calc R C 23
C2S C 0.9134(5) 0.5003(2) 0.60892(16) 0.0460(10) Uani 1 1 d U D 23
H2S1 H 0.9004 0.5366 0.5939 0.055 Uiso 1 1 calc R D 23
H2S2 H 0.8530 0.5005 0.6330 0.055 Uiso 1 1 calc R D 23
C3S C 0.8779(5) 0.4503(2) 0.58102(15) 0.0461(10) Uani 1 1 d U D 23
H3S1 H 0.7839 0.4540 0.5717 0.055 Uiso 1 1 calc R D 23
H3S2 H 0.9362 0.4509 0.5565 0.055 Uiso 1 1 calc R D 23
C4S C 1.0322(5) 0.3919(2) 0.61796(16) 0.0460(10) Uani 1 1 d U D 23
H4S1 H 1.0946 0.3898 0.5944 0.055 Uiso 1 1 calc R D 23
H4S2 H 1.0424 0.3565 0.6341 0.055 Uiso 1 1 calc R D 23
C21 C 0.8075(6) 0.6932(2) 0.03735(16) 0.0574(13) Uani 1 1 d U A 23
H10A H 0.8632 0.6787 0.0149 0.086 Uiso 1 1 calc R A 23
H10B H 0.7149 0.6970 0.0279 0.086 Uiso 1 1 calc R A 23
H100 H 0.8110 0.6665 0.0604 0.086 Uiso 1 1 calc R A 23
C26 C 0.5657(4) 0.94629(17) 0.05656(11) 0.0247(7) Uani 1 1 d U A 23
H102 H 0.6426 0.9246 0.0685 0.030 Uiso 1 1 calc R A 23
C27 C 0.4955(6) 0.9085(2) 0.02410(13) 0.0500(13) Uani 1 1 d U A 23
H10D H 0.4117 0.9266 0.0155 0.075 Uiso 1 1 calc R A 23
H10E H 0.4760 0.8710 0.0360 0.075 Uiso 1 1 calc R A 23
H10F H 0.5543 0.9039 0.0003 0.075 Uiso 1 1 calc R A 23
O12 O 0.2679(2) 0.88871(11) 0.47159(7) 0.0184(5) Uani 1 1 d . A 23
H40A H 0.2689 0.9064 0.4939 0.028 Uiso 1 1 calc R A 23


_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
O14 C30 1.425(4) . ?
O14 H14 0.8200 . ?
O10 C6 1.387(4) . ?
O10 C28 1.404(4) . ?
O5 C2 1.390(4) . ?
O5 C22 1.439(4) . ?
O8 C24 1.437(4) . ?
O8 H8 0.8200 . ?
O13 C31 1.421(4) . ?
O13 H13 0.8200 . ?
O11 C28 1.418(4) . ?
O11 C32 1.444(4) . ?
O1 C1 1.369(4) . ?
O1 C8 1.375(4) . ?
O6 C22 1.403(4) . ?
O6 C26 1.449(4) . ?
O7 C25 1.422(4) . ?
O7 H103 0.8200 . ?
O9 C23 1.424(4) . ?
O9 H115 0.8200 . ?
O2 C3 1.248(4) . ?
O3 C4 1.347(4) . ?
O3 H12 0.8200 . ?
O4 C13 1.367(4) . ?
O4 C21 1.416(6) . ?
O15 C29 1.432(4) . ?
O11A C28A 1.418(4) . ?
O11A C32A 1.438(4) . ?
O10A C6A 1.382(4) . ?
O10A C28A 1.407(4) . ?
O5A C2A 1.383(4) . ?
O5A C22A 1.446(4) . ?
O6A C22A 1.397(4) . ?
O6A C26A 1.446(4) . ?
O7A C25A 1.427(4) . ?
O7A H113 0.8200 . ?
O2A C3A 1.257(4) . ?
O3A C4A 1.351(4) . ?
O3A H22 0.8200 . ?
O13A C31A 1.426(4) . ?
O13A H13A 0.8200 . ?
O14A C30A 1.425(4) . ?
O15A C29A 1.418(4) . ?
O15A H25 0.8200 . ?
O12A C33A 1.436(4) . ?
O1A C1A 1.365(4) . ?
O1A C8A 1.379(4) . ?
O4A C13A 1.370(4) . ?
O4A C21A 1.421(5) . ?
O9A C23A 1.434(4) . ?
O8A C24A 1.419(4) . ?
O8A H10C 0.8200 . ?
O2S C65 1.420(5) . ?
O2S C1S 1.425(5) . ?
O1S C67 1.428(5) . ?
O1S C66 1.433(5) . ?
O4S C2S 1.413(5) . ?
O4S C69 1.422(5) . ?
C30 C29 1.519(5) . ?
C30 C31 1.526(4) . ?
C30 H24 0.9800 . ?
C29 C28 1.529(4) . ?
C29 H109 0.9800 . ?
C28 H107 0.9800 . ?
C6 C7 1.393(5) . ?
C6 C5 1.395(5) . ?
C7 C8 1.392(5) . ?
C7 C16 1.517(4) . ?
C8 C9 1.396(5) . ?
C9 C4 1.412(5) . ?
C9 C3 1.450(5) . ?
C3 C2 1.454(5) . ?
C2 C1 1.355(5) . ?
C22 C23 1.517(5) . ?
C22 H9 0.9800 . ?
C23 C24 1.527(5) . ?
C23 H4 0.9800 . ?
C24 C25 1.514(5) . ?
C24 H5 0.9800 . ?
C31 C32 1.523(4) . ?
C31 H3 0.9800 . ?
C32 C33 1.518(5) . ?
C32 H27 0.9800 . ?
C1 C10 1.469(5) . ?
C25 C26 1.532(5) . ?
C25 H114 0.9800 . ?
C4 C5 1.382(5) . ?
C5 H10 0.9300 . ?
C10 C11 1.392(5) . ?
C10 C15 1.396(5) . ?
C11 C12 1.392(5) . ?
C11 H104 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H150 0.9300 . ?
C13 C14 1.377(5) . ?
C14 C15 1.383(5) . ?
C14 H106 0.9300 . ?
C15 H11 0.9300 . ?
C16 C17 1.503(5) . ?
C16 H15 0.9700 . ?
C16 H16 0.9700 . ?
C17 C18 1.329(5) . ?
C17 H17 0.9300 . ?
C18 C20 1.499(5) . ?
C18 C19 1.510(5) . ?
C19 H20 0.9600 . ?
C19 H18 0.9600 . ?
C19 H19 0.9600 . ?
C20 H21 0.9600 . ?
C20 H111 0.9600 . ?
C20 H110 0.9600 . ?
C33 O12 1.423(4) . ?
C33 H31A 0.9700 . ?
C33 H31B 0.9700 . ?
C31A C30A 1.520(4) . ?
C31A C32A 1.533(4) . ?
C31A H30 0.9800 . ?
C32A C33A 1.513(5) . ?
C32A H35 0.9800 . ?
C28A C29A 1.514(4) . ?
C28A H38 0.9800 . ?
C6A C7A 1.394(4) . ?
C6A C5A 1.397(5) . ?
C5A C4A 1.389(5) . ?
C5A H55 0.9300 . ?
C4A C9A 1.403(5) . ?
C9A C8A 1.398(5) . ?
C9A C3A 1.450(5) . ?
C3A C2A 1.451(5) . ?
C2A C1A 1.354(5) . ?
C22A C23A 1.517(5) . ?
C22A H58 0.9800 . ?
C26A C27A 1.522(5) . ?
C26A C25A 1.531(5) . ?
C26A H59 0.9800 . ?
C25A C24A 1.513(5) . ?
C25A H31 0.9800 . ?
C30A C29A 1.521(4) . ?
C30A H33 0.9800 . ?
C29A H34 0.9800 . ?
C33A H37 0.9700 . ?
C33A H36 0.9700 . ?
C7A C8A 1.380(5) . ?
C7A C16A 1.516(5) . ?
C1A C10A 1.476(5) . ?
C10A C11A 1.383(5) . ?
C10A C15A 1.395(5) . ?
C15A C14A 1.378(5) . ?
C15A H45 0.9300 . ?
C14A C13A 1.388(5) . ?
C14A H44 0.9300 . ?
C13A C12A 1.377(5) . ?
C21A H101 0.9600 . ?
C21A H41 0.9600 . ?
C21A H40 0.9600 . ?
C12A C11A 1.390(5) . ?
C12A H43 0.9300 . ?
C11A H42 0.9300 . ?
C16A C17A 1.508(5) . ?
C16A H46 0.9700 . ?
C16A H47 0.9700 . ?
C17A C18A 1.336(5) . ?
C17A H54 0.9300 . ?
C18A C19A 1.497(5) . ?
C18A C20A 1.503(5) . ?
C20A H50 0.9600 . ?
C20A H48 0.9600 . ?
C20A H49 0.9600 . ?
C19A H51 0.9600 . ?
C19A H53 0.9600 . ?
C19A H52 0.9600 . ?
C23A C24A 1.513(5) . ?
C23A H56 0.9800 . ?
C24A H57 0.9800 . ?
C27A H62 0.9600 . ?
C27A H60 0.9600 . ?
C27A H61 0.9600 . ?
C65 C66 1.498(6) . ?
C65 H63 0.9700 . ?
C65 H64 0.9700 . ?
C66 H66 0.9700 . ?
C66 H65 0.9700 . ?
C67 C1S 1.509(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
O3S C4S 1.432(6) . ?
O3S C3S 1.441(6) . ?
C69 C4S 1.499(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S C3S 1.496(7) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C21 H10A 0.9600 . ?
C21 H10B 0.9600 . ?
C21 H100 0.9600 . ?
C26 C27 1.519(5) . ?
C26 H102 0.9800 . ?
C27 H10D 0.9600 . ?
C27 H10E 0.9600 . ?
C27 H10F 0.9600 . ?
O12 H40A 0.8200 . ?

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
C30 O14 H14 109.5 . . ?
C6 O10 C28 120.3(3) . . ?
C2 O5 C22 114.8(2) . . ?
C24 O8 H8 109.5 . . ?
C31 O13 H13 109.5 . . ?
C28 O11 C32 110.8(2) . . ?
C1 O1 C8 121.4(3) . . ?
C22 O6 C26 115.7(3) . . ?
C25 O7 H103 109.5 . . ?
C23 O9 H115 109.5 . . ?
C4 O3 H12 109.5 . . ?
C13 O4 C21 117.1(3) . . ?
C28A O11A C32A 111.0(2) . . ?
C6A O10A C28A 120.2(3) . . ?
C2A O5A C22A 114.4(3) . . ?
C22A O6A C26A 114.7(3) . . ?
C25A O7A H113 109.5 . . ?
C4A O3A H22 109.5 . . ?
C31A O13A H13A 109.5 . . ?
C29A O15A H25 109.5 . . ?
C1A O1A C8A 121.0(3) . . ?
C13A O4A C21A 116.9(3) . . ?
C24A O8A H10C 109.5 . . ?
C65 O2S C1S 108.7(3) . . ?
C67 O1S C66 110.5(3) . . ?
C2S O4S C69 109.2(3) . . ?
O14 C30 C29 108.6(3) . . ?
O14 C30 C31 110.9(3) . . ?
C29 C30 C31 109.9(3) . . ?
O14 C30 H24 109.1 . . ?
C29 C30 H24 109.1 . . ?
C31 C30 H24 109.1 . . ?
O15 C29 C30 109.5(3) . . ?
O15 C29 C28 110.7(3) . . ?
C30 C29 C28 109.3(3) . . ?
O15 C29 H109 109.1 . . ?
C30 C29 H109 109.1 . . ?
C28 C29 H109 109.1 . . ?
O10 C28 O11 108.9(3) . . ?
O10 C28 C29 105.3(3) . . ?
O11 C28 C29 108.9(3) . . ?
O10 C28 H107 111.2 . . ?
O11 C28 H107 111.2 . . ?
C29 C28 H107 111.2 . . ?
O10 C6 C7 113.6(3) . . ?
O10 C6 C5 122.7(3) . . ?
C7 C6 C5 123.6(3) . . ?
C8 C7 C6 115.5(3) . . ?
C8 C7 C16 122.3(3) . . ?
C6 C7 C16 121.9(3) . . ?
O1 C8 C7 116.4(3) . . ?
O1 C8 C9 120.0(3) . . ?
C7 C8 C9 123.6(3) . . ?
C8 C9 C4 118.1(3) . . ?
C8 C9 C3 120.7(3) . . ?
C4 C9 C3 121.2(3) . . ?
O2 C3 C9 122.4(3) . . ?
O2 C3 C2 122.5(3) . . ?
C9 C3 C2 115.1(3) . . ?
C1 C2 O5 120.4(3) . . ?
C1 C2 C3 121.8(3) . . ?
O5 C2 C3 117.7(3) . . ?
O6 C22 O5 111.3(3) . . ?
O6 C22 C23 113.2(3) . . ?
O5 C22 C23 107.1(3) . . ?
O6 C22 H9 108.4 . . ?
O5 C22 H9 108.4 . . ?
C23 C22 H9 108.4 . . ?
O9 C23 C22 105.8(3) . . ?
O9 C23 C24 111.1(3) . . ?
C22 C23 C24 110.9(3) . . ?
O9 C23 H4 109.6 . . ?
C22 C23 H4 109.6 . . ?
C24 C23 H4 109.6 . . ?
O8 C24 C25 110.4(3) . . ?
O8 C24 C23 110.7(3) . . ?
C25 C24 C23 109.7(3) . . ?
O8 C24 H5 108.7 . . ?
C25 C24 H5 108.7 . . ?
C23 C24 H5 108.7 . . ?
O13 C31 C32 110.9(3) . . ?
O13 C31 C30 110.2(3) . . ?
C32 C31 C30 110.6(3) . . ?
O13 C31 H3 108.4 . . ?
C32 C31 H3 108.4 . . ?
C30 C31 H3 108.4 . . ?
O11 C32 C33 108.0(3) . . ?
O11 C32 C31 109.1(3) . . ?
C33 C32 C31 113.9(3) . . ?
O11 C32 H27 108.6 . . ?
C33 C32 H27 108.6 . . ?
C31 C32 H27 108.6 . . ?
C2 C1 O1 120.9(3) . . ?
C2 C1 C10 127.8(3) . . ?
O1 C1 C10 111.2(3) . . ?
O7 C25 C24 112.9(3) . . ?
O7 C25 C26 106.5(3) . . ?
C24 C25 C26 107.5(3) . . ?
O7 C25 H114 109.9 . . ?
C24 C25 H114 109.9 . . ?
C26 C25 H114 109.9 . . ?
O3 C4 C5 119.2(3) . . ?
O3 C4 C9 120.4(3) . . ?
C5 C4 C9 120.4(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H10 120.6 . . ?
C6 C5 H10 120.6 . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C1 119.7(3) . . ?
C15 C10 C1 121.6(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H104 119.3 . . ?
C10 C11 H104 119.3 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H150 120.6 . . ?
C11 C12 H150 120.6 . . ?
O4 C13 C14 115.4(3) . . ?
O4 C13 C12 124.1(4) . . ?
C14 C13 C12 120.5(4) . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H106 119.7 . . ?
C15 C14 H106 119.7 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H11 120.0 . . ?
C10 C15 H11 120.0 . . ?
C17 C16 C7 111.1(3) . . ?
C17 C16 H15 109.4 . . ?
C7 C16 H15 109.4 . . ?
C17 C16 H16 109.4 . . ?
C7 C16 H16 109.4 . . ?
H15 C16 H16 108.0 . . ?
C18 C17 C16 128.2(3) . . ?
C18 C17 H17 115.9 . . ?
C16 C17 H17 115.9 . . ?
C17 C18 C20 120.9(3) . . ?
C17 C18 C19 124.4(3) . . ?
C20 C18 C19 114.8(3) . . ?
O12 C33 C32 110.0(3) . . ?
O12 C33 H31A 109.7 . . ?
C32 C33 H31A 109.7 . . ?
O12 C33 H31B 109.7 . . ?
C32 C33 H31B 109.7 . . ?
H31A C33 H31B 108.2 . . ?
O13A C31A C30A 110.5(3) . . ?
O13A C31A C32A 111.2(3) . . ?
C30A C31A C32A 108.5(3) . . ?
O13A C31A H30 108.8 . . ?
C30A C31A H30 108.8 . . ?
C32A C31A H30 108.8 . . ?
O11A C32A C33A 107.0(3) . . ?
O11A C32A C31A 108.7(3) . . ?
C33A C32A C31A 114.9(3) . . ?
O11A C32A H35 108.7 . . ?
C33A C32A H35 108.7 . . ?
C31A C32A H35 108.7 . . ?
O10A C28A O11A 108.1(3) . . ?
O10A C28A C29A 106.0(3) . . ?
O11A C28A C29A 109.1(3) . . ?
O10A C28A H38 111.2 . . ?
O11A C28A H38 111.2 . . ?
C29A C28A H38 111.2 . . ?
O10A C6A C7A 113.5(3) . . ?
O10A C6A C5A 122.8(3) . . ?
C7A C6A C5A 123.6(3) . . ?
C4A C5A C6A 118.2(3) . . ?
C4A C5A H55 120.9 . . ?
C6A C5A H55 120.9 . . ?
O3A C4A C5A 119.0(3) . . ?
O3A C4A C9A 120.4(3) . . ?
C5A C4A C9A 120.6(3) . . ?
C8A C9A C4A 117.7(3) . . ?
C8A C9A C3A 120.0(3) . . ?
C4A C9A C3A 122.3(3) . . ?
O2A C3A C9A 121.9(3) . . ?
O2A C3A C2A 122.4(3) . . ?
C9A C3A C2A 115.7(3) . . ?
C1A C2A O5A 121.2(3) . . ?
C1A C2A C3A 121.4(3) . . ?
O5A C2A C3A 117.5(3) . . ?
O6A C22A O5A 109.9(3) . . ?
O6A C22A C23A 113.9(3) . . ?
O5A C22A C23A 107.5(3) . . ?
O6A C22A H58 108.5 . . ?
O5A C22A H58 108.5 . . ?
C23A C22A H58 108.5 . . ?
O6A C26A C27A 105.6(3) . . ?
O6A C26A C25A 109.4(3) . . ?
C27A C26A C25A 112.5(3) . . ?
O6A C26A H59 109.8 . . ?
C27A C26A H59 109.8 . . ?
C25A C26A H59 109.8 . . ?
O7A C25A C24A 113.2(3) . . ?
O7A C25A C26A 109.2(3) . . ?
C24A C25A C26A 108.6(3) . . ?
O7A C25A H31 108.6 . . ?
C24A C25A H31 108.6 . . ?
C26A C25A H31 108.6 . . ?
O14A C30A C31A 112.3(3) . . ?
O14A C30A C29A 107.3(3) . . ?
C31A C30A C29A 110.7(3) . . ?
O14A C30A H33 108.8 . . ?
C31A C30A H33 108.8 . . ?
C29A C30A H33 108.8 . . ?
O15A C29A C28A 110.3(3) . . ?
O15A C29A C30A 110.5(3) . . ?
C28A C29A C30A 109.8(3) . . ?
O15A C29A H34 108.7 . . ?
C28A C29A H34 108.7 . . ?
C30A C29A H34 108.7 . . ?
O12A C33A C32A 111.4(3) . . ?
O12A C33A H37 109.4 . . ?
C32A C33A H37 109.4 . . ?
O12A C33A H36 109.4 . . ?
C32A C33A H36 109.4 . . ?
H37 C33A H36 108.0 . . ?
C8A C7A C6A 115.4(3) . . ?
C8A C7A C16A 120.4(3) . . ?
C6A C7A C16A 124.2(3) . . ?
O1A C8A C7A 115.4(3) . . ?
O1A C8A C9A 120.4(3) . . ?
C7A C8A C9A 124.2(3) . . ?
C2A C1A O1A 121.4(3) . . ?
C2A C1A C10A 129.2(3) . . ?
O1A C1A C10A 109.4(3) . . ?
C11A C10A C15A 118.7(3) . . ?
C11A C10A C1A 119.0(3) . . ?
C15A C10A C1A 122.3(3) . . ?
C14A C15A C10A 120.2(3) . . ?
C14A C15A H45 119.9 . . ?
C10A C15A H45 119.9 . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H44 119.9 . . ?
C13A C14A H44 119.9 . . ?
O4A C13A C12A 123.6(3) . . ?
O4A C13A C14A 116.1(3) . . ?
C12A C13A C14A 120.3(3) . . ?
C13A C12A C11A 119.0(3) . . ?
C13A C12A H43 120.5 . . ?
C11A C12A H43 120.5 . . ?
C10A C11A C12A 121.4(3) . . ?
C10A C11A H42 119.3 . . ?
C12A C11A H42 119.3 . . ?
C17A C16A C7A 111.0(3) . . ?
C17A C16A H46 109.4 . . ?
C7A C16A H46 109.4 . . ?
C17A C16A H47 109.4 . . ?
C7A C16A H47 109.4 . . ?
H46 C16A H47 108.0 . . ?
C18A C17A C16A 126.5(3) . . ?
C18A C17A H54 116.7 . . ?
C16A C17A H54 116.7 . . ?
C17A C18A C19A 125.1(3) . . ?
C17A C18A C20A 120.9(3) . . ?
C19A C18A C20A 114.0(3) . . ?
O9A C23A C24A 110.7(3) . . ?
O9A C23A C22A 107.2(3) . . ?
C24A C23A C22A 111.6(3) . . ?
O9A C23A H56 109.1 . . ?
C24A C23A H56 109.1 . . ?
C22A C23A H56 109.1 . . ?
O8A C24A C23A 111.5(3) . . ?
O8A C24A C25A 112.8(3) . . ?
C23A C24A C25A 109.8(3) . . ?
O8A C24A H57 107.5 . . ?
C23A C24A H57 107.5 . . ?
C25A C24A H57 107.5 . . ?
O2S C65 C66 111.3(3) . . ?
O2S C65 H63 109.4 . . ?
C66 C65 H63 109.4 . . ?
O2S C65 H64 109.4 . . ?
C66 C65 H64 109.4 . . ?
H63 C65 H64 108.0 . . ?
O1S C66 C65 110.8(3) . . ?
O1S C66 H66 109.5 . . ?
C65 C66 H66 109.5 . . ?
O1S C66 H65 109.5 . . ?
C65 C66 H65 109.5 . . ?
H66 C66 H65 108.1 . . ?
O1S C67 C1S 110.3(3) . . ?
O1S C67 H67A 109.6 . . ?
C1S C67 H67A 109.6 . . ?
O1S C67 H67B 109.6 . . ?
C1S C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C4S O3S C3S 109.1(4) . . ?
O4S C69 C4S 111.2(4) . . ?
O4S C69 H69A 109.4 . . ?
C4S C69 H69A 109.4 . . ?
O4S C69 H69B 109.4 . . ?
C4S C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
O2S C1S C67 111.6(3) . . ?
O2S C1S H1S1 109.3 . . ?
C67 C1S H1S1 109.3 . . ?
O2S C1S H1S2 109.3 . . ?
C67 C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
O4S C2S C3S 110.7(4) . . ?
O4S C2S H2S1 109.5 . . ?
C3S C2S H2S1 109.5 . . ?
O4S C2S H2S2 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?
O3S C3S C2S 110.6(4) . . ?
O3S C3S H3S1 109.5 . . ?
C2S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 108.1 . . ?
O3S C4S C69 111.4(4) . . ?
O3S C4S H4S1 109.3 . . ?
C69 C4S H4S1 109.3 . . ?
O3S C4S H4S2 109.3 . . ?
C69 C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
O4 C21 H10A 109.5 . . ?
O4 C21 H10B 109.5 . . ?
H10A C21 H10B 109.5 . . ?
O4 C21 H100 109.5 . . ?
H10A C21 H100 109.5 . . ?
H10B C21 H100 109.5 . . ?
O6 C26 C27 108.0(3) . . ?
O6 C26 C25 110.8(3) . . ?
C27 C26 C25 111.6(3) . . ?
O6 C26 H102 108.8 . . ?
C27 C26 H102 108.8 . . ?
C25 C26 H102 108.8 . . ?

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
O14 C30 C29 O15 63.4(3) . . . . ?
C31 C30 C29 O15 -175.1(3) . . . . ?
O14 C30 C29 C28 -175.2(3) . . . . ?
C31 C30 C29 C28 -53.7(3) . . . . ?
C6 O10 C28 O11 -79.0(3) . . . . ?
C6 O10 C28 C29 164.3(3) . . . . ?
C32 O11 C28 O10 179.2(2) . . . . ?
C32 O11 C28 C29 -66.4(3) . . . . ?
O15 C29 C28 O10 -62.2(3) . . . . ?
C30 C29 C28 O10 177.2(3) . . . . ?
O15 C29 C28 O11 -178.9(3) . . . . ?
C30 C29 C28 O11 60.5(3) . . . . ?
C28 O10 C6 C7 -160.9(3) . . . . ?
C28 O10 C6 C5 22.4(5) . . . . ?
O10 C6 C7 C8 -177.4(3) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
O10 C6 C7 C16 7.7(5) . . . . ?
C5 C6 C7 C16 -175.6(3) . . . . ?
C1 O1 C8 C7 179.6(3) . . . . ?
C1 O1 C8 C9 -0.9(5) . . . . ?
C6 C7 C8 O1 -178.7(3) . . . . ?
C16 C7 C8 O1 -3.8(5) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C16 C7 C8 C9 176.7(3) . . . . ?
O1 C8 C9 C4 178.3(3) . . . . ?
C7 C8 C9 C4 -2.2(5) . . . . ?
O1 C8 C9 C3 -1.1(5) . . . . ?
C7 C8 C9 C3 178.4(3) . . . . ?
C8 C9 C3 O2 -179.1(3) . . . . ?
C4 C9 C3 O2 1.5(5) . . . . ?
C8 C9 C3 C2 2.1(5) . . . . ?
C4 C9 C3 C2 -177.3(3) . . . . ?
C22 O5 C2 C1 117.9(3) . . . . ?
C22 O5 C2 C3 -63.5(4) . . . . ?
O2 C3 C2 C1 179.9(3) . . . . ?
C9 C3 C2 C1 -1.3(5) . . . . ?
O2 C3 C2 O5 1.4(5) . . . . ?
C9 C3 C2 O5 -179.8(3) . . . . ?
C26 O6 C22 O5 -69.8(3) . . . . ?
C26 O6 C22 C23 50.8(4) . . . . ?
C2 O5 C22 O6 -83.0(3) . . . . ?
C2 O5 C22 C23 152.9(3) . . . . ?
O6 C22 C23 O9 71.0(4) . . . . ?
O5 C22 C23 O9 -166.1(3) . . . . ?
O6 C22 C23 C24 -49.6(4) . . . . ?
O5 C22 C23 C24 73.3(3) . . . . ?
O9 C23 C24 O8 59.8(4) . . . . ?
C22 C23 C24 O8 177.2(3) . . . . ?
O9 C23 C24 C25 -62.2(4) . . . . ?
C22 C23 C24 C25 55.2(4) . . . . ?
O14 C30 C31 O13 -64.6(3) . . . . ?
C29 C30 C31 O13 175.3(2) . . . . ?
O14 C30 C31 C32 172.5(3) . . . . ?
C29 C30 C31 C32 52.4(3) . . . . ?
C28 O11 C32 C33 -171.5(3) . . . . ?
C28 O11 C32 C31 64.3(3) . . . . ?
O13 C31 C32 O11 -178.9(2) . . . . ?
C30 C31 C32 O11 -56.4(3) . . . . ?
O13 C31 C32 C33 60.4(4) . . . . ?
C30 C31 C32 C33 -177.1(3) . . . . ?
O5 C2 C1 O1 177.9(3) . . . . ?
C3 C2 C1 O1 -0.6(5) . . . . ?
O5 C2 C1 C10 -4.8(6) . . . . ?
C3 C2 C1 C10 176.7(3) . . . . ?
C8 O1 C1 C2 1.7(5) . . . . ?
C8 O1 C1 C10 -176.0(3) . . . . ?
O8 C24 C25 O7 61.2(4) . . . . ?
C23 C24 C25 O7 -176.6(3) . . . . ?
O8 C24 C25 C26 178.4(3) . . . . ?
C23 C24 C25 C26 -59.4(4) . . . . ?
C8 C9 C4 O3 -179.9(3) . . . . ?
C3 C9 C4 O3 -0.4(5) . . . . ?
C8 C9 C4 C5 1.5(5) . . . . ?
C3 C9 C4 C5 -179.1(3) . . . . ?
O3 C4 C5 C6 -179.2(3) . . . . ?
C9 C4 C5 C6 -0.5(5) . . . . ?
O10 C6 C5 C4 176.5(3) . . . . ?
C7 C6 C5 C4 0.1(5) . . . . ?
C2 C1 C10 C11 -145.3(4) . . . . ?
O1 C1 C10 C11 32.2(4) . . . . ?
C2 C1 C10 C15 33.6(5) . . . . ?
O1 C1 C10 C15 -148.9(3) . . . . ?
C15 C10 C11 C12 -2.2(5) . . . . ?
C1 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C21 O4 C13 C14 -175.0(4) . . . . ?
C21 O4 C13 C12 4.8(6) . . . . ?
C11 C12 C13 O4 -178.6(4) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
O4 C13 C14 C15 178.1(3) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C13 C14 C15 C10 0.2(6) . . . . ?
C11 C10 C15 C14 1.7(5) . . . . ?
C1 C10 C15 C14 -177.2(3) . . . . ?
C8 C7 C16 C17 -94.8(4) . . . . ?
C6 C7 C16 C17 79.9(4) . . . . ?
C7 C16 C17 C18 -143.4(4) . . . . ?
C16 C17 C18 C20 -177.7(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
O11 C32 C33 O12 -60.5(3) . . . . ?
C31 C32 C33 O12 60.9(4) . . . . ?
C28A O11A C32A C33A -169.0(3) . . . . ?
C28A O11A C32A C31A 66.3(3) . . . . ?
O13A C31A C32A O11A 179.4(2) . . . . ?
C30A C31A C32A O11A -58.8(3) . . . . ?
O13A C31A C32A C33A 59.5(4) . . . . ?
C30A C31A C32A C33A -178.7(3) . . . . ?
C6A O10A C28A O11A -70.9(3) . . . . ?
C6A O10A C28A C29A 172.2(3) . . . . ?
C32A O11A C28A O10A 179.6(2) . . . . ?
C32A O11A C28A C29A -65.6(3) . . . . ?
C28A O10A C6A C7A -168.6(3) . . . . ?
C28A O10A C6A C5A 13.0(5) . . . . ?
O10A C6A C5A C4A 175.7(3) . . . . ?
C7A C6A C5A C4A -2.6(5) . . . . ?
C6A C5A C4A O3A 178.9(3) . . . . ?
C6A C5A C4A C9A -2.3(5) . . . . ?
O3A C4A C9A C8A -176.2(3) . . . . ?
C5A C4A C9A C8A 5.1(5) . . . . ?
O3A C4A C9A C3A 4.1(5) . . . . ?
C5A C4A C9A C3A -174.6(3) . . . . ?
C8A C9A C3A O2A -178.6(3) . . . . ?
C4A C9A C3A O2A 1.2(5) . . . . ?
C8A C9A C3A C2A 3.2(5) . . . . ?
C4A C9A C3A C2A -177.1(3) . . . . ?
C22A O5A C2A C1A 118.0(4) . . . . ?
C22A O5A C2A C3A -60.7(4) . . . . ?
O2A C3A C2A C1A -177.2(3) . . . . ?
C9A C3A C2A C1A 1.0(5) . . . . ?
O2A C3A C2A O5A 1.5(5) . . . . ?
C9A C3A C2A O5A 179.7(3) . . . . ?
C26A O6A C22A O5A -68.3(3) . . . . ?
C26A O6A C22A C23A 52.4(4) . . . . ?
C2A O5A C22A O6A -102.9(3) . . . . ?
C2A O5A C22A C23A 132.6(3) . . . . ?
C22A O6A C26A C27A -179.4(3) . . . . ?
C22A O6A C26A C25A -58.2(3) . . . . ?
O6A C26A C25A O7A -176.0(2) . . . . ?
C27A C26A C25A O7A -59.0(4) . . . . ?
O6A C26A C25A C24A 60.1(4) . . . . ?
C27A C26A C25A C24A 177.1(3) . . . . ?
O13A C31A C30A O14A -64.2(3) . . . . ?
C32A C31A C30A O14A 173.6(3) . . . . ?
O13A C31A C30A C29A 175.9(3) . . . . ?
C32A C31A C30A C29A 53.7(3) . . . . ?
O10A C28A C29A O15A -63.8(3) . . . . ?
O11A C28A C29A O15A -179.9(2) . . . . ?
O10A C28A C29A C30A 174.2(2) . . . . ?
O11A C28A C29A C30A 58.1(3) . . . . ?
O14A C30A C29A O15A 61.7(3) . . . . ?
C31A C30A C29A O15A -175.4(3) . . . . ?
O14A C30A C29A C28A -176.4(3) . . . . ?
C31A C30A C29A C28A -53.5(4) . . . . ?
O11A C32A C33A O12A -57.2(3) . . . . ?
C31A C32A C33A O12A 63.6(4) . . . . ?
O10A C6A C7A C8A -174.1(3) . . . . ?
C5A C6A C7A C8A 4.3(5) . . . . ?
O10A C6A C7A C16A 9.8(5) . . . . ?
C5A C6A C7A C16A -171.8(3) . . . . ?
C1A O1A C8A C7A 179.8(3) . . . . ?
C1A O1A C8A C9A -0.1(5) . . . . ?
C6A C7A C8A O1A 178.9(3) . . . . ?
C16A C7A C8A O1A -4.8(5) . . . . ?
C6A C7A C8A C9A -1.2(5) . . . . ?
C16A C7A C8A C9A 175.1(3) . . . . ?
C4A C9A C8A O1A 176.5(3) . . . . ?
C3A C9A C8A O1A -3.7(5) . . . . ?
C4A C9A C8A C7A -3.3(5) . . . . ?
C3A C9A C8A C7A 176.4(3) . . . . ?
O5A C2A C1A O1A 176.5(3) . . . . ?
C3A C2A C1A O1A -4.9(5) . . . . ?
O5A C2A C1A C10A -6.1(6) . . . . ?
C3A C2A C1A C10A 172.5(3) . . . . ?
C8A O1A C1A C2A 4.5(5) . . . . ?
C8A O1A C1A C10A -173.4(3) . . . . ?
C2A C1A C10A C11A -145.0(4) . . . . ?
O1A C1A C10A C11A 32.6(4) . . . . ?
C2A C1A C10A C15A 32.2(6) . . . . ?
O1A C1A C10A C15A -150.1(3) . . . . ?
C11A C10A C15A C14A 1.4(5) . . . . ?
C1A C10A C15A C14A -175.8(3) . . . . ?
C10A C15A C14A C13A 2.3(6) . . . . ?
C21A O4A C13A C12A 17.6(6) . . . . ?
C21A O4A C13A C14A -163.9(4) . . . . ?
C15A C14A C13A O4A 176.7(3) . . . . ?
C15A C14A C13A C12A -4.7(6) . . . . ?
O4A C13A C12A C11A -178.3(4) . . . . ?
C14A C13A C12A C11A 3.2(6) . . . . ?
C15A C10A C11A C12A -2.9(5) . . . . ?
C1A C10A C11A C12A 174.5(3) . . . . ?
C13A C12A C11A C10A 0.6(6) . . . . ?
C8A C7A C16A C17A -77.8(4) . . . . ?
C6A C7A C16A C17A 98.2(4) . . . . ?
C7A C16A C17A C18A -133.7(3) . . . . ?
C16A C17A C18A C19A 0.4(6) . . . . ?
C16A C17A C18A C20A 179.1(3) . . . . ?
O6A C22A C23A O9A 72.9(3) . . . . ?
O5A C22A C23A O9A -165.1(2) . . . . ?
O6A C22A C23A C24A -48.4(4) . . . . ?
O5A C22A C23A C24A 73.6(3) . . . . ?
O9A C23A C24A O8A 58.3(4) . . . . ?
C22A C23A C24A O8A 177.5(3) . . . . ?
O9A C23A C24A C25A -67.5(3) . . . . ?
C22A C23A C24A C25A 51.7(4) . . . . ?
O7A C25A C24A O8A 55.6(4) . . . . ?
C26A C25A C24A O8A 177.0(3) . . . . ?
O7A C25A C24A C23A -179.4(3) . . . . ?
C26A C25A C24A C23A -58.0(4) . . . . ?
C1S O2S C65 C66 -58.5(4) . . . . ?
C67 O1S C66 C65 -56.0(4) . . . . ?
O2S C65 C66 O1S 58.2(4) . . . . ?
C66 O1S C67 C1S 55.4(4) . . . . ?
C2S O4S C69 C4S 57.9(5) . . . . ?
C65 O2S C1S C67 58.2(4) . . . . ?
O1S C67 C1S O2S -57.5(4) . . . . ?
C69 O4S C2S C3S -59.3(5) . . . . ?
C4S O3S C3S C2S -56.6(5) . . . . ?
O4S C2S C3S O3S 59.8(5) . . . . ?
C3S O3S C4S C69 55.4(5) . . . . ?
O4S C69 C4S O3S -57.0(5) . . . . ?
C22 O6 C26 C27 -178.3(3) . . . . ?
C22 O6 C26 C25 -55.9(4) . . . . ?
O7 C25 C26 O6 -179.9(3) . . . . ?
C24 C25 C26 O6 58.8(4) . . . . ?
O7 C25 C26 C27 -59.6(4) . . . . ?
C24 C25 C26 C27 179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_mo_2014450_0m
_database_code_depnum_ccdc_archive 'CCDC 1409991'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H92 O32'
_chemical_formula_weight         1445.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.8220(8)
_cell_length_b                   22.9864(17)
_cell_length_c                   31.274(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7060.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35870
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         27.58
_reflns_number_total             15238
_reflns_number_gt                7695
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(10)

_refine_ls_number_reflns         15238
_refine_ls_number_parameters     931
_refine_ls_number_restraints     1345
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_chemical_absolute_configuration ad
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6A O 0.0559(3) 0.94735(12) 0.92598(9) 0.0386(7) Uani 1 1 d . . .
O5A O -0.0955(3) 0.94612(11) 0.86761(9) 0.0366(7) Uani 1 1 d . . .
O10A O 0.2010(3) 0.77898(11) 0.67628(8) 0.0338(7) Uani 1 1 d . . .
O11A O 0.2704(3) 0.83191(11) 0.61818(8) 0.0329(7) Uani 1 1 d . . .
O12A O 0.2234(3) 0.88178(13) 0.53661(10) 0.0551(9) Uani 1 1 d . . .
H6 H 0.2001 0.9100 0.5223 0.083 Uiso 1 1 calc R . .
O7A O -0.2092(4) 0.97271(16) 1.00735(10) 0.0644(10) Uani 1 1 d . . .
H2 H -0.1738 0.9560 1.0277 0.097 Uiso 1 1 calc R . .
O2A O 0.0724(4) 0.98875(12) 0.80227(9) 0.0519(9) Uani 1 1 d . . .
O3A O 0.2259(4) 0.96968(12) 0.73659(10) 0.0656(11) Uani 1 1 d . . .
H1 H 0.1950 0.9881 0.7569 0.098 Uiso 1 1 calc R . .
O14A O 0.4729(4) 0.68966(11) 0.56985(9) 0.0436(8) Uani 1 1 d . . .
H14B H 0.4891 0.6977 0.5448 0.065 Uiso 1 1 calc R . .
O15A O 0.3762(3) 0.68833(11) 0.65493(8) 0.0384(8) Uani 1 1 d . . .
H9 H 0.4526 0.6761 0.6493 0.058 Uiso 1 1 calc R . .
O1A O -0.0400(3) 0.81846(11) 0.80144(8) 0.0353(7) Uani 1 1 d . . .
O4A O -0.4061(4) 0.72440(15) 0.94782(12) 0.0736(11) Uani 1 1 d . . .
O9A O 0.0331(3) 1.07222(11) 0.92246(9) 0.0398(8) Uani 1 1 d . . .
H9A H 0.0884 1.0791 0.9035 0.060 Uiso 1 1 calc R . .
O8A O -0.2358(3) 1.07283(13) 0.95549(9) 0.0478(8) Uani 1 1 d . . .
H3 H -0.2036 1.1007 0.9427 0.072 Uiso 1 1 calc R . .
O4 O 0.1191(5) 0.71886(16) 0.92909(13) 0.0866(14) Uani 1 1 d . . .
O1 O 0.4943(3) 0.81574(11) 0.78787(8) 0.0360(7) Uani 1 1 d . . .
O10 O 0.7447(3) 0.77104(11) 0.66638(8) 0.0371(8) Uani 1 1 d . . .
O11 O 0.7953(3) 0.82772(11) 0.60855(8) 0.0339(7) Uani 1 1 d . . .
O3 O 0.7706(4) 0.96379(12) 0.72480(10) 0.0609(11) Uani 1 1 d . . .
H1A H 0.7366 0.9828 0.7442 0.091 Uiso 1 1 calc R . .
O5 O 0.4242(3) 0.94670(11) 0.84897(8) 0.0371(7) Uani 1 1 d . . .
O6 O 0.5263(3) 0.96010(11) 0.91538(8) 0.0342(7) Uani 1 1 d . . .
O7 O 0.2647(3) 1.04915(13) 0.96760(9) 0.0435(8) Uani 1 1 d . . .
H7 H 0.2053 1.0651 0.9634 0.065 Uiso 1 1 d R . .
O8 O 0.3302(3) 1.11927(11) 0.89235(9) 0.0420(8) Uani 1 1 d . . .
H3A H 0.3279 1.1336 0.9164 0.063 Uiso 1 1 calc R . .
O9 O 0.6011(3) 1.07646(11) 0.88272(9) 0.0339(7) Uani 1 1 d . . .
H4A H 0.5802 1.0973 0.9030 0.051 Uiso 1 1 calc R . .
O2 O 0.6033(4) 0.98606(12) 0.78635(10) 0.0553(10) Uani 1 1 d . . .
O15 O 0.9182(3) 0.68288(12) 0.63606(8) 0.0446(8) Uani 1 1 d . . .
H4 H 0.8629 0.6762 0.6551 0.067 Uiso 1 1 calc R . .
O14 O 0.9889(4) 0.69028(11) 0.54988(9) 0.0544(10) Uani 1 1 d . . .
H8A H 0.9417 0.6640 0.5595 0.082 Uiso 1 1 calc R . .
O13 O 1.0200(4) 0.80773(13) 0.51631(8) 0.0452(8) Uani 1 1 d . . .
H13B H 1.0814 0.8268 0.5272 0.068 Uiso 1 1 calc R . .
C27 C 0.0534(6) 0.9072(2) 0.99568(16) 0.0650(15) Uani 1 1 d U . .
H27C H 0.1228 0.9342 1.0042 0.098 Uiso 1 1 calc R . .
H27B H 0.0952 0.8725 0.9848 0.098 Uiso 1 1 calc R . .
H27A H -0.0022 0.8976 1.0199 0.098 Uiso 1 1 calc R . .
C26 C -0.0347(5) 0.93452(18) 0.96101(14) 0.0414(11) Uani 1 1 d U . .
H26 H -0.1030 0.9062 0.9516 0.050 Uiso 1 1 calc R . .
C22 C 0.0045(5) 0.97943(17) 0.89205(13) 0.0362(10) Uani 1 1 d U . .
H22 H 0.0796 0.9906 0.8731 0.043 Uiso 1 1 calc R . .
C2 C -0.0445(4) 0.91112(17) 0.83543(12) 0.0323(9) Uani 1 1 d U . .
C3 C 0.0398(5) 0.93550(17) 0.80321(13) 0.0356(10) Uani 1 1 d U . .
C9 C 0.0883(5) 0.89613(17) 0.77079(13) 0.0342(9) Uani 1 1 d U . .
C4 C 0.1784(5) 0.91398(18) 0.73795(14) 0.0403(10) Uani 1 1 d U . .
C5 C 0.2178(5) 0.87533(18) 0.70625(14) 0.0402(10) Uani 1 1 d U . .
H5 H 0.2758 0.8872 0.6844 0.048 Uiso 1 1 calc R . .
C6 C 0.1698(5) 0.81915(17) 0.70766(13) 0.0344(9) Uani 1 1 d U . .
C28 C 0.3104(5) 0.78913(17) 0.64797(12) 0.0314(9) Uani 1 1 d U . .
H28 H 0.3909 0.8021 0.6638 0.038 Uiso 1 1 calc R . .
C32 C 0.3799(5) 0.84612(17) 0.58966(12) 0.0334(10) Uani 1 1 d U . .
H32 H 0.4589 0.8580 0.6067 0.040 Uiso 1 1 calc R . .
C33 C 0.3345(5) 0.89726(17) 0.56283(13) 0.0379(11) Uani 1 1 d U . .
H33A H 0.3083 0.9292 0.5814 0.046 Uiso 1 1 calc R . .
H33B H 0.4096 0.9103 0.5451 0.046 Uiso 1 1 calc R . .
C25 C -0.1072(5) 0.98934(19) 0.97774(13) 0.0382(10) Uani 1 1 d U . .
H25 H -0.0412 1.0152 0.9916 0.046 Uiso 1 1 calc R . .
C31 C 0.4181(4) 0.79228(16) 0.56375(12) 0.0287(9) Uani 1 1 d U . .
H31 H 0.3391 0.7810 0.5465 0.034 Uiso 1 1 calc R . .
C30 C 0.4529(4) 0.74193(16) 0.59358(12) 0.0311(10) Uani 1 1 d U . .
H30 H 0.5368 0.7512 0.6091 0.037 Uiso 1 1 calc R . .
C29 C 0.3399(5) 0.73271(16) 0.62509(12) 0.0300(9) Uani 1 1 d U . .
H29 H 0.2581 0.7205 0.6096 0.036 Uiso 1 1 calc R . .
C7 C 0.0833(4) 0.79783(16) 0.73917(13) 0.0324(9) Uani 1 1 d U . .
C16 C 0.0427(5) 0.73454(16) 0.74083(14) 0.0371(10) Uani 1 1 d U . .
H16A H -0.0390 0.7304 0.7580 0.045 Uiso 1 1 calc R . .
H16B H 0.0224 0.7210 0.7122 0.045 Uiso 1 1 calc R . .
C17 C 0.1534(5) 0.69842(18) 0.75946(15) 0.0451(11) Uani 1 1 d U . .
H17 H 0.1991 0.7147 0.7826 0.054 Uiso 1 1 calc R . .
C18 C 0.1963(5) 0.64546(19) 0.74737(15) 0.0456(12) Uani 1 1 d U . .
C20 C 0.3095(7) 0.6156(2) 0.7706(2) 0.0839(19) Uani 1 1 d U . .
H20C H 0.2741 0.5825 0.7857 0.126 Uiso 1 1 calc R . .
H20B H 0.3502 0.6421 0.7905 0.126 Uiso 1 1 calc R . .
H20A H 0.3769 0.6029 0.7504 0.126 Uiso 1 1 calc R . .
C19 C 0.1344(6) 0.6107(2) 0.71239(17) 0.0641(15) Uani 1 1 d U . .
H19A H 0.0734 0.6348 0.6962 0.096 Uiso 1 1 calc R . .
H19B H 0.0849 0.5786 0.7244 0.096 Uiso 1 1 calc R . .
H19C H 0.2049 0.5962 0.6940 0.096 Uiso 1 1 calc R . .
C8 C 0.0453(4) 0.83791(17) 0.77014(12) 0.0314(9) Uani 1 1 d U . .
C1 C -0.0822(5) 0.85454(18) 0.83443(12) 0.0331(9) Uani 1 1 d U . .
C10 C -0.1695(5) 0.82191(17) 0.86447(13) 0.0360(9) Uani 1 1 d U . .
C15 C -0.2668(5) 0.84900(19) 0.88953(13) 0.0398(10) Uani 1 1 d U . .
H15 H -0.2782 0.8891 0.8874 0.048 Uiso 1 1 calc R . .
C14 C -0.3475(5) 0.81795(19) 0.91765(14) 0.0442(11) Uani 1 1 d U . .
H14 H -0.4124 0.8373 0.9340 0.053 Uiso 1 1 calc R . .
C13 C -0.3325(5) 0.7588(2) 0.92164(15) 0.0475(12) Uani 1 1 d U . .
C21 C -0.5048(7) 0.7523(2) 0.97496(18) 0.0777(18) Uani 1 1 d U . .
H21B H -0.5716 0.7716 0.9576 0.117 Uiso 1 1 calc R . .
H21C H -0.4600 0.7802 0.9929 0.117 Uiso 1 1 calc R . .
H21A H -0.5488 0.7236 0.9925 0.117 Uiso 1 1 calc R . .
C12 C -0.2368(5) 0.7314(2) 0.89647(16) 0.0551(12) Uani 1 1 d U . .
H12 H -0.2266 0.6913 0.8985 0.066 Uiso 1 1 calc R . .
C11 C -0.1571(5) 0.7616(2) 0.86877(15) 0.0495(11) Uani 1 1 d U . .
H11 H -0.0932 0.7418 0.8524 0.059 Uiso 1 1 calc R . .
C23 C -0.0697(4) 1.03360(17) 0.90649(13) 0.0323(10) Uani 1 1 d U . .
H23 H -0.1151 1.0516 0.8819 0.039 Uiso 1 1 calc R . .
C24 C -0.1732(4) 1.02021(17) 0.94046(13) 0.0340(10) Uani 1 1 d U . .
H24 H -0.2436 0.9949 0.9283 0.041 Uiso 1 1 calc R . .
C21A C 0.1342(9) 0.6574(3) 0.9310(2) 0.127(3) Uani 1 1 d U . .
H21E H 0.1350 0.6418 0.9025 0.191 Uiso 1 1 calc R . .
H21F H 0.0596 0.6409 0.9466 0.191 Uiso 1 1 calc R . .
H21D H 0.2182 0.6479 0.9450 0.191 Uiso 1 1 calc R . .
C13A C 0.2012(6) 0.7492(2) 0.90187(15) 0.0512(12) Uani 1 1 d U . .
C14A C 0.1809(5) 0.8078(2) 0.90051(14) 0.0469(11) Uani 1 1 d U . .
H14A H 0.1139 0.8245 0.9175 0.056 Uiso 1 1 calc R . .
C15A C 0.2582(5) 0.84238(19) 0.87432(13) 0.0408(10) Uani 1 1 d U . .
H15A H 0.2417 0.8822 0.8735 0.049 Uiso 1 1 calc R . .
C10A C 0.3612(5) 0.81880(17) 0.84888(12) 0.0337(9) Uani 1 1 d U . .
C1A C 0.4464(4) 0.85257(17) 0.81935(12) 0.0318(9) Uani 1 1 d U . .
C8A C 0.5832(4) 0.83482(17) 0.75737(12) 0.0321(9) Uani 1 1 d U . .
C7A C 0.6232(4) 0.79291(16) 0.72815(12) 0.0313(9) Uani 1 1 d U . .
C6A C 0.7134(5) 0.81239(17) 0.69672(13) 0.0322(9) Uani 1 1 d U . .
C28A C 0.8453(5) 0.78308(16) 0.63597(12) 0.0320(9) Uani 1 1 d U . .
H28A H 0.9297 0.7955 0.6500 0.038 Uiso 1 1 calc R . .
C32A C 0.8949(5) 0.84467(16) 0.57759(12) 0.0306(9) Uani 1 1 d U . .
H32A H 0.9793 0.8553 0.5924 0.037 Uiso 1 1 calc R . .
C31A C 0.9228(5) 0.79268(17) 0.54806(12) 0.0314(9) Uani 1 1 d U . .
H31A H 0.8376 0.7821 0.5338 0.038 Uiso 1 1 calc R . .
C33A C 0.8372(5) 0.89821(19) 0.55547(14) 0.0446(12) Uani 1 1 d U . .
H33C H 0.8233 0.9287 0.5765 0.054 Uiso 1 1 calc R . .
H33D H 0.9026 0.9123 0.5347 0.054 Uiso 1 1 calc R . .
C5A C 0.7655(5) 0.86914(17) 0.69527(13) 0.0390(10) Uani 1 1 d U . .
H36 H 0.8282 0.8801 0.6745 0.047 Uiso 1 1 calc R . .
C4A C 0.7204(5) 0.90833(18) 0.72585(13) 0.0404(10) Uani 1 1 d U . .
C9A C 0.6257(5) 0.89252(17) 0.75715(13) 0.0350(10) Uani 1 1 d U . .
C2A C 0.4795(5) 0.90888(17) 0.81886(13) 0.0343(9) Uani 1 1 d U . .
C22A C 0.5227(4) 0.98004(16) 0.87352(12) 0.0307(9) Uani 1 1 d U . .
H22A H 0.6129 0.9744 0.8608 0.037 Uiso 1 1 calc R . .
C26A C 0.4076(5) 0.97270(17) 0.94075(12) 0.0330(10) Uani 1 1 d U . .
H26A H 0.3288 0.9522 0.9288 0.040 Uiso 1 1 calc R . .
C25A C 0.3794(4) 1.03797(17) 0.94125(12) 0.0312(9) Uani 1 1 d U . .
H25A H 0.4586 1.0579 0.9535 0.037 Uiso 1 1 calc R . .
C24A C 0.3603(4) 1.05874(17) 0.89554(13) 0.0305(10) Uani 1 1 d U . .
H24A H 0.2828 1.0374 0.8835 0.037 Uiso 1 1 calc R . .
C23A C 0.4837(4) 1.04390(16) 0.86899(13) 0.0292(9) Uani 1 1 d U . .
H23A H 0.4649 1.0525 0.8389 0.035 Uiso 1 1 calc R . .
C27A C 0.4396(5) 0.9486(2) 0.98516(14) 0.0541(14) Uani 1 1 d U . .
H27F H 0.5232 0.9652 0.9953 0.081 Uiso 1 1 calc R . .
H27E H 0.4486 0.9070 0.9836 0.081 Uiso 1 1 calc R . .
H27D H 0.3671 0.9583 1.0044 0.081 Uiso 1 1 calc R . .
C3A C 0.5695(5) 0.93325(18) 0.78719(13) 0.0368(10) Uani 1 1 d U . .
C12A C 0.3052(5) 0.7242(2) 0.87802(15) 0.0496(11) Uani 1 1 d U . .
H12A H 0.3227 0.6845 0.8800 0.059 Uiso 1 1 calc R . .
C11A C 0.3819(5) 0.75860(19) 0.85151(14) 0.0437(11) Uani 1 1 d U . .
H11A H 0.4494 0.7415 0.8348 0.052 Uiso 1 1 calc R . .
C16A C 0.5795(5) 0.73032(16) 0.73229(13) 0.0344(10) Uani 1 1 d U . .
H16C H 0.4840 0.7289 0.7401 0.041 Uiso 1 1 calc R . .
H16D H 0.5898 0.7111 0.7049 0.041 Uiso 1 1 calc R . .
C17A C 0.6612(5) 0.69873(17) 0.76511(13) 0.0383(10) Uani 1 1 d U . .
H17A H 0.6729 0.7174 0.7912 0.046 Uiso 1 1 calc R . .
C18A C 0.7190(5) 0.64683(19) 0.76095(14) 0.0424(11) Uani 1 1 d U . .
C19A C 0.7085(7) 0.6101(2) 0.72159(17) 0.0724(17) Uani 1 1 d U . .
H19D H 0.6695 0.6326 0.6988 0.109 Uiso 1 1 calc R . .
H19E H 0.6517 0.5770 0.7273 0.109 Uiso 1 1 calc R . .
H19F H 0.7976 0.5971 0.7134 0.109 Uiso 1 1 calc R . .
C20A C 0.8014(7) 0.6199(2) 0.79662(18) 0.0737(17) Uani 1 1 d U . .
H20D H 0.7915 0.6428 0.8221 0.111 Uiso 1 1 calc R . .
H20F H 0.8957 0.6187 0.7885 0.111 Uiso 1 1 calc R . .
H20E H 0.7696 0.5811 0.8019 0.111 Uiso 1 1 calc R . .
C29A C 0.8691(4) 0.72842(16) 0.60989(12) 0.0284(9) Uani 1 1 d U . .
H29A H 0.7827 0.7163 0.5970 0.034 Uiso 1 1 calc R . .
C30A C 0.9692(5) 0.74157(16) 0.57467(12) 0.0329(10) Uani 1 1 d U . .
H30A H 1.0564 0.7518 0.5879 0.039 Uiso 1 1 calc R . .
O2S O 1.1369(7) 0.5060(3) 0.85496(18) 0.147(2) Uani 1 1 d . . .
H1S H 1.1639 0.4938 0.8318 0.221 Uiso 1 1 calc R . .
C34A C 0.9939(13) 0.5017(5) 0.8567(4) 0.187(4) Uani 1 1 d U . .
H34C H 0.9568 0.5230 0.8326 0.224 Uiso 1 1 calc R . .
H34D H 0.9696 0.4611 0.8528 0.224 Uiso 1 1 calc R . .
C35A C 0.9292(12) 0.5217(5) 0.8938(3) 0.195(5) Uani 1 1 d U . .
H35F H 0.8997 0.5611 0.8896 0.293 Uiso 1 1 calc R . .
H35D H 0.9917 0.5201 0.9174 0.293 Uiso 1 1 calc R . .
H35E H 0.8518 0.4976 0.8999 0.293 Uiso 1 1 calc R . .
O1S O 0.3550(8) 0.5342(4) 0.90587(19) 0.195(4) Uani 1 1 d . . .
H3S H 0.2926 0.5438 0.8899 0.293 Uiso 1 1 calc R . .
C34 C 0.4702(14) 0.5387(7) 0.8857(4) 0.233(6) Uani 1 1 d DU . .
H34A H 0.5403 0.5332 0.9071 0.280 Uiso 1 1 calc R . .
H34B H 0.4765 0.5789 0.8766 0.280 Uiso 1 1 calc R . .
C35 C 0.5123(13) 0.5043(6) 0.8492(3) 0.230(6) Uani 1 1 d DU . .
H35B H 0.4642 0.4679 0.8492 0.345 Uiso 1 1 calc R . .
H35C H 0.6084 0.4971 0.8508 0.345 Uiso 1 1 calc R . .
H35A H 0.4921 0.5251 0.8233 0.345 Uiso 1 1 calc R . .
O13A O 0.5276(3) 0.80419(12) 0.53573(9) 0.0462(8) Uani 1 1 d . . .
H13 H 0.5465 0.7748 0.5222 0.069 Uiso 1 1 calc R . .
O12 O 0.7138(3) 0.88668(14) 0.53480(10) 0.0548(9) Uani 1 1 d . . .
H12B H 0.6576 0.8755 0.5524 0.082 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6A C22 1.387(5) . ?
O6A C26 1.442(5) . ?
O5A C2 1.382(4) . ?
O5A C22 1.462(5) . ?
O10A C6 1.382(5) . ?
O10A C28 1.412(5) . ?
O11A C28 1.411(5) . ?
O11A C32 1.435(5) . ?
O12A C33 1.410(5) . ?
O12A H6 0.8200 . ?
O7A C25 1.417(5) . ?
O7A H2 0.8200 . ?
O2A C3 1.265(5) . ?
O3A C4 1.363(5) . ?
O3A H1 0.8200 . ?
O14A C30 1.426(4) . ?
O14A H14B 0.8200 . ?
O15A C29 1.428(4) . ?
O15A H9 0.8200 . ?
O1A C8 1.364(5) . ?
O1A C1 1.387(4) . ?
O4A C13 1.349(5) . ?
O4A C21 1.439(6) . ?
O9A C23 1.434(5) . ?
O9A H9A 0.8200 . ?
O8A C24 1.436(5) . ?
O8A H3 0.8200 . ?
O4 C13A 1.364(6) . ?
O4 C21A 1.422(7) . ?
O1 C8A 1.365(5) . ?
O1 C1A 1.381(4) . ?
O10 C6A 1.378(4) . ?
O10 C28A 1.399(5) . ?
O11 C28A 1.425(5) . ?
O11 C32A 1.431(5) . ?
O3 C4A 1.367(5) . ?
O3 H1A 0.8200 . ?
O5 C2A 1.392(5) . ?
O5 C22A 1.454(5) . ?
O6 C22A 1.388(4) . ?
O6 C26A 1.440(5) . ?
O7 C25A 1.419(5) . ?
O7 H7 0.7021 . ?
O8 C24A 1.426(5) . ?
O8 H3A 0.8200 . ?
O9 C23A 1.440(5) . ?
O9 H4A 0.8200 . ?
O2 C3A 1.259(5) . ?
O15 C29A 1.413(4) . ?
O15 H4 0.8200 . ?
O14 C30A 1.424(4) . ?
O14 H8A 0.8200 . ?
O13 C31A 1.420(5) . ?
O13 H13B 0.8200 . ?
C27 C26 1.523(6) . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27A 0.9600 . ?
C26 C25 1.539(6) . ?
C26 H26 0.9800 . ?
C22 C23 1.512(5) . ?
C22 H22 0.9800 . ?
C2 C1 1.353(5) . ?
C2 C3 1.420(6) . ?
C3 C9 1.440(5) . ?
C9 C8 1.403(5) . ?
C9 C4 1.417(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(6) . ?
C28 C29 1.509(5) . ?
C28 H28 0.9800 . ?
C32 C33 1.512(5) . ?
C32 C31 1.526(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C25 C24 1.511(6) . ?
C25 H25 0.9800 . ?
C31 O13A 1.414(5) . ?
C31 C30 1.525(5) . ?
C31 H31 0.9800 . ?
C30 C29 1.499(6) . ?
C30 H30 0.9800 . ?
C29 H29 0.9800 . ?
C7 C8 1.388(5) . ?
C7 C16 1.509(5) . ?
C16 C17 1.487(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.342(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.485(6) . ?
C18 C20 1.496(7) . ?
C20 H20C 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 C10 1.477(6) . ?
C10 C15 1.384(6) . ?
C10 C11 1.399(6) . ?
C15 C14 1.382(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.372(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.378(6) . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C12 C11 1.358(6) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C23 C24 1.502(6) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C21A H21D 0.9600 . ?
C13A C14A 1.362(6) . ?
C13A C12A 1.389(7) . ?
C14A C15A 1.371(6) . ?
C14A H14A 0.9300 . ?
C15A C10A 1.397(6) . ?
C15A H15A 0.9300 . ?
C10A C11A 1.401(6) . ?
C10A C1A 1.468(6) . ?
C1A C2A 1.335(5) . ?
C8A C7A 1.385(5) . ?
C8A C9A 1.390(5) . ?
C7A C6A 1.397(6) . ?
C7A C16A 1.507(5) . ?
C6A C5A 1.402(5) . ?
C28A C29A 1.516(5) . ?
C28A H28A 0.9800 . ?
C32A C33A 1.521(6) . ?
C32A C31A 1.535(5) . ?
C32A H32A 0.9800 . ?
C31A C30A 1.510(5) . ?
C31A H31A 0.9800 . ?
C33A O12 1.399(5) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C5A C4A 1.387(6) . ?
C5A H36 0.9300 . ?
C4A C9A 1.399(6) . ?
C9A C3A 1.436(5) . ?
C2A C3A 1.441(6) . ?
C22A C23A 1.524(5) . ?
C22A H22A 0.9800 . ?
C26A C25A 1.526(6) . ?
C26A C27A 1.528(6) . ?
C26A H26A 0.9800 . ?
C25A C24A 1.519(5) . ?
C25A H25A 0.9800 . ?
C24A C23A 1.508(6) . ?
C24A H24A 0.9800 . ?
C23A H23A 0.9800 . ?
C27A H27F 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27D 0.9600 . ?
C12A C11A 1.371(6) . ?
C12A H12A 0.9300 . ?
C11A H11A 0.9300 . ?
C16A C17A 1.492(6) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A C18A 1.327(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.497(6) . ?
C18A C20A 1.511(7) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20F 0.9600 . ?
C20A H20E 0.9600 . ?
C29A C30A 1.507(5) . ?
C29A H29A 0.9800 . ?
C30A H30A 0.9800 . ?
O2S C34A 1.409(12) . ?
O2S H1S 0.8200 . ?
C34A C35A 1.400(12) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C35A H35F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
O1S C34 1.300(13) . ?
O1S H3S 0.8200 . ?
C34 C35 1.449(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35A 0.9600 . ?
O13A H13 0.8200 . ?
O12 H12B 0.8200 . ?

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
C22 O6A C26 117.7(3) . . ?
C2 O5A C22 116.2(3) . . ?
C6 O10A C28 120.3(3) . . ?
C28 O11A C32 111.1(3) . . ?
C33 O12A H6 109.5 . . ?
C25 O7A H2 109.5 . . ?
C4 O3A H1 109.5 . . ?
C30 O14A H14B 109.5 . . ?
C29 O15A H9 109.5 . . ?
C8 O1A C1 121.4(3) . . ?
C13 O4A C21 117.3(4) . . ?
C23 O9A H9A 109.5 . . ?
C24 O8A H3 109.5 . . ?
C13A O4 C21A 118.1(4) . . ?
C8A O1 C1A 121.3(3) . . ?
C6A O10 C28A 119.3(3) . . ?
C28A O11 C32A 111.6(3) . . ?
C4A O3 H1A 109.5 . . ?
C2A O5 C22A 115.3(3) . . ?
C22A O6 C26A 115.7(3) . . ?
C25A O7 H7 130.3 . . ?
C24A O8 H3A 109.5 . . ?
C23A O9 H4A 109.5 . . ?
C29A O15 H4 109.5 . . ?
C30A O14 H8A 109.5 . . ?
C31A O13 H13B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
O6A C26 C27 105.9(4) . . ?
O6A C26 C25 112.1(3) . . ?
C27 C26 C25 111.0(4) . . ?
O6A C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C25 C26 H26 109.2 . . ?
O6A C22 O5A 111.5(3) . . ?
O6A C22 C23 112.6(3) . . ?
O5A C22 C23 105.3(3) . . ?
O6A C22 H22 109.1 . . ?
O5A C22 H22 109.1 . . ?
C23 C22 H22 109.1 . . ?
C1 C2 O5A 118.5(4) . . ?
C1 C2 C3 121.5(4) . . ?
O5A C2 C3 119.9(3) . . ?
O2A C3 C2 123.1(4) . . ?
O2A C3 C9 120.5(4) . . ?
C2 C3 C9 116.4(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C3 120.7(4) . . ?
C4 C9 C3 122.3(4) . . ?
O3A C4 C5 119.0(4) . . ?
O3A C4 C9 120.6(4) . . ?
C5 C4 C9 120.5(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 O10A 121.9(4) . . ?
C5 C6 C7 124.3(4) . . ?
O10A C6 C7 113.8(3) . . ?
O10A C28 O11A 108.5(3) . . ?
O10A C28 C29 107.6(3) . . ?
O11A C28 C29 109.9(3) . . ?
O10A C28 H28 110.3 . . ?
O11A C28 H28 110.3 . . ?
C29 C28 H28 110.3 . . ?
O11A C32 C33 107.5(3) . . ?
O11A C32 C31 109.3(3) . . ?
C33 C32 C31 114.1(3) . . ?
O11A C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C31 C32 H32 108.6 . . ?
O12A C33 C32 110.8(3) . . ?
O12A C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
O12A C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
O7A C25 C24 109.1(4) . . ?
O7A C25 C26 109.2(4) . . ?
C24 C25 C26 108.7(3) . . ?
O7A C25 H25 109.9 . . ?
C24 C25 H25 109.9 . . ?
C26 C25 H25 109.9 . . ?
O13A C31 C30 110.8(3) . . ?
O13A C31 C32 111.0(3) . . ?
C30 C31 C32 110.2(3) . . ?
O13A C31 H31 108.2 . . ?
C30 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
O14A C30 C29 108.9(3) . . ?
O14A C30 C31 110.6(3) . . ?
C29 C30 C31 110.1(3) . . ?
O14A C30 H30 109.1 . . ?
C29 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
O15A C29 C30 110.2(3) . . ?
O15A C29 C28 110.6(3) . . ?
C30 C29 C28 109.4(3) . . ?
O15A C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
C28 C29 H29 108.8 . . ?
C8 C7 C6 115.2(4) . . ?
C8 C7 C16 123.0(4) . . ?
C6 C7 C16 121.7(4) . . ?
C17 C16 C7 111.0(4) . . ?
C17 C16 H16A 109.4 . . ?
C7 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C7 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 128.7(4) . . ?
C18 C17 H17 115.7 . . ?
C16 C17 H17 115.7 . . ?
C17 C18 C19 124.6(5) . . ?
C17 C18 C20 120.9(5) . . ?
C19 C18 C20 114.5(4) . . ?
C18 C20 H20C 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C18 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1A C8 C7 116.6(3) . . ?
O1A C8 C9 119.2(3) . . ?
C7 C8 C9 124.2(4) . . ?
C2 C1 O1A 120.7(4) . . ?
C2 C1 C10 129.2(4) . . ?
O1A C1 C10 110.1(3) . . ?
C15 C10 C11 116.9(4) . . ?
C15 C10 C1 122.2(4) . . ?
C11 C10 C1 120.9(4) . . ?
C10 C15 C14 121.6(4) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
O4A C13 C14 125.4(4) . . ?
O4A C13 C12 116.3(4) . . ?
C14 C13 C12 118.3(4) . . ?
O4A C21 H21B 109.5 . . ?
O4A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4A C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
O9A C23 C24 110.9(3) . . ?
O9A C23 C22 105.9(3) . . ?
C24 C23 C22 111.6(3) . . ?
O9A C23 H23 109.4 . . ?
C24 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
O8A C24 C23 110.4(3) . . ?
O8A C24 C25 109.1(3) . . ?
C23 C24 C25 110.6(4) . . ?
O8A C24 H24 108.9 . . ?
C23 C24 H24 108.9 . . ?
C25 C24 H24 108.9 . . ?
O4 C21A H21E 109.5 . . ?
O4 C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O4 C21A H21D 109.5 . . ?
H21E C21A H21D 109.5 . . ?
H21F C21A H21D 109.5 . . ?
O4 C13A C14A 116.0(4) . . ?
O4 C13A C12A 124.0(4) . . ?
C14A C13A C12A 119.9(4) . . ?
C15A C14A C13A 120.8(4) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C10A 121.1(4) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
C11A C10A C15A 117.1(4) . . ?
C11A C10A C1A 118.5(4) . . ?
C15A C10A C1A 124.5(4) . . ?
C2A C1A O1 120.2(4) . . ?
C2A C1A C10A 131.2(4) . . ?
O1 C1A C10A 108.6(3) . . ?
O1 C8A C7A 114.8(3) . . ?
O1 C8A C9A 120.1(3) . . ?
C7A C8A C9A 125.1(4) . . ?
C8A C7A C6A 114.9(4) . . ?
C8A C7A C16A 121.8(4) . . ?
C6A C7A C16A 123.2(4) . . ?
O10 C6A C7A 113.9(3) . . ?
O10 C6A C5A 122.5(4) . . ?
C7A C6A C5A 123.6(4) . . ?
O10 C28A O11 107.9(3) . . ?
O10 C28A C29A 108.1(3) . . ?
O11 C28A C29A 109.0(3) . . ?
O10 C28A H28A 110.6 . . ?
O11 C28A H28A 110.6 . . ?
C29A C28A H28A 110.6 . . ?
O11 C32A C33A 105.9(3) . . ?
O11 C32A C31A 108.5(3) . . ?
C33A C32A C31A 115.0(3) . . ?
O11 C32A H32A 109.1 . . ?
C33A C32A H32A 109.1 . . ?
C31A C32A H32A 109.1 . . ?
O13 C31A C30A 111.8(4) . . ?
O13 C31A C32A 110.6(3) . . ?
C30A C31A C32A 109.2(3) . . ?
O13 C31A H31A 108.4 . . ?
C30A C31A H31A 108.4 . . ?
C32A C31A H31A 108.4 . . ?
O12 C33A C32A 112.3(4) . . ?
O12 C33A H33C 109.1 . . ?
C32A C33A H33C 109.1 . . ?
O12 C33A H33D 109.1 . . ?
C32A C33A H33D 109.1 . . ?
H33C C33A H33D 107.9 . . ?
C4A C5A C6A 117.7(4) . . ?
C4A C5A H36 121.1 . . ?
C6A C5A H36 121.1 . . ?
O3 C4A C5A 118.3(4) . . ?
O3 C4A C9A 119.9(4) . . ?
C5A C4A C9A 121.8(4) . . ?
C8A C9A C4A 116.8(4) . . ?
C8A C9A C3A 120.2(4) . . ?
C4A C9A C3A 122.9(4) . . ?
C1A C2A O5 120.2(4) . . ?
C1A C2A C3A 122.3(4) . . ?
O5 C2A C3A 117.5(3) . . ?
O6 C22A O5 109.9(3) . . ?
O6 C22A C23A 114.4(3) . . ?
O5 C22A C23A 106.9(3) . . ?
O6 C22A H22A 108.5 . . ?
O5 C22A H22A 108.5 . . ?
C23A C22A H22A 108.5 . . ?
O6 C26A C25A 110.5(3) . . ?
O6 C26A C27A 105.1(3) . . ?
C25A C26A C27A 112.6(3) . . ?
O6 C26A H26A 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C27A C26A H26A 109.5 . . ?
O7 C25A C24A 113.1(3) . . ?
O7 C25A C26A 109.1(3) . . ?
C24A C25A C26A 108.8(3) . . ?
O7 C25A H25A 108.6 . . ?
C24A C25A H25A 108.6 . . ?
C26A C25A H25A 108.6 . . ?
O8 C24A C23A 110.4(3) . . ?
O8 C24A C25A 113.5(3) . . ?
C23A C24A C25A 110.4(3) . . ?
O8 C24A H24A 107.4 . . ?
C23A C24A H24A 107.5 . . ?
C25A C24A H24A 107.4 . . ?
O9 C23A C24A 111.2(3) . . ?
O9 C23A C22A 105.8(3) . . ?
C24A C23A C22A 111.6(3) . . ?
O9 C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
C22A C23A H23A 109.4 . . ?
C26A C27A H27F 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27F C27A H27E 109.5 . . ?
C26A C27A H27D 109.5 . . ?
H27F C27A H27D 109.5 . . ?
H27E C27A H27D 109.5 . . ?
O2 C3A C9A 120.9(4) . . ?
O2 C3A C2A 123.4(4) . . ?
C9A C3A C2A 115.6(4) . . ?
C11A C12A C13A 119.4(4) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
C12A C11A C10A 121.7(4) . . ?
C12A C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
C17A C16A C7A 111.7(4) . . ?
C17A C16A H16C 109.3 . . ?
C7A C16A H16C 109.3 . . ?
C17A C16A H16D 109.3 . . ?
C7A C16A H16D 109.3 . . ?
H16C C16A H16D 107.9 . . ?
C18A C17A C16A 126.9(4) . . ?
C18A C17A H17A 116.6 . . ?
C16A C17A H17A 116.6 . . ?
C17A C18A C19A 124.0(4) . . ?
C17A C18A C20A 121.7(4) . . ?
C19A C18A C20A 114.3(4) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20F C20A H20E 109.5 . . ?
O15 C29A C30A 110.5(3) . . ?
O15 C29A C28A 110.8(3) . . ?
C30A C29A C28A 109.1(3) . . ?
O15 C29A H29A 108.8 . . ?
C30A C29A H29A 108.8 . . ?
C28A C29A H29A 108.8 . . ?
O14 C30A C29A 108.7(3) . . ?
O14 C30A C31A 112.6(3) . . ?
C29A C30A C31A 111.2(4) . . ?
O14 C30A H30A 108.0 . . ?
C29A C30A H30A 108.0 . . ?
C31A C30A H30A 108.0 . . ?
C34A O2S H1S 109.5 . . ?
C35A C34A O2S 117.5(11) . . ?
C35A C34A H34C 107.9 . . ?
O2S C34A H34C 107.9 . . ?
C35A C34A H34D 107.9 . . ?
O2S C34A H34D 107.9 . . ?
H34C C34A H34D 107.2 . . ?
C34A C35A H35F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
H35F C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35F C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34 O1S H3S 109.4 . . ?
O1S C34 C35 126.1(15) . . ?
O1S C34 H34A 105.8 . . ?
C35 C34 H34A 105.8 . . ?
O1S C34 H34B 105.9 . . ?
C35 C34 H34B 105.8 . . ?
H34A C34 H34B 106.2 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.4 . . ?
H35B C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
C31 O13A H13 109.5 . . ?
C33A O12 H12B 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
C22 O6A C26 C27 -172.0(3) . . . . ?
C22 O6A C26 C25 -50.8(5) . . . . ?
C26 O6A C22 O5A -69.0(4) . . . . ?
C26 O6A C22 C23 49.1(5) . . . . ?
C2 O5A C22 O6A -86.8(4) . . . . ?
C2 O5A C22 C23 150.8(3) . . . . ?
C22 O5A C2 C1 128.4(4) . . . . ?
C22 O5A C2 C3 -54.8(5) . . . . ?
C1 C2 C3 O2A 177.0(4) . . . . ?
O5A C2 C3 O2A 0.3(7) . . . . ?
C1 C2 C3 C9 -3.1(6) . . . . ?
O5A C2 C3 C9 -179.8(4) . . . . ?
O2A C3 C9 C8 -175.8(4) . . . . ?
C2 C3 C9 C8 4.3(6) . . . . ?
O2A C3 C9 C4 3.0(7) . . . . ?
C2 C3 C9 C4 -176.9(4) . . . . ?
C8 C9 C4 O3A -179.4(4) . . . . ?
C3 C9 C4 O3A 1.7(7) . . . . ?
C8 C9 C4 C5 1.8(6) . . . . ?
C3 C9 C4 C5 -177.1(4) . . . . ?
O3A C4 C5 C6 -179.9(4) . . . . ?
C9 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 O10A 177.7(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C28 O10A C6 C5 16.6(6) . . . . ?
C28 O10A C6 C7 -165.3(4) . . . . ?
C6 O10A C28 O11A -74.5(4) . . . . ?
C6 O10A C28 C29 166.7(3) . . . . ?
C32 O11A C28 O10A 177.3(3) . . . . ?
C32 O11A C28 C29 -65.4(4) . . . . ?
C28 O11A C32 C33 -172.8(3) . . . . ?
C28 O11A C32 C31 62.8(4) . . . . ?
O11A C32 C33 O12A -64.6(4) . . . . ?
C31 C32 C33 O12A 56.8(5) . . . . ?
O6A C26 C25 O7A 171.1(3) . . . . ?
C27 C26 C25 O7A -70.6(5) . . . . ?
O6A C26 C25 C24 52.2(5) . . . . ?
C27 C26 C25 C24 170.5(4) . . . . ?
O11A C32 C31 O13A -178.9(3) . . . . ?
C33 C32 C31 O13A 60.7(5) . . . . ?
O11A C32 C31 C30 -55.7(4) . . . . ?
C33 C32 C31 C30 -176.1(4) . . . . ?
O13A C31 C30 O14A -63.6(4) . . . . ?
C32 C31 C30 O14A 173.1(3) . . . . ?
O13A C31 C30 C29 175.9(3) . . . . ?
C32 C31 C30 C29 52.6(5) . . . . ?
O14A C30 C29 O15A 62.6(4) . . . . ?
C31 C30 C29 O15A -176.0(3) . . . . ?
O14A C30 C29 C28 -175.5(3) . . . . ?
C31 C30 C29 C28 -54.1(4) . . . . ?
O10A C28 C29 O15A -60.1(4) . . . . ?
O11A C28 C29 O15A -178.1(3) . . . . ?
O10A C28 C29 C30 178.2(3) . . . . ?
O11A C28 C29 C30 60.3(5) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
O10A C6 C7 C8 -177.3(4) . . . . ?
C5 C6 C7 C16 -175.2(4) . . . . ?
O10A C6 C7 C16 6.7(6) . . . . ?
C8 C7 C16 C17 -97.3(5) . . . . ?
C6 C7 C16 C17 78.3(5) . . . . ?
C7 C16 C17 C18 -139.9(5) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C16 C17 C18 C20 -179.4(5) . . . . ?
C1 O1A C8 C7 178.7(4) . . . . ?
C1 O1A C8 C9 -1.6(6) . . . . ?
C6 C7 C8 O1A 179.7(4) . . . . ?
C16 C7 C8 O1A -4.4(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C16 C7 C8 C9 176.0(4) . . . . ?
C4 C9 C8 O1A 179.1(4) . . . . ?
C3 C9 C8 O1A -2.0(6) . . . . ?
C4 C9 C8 C7 -1.3(6) . . . . ?
C3 C9 C8 C7 177.6(4) . . . . ?
O5A C2 C1 O1A 176.4(3) . . . . ?
C3 C2 C1 O1A -0.4(7) . . . . ?
O5A C2 C1 C10 -2.6(7) . . . . ?
C3 C2 C1 C10 -179.3(4) . . . . ?
C8 O1A C1 C2 2.9(6) . . . . ?
C8 O1A C1 C10 -178.0(3) . . . . ?
C2 C1 C10 C15 25.1(7) . . . . ?
O1A C1 C10 C15 -153.9(4) . . . . ?
C2 C1 C10 C11 -155.0(5) . . . . ?
O1A C1 C10 C11 26.0(6) . . . . ?
C11 C10 C15 C14 0.3(7) . . . . ?
C1 C10 C15 C14 -179.7(4) . . . . ?
C10 C15 C14 C13 0.3(7) . . . . ?
C21 O4A C13 C14 -2.5(8) . . . . ?
C21 O4A C13 C12 178.9(5) . . . . ?
C15 C14 C13 O4A -179.6(5) . . . . ?
C15 C14 C13 C12 -1.0(7) . . . . ?
O4A C13 C12 C11 179.7(5) . . . . ?
C14 C13 C12 C11 1.1(8) . . . . ?
C13 C12 C11 C10 -0.4(8) . . . . ?
C15 C10 C11 C12 -0.3(7) . . . . ?
C1 C10 C11 C12 179.8(5) . . . . ?
O6A C22 C23 O9A 70.3(4) . . . . ?
O5A C22 C23 O9A -168.0(3) . . . . ?
O6A C22 C23 C24 -50.5(5) . . . . ?
O5A C22 C23 C24 71.1(4) . . . . ?
O9A C23 C24 O8A 58.4(4) . . . . ?
C22 C23 C24 O8A 176.3(3) . . . . ?
O9A C23 C24 C25 -62.4(4) . . . . ?
C22 C23 C24 C25 55.5(5) . . . . ?
O7A C25 C24 O8A 63.7(4) . . . . ?
C26 C25 C24 O8A -177.4(3) . . . . ?
O7A C25 C24 C23 -174.8(3) . . . . ?
C26 C25 C24 C23 -55.8(5) . . . . ?
C21A O4 C13A C14A 178.6(6) . . . . ?
C21A O4 C13A C12A -4.7(9) . . . . ?
O4 C13A C14A C15A 179.8(5) . . . . ?
C12A C13A C14A C15A 3.0(8) . . . . ?
C13A C14A C15A C10A -1.1(7) . . . . ?
C14A C15A C10A C11A -0.2(7) . . . . ?
C14A C15A C10A C1A 178.6(4) . . . . ?
C8A O1 C1A C2A 4.4(6) . . . . ?
C8A O1 C1A C10A -176.0(3) . . . . ?
C11A C10A C1A C2A -157.1(5) . . . . ?
C15A C10A C1A C2A 24.1(7) . . . . ?
C11A C10A C1A O1 23.4(5) . . . . ?
C15A C10A C1A O1 -155.4(4) . . . . ?
C1A O1 C8A C7A 179.5(4) . . . . ?
C1A O1 C8A C9A -1.0(6) . . . . ?
O1 C8A C7A C6A 179.5(4) . . . . ?
C9A C8A C7A C6A 0.1(6) . . . . ?
O1 C8A C7A C16A -4.5(6) . . . . ?
C9A C8A C7A C16A 176.0(4) . . . . ?
C28A O10 C6A C7A -173.0(3) . . . . ?
C28A O10 C6A C5A 8.4(6) . . . . ?
C8A C7A C6A O10 -175.9(4) . . . . ?
C16A C7A C6A O10 8.2(6) . . . . ?
C8A C7A C6A C5A 2.7(6) . . . . ?
C16A C7A C6A C5A -173.2(4) . . . . ?
C6A O10 C28A O11 -68.1(4) . . . . ?
C6A O10 C28A C29A 174.1(4) . . . . ?
C32A O11 C28A O10 177.2(3) . . . . ?
C32A O11 C28A C29A -65.6(4) . . . . ?
C28A O11 C32A C33A -171.3(3) . . . . ?
C28A O11 C32A C31A 64.7(4) . . . . ?
O11 C32A C31A O13 179.2(3) . . . . ?
C33A C32A C31A O13 60.9(5) . . . . ?
O11 C32A C31A C30A -57.4(4) . . . . ?
C33A C32A C31A C30A -175.7(4) . . . . ?
O11 C32A C33A O12 -60.7(4) . . . . ?
C31A C32A C33A O12 59.0(5) . . . . ?
O10 C6A C5A C4A 175.9(4) . . . . ?
C7A C6A C5A C4A -2.6(7) . . . . ?
C6A C5A C4A O3 179.9(4) . . . . ?
C6A C5A C4A C9A -0.3(7) . . . . ?
O1 C8A C9A C4A 177.8(4) . . . . ?
C7A C8A C9A C4A -2.7(7) . . . . ?
O1 C8A C9A C3A -4.1(6) . . . . ?
C7A C8A C9A C3A 175.3(4) . . . . ?
O3 C4A C9A C8A -177.5(4) . . . . ?
C5A C4A C9A C8A 2.8(7) . . . . ?
O3 C4A C9A C3A 4.5(7) . . . . ?
C5A C4A C9A C3A -175.2(4) . . . . ?
O1 C1A C2A O5 175.9(4) . . . . ?
C10A C1A C2A O5 -3.5(7) . . . . ?
O1 C1A C2A C3A -2.6(7) . . . . ?
C10A C1A C2A C3A 178.0(4) . . . . ?
C22A O5 C2A C1A 125.4(4) . . . . ?
C22A O5 C2A C3A -56.1(5) . . . . ?
C26A O6 C22A O5 -70.0(4) . . . . ?
C26A O6 C22A C23A 50.3(5) . . . . ?
C2A O5 C22A O6 -109.0(4) . . . . ?
C2A O5 C22A C23A 126.3(3) . . . . ?
C22A O6 C26A C25A -56.0(4) . . . . ?
C22A O6 C26A C27A -177.8(3) . . . . ?
O6 C26A C25A O7 -178.1(3) . . . . ?
C27A C26A C25A O7 -60.8(5) . . . . ?
O6 C26A C25A C24A 58.1(4) . . . . ?
C27A C26A C25A C24A 175.4(4) . . . . ?
O7 C25A C24A O8 57.3(5) . . . . ?
C26A C25A C24A O8 178.7(3) . . . . ?
O7 C25A C24A C23A -178.2(3) . . . . ?
C26A C25A C24A C23A -56.8(4) . . . . ?
O8 C24A C23A O9 59.3(4) . . . . ?
C25A C24A C23A O9 -67.0(4) . . . . ?
O8 C24A C23A C22A 177.1(3) . . . . ?
C25A C24A C23A C22A 50.9(4) . . . . ?
O6 C22A C23A O9 74.0(4) . . . . ?
O5 C22A C23A O9 -164.1(3) . . . . ?
O6 C22A C23A C24A -47.1(5) . . . . ?
O5 C22A C23A C24A 74.8(4) . . . . ?
C8A C9A C3A O2 -177.4(4) . . . . ?
C4A C9A C3A O2 0.6(7) . . . . ?
C8A C9A C3A C2A 5.6(6) . . . . ?
C4A C9A C3A C2A -176.5(4) . . . . ?
C1A C2A C3A O2 -179.3(5) . . . . ?
O5 C2A C3A O2 2.2(7) . . . . ?
C1A C2A C3A C9A -2.3(6) . . . . ?
O5 C2A C3A C9A 179.1(4) . . . . ?
O4 C13A C12A C11A 180.0(5) . . . . ?
C14A C13A C12A C11A -3.5(8) . . . . ?
C13A C12A C11A C10A 2.2(7) . . . . ?
C15A C10A C11A C12A -0.4(7) . . . . ?
C1A C10A C11A C12A -179.3(4) . . . . ?
C8A C7A C16A C17A -78.4(5) . . . . ?
C6A C7A C16A C17A 97.1(5) . . . . ?
C7A C16A C17A C18A -132.9(5) . . . . ?
C16A C17A C18A C19A -1.3(8) . . . . ?
C16A C17A C18A C20A 179.0(5) . . . . ?
O10 C28A C29A O15 -62.6(4) . . . . ?
O11 C28A C29A O15 -179.6(3) . . . . ?
O10 C28A C29A C30A 175.6(3) . . . . ?
O11 C28A C29A C30A 58.5(4) . . . . ?
O15 C29A C30A O14 59.1(4) . . . . ?
C28A C29A C30A O14 -178.9(4) . . . . ?
O15 C29A C30A C31A -176.4(3) . . . . ?
C28A C29A C30A C31A -54.3(4) . . . . ?
O13 C31A C30A O14 -61.1(5) . . . . ?
C32A C31A C30A O14 176.2(4) . . . . ?
O13 C31A C30A C29A 176.5(3) . . . . ?
C32A C31A C30A C29A 53.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_dm14467_0m
_database_code_depnum_ccdc_archive 'CCDC 1409992'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;
_audit_creation_date             2014-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H40 O15, C3 H8 O'
_chemical_formula_sum            'C36 H48 O16'
_chemical_formula_weight         736.74
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, -z'
3 '-x, y+1/2, -z+1/2'
4 '-x+1/2, -y, z+1/2'

_cell_length_a                   9.7400(3)
_cell_length_b                   22.9011(7)
_cell_length_c                   31.3079(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6983.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6874
_cell_measurement_temperature    130
_cell_measurement_theta_max      67.987
_cell_measurement_theta_min      2.390
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.8590.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46294
_diffrn_reflns_theta_full        69.60
_diffrn_reflns_theta_max         69.60
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                10509
_reflns_number_total             12619
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         12619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0943P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C33(H33A,H33B), C16A(H16C,H16D), C33A(H33C,H33D), C1S(H1SA,
 H1SB), C2S(H2SA,H2SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C12(H12A), C14(H14A), C15(H15A), C17(H17), C5A(H5A),
 C11A(H11A), C12A(H12C), C14A(H14C), C15A(H15C), C17A(H17A)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,
 H27C), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F),
 C27A(H27D,H27E,H27F), C3S(H3SA,H3SB,H3SC), C6S(H6SA,H6SB,H6SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O8(H8), O9(H9), O12(H12), O13(H13), O14(H14), O15(H15),
 O3A(H3A), O7A(H7A), O8A(H8A), O9A(H9A), O12A(H12B), O13A(H13A), O14A(H14B),
 O15A(H15B), O1S(H1S), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O2 O 0.5696(3) 0.01230(8) 0.19805(6) 0.0285(5) Uani 1 d . . .
O3 O 0.7252(3) 0.03277(8) 0.26338(7) 0.0337(6) Uani 1 d . . .
H3 H 0.6762 0.0112 0.2480 0.050 Uiso 1 calc . . GR
O4 O 0.0692(3) 0.27715(10) 0.05644(7) 0.0411(7) Uani 1 d . . .
O5 O 0.3950(2) 0.05345(8) 0.13368(6) 0.0232(5) Uani 1 d . . .
O6 O 0.5463(3) 0.05435(8) 0.07440(6) 0.0272(5) Uani 1 d . . .
O7 O 0.2748(3) 0.02715(11) -0.00578(7) 0.0392(6) Uani 1 d . . .
H7 H 0.3063 0.0298 -0.0307 0.059 Uiso 1 calc . . GR
O8 O 0.2625(3) -0.07583(9) 0.04445(6) 0.0308(5) Uani 1 d . . .
H8 H 0.2100 -0.0900 0.0631 0.046 Uiso 1 calc . . GR
O9 O 0.5314(2) -0.07117(8) 0.07834(7) 0.0274(5) Uani 1 d . . .
H9 H 0.5003 -0.1048 0.0737 0.041 Uiso 1 calc . . GR
O10 O 0.6943(2) 0.22355(8) 0.32483(6) 0.0209(4) Uani 1 d . . .
O11 O 0.7668(2) 0.17036(8) 0.38267(6) 0.0218(4) Uani 1 d . . .
O12 O 0.7245(3) 0.11968(9) 0.46439(7) 0.0325(5) Uani 1 d . . .
H12 H 0.7294 0.1007 0.4873 0.049 Uiso 1 calc . . GR
O13 O 1.0268(3) 0.20123(9) 0.46493(6) 0.0279(5) Uani 1 d . . .
H13 H 1.0674 0.1703 0.4580 0.042 Uiso 1 calc . . GR
O14 O 0.9666(3) 0.31472(8) 0.43094(6) 0.0273(5) Uani 1 d . . .
H14 H 0.9862 0.3066 0.4564 0.041 Uiso 1 calc . . GR
O15 O 0.8718(2) 0.31572(8) 0.34632(6) 0.0253(5) Uani 1 d . . .
H15 H 0.8157 0.3169 0.3260 0.038 Uiso 1 calc . . GR
C2 C 0.4455(3) 0.08939(12) 0.16556(8) 0.0224(7) Uani 1 d . . .
C3 C 0.5348(4) 0.06453(11) 0.19806(8) 0.0236(7) Uani 1 d . . .
C4 C 0.6752(4) 0.08747(12) 0.26262(9) 0.0261(7) Uani 1 d . . .
C5 C 0.7145(4) 0.12610(12) 0.29414(9) 0.0235(7) Uani 1 d . . .
H5 H 0.7756 0.1141 0.3161 0.028 Uiso 1 calc . . R
C6 C 0.6635(3) 0.18310(12) 0.29342(8) 0.0213(6) Uani 1 d . . .
C7 C 0.5738(3) 0.20376(11) 0.26225(8) 0.0212(6) Uani 1 d . . .
C8 C 0.5359(3) 0.16263(11) 0.23111(8) 0.0206(6) Uani 1 d . . .
C9 C 0.5820(3) 0.10520(12) 0.23045(8) 0.0214(6) Uani 1 d . . .
C10 C 0.3154(4) 0.17863(12) 0.13771(8) 0.0232(7) Uani 1 d . . .
C11 C 0.3230(4) 0.23956(13) 0.13557(10) 0.0322(8) Uani 1 d . . .
H11 H 0.3861 0.2597 0.1534 0.039 Uiso 1 calc . . R
C12 C 0.2408(4) 0.27075(13) 0.10821(10) 0.0379(9) Uani 1 d . . .
H12A H 0.2482 0.3121 0.1071 0.045 Uiso 1 calc . . R
C13 C 0.1475(4) 0.24250(13) 0.08232(9) 0.0309(8) Uani 1 d . . .
C14 C 0.1370(4) 0.18231(13) 0.08364(9) 0.0276(7) Uani 1 d . . .
H14A H 0.0734 0.1625 0.0658 0.033 Uiso 1 calc . . R
C15 C 0.2216(4) 0.15090(12) 0.11166(9) 0.0252(7) Uani 1 d . . .
H15A H 0.2142 0.1096 0.1127 0.030 Uiso 1 calc . . R
C16 C 0.5313(4) 0.26706(11) 0.26041(9) 0.0240(7) Uani 1 d . . .
H16A H 0.4483 0.2711 0.2424 0.029 Uiso 1 calc . . R
H16B H 0.5087 0.2810 0.2895 0.029 Uiso 1 calc . . R
C17 C 0.6447(4) 0.30335(12) 0.24224(8) 0.0282(7) Uani 1 d . . .
H17 H 0.6903 0.2869 0.2183 0.034 Uiso 1 calc . . R
C18 C 0.6914(4) 0.35556(12) 0.25478(9) 0.0272(7) Uani 1 d . . .
C19 C 0.6289(4) 0.39085(13) 0.29096(11) 0.0339(8) Uani 1 d . . .
H19A H 0.5753 0.4232 0.2791 0.051 Uiso 1 calc . . GR
H19B H 0.7023 0.4064 0.3091 0.051 Uiso 1 calc . . GR
H19C H 0.5689 0.3657 0.3080 0.051 Uiso 1 calc . . GR
C20 C 0.8082(5) 0.38483(14) 0.23179(12) 0.0425(10) Uani 1 d . . .
H20A H 0.8459 0.3581 0.2103 0.064 Uiso 1 calc . . GR
H20B H 0.8800 0.3952 0.2524 0.064 Uiso 1 calc . . GR
H20C H 0.7747 0.4203 0.2177 0.064 Uiso 1 calc . . GR
C21 C -0.0288(5) 0.24929(15) 0.02930(11) 0.0431(10) Uani 1 d . . .
H21A H 0.0194 0.2256 0.0080 0.065 Uiso 1 calc . . GR
H21B H -0.0843 0.2790 0.0148 0.065 Uiso 1 calc . . GR
H21C H -0.0886 0.2241 0.0465 0.065 Uiso 1 calc . . GR
C22 C 0.4946(4) 0.02147(12) 0.10866(8) 0.0238(7) Uani 1 d . . .
H22 H 0.5730 0.0108 0.1277 0.029 Uiso 1 calc . . R
C23 C 0.4242(3) -0.03461(12) 0.09425(9) 0.0231(6) Uani 1 d . . .
H23 H 0.3786 -0.0538 0.1192 0.028 Uiso 1 calc . . R
C24 C 0.3179(4) -0.02172(12) 0.05956(8) 0.0237(7) Uani 1 d . . .
H24 H 0.2423 0.0024 0.0720 0.028 Uiso 1 calc . . R
C25 C 0.3833(4) 0.01136(13) 0.02304(9) 0.0264(7) Uani 1 d . . .
H25 H 0.4523 -0.0138 0.0082 0.032 Uiso 1 calc . . R
C26 C 0.4519(4) 0.06678(12) 0.04006(9) 0.0305(8) Uani 1 d . . .
H26 H 0.3799 0.0945 0.0503 0.037 Uiso 1 calc . . R
C27 C 0.5370(5) 0.09594(15) 0.00579(10) 0.0433(10) Uani 1 d . . .
H27A H 0.5869 0.1290 0.0181 0.065 Uiso 1 calc . . GR
H27B H 0.4765 0.1099 -0.0170 0.065 Uiso 1 calc . . GR
H27C H 0.6026 0.0678 -0.0060 0.065 Uiso 1 calc . . GR
C28 C 0.8059(3) 0.21365(11) 0.35241(8) 0.0198(6) Uani 1 d . . .
H28 H 0.8891 0.2011 0.3361 0.024 Uiso 1 calc . . R
C29 C 0.8318(3) 0.27077(11) 0.37569(8) 0.0196(6) Uani 1 d . . .
H29 H 0.7467 0.2830 0.3912 0.024 Uiso 1 calc . . R
C30 C 0.9475(4) 0.26197(11) 0.40729(8) 0.0222(6) Uani 1 d . . .
H30 H 1.0337 0.2530 0.3912 0.027 Uiso 1 calc . . R
C31 C 0.9142(4) 0.21074(11) 0.43692(8) 0.0216(6) Uani 1 d . . .
H31 H 0.8322 0.2214 0.4545 0.026 Uiso 1 calc . . R
C32 C 0.8791(3) 0.15653(12) 0.41081(8) 0.0209(6) Uani 1 d . . .
H32 H 0.9607 0.1455 0.3932 0.025 Uiso 1 calc . . R
C33 C 0.8372(4) 0.10458(12) 0.43761(9) 0.0250(7) Uani 1 d . . .
H33A H 0.8108 0.0718 0.4187 0.030 Uiso 1 calc . . R
H33B H 0.9157 0.0918 0.4554 0.030 Uiso 1 calc . . R
O1 O 0.4478(2) 0.18221(8) 0.19992(6) 0.0226(5) Uani 1 d . . .
O1A O 0.9779(2) 0.18630(8) 0.21193(6) 0.0239(5) Uani 1 d . . .
O2A O 1.0884(3) 0.01523(8) 0.21381(7) 0.0337(6) Uani 1 d . . .
O3A O 1.2562(3) 0.03757(8) 0.27444(6) 0.0345(6) Uani 1 d . . .
H3A H 1.2211 0.0186 0.2542 0.052 Uiso 1 calc . . GR
O4A O 0.5810(3) 0.27644(11) 0.07142(8) 0.0503(8) Uani 1 d . . .
O5A O 0.9096(2) 0.05431(8) 0.15118(6) 0.0255(5) Uani 1 d . . .
O6A O 1.0171(2) 0.04346(8) 0.08510(6) 0.0258(5) Uani 1 d . . .
O7A O 0.7569(3) -0.04673(9) 0.03091(6) 0.0281(5) Uani 1 d . . .
H7A H 0.6905 -0.0574 0.0462 0.042 Uiso 1 calc . . GR
O8A O 0.8259(2) -0.11822(8) 0.10441(7) 0.0272(5) Uani 1 d . . .
H8A H 0.8895 -0.1366 0.0923 0.041 Uiso 1 calc . . GR
O9A O 1.0963(2) -0.07350(8) 0.11615(6) 0.0251(5) Uani 1 d . . .
H9A H 1.0988 -0.1063 0.1281 0.038 Uiso 1 calc . . GR
O10A O 1.2343(2) 0.23060(8) 0.33335(6) 0.0237(5) Uani 1 d . . .
O11A O 1.2840(2) 0.17247(8) 0.39056(6) 0.0241(5) Uani 1 d . . .
O12A O 1.2014(3) 0.11281(9) 0.46383(7) 0.0311(5) Uani 1 d . . .
H12B H 1.2027 0.0981 0.4884 0.047 Uiso 1 calc . . GR
O13A O 1.5127(3) 0.18942(9) 0.48325(6) 0.0288(5) Uani 1 d . . .
H13A H 1.5750 0.1693 0.4720 0.043 Uiso 1 calc . . GR
O14A O 1.4836(3) 0.30914(8) 0.44960(6) 0.0306(5) Uani 1 d . . .
H14B H 1.4946 0.3003 0.4754 0.046 Uiso 1 calc . . GR
O15A O 1.4105(3) 0.31790(8) 0.36430(6) 0.0264(5) Uani 1 d . . .
H15B H 1.3650 0.3483 0.3692 0.040 Uiso 1 calc . . GR
C1A C 0.9294(4) 0.14965(12) 0.18078(8) 0.0224(7) Uani 1 d . . .
C2A C 0.9645(4) 0.09201(12) 0.18087(8) 0.0241(7) Uani 1 d . . .
C3A C 1.0565(4) 0.06833(12) 0.21255(9) 0.0259(7) Uani 1 d . . .
C4A C 1.2086(4) 0.09318(12) 0.27372(9) 0.0277(7) Uani 1 d . . .
C5A C 1.2530(4) 0.13266(12) 0.30389(9) 0.0254(7) Uani 1 d . . .
H5A H 1.3176 0.1213 0.3251 0.031 Uiso 1 calc . . R
C6A C 1.2018(4) 0.18956(12) 0.30291(8) 0.0235(7) Uani 1 d . . .
C7A C 1.1103(3) 0.20937(11) 0.27182(8) 0.0207(6) Uani 1 d . . .
C8A C 1.0680(4) 0.16738(12) 0.24206(8) 0.0230(7) Uani 1 d . . .
C9A C 1.1113(4) 0.10986(12) 0.24272(8) 0.0230(7) Uani 1 d . . .
C10A C 0.8408(4) 0.18230(12) 0.15137(8) 0.0237(7) Uani 1 d . . .
C11A C 0.8547(4) 0.24320(12) 0.14813(9) 0.0301(8) Uani 1 d . . .
H11A H 0.9243 0.2623 0.1642 0.036 Uiso 1 calc . . R
C12A C 0.7700(4) 0.27600(13) 0.12226(10) 0.0368(9) Uani 1 d . . .
H12C H 0.7807 0.3172 0.1208 0.044 Uiso 1 calc . . R
C13A C 0.6695(4) 0.24856(14) 0.09849(10) 0.0359(9) Uani 1 d . . .
C14A C 0.6546(4) 0.18828(14) 0.10029(9) 0.0316(7) Uani 1 d . . .
H14C H 0.5864 0.1696 0.0835 0.038 Uiso 1 calc . . R
C15A C 0.7386(4) 0.15544(13) 0.12643(9) 0.0264(7) Uani 1 d . . .
H15C H 0.7273 0.1143 0.1276 0.032 Uiso 1 calc . . R
C16A C 1.0639(4) 0.27210(11) 0.26786(8) 0.0231(7) Uani 1 d . . .
H16C H 0.9661 0.2731 0.2593 0.028 Uiso 1 calc . . R
H16D H 1.0722 0.2916 0.2960 0.028 Uiso 1 calc . . R
C17A C 1.1481(4) 0.30446(12) 0.23558(9) 0.0267(7) Uani 1 d . . .
H17A H 1.1564 0.2870 0.2082 0.032 Uiso 1 calc . . R
C18A C 1.2124(4) 0.35516(12) 0.24130(9) 0.0276(7) Uani 1 d . . .
C19A C 1.2100(5) 0.39053(13) 0.28155(10) 0.0380(9) Uani 1 d . . .
H19D H 1.1583 0.4266 0.2767 0.057 Uiso 1 calc . . GR
H19E H 1.3043 0.4002 0.2900 0.057 Uiso 1 calc . . GR
H19F H 1.1659 0.3679 0.3043 0.057 Uiso 1 calc . . GR
C20A C 1.2988(5) 0.38178(14) 0.20637(10) 0.0389(9) Uani 1 d . . .
H20D H 1.3959 0.3799 0.2145 0.058 Uiso 1 calc . . GR
H20E H 1.2719 0.4226 0.2022 0.058 Uiso 1 calc . . GR
H20F H 1.2846 0.3601 0.1798 0.058 Uiso 1 calc . . GR
C21A C 0.5810(7) 0.33896(18) 0.07212(16) 0.0787(19) Uani 1 d . . .
H21D H 0.5033 0.3536 0.0554 0.118 Uiso 1 calc . . GR
H21E H 0.6670 0.3535 0.0598 0.118 Uiso 1 calc . . GR
H21F H 0.5729 0.3526 0.1017 0.118 Uiso 1 calc . . GR
C22A C 1.0127(4) 0.02250(11) 0.12699(8) 0.0233(7) Uani 1 d . . .
H22A H 1.1044 0.0291 0.1405 0.028 Uiso 1 calc . . R
C23A C 0.9779(3) -0.04240(11) 0.13012(8) 0.0217(6) Uani 1 d . . .
H23A H 0.9582 -0.0526 0.1606 0.026 Uiso 1 calc . . R
C24A C 0.8539(3) -0.05760(11) 0.10274(9) 0.0219(6) Uani 1 d . . .
H24A H 0.7729 -0.0370 0.1153 0.026 Uiso 1 calc . . R
C25A C 0.8726(3) -0.03473(12) 0.05743(9) 0.0228(6) Uani 1 d . . .
H25A H 0.9556 -0.0535 0.0446 0.027 Uiso 1 calc . . R
C26A C 0.8956(4) 0.03159(12) 0.05937(9) 0.0250(7) Uani 1 d . . .
H26A H 0.8138 0.0509 0.0725 0.030 Uiso 1 calc . . R
C27A C 0.9239(4) 0.05813(15) 0.01616(10) 0.0393(9) Uani 1 d . . .
H27D H 0.9275 0.1007 0.0188 0.059 Uiso 1 calc . . GR
H27E H 0.8505 0.0472 -0.0037 0.059 Uiso 1 calc . . GR
H27F H 1.0120 0.0437 0.0054 0.059 Uiso 1 calc . . GR
C28A C 1.3375(3) 0.21732(11) 0.36360(8) 0.0204(6) Uani 1 d . . .
H28A H 1.4242 0.2045 0.3493 0.024 Uiso 1 calc . . R
C29A C 1.3608(3) 0.27191(11) 0.39024(8) 0.0197(6) Uani 1 d . . .
H29A H 1.2721 0.2840 0.4037 0.024 Uiso 1 calc . . R
C30A C 1.4639(4) 0.25727(11) 0.42512(8) 0.0223(6) Uani 1 d . . .
H30A H 1.5530 0.2466 0.4113 0.027 Uiso 1 calc . . R
C31A C 1.4149(4) 0.20569(11) 0.45149(8) 0.0213(6) Uani 1 d . . .
H31A H 1.3274 0.2169 0.4661 0.026 Uiso 1 calc . . R
C32A C 1.3850(4) 0.15433(11) 0.42118(8) 0.0231(7) Uani 1 d . . .
H32A H 1.4713 0.1436 0.4058 0.028 Uiso 1 calc . . R
C33A C 1.3272(4) 0.10036(12) 0.44269(9) 0.0287(7) Uani 1 d . . .
H33C H 1.3118 0.0696 0.4210 0.034 Uiso 1 calc . . R
H33D H 1.3946 0.0854 0.4637 0.034 Uiso 1 calc . . R
O1S O 0.6695(4) 0.49205(15) 0.14798(9) 0.0613(9) Uani 1 d . . .
H1S H 0.7135 0.5067 0.1684 0.092 Uiso 1 calc . . GR
C1S C 0.5340(6) 0.4785(2) 0.16154(16) 0.0658(13) Uani 1 d . . .
H1SA H 0.5211 0.4906 0.1916 0.079 Uiso 1 calc . . R
H1SB H 0.5182 0.4359 0.1596 0.079 Uiso 1 calc . . R
C2S C 0.4337(6) 0.5103(2) 0.13338(15) 0.0640(13) Uani 1 d . . .
H2SA H 0.3410 0.5081 0.1462 0.077 Uiso 1 calc . . R
H2SB H 0.4600 0.5520 0.1317 0.077 Uiso 1 calc . . R
C3S C 0.4291(6) 0.4853(2) 0.08928(14) 0.0667(14) Uani 1 d . . .
H3SA H 0.3867 0.5136 0.0698 0.100 Uiso 1 calc . . GR
H3SB H 0.3749 0.4493 0.0895 0.100 Uiso 1 calc . . GR
H3SC H 0.5227 0.4767 0.0797 0.100 Uiso 1 calc . . GR
O2S O -0.1669(4) 0.43799(16) 0.08999(10) 0.0663(9) Uani 1 d . . .
H2S H -0.1661 0.4747 0.0904 0.099 Uiso 1 calc . . GR
C4S C -0.0469(6) 0.41590(19) 0.11229(13) 0.0600(13) Uani 1 d . . .
H4SA H -0.0076 0.3828 0.0960 0.072 Uiso 1 calc . . R
H4SB H -0.0748 0.4012 0.1407 0.072 Uiso 1 calc . . R
C5S C 0.0587(6) 0.4616(2) 0.11760(15) 0.0632(13) Uani 1 d . . .
H5SA H 0.0813 0.4782 0.0893 0.076 Uiso 1 calc . . R
H5SB H 0.1432 0.4437 0.1293 0.076 Uiso 1 calc . . R
C6S C 0.0128(6) 0.5104(2) 0.14705(17) 0.0745(16) Uani 1 d . . .
H6SA H -0.0706 0.5285 0.1356 0.112 Uiso 1 calc . . GR
H6SB H 0.0855 0.5398 0.1491 0.112 Uiso 1 calc . . GR
H6SC H -0.0063 0.4945 0.1755 0.112 Uiso 1 calc . . GR
C1 C 0.4048(3) 0.14628(12) 0.16742(8) 0.0206(6) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C3 1.243(3) . ?
O3 H3 0.8400 . ?
O3 C4 1.344(3) . ?
O4 C13 1.367(4) . ?
O4 C21 1.428(4) . ?
O5 C2 1.384(3) . ?
O5 C22 1.446(4) . ?
O6 C22 1.404(3) . ?
O6 C26 1.443(4) . ?
O7 H7 0.8400 . ?
O7 C25 1.436(4) . ?
O8 H8 0.8400 . ?
O8 C24 1.432(3) . ?
O9 H9 0.8400 . ?
O9 C23 1.428(4) . ?
O10 C6 1.384(3) . ?
O10 C28 1.407(4) . ?
O11 C28 1.423(3) . ?
O11 C32 1.440(4) . ?
O12 H12 0.8400 . ?
O12 C33 1.424(4) . ?
O13 H13 0.8400 . ?
O13 C31 1.422(4) . ?
O14 H14 0.8400 . ?
O14 C30 1.429(3) . ?
O15 H15 0.8400 . ?
O15 C29 1.434(3) . ?
C2 C3 1.454(4) . ?
C2 C1 1.363(4) . ?
C3 C9 1.452(4) . ?
C4 C5 1.380(4) . ?
C4 C9 1.416(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.405(4) . ?
C7 C16 1.509(4) . ?
C8 C9 1.390(4) . ?
C8 O1 1.375(3) . ?
C10 C11 1.399(4) . ?
C10 C15 1.379(4) . ?
C10 C1 1.474(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.378(5) . ?
C13 C14 1.383(4) . ?
C14 H14A 0.9500 . ?
C14 C15 1.402(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.494(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.338(4) . ?
C18 C19 1.519(4) . ?
C18 C20 1.504(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.524(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.512(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.530(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.511(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.519(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.513(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.531(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.525(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.512(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O1 C1 1.374(3) . ?
O1A C1A 1.371(3) . ?
O1A C8A 1.359(4) . ?
O2A C3A 1.256(3) . ?
O3A H3A 0.8400 . ?
O3A C4A 1.356(4) . ?
O4A C13A 1.367(4) . ?
O4A C21A 1.432(5) . ?
O5A C2A 1.376(3) . ?
O5A C22A 1.453(4) . ?
O6A C22A 1.397(3) . ?
O6A C26A 1.457(4) . ?
O7A H7A 0.8400 . ?
O7A C25A 1.426(4) . ?
O8A H8A 0.8400 . ?
O8A C24A 1.416(3) . ?
O9A H9A 0.8400 . ?
O9A C23A 1.424(4) . ?
O10A C6A 1.375(3) . ?
O10A C28A 1.414(4) . ?
O11A C28A 1.428(3) . ?
O11A C32A 1.435(4) . ?
O12A H12B 0.8400 . ?
O12A C33A 1.422(4) . ?
O13A H13A 0.8400 . ?
O13A C31A 1.427(4) . ?
O14A H14B 0.8400 . ?
O14A C30A 1.427(3) . ?
O15A H15B 0.8400 . ?
O15A C29A 1.416(3) . ?
C1A C2A 1.364(4) . ?
C1A C10A 1.467(4) . ?
C2A C3A 1.443(4) . ?
C3A C9A 1.443(4) . ?
C4A C5A 1.377(4) . ?
C4A C9A 1.409(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(4) . ?
C6A C7A 1.396(4) . ?
C7A C8A 1.401(4) . ?
C7A C16A 1.511(4) . ?
C8A C9A 1.383(4) . ?
C10A C11A 1.405(4) . ?
C10A C15A 1.407(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.379(5) . ?
C12A H12C 0.9500 . ?
C12A C13A 1.381(5) . ?
C13A C14A 1.389(4) . ?
C14A H14C 0.9500 . ?
C14A C15A 1.380(5) . ?
C15A H15C 0.9500 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.497(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.331(4) . ?
C18A C19A 1.498(4) . ?
C18A C20A 1.508(4) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.528(3) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.522(4) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.523(4) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.536(4) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.508(4) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.520(3) . ?
C29A H29A 1.0000 . ?
C29A C30A 1.521(4) . ?
C30A H30A 1.0000 . ?
C30A C31A 1.518(4) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.539(4) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.516(4) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.421(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.504(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.495(6) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C4S 1.452(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.477(7) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.517(6) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 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
C4 O3 H3 109.5 . . ?
C13 O4 C21 117.8(3) . . ?
C2 O5 C22 116.9(2) . . ?
C22 O6 C26 116.5(3) . . ?
C25 O7 H7 109.5 . . ?
C24 O8 H8 109.5 . . ?
C23 O9 H9 109.5 . . ?
C6 O10 C28 119.7(2) . . ?
C28 O11 C32 110.9(2) . . ?
C33 O12 H12 109.5 . . ?
C31 O13 H13 109.5 . . ?
C30 O14 H14 109.5 . . ?
C29 O15 H15 109.5 . . ?
O5 C2 C3 119.0(2) . . ?
C1 C2 O5 119.7(3) . . ?
C1 C2 C3 121.2(2) . . ?
O2 C3 C2 122.7(3) . . ?
O2 C3 C9 122.1(3) . . ?
C9 C3 C2 115.3(2) . . ?
O3 C4 C5 119.0(3) . . ?
O3 C4 C9 120.8(3) . . ?
C5 C4 C9 120.2(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
O10 C6 C5 122.5(3) . . ?
O10 C6 C7 114.0(2) . . ?
C7 C6 C5 123.5(2) . . ?
C6 C7 C8 115.0(2) . . ?
C6 C7 C16 121.7(2) . . ?
C8 C7 C16 123.1(3) . . ?
C9 C8 C7 124.0(3) . . ?
O1 C8 C7 116.0(2) . . ?
O1 C8 C9 120.0(2) . . ?
C4 C9 C3 121.1(3) . . ?
C8 C9 C3 121.0(3) . . ?
C8 C9 C4 117.9(3) . . ?
C11 C10 C1 120.0(3) . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 C1 122.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12A 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12A 119.8 . . ?
O4 C13 C12 116.4(3) . . ?
O4 C13 C14 123.7(3) . . ?
C12 C13 C14 119.9(3) . . ?
C13 C14 H14A 120.4 . . ?
C13 C14 C15 119.1(3) . . ?
C15 C14 H14A 120.4 . . ?
C10 C15 C14 121.5(3) . . ?
C10 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C7 C16 H16A 109.6 . . ?
C7 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C7 110.3(3) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17 115.2 . . ?
C18 C17 C16 129.5(3) . . ?
C18 C17 H17 115.2 . . ?
C17 C18 C19 123.9(3) . . ?
C17 C18 C20 121.0(3) . . ?
C20 C18 C19 115.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 H22 108.3 . . ?
O5 C22 C23 106.6(3) . . ?
O6 C22 O5 112.5(2) . . ?
O6 C22 H22 108.3 . . ?
O6 C22 C23 112.8(2) . . ?
C23 C22 H22 108.3 . . ?
O9 C23 C22 105.6(3) . . ?
O9 C23 H23 109.8 . . ?
O9 C23 C24 111.1(2) . . ?
C22 C23 H23 109.8 . . ?
C22 C23 C24 110.6(2) . . ?
C24 C23 H23 109.8 . . ?
O8 C24 C23 108.8(2) . . ?
O8 C24 H24 109.2 . . ?
O8 C24 C25 110.0(2) . . ?
C23 C24 H24 109.2 . . ?
C25 C24 C23 110.4(3) . . ?
C25 C24 H24 109.2 . . ?
O7 C25 C24 107.0(3) . . ?
O7 C25 H25 110.3 . . ?
O7 C25 C26 109.4(2) . . ?
C24 C25 H25 110.3 . . ?
C24 C25 C26 109.6(2) . . ?
C26 C25 H25 110.3 . . ?
O6 C26 C25 112.0(2) . . ?
O6 C26 H26 109.4 . . ?
O6 C26 C27 105.5(3) . . ?
C25 C26 H26 109.4 . . ?
C27 C26 C25 111.0(2) . . ?
C27 C26 H26 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 O11 108.3(2) . . ?
O10 C28 H28 111.0 . . ?
O10 C28 C29 106.5(2) . . ?
O11 C28 H28 111.0 . . ?
O11 C28 C29 109.0(2) . . ?
C29 C28 H28 111.0 . . ?
O15 C29 C28 110.8(2) . . ?
O15 C29 H29 109.7 . . ?
O15 C29 C30 108.2(2) . . ?
C28 C29 H29 109.7 . . ?
C30 C29 C28 108.8(2) . . ?
C30 C29 H29 109.7 . . ?
O14 C30 C29 108.9(2) . . ?
O14 C30 H30 108.9 . . ?
O14 C30 C31 111.2(2) . . ?
C29 C30 H30 108.9 . . ?
C29 C30 C31 109.9(3) . . ?
C31 C30 H30 108.9 . . ?
O13 C31 C30 109.1(3) . . ?
O13 C31 H31 108.4 . . ?
O13 C31 C32 112.3(2) . . ?
C30 C31 H31 108.4 . . ?
C32 C31 C30 110.3(2) . . ?
C32 C31 H31 108.4 . . ?
O11 C32 C31 108.6(2) . . ?
O11 C32 H32 108.8 . . ?
O11 C32 C33 107.9(2) . . ?
C31 C32 H32 108.8 . . ?
C33 C32 C31 113.8(2) . . ?
C33 C32 H32 108.8 . . ?
O12 C33 C32 110.1(2) . . ?
O12 C33 H33A 109.6 . . ?
O12 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C1 O1 C8 121.4(2) . . ?
C8A O1A C1A 121.4(2) . . ?
C4A O3A H3A 109.5 . . ?
C13A O4A C21A 117.2(3) . . ?
C2A O5A C22A 113.5(2) . . ?
C22A O6A C26A 115.5(2) . . ?
C25A O7A H7A 109.5 . . ?
C24A O8A H8A 109.5 . . ?
C23A O9A H9A 109.5 . . ?
C6A O10A C28A 118.7(2) . . ?
C28A O11A C32A 110.7(2) . . ?
C33A O12A H12B 109.5 . . ?
C31A O13A H13A 109.5 . . ?
C30A O14A H14B 109.5 . . ?
C29A O15A H15B 109.5 . . ?
O1A C1A C10A 109.7(2) . . ?
C2A C1A O1A 120.3(3) . . ?
C2A C1A C10A 129.9(3) . . ?
O5A C2A C3A 118.0(2) . . ?
C1A C2A O5A 120.6(3) . . ?
C1A C2A C3A 121.4(3) . . ?
O2A C3A C2A 122.6(3) . . ?
O2A C3A C9A 121.8(3) . . ?
C9A C3A C2A 115.6(2) . . ?
O3A C4A C5A 119.8(3) . . ?
O3A C4A C9A 119.8(3) . . ?
C5A C4A C9A 120.4(3) . . ?
C4A C5A H5A 120.5 . . ?
C4A C5A C6A 119.0(3) . . ?
C6A C5A H5A 120.5 . . ?
O10A C6A C5A 122.7(3) . . ?
O10A C6A C7A 114.1(2) . . ?
C7A C6A C5A 123.2(3) . . ?
C6A C7A C8A 115.4(3) . . ?
C6A C7A C16A 123.9(2) . . ?
C8A C7A C16A 120.7(3) . . ?
O1A C8A C7A 115.6(2) . . ?
O1A C8A C9A 120.7(3) . . ?
C9A C8A C7A 123.6(3) . . ?
C4A C9A C3A 121.4(3) . . ?
C8A C9A C3A 120.3(3) . . ?
C8A C9A C4A 118.3(3) . . ?
C11A C10A C1A 119.6(3) . . ?
C15A C10A C1A 122.8(3) . . ?
C15A C10A C11A 117.5(3) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A C10A 121.7(3) . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A H12C 120.2 . . ?
C13A C12A C11A 119.5(3) . . ?
C13A C12A H12C 120.2 . . ?
O4A C13A C12A 124.6(3) . . ?
O4A C13A C14A 115.0(3) . . ?
C12A C13A C14A 120.3(3) . . ?
C13A C14A H14C 119.9 . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H14C 119.9 . . ?
C10A C15A H15C 119.7 . . ?
C14A C15A C10A 120.7(3) . . ?
C14A C15A H15C 119.7 . . ?
C7A C16A H16C 109.4 . . ?
C7A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C17A C16A C7A 111.2(3) . . ?
C17A C16A H16C 109.4 . . ?
C17A C16A H16D 109.4 . . ?
C16A C17A H17A 116.6 . . ?
C18A C17A C16A 126.8(3) . . ?
C18A C17A H17A 116.6 . . ?
C17A C18A C19A 125.3(3) . . ?
C17A C18A C20A 121.2(3) . . ?
C19A C18A C20A 113.6(3) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O4A C21A H21D 109.5 . . ?
O4A C21A H21E 109.5 . . ?
O4A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O5A C22A H22A 108.6 . . ?
O5A C22A C23A 107.5(2) . . ?
O6A C22A O5A 109.7(2) . . ?
O6A C22A H22A 108.6 . . ?
O6A C22A C23A 113.7(2) . . ?
C23A C22A H22A 108.6 . . ?
O9A C23A C22A 106.7(2) . . ?
O9A C23A H23A 109.3 . . ?
O9A C23A C24A 110.8(2) . . ?
C22A C23A H23A 109.3 . . ?
C24A C23A C22A 111.3(2) . . ?
C24A C23A H23A 109.3 . . ?
O8A C24A C23A 110.9(2) . . ?
O8A C24A H24A 107.3 . . ?
O8A C24A C25A 113.2(2) . . ?
C23A C24A H24A 107.3 . . ?
C23A C24A C25A 110.5(2) . . ?
C25A C24A H24A 107.3 . . ?
O7A C25A C24A 112.4(3) . . ?
O7A C25A H25A 108.8 . . ?
O7A C25A C26A 109.2(2) . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A C26A 108.7(2) . . ?
C26A C25A H25A 108.8 . . ?
O6A C26A C25A 109.0(2) . . ?
O6A C26A H26A 109.7 . . ?
O6A C26A C27A 105.8(3) . . ?
C25A C26A H26A 109.7 . . ?
C27A C26A C25A 112.9(2) . . ?
C27A C26A H26A 109.7 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O10A C28A O11A 106.9(2) . . ?
O10A C28A H28A 111.2 . . ?
O10A C28A C29A 107.3(2) . . ?
O11A C28A H28A 111.2 . . ?
O11A C28A C29A 108.8(2) . . ?
C29A C28A H28A 111.2 . . ?
O15A C29A C28A 110.4(2) . . ?
O15A C29A H29A 109.3 . . ?
O15A C29A C30A 110.5(3) . . ?
C28A C29A H29A 109.3 . . ?
C28A C29A C30A 108.1(2) . . ?
C30A C29A H29A 109.3 . . ?
O14A C30A C29A 106.9(2) . . ?
O14A C30A H30A 108.5 . . ?
O14A C30A C31A 113.4(2) . . ?
C29A C30A H30A 108.5 . . ?
C31A C30A C29A 110.8(3) . . ?
C31A C30A H30A 108.5 . . ?
O13A C31A C30A 111.9(3) . . ?
O13A C31A H31A 108.5 . . ?
O13A C31A C32A 110.9(2) . . ?
C30A C31A H31A 108.5 . . ?
C30A C31A C32A 108.6(2) . . ?
C32A C31A H31A 108.5 . . ?
O11A C32A C31A 108.7(2) . . ?
O11A C32A H32A 109.0 . . ?
O11A C32A C33A 106.2(3) . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A C31A 114.8(2) . . ?
C33A C32A H32A 109.0 . . ?
O12A C33A C32A 111.3(2) . . ?
O12A C33A H33C 109.4 . . ?
O12A C33A H33D 109.4 . . ?
C32A C33A H33C 109.4 . . ?
C32A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
O1S C1S C2S 108.8(4) . . ?
H1SA C1S H1SB 108.3 . . ?
C2S C1S H1SA 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
C1S C2S H2SA 109.2 . . ?
C1S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
C3S C2S C1S 112.0(4) . . ?
C3S C2S H2SA 109.2 . . ?
C3S C2S H2SB 109.2 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S O2S H2S 109.5 . . ?
O2S C4S H4SA 109.3 . . ?
O2S C4S H4SB 109.3 . . ?
O2S C4S C5S 111.6(4) . . ?
H4SA C4S H4SB 108.0 . . ?
C5S C4S H4SA 109.3 . . ?
C5S C4S H4SB 109.3 . . ?
C4S C5S H5SA 109.1 . . ?
C4S C5S H5SB 109.1 . . ?
C4S C5S C6S 112.6(5) . . ?
H5SA C5S H5SB 107.8 . . ?
C6S C5S H5SA 109.1 . . ?
C6S C5S H5SB 109.1 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C2 C1 C10 128.7(3) . . ?
C2 C1 O1 121.0(3) . . ?
O1 C1 C10 110.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12 O7A 0.84 1.85 2.676(3) 169.0 4_655
O13 H13 O12A 0.84 1.86 2.644(3) 154.3 .
O14 H14 O13A 0.84 1.91 2.725(3) 163.4 2_456
O3A H3A O2A 0.84 1.81 2.557(3) 147.1 .
O7A H7A H9 0.84 2.31 3.132(13) 164.8 .
O8A H8A O14 0.84 1.93 2.769(3) 173.8 3_745
O12A H12B H8 0.84 2.49 3.27(3) 153.4 4_655
O13A H13A O12 0.84 1.86 2.675(3) 162.5 1_655
O14A H14B O13 0.84 1.89 2.719(3) 166.9 2_556
O15A H15B H9 0.84 2.46 2.77(3) 102.2 3_755
O15A H15B O8A 0.84 2.17 2.898(3) 144.3 3_755
C15A H15C O5A 0.95 2.36 2.956(4) 120.1 .
C16A H16D O15 0.99 2.57 3.246(4) 125.5 .
C21A H21E O2S 0.98 2.69 3.389(7) 128.2 1_655
C29A H29A O8A 1.00 2.45 3.109(3) 123.2 3_755
O1S H1S O3A 0.84 1.95 2.740(3) 157.3 3_755
C6S H6SA O1S 0.98 2.69 3.369(7) 126.5 1_455

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 C3 C9 C4 2.8(5) . . . . ?
O2 C3 C9 C8 -176.5(3) . . . . ?
O3 C4 C5 C6 179.7(3) . . . . ?
O3 C4 C9 C3 1.7(5) . . . . ?
O3 C4 C9 C8 -179.0(3) . . . . ?
O4 C13 C14 C15 -179.5(3) . . . . ?
O5 C2 C3 O2 1.2(5) . . . . ?
O5 C2 C3 C9 -179.5(3) . . . . ?
O5 C2 C1 C10 -3.8(5) . . . . ?
O5 C2 C1 O1 176.7(3) . . . . ?
O5 C22 C23 O9 -167.1(2) . . . . ?
O5 C22 C23 C24 72.7(3) . . . . ?
O6 C22 C23 O9 69.0(3) . . . . ?
O6 C22 C23 C24 -51.3(4) . . . . ?
O7 C25 C26 O6 170.4(2) . . . . ?
O7 C25 C26 C27 -71.9(4) . . . . ?
O8 C24 C25 O7 65.9(3) . . . . ?
O8 C24 C25 C26 -175.6(3) . . . . ?
O9 C23 C24 O8 58.4(3) . . . . ?
O9 C23 C24 C25 -62.5(3) . . . . ?
O10 C6 C7 C8 -177.1(3) . . . . ?
O10 C6 C7 C16 7.9(4) . . . . ?
O10 C28 C29 O15 -63.5(3) . . . . ?
O10 C28 C29 C30 177.7(2) . . . . ?
O11 C28 C29 O15 179.9(2) . . . . ?
O11 C28 C29 C30 61.1(3) . . . . ?
O11 C32 C33 O12 -64.5(3) . . . . ?
O13 C31 C32 O11 -178.5(2) . . . . ?
O13 C31 C32 C33 61.2(4) . . . . ?
O14 C30 C31 O13 -62.3(3) . . . . ?
O14 C30 C31 C32 173.9(3) . . . . ?
O15 C29 C30 O14 62.8(3) . . . . ?
O15 C29 C30 C31 -175.2(2) . . . . ?
C2 O5 C22 O6 -85.2(3) . . . . ?
C2 O5 C22 C23 150.7(2) . . . . ?
C2 C3 C9 C4 -176.6(3) . . . . ?
C2 C3 C9 C8 4.1(4) . . . . ?
C3 C2 C1 C10 -179.9(3) . . . . ?
C3 C2 C1 O1 0.6(5) . . . . ?
C4 C5 C6 O10 177.5(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C4 C9 C3 -177.3(3) . . . . ?
C5 C4 C9 C8 2.0(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C16 -174.4(3) . . . . ?
C6 O10 C28 O11 -75.5(3) . . . . ?
C6 O10 C28 C29 167.5(2) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 O1 -179.7(3) . . . . ?
C6 C7 C16 C17 76.2(3) . . . . ?
C7 C8 C9 C3 177.9(3) . . . . ?
C7 C8 C9 C4 -1.4(5) . . . . ?
C7 C8 O1 C1 179.1(3) . . . . ?
C7 C16 C17 C18 -137.5(3) . . . . ?
C8 C7 C16 C17 -98.3(4) . . . . ?
C8 O1 C1 C2 1.6(4) . . . . ?
C8 O1 C1 C10 -178.0(3) . . . . ?
C9 C4 C5 C6 -1.3(5) . . . . ?
C9 C8 O1 C1 -0.7(4) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C10 C15 C14 0.5(5) . . . . ?
C11 C10 C1 C2 -157.3(3) . . . . ?
C11 C10 C1 O1 22.3(4) . . . . ?
C11 C12 C13 O4 179.4(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C15 C10 C1 C2 23.4(5) . . . . ?
C15 C10 C1 O1 -157.0(3) . . . . ?
C16 C7 C8 C9 175.1(3) . . . . ?
C16 C7 C8 O1 -4.8(5) . . . . ?
C16 C17 C18 C19 -3.1(6) . . . . ?
C16 C17 C18 C20 179.9(3) . . . . ?
C21 O4 C13 C12 -179.8(3) . . . . ?
C21 O4 C13 C14 0.0(5) . . . . ?
C22 O5 C2 C3 -55.7(4) . . . . ?
C22 O5 C2 C1 128.1(3) . . . . ?
C22 O6 C26 C25 -52.7(3) . . . . ?
C22 O6 C26 C27 -173.6(2) . . . . ?
C22 C23 C24 O8 175.3(2) . . . . ?
C22 C23 C24 C25 54.4(3) . . . . ?
C23 C24 C25 O7 -174.0(2) . . . . ?
C23 C24 C25 C26 -55.5(3) . . . . ?
C24 C25 C26 O6 53.5(4) . . . . ?
C24 C25 C26 C27 171.1(3) . . . . ?
C26 O6 C22 O5 -69.1(3) . . . . ?
C26 O6 C22 C23 51.5(3) . . . . ?
C28 O10 C6 C5 16.7(4) . . . . ?
C28 O10 C6 C7 -165.5(3) . . . . ?
C28 O11 C32 C31 64.3(3) . . . . ?
C28 O11 C32 C33 -171.9(2) . . . . ?
C28 C29 C30 O14 -176.7(2) . . . . ?
C28 C29 C30 C31 -54.7(3) . . . . ?
C29 C30 C31 O13 177.1(2) . . . . ?
C29 C30 C31 C32 53.3(3) . . . . ?
C30 C31 C32 O11 -56.6(3) . . . . ?
C30 C31 C32 C33 -176.8(3) . . . . ?
C31 C32 C33 O12 56.1(4) . . . . ?
C32 O11 C28 O10 177.6(2) . . . . ?
C32 O11 C28 C29 -66.9(3) . . . . ?
O1 C8 C9 C3 -2.3(5) . . . . ?
O1 C8 C9 C4 178.4(3) . . . . ?
O1A C1A C2A O5A 176.1(3) . . . . ?
O1A C1A C2A C3A -2.2(5) . . . . ?
O1A C1A C10A C11A 22.4(4) . . . . ?
O1A C1A C10A C15A -156.2(3) . . . . ?
O1A C8A C9A C3A -2.8(5) . . . . ?
O1A C8A C9A C4A 177.7(3) . . . . ?
O2A C3A C9A C4A 3.2(5) . . . . ?
O2A C3A C9A C8A -176.2(3) . . . . ?
O3A C4A C5A C6A -179.4(3) . . . . ?
O3A C4A C9A C3A 2.5(5) . . . . ?
O3A C4A C9A C8A -178.0(3) . . . . ?
O4A C13A C14A C15A 179.8(3) . . . . ?
O5A C2A C3A O2A 0.3(5) . . . . ?
O5A C2A C3A C9A 179.8(3) . . . . ?
O5A C22A C23A O9A -165.3(2) . . . . ?
O5A C22A C23A C24A 73.7(3) . . . . ?
O6A C22A C23A O9A 73.0(3) . . . . ?
O6A C22A C23A C24A -48.0(4) . . . . ?
O7A C25A C26A O6A -177.8(2) . . . . ?
O7A C25A C26A C27A -60.5(4) . . . . ?
O8A C24A C25A O7A 56.4(3) . . . . ?
O8A C24A C25A C26A 177.4(3) . . . . ?
O9A C23A C24A O8A 59.0(3) . . . . ?
O9A C23A C24A C25A -67.5(3) . . . . ?
O10A C6A C7A C8A -175.8(3) . . . . ?
O10A C6A C7A C16A 7.6(4) . . . . ?
O10A C28A C29A O15A -63.1(3) . . . . ?
O10A C28A C29A C30A 175.9(2) . . . . ?
O11A C28A C29A O15A -178.4(2) . . . . ?
O11A C28A C29A C30A 60.6(3) . . . . ?
O11A C32A C33A O12A -60.6(3) . . . . ?
O13A C31A C32A O11A 178.7(2) . . . . ?
O13A C31A C32A C33A 60.0(4) . . . . ?
O14A C30A C31A O13A -62.3(3) . . . . ?
O14A C30A C31A C32A 175.0(3) . . . . ?
O15A C29A C30A O14A 59.2(3) . . . . ?
O15A C29A C30A C31A -176.8(2) . . . . ?
C1A O1A C8A C7A 179.5(3) . . . . ?
C1A O1A C8A C9A -1.5(4) . . . . ?
C1A C2A C3A O2A 178.7(3) . . . . ?
C1A C2A C3A C9A -1.9(5) . . . . ?
C1A C10A C11A C12A -177.3(3) . . . . ?
C1A C10A C15A C14A 177.8(3) . . . . ?
C2A O5A C22A O6A -108.4(3) . . . . ?
C2A O5A C22A C23A 127.6(2) . . . . ?
C2A C1A C10A C11A -158.4(4) . . . . ?
C2A C1A C10A C15A 23.0(5) . . . . ?
C2A C3A C9A C4A -176.2(3) . . . . ?
C2A C3A C9A C8A 4.4(5) . . . . ?
C4A C5A C6A O10A 175.9(3) . . . . ?
C4A C5A C6A C7A -2.2(5) . . . . ?
C5A C4A C9A C3A -175.9(3) . . . . ?
C5A C4A C9A C8A 3.5(5) . . . . ?
C5A C6A C7A C8A 2.4(5) . . . . ?
C5A C6A C7A C16A -174.2(3) . . . . ?
C6A O10A C28A O11A -68.6(3) . . . . ?
C6A O10A C28A C29A 174.9(2) . . . . ?
C6A C7A C8A O1A 179.4(3) . . . . ?
C6A C7A C8A C9A 0.4(5) . . . . ?
C6A C7A C16A C17A 96.0(3) . . . . ?
C7A C8A C9A C3A 176.2(3) . . . . ?
C7A C8A C9A C4A -3.3(5) . . . . ?
C7A C16A C17A C18A -128.1(4) . . . . ?
C8A O1A C1A C2A 4.0(4) . . . . ?
C8A O1A C1A C10A -176.7(3) . . . . ?
C8A C7A C16A C17A -80.5(4) . . . . ?
C9A C4A C5A C6A -0.9(5) . . . . ?
C10A C1A C2A O5A -3.0(5) . . . . ?
C10A C1A C2A C3A 178.7(3) . . . . ?
C10A C11A C12A C13A -0.7(5) . . . . ?
C11A C10A C15A C14A -0.8(5) . . . . ?
C11A C12A C13A O4A -179.1(4) . . . . ?
C11A C12A C13A C14A -0.6(6) . . . . ?
C12A C13A C14A C15A 1.1(6) . . . . ?
C13A C14A C15A C10A -0.4(5) . . . . ?
C15A C10A C11A C12A 1.4(5) . . . . ?
C16A C7A C8A O1A -3.9(4) . . . . ?
C16A C7A C8A C9A 177.1(3) . . . . ?
C16A C17A C18A C19A -1.4(6) . . . . ?
C16A C17A C18A C20A 177.5(3) . . . . ?
C21A O4A C13A C12A -8.5(6) . . . . ?
C21A O4A C13A C14A 172.8(4) . . . . ?
C22A O5A C2A C1A 125.1(3) . . . . ?
C22A O5A C2A C3A -56.5(3) . . . . ?
C22A O6A C26A C25A -58.4(3) . . . . ?
C22A O6A C26A C27A 179.9(2) . . . . ?
C22A C23A C24A O8A 177.5(2) . . . . ?
C22A C23A C24A C25A 51.1(3) . . . . ?
C23A C24A C25A O7A -178.5(2) . . . . ?
C23A C24A C25A C26A -57.5(3) . . . . ?
C24A C25A C26A O6A 59.3(3) . . . . ?
C24A C25A C26A C27A 176.5(3) . . . . ?
C26A O6A C22A O5A -67.5(3) . . . . ?
C26A O6A C22A C23A 52.9(4) . . . . ?
C28A O10A C6A C5A 8.6(4) . . . . ?
C28A O10A C6A C7A -173.1(3) . . . . ?
C28A O11A C32A C31A 65.5(3) . . . . ?
C28A O11A C32A C33A -170.5(2) . . . . ?
C28A C29A C30A O14A -179.9(2) . . . . ?
C28A C29A C30A C31A -55.9(3) . . . . ?
C29A C30A C31A O13A 177.4(2) . . . . ?
C29A C30A C31A C32A 54.7(3) . . . . ?
C30A C31A C32A O11A -58.0(3) . . . . ?
C30A C31A C32A C33A -176.7(3) . . . . ?
C31A C32A C33A O12A 59.5(4) . . . . ?
C32A O11A C28A O10A 177.34(19) . . . . ?
C32A O11A C28A C29A -67.1(3) . . . . ?
O1S C1S C2S C3S 71.0(5) . . . . ?
O2S C4S C5S C6S 66.4(5) . . . . ?
C1 C2 C3 O2 177.4(3) . . . . ?
C1 C2 C3 C9 -3.3(5) . . . . ?
C1 C10 C11 C12 -179.9(3) . . . . ?
C1 C10 C15 C14 179.8(3) . . . . ?

_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_mo_2014454_0m
_database_code_depnum_ccdc_archive 'CCDC 1409993'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 O16'
_chemical_formula_weight         736.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.8490(4)
_cell_length_b                   23.0547(10)
_cell_length_c                   31.6595(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7188.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31204
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         24.85
_reflns_number_total             12323
_reflns_number_gt                7833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12323
_refine_ls_number_parameters     964
_refine_ls_number_restraints     1390
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 1.1633(4) 0.4916(2) 0.13849(15) 0.144(2) Uani 1 1 d . . .
H1S H 1.1801 0.5034 0.1624 0.216 Uiso 1 1 calc R . .
O4A O -0.3929(4) 0.27094(15) 0.05359(12) 0.1047(13) Uani 1 1 d . . .
O2S O -0.1196(5) 0.0360(3) 0.91011(14) 0.195(3) Uani 1 1 d . . .
H2S H -0.1506 0.0030 0.9109 0.292 Uiso 1 1 calc R . .
O10A O 0.2025(2) 0.21814(10) 0.32470(7) 0.0365(6) Uani 1 1 d . . .
O11A O 0.2663(2) 0.16602(10) 0.38289(8) 0.0367(6) Uani 1 1 d . . .
O13A O 0.5151(3) 0.19584(11) 0.46658(8) 0.0494(7) Uani 1 1 d . . .
O3A O 0.2455(4) 0.02986(12) 0.26272(10) 0.0933(12) Uani 1 1 d . . .
H1A H 0.2171 0.0114 0.2425 0.112 Uiso 1 1 calc R . .
O2A O 0.0847(3) 0.00858(10) 0.19898(9) 0.0630(9) Uani 1 1 d . . .
O5A O -0.0860(2) 0.04958(10) 0.13528(8) 0.0422(7) Uani 1 1 d . . .
O6A O 0.0638(2) 0.04987(11) 0.07695(8) 0.0481(7) Uani 1 1 d . . .
O7A O -0.1973(3) 0.02459(14) -0.00436(10) 0.0730(10) Uani 1 1 d . . .
H2A H -0.1613 0.0421 -0.0239 0.088 Uiso 1 1 calc R . .
O8A O -0.2232(3) -0.07637(12) 0.04637(9) 0.0586(8) Uani 1 1 d . . .
O9A O 0.0433(2) -0.07443(11) 0.08052(9) 0.0503(8) Uani 1 1 d . . .
H9A H 0.0090 -0.1047 0.0721 0.075 Uiso 1 1 calc R . .
O15A O 0.3779(2) 0.30851(11) 0.34676(8) 0.0411(7) Uani 1 1 d . . .
H9B H 0.325(4) 0.3031(16) 0.3307(13) 0.049 Uiso 1 1 d . . .
O14A O 0.4642(3) 0.30874(11) 0.43071(8) 0.0486(8) Uani 1 1 d . . .
O12A O 0.2166(3) 0.11855(12) 0.46510(9) 0.0600(8) Uani 1 1 d . . .
H6A H 0.1923 0.0905 0.4791 0.072 Uiso 1 1 calc R . .
O11 O 0.7865(2) 0.17084(10) 0.39275(7) 0.0363(6) Uani 1 1 d . . .
O10 O 0.7373(2) 0.22541(10) 0.33471(8) 0.0395(7) Uani 1 1 d . . .
O5 O 0.4321(2) 0.04906(10) 0.15235(8) 0.0414(7) Uani 1 1 d . . .
O6 O 0.5349(2) 0.03679(10) 0.08676(8) 0.0419(7) Uani 1 1 d . . .
O12 O 0.7047(3) 0.11615(12) 0.46694(10) 0.0641(9) Uani 1 1 d . . .
H6 H 0.6755 0.0875 0.4792 0.077 Uiso 1 1 calc R . .
O2 O 0.6096(3) 0.01082(11) 0.21493(9) 0.0566(8) Uani 1 1 d . . .
O7 O 0.2736(2) -0.05073(11) 0.03430(8) 0.0485(7) Uani 1 1 d . . .
H2 H 0.2151 -0.0675 0.0481 0.058 Uiso 1 1 calc R . .
O8 O 0.3391(2) -0.12159(10) 0.10795(9) 0.0488(8) Uani 1 1 d . . .
H3 H 0.3373 -0.1352 0.0840 0.059 Uiso 1 1 calc R . .
O9 O 0.6094(2) -0.07920(10) 0.11763(8) 0.0407(7) Uani 1 1 d . . .
H4 H 0.5928 -0.1140 0.1192 0.049 Uiso 1 1 calc R . .
O4 O 0.1290(6) 0.27342(18) 0.07075(16) 0.1665(9) Uani 1 1 d U . .
O3 O 0.7695(3) 0.03374(11) 0.27764(9) 0.0631(9) Uani 1 1 d . . .
H1 H 0.7379 0.0145 0.2582 0.076 Uiso 1 1 calc R . .
O15 O 0.9087(3) 0.31314(11) 0.36294(8) 0.0508(8) Uani 1 1 d . . .
H9 H 0.9217 0.3429 0.3766 0.061 Uiso 1 1 calc R . .
O14 O 0.9814(3) 0.30863(11) 0.44832(9) 0.0580(8) Uani 1 1 d . . .
H14B H 0.9607 0.3030 0.4731 0.087 Uiso 1 1 calc R . .
O13 O 1.0121(3) 0.19164(11) 0.48358(8) 0.0485(8) Uani 1 1 d . . .
C21A C -0.4905(6) 0.2453(2) 0.02779(19) 0.106(2) Uani 1 1 d U . .
H21F H -0.4477 0.2177 0.0094 0.127 Uiso 1 1 calc R . .
H21E H -0.5343 0.2747 0.0111 0.127 Uiso 1 1 calc R . .
H21D H -0.5568 0.2260 0.0450 0.127 Uiso 1 1 calc R . .
C13A C -0.3215(5) 0.23510(19) 0.08073(15) 0.0611(11) Uani 1 1 d U . .
C14A C -0.3357(4) 0.17836(18) 0.08459(14) 0.0560(10) Uani 1 1 d U . .
H14A H -0.3992 0.1591 0.0680 0.067 Uiso 1 1 calc R . .
C15A C -0.2575(4) 0.14728(17) 0.11294(13) 0.0470(9) Uani 1 1 d U . .
H15A H -0.2707 0.1075 0.1154 0.056 Uiso 1 1 calc R . .
C10A C -0.1608(4) 0.17385(16) 0.13750(12) 0.0429(9) Uani 1 1 d U . .
C1A C -0.0745(4) 0.14149(16) 0.16808(12) 0.0406(8) Uani 1 1 d U . .
O1A O -0.0348(2) 0.17700(10) 0.20018(8) 0.0396(7) Uani 1 1 d . . .
C8A C 0.0508(4) 0.15793(16) 0.23134(11) 0.0385(8) Uani 1 1 d U . .
C7A C 0.0868(4) 0.19806(15) 0.26242(11) 0.0354(8) Uani 1 1 d U . .
C6A C 0.1767(4) 0.17801(15) 0.29341(12) 0.0383(8) Uani 1 1 d U . .
C28A C 0.3093(4) 0.20796(15) 0.35350(11) 0.0347(8) Uani 1 1 d U . .
H28A H 0.3909 0.1948 0.3386 0.042 Uiso 1 1 calc R . .
C32A C 0.3732(4) 0.15229(15) 0.41284(11) 0.0336(9) Uani 1 1 d U . .
H32A H 0.4538 0.1401 0.3970 0.040 Uiso 1 1 calc R . .
C33A C 0.3258(4) 0.10239(15) 0.43881(12) 0.0416(10) Uani 1 1 d U . .
H33C H 0.2973 0.0711 0.4203 0.050 Uiso 1 1 calc R . .
H33D H 0.4002 0.0883 0.4561 0.050 Uiso 1 1 calc R . .
C31A C 0.4085(3) 0.20644(14) 0.43767(11) 0.0327(8) Uani 1 1 d U . .
H31A H 0.3281 0.2178 0.4539 0.039 Uiso 1 1 calc R . .
C16A C 0.0437(4) 0.26073(15) 0.26099(12) 0.0391(9) Uani 1 1 d U . .
H16C H 0.0239 0.2740 0.2894 0.047 Uiso 1 1 calc R . .
H16D H -0.0386 0.2643 0.2444 0.047 Uiso 1 1 calc R . .
C17A C 0.1532(4) 0.29828(16) 0.24196(13) 0.0483(10) Uani 1 1 d U . .
H17A H 0.1988 0.2823 0.2190 0.058 Uiso 1 1 calc R . .
C18A C 0.1934(4) 0.35067(17) 0.25325(14) 0.0535(11) Uani 1 1 d U . .
C20A C 0.3073(6) 0.3808(2) 0.23020(19) 0.0923(18) Uani 1 1 d U . .
H20F H 0.3501 0.3540 0.2112 0.111 Uiso 1 1 calc R . .
H20D H 0.3728 0.3946 0.2503 0.111 Uiso 1 1 calc R . .
H20E H 0.2714 0.4129 0.2145 0.111 Uiso 1 1 calc R . .
C19A C 0.1327(5) 0.38398(18) 0.28908(16) 0.0686(14) Uani 1 1 d U . .
H19F H 0.0836 0.4167 0.2782 0.082 Uiso 1 1 calc R . .
H19E H 0.2037 0.3973 0.3075 0.082 Uiso 1 1 calc R . .
H19D H 0.0719 0.3594 0.3046 0.082 Uiso 1 1 calc R . .
C9A C 0.0983(4) 0.10114(15) 0.23049(12) 0.0415(9) Uani 1 1 d U . .
C4A C 0.1919(4) 0.08492(16) 0.26188(13) 0.0490(10) Uani 1 1 d U . .
C5A C 0.2278(4) 0.12269(16) 0.29367(13) 0.0492(10) Uani 1 1 d U . .
H5A H 0.2862 0.1108 0.3151 0.059 Uiso 1 1 calc R . .
C3A C 0.0503(4) 0.06087(16) 0.19852(12) 0.0443(9) Uani 1 1 d U . .
C2A C -0.0365(4) 0.08478(15) 0.16661(12) 0.0365(8) Uani 1 1 d U . .
C22A C 0.0109(4) 0.01731(16) 0.11057(13) 0.0437(9) Uani 1 1 d U . .
H22A H 0.0862 0.0060 0.1290 0.052 Uiso 1 1 calc R . .
C26A C -0.0267(4) 0.06315(17) 0.04228(14) 0.0511(10) Uani 1 1 d U . .
C25A C -0.0969(4) 0.00836(18) 0.02564(13) 0.0447(10) Uani 1 1 d U . .
H25A H -0.0296 -0.0168 0.0121 0.054 Uiso 1 1 calc R . .
C24A C -0.1623(4) -0.02342(16) 0.06126(13) 0.0433(10) Uani 1 1 d U . .
H24A H -0.2339 0.0012 0.0731 0.052 Uiso 1 1 calc R . .
C23A C -0.0603(3) -0.03686(15) 0.09593(12) 0.0374(9) Uani 1 1 d U . .
H23A H -0.1068 -0.0552 0.1198 0.045 Uiso 1 1 calc R . .
C12A C -0.2260(5) 0.2634(2) 0.10599(16) 0.0712(12) Uani 1 1 d U . .
H12A H -0.2172 0.3035 0.1041 0.085 Uiso 1 1 calc R . .
C11A C -0.1451(5) 0.23325(18) 0.13347(15) 0.0609(10) Uani 1 1 d U . .
H11A H -0.0799 0.2526 0.1494 0.073 Uiso 1 1 calc R . .
C29A C 0.3355(3) 0.26462(14) 0.37559(11) 0.0313(8) Uani 1 1 d U . .
H29A H 0.2521 0.2773 0.3897 0.038 Uiso 1 1 calc R . .
C30A C 0.4444(4) 0.25638(15) 0.40792(11) 0.0349(9) Uani 1 1 d U . .
H30A H 0.5291 0.2467 0.3933 0.042 Uiso 1 1 calc R . .
C33 C 0.8264(4) 0.10221(16) 0.44678(13) 0.0496(11) Uani 1 1 d U . .
H33A H 0.8107 0.0710 0.4268 0.060 Uiso 1 1 calc R . .
H33B H 0.8916 0.0887 0.4675 0.060 Uiso 1 1 calc R . .
C32 C 0.8841(4) 0.15411(15) 0.42379(11) 0.0360(9) Uani 1 1 d U . .
H32 H 0.9677 0.1423 0.4094 0.043 Uiso 1 1 calc R . .
C28 C 0.8377(4) 0.21391(14) 0.36482(11) 0.0330(8) Uani 1 1 d U . .
H28 H 0.9217 0.2008 0.3513 0.040 Uiso 1 1 calc R . .
C6 C 0.7077(4) 0.18419(15) 0.30451(12) 0.0351(8) Uani 1 1 d U . .
C7 C 0.6207(4) 0.20319(14) 0.27283(11) 0.0338(8) Uani 1 1 d U . .
C8 C 0.5844(4) 0.16151(15) 0.24344(11) 0.0367(8) Uani 1 1 d U . .
C9 C 0.6288(4) 0.10379(15) 0.24421(11) 0.0358(8) Uani 1 1 d U . .
C3 C 0.5771(4) 0.06334(16) 0.21371(12) 0.0418(9) Uani 1 1 d U . .
C2 C 0.4879(4) 0.08691(16) 0.18209(12) 0.0380(8) Uani 1 1 d U . .
C22 C 0.5293(4) 0.01631(15) 0.12852(12) 0.0370(9) Uani 1 1 d U . .
H22 H 0.6188 0.0221 0.1414 0.044 Uiso 1 1 calc R . .
C26 C 0.4162(4) 0.02508(16) 0.06042(12) 0.0400(9) Uani 1 1 d U . .
H26 H 0.3374 0.0453 0.0723 0.048 Uiso 1 1 calc R . .
C27 C 0.4469(5) 0.0496(2) 0.01794(14) 0.0667(14) Uani 1 1 d U . .
H27A H 0.4571 0.0909 0.0201 0.080 Uiso 1 1 calc R . .
H27B H 0.3739 0.0408 -0.0011 0.080 Uiso 1 1 calc R . .
H27C H 0.5296 0.0330 0.0074 0.080 Uiso 1 1 calc R . .
C25 C 0.3890(3) -0.03973(16) 0.06056(12) 0.0372(9) Uani 1 1 d U . .
H25 H 0.4679 -0.0596 0.0484 0.045 Uiso 1 1 calc R . .
C24 C 0.3677(3) -0.06173(14) 0.10571(12) 0.0336(9) Uani 1 1 d U . .
H24 H 0.2906 -0.0407 0.1179 0.040 Uiso 1 1 calc R . .
C23 C 0.4946(3) -0.04699(15) 0.13178(12) 0.0352(9) Uani 1 1 d U . .
H23 H 0.4772 -0.0565 0.1615 0.042 Uiso 1 1 calc R . .
C1 C 0.4513(4) 0.14337(16) 0.18176(12) 0.0424(9) Uani 1 1 d U . .
O1 O 0.4967(2) 0.18008(10) 0.21285(8) 0.0381(7) Uani 1 1 d . . .
C10 C 0.3670(4) 0.17723(16) 0.15225(13) 0.0445(9) Uani 1 1 d U . .
C15 C 0.2653(4) 0.15188(18) 0.12741(13) 0.0491(9) Uani 1 1 d U . .
H15 H 0.2489 0.1122 0.1290 0.059 Uiso 1 1 calc R . .
C14 C 0.1892(5) 0.18649(19) 0.10038(15) 0.0644(10) Uani 1 1 d U . .
H14 H 0.1232 0.1695 0.0834 0.077 Uiso 1 1 calc R . .
C13 C 0.2094(5) 0.2446(2) 0.09826(16) 0.0742(12) Uani 1 1 d U . .
C12 C 0.3092(5) 0.2692(2) 0.12258(16) 0.0730(12) Uani 1 1 d U . .
H12 H 0.3251 0.3089 0.1211 0.088 Uiso 1 1 calc R . .
C11 C 0.3857(5) 0.23544(17) 0.14911(14) 0.0566(10) Uani 1 1 d U . .
H11 H 0.4526 0.2529 0.1655 0.068 Uiso 1 1 calc R . .
C4 C 0.7193(4) 0.08816(16) 0.27592(12) 0.0414(9) Uani 1 1 d U . .
C5 C 0.7606(4) 0.12731(15) 0.30602(12) 0.0408(9) Uani 1 1 d U . .
H5 H 0.8220 0.1166 0.3269 0.049 Uiso 1 1 calc R . .
C16 C 0.5752(4) 0.26518(14) 0.26868(11) 0.0351(9) Uani 1 1 d U . .
H16B H 0.5818 0.2842 0.2959 0.042 Uiso 1 1 calc R . .
H16A H 0.4809 0.2661 0.2599 0.042 Uiso 1 1 calc R . .
C17 C 0.6607(4) 0.29746(15) 0.23691(12) 0.0392(9) Uani 1 1 d U . .
H17 H 0.6749 0.2793 0.2111 0.047 Uiso 1 1 calc R . .
C18 C 0.7178(4) 0.34911(17) 0.24199(13) 0.0463(10) Uani 1 1 d U . .
C20 C 0.8073(5) 0.3753(2) 0.20860(16) 0.0697(14) Uani 1 1 d U . .
H20A H 0.8933 0.3854 0.2208 0.084 Uiso 1 1 calc R . .
H20B H 0.7648 0.4094 0.1974 0.084 Uiso 1 1 calc R . .
H20C H 0.8210 0.3477 0.1863 0.084 Uiso 1 1 calc R . .
C19 C 0.7033(5) 0.38569(19) 0.28057(16) 0.0743(15) Uani 1 1 d U . .
H19C H 0.6483 0.4189 0.2742 0.089 Uiso 1 1 calc R . .
H19B H 0.7913 0.3982 0.2898 0.089 Uiso 1 1 calc R . .
H19A H 0.6608 0.3634 0.3025 0.089 Uiso 1 1 calc R . .
C29 C 0.8616(3) 0.26930(14) 0.38989(11) 0.0300(8) Uani 1 1 d U . .
H29 H 0.7756 0.2817 0.4026 0.036 Uiso 1 1 calc R . .
C30 C 0.9621(4) 0.25655(14) 0.42476(11) 0.0332(9) Uani 1 1 d U . .
H30 H 1.0490 0.2459 0.4118 0.040 Uiso 1 1 calc R . .
C31 C 0.9152(4) 0.20632(15) 0.45181(11) 0.0345(9) Uani 1 1 d U . .
H31 H 0.8309 0.2179 0.4659 0.041 Uiso 1 1 calc R . .
C21 C 0.1536(8) 0.3330(3) 0.0661(2) 0.1691(11) Uani 1 1 d U . .
H21A H 0.1720 0.3498 0.0932 0.203 Uiso 1 1 calc R . .
H21B H 0.0753 0.3513 0.0539 0.203 Uiso 1 1 calc R . .
H21C H 0.2305 0.3387 0.0479 0.203 Uiso 1 1 calc R . .
C2W C 0.9348(10) 0.5177(4) 0.1518(4) 0.2567(11) Uani 1 1 d DU . .
H2W1 H 0.9498 0.5255 0.1812 0.308 Uiso 1 1 calc R . .
H2W2 H 0.8414 0.5074 0.1474 0.308 Uiso 1 1 calc R . .
H2W3 H 0.9560 0.5517 0.1356 0.308 Uiso 1 1 calc RD . .
C3W C 0.9758(13) 0.4713(5) 0.0913(4) 0.2543(11) Uani 1 1 d U . .
H3W1 H 0.9668 0.5113 0.0836 0.381 Uiso 1 1 calc RD . .
H3W2 H 0.8893 0.4524 0.0890 0.381 Uiso 1 1 calc R . .
H3W3 H 1.0397 0.4528 0.0728 0.381 Uiso 1 1 calc R . .
C4W C -0.0118(9) 0.0367(3) 0.8868(3) 0.167(3) Uani 1 1 d DU . .
H4W H 0.0504 0.0182 0.9069 0.200 Uiso 1 1 calc R . .
C5W C 0.0059(9) -0.0043(3) 0.8517(3) 0.155(3) Uani 1 1 d U . .
H5W1 H 0.1007 -0.0076 0.8451 0.186 Uiso 1 1 calc R . .
H5W2 H -0.0425 0.0095 0.8274 0.186 Uiso 1 1 calc R . .
H5W3 H -0.0287 -0.0416 0.8598 0.186 Uiso 1 1 calc R . .
C6W C 0.0538(9) 0.0882(3) 0.8832(3) 0.185(3) Uani 1 1 d DU . .
H6W1 H 0.0001 0.1143 0.8665 0.222 Uiso 1 1 calc R . .
H6W2 H 0.1401 0.0823 0.8698 0.222 Uiso 1 1 calc R . .
H6W3 H 0.0675 0.1045 0.9108 0.222 Uiso 1 1 calc R . .
C27A C 0.0606(6) 0.0914(2) 0.00850(16) 0.0863(17) Uani 1 1 d U . .
H27D H 0.1213 0.1187 0.0214 0.104 Uiso 1 1 calc R . .
H27E H 0.0034 0.1112 -0.0114 0.104 Uiso 1 1 calc R . .
H27F H 0.1122 0.0621 -0.0059 0.104 Uiso 1 1 calc R . .
H26A H -0.090(5) 0.090(2) 0.0564(16) 0.104 Uiso 1 1 d . . .
H3A H -0.314(5) -0.078(2) 0.0649(16) 0.104 Uiso 1 1 d . . .
H8A H 0.464(5) 0.300(2) 0.4518(17) 0.104 Uiso 1 1 d . . .
H7 H 1.085(5) 0.173(2) 0.4755(17) 0.104 Uiso 1 1 d . . .
C1W C 1.0273(8) 0.4668(4) 0.1376(3) 0.174(3) Uani 1 1 d DU . .
H1W H 1.0146 0.4295 0.1519 0.208 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1S C1W 1.456(9) . ?
O1S H1S 0.8200 . ?
O4A C13A 1.384(5) . ?
O4A C21A 1.392(6) . ?
O2S C4W 1.293(9) . ?
O2S H2S 0.8200 . ?
O10A C6A 1.379(4) . ?
O10A C28A 1.411(4) . ?
O11A C28A 1.407(4) . ?
O11A C32A 1.452(4) . ?
O13A C31A 1.414(4) . ?
O3A C4A 1.375(5) . ?
O3A H1A 0.8200 . ?
O2A C3A 1.252(4) . ?
O5A C2A 1.371(4) . ?
O5A C22A 1.441(4) . ?
O6A C22A 1.403(5) . ?
O6A C26A 1.447(5) . ?
O7A C25A 1.421(5) . ?
O7A H2A 0.8200 . ?
O8A C24A 1.440(4) . ?
O8A H3A 1.07(5) . ?
O9A C23A 1.425(4) . ?
O9A H9A 0.8200 . ?
O15A C29A 1.425(4) . ?
O15A H9B 0.74(4) . ?
O14A C30A 1.420(4) . ?
O14A H8A 0.70(5) . ?
O12A C33A 1.409(4) . ?
O12A H6A 0.8200 . ?
O11 C28 1.422(4) . ?
O11 C32 1.427(4) . ?
O10 C6 1.379(4) . ?
O10 C28 1.398(4) . ?
O5 C2 1.397(4) . ?
O5 C22 1.434(4) . ?
O6 C22 1.405(4) . ?
O6 C26 1.461(4) . ?
O12 C33 1.395(5) . ?
O12 H6 0.8200 . ?
O2 C3 1.253(4) . ?
O7 C25 1.431(4) . ?
O7 H2 0.8200 . ?
O8 C24 1.410(4) . ?
O8 H3 0.8200 . ?
O9 C23 1.425(4) . ?
O9 H4 0.8200 . ?
O4 C13 1.351(6) . ?
O4 C21 1.403(7) . ?
O3 C4 1.350(4) . ?
O3 H1 0.8200 . ?
O15 C29 1.402(4) . ?
O15 H9 0.8200 . ?
O14 C30 1.426(4) . ?
O14 H14B 0.8200 . ?
O13 C31 1.427(4) . ?
O13 H7 0.88(5) . ?
C21A H21F 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21D 0.9600 . ?
C13A C14A 1.321(6) . ?
C13A C12A 1.397(6) . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9300 . ?
C15A C10A 1.374(5) . ?
C15A H15A 0.9300 . ?
C10A C11A 1.384(6) . ?
C10A C1A 1.489(5) . ?
C1A C2A 1.361(5) . ?
C1A O1A 1.362(4) . ?
O1A C8A 1.370(4) . ?
C8A C9A 1.390(5) . ?
C8A C7A 1.396(5) . ?
C7A C6A 1.400(5) . ?
C7A C16A 1.507(5) . ?
C6A C5A 1.372(5) . ?
C28A C29A 1.504(5) . ?
C28A H28A 0.9800 . ?
C32A C33A 1.489(5) . ?
C32A C31A 1.516(5) . ?
C32A H32A 0.9800 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C31A C30A 1.529(5) . ?
C31A H31A 0.9800 . ?
C16A C17A 1.509(5) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A C18A 1.320(5) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.495(6) . ?
C18A C20A 1.507(7) . ?
C20A H20F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19D 0.9600 . ?
C9A C4A 1.406(5) . ?
C9A C3A 1.453(5) . ?
C4A C5A 1.377(5) . ?
C5A H5A 0.9300 . ?
C3A C2A 1.434(5) . ?
C22A C23A 1.506(5) . ?
C22A H22A 0.9800 . ?
C26A C27A 1.518(6) . ?
C26A C25A 1.533(6) . ?
C26A H26A 0.98(5) . ?
C25A C24A 1.491(5) . ?
C25A H25A 0.9800 . ?
C24A C23A 1.520(5) . ?
C24A H24A 0.9800 . ?
C23A H23A 0.9800 . ?
C12A C11A 1.369(6) . ?
C12A H12A 0.9300 . ?
C11A H11A 0.9300 . ?
C29A C30A 1.494(5) . ?
C29A H29A 0.9800 . ?
C30A H30A 0.9800 . ?
C33 C32 1.511(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C31 1.526(5) . ?
C32 H32 0.9800 . ?
C28 C29 1.522(5) . ?
C28 H28 0.9800 . ?
C6 C7 1.390(5) . ?
C6 C5 1.412(5) . ?
C7 C8 1.385(5) . ?
C7 C16 1.504(5) . ?
C8 O1 1.367(4) . ?
C8 C9 1.401(5) . ?
C9 C4 1.390(5) . ?
C9 C3 1.435(5) . ?
C3 C2 1.439(5) . ?
C2 C1 1.351(5) . ?
C22 C23 1.502(5) . ?
C22 H22 0.9800 . ?
C26 C27 1.490(6) . ?
C26 C25 1.518(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 C24 1.531(5) . ?
C25 H25 0.9800 . ?
C24 C23 1.536(5) . ?
C24 H24 0.9800 . ?
C23 H23 0.9800 . ?
C1 O1 1.373(4) . ?
C1 C10 1.473(5) . ?
C10 C11 1.358(5) . ?
C10 C15 1.401(5) . ?
C15 C14 1.389(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.357(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.372(7) . ?
C12 C11 1.371(6) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C16 C17 1.509(5) . ?
C16 H16B 0.9700 . ?
C16 H16A 0.9700 . ?
C17 C18 1.326(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.491(6) . ?
C18 C20 1.503(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
C29 C30 1.512(5) . ?
C29 H29 0.9800 . ?
C30 C31 1.513(5) . ?
C30 H30 0.9800 . ?
C31 H31 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2W C1W 1.552(8) . ?
C2W H2W1 0.9600 . ?
C2W H2W2 0.9600 . ?
C2W H2W3 0.9600 . ?
C3W C1W 1.554(14) . ?
C3W H3W1 0.9600 . ?
C3W H3W2 0.9600 . ?
C3W H3W3 0.9600 . ?
C4W C6W 1.358(9) . ?
C4W C5W 1.468(10) . ?
C4W H4W 0.9800 . ?
C5W H5W1 0.9600 . ?
C5W H5W2 0.9600 . ?
C5W H5W3 0.9600 . ?
C6W H6W1 0.9600 . ?
C6W H6W2 0.9600 . ?
C6W H6W3 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C1W H1W 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
C1W O1S H1S 109.5 . . ?
C13A O4A C21A 117.5(4) . . ?
C4W O2S H2S 109.5 . . ?
C6A O10A C28A 119.4(3) . . ?
C28A O11A C32A 111.3(2) . . ?
C4A O3A H1A 109.5 . . ?
C2A O5A C22A 117.6(3) . . ?
C22A O6A C26A 117.4(3) . . ?
C25A O7A H2A 109.5 . . ?
C24A O8A H3A 101(3) . . ?
C23A O9A H9A 109.5 . . ?
C29A O15A H9B 97(3) . . ?
C30A O14A H8A 103(5) . . ?
C33A O12A H6A 109.5 . . ?
C28 O11 C32 112.2(2) . . ?
C6 O10 C28 119.4(3) . . ?
C2 O5 C22 114.9(3) . . ?
C22 O6 C26 116.3(3) . . ?
C33 O12 H6 109.5 . . ?
C25 O7 H2 109.5 . . ?
C24 O8 H3 109.5 . . ?
C23 O9 H4 109.5 . . ?
C13 O4 C21 116.6(5) . . ?
C4 O3 H1 109.5 . . ?
C29 O15 H9 109.5 . . ?
C30 O14 H14B 109.5 . . ?
C31 O13 H7 117(3) . . ?
O4A C21A H21F 109.5 . . ?
O4A C21A H21E 109.5 . . ?
H21F C21A H21E 109.5 . . ?
O4A C21A H21D 109.5 . . ?
H21F C21A H21D 109.5 . . ?
H21E C21A H21D 109.5 . . ?
C14A C13A O4A 126.5(4) . . ?
C14A C13A C12A 118.8(4) . . ?
O4A C13A C12A 114.8(4) . . ?
C13A C14A C15A 120.9(4) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C10A C15A C14A 121.5(4) . . ?
C10A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C15A C10A C11A 117.8(4) . . ?
C15A C10A C1A 122.7(3) . . ?
C11A C10A C1A 119.5(3) . . ?
C2A C1A O1A 121.6(3) . . ?
C2A C1A C10A 128.0(3) . . ?
O1A C1A C10A 110.4(3) . . ?
C1A O1A C8A 121.4(3) . . ?
O1A C8A C9A 119.7(3) . . ?
O1A C8A C7A 116.8(3) . . ?
C9A C8A C7A 123.5(3) . . ?
C8A C7A C6A 115.8(3) . . ?
C8A C7A C16A 122.9(3) . . ?
C6A C7A C16A 121.1(3) . . ?
C5A C6A O10A 123.5(3) . . ?
C5A C6A C7A 122.9(3) . . ?
O10A C6A C7A 113.5(3) . . ?
O11A C28A O10A 108.5(3) . . ?
O11A C28A C29A 109.9(3) . . ?
O10A C28A C29A 106.5(3) . . ?
O11A C28A H28A 110.6 . . ?
O10A C28A H28A 110.6 . . ?
C29A C28A H28A 110.6 . . ?
O11A C32A C33A 107.5(3) . . ?
O11A C32A C31A 109.0(3) . . ?
C33A C32A C31A 115.0(3) . . ?
O11A C32A H32A 108.4 . . ?
C33A C32A H32A 108.4 . . ?
C31A C32A H32A 108.4 . . ?
O12A C33A C32A 111.2(3) . . ?
O12A C33A H33C 109.4 . . ?
C32A C33A H33C 109.4 . . ?
O12A C33A H33D 109.4 . . ?
C32A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
O13A C31A C32A 111.3(3) . . ?
O13A C31A C30A 111.0(3) . . ?
C32A C31A C30A 110.7(3) . . ?
O13A C31A H31A 107.9 . . ?
C32A C31A H31A 107.9 . . ?
C30A C31A H31A 107.9 . . ?
C7A C16A C17A 111.1(3) . . ?
C7A C16A H16C 109.4 . . ?
C17A C16A H16C 109.4 . . ?
C7A C16A H16D 109.4 . . ?
C17A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C18A C17A C16A 129.1(4) . . ?
C18A C17A H17A 115.4 . . ?
C16A C17A H17A 115.4 . . ?
C17A C18A C19A 123.8(4) . . ?
C17A C18A C20A 120.9(4) . . ?
C19A C18A C20A 115.4(4) . . ?
C18A C20A H20F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
H20F C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20F C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19F C19A H19E 109.5 . . ?
C18A C19A H19D 109.5 . . ?
H19F C19A H19D 109.5 . . ?
H19E C19A H19D 109.5 . . ?
C8A C9A C4A 117.2(3) . . ?
C8A C9A C3A 120.4(3) . . ?
C4A C9A C3A 122.4(3) . . ?
C5A C4A O3A 118.1(3) . . ?
C5A C4A C9A 121.1(3) . . ?
O3A C4A C9A 120.7(3) . . ?
C6A C5A C4A 119.3(4) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
O2A C3A C2A 122.7(3) . . ?
O2A C3A C9A 121.3(4) . . ?
C2A C3A C9A 116.1(3) . . ?
C1A C2A O5A 119.7(3) . . ?
C1A C2A C3A 120.6(3) . . ?
O5A C2A C3A 119.6(3) . . ?
O6A C22A O5A 112.4(3) . . ?
O6A C22A C23A 112.5(3) . . ?
O5A C22A C23A 106.7(3) . . ?
O6A C22A H22A 108.3 . . ?
O5A C22A H22A 108.3 . . ?
C23A C22A H22A 108.3 . . ?
O6A C26A C27A 106.0(3) . . ?
O6A C26A C25A 111.4(3) . . ?
C27A C26A C25A 111.5(4) . . ?
O6A C26A H26A 100(3) . . ?
C27A C26A H26A 115(3) . . ?
C25A C26A H26A 113(3) . . ?
O7A C25A C24A 109.5(3) . . ?
O7A C25A C26A 109.1(3) . . ?
C24A C25A C26A 109.9(3) . . ?
O7A C25A H25A 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
O8A C24A C25A 110.4(3) . . ?
O8A C24A C23A 109.8(3) . . ?
C25A C24A C23A 111.2(3) . . ?
O8A C24A H24A 108.5 . . ?
C25A C24A H24A 108.5 . . ?
C23A C24A H24A 108.5 . . ?
O9A C23A C22A 106.0(3) . . ?
O9A C23A C24A 110.5(3) . . ?
C22A C23A C24A 111.2(3) . . ?
O9A C23A H23A 109.7 . . ?
C22A C23A H23A 109.7 . . ?
C24A C23A H23A 109.7 . . ?
C11A C12A C13A 121.2(4) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C12A C11A C10A 119.8(4) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
O15A C29A C30A 108.6(3) . . ?
O15A C29A C28A 111.7(3) . . ?
C30A C29A C28A 109.4(3) . . ?
O15A C29A H29A 109.1 . . ?
C30A C29A H29A 109.1 . . ?
C28A C29A H29A 109.1 . . ?
O14A C30A C29A 109.8(3) . . ?
O14A C30A C31A 111.0(3) . . ?
C29A C30A C31A 110.6(3) . . ?
O14A C30A H30A 108.4 . . ?
C29A C30A H30A 108.4 . . ?
C31A C30A H30A 108.4 . . ?
O12 C33 C32 111.1(3) . . ?
O12 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
O12 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O11 C32 C33 107.0(3) . . ?
O11 C32 C31 108.8(3) . . ?
C33 C32 C31 114.8(3) . . ?
O11 C32 H32 108.7 . . ?
C33 C32 H32 108.7 . . ?
C31 C32 H32 108.7 . . ?
O10 C28 O11 107.8(3) . . ?
O10 C28 C29 107.8(3) . . ?
O11 C28 C29 108.4(3) . . ?
O10 C28 H28 110.9 . . ?
O11 C28 H28 110.9 . . ?
C29 C28 H28 110.9 . . ?
O10 C6 C7 114.4(3) . . ?
O10 C6 C5 122.6(3) . . ?
C7 C6 C5 123.0(3) . . ?
C8 C7 C6 115.2(3) . . ?
C8 C7 C16 121.6(3) . . ?
C6 C7 C16 123.1(3) . . ?
O1 C8 C7 115.0(3) . . ?
O1 C8 C9 120.5(3) . . ?
C7 C8 C9 124.5(3) . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C3 123.0(3) . . ?
C8 C9 C3 119.7(3) . . ?
O2 C3 C9 121.1(3) . . ?
O2 C3 C2 122.8(4) . . ?
C9 C3 C2 116.0(3) . . ?
C1 C2 O5 119.5(3) . . ?
C1 C2 C3 122.2(3) . . ?
O5 C2 C3 118.3(3) . . ?
O6 C22 O5 110.1(3) . . ?
O6 C22 C23 113.6(3) . . ?
O5 C22 C23 108.9(3) . . ?
O6 C22 H22 108.0 . . ?
O5 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
O6 C26 C27 106.4(3) . . ?
O6 C26 C25 108.7(3) . . ?
C27 C26 C25 114.3(3) . . ?
O6 C26 H26 109.1 . . ?
C27 C26 H26 109.1 . . ?
C25 C26 H26 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C25 C26 108.2(3) . . ?
O7 C25 C24 112.0(3) . . ?
C26 C25 C24 110.7(3) . . ?
O7 C25 H25 108.6 . . ?
C26 C25 H25 108.6 . . ?
C24 C25 H25 108.6 . . ?
O8 C24 C25 113.5(3) . . ?
O8 C24 C23 110.6(3) . . ?
C25 C24 C23 108.5(3) . . ?
O8 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C23 C24 H24 108.0 . . ?
O9 C23 C22 107.7(3) . . ?
O9 C23 C24 111.2(3) . . ?
C22 C23 C24 111.3(3) . . ?
O9 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C2 C1 O1 120.1(3) . . ?
C2 C1 C10 131.8(4) . . ?
O1 C1 C10 108.1(3) . . ?
C8 O1 C1 121.4(3) . . ?
C11 C10 C15 117.9(4) . . ?
C11 C10 C1 119.6(4) . . ?
C15 C10 C1 122.5(3) . . ?
C14 C15 C10 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O4 C13 C14 115.6(4) . . ?
O4 C13 C12 125.4(4) . . ?
C14 C13 C12 119.1(4) . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
O3 C4 C5 118.3(3) . . ?
O3 C4 C9 120.3(3) . . ?
C5 C4 C9 121.3(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C16 C17 111.1(3) . . ?
C7 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C7 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
H16B C16 H16A 108.0 . . ?
C18 C17 C16 126.8(4) . . ?
C18 C17 H17 116.6 . . ?
C16 C17 H17 116.6 . . ?
C17 C18 C19 124.5(4) . . ?
C17 C18 C20 121.6(4) . . ?
C19 C18 C20 113.9(4) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
O15 C29 C30 111.6(3) . . ?
O15 C29 C28 109.8(3) . . ?
C30 C29 C28 108.6(3) . . ?
O15 C29 H29 108.9 . . ?
C30 C29 H29 108.9 . . ?
C28 C29 H29 108.9 . . ?
O14 C30 C29 107.8(3) . . ?
O14 C30 C31 112.9(3) . . ?
C29 C30 C31 111.2(3) . . ?
O14 C30 H30 108.3 . . ?
C29 C30 H30 108.3 . . ?
C31 C30 H30 108.3 . . ?
O13 C31 C30 112.1(3) . . ?
O13 C31 C32 110.9(3) . . ?
C30 C31 C32 109.6(3) . . ?
O13 C31 H31 108.0 . . ?
C30 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1W C2W H2W1 109.5 . . ?
C1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
C1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
C1W C3W H3W1 109.5 . . ?
C1W C3W H3W2 109.5 . . ?
H3W1 C3W H3W2 109.5 . . ?
C1W C3W H3W3 109.5 . . ?
H3W1 C3W H3W3 109.5 . . ?
H3W2 C3W H3W3 109.5 . . ?
C6W C4W O2S 116.7(8) . . ?
C6W C4W C5W 116.3(8) . . ?
O2S C4W C5W 121.4(8) . . ?
C6W C4W H4W 97.9 . . ?
O2S C4W H4W 97.9 . . ?
C5W C4W H4W 97.9 . . ?
C4W C5W H5W1 109.5 . . ?
C4W C5W H5W2 109.5 . . ?
H5W1 C5W H5W2 109.5 . . ?
C4W C5W H5W3 109.5 . . ?
H5W1 C5W H5W3 109.5 . . ?
H5W2 C5W H5W3 109.5 . . ?
C4W C6W H6W1 109.5 . . ?
C4W C6W H6W2 109.5 . . ?
H6W1 C6W H6W2 109.5 . . ?
C4W C6W H6W3 109.5 . . ?
H6W1 C6W H6W3 109.5 . . ?
H6W2 C6W H6W3 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O1S C1W C3W 107.0(8) . . ?
O1S C1W C2W 103.7(7) . . ?
C3W C1W C2W 91.8(8) . . ?
O1S C1W H1W 116.9 . . ?
C3W C1W H1W 116.9 . . ?
C2W C1W H1W 116.9 . . ?

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
C21A O4A C13A C14A 0.5(8) . . . . ?
C21A O4A C13A C12A -179.5(5) . . . . ?
O4A C13A C14A C15A 179.8(4) . . . . ?
C12A C13A C14A C15A -0.2(7) . . . . ?
C13A C14A C15A C10A -1.2(7) . . . . ?
C14A C15A C10A C11A 1.0(6) . . . . ?
C14A C15A C10A C1A -179.6(4) . . . . ?
C15A C10A C1A C2A 27.0(6) . . . . ?
C11A C10A C1A C2A -153.6(4) . . . . ?
C15A C10A C1A O1A -152.7(4) . . . . ?
C11A C10A C1A O1A 26.7(5) . . . . ?
C2A C1A O1A C8A 3.4(5) . . . . ?
C10A C1A O1A C8A -176.9(3) . . . . ?
C1A O1A C8A C9A -0.2(5) . . . . ?
C1A O1A C8A C7A 179.1(3) . . . . ?
O1A C8A C7A C6A -178.7(3) . . . . ?
C9A C8A C7A C6A 0.6(5) . . . . ?
O1A C8A C7A C16A -4.4(5) . . . . ?
C9A C8A C7A C16A 174.9(4) . . . . ?
C28A O10A C6A C5A 14.9(5) . . . . ?
C28A O10A C6A C7A -168.5(3) . . . . ?
C8A C7A C6A C5A 0.3(6) . . . . ?
C16A C7A C6A C5A -174.1(4) . . . . ?
C8A C7A C6A O10A -176.3(3) . . . . ?
C16A C7A C6A O10A 9.3(5) . . . . ?
C32A O11A C28A O10A 178.4(3) . . . . ?
C32A O11A C28A C29A -65.5(3) . . . . ?
C6A O10A C28A O11A -76.2(4) . . . . ?
C6A O10A C28A C29A 165.5(3) . . . . ?
C28A O11A C32A C33A -172.6(3) . . . . ?
C28A O11A C32A C31A 62.2(3) . . . . ?
O11A C32A C33A O12A -67.9(4) . . . . ?
C31A C32A C33A O12A 53.6(4) . . . . ?
O11A C32A C31A O13A -178.4(3) . . . . ?
C33A C32A C31A O13A 60.8(4) . . . . ?
O11A C32A C31A C30A -54.4(4) . . . . ?
C33A C32A C31A C30A -175.2(3) . . . . ?
C8A C7A C16A C17A -96.2(4) . . . . ?
C6A C7A C16A C17A 77.8(4) . . . . ?
C7A C16A C17A C18A -140.3(4) . . . . ?
C16A C17A C18A C19A -0.3(7) . . . . ?
C16A C17A C18A C20A 179.2(4) . . . . ?
O1A C8A C9A C4A 176.5(3) . . . . ?
C7A C8A C9A C4A -2.8(6) . . . . ?
O1A C8A C9A C3A -4.3(6) . . . . ?
C7A C8A C9A C3A 176.4(4) . . . . ?
C8A C9A C4A C5A 4.2(6) . . . . ?
C3A C9A C4A C5A -175.1(4) . . . . ?
C8A C9A C4A O3A -178.8(4) . . . . ?
C3A C9A C4A O3A 2.0(6) . . . . ?
O10A C6A C5A C4A 177.4(4) . . . . ?
C7A C6A C5A C4A 1.1(6) . . . . ?
O3A C4A C5A C6A 179.5(4) . . . . ?
C9A C4A C5A C6A -3.4(6) . . . . ?
C8A C9A C3A O2A -175.1(4) . . . . ?
C4A C9A C3A O2A 4.2(6) . . . . ?
C8A C9A C3A C2A 5.6(5) . . . . ?
C4A C9A C3A C2A -175.2(4) . . . . ?
O1A C1A C2A O5A 175.7(3) . . . . ?
C10A C1A C2A O5A -4.0(6) . . . . ?
O1A C1A C2A C3A -1.8(6) . . . . ?
C10A C1A C2A C3A 178.5(4) . . . . ?
C22A O5A C2A C1A 127.3(4) . . . . ?
C22A O5A C2A C3A -55.2(5) . . . . ?
O2A C3A C2A C1A 178.1(4) . . . . ?
C9A C3A C2A C1A -2.6(5) . . . . ?
O2A C3A C2A O5A 0.6(6) . . . . ?
C9A C3A C2A O5A 179.9(3) . . . . ?
C26A O6A C22A O5A -70.0(4) . . . . ?
C26A O6A C22A C23A 50.5(4) . . . . ?
C2A O5A C22A O6A -84.7(4) . . . . ?
C2A O5A C22A C23A 151.5(3) . . . . ?
C22A O6A C26A C27A -172.9(3) . . . . ?
C22A O6A C26A C25A -51.5(4) . . . . ?
O6A C26A C25A O7A 172.4(3) . . . . ?
C27A C26A C25A O7A -69.4(4) . . . . ?
O6A C26A C25A C24A 52.3(4) . . . . ?
C27A C26A C25A C24A 170.5(4) . . . . ?
O7A C25A C24A O8A 62.9(4) . . . . ?
C26A C25A C24A O8A -177.3(3) . . . . ?
O7A C25A C24A C23A -174.9(3) . . . . ?
C26A C25A C24A C23A -55.2(4) . . . . ?
O6A C22A C23A O9A 69.8(4) . . . . ?
O5A C22A C23A O9A -166.4(3) . . . . ?
O6A C22A C23A C24A -50.3(4) . . . . ?
O5A C22A C23A C24A 73.5(4) . . . . ?
O8A C24A C23A O9A 59.5(4) . . . . ?
C25A C24A C23A O9A -63.0(4) . . . . ?
O8A C24A C23A C22A 176.9(3) . . . . ?
C25A C24A C23A C22A 54.4(4) . . . . ?
C14A C13A C12A C11A 1.9(8) . . . . ?
O4A C13A C12A C11A -178.1(5) . . . . ?
C13A C12A C11A C10A -2.2(7) . . . . ?
C15A C10A C11A C12A 0.7(7) . . . . ?
C1A C10A C11A C12A -178.7(4) . . . . ?
O11A C28A C29A O15A -179.3(3) . . . . ?
O10A C28A C29A O15A -62.0(4) . . . . ?
O11A C28A C29A C30A 60.4(4) . . . . ?
O10A C28A C29A C30A 177.8(3) . . . . ?
O15A C29A C30A O14A 61.4(4) . . . . ?
C28A C29A C30A O14A -176.5(3) . . . . ?
O15A C29A C30A C31A -175.7(3) . . . . ?
C28A C29A C30A C31A -53.6(4) . . . . ?
O13A C31A C30A O14A -61.8(4) . . . . ?
C32A C31A C30A O14A 174.1(3) . . . . ?
O13A C31A C30A C29A 176.1(3) . . . . ?
C32A C31A C30A C29A 51.9(4) . . . . ?
C28 O11 C32 C33 -171.3(3) . . . . ?
C28 O11 C32 C31 64.1(3) . . . . ?
O12 C33 C32 O11 -61.1(4) . . . . ?
O12 C33 C32 C31 59.7(4) . . . . ?
C6 O10 C28 O11 -70.6(4) . . . . ?
C6 O10 C28 C29 172.5(3) . . . . ?
C32 O11 C28 O10 177.5(3) . . . . ?
C32 O11 C28 C29 -66.1(3) . . . . ?
C28 O10 C6 C7 -171.4(3) . . . . ?
C28 O10 C6 C5 9.2(5) . . . . ?
O10 C6 C7 C8 -176.9(3) . . . . ?
C5 C6 C7 C8 2.5(5) . . . . ?
O10 C6 C7 C16 6.8(5) . . . . ?
C5 C6 C7 C16 -173.8(3) . . . . ?
C6 C7 C8 O1 178.7(3) . . . . ?
C16 C7 C8 O1 -4.9(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C16 C7 C8 C9 176.6(3) . . . . ?
O1 C8 C9 C4 179.2(3) . . . . ?
C7 C8 C9 C4 -2.4(6) . . . . ?
O1 C8 C9 C3 -2.7(5) . . . . ?
C7 C8 C9 C3 175.7(3) . . . . ?
C4 C9 C3 O2 1.7(6) . . . . ?
C8 C9 C3 O2 -176.3(4) . . . . ?
C4 C9 C3 C2 -177.9(4) . . . . ?
C8 C9 C3 C2 4.1(5) . . . . ?
C22 O5 C2 C1 127.0(4) . . . . ?
C22 O5 C2 C3 -56.6(4) . . . . ?
O2 C3 C2 C1 178.4(4) . . . . ?
C9 C3 C2 C1 -2.0(6) . . . . ?
O2 C3 C2 O5 2.1(6) . . . . ?
C9 C3 C2 O5 -178.3(3) . . . . ?
C26 O6 C22 O5 -69.9(4) . . . . ?
C26 O6 C22 C23 52.5(4) . . . . ?
C2 O5 C22 O6 -108.0(3) . . . . ?
C2 O5 C22 C23 126.8(3) . . . . ?
C22 O6 C26 C27 -178.9(3) . . . . ?
C22 O6 C26 C25 -55.3(4) . . . . ?
O6 C26 C25 O7 -179.4(3) . . . . ?
C27 C26 C25 O7 -60.6(4) . . . . ?
O6 C26 C25 C24 57.5(4) . . . . ?
C27 C26 C25 C24 176.3(3) . . . . ?
O7 C25 C24 O8 57.8(4) . . . . ?
C26 C25 C24 O8 178.7(3) . . . . ?
O7 C25 C24 C23 -178.8(3) . . . . ?
C26 C25 C24 C23 -57.9(4) . . . . ?
O6 C22 C23 O9 71.7(4) . . . . ?
O5 C22 C23 O9 -165.1(3) . . . . ?
O6 C22 C23 C24 -50.4(4) . . . . ?
O5 C22 C23 C24 72.7(4) . . . . ?
O8 C24 C23 O9 58.0(4) . . . . ?
C25 C24 C23 O9 -67.1(4) . . . . ?
O8 C24 C23 C22 178.1(3) . . . . ?
C25 C24 C23 C22 53.0(4) . . . . ?
O5 C2 C1 O1 174.7(3) . . . . ?
C3 C2 C1 O1 -1.6(6) . . . . ?
O5 C2 C1 C10 -6.3(7) . . . . ?
C3 C2 C1 C10 177.4(4) . . . . ?
C7 C8 O1 C1 -179.6(3) . . . . ?
C9 C8 O1 C1 -1.0(5) . . . . ?
C2 C1 O1 C8 3.2(5) . . . . ?
C10 C1 O1 C8 -176.0(3) . . . . ?
C2 C1 C10 C11 -154.9(5) . . . . ?
O1 C1 C10 C11 24.1(5) . . . . ?
C2 C1 C10 C15 26.2(7) . . . . ?
O1 C1 C10 C15 -154.8(4) . . . . ?
C11 C10 C15 C14 0.8(6) . . . . ?
C1 C10 C15 C14 179.7(4) . . . . ?
C10 C15 C14 C13 -1.5(7) . . . . ?
C21 O4 C13 C14 -176.2(6) . . . . ?
C21 O4 C13 C12 2.0(10) . . . . ?
C15 C14 C13 O4 180.0(5) . . . . ?
C15 C14 C13 C12 1.6(8) . . . . ?
O4 C13 C12 C11 -179.2(5) . . . . ?
C14 C13 C12 C11 -1.1(8) . . . . ?
C15 C10 C11 C12 -0.3(7) . . . . ?
C1 C10 C11 C12 -179.2(4) . . . . ?
C13 C12 C11 C10 0.4(8) . . . . ?
C8 C9 C4 O3 -177.8(3) . . . . ?
C3 C9 C4 O3 4.1(6) . . . . ?
C8 C9 C4 C5 1.8(6) . . . . ?
C3 C9 C4 C5 -176.2(4) . . . . ?
O3 C4 C5 C6 -179.6(4) . . . . ?
C9 C4 C5 C6 0.7(6) . . . . ?
O10 C6 C5 C4 176.3(3) . . . . ?
C7 C6 C5 C4 -3.1(6) . . . . ?
C8 C7 C16 C17 -79.1(4) . . . . ?
C6 C7 C16 C17 97.0(4) . . . . ?
C7 C16 C17 C18 -132.0(4) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C16 C17 C18 C20 176.7(4) . . . . ?
O10 C28 C29 O15 -61.9(4) . . . . ?
O11 C28 C29 O15 -178.4(3) . . . . ?
O10 C28 C29 C30 175.8(3) . . . . ?
O11 C28 C29 C30 59.3(4) . . . . ?
O15 C29 C30 O14 59.8(4) . . . . ?
C28 C29 C30 O14 -179.0(3) . . . . ?
O15 C29 C30 C31 -175.9(3) . . . . ?
C28 C29 C30 C31 -54.7(4) . . . . ?
O14 C30 C31 O13 -61.7(4) . . . . ?
C29 C30 C31 O13 177.0(3) . . . . ?
O14 C30 C31 C32 174.7(3) . . . . ?
C29 C30 C31 C32 53.3(4) . . . . ?
O11 C32 C31 O13 179.7(3) . . . . ?
C33 C32 C31 O13 59.9(4) . . . . ?
O11 C32 C31 C30 -56.0(4) . . . . ?
C33 C32 C31 C30 -175.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.85
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_dm14661_0m
_database_code_depnum_ccdc_archive 'CCDC 1409994'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H50 O16'
_chemical_formula_weight         750.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.8572(2)
_cell_length_b                   23.1109(4)
_cell_length_c                   31.8420(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7253.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37336
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         69.67
_reflns_number_total             13193
_reflns_number_gt                10631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0795P)²+1.4534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13193
_refine_ls_number_parameters     977
_refine_ls_number_restraints     1368
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0402(3) 0.16545(10) 0.70564(8) 0.0218(6) Uani 1 1 d . . .
O2 O 0.0446(3) -0.00694(11) 0.70924(9) 0.0309(7) Uani 1 1 d . . .
O3 O 0.1908(4) 0.01110(12) 0.77539(10) 0.0425(9) Uani 1 1 d . . .
H3 H 0.1613 -0.0069 0.7544 0.064 Uiso 1 1 calc R . .
O4 O -0.3627(5) 0.25247(18) 0.54869(12) 0.0692(13) Uani 1 1 d . . .
O5 O -0.1156(3) 0.03606(11) 0.64441(7) 0.0215(5) Uani 1 1 d . . .
O6 O 0.0278(3) 0.04186(12) 0.58534(8) 0.0291(6) Uani 1 1 d . . .
O7 O -0.2450(3) 0.01326(14) 0.50886(8) 0.0351(7) Uani 1 1 d . . .
H7 H -0.2165 0.0176 0.4842 0.053 Uiso 1 1 calc R . .
O8 O -0.2420(3) -0.09124(12) 0.55527(8) 0.0279(6) Uani 1 1 d . . .
H8 H -0.2017 -0.1190 0.5669 0.042 Uiso 1 1 calc R . .
O9 O 0.0270(3) -0.08285(12) 0.58696(9) 0.0295(6) Uani 1 1 d . . .
H9 H -0.0012 -0.1161 0.5808 0.044 Uiso 1 1 calc R . .
O10 O 0.1986(3) 0.20438(11) 0.82942(7) 0.0228(6) Uani 1 1 d . . .
O11 O 0.2689(3) 0.15595(10) 0.88834(7) 0.0219(6) Uani 1 1 d . . .
O12 O 0.2266(3) 0.11764(13) 0.97303(8) 0.0307(7) Uani 1 1 d . . .
H12 H 0.2367 0.1042 0.9973 0.046 Uiso 1 1 calc R . .
O13 O 0.5284(3) 0.19200(12) 0.96747(8) 0.0288(6) Uani 1 1 d . . .
H13 H 0.5714 0.1619 0.9610 0.043 Uiso 1 1 calc R . .
O14 O 0.4794(3) 0.30170(11) 0.92662(8) 0.0264(6) Uani 1 1 d . . .
H14 H 0.4911 0.2970 0.9525 0.040 Uiso 1 1 calc R . .
O15 O 0.3813(3) 0.29358(11) 0.84370(7) 0.0223(6) Uani 1 1 d . . .
H15 H 0.4605 0.3054 0.8485 0.033 Uiso 1 1 calc R . .
C1 C -0.0882(4) 0.12943(16) 0.67487(11) 0.0211(7) Uani 1 1 d U . .
C2 C -0.0615(4) 0.07173(16) 0.67499(11) 0.0224(7) Uani 1 1 d U . .
C3 C 0.0183(4) 0.04613(16) 0.70822(11) 0.0230(7) Uani 1 1 d U . .
C4 C 0.1546(5) 0.06690(16) 0.77272(12) 0.0280(8) Uani 1 1 d U . .
C5 C 0.1997(5) 0.10567(16) 0.80262(12) 0.0281(8) Uani 1 1 d U . .
H5 H 0.2558 0.0929 0.8250 0.034 Uiso 1 1 calc R . .
C6 C 0.1623(4) 0.16376(16) 0.79973(11) 0.0216(7) Uani 1 1 d U . .
C7 C 0.0828(4) 0.18522(16) 0.76719(11) 0.0215(7) Uani 1 1 d U . .
C8 C 0.0391(4) 0.14462(16) 0.73779(11) 0.0207(7) Uani 1 1 d U . .
C9 C 0.0715(4) 0.08592(16) 0.73936(11) 0.0220(7) Uani 1 1 d U . .
C10 C -0.1642(4) 0.16251(17) 0.64302(11) 0.0252(8) Uani 1 1 d U . .
C11 C -0.1242(5) 0.21839(17) 0.63351(13) 0.0339(9) Uani 1 1 d U . .
H11 H -0.0519 0.2355 0.6488 0.041 Uiso 1 1 calc R . .
C12 C -0.1877(5) 0.24992(19) 0.60201(14) 0.0397(10) Uani 1 1 d U . .
H12A H -0.1587 0.2881 0.5955 0.048 Uiso 1 1 calc R . .
C13 C -0.2937(5) 0.2249(2) 0.58037(14) 0.0416(11) Uani 1 1 d U . .
C14 C -0.3407(5) 0.1701(2) 0.59048(14) 0.0395(10) Uani 1 1 d U . .
H14A H -0.4169 0.1542 0.5764 0.047 Uiso 1 1 calc R . .
C15 C -0.2744(4) 0.13885(18) 0.62159(12) 0.0296(8) Uani 1 1 d U . .
H15A H -0.3046 0.1009 0.6284 0.036 Uiso 1 1 calc R . .
C16 C 0.0525(4) 0.24937(16) 0.76330(11) 0.0219(7) Uani 1 1 d U . .
H16A H -0.0294 0.2550 0.7458 0.026 Uiso 1 1 calc R . .
H16B H 0.0339 0.2656 0.7915 0.026 Uiso 1 1 calc R . .
C17 C 0.1707(4) 0.28089(16) 0.74374(12) 0.0252(8) Uani 1 1 d U . .
H17 H 0.2179 0.2608 0.7222 0.030 Uiso 1 1 calc R . .
C18 C 0.2169(4) 0.33363(17) 0.75307(12) 0.0265(8) Uani 1 1 d U . .
C19 C 0.1577(5) 0.37263(18) 0.78597(13) 0.0334(10) Uani 1 1 d U . .
H19A H 0.1066 0.4038 0.7724 0.050 Uiso 1 1 calc R . .
H19B H 0.2309 0.3893 0.8029 0.050 Uiso 1 1 calc R . .
H19C H 0.0968 0.3503 0.8041 0.050 Uiso 1 1 calc R . .
C20 C 0.3316(5) 0.3599(2) 0.72878(16) 0.0437(12) Uani 1 1 d U . .
H20A H 0.4068 0.3685 0.7479 0.066 Uiso 1 1 calc R . .
H20B H 0.3007 0.3957 0.7153 0.066 Uiso 1 1 calc R . .
H20C H 0.3622 0.3326 0.7072 0.066 Uiso 1 1 calc R . .
C21 C -0.3012(9) 0.3045(3) 0.5320(2) 0.090(2) Uani 1 1 d U . .
H21A H -0.2894 0.3327 0.5547 0.135 Uiso 1 1 calc R . .
H21B H -0.3599 0.3209 0.5103 0.135 Uiso 1 1 calc R . .
H21C H -0.2126 0.2950 0.5199 0.135 Uiso 1 1 calc R . .
C22 C -0.0176(4) 0.00711(16) 0.61862(11) 0.0230(7) Uani 1 1 d U . .
H22 H 0.0624 -0.0026 0.6366 0.028 Uiso 1 1 calc R . .
C23 C -0.0732(5) 0.05349(18) 0.55345(12) 0.0305(9) Uani 1 1 d U . .
H23 H -0.1476 0.0770 0.5663 0.037 Uiso 1 1 calc R . .
C24 C -0.1346(4) -0.00194(17) 0.53564(11) 0.0235(8) Uani 1 1 d U . .
H24 H -0.0647 -0.0244 0.5197 0.028 Uiso 1 1 calc R . .
C25 C -0.1905(4) -0.03763(16) 0.57138(11) 0.0213(7) Uani 1 1 d U . .
H25 H -0.2665 -0.0159 0.5849 0.026 Uiso 1 1 calc R . .
C26 C -0.0821(4) -0.04951(15) 0.60410(11) 0.0218(7) Uani 1 1 d U . .
H26 H -0.1228 -0.0702 0.6286 0.026 Uiso 1 1 calc R . .
C27 C -0.0055(7) 0.0889(2) 0.52032(15) 0.0598(16) Uani 1 1 d U . .
H27A H 0.0105 0.1281 0.5310 0.090 Uiso 1 1 calc R . .
H27B H -0.0638 0.0908 0.4954 0.090 Uiso 1 1 calc R . .
H27C H 0.0814 0.0711 0.5128 0.090 Uiso 1 1 calc R . .
C28 C 0.3101(4) 0.19455(15) 0.85648(10) 0.0200(7) Uani 1 1 d U . .
H28 H 0.3898 0.1790 0.8406 0.024 Uiso 1 1 calc R . .
C29 C 0.3798(4) 0.14416(16) 0.91681(11) 0.0202(7) Uani 1 1 d U . .
H29 H 0.4591 0.1295 0.9003 0.024 Uiso 1 1 calc R . .
C30 C 0.4202(4) 0.20024(16) 0.93888(10) 0.0202(7) Uani 1 1 d U . .
H30 H 0.3399 0.2143 0.9551 0.024 Uiso 1 1 calc R . .
C31 C 0.4565(4) 0.24630(15) 0.90688(11) 0.0195(7) Uani 1 1 d U . .
H31 H 0.5406 0.2343 0.8916 0.023 Uiso 1 1 calc R . .
C32 C 0.3420(4) 0.25343(16) 0.87556(10) 0.0185(7) Uani 1 1 d U . .
H32 H 0.2598 0.2684 0.8904 0.022 Uiso 1 1 calc R . .
C33 C 0.3328(4) 0.09710(16) 0.94669(11) 0.0250(8) Uani 1 1 d U . .
H33A H 0.3002 0.0634 0.9304 0.030 Uiso 1 1 calc R . .
H33B H 0.4101 0.0843 0.9642 0.030 Uiso 1 1 calc R . .
O1A O 0.5048(3) 0.66614(11) 0.77855(7) 0.0236(6) Uani 1 1 d . . .
O2A O 0.4101(3) 0.49488(11) 0.77030(8) 0.0348(7) Uani 1 1 d . . .
O3A O 0.2442(4) 0.51876(12) 0.71047(9) 0.0378(8) Uani 1 1 d . . .
H3A H 0.2788 0.4993 0.7300 0.057 Uiso 1 1 calc R . .
O4A O 0.8218(5) 0.74697(16) 0.93749(12) 0.0687(13) Uani 1 1 d . . .
O5A O 0.5873(3) 0.53182(11) 0.83274(8) 0.0251(6) Uani 1 1 d . . .
O6A O 0.4867(3) 0.52696(11) 0.89872(8) 0.0254(6) Uani 1 1 d . . .
O7A O 0.7440(3) 0.44210(13) 0.95541(8) 0.0276(6) Uani 1 1 d . . .
H7A H 0.8126 0.4345 0.9408 0.041 Uiso 1 1 calc R . .
O8A O 0.6784(3) 0.36580(11) 0.88592(9) 0.0272(6) Uani 1 1 d . . .
H8A H 0.6156 0.3479 0.8981 0.041 Uiso 1 1 calc R . .
O9A O 0.4082(3) 0.40801(11) 0.87380(8) 0.0239(6) Uani 1 1 d . . .
H9A H 0.4238 0.3723 0.8739 0.036 Uiso 1 1 calc R . .
O10A O 0.2482(3) 0.71516(10) 0.66123(7) 0.0222(6) Uani 1 1 d . . .
O11A O 0.1978(3) 0.66318(10) 0.60246(7) 0.0199(5) Uani 1 1 d . . .
O12A O 0.2808(3) 0.61190(12) 0.52797(8) 0.0286(6) Uani 1 1 d . . .
H12B H 0.2750 0.6082 0.5018 0.043 Uiso 1 1 calc R . .
O13A O -0.0224(3) 0.69159(12) 0.51158(8) 0.0260(6) Uani 1 1 d . . .
H13A H -0.0942 0.6778 0.5217 0.039 Uiso 1 1 calc R . .
O14A O 0.0093(3) 0.80578(11) 0.55155(8) 0.0305(7) Uani 1 1 d . . .
H14B H -0.0048 0.7999 0.5259 0.046 Uiso 1 1 calc R . .
O15A O 0.0724(3) 0.80371(11) 0.63666(8) 0.0269(6) Uani 1 1 d . . .
H15B H 0.1213 0.8334 0.6354 0.040 Uiso 1 1 calc R . .
C1A C 0.5565(4) 0.62791(16) 0.80735(11) 0.0240(7) Uani 1 1 d U . .
C2A C 0.5290(4) 0.57038(16) 0.80475(11) 0.0236(7) Uani 1 1 d U . .
C3A C 0.4382(4) 0.54762(17) 0.77284(11) 0.0257(8) Uani 1 1 d U . .
C4A C 0.2858(4) 0.57443(16) 0.71343(11) 0.0253(8) Uani 1 1 d U . .
C5A C 0.2371(4) 0.61539(16) 0.68566(11) 0.0247(8) Uani 1 1 d U . .
H5A H 0.1734 0.6049 0.6646 0.030 Uiso 1 1 calc R . .
C6A C 0.2834(4) 0.67304(15) 0.68903(11) 0.0202(7) Uani 1 1 d U . .
C7A C 0.3711(4) 0.69112(16) 0.72093(11) 0.0202(7) Uani 1 1 d U . .
C8A C 0.4174(4) 0.64788(16) 0.74792(11) 0.0221(7) Uani 1 1 d U . .
C9A C 0.3795(4) 0.58983(16) 0.74504(11) 0.0243(8) Uani 1 1 d U . .
C10A C 0.6322(4) 0.65981(17) 0.83989(12) 0.0258(8) Uani 1 1 d U . .
C11A C 0.5915(5) 0.71569(18) 0.84944(13) 0.0326(9) Uani 1 1 d U . .
H11A H 0.5208 0.7331 0.8336 0.039 Uiso 1 1 calc R . .
C12A C 0.6527(5) 0.7469(2) 0.88198(14) 0.0408(10) Uani 1 1 d U . .
H12C H 0.6234 0.7850 0.8885 0.049 Uiso 1 1 calc R . .
C13A C 0.7562(6) 0.7213(2) 0.90434(14) 0.0424(11) Uani 1 1 d U . .
C14A C 0.8038(5) 0.66662(19) 0.89323(13) 0.0369(9) Uani 1 1 d U . .
H14C H 0.8798 0.6506 0.9074 0.044 Uiso 1 1 calc R . .
C15A C 0.7412(5) 0.63570(18) 0.86184(13) 0.0305(8) Uani 1 1 d U . .
H15C H 0.7720 0.5979 0.8551 0.037 Uiso 1 1 calc R . .
C16A C 0.4094(4) 0.75305(15) 0.72781(10) 0.0203(7) Uani 1 1 d U . .
H16C H 0.3998 0.7745 0.7011 0.024 Uiso 1 1 calc R . .
H16D H 0.5058 0.7552 0.7365 0.024 Uiso 1 1 calc R . .
C17A C 0.3217(4) 0.78136(16) 0.76113(11) 0.0225(7) Uani 1 1 d U . .
H17A H 0.3105 0.7605 0.7866 0.027 Uiso 1 1 calc R . .
C18A C 0.2595(4) 0.83164(16) 0.75865(12) 0.0246(8) Uani 1 1 d U . .
C19A C 0.2622(5) 0.87144(18) 0.72156(13) 0.0366(10) Uani 1 1 d U . .
H19D H 0.3154 0.9060 0.7284 0.055 Uiso 1 1 calc R . .
H19E H 0.1693 0.8828 0.7144 0.055 Uiso 1 1 calc R . .
H19F H 0.3036 0.8516 0.6976 0.055 Uiso 1 1 calc R . .
C20A C 0.1752(5) 0.85373(19) 0.79495(14) 0.0382(11) Uani 1 1 d U . .
H20D H 0.0800 0.8565 0.7863 0.057 Uiso 1 1 calc R . .
H20E H 0.2079 0.8920 0.8034 0.057 Uiso 1 1 calc R . .
H20F H 0.1829 0.8270 0.8187 0.057 Uiso 1 1 calc R . .
C22A C 0.4886(4) 0.50230(16) 0.85867(11) 0.0225(7) Uani 1 1 d U . .
H22A H 0.3970 0.5075 0.8457 0.027 Uiso 1 1 calc R . .
C23A C 0.6056(4) 0.51699(17) 0.92405(11) 0.0244(8) Uani 1 1 d U . .
H23A H 0.6858 0.5347 0.9098 0.029 Uiso 1 1 calc R . .
C24A C 0.6295(4) 0.45169(17) 0.92848(11) 0.0229(8) Uani 1 1 d U . .
H24A H 0.5476 0.4339 0.9417 0.027 Uiso 1 1 calc R . .
C25A C 0.6483(4) 0.42582(16) 0.88533(11) 0.0210(7) Uani 1 1 d U . .
H25A H 0.7270 0.4459 0.8720 0.025 Uiso 1 1 calc R . .
C26A C 0.5233(4) 0.43791(15) 0.85805(11) 0.0208(7) Uani 1 1 d U . .
H26A H 0.5416 0.4254 0.8285 0.025 Uiso 1 1 calc R . .
C27A C 0.5826(5) 0.5475(2) 0.96508(13) 0.0378(10) Uani 1 1 d U . .
H27D H 0.5804 0.5894 0.9603 0.057 Uiso 1 1 calc R . .
H27E H 0.6564 0.5381 0.9845 0.057 Uiso 1 1 calc R . .
H27F H 0.4960 0.5350 0.9771 0.057 Uiso 1 1 calc R . .
C28A C 0.1470(4) 0.70494(15) 0.63129(10) 0.0198(7) Uani 1 1 d U . .
H28A H 0.0619 0.6908 0.6450 0.024 Uiso 1 1 calc R . .
C29A C 0.0989(4) 0.64895(15) 0.57084(10) 0.0195(7) Uani 1 1 d U . .
H29A H 0.0128 0.6370 0.5850 0.023 Uiso 1 1 calc R . .
C30A C 0.0714(4) 0.70305(15) 0.54463(10) 0.0194(7) Uani 1 1 d U . .
H30A H 0.1591 0.7154 0.5316 0.023 Uiso 1 1 calc R . .
C31A C 0.0230(4) 0.75176(16) 0.57275(10) 0.0203(7) Uani 1 1 d U . .
H31A H -0.0670 0.7408 0.5849 0.024 Uiso 1 1 calc R . .
C32A C 0.1224(4) 0.76178(15) 0.60861(10) 0.0180(7) Uani 1 1 d U . .
H32A H 0.2103 0.7758 0.5967 0.022 Uiso 1 1 calc R . .
C33A C 0.1535(4) 0.59841(16) 0.54673(11) 0.0234(8) Uani 1 1 d U . .
H33C H 0.1646 0.5650 0.5659 0.028 Uiso 1 1 calc R . .
H33D H 0.0880 0.5874 0.5246 0.028 Uiso 1 1 calc R . .
O1S O 0.6767(4) 0.96240(19) 0.92680(10) 0.0632(11) Uani 1 1 d . . .
H1S H 0.7431 0.9601 0.9104 0.095 Uiso 1 1 calc R . .
O2S O 0.8700(4) 0.99108(19) 0.86870(11) 0.0607(11) Uani 1 1 d . . .
H2SA H 0.8367 1.0032 0.8460 0.091 Uiso 1 1 calc R . .
C2S C 0.5249(6) 0.9537(3) 0.86706(17) 0.0538(13) Uani 1 1 d U . .
H2S H 0.6069 0.9449 0.8497 0.065 Uiso 1 1 calc R . .
C21A C 0.7490(8) 0.7964(3) 0.95629(19) 0.082(2) Uani 1 1 d U . .
H21D H 0.8023 0.8121 0.9796 0.123 Uiso 1 1 calc R . .
H21E H 0.6605 0.7834 0.9667 0.123 Uiso 1 1 calc R . .
H21F H 0.7358 0.8265 0.9350 0.123 Uiso 1 1 calc R . .
C1S C 0.5705(7) 0.9888(3) 0.90677(19) 0.0644(16) Uani 1 1 d U . .
H1SA H 0.5979 1.0283 0.8982 0.077 Uiso 1 1 calc R . .
H1SB H 0.4932 0.9924 0.9264 0.077 Uiso 1 1 calc R . .
C4S C 0.4613(8) 0.8987(3) 0.8797(3) 0.086(2) Uani 1 1 d U . .
H4SA H 0.5268 0.8754 0.8955 0.129 Uiso 1 1 calc R . .
H4SB H 0.4327 0.8774 0.8546 0.129 Uiso 1 1 calc R . .
H4SC H 0.3821 0.9067 0.8974 0.129 Uiso 1 1 calc R . .
C3S C 0.4326(7) 0.9934(3) 0.8422(2) 0.078(2) Uani 1 1 d U . .
H3SA H 0.4816 1.0289 0.8351 0.117 Uiso 1 1 calc R . .
H3SB H 0.3527 1.0030 0.8592 0.117 Uiso 1 1 calc R . .
H3SC H 0.4037 0.9739 0.8164 0.117 Uiso 1 1 calc R . .
C5S C 1.0013(8) 0.9674(4) 0.8610(2) 0.086(2) Uani 1 1 d U . .
H5SA H 1.0713 0.9959 0.8693 0.104 Uiso 1 1 calc R . .
H5SB H 1.0117 0.9597 0.8306 0.104 Uiso 1 1 calc R . .
C6S C 1.0218(8) 0.9129(4) 0.8848(2) 0.082(2) Uani 1 1 d U . .
H6S H 1.1129 0.8972 0.8769 0.098 Uiso 1 1 calc R . .
C8S C 1.0201(9) 0.9207(4) 0.9295(2) 0.108(3) Uani 1 1 d U . .
H8SA H 1.0331 0.8833 0.9433 0.161 Uiso 1 1 calc R . .
H8SB H 0.9327 0.9372 0.9380 0.161 Uiso 1 1 calc R . .
H8SC H 1.0934 0.9471 0.9376 0.161 Uiso 1 1 calc R . .
C7S C 0.9106(9) 0.8674(4) 0.8695(3) 0.101(2) Uani 1 1 d U . .
H7SA H 0.9159 0.8630 0.8389 0.151 Uiso 1 1 calc R . .
H7SB H 0.8201 0.8812 0.8773 0.151 Uiso 1 1 calc R . .
H7SC H 0.9276 0.8299 0.8829 0.151 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.370(4) . ?
O1 C8 1.375(4) . ?
O2 C3 1.254(4) . ?
O3 C4 1.341(5) . ?
O3 H3 0.8400 . ?
O4 C13 1.374(5) . ?
O4 C21 1.447(8) . ?
O5 C2 1.383(4) . ?
O5 C22 1.433(4) . ?
O6 C22 1.403(5) . ?
O6 C23 1.448(5) . ?
O7 C24 1.427(5) . ?
O7 H7 0.8400 . ?
O8 C25 1.434(4) . ?
O8 H8 0.8400 . ?
O9 C26 1.431(4) . ?
O9 H9 0.8400 . ?
O10 C6 1.380(4) . ?
O10 C28 1.415(4) . ?
O11 C28 1.410(4) . ?
O11 C29 1.446(4) . ?
O12 C33 1.422(4) . ?
O12 H12 0.8400 . ?
O13 C30 1.415(4) . ?
O13 H13 0.8400 . ?
O14 C31 1.444(4) . ?
O14 H14 0.8400 . ?
O15 C32 1.428(4) . ?
O15 H15 0.8400 . ?
C1 C2 1.359(5) . ?
C1 C10 1.474(5) . ?
C2 C3 1.445(5) . ?
C3 C9 1.450(5) . ?
C4 C5 1.381(5) . ?
C4 C9 1.411(5) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C7 C8 1.394(5) . ?
C7 C16 1.517(5) . ?
C8 C9 1.395(5) . ?
C10 C11 1.384(6) . ?
C10 C15 1.395(6) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(7) . ?
C14 C15 1.389(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.509(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.335(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.498(6) . ?
C18 C19 1.500(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.527(5) . ?
C22 H22 1.0000 . ?
C23 C27 1.493(6) . ?
C23 C24 1.526(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.510(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.517(5) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C32 1.523(5) . ?
C28 H28 1.0000 . ?
C29 C33 1.518(5) . ?
C29 C30 1.527(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.516(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.515(5) . ?
C31 H31 1.0000 . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O1A C8A 1.368(4) . ?
O1A C1A 1.372(4) . ?
O2A C3A 1.253(5) . ?
O3A C4A 1.354(4) . ?
O3A H3A 0.8400 . ?
O4A C13A 1.373(5) . ?
O4A C21A 1.476(7) . ?
O5A C2A 1.385(4) . ?
O5A C22A 1.447(4) . ?
O6A C22A 1.397(4) . ?
O6A C23A 1.441(4) . ?
O7A C24A 1.434(4) . ?
O7A H7A 0.8400 . ?
O8A C25A 1.419(4) . ?
O8A H8A 0.8400 . ?
O9A C26A 1.420(5) . ?
O9A H9A 0.8400 . ?
O10A C6A 1.361(4) . ?
O10A C28A 1.400(4) . ?
O11A C28A 1.423(4) . ?
O11A C29A 1.439(4) . ?
O12A C33A 1.424(5) . ?
O12A H12B 0.8400 . ?
O13A C30A 1.426(4) . ?
O13A H13A 0.8400 . ?
O14A C31A 1.426(4) . ?
O14A H14B 0.8400 . ?
O15A C32A 1.407(4) . ?
O15A H15B 0.8400 . ?
C1A C2A 1.360(5) . ?
C1A C10A 1.475(5) . ?
C2A C3A 1.453(5) . ?
C3A C9A 1.438(5) . ?
C4A C5A 1.382(5) . ?
C4A C9A 1.412(5) . ?
C5A C6A 1.412(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.398(5) . ?
C7A C8A 1.395(5) . ?
C7A C16A 1.496(5) . ?
C8A C9A 1.396(5) . ?
C10A C11A 1.386(5) . ?
C10A C15A 1.397(6) . ?
C11A C12A 1.399(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.378(6) . ?
C12A H12C 0.9500 . ?
C13A C14A 1.394(6) . ?
C14A C15A 1.375(6) . ?
C14A H14C 0.9500 . ?
C15A H15C 0.9500 . ?
C16A C17A 1.517(5) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.316(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.497(5) . ?
C18A C20A 1.513(5) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A C26A 1.527(5) . ?
C22A H22A 1.0000 . ?
C23A C27A 1.502(5) . ?
C23A C24A 1.534(5) . ?
C23A H23A 1.0000 . ?
C24A C25A 1.510(5) . ?
C24A H24A 1.0000 . ?
C25A C26A 1.533(5) . ?
C25A H25A 1.0000 . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C32A 1.519(5) . ?
C28A H28A 1.0000 . ?
C29A C33A 1.498(5) . ?
C29A C30A 1.527(5) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.515(5) . ?
C30A H30A 1.0000 . ?
C31A C32A 1.522(5) . ?
C31A H31A 1.0000 . ?
C32A H32A 1.0000 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
O1S C1S 1.369(7) . ?
O1S H1S 0.8400 . ?
O2S C5S 1.426(8) . ?
O2S H2SA 0.8400 . ?
C2S C4S 1.473(9) . ?
C2S C3S 1.515(8) . ?
C2S C1S 1.568(8) . ?
C2S H2S 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C5S C6S 1.485(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C8S 1.435(9) . ?
C6S C7S 1.594(11) . ?
C6S H6S 1.0000 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
C1 O1 C8 121.1(3) . . ?
C4 O3 H3 109.5 . . ?
C13 O4 C21 116.5(5) . . ?
C2 O5 C22 115.0(3) . . ?
C22 O6 C23 114.6(3) . . ?
C24 O7 H7 109.5 . . ?
C25 O8 H8 109.5 . . ?
C26 O9 H9 109.5 . . ?
C6 O10 C28 120.6(3) . . ?
C28 O11 C29 110.6(3) . . ?
C33 O12 H12 109.5 . . ?
C30 O13 H13 109.5 . . ?
C31 O14 H14 109.5 . . ?
C32 O15 H15 109.5 . . ?
C2 C1 O1 121.8(3) . . ?
C2 C1 C10 127.5(3) . . ?
O1 C1 C10 110.6(3) . . ?
C1 C2 O5 120.5(3) . . ?
C1 C2 C3 120.6(3) . . ?
O5 C2 C3 118.8(3) . . ?
O2 C3 C2 122.1(3) . . ?
O2 C3 C9 121.9(3) . . ?
C2 C3 C9 116.0(3) . . ?
O3 C4 C5 119.7(4) . . ?
O3 C4 C9 120.1(3) . . ?
C5 C4 C9 120.2(3) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O10 C6 C7 114.5(3) . . ?
O10 C6 C5 122.8(3) . . ?
C7 C6 C5 122.8(3) . . ?
C6 C7 C8 115.8(3) . . ?
C6 C7 C16 121.3(3) . . ?
C8 C7 C16 122.8(3) . . ?
O1 C8 C7 116.1(3) . . ?
O1 C8 C9 119.8(3) . . ?
C7 C8 C9 124.0(3) . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C3 120.6(3) . . ?
C4 C9 C3 121.8(3) . . ?
C11 C10 C15 118.7(4) . . ?
C11 C10 C1 119.3(4) . . ?
C15 C10 C1 121.9(4) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
O4 C13 C12 123.2(5) . . ?
O4 C13 C14 115.4(5) . . ?
C12 C13 C14 121.4(4) . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15A 119.6 . . ?
C10 C15 H15A 119.6 . . ?
C17 C16 C7 110.7(3) . . ?
C17 C16 H16A 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 127.8(4) . . ?
C18 C17 H17 116.1 . . ?
C16 C17 H17 116.1 . . ?
C17 C18 C20 120.8(4) . . ?
C17 C18 C19 124.9(4) . . ?
C20 C18 C19 114.3(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O5 112.4(3) . . ?
O6 C22 C26 113.3(3) . . ?
O5 C22 C26 107.0(3) . . ?
O6 C22 H22 108.0 . . ?
O5 C22 H22 108.0 . . ?
C26 C22 H22 108.0 . . ?
O6 C23 C27 106.8(4) . . ?
O6 C23 C24 112.2(3) . . ?
C27 C23 C24 112.0(4) . . ?
O6 C23 H23 108.6 . . ?
C27 C23 H23 108.6 . . ?
C24 C23 H23 108.6 . . ?
O7 C24 C25 107.9(3) . . ?
O7 C24 C23 108.5(3) . . ?
C25 C24 C23 108.9(3) . . ?
O7 C24 H24 110.5 . . ?
C25 C24 H24 110.5 . . ?
C23 C24 H24 110.5 . . ?
O8 C25 C24 109.4(3) . . ?
O8 C25 C26 109.8(3) . . ?
C24 C25 C26 111.1(3) . . ?
O8 C25 H25 108.9 . . ?
C24 C25 H25 108.9 . . ?
C26 C25 H25 108.9 . . ?
O9 C26 C25 111.4(3) . . ?
O9 C26 C22 105.3(3) . . ?
C25 C26 C22 110.3(3) . . ?
O9 C26 H26 109.9 . . ?
C25 C26 H26 109.9 . . ?
C22 C26 H26 109.9 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 O10 108.4(3) . . ?
O11 C28 C32 109.7(3) . . ?
O10 C28 C32 105.0(3) . . ?
O11 C28 H28 111.2 . . ?
O10 C28 H28 111.2 . . ?
C32 C28 H28 111.2 . . ?
O11 C29 C33 107.3(3) . . ?
O11 C29 C30 109.0(3) . . ?
C33 C29 C30 113.5(3) . . ?
O11 C29 H29 109.0 . . ?
C33 C29 H29 109.0 . . ?
C30 C29 H29 109.0 . . ?
O13 C30 C31 110.4(3) . . ?
O13 C30 C29 112.2(3) . . ?
C31 C30 C29 110.4(3) . . ?
O13 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C29 C30 H30 107.9 . . ?
O14 C31 C32 107.8(3) . . ?
O14 C31 C30 111.5(3) . . ?
C32 C31 C30 110.0(3) . . ?
O14 C31 H31 109.1 . . ?
C32 C31 H31 109.1 . . ?
C30 C31 H31 109.1 . . ?
O15 C32 C31 109.6(3) . . ?
O15 C32 C28 110.7(3) . . ?
C31 C32 C28 108.6(3) . . ?
O15 C32 H32 109.3 . . ?
C31 C32 H32 109.3 . . ?
C28 C32 H32 109.3 . . ?
O12 C33 C29 110.8(3) . . ?
O12 C33 H33A 109.5 . . ?
C29 C33 H33A 109.5 . . ?
O12 C33 H33B 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C8A O1A C1A 120.8(3) . . ?
C4A O3A H3A 109.5 . . ?
C13A O4A C21A 114.6(4) . . ?
C2A O5A C22A 113.1(3) . . ?
C22A O6A C23A 115.8(3) . . ?
C24A O7A H7A 109.5 . . ?
C25A O8A H8A 109.5 . . ?
C26A O9A H9A 109.5 . . ?
C6A O10A C28A 120.3(3) . . ?
C28A O11A C29A 111.6(3) . . ?
C33A O12A H12B 109.5 . . ?
C30A O13A H13A 109.5 . . ?
C31A O14A H14B 109.5 . . ?
C32A O15A H15B 109.5 . . ?
C2A C1A O1A 121.0(3) . . ?
C2A C1A C10A 129.3(3) . . ?
O1A C1A C10A 109.6(3) . . ?
C1A C2A O5A 120.5(3) . . ?
C1A C2A C3A 121.3(3) . . ?
O5A C2A C3A 118.2(3) . . ?
O2A C3A C9A 122.1(4) . . ?
O2A C3A C2A 122.3(3) . . ?
C9A C3A C2A 115.6(3) . . ?
O3A C4A C5A 120.1(4) . . ?
O3A C4A C9A 119.2(3) . . ?
C5A C4A C9A 120.7(3) . . ?
C4A C5A C6A 119.1(3) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
O10A C6A C7A 114.6(3) . . ?
O10A C6A C5A 122.9(3) . . ?
C7A C6A C5A 122.5(3) . . ?
C8A C7A C6A 115.9(3) . . ?
C8A C7A C16A 120.8(3) . . ?
C6A C7A C16A 123.3(3) . . ?
O1A C8A C7A 115.1(3) . . ?
O1A C8A C9A 120.8(3) . . ?
C7A C8A C9A 124.1(3) . . ?
C8A C9A C4A 117.7(3) . . ?
C8A C9A C3A 120.3(4) . . ?
C4A C9A C3A 122.1(3) . . ?
C11A C10A C15A 119.0(4) . . ?
C11A C10A C1A 118.3(4) . . ?
C15A C10A C1A 122.8(4) . . ?
C10A C11A C12A 121.2(4) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A H11A 119.4 . . ?
C13A C12A C11A 118.7(4) . . ?
C13A C12A H12C 120.6 . . ?
C11A C12A H12C 120.6 . . ?
O4A C13A C12A 124.1(4) . . ?
O4A C13A C14A 115.4(4) . . ?
C12A C13A C14A 120.5(4) . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14C 119.8 . . ?
C13A C14A H14C 119.8 . . ?
C14A C15A C10A 120.1(4) . . ?
C14A C15A H15C 120.0 . . ?
C10A C15A H15C 120.0 . . ?
C7A C16A C17A 111.8(3) . . ?
C7A C16A H16C 109.3 . . ?
C17A C16A H16C 109.3 . . ?
C7A C16A H16D 109.3 . . ?
C17A C16A H16D 109.3 . . ?
H16C C16A H16D 107.9 . . ?
C18A C17A C16A 127.2(3) . . ?
C18A C17A H17A 116.4 . . ?
C16A C17A H17A 116.4 . . ?
C17A C18A C19A 125.6(4) . . ?
C17A C18A C20A 120.5(4) . . ?
C19A C18A C20A 113.9(4) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O6A C22A O5A 109.7(3) . . ?
O6A C22A C26A 114.4(3) . . ?
O5A C22A C26A 107.6(3) . . ?
O6A C22A H22A 108.3 . . ?
O5A C22A H22A 108.3 . . ?
C26A C22A H22A 108.3 . . ?
O6A C23A C27A 106.8(3) . . ?
O6A C23A C24A 109.5(3) . . ?
C27A C23A C24A 113.9(3) . . ?
O6A C23A H23A 108.8 . . ?
C27A C23A H23A 108.8 . . ?
C24A C23A H23A 108.8 . . ?
O7A C24A C25A 112.7(3) . . ?
O7A C24A C23A 109.2(3) . . ?
C25A C24A C23A 109.0(3) . . ?
O7A C24A H24A 108.6 . . ?
C25A C24A H24A 108.6 . . ?
C23A C24A H24A 108.6 . . ?
O8A C25A C24A 113.6(3) . . ?
O8A C25A C26A 110.7(3) . . ?
C24A C25A C26A 110.2(3) . . ?
O8A C25A H25A 107.3 . . ?
C24A C25A H25A 107.3 . . ?
C26A C25A H25A 107.3 . . ?
O9A C26A C22A 106.9(3) . . ?
O9A C26A C25A 110.7(3) . . ?
C22A C26A C25A 110.5(3) . . ?
O9A C26A H26A 109.6 . . ?
C22A C26A H26A 109.6 . . ?
C25A C26A H26A 109.6 . . ?
C23A C27A H27D 109.5 . . ?
C23A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C23A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O10A C28A O11A 107.6(3) . . ?
O10A C28A C32A 106.9(3) . . ?
O11A C28A C32A 109.6(3) . . ?
O10A C28A H28A 110.8 . . ?
O11A C28A H28A 110.8 . . ?
C32A C28A H28A 110.8 . . ?
O11A C29A C33A 107.1(3) . . ?
O11A C29A C30A 108.4(3) . . ?
C33A C29A C30A 115.0(3) . . ?
O11A C29A H29A 108.8 . . ?
C33A C29A H29A 108.8 . . ?
C30A C29A H29A 108.8 . . ?
O13A C30A C31A 111.7(3) . . ?
O13A C30A C29A 111.5(3) . . ?
C31A C30A C29A 109.9(3) . . ?
O13A C30A H30A 107.9 . . ?
C31A C30A H30A 107.9 . . ?
C29A C30A H30A 107.9 . . ?
O14A C31A C30A 113.6(3) . . ?
O14A C31A C32A 106.4(3) . . ?
C30A C31A C32A 110.7(3) . . ?
O14A C31A H31A 108.7 . . ?
C30A C31A H31A 108.7 . . ?
C32A C31A H31A 108.7 . . ?
O15A C32A C28A 110.5(3) . . ?
O15A C32A C31A 110.8(3) . . ?
C28A C32A C31A 109.1(3) . . ?
O15A C32A H32A 108.8 . . ?
C28A C32A H32A 108.8 . . ?
C31A C32A H32A 108.8 . . ?
O12A C33A C29A 111.2(3) . . ?
O12A C33A H33C 109.4 . . ?
C29A C33A H33C 109.4 . . ?
O12A C33A H33D 109.4 . . ?
C29A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C1S O1S H1S 109.5 . . ?
C5S O2S H2SA 109.5 . . ?
C4S C2S C3S 114.1(6) . . ?
C4S C2S C1S 110.4(5) . . ?
C3S C2S C1S 106.3(5) . . ?
C4S C2S H2S 108.6 . . ?
C3S C2S H2S 108.6 . . ?
C1S C2S H2S 108.6 . . ?
O4A C21A H21D 109.5 . . ?
O4A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
O4A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O1S C1S C2S 111.3(5) . . ?
O1S C1S H1SA 109.4 . . ?
C2S C1S H1SA 109.4 . . ?
O1S C1S H1SB 109.4 . . ?
C2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
C2S C4S H4SA 109.5 . . ?
C2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C5S C6S 111.2(6) . . ?
O2S C5S H5SA 109.4 . . ?
C6S C5S H5SA 109.4 . . ?
O2S C5S H5SB 109.4 . . ?
C6S C5S H5SB 109.4 . . ?
H5SA C5S H5SB 108.0 . . ?
C8S C6S C5S 113.4(7) . . ?
C8S C6S C7S 112.2(8) . . ?
C5S C6S C7S 108.1(7) . . ?
C8S C6S H6S 107.6 . . ?
C5S C6S H6S 107.6 . . ?
C7S C6S H6S 107.6 . . ?
C6S C8S H8SA 109.5 . . ?
C6S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C6S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
C8 O1 C1 C2 0.9(6) . . . . ?
C8 O1 C1 C10 -177.1(3) . . . . ?
O1 C1 C2 O5 177.5(3) . . . . ?
C10 C1 C2 O5 -4.9(7) . . . . ?
O1 C1 C2 C3 0.6(6) . . . . ?
C10 C1 C2 C3 178.2(4) . . . . ?
C22 O5 C2 C1 118.5(4) . . . . ?
C22 O5 C2 C3 -64.5(4) . . . . ?
C1 C2 C3 O2 179.9(4) . . . . ?
O5 C2 C3 O2 3.0(6) . . . . ?
C1 C2 C3 C9 -2.8(6) . . . . ?
O5 C2 C3 C9 -179.7(3) . . . . ?
O3 C4 C5 C6 179.8(4) . . . . ?
C9 C4 C5 C6 0.2(7) . . . . ?
C28 O10 C6 C7 -160.4(3) . . . . ?
C28 O10 C6 C5 21.1(6) . . . . ?
C4 C5 C6 O10 177.1(4) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
O10 C6 C7 C8 -177.0(3) . . . . ?
C5 C6 C7 C8 1.5(6) . . . . ?
O10 C6 C7 C16 5.9(5) . . . . ?
C5 C6 C7 C16 -175.5(4) . . . . ?
C1 O1 C8 C7 179.7(3) . . . . ?
C1 O1 C8 C9 0.0(6) . . . . ?
C6 C7 C8 O1 179.7(3) . . . . ?
C16 C7 C8 O1 -3.3(6) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C16 C7 C8 C9 176.4(4) . . . . ?
O1 C8 C9 C4 179.2(4) . . . . ?
C7 C8 C9 C4 -0.5(6) . . . . ?
O1 C8 C9 C3 -2.3(6) . . . . ?
C7 C8 C9 C3 178.0(4) . . . . ?
O3 C4 C9 C8 -178.9(4) . . . . ?
C5 C4 C9 C8 0.7(6) . . . . ?
O3 C4 C9 C3 2.6(7) . . . . ?
C5 C4 C9 C3 -177.8(4) . . . . ?
O2 C3 C9 C8 -179.1(4) . . . . ?
C2 C3 C9 C8 3.6(6) . . . . ?
O2 C3 C9 C4 -0.7(6) . . . . ?
C2 C3 C9 C4 -178.0(4) . . . . ?
C2 C1 C10 C11 -144.5(4) . . . . ?
O1 C1 C10 C11 33.3(5) . . . . ?
C2 C1 C10 C15 34.6(6) . . . . ?
O1 C1 C10 C15 -147.6(4) . . . . ?
C15 C10 C11 C12 -2.9(7) . . . . ?
C1 C10 C11 C12 176.2(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C21 O4 C13 C12 13.5(8) . . . . ?
C21 O4 C13 C14 -168.6(5) . . . . ?
C11 C12 C13 O4 -179.9(5) . . . . ?
C11 C12 C13 C14 2.4(8) . . . . ?
O4 C13 C14 C15 178.6(4) . . . . ?
C12 C13 C14 C15 -3.4(8) . . . . ?
C13 C14 C15 C10 1.3(7) . . . . ?
C11 C10 C15 C14 1.8(6) . . . . ?
C1 C10 C15 C14 -177.3(4) . . . . ?
C6 C7 C16 C17 80.0(4) . . . . ?
C8 C7 C16 C17 -96.9(4) . . . . ?
C7 C16 C17 C18 -143.0(4) . . . . ?
C16 C17 C18 C20 -176.6(4) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C23 O6 C22 O5 -68.6(4) . . . . ?
C23 O6 C22 C26 52.8(4) . . . . ?
C2 O5 C22 O6 -83.6(4) . . . . ?
C2 O5 C22 C26 151.4(3) . . . . ?
C22 O6 C23 C27 -178.1(4) . . . . ?
C22 O6 C23 C24 -54.9(4) . . . . ?
O6 C23 C24 O7 172.3(3) . . . . ?
C27 C23 C24 O7 -67.6(5) . . . . ?
O6 C23 C24 C25 55.1(4) . . . . ?
C27 C23 C24 C25 175.3(4) . . . . ?
O7 C24 C25 O8 65.5(4) . . . . ?
C23 C24 C25 O8 -177.0(3) . . . . ?
O7 C24 C25 C26 -173.2(3) . . . . ?
C23 C24 C25 C26 -55.6(4) . . . . ?
O8 C25 C26 O9 58.4(4) . . . . ?
C24 C25 C26 O9 -62.7(4) . . . . ?
O8 C25 C26 C22 174.9(3) . . . . ?
C24 C25 C26 C22 53.8(4) . . . . ?
O6 C22 C26 O9 68.6(4) . . . . ?
O5 C22 C26 O9 -167.1(3) . . . . ?
O6 C22 C26 C25 -51.7(4) . . . . ?
O5 C22 C26 C25 72.7(4) . . . . ?
C29 O11 C28 O10 179.7(3) . . . . ?
C29 O11 C28 C32 -66.1(4) . . . . ?
C6 O10 C28 O11 -77.8(4) . . . . ?
C6 O10 C28 C32 165.0(3) . . . . ?
C28 O11 C29 C33 -173.2(3) . . . . ?
C28 O11 C29 C30 63.4(4) . . . . ?
O11 C29 C30 O13 179.8(3) . . . . ?
C33 C29 C30 O13 60.3(4) . . . . ?
O11 C29 C30 C31 -56.6(4) . . . . ?
C33 C29 C30 C31 -176.1(3) . . . . ?
O13 C30 C31 O14 -62.2(4) . . . . ?
C29 C30 C31 O14 173.1(3) . . . . ?
O13 C30 C31 C32 178.2(3) . . . . ?
C29 C30 C31 C32 53.5(4) . . . . ?
O14 C31 C32 O15 62.7(4) . . . . ?
C30 C31 C32 O15 -175.5(3) . . . . ?
O14 C31 C32 C28 -176.3(3) . . . . ?
C30 C31 C32 C28 -54.5(4) . . . . ?
O11 C28 C32 O15 -178.8(3) . . . . ?
O10 C28 C32 O15 -62.5(4) . . . . ?
O11 C28 C32 C31 60.8(4) . . . . ?
O10 C28 C32 C31 177.1(3) . . . . ?
O11 C29 C33 O12 -66.6(4) . . . . ?
C30 C29 C33 O12 53.9(4) . . . . ?
C8A O1A C1A C2A 4.0(6) . . . . ?
C8A O1A C1A C10A -172.5(3) . . . . ?
O1A C1A C2A O5A 176.7(3) . . . . ?
C10A C1A C2A O5A -7.6(7) . . . . ?
O1A C1A C2A C3A -3.4(6) . . . . ?
C10A C1A C2A C3A 172.3(4) . . . . ?
C22A O5A C2A C1A 117.1(4) . . . . ?
C22A O5A C2A C3A -62.8(4) . . . . ?
C1A C2A C3A O2A -178.9(4) . . . . ?
O5A C2A C3A O2A 1.0(6) . . . . ?
C1A C2A C3A C9A -0.7(6) . . . . ?
O5A C2A C3A C9A 179.3(3) . . . . ?
O3A C4A C5A C6A -179.2(4) . . . . ?
C9A C4A C5A C6A 0.6(6) . . . . ?
C28A O10A C6A C7A -171.3(3) . . . . ?
C28A O10A C6A C5A 9.7(5) . . . . ?
C4A C5A C6A O10A 175.2(4) . . . . ?
C4A C5A C6A C7A -3.7(6) . . . . ?
O10A C6A C7A C8A -175.1(3) . . . . ?
C5A C6A C7A C8A 3.9(6) . . . . ?
O10A C6A C7A C16A 7.8(5) . . . . ?
C5A C6A C7A C16A -173.2(4) . . . . ?
C1A O1A C8A C7A 179.4(3) . . . . ?
C1A O1A C8A C9A -0.4(6) . . . . ?
C6A C7A C8A O1A 179.0(3) . . . . ?
C16A C7A C8A O1A -3.8(6) . . . . ?
C6A C7A C8A C9A -1.2(6) . . . . ?
C16A C7A C8A C9A 176.0(4) . . . . ?
O1A C8A C9A C4A 178.1(4) . . . . ?
C7A C8A C9A C4A -1.7(6) . . . . ?
O1A C8A C9A C3A -3.7(6) . . . . ?
C7A C8A C9A C3A 176.6(4) . . . . ?
O3A C4A C9A C8A -178.3(4) . . . . ?
C5A C4A C9A C8A 1.9(6) . . . . ?
O3A C4A C9A C3A 3.5(6) . . . . ?
C5A C4A C9A C3A -176.2(4) . . . . ?
O2A C3A C9A C8A -177.6(4) . . . . ?
C2A C3A C9A C8A 4.1(6) . . . . ?
O2A C3A C9A C4A 0.5(7) . . . . ?
C2A C3A C9A C4A -177.8(4) . . . . ?
C2A C1A C10A C11A -146.3(5) . . . . ?
O1A C1A C10A C11A 29.8(5) . . . . ?
C2A C1A C10A C15A 32.5(7) . . . . ?
O1A C1A C10A C15A -151.4(4) . . . . ?
C15A C10A C11A C12A -3.4(7) . . . . ?
C1A C10A C11A C12A 175.5(4) . . . . ?
C10A C11A C12A C13A 0.8(8) . . . . ?
C21A O4A C13A C12A 17.6(8) . . . . ?
C21A O4A C13A C14A -164.1(5) . . . . ?
C11A C12A C13A O4A -178.4(5) . . . . ?
C11A C12A C13A C14A 3.4(8) . . . . ?
O4A C13A C14A C15A 176.7(5) . . . . ?
C12A C13A C14A C15A -4.9(8) . . . . ?
C13A C14A C15A C10A 2.2(7) . . . . ?
C11A C10A C15A C14A 1.9(7) . . . . ?
C1A C10A C15A C14A -176.9(4) . . . . ?
C8A C7A C16A C17A -80.9(5) . . . . ?
C6A C7A C16A C17A 96.0(4) . . . . ?
C7A C16A C17A C18A -131.9(4) . . . . ?
C16A C17A C18A C19A 0.5(7) . . . . ?
C16A C17A C18A C20A 179.9(4) . . . . ?
C23A O6A C22A O5A -69.4(4) . . . . ?
C23A O6A C22A C26A 51.6(4) . . . . ?
C2A O5A C22A O6A -102.5(3) . . . . ?
C2A O5A C22A C26A 132.6(3) . . . . ?
C22A O6A C23A C27A 179.4(3) . . . . ?
C22A O6A C23A C24A -56.8(4) . . . . ?
O6A C23A C24A O7A -177.2(3) . . . . ?
C27A C23A C24A O7A -57.7(5) . . . . ?
O6A C23A C24A C25A 59.3(4) . . . . ?
C27A C23A C24A C25A 178.8(4) . . . . ?
O7A C24A C25A O8A 55.5(4) . . . . ?
C23A C24A C25A O8A 176.8(3) . . . . ?
O7A C24A C25A C26A -179.6(3) . . . . ?
C23A C24A C25A C26A -58.2(4) . . . . ?
O6A C22A C26A O9A 73.0(4) . . . . ?
O5A C22A C26A O9A -164.8(3) . . . . ?
O6A C22A C26A C25A -47.5(4) . . . . ?
O5A C22A C26A C25A 74.7(4) . . . . ?
O8A C25A C26A O9A 60.0(4) . . . . ?
C24A C25A C26A O9A -66.6(4) . . . . ?
O8A C25A C26A C22A 178.2(3) . . . . ?
C24A C25A C26A C22A 51.6(4) . . . . ?
C6A O10A C28A O11A -68.0(4) . . . . ?
C6A O10A C28A C32A 174.2(3) . . . . ?
C29A O11A C28A O10A 178.8(3) . . . . ?
C29A O11A C28A C32A -65.3(4) . . . . ?
C28A O11A C29A C33A -171.0(3) . . . . ?
C28A O11A C29A C30A 64.4(4) . . . . ?
O11A C29A C30A O13A 177.9(3) . . . . ?
C33A C29A C30A O13A 58.2(4) . . . . ?
O11A C29A C30A C31A -57.7(4) . . . . ?
C33A C29A C30A C31A -177.4(3) . . . . ?
O13A C30A C31A O14A -62.3(4) . . . . ?
C29A C30A C31A O14A 173.4(3) . . . . ?
O13A C30A C31A C32A 178.0(3) . . . . ?
C29A C30A C31A C32A 53.7(4) . . . . ?
O10A C28A C32A O15A -63.4(4) . . . . ?
O11A C28A C32A O15A -179.8(3) . . . . ?
O10A C28A C32A C31A 174.5(3) . . . . ?
O11A C28A C32A C31A 58.1(4) . . . . ?
O14A C31A C32A O15A 60.9(4) . . . . ?
C30A C31A C32A O15A -175.2(3) . . . . ?
O14A C31A C32A C28A -177.2(3) . . . . ?
C30A C31A C32A C28A -53.3(4) . . . . ?
O11A C29A C33A O12A -59.0(4) . . . . ?
C30A C29A C33A O12A 61.4(4) . . . . ?
C4S C2S C1S O1S 69.0(7) . . . . ?
C3S C2S C1S O1S -166.8(5) . . . . ?
O2S C5S C6S C8S -64.1(10) . . . . ?
O2S C5S C6S C7S 60.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 1.84 2.586(4) 147.0 .
O9 H9 O14A 0.84 2.03 2.815(4) 154.4 1_545
O15 H15 O9A 0.84 2.56 2.825(4) 99.8 .
O3A H3A O2A 0.84 1.82 2.570(4) 147.1 .
O8A H8A O14 0.84 1.94 2.779(4) 175.8 .

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        69.67
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_mo_2014503_0m
_database_code_depnum_ccdc_archive 'CCDC 1409995'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H91 O31'
_chemical_formula_weight         1440.44
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.7994(7)
_cell_length_b                   23.0446(16)
_cell_length_c                   31.541(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7122.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30317
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         24.86
_reflns_number_total             11879
_reflns_number_gt                5824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.4(16)
_refine_ls_number_reflns         11879
_refine_ls_number_parameters     935
_refine_ls_number_restraints     2266
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.2247
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13A O 0.5335(4) 0.69151(14) 0.48512(9) 0.0510(11) Uani 1 1 d U . .
O11A O 0.3056(4) 0.66707(12) 0.39494(9) 0.0361(9) Uani 1 1 d U . .
O10A O 0.2476(4) 0.72116(13) 0.33767(10) 0.0437(10) Uani 1 1 d U . .
O5A O -0.0749(4) 0.54727(13) 0.15596(10) 0.0430(10) Uani 1 1 d U . .
O6A O 0.0274(4) 0.53530(13) 0.09020(10) 0.0407(10) Uani 1 1 d U . .
O3A O 0.2588(5) 0.52674(14) 0.28168(12) 0.0759(14) Uani 1 1 d U . .
H1A H 0.3103 0.5226 0.3019 0.114 Uiso 1 1 calc R . .
H13B H 0.5285 0.7167 0.5058 0.114 Uiso 1 1 d R . .
O2A O 0.0973(5) 0.50691(14) 0.21915(12) 0.0672(13) Uani 1 1 d U . .
O7A O -0.2398(4) 0.44965(14) 0.03709(10) 0.0473(10) Uani 1 1 d U . .
H2A H -0.2996 0.4332 0.0507 0.071 Uiso 1 1 calc R . .
O8A O -0.1724(4) 0.37687(13) 0.11037(11) 0.0504(11) Uani 1 1 d U . .
H8B H -0.1894 0.3645 0.0866 0.076 Uiso 1 1 calc R . .
O9A O 0.0980(4) 0.41817(13) 0.11959(10) 0.0414(10) Uani 1 1 d U . .
O1A O 0.0004(4) 0.67765(12) 0.21620(9) 0.0415(10) Uani 1 1 d U . .
C16A C 0.0888(6) 0.76206(18) 0.27030(14) 0.0378(12) Uani 1 1 d U . .
H16D H -0.0055 0.7642 0.2610 0.045 Uiso 1 1 calc R . .
H16C H 0.0954 0.7817 0.2974 0.045 Uiso 1 1 calc R . .
O15A O 0.4204(4) 0.81119(13) 0.36467(10) 0.0487(11) Uani 1 1 d U . .
H9A H 0.3637 0.8168 0.3460 0.073 Uiso 1 1 calc R . .
O14A O 0.4902(4) 0.80780(13) 0.44965(11) 0.0545(12) Uani 1 1 d U . .
O12A O 0.2275(4) 0.60786(16) 0.46754(12) 0.0638(12) Uani 1 1 d U . .
O4 O 0.1183(5) 0.76981(18) 0.05316(14) 0.0881(15) Uani 1 1 d U . .
O1 O 0.4671(4) 0.67609(12) 0.20295(9) 0.0376(9) Uani 1 1 d U . .
O10 O 0.7071(4) 0.71401(12) 0.32765(9) 0.0376(10) Uani 1 1 d U . .
O7 O 0.2987(5) 0.5254(2) -0.00348(12) 0.0863(16) Uani 1 1 d U . .
H7B H 0.2474 0.5503 0.0061 0.129 Uiso 1 1 calc R . .
O6 O 0.5541(4) 0.54956(13) 0.08053(10) 0.0434(10) Uani 1 1 d U . .
O5 O 0.4033(4) 0.54745(13) 0.13884(9) 0.0403(10) Uani 1 1 d U . .
O2 O 0.5702(4) 0.50499(13) 0.20286(10) 0.0619(13) Uani 1 1 d U . .
O11 O 0.7809(4) 0.66347(12) 0.38654(9) 0.0345(9) Uani 1 1 d U . .
O13 O 1.0432(4) 0.69648(15) 0.46540(11) 0.0484(11) Uani 1 1 d U . .
O14 O 0.9867(4) 0.80690(13) 0.42985(10) 0.0475(11) Uani 1 1 d U . .
H14B H 0.9332 0.8316 0.4213 0.071 Uiso 1 1 calc R . .
O15 O 0.8838(4) 0.80491(13) 0.34582(10) 0.0441(10) Uani 1 1 d U . .
O12 O 0.7380(4) 0.62089(15) 0.46952(12) 0.0637(12) Uani 1 1 d U . .
H6 H 0.7153 0.5946 0.4855 0.095 Uiso 1 1 calc R . .
H15B H 0.8594 0.8404 0.3405 0.095 Uiso 1 1 d R . .
O3 O 0.7236(6) 0.52416(14) 0.26815(12) 0.0888(17) Uani 1 1 d U . .
H1 H 0.6921 0.5062 0.2479 0.133 Uiso 1 1 calc R . .
O9 O 0.5317(4) 0.42428(13) 0.08238(12) 0.0496(11) Uani 1 1 d U . .
H9B H 0.5369 0.3936 0.0973 0.074 Uiso 1 1 d R . .
O8 O 0.2618(4) 0.42515(16) 0.04858(12) 0.0676(13) Uani 1 1 d U . .
H3 H 0.2913 0.3964 0.0608 0.101 Uiso 1 1 calc R . .
C31A C 0.4320(5) 0.70471(19) 0.45369(14) 0.0358(12) Uani 1 1 d U . .
H31A H 0.3468 0.7154 0.4680 0.043 Uiso 1 1 calc R . .
C32A C 0.4068(6) 0.65139(18) 0.42607(14) 0.0350(11) Uani 1 1 d U . .
H32A H 0.4918 0.6419 0.4112 0.042 Uiso 1 1 calc R . .
C28A C 0.3528(6) 0.70989(18) 0.36670(15) 0.0339(10) Uani 1 1 d U . .
H28A H 0.4365 0.6976 0.3523 0.041 Uiso 1 1 calc R . .
C6A C 0.2150(6) 0.67957(19) 0.30713(15) 0.0377(10) Uani 1 1 d U . .
C5A C 0.2623(6) 0.6228(2) 0.30942(16) 0.0437(11) Uani 1 1 d U . .
H5A H 0.3243 0.6118 0.3303 0.052 Uiso 1 1 calc R . .
C4A C 0.2151(6) 0.5830(2) 0.28001(16) 0.0454(12) Uani 1 1 d U . .
C9A C 0.1247(6) 0.6004(2) 0.24822(15) 0.0412(11) Uani 1 1 d U . .
C3A C 0.0697(6) 0.5597(2) 0.21790(15) 0.0419(11) Uani 1 1 d U . .
C2A C -0.0175(6) 0.5835(2) 0.18605(16) 0.0414(10) Uani 1 1 d U . .
C22A C 0.0229(6) 0.51403(19) 0.13152(14) 0.0365(10) Uani 1 1 d U . .
H22A H 0.1133 0.5191 0.1443 0.044 Uiso 1 1 calc R . .
C26A C -0.0916(6) 0.5250(2) 0.06438(15) 0.0388(12) Uani 1 1 d U . .
H26A H -0.1695 0.5463 0.0761 0.047 Uiso 1 1 calc R . .
C27A C -0.0573(6) 0.5485(2) 0.02121(17) 0.0629(18) Uani 1 1 d U . .
H27D H -0.0663 0.5900 0.0214 0.094 Uiso 1 1 calc R . .
H27E H -0.1185 0.5324 0.0006 0.094 Uiso 1 1 calc R . .
H27F H 0.0348 0.5383 0.0141 0.094 Uiso 1 1 calc R . .
C25A C -0.1241(6) 0.4595(2) 0.06362(15) 0.0389(12) Uani 1 1 d U . .
H25A H -0.0459 0.4392 0.0512 0.047 Uiso 1 1 calc R . .
C24A C -0.1427(6) 0.4379(2) 0.10798(15) 0.0393(12) Uani 1 1 d U . .
H24A H -0.2192 0.4591 0.1207 0.047 Uiso 1 1 calc R . .
C23A C -0.0157(5) 0.45007(19) 0.13428(16) 0.0375(11) Uani 1 1 d U . .
H23A H -0.0336 0.4399 0.1639 0.045 Uiso 1 1 calc R . .
C1A C -0.0478(6) 0.6415(2) 0.18500(15) 0.0417(10) Uani 1 1 d U . .
C8A C 0.0896(6) 0.6577(2) 0.24699(15) 0.0395(10) Uani 1 1 d U . .
C7A C 0.1284(6) 0.69955(19) 0.27574(15) 0.0361(10) Uani 1 1 d U . .
C17A C 0.1771(6) 0.7925(2) 0.23885(16) 0.0421(12) Uani 1 1 d U . .
H17A H 0.1926 0.7730 0.2135 0.051 Uiso 1 1 calc R . .
C18A C 0.2357(6) 0.8435(2) 0.24258(16) 0.0438(13) Uani 1 1 d U . .
C20A C 0.3248(7) 0.8689(2) 0.20744(18) 0.0668(19) Uani 1 1 d U . .
H20D H 0.4190 0.8668 0.2157 0.100 Uiso 1 1 calc R . .
H20E H 0.2999 0.9086 0.2027 0.100 Uiso 1 1 calc R . .
H20F H 0.3116 0.8471 0.1818 0.100 Uiso 1 1 calc R . .
C19A C 0.2188(7) 0.8822(2) 0.28051(18) 0.0713(19) Uani 1 1 d U . .
H19E H 0.1726 0.8613 0.3026 0.107 Uiso 1 1 calc R . .
H19F H 0.1661 0.9156 0.2727 0.107 Uiso 1 1 calc R . .
H19D H 0.3070 0.8943 0.2904 0.107 Uiso 1 1 calc R . .
C10A C -0.1267(6) 0.6760(2) 0.15508(16) 0.0425(11) Uani 1 1 d U . .
C11A C -0.1035(6) 0.7347(2) 0.15095(16) 0.0496(11) Uani 1 1 d U . .
H11A H -0.0349 0.7515 0.1672 0.060 Uiso 1 1 calc R . .
C12A C -0.1764(6) 0.7696(2) 0.12409(17) 0.0557(13) Uani 1 1 d U . .
H12A H -0.1552 0.8088 0.1217 0.067 Uiso 1 1 calc R . .
C13A C -0.2803(7) 0.7463(2) 0.10090(18) 0.0576(13) Uani 1 1 d U . .
C14A C -0.3086(7) 0.6884(2) 0.10349(17) 0.0558(13) Uani 1 1 d U . .
H14A H -0.3779 0.6726 0.0870 0.067 Uiso 1 1 calc R . .
C15A C -0.2346(6) 0.6530(2) 0.13059(16) 0.0494(12) Uani 1 1 d U . .
H15A H -0.2562 0.6138 0.1327 0.059 Uiso 1 1 calc R . .
O4A O -0.3632(5) 0.77679(19) 0.07373(14) 0.0946(17) Uani 1 1 d U . .
C29A C 0.3747(6) 0.76584(18) 0.39173(14) 0.0317(11) Uani 1 1 d U . .
H29A H 0.2882 0.7774 0.4048 0.038 Uiso 1 1 calc R . .
C30A C 0.4782(6) 0.75492(18) 0.42620(14) 0.0341(12) Uani 1 1 d U . .
H30A H 0.5665 0.7455 0.4133 0.041 Uiso 1 1 calc R . .
C33A C 0.3588(6) 0.5985(2) 0.44880(17) 0.0471(14) Uani 1 1 d U . .
H33D H 0.3535 0.5663 0.4290 0.057 Uiso 1 1 calc R . .
H33C H 0.4239 0.5883 0.4708 0.057 Uiso 1 1 calc R . .
C21 C 0.0198(8) 0.7444(3) 0.0268(2) 0.088(2) Uani 1 1 d U . .
H21C H 0.0613 0.7142 0.0102 0.131 Uiso 1 1 calc R . .
H21A H -0.0175 0.7734 0.0082 0.131 Uiso 1 1 calc R . .
H21B H -0.0519 0.7282 0.0438 0.131 Uiso 1 1 calc R . .
C13 C 0.1878(7) 0.7351(2) 0.08135(18) 0.0554(13) Uani 1 1 d U . .
C12 C 0.2846(7) 0.7623(2) 0.10509(18) 0.0581(13) Uani 1 1 d U . .
H12 H 0.2990 0.8019 0.1017 0.070 Uiso 1 1 calc R . .
C11 C 0.3607(6) 0.7321(2) 0.13387(17) 0.0518(12) Uani 1 1 d U . .
H11 H 0.4276 0.7514 0.1493 0.062 Uiso 1 1 calc R . .
C10 C 0.3401(6) 0.6729(2) 0.14055(15) 0.0408(11) Uani 1 1 d U . .
C1 C 0.4225(6) 0.6405(2) 0.17107(15) 0.0388(10) Uani 1 1 d U . .
C8 C 0.5525(6) 0.65531(19) 0.23435(15) 0.0347(10) Uani 1 1 d U . .
C7 C 0.5901(6) 0.69570(19) 0.26515(15) 0.0363(10) Uani 1 1 d U . .
C6 C 0.6756(6) 0.67348(19) 0.29680(15) 0.0347(10) Uani 1 1 d U . .
C28 C 0.8160(6) 0.70386(19) 0.35515(15) 0.0352(11) Uani 1 1 d U . .
H28 H 0.8951 0.6898 0.3391 0.042 Uiso 1 1 calc R . .
C29 C 0.8505(5) 0.76183(18) 0.37648(14) 0.0312(11) Uani 1 1 d U . .
H29 H 0.7695 0.7750 0.3920 0.037 Uiso 1 1 calc R . .
C30 C 0.9644(5) 0.75437(18) 0.40776(15) 0.0308(11) Uani 1 1 d U . .
H30 H 1.0478 0.7443 0.3923 0.037 Uiso 1 1 calc R . .
C31 C 0.9315(5) 0.70605(19) 0.43813(14) 0.0325(11) Uani 1 1 d U . .
H31 H 0.8538 0.7184 0.4555 0.039 Uiso 1 1 calc R . .
C25 C 0.3941(6) 0.5080(2) 0.02883(17) 0.0470(13) Uani 1 1 d U . .
H25 H 0.4639 0.4830 0.0161 0.056 Uiso 1 1 calc R . .
C26 C 0.4629(6) 0.5629(2) 0.04629(16) 0.0469(12) Uani 1 1 d U . .
H26 H 0.3928 0.5900 0.0562 0.056 Uiso 1 1 calc R . .
C22 C 0.5015(6) 0.5164(2) 0.11383(16) 0.0390(11) Uani 1 1 d U . .
H22 H 0.5770 0.5046 0.1323 0.047 Uiso 1 1 calc R . .
C2 C 0.4538(6) 0.5832(2) 0.17058(15) 0.0359(10) Uani 1 1 d U . .
C3 C 0.5406(6) 0.5581(2) 0.20248(15) 0.0395(11) Uani 1 1 d U . .
C9 C 0.5905(6) 0.59775(19) 0.23477(15) 0.0363(11) Uani 1 1 d U . .
C14 C 0.1586(6) 0.6781(2) 0.08701(17) 0.0526(12) Uani 1 1 d U . .
H14 H 0.0889 0.6602 0.0718 0.063 Uiso 1 1 calc R . .
C15 C 0.2372(6) 0.6469(2) 0.11665(16) 0.0450(10) Uani 1 1 d U . .
H15 H 0.2199 0.6076 0.1204 0.054 Uiso 1 1 calc R . .
C32 C 0.8905(5) 0.65075(19) 0.41487(15) 0.0346(12) Uani 1 1 d U . .
H32 H 0.9687 0.6376 0.3980 0.042 Uiso 1 1 calc R . .
C33 C 0.8489(6) 0.6022(2) 0.44388(16) 0.0422(13) Uani 1 1 d U . .
H33B H 0.8219 0.5687 0.4273 0.051 Uiso 1 1 calc R . .
H33A H 0.9252 0.5912 0.4617 0.051 Uiso 1 1 calc R . .
C5 C 0.7223(6) 0.6175(2) 0.29788(16) 0.0421(11) Uani 1 1 d U . .
H5 H 0.7812 0.6054 0.3193 0.051 Uiso 1 1 calc R . .
C4 C 0.6806(6) 0.5792(2) 0.26673(16) 0.0416(11) Uani 1 1 d U . .
C16 C 0.5545(6) 0.75903(19) 0.26273(16) 0.0403(12) Uani 1 1 d U . .
H16A H 0.5361 0.7735 0.2910 0.048 Uiso 1 1 calc R . .
H16B H 0.4723 0.7638 0.2460 0.048 Uiso 1 1 calc R . .
C17 C 0.6679(6) 0.7940(2) 0.24322(17) 0.0473(12) Uani 1 1 d U . .
H17 H 0.7146 0.7765 0.2210 0.057 Uiso 1 1 calc R . .
C18 C 0.7091(6) 0.8469(2) 0.25392(17) 0.0489(14) Uani 1 1 d U . .
C20 C 0.8230(7) 0.8761(3) 0.2294(2) 0.080(2) Uani 1 1 d U . .
H20C H 0.8645 0.8485 0.2106 0.120 Uiso 1 1 calc R . .
H20A H 0.8903 0.8905 0.2489 0.120 Uiso 1 1 calc R . .
H20B H 0.7863 0.9078 0.2133 0.120 Uiso 1 1 calc R . .
C19 C 0.6468(7) 0.8833(2) 0.28855(18) 0.0616(18) Uani 1 1 d U . .
H19C H 0.5862 0.9114 0.2763 0.092 Uiso 1 1 calc R . .
H19A H 0.7178 0.9030 0.3038 0.092 Uiso 1 1 calc R . .
H19B H 0.5968 0.8588 0.3076 0.092 Uiso 1 1 calc R . .
C23 C 0.4272(5) 0.4618(2) 0.09852(16) 0.0393(12) Uani 1 1 d U . .
H23 H 0.3805 0.4431 0.1224 0.047 Uiso 1 1 calc R . .
C24 C 0.3275(6) 0.4759(2) 0.06484(16) 0.0406(12) Uani 1 1 d U . .
H24 H 0.2573 0.5012 0.0771 0.049 Uiso 1 1 calc R . .
C27 C 0.5513(7) 0.5926(3) 0.01261(18) 0.074(2) Uani 1 1 d U . .
H27A H 0.6108 0.6201 0.0260 0.111 Uiso 1 1 calc R . .
H27B H 0.4937 0.6123 -0.0073 0.111 Uiso 1 1 calc R . .
H27C H 0.6048 0.5639 -0.0019 0.111 Uiso 1 1 calc R . .
C21A C -0.3369(9) 0.8374(3) 0.0702(2) 0.116(3) Uani 1 1 d U . .
H21E H -0.4001 0.8543 0.0505 0.174 Uiso 1 1 calc R . .
H21F H -0.2454 0.8433 0.0602 0.174 Uiso 1 1 calc R . .
H21D H -0.3474 0.8553 0.0975 0.174 Uiso 1 1 calc R . .
C3S C 0.8601(12) 0.4616(7) 0.3756(5) 0.316(3) Uani 1 1 d DU . .
H7S H 0.8443 0.4824 0.3460 0.380 Uiso 1 1 d R . .
H6S H 0.8666 0.5036 0.3776 0.380 Uiso 1 1 d R . .
C2S C 0.7327(12) 0.4484(7) 0.3990(4) 0.316(3) Uani 1 1 d DU . .
H5S H 0.7494 0.4578 0.4285 0.380 Uiso 1 1 calc R . .
H4S H 0.7200 0.4067 0.3976 0.380 Uiso 1 1 calc R . .
C1S C 0.5958(13) 0.4761(7) 0.3872(5) 0.316(3) Uani 1 1 d DU . .
H2S H 0.6289 0.5157 0.3854 0.379 Uiso 1 1 calc R . .
H3S H 0.5558 0.4741 0.4153 0.379 Uiso 1 1 calc R . .
C4S C 1.0116(14) 0.4563(7) 0.3786(5) 0.319(3) Uani 1 1 d DU . .
H9S H 1.0487 0.4315 0.3522 0.383 Uiso 1 1 d R . .
H8S H 0.9913 0.4224 0.3957 0.383 Uiso 1 1 d R . .
C5S C 1.1191(18) 0.4788(7) 0.4046(5) 0.321(6) Uani 1 1 d U . .
H11S H 1.1699 0.5072 0.3889 0.482 Uiso 1 1 calc R . .
H12S H 1.1787 0.4478 0.4129 0.482 Uiso 1 1 calc R . .
H10S H 1.0806 0.4966 0.4294 0.482 Uiso 1 1 calc R . .
O1S O 0.4535(18) 0.4869(6) 0.3616(3) 0.435(11) Uani 1 1 d DU . .
H8A H 0.502(9) 0.803(3) 0.476(3) 0.17(4) Uiso 1 1 d . . .
H7 H 1.107(4) 0.6749(15) 0.4577(12) 0.015(12) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C31A 1.437(6) . ?
O13A H13B 0.8749 . ?
O11A C28A 1.408(5) . ?
O11A C32A 1.442(6) . ?
O10A C6A 1.396(5) . ?
O10A C28A 1.403(6) . ?
O5A C2A 1.384(6) . ?
O5A C22A 1.450(6) . ?
O6A C22A 1.393(5) . ?
O6A C26A 1.442(6) . ?
O3A C4A 1.366(6) . ?
O3A H1A 0.8200 . ?
O2A C3A 1.247(5) . ?
O7A C25A 1.427(6) . ?
O7A H2A 0.8200 . ?
O8A C24A 1.438(5) . ?
O8A H8B 0.8200 . ?
O9A C23A 1.413(6) . ?
O1A C1A 1.373(5) . ?
O1A C8A 1.385(6) . ?
C16A C17A 1.492(7) . ?
C16A C7A 1.502(6) . ?
C16A H16D 0.9700 . ?
C16A H16C 0.9700 . ?
O15A C29A 1.422(5) . ?
O15A H9A 0.8200 . ?
O14A C30A 1.430(5) . ?
O14A H8A 0.85(8) . ?
O12A C33A 1.433(6) . ?
O4 C13 1.377(7) . ?
O4 C21 1.403(8) . ?
O1 C1 1.369(5) . ?
O1 C8 1.382(6) . ?
O10 C6 1.384(5) . ?
O10 C28 1.395(6) . ?
O7 C25 1.440(7) . ?
O7 H7B 0.8200 . ?
O6 C22 1.398(6) . ?
O6 C26 1.435(6) . ?
O5 C2 1.387(5) . ?
O5 C22 1.435(6) . ?
O2 C3 1.257(5) . ?
O11 C28 1.402(5) . ?
O11 C32 1.428(6) . ?
O13 C31 1.409(6) . ?
O13 H7 0.83(4) . ?
O14 C30 1.414(5) . ?
O14 H14B 0.8200 . ?
O15 C29 1.424(5) . ?
O15 H15B 0.8693 . ?
O12 C33 1.421(6) . ?
O12 H6 0.8200 . ?
O3 C4 1.337(6) . ?
O3 H1 0.8200 . ?
O9 C23 1.434(6) . ?
O9 H9B 0.8502 . ?
O8 C24 1.431(6) . ?
O8 H3 0.8200 . ?
C31A C30A 1.515(6) . ?
C31A C32A 1.526(6) . ?
C31A H31A 0.9800 . ?
C32A C33A 1.491(6) . ?
C32A H32A 0.9800 . ?
C28A C29A 1.527(6) . ?
C28A H28A 0.9800 . ?
C6A C7A 1.383(7) . ?
C6A C5A 1.389(6) . ?
C5A C4A 1.385(7) . ?
C5A H5A 0.9300 . ?
C4A C9A 1.396(7) . ?
C9A C8A 1.365(6) . ?
C9A C3A 1.444(7) . ?
C3A C2A 1.429(7) . ?
C2A C1A 1.369(7) . ?
C22A C23A 1.524(6) . ?
C22A H22A 0.9800 . ?
C26A C27A 1.504(7) . ?
C26A C25A 1.543(6) . ?
C26A H26A 0.9800 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C25A C24A 1.496(7) . ?
C25A H25A 0.9800 . ?
C24A C23A 1.522(7) . ?
C24A H24A 0.9800 . ?
C23A H23A 0.9800 . ?
C1A C10A 1.457(7) . ?
C8A C7A 1.378(6) . ?
C17A C18A 1.312(7) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.502(7) . ?
C18A C20A 1.528(7) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A H19D 0.9600 . ?
C10A C11A 1.377(7) . ?
C10A C15A 1.413(7) . ?
C11A C12A 1.369(7) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.364(8) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.365(7) . ?
C13A O4A 1.374(7) . ?
C14A C15A 1.386(7) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
O4A C21A 1.424(8) . ?
C29A C30A 1.508(7) . ?
C29A H29A 0.9800 . ?
C30A H30A 0.9800 . ?
C33A H33D 0.9700 . ?
C33A H33C 0.9700 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C13 C14 1.356(7) . ?
C13 C12 1.361(8) . ?
C12 C11 1.365(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.396(7) . ?
C11 H11 0.9300 . ?
C10 C15 1.393(7) . ?
C10 C1 1.461(7) . ?
C1 C2 1.357(6) . ?
C8 C9 1.378(6) . ?
C8 C7 1.395(6) . ?
C7 C6 1.400(7) . ?
C7 C16 1.502(6) . ?
C6 C5 1.370(6) . ?
C28 C29 1.534(6) . ?
C28 H28 0.9800 . ?
C29 C30 1.500(7) . ?
C29 H29 0.9800 . ?
C30 C31 1.504(6) . ?
C30 H30 0.9800 . ?
C31 C32 1.524(6) . ?
C31 H31 0.9800 . ?
C25 C24 1.504(7) . ?
C25 C26 1.535(7) . ?
C25 H25 0.9800 . ?
C26 C27 1.532(8) . ?
C26 H26 0.9800 . ?
C22 C23 1.531(7) . ?
C22 H22 0.9800 . ?
C2 C3 1.439(7) . ?
C3 C9 1.454(6) . ?
C9 C4 1.407(7) . ?
C14 C15 1.408(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C32 C33 1.501(6) . ?
C32 H32 0.9800 . ?
C33 H33B 0.9700 . ?
C33 H33A 0.9700 . ?
C5 C4 1.382(7) . ?
C5 H5 0.9300 . ?
C16 C17 1.505(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.327(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.507(7) . ?
C18 C20 1.515(8) . ?
C20 H20C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C23 C24 1.479(7) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C21A H21D 0.9600 . ?
C3S C2S 1.481(13) . ?
C3S C4S 1.493(14) . ?
C3S H7S 1.0605 . ?
C3S H6S 0.9701 . ?
C2S C1S 1.531(14) . ?
C2S H5S 0.9700 . ?
C2S H4S 0.9700 . ?
C1S O1S 1.630(15) . ?
C1S H2S 0.9700 . ?
C1S H3S 0.9700 . ?
C4S C5S 1.432(19) . ?
C4S H9S 1.0730 . ?
C4S H8S 0.9700 . ?
C5S H11S 0.9600 . ?
C5S H12S 0.9600 . ?
C5S H10S 0.9600 . ?

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
C31A O13A H13B 109.6 . . ?
C28A O11A C32A 112.3(4) . . ?
C6A O10A C28A 119.4(4) . . ?
C2A O5A C22A 114.5(4) . . ?
C22A O6A C26A 116.4(4) . . ?
C4A O3A H1A 109.5 . . ?
C25A O7A H2A 109.5 . . ?
C24A O8A H8B 109.5 . . ?
C1A O1A C8A 121.2(4) . . ?
C17A C16A C7A 112.2(4) . . ?
C17A C16A H16D 109.2 . . ?
C7A C16A H16D 109.2 . . ?
C17A C16A H16C 109.2 . . ?
C7A C16A H16C 109.2 . . ?
H16D C16A H16C 107.9 . . ?
C29A O15A H9A 109.5 . . ?
C30A O14A H8A 114(5) . . ?
C13 O4 C21 118.7(5) . . ?
C1 O1 C8 120.8(4) . . ?
C6 O10 C28 119.7(4) . . ?
C25 O7 H7B 109.5 . . ?
C22 O6 C26 116.9(4) . . ?
C2 O5 C22 117.0(4) . . ?
C28 O11 C32 113.2(4) . . ?
C31 O13 H7 120(3) . . ?
C30 O14 H14B 109.5 . . ?
C29 O15 H15B 136.5 . . ?
C33 O12 H6 109.5 . . ?
C4 O3 H1 109.5 . . ?
C23 O9 H9B 110.3 . . ?
C24 O8 H3 109.5 . . ?
O13A C31A C30A 110.5(4) . . ?
O13A C31A C32A 109.6(4) . . ?
C30A C31A C32A 109.7(4) . . ?
O13A C31A H31A 109.0 . . ?
C30A C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
O11A C32A C33A 108.4(4) . . ?
O11A C32A C31A 107.4(4) . . ?
C33A C32A C31A 115.8(4) . . ?
O11A C32A H32A 108.4 . . ?
C33A C32A H32A 108.4 . . ?
C31A C32A H32A 108.4 . . ?
O10A C28A O11A 107.5(4) . . ?
O10A C28A C29A 106.5(4) . . ?
O11A C28A C29A 108.1(4) . . ?
O10A C28A H28A 111.5 . . ?
O11A C28A H28A 111.5 . . ?
C29A C28A H28A 111.5 . . ?
C7A C6A C5A 123.7(4) . . ?
C7A C6A O10A 113.9(4) . . ?
C5A C6A O10A 122.3(4) . . ?
C4A C5A C6A 118.6(5) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
O3A C4A C5A 119.9(5) . . ?
O3A C4A C9A 119.9(4) . . ?
C5A C4A C9A 120.2(5) . . ?
C8A C9A C4A 117.2(4) . . ?
C8A C9A C3A 121.0(5) . . ?
C4A C9A C3A 121.8(4) . . ?
O2A C3A C2A 121.8(5) . . ?
O2A C3A C9A 122.1(5) . . ?
C2A C3A C9A 116.1(4) . . ?
C1A C2A O5A 119.0(5) . . ?
C1A C2A C3A 121.4(5) . . ?
O5A C2A C3A 119.6(4) . . ?
O6A C22A O5A 109.4(4) . . ?
O6A C22A C23A 113.7(4) . . ?
O5A C22A C23A 108.4(4) . . ?
O6A C22A H22A 108.4 . . ?
O5A C22A H22A 108.4 . . ?
C23A C22A H22A 108.4 . . ?
O6A C26A C27A 105.7(4) . . ?
O6A C26A C25A 109.7(4) . . ?
C27A C26A C25A 112.6(4) . . ?
O6A C26A H26A 109.6 . . ?
C27A C26A H26A 109.6 . . ?
C25A C26A H26A 109.6 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O7A C25A C24A 113.5(4) . . ?
O7A C25A C26A 109.2(4) . . ?
C24A C25A C26A 109.6(4) . . ?
O7A C25A H25A 108.1 . . ?
C24A C25A H25A 108.1 . . ?
C26A C25A H25A 108.1 . . ?
O8A C24A C25A 113.5(4) . . ?
O8A C24A C23A 108.5(4) . . ?
C25A C24A C23A 110.4(4) . . ?
O8A C24A H24A 108.1 . . ?
C25A C24A H24A 108.1 . . ?
C23A C24A H24A 108.1 . . ?
O9A C23A C24A 111.7(4) . . ?
O9A C23A C22A 106.8(4) . . ?
C24A C23A C22A 110.5(4) . . ?
O9A C23A H23A 109.3 . . ?
C24A C23A H23A 109.3 . . ?
C22A C23A H23A 109.3 . . ?
C2A C1A O1A 120.0(5) . . ?
C2A C1A C10A 131.6(5) . . ?
O1A C1A C10A 108.4(4) . . ?
C9A C8A C7A 126.1(5) . . ?
C9A C8A O1A 120.0(4) . . ?
C7A C8A O1A 113.7(4) . . ?
C8A C7A C6A 114.0(4) . . ?
C8A C7A C16A 121.7(4) . . ?
C6A C7A C16A 124.1(4) . . ?
C18A C17A C16A 128.0(5) . . ?
C18A C17A H17A 116.0 . . ?
C16A C17A H17A 116.0 . . ?
C17A C18A C19A 123.7(5) . . ?
C17A C18A C20A 121.9(5) . . ?
C19A C18A C20A 114.4(5) . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C19A H19D 109.5 . . ?
H19E C19A H19D 109.5 . . ?
H19F C19A H19D 109.5 . . ?
C11A C10A C15A 116.1(5) . . ?
C11A C10A C1A 120.7(5) . . ?
C15A C10A C1A 123.1(4) . . ?
C12A C11A C10A 123.3(5) . . ?
C12A C11A H11A 118.4 . . ?
C10A C11A H11A 118.4 . . ?
C13A C12A C11A 119.4(5) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C14A 120.2(6) . . ?
C12A C13A O4A 125.1(5) . . ?
C14A C13A O4A 114.7(5) . . ?
C13A C14A C15A 120.4(6) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A C10A 120.5(5) . . ?
C14A C15A H15A 119.7 . . ?
C10A C15A H15A 119.7 . . ?
C13A O4A C21A 116.3(5) . . ?
O15A C29A C30A 110.1(4) . . ?
O15A C29A C28A 110.8(4) . . ?
C30A C29A C28A 109.1(4) . . ?
O15A C29A H29A 109.0 . . ?
C30A C29A H29A 109.0 . . ?
C28A C29A H29A 109.0 . . ?
O14A C30A C29A 106.6(4) . . ?
O14A C30A C31A 112.3(4) . . ?
C29A C30A C31A 109.8(4) . . ?
O14A C30A H30A 109.4 . . ?
C29A C30A H30A 109.4 . . ?
C31A C30A H30A 109.4 . . ?
O12A C33A C32A 111.0(4) . . ?
O12A C33A H33D 109.4 . . ?
C32A C33A H33D 109.4 . . ?
O12A C33A H33C 109.4 . . ?
C32A C33A H33C 109.4 . . ?
H33D C33A H33C 108.0 . . ?
O4 C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 O4 122.9(6) . . ?
C12 C13 O4 115.6(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C15 C10 C11 116.3(5) . . ?
C15 C10 C1 122.5(4) . . ?
C11 C10 C1 121.2(5) . . ?
C2 C1 O1 121.3(5) . . ?
C2 C1 C10 127.9(4) . . ?
O1 C1 C10 110.8(4) . . ?
C9 C8 O1 120.3(4) . . ?
C9 C8 C7 124.4(5) . . ?
O1 C8 C7 115.3(4) . . ?
C8 C7 C6 114.2(4) . . ?
C8 C7 C16 123.5(4) . . ?
C6 C7 C16 122.0(4) . . ?
C5 C6 O10 122.9(4) . . ?
C5 C6 C7 124.2(4) . . ?
O10 C6 C7 112.8(4) . . ?
O10 C28 O11 111.3(4) . . ?
O10 C28 C29 107.2(4) . . ?
O11 C28 C29 108.8(4) . . ?
O10 C28 H28 109.8 . . ?
O11 C28 H28 109.8 . . ?
C29 C28 H28 109.8 . . ?
O15 C29 C30 110.8(4) . . ?
O15 C29 C28 111.1(4) . . ?
C30 C29 C28 110.7(4) . . ?
O15 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C28 C29 H29 108.0 . . ?
O14 C30 C29 109.9(4) . . ?
O14 C30 C31 110.7(4) . . ?
C29 C30 C31 110.1(4) . . ?
O14 C30 H30 108.7 . . ?
C29 C30 H30 108.7 . . ?
C31 C30 H30 108.7 . . ?
O13 C31 C30 109.8(4) . . ?
O13 C31 C32 111.5(4) . . ?
C30 C31 C32 111.7(4) . . ?
O13 C31 H31 107.9 . . ?
C30 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
O7 C25 C24 112.9(5) . . ?
O7 C25 C26 108.1(4) . . ?
C24 C25 C26 108.9(4) . . ?
O7 C25 H25 109.0 . . ?
C24 C25 H25 109.0 . . ?
C26 C25 H25 109.0 . . ?
O6 C26 C27 105.4(4) . . ?
O6 C26 C25 111.5(4) . . ?
C27 C26 C25 111.5(4) . . ?
O6 C26 H26 109.4 . . ?
C27 C26 H26 109.4 . . ?
C25 C26 H26 109.4 . . ?
O6 C22 O5 112.8(4) . . ?
O6 C22 C23 112.8(4) . . ?
O5 C22 C23 105.3(4) . . ?
O6 C22 H22 108.6 . . ?
O5 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C1 C2 O5 120.4(4) . . ?
C1 C2 C3 121.2(4) . . ?
O5 C2 C3 118.5(4) . . ?
O2 C3 C2 122.3(4) . . ?
O2 C3 C9 121.9(5) . . ?
C2 C3 C9 115.8(4) . . ?
C8 C9 C4 118.0(4) . . ?
C8 C9 C3 120.6(5) . . ?
C4 C9 C3 121.4(4) . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 C14 122.4(5) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O11 C32 C33 109.3(4) . . ?
O11 C32 C31 109.1(4) . . ?
C33 C32 C31 113.6(4) . . ?
O11 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
O12 C33 C32 109.2(4) . . ?
O12 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
O12 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
H33B C33 H33A 108.3 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O3 C4 C5 119.2(5) . . ?
O3 C4 C9 120.7(4) . . ?
C5 C4 C9 120.1(5) . . ?
C7 C16 C17 111.7(4) . . ?
C7 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C7 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 127.8(5) . . ?
C18 C17 H17 116.1 . . ?
C16 C17 H17 116.1 . . ?
C17 C18 C19 124.9(5) . . ?
C17 C18 C20 120.2(5) . . ?
C19 C18 C20 114.9(5) . . ?
C18 C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C23 C24 110.5(4) . . ?
O9 C23 C22 105.5(4) . . ?
C24 C23 C22 111.1(4) . . ?
O9 C23 H23 109.9 . . ?
C24 C23 H23 109.9 . . ?
C22 C23 H23 109.9 . . ?
O8 C24 C23 112.0(4) . . ?
O8 C24 C25 109.1(4) . . ?
C23 C24 C25 111.3(5) . . ?
O8 C24 H24 108.1 . . ?
C23 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4A C21A H21E 109.5 . . ?
O4A C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O4A C21A H21D 109.5 . . ?
H21E C21A H21D 109.5 . . ?
H21F C21A H21D 109.5 . . ?
C2S C3S C4S 142.2(16) . . ?
C2S C3S H7S 114.0 . . ?
C4S C3S H7S 103.7 . . ?
C2S C3S H6S 103.2 . . ?
C4S C3S H6S 90.8 . . ?
H7S C3S H6S 67.5 . . ?
C3S C2S C1S 122.2(14) . . ?
C3S C2S H5S 106.8 . . ?
C1S C2S H5S 106.8 . . ?
C3S C2S H4S 106.8 . . ?
C1S C2S H4S 106.8 . . ?
H5S C2S H4S 106.6 . . ?
C2S C1S O1S 159.0(15) . . ?
C2S C1S H2S 96.5 . . ?
O1S C1S H2S 96.5 . . ?
C2S C1S H3S 96.5 . . ?
O1S C1S H3S 96.5 . . ?
H2S C1S H3S 103.4 . . ?
C5S C4S C3S 137.4(16) . . ?
C5S C4S H9S 112.9 . . ?
C3S C4S H9S 109.4 . . ?
C5S C4S H8S 97.1 . . ?
C3S C4S H8S 84.1 . . ?
H9S C4S H8S 94.2 . . ?
C4S C5S H11S 109.5 . . ?
C4S C5S H12S 109.5 . . ?
H11S C5S H12S 109.5 . . ?
C4S C5S H10S 109.5 . . ?
H11S C5S H10S 109.5 . . ?
H12S C5S H10S 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
C28A O11A C32A C33A -169.0(4) . . . . ?
C28A O11A C32A C31A 65.2(5) . . . . ?
O13A C31A C32A O11A -179.4(4) . . . . ?
C30A C31A C32A O11A -58.0(5) . . . . ?
O13A C31A C32A C33A 59.3(6) . . . . ?
C30A C31A C32A C33A -179.3(5) . . . . ?
C6A O10A C28A O11A -71.2(5) . . . . ?
C6A O10A C28A C29A 173.1(4) . . . . ?
C32A O11A C28A O10A 179.2(3) . . . . ?
C32A O11A C28A C29A -66.1(5) . . . . ?
C28A O10A C6A C7A -168.6(4) . . . . ?
C28A O10A C6A C5A 13.6(7) . . . . ?
C7A C6A C5A C4A -3.4(8) . . . . ?
O10A C6A C5A C4A 174.1(5) . . . . ?
C6A C5A C4A O3A -179.4(5) . . . . ?
C6A C5A C4A C9A 1.6(8) . . . . ?
O3A C4A C9A C8A -177.1(5) . . . . ?
C5A C4A C9A C8A 1.9(8) . . . . ?
O3A C4A C9A C3A 3.3(8) . . . . ?
C5A C4A C9A C3A -177.8(5) . . . . ?
C8A C9A C3A O2A -177.9(5) . . . . ?
C4A C9A C3A O2A 1.7(9) . . . . ?
C8A C9A C3A C2A 2.6(8) . . . . ?
C4A C9A C3A C2A -177.7(5) . . . . ?
C22A O5A C2A C1A 124.0(5) . . . . ?
C22A O5A C2A C3A -57.1(6) . . . . ?
O2A C3A C2A C1A 179.7(6) . . . . ?
C9A C3A C2A C1A -0.8(8) . . . . ?
O2A C3A C2A O5A 0.9(8) . . . . ?
C9A C3A C2A O5A -179.6(5) . . . . ?
C26A O6A C22A O5A -69.5(4) . . . . ?
C26A O6A C22A C23A 51.9(6) . . . . ?
C2A O5A C22A O6A -108.9(4) . . . . ?
C2A O5A C22A C23A 126.6(4) . . . . ?
C22A O6A C26A C27A -176.5(4) . . . . ?
C22A O6A C26A C25A -54.8(5) . . . . ?
O6A C26A C25A O7A -178.5(4) . . . . ?
C27A C26A C25A O7A -61.0(6) . . . . ?
O6A C26A C25A C24A 56.6(6) . . . . ?
C27A C26A C25A C24A 174.1(5) . . . . ?
O7A C25A C24A O8A 58.0(6) . . . . ?
C26A C25A C24A O8A -179.5(4) . . . . ?
O7A C25A C24A C23A -179.9(4) . . . . ?
C26A C25A C24A C23A -57.4(5) . . . . ?
O8A C24A C23A O9A 59.3(5) . . . . ?
C25A C24A C23A O9A -65.7(5) . . . . ?
O8A C24A C23A C22A 178.1(4) . . . . ?
C25A C24A C23A C22A 53.0(5) . . . . ?
O6A C22A C23A O9A 72.4(5) . . . . ?
O5A C22A C23A O9A -165.6(4) . . . . ?
O6A C22A C23A C24A -49.3(6) . . . . ?
O5A C22A C23A C24A 72.7(5) . . . . ?
O5A C2A C1A O1A 175.6(4) . . . . ?
C3A C2A C1A O1A -3.3(8) . . . . ?
O5A C2A C1A C10A -4.8(9) . . . . ?
C3A C2A C1A C10A 176.4(6) . . . . ?
C8A O1A C1A C2A 5.7(8) . . . . ?
C8A O1A C1A C10A -174.0(4) . . . . ?
C4A C9A C8A C7A -4.2(9) . . . . ?
C3A C9A C8A C7A 175.5(5) . . . . ?
C4A C9A C8A O1A 180.0(5) . . . . ?
C3A C9A C8A O1A -0.4(8) . . . . ?
C1A O1A C8A C9A -3.9(7) . . . . ?
C1A O1A C8A C7A 179.7(5) . . . . ?
C9A C8A C7A C6A 2.6(8) . . . . ?
O1A C8A C7A C6A 178.7(4) . . . . ?
C9A C8A C7A C16A 177.2(5) . . . . ?
O1A C8A C7A C16A -6.7(7) . . . . ?
C5A C6A C7A C8A 1.4(8) . . . . ?
O10A C6A C7A C8A -176.3(5) . . . . ?
C5A C6A C7A C16A -173.2(5) . . . . ?
O10A C6A C7A C16A 9.1(7) . . . . ?
C17A C16A C7A C8A -79.3(6) . . . . ?
C17A C16A C7A C6A 94.8(6) . . . . ?
C7A C16A C17A C18A -133.5(6) . . . . ?
C16A C17A C18A C19A -2.1(9) . . . . ?
C16A C17A C18A C20A 179.5(5) . . . . ?
C2A C1A C10A C11A -155.7(6) . . . . ?
O1A C1A C10A C11A 24.0(7) . . . . ?
C2A C1A C10A C15A 27.9(10) . . . . ?
O1A C1A C10A C15A -152.5(5) . . . . ?
C15A C10A C11A C12A -1.8(8) . . . . ?
C1A C10A C11A C12A -178.5(5) . . . . ?
C10A C11A C12A C13A 2.1(9) . . . . ?
C11A C12A C13A C14A -2.0(9) . . . . ?
C11A C12A C13A O4A 178.2(6) . . . . ?
C12A C13A C14A C15A 1.9(9) . . . . ?
O4A C13A C14A C15A -178.4(5) . . . . ?
C13A C14A C15A C10A -1.7(9) . . . . ?
C11A C10A C15A C14A 1.6(8) . . . . ?
C1A C10A C15A C14A 178.2(5) . . . . ?
C12A C13A O4A C21A -0.3(9) . . . . ?
C14A C13A O4A C21A 180.0(6) . . . . ?
O10A C28A C29A O15A -63.7(5) . . . . ?
O11A C28A C29A O15A -179.0(4) . . . . ?
O10A C28A C29A C30A 175.0(4) . . . . ?
O11A C28A C29A C30A 59.7(5) . . . . ?
O15A C29A C30A O14A 60.7(5) . . . . ?
C28A C29A C30A O14A -177.5(4) . . . . ?
O15A C29A C30A C31A -177.4(4) . . . . ?
C28A C29A C30A C31A -55.7(5) . . . . ?
O13A C31A C30A O14A -65.1(5) . . . . ?
C32A C31A C30A O14A 174.0(4) . . . . ?
O13A C31A C30A C29A 176.5(4) . . . . ?
C32A C31A C30A C29A 55.6(5) . . . . ?
O11A C32A C33A O12A -56.6(5) . . . . ?
C31A C32A C33A O12A 64.1(6) . . . . ?
C21 O4 C13 C14 -5.0(9) . . . . ?
C21 O4 C13 C12 178.2(6) . . . . ?
C14 C13 C12 C11 3.6(9) . . . . ?
O4 C13 C12 C11 -179.5(6) . . . . ?
C13 C12 C11 C10 -1.3(9) . . . . ?
C12 C11 C10 C15 -0.7(8) . . . . ?
C12 C11 C10 C1 179.4(5) . . . . ?
C8 O1 C1 C2 3.9(7) . . . . ?
C8 O1 C1 C10 -176.8(4) . . . . ?
C15 C10 C1 C2 27.4(9) . . . . ?
C11 C10 C1 C2 -152.7(6) . . . . ?
C15 C10 C1 O1 -151.7(5) . . . . ?
C11 C10 C1 O1 28.1(7) . . . . ?
C1 O1 C8 C9 -2.1(7) . . . . ?
C1 O1 C8 C7 -179.6(5) . . . . ?
C9 C8 C7 C6 2.1(8) . . . . ?
O1 C8 C7 C6 179.5(4) . . . . ?
C9 C8 C7 C16 176.2(5) . . . . ?
O1 C8 C7 C16 -6.4(8) . . . . ?
C28 O10 C6 C5 16.7(7) . . . . ?
C28 O10 C6 C7 -164.1(4) . . . . ?
C8 C7 C6 C5 1.2(8) . . . . ?
C16 C7 C6 C5 -173.0(5) . . . . ?
C8 C7 C6 O10 -177.9(4) . . . . ?
C16 C7 C6 O10 7.9(7) . . . . ?
C6 O10 C28 O11 -76.7(5) . . . . ?
C6 O10 C28 C29 164.4(4) . . . . ?
C32 O11 C28 O10 178.6(3) . . . . ?
C32 O11 C28 C29 -63.5(5) . . . . ?
O10 C28 C29 O15 -58.2(5) . . . . ?
O11 C28 C29 O15 -178.6(4) . . . . ?
O10 C28 C29 C30 178.2(4) . . . . ?
O11 C28 C29 C30 57.8(5) . . . . ?
O15 C29 C30 O14 61.5(5) . . . . ?
C28 C29 C30 O14 -174.8(4) . . . . ?
O15 C29 C30 C31 -176.3(4) . . . . ?
C28 C29 C30 C31 -52.5(5) . . . . ?
O14 C30 C31 O13 -62.5(5) . . . . ?
C29 C30 C31 O13 175.7(4) . . . . ?
O14 C30 C31 C32 173.2(4) . . . . ?
C29 C30 C31 C32 51.4(5) . . . . ?
C22 O6 C26 C27 -173.3(4) . . . . ?
C22 O6 C26 C25 -52.1(6) . . . . ?
O7 C25 C26 O6 176.6(4) . . . . ?
C24 C25 C26 O6 53.6(6) . . . . ?
O7 C25 C26 C27 -65.9(6) . . . . ?
C24 C25 C26 C27 171.2(5) . . . . ?
C26 O6 C22 O5 -69.6(5) . . . . ?
C26 O6 C22 C23 49.6(5) . . . . ?
C2 O5 C22 O6 -83.7(5) . . . . ?
C2 O5 C22 C23 152.8(4) . . . . ?
O1 C1 C2 O5 177.6(4) . . . . ?
C10 C1 C2 O5 -1.5(9) . . . . ?
O1 C1 C2 C3 -3.0(8) . . . . ?
C10 C1 C2 C3 177.9(5) . . . . ?
C22 O5 C2 C1 122.6(5) . . . . ?
C22 O5 C2 C3 -56.8(6) . . . . ?
C1 C2 C3 O2 179.4(5) . . . . ?
O5 C2 C3 O2 -1.1(8) . . . . ?
C1 C2 C3 C9 0.4(8) . . . . ?
O5 C2 C3 C9 179.8(5) . . . . ?
O1 C8 C9 C4 178.3(5) . . . . ?
C7 C8 C9 C4 -4.5(8) . . . . ?
O1 C8 C9 C3 -0.5(8) . . . . ?
C7 C8 C9 C3 176.8(5) . . . . ?
O2 C3 C9 C8 -177.7(5) . . . . ?
C2 C3 C9 C8 1.3(8) . . . . ?
O2 C3 C9 C4 3.6(8) . . . . ?
C2 C3 C9 C4 -177.4(5) . . . . ?
C12 C13 C14 C15 -3.6(9) . . . . ?
O4 C13 C14 C15 179.7(5) . . . . ?
C11 C10 C15 C14 0.6(8) . . . . ?
C1 C10 C15 C14 -179.5(5) . . . . ?
C13 C14 C15 C10 1.5(8) . . . . ?
C28 O11 C32 C33 -173.3(4) . . . . ?
C28 O11 C32 C31 61.9(5) . . . . ?
O13 C31 C32 O11 -177.7(4) . . . . ?
C30 C31 C32 O11 -54.5(5) . . . . ?
O13 C31 C32 C33 60.1(6) . . . . ?
C30 C31 C32 C33 -176.7(4) . . . . ?
O11 C32 C33 O12 -64.0(5) . . . . ?
C31 C32 C33 O12 58.1(6) . . . . ?
O10 C6 C5 C4 177.1(5) . . . . ?
C7 C6 C5 C4 -1.9(8) . . . . ?
C6 C5 C4 O3 -178.6(5) . . . . ?
C6 C5 C4 C9 -0.6(8) . . . . ?
C8 C9 C4 O3 -178.4(5) . . . . ?
C3 C9 C4 O3 0.3(8) . . . . ?
C8 C9 C4 C5 3.6(8) . . . . ?
C3 C9 C4 C5 -177.7(5) . . . . ?
C8 C7 C16 C17 -94.7(6) . . . . ?
C6 C7 C16 C17 79.0(6) . . . . ?
C7 C16 C17 C18 -142.3(6) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C16 C17 C18 C20 -178.0(5) . . . . ?
O6 C22 C23 O9 70.0(5) . . . . ?
O5 C22 C23 O9 -166.6(4) . . . . ?
O6 C22 C23 C24 -49.7(6) . . . . ?
O5 C22 C23 C24 73.7(5) . . . . ?
O9 C23 C24 O8 60.4(5) . . . . ?
C22 C23 C24 O8 177.1(4) . . . . ?
O9 C23 C24 C25 -62.0(5) . . . . ?
C22 C23 C24 C25 54.7(5) . . . . ?
O7 C25 C24 O8 59.2(6) . . . . ?
C26 C25 C24 O8 179.2(4) . . . . ?
O7 C25 C24 C23 -176.7(4) . . . . ?
C26 C25 C24 C23 -56.7(6) . . . . ?
C4S C3S C2S C1S 165(2) . . . . ?
C3S C2S C1S O1S 80(5) . . . . ?
C2S C3S C4S C5S -65(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.86
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_mo_2014531_0m
_database_code_depnum_ccdc_archive 'CCDC 1409996'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2015-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Icariin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H91 O31'
_chemical_formula_weight         1440.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.8881(13)
_cell_length_b                   22.984(3)
_cell_length_c                   31.311(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7115.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29303
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         24.92
_reflns_number_total             12114
_reflns_number_gt                7300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.7306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(12)

_refine_ls_number_reflns         12114
_refine_ls_number_parameters     938
_refine_ls_number_restraints     1400
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.003
_chemical_absolute_configuration ad
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.7302(4) 0.54987(15) 0.03414(11) 0.0425(10) Uani 1 1 d . . .
H4 H 0.7884 0.5656 0.0488 0.064 Uiso 1 1 calc R . .
O6 O 0.4610(4) 0.46293(13) 0.08461(10) 0.0369(9) Uani 1 1 d . . .
O5 O 0.5608(4) 0.44907(14) 0.15126(10) 0.0378(9) Uani 1 1 d . . .
O1 O 0.4913(4) 0.31881(13) 0.21197(10) 0.0392(10) Uani 1 1 d . . .
O10 O 0.2470(4) 0.27403(13) 0.33400(10) 0.0351(9) Uani 1 1 d . . .
O11 O 0.1932(4) 0.32999(13) 0.39129(10) 0.0328(9) Uani 1 1 d . . .
O2 O 0.3705(5) 0.48677(14) 0.21123(12) 0.0534(12) Uani 1 1 d . . .
O3 O 0.2020(5) 0.46324(14) 0.27261(12) 0.0568(13) Uani 1 1 d . . .
H1 H 0.2340 0.4826 0.2531 0.085 Uiso 1 1 calc R . .
O12 O 0.2758(5) 0.39380(15) 0.46010(12) 0.0534(11) Uani 1 1 d U . .
O13 O -0.0207(4) 0.30561(14) 0.48520(10) 0.0438(10) Uani 1 1 d . . .
H7 H -0.0296 0.2773 0.5009 0.066 Uiso 1 1 calc R . .
H12B H 0.2966 0.4263 0.4722 0.066 Uiso 1 1 d R . .
O14 O 0.0274(5) 0.18821(14) 0.45122(12) 0.0514(12) Uani 1 1 d . . .
O15 O 0.0859(4) 0.18357(13) 0.36462(10) 0.0446(10) Uani 1 1 d . . .
O4 O 0.8840(6) 0.2264(2) 0.07455(16) 0.0890(19) Uani 1 1 d . . .
O9 O 0.3914(4) 0.57992(13) 0.11544(11) 0.0352(9) Uani 1 1 d . . .
O8 O 0.6678(4) 0.61923(13) 0.10782(11) 0.0423(10) Uani 1 1 d . . .
H3 H 0.6149 0.6366 0.1234 0.063 Uiso 1 1 calc R . .
H15C H 0.1400 0.1544 0.3625 0.063 Uiso 1 1 d R . .
O12A O 0.7766(5) 0.37657(16) 0.46778(12) 0.0570(12) Uani 1 1 d . . .
H6A H 0.8036 0.4031 0.4831 0.086 Uiso 1 1 calc R . .
O11A O 0.7338(4) 0.33293(13) 0.38375(10) 0.0355(9) Uani 1 1 d . . .
O10A O 0.7986(4) 0.28087(13) 0.32497(10) 0.0380(9) Uani 1 1 d . . .
O1A O 1.0340(4) 0.32021(12) 0.19938(10) 0.0346(9) Uani 1 1 d . . .
O5A O 1.0912(4) 0.44873(14) 0.13432(10) 0.0356(9) Uani 1 1 d . . .
O6A O 0.9354(4) 0.44863(14) 0.07783(11) 0.0411(10) Uani 1 1 d . . .
O7A O 1.1842(5) 0.47033(19) -0.00688(13) 0.0679(13) Uani 1 1 d . . .
H7B H 1.1442 0.4528 -0.0259 0.102 Uiso 1 1 calc R . .
O13A O 0.4671(4) 0.30788(17) 0.46356(11) 0.0415(9) Uani 1 1 d D . .
O14A O 0.5165(5) 0.19375(14) 0.42928(10) 0.0467(11) Uani 1 1 d . . .
H8A H 0.5684 0.1681 0.4214 0.070 Uiso 1 1 calc R . .
O15A O 0.6194(4) 0.19188(13) 0.34559(10) 0.0384(9) Uani 1 1 d . . .
O3A O 0.7839(7) 0.47221(15) 0.26698(14) 0.093(2) Uani 1 1 d . . .
H1A H 0.8122 0.4903 0.2463 0.140 Uiso 1 1 calc R . .
H15B H 0.6299 0.1558 0.3397 0.140 Uiso 1 1 d R . .
O2A O 0.9269(5) 0.49065(14) 0.20026(11) 0.0555(13) Uani 1 1 d . . .
O4A O 1.4010(6) 0.22643(19) 0.05439(15) 0.0810(17) Uani 1 1 d . . .
O9A O 0.9597(4) 0.57282(14) 0.07917(12) 0.0449(10) Uani 1 1 d . . .
H2A H 0.9076 0.5806 0.0987 0.067 Uiso 1 1 calc R . .
O8A O 1.2241(4) 0.57270(16) 0.04342(12) 0.0526(11) Uani 1 1 d . . .
O1S O 0.5662(6) -0.0135(2) 0.08186(15) 0.0838(16) Uani 1 1 d . . .
H8B H 1.1596 0.5980 0.0472 0.126 Uiso 1 1 d R . .
C24 C 0.6124(6) 0.5392(2) 0.05963(15) 0.0328(11) Uani 1 1 d U . .
H24 H 0.5357 0.5599 0.0469 0.039 Uiso 1 1 calc R . .
C23 C 0.5822(6) 0.4748(2) 0.05936(15) 0.0340(12) Uani 1 1 d U . .
H23 H 0.6591 0.4533 0.0712 0.041 Uiso 1 1 calc R . .
C22 C 0.4626(6) 0.4830(2) 0.12664(15) 0.0347(11) Uani 1 1 d U . .
H22 H 0.3725 0.4783 0.1392 0.042 Uiso 1 1 calc R . .
C2 C 0.5032(6) 0.4113(2) 0.18066(15) 0.0362(11) Uani 1 1 d U . .
C1 C 0.5403(6) 0.3548(2) 0.18120(15) 0.0352(10) Uani 1 1 d U . .
C8 C 0.4006(6) 0.3365(2) 0.24198(15) 0.0365(11) Uani 1 1 d U . .
C7 C 0.3642(6) 0.2956(2) 0.27193(14) 0.0328(10) Uani 1 1 d U . .
C6 C 0.2729(6) 0.3141(2) 0.30252(15) 0.0341(11) Uani 1 1 d U . .
C28 C 0.1483(6) 0.2845(2) 0.36464(15) 0.0321(11) Uani 1 1 d U . .
H28 H 0.0622 0.2947 0.3511 0.038 Uiso 1 1 calc R . .
C29 C 0.0955(6) 0.3445(2) 0.42360(15) 0.0321(11) Uani 1 1 d U . .
H29 H 0.0087 0.3520 0.4096 0.039 Uiso 1 1 calc R . .
C33 C 0.1416(6) 0.3998(2) 0.44478(17) 0.0395(13) Uani 1 1 d U . .
H33B H 0.1375 0.4316 0.4244 0.047 Uiso 1 1 calc R . .
H33A H 0.0817 0.4089 0.4684 0.047 Uiso 1 1 calc R . .
C3 C 0.4074(6) 0.4351(2) 0.21123(16) 0.0384(11) Uani 1 1 d U . .
C9 C 0.3566(6) 0.3940(2) 0.24148(15) 0.0353(11) Uani 1 1 d U . .
C4 C 0.2564(7) 0.4093(2) 0.27201(16) 0.0415(12) Uani 1 1 d U . .
C5 C 0.2146(6) 0.3693(2) 0.30298(15) 0.0381(12) Uani 1 1 d U . .
H5 H 0.1498 0.3793 0.3233 0.046 Uiso 1 1 calc R . .
C30 C 0.0785(6) 0.2927(2) 0.45266(14) 0.0315(11) Uani 1 1 d U . .
H30 H 0.1653 0.2842 0.4664 0.038 Uiso 1 1 calc R . .
C31 C 0.0348(6) 0.23992(19) 0.42671(14) 0.0311(11) Uani 1 1 d U . .
H31 H -0.0545 0.2477 0.4144 0.037 Uiso 1 1 calc R . .
C32 C 0.1336(6) 0.22959(18) 0.39089(14) 0.0275(10) Uani 1 1 d U . .
H32 H 0.2217 0.2189 0.4029 0.033 Uiso 1 1 calc R . .
C10 C 0.6299(6) 0.3217(2) 0.15266(15) 0.0369(11) Uani 1 1 d U . .
C15 C 0.7322(6) 0.3471(2) 0.12870(16) 0.0430(11) Uani 1 1 d U . .
H15 H 0.7436 0.3872 0.1298 0.052 Uiso 1 1 calc R . .
C14 C 0.8173(7) 0.3148(2) 0.10334(18) 0.0509(12) Uani 1 1 d U . .
H14 H 0.8867 0.3327 0.0881 0.061 Uiso 1 1 calc R . .
C13 C 0.7977(8) 0.2546(2) 0.10082(19) 0.0550(14) Uani 1 1 d U . .
C12 C 0.6968(7) 0.2288(3) 0.12434(19) 0.0555(14) Uani 1 1 d U . .
H12 H 0.6843 0.1887 0.1230 0.067 Uiso 1 1 calc R . .
C11 C 0.6145(7) 0.2622(2) 0.14982(17) 0.0462(13) Uani 1 1 d U . .
H11 H 0.5465 0.2443 0.1656 0.055 Uiso 1 1 calc R . .
C16 C 0.4128(6) 0.2332(2) 0.26819(15) 0.0361(12) Uani 1 1 d U . .
H16B H 0.5070 0.2329 0.2596 0.043 Uiso 1 1 calc R . .
H16A H 0.4060 0.2143 0.2958 0.043 Uiso 1 1 calc R . .
C17 C 0.3307(6) 0.2002(2) 0.23617(15) 0.0388(12) Uani 1 1 d U . .
H17 H 0.3179 0.2184 0.2099 0.047 Uiso 1 1 calc R . .
C18 C 0.2738(7) 0.1482(2) 0.24055(16) 0.0440(13) Uani 1 1 d U . .
C19 C 0.2847(8) 0.1120(3) 0.27987(19) 0.0646(19) Uani 1 1 d U . .
H19B H 0.3417 0.0791 0.2743 0.097 Uiso 1 1 calc R . .
H19C H 0.1964 0.0988 0.2881 0.097 Uiso 1 1 calc R . .
H19A H 0.3231 0.1348 0.3025 0.097 Uiso 1 1 calc R . .
C20 C 0.1900(9) 0.1216(3) 0.20614(19) 0.067(2) Uani 1 1 d U . .
H20D H 0.1023 0.1121 0.2173 0.101 Uiso 1 1 calc R . .
H20E H 0.2333 0.0869 0.1960 0.101 Uiso 1 1 calc R . .
H20C H 0.1804 0.1487 0.1830 0.101 Uiso 1 1 calc R . .
C26 C 0.5066(5) 0.54628(19) 0.13060(15) 0.0315(11) Uani 1 1 d U . .
H26 H 0.5235 0.5555 0.1607 0.038 Uiso 1 1 calc R . .
C25 C 0.6293(6) 0.5594(2) 0.10515(16) 0.0333(12) Uani 1 1 d U . .
H25 H 0.7034 0.5366 0.1175 0.040 Uiso 1 1 calc R . .
C27 C 0.5494(7) 0.4519(3) 0.01513(17) 0.0580(17) Uani 1 1 d U . .
H27A H 0.5454 0.4102 0.0159 0.087 Uiso 1 1 calc R . .
H27B H 0.6184 0.4640 -0.0045 0.087 Uiso 1 1 calc R . .
H27C H 0.4636 0.4671 0.0061 0.087 Uiso 1 1 calc R . .
C33A C 0.6754(6) 0.3978(2) 0.44009(16) 0.0394(13) Uani 1 1 d U . .
H33D H 0.7114 0.4292 0.4228 0.047 Uiso 1 1 calc R . .
H33C H 0.6001 0.4128 0.4566 0.047 Uiso 1 1 calc R . .
C29A C 0.6280(6) 0.3489(2) 0.41179(15) 0.0332(11) Uani 1 1 d U . .
H29A H 0.5520 0.3630 0.3946 0.040 Uiso 1 1 calc R . .
C28A C 0.6888(6) 0.2924(2) 0.35317(15) 0.0330(11) Uani 1 1 d U . .
H28A H 0.6098 0.3070 0.3376 0.040 Uiso 1 1 calc R . .
C6A C 0.8316(6) 0.3210(2) 0.29371(15) 0.0357(11) Uani 1 1 d U . .
C7A C 0.9132(6) 0.2995(2) 0.26174(15) 0.0335(10) Uani 1 1 d U . .
C8A C 0.9511(6) 0.3399(2) 0.23072(14) 0.0345(10) Uani 1 1 d U . .
C1A C 1.0791(6) 0.3564(2) 0.16726(16) 0.0387(11) Uani 1 1 d U . .
C2A C 1.0429(6) 0.4126(2) 0.16628(15) 0.0341(10) Uani 1 1 d U . .
C22A C 0.9913(6) 0.4813(2) 0.11053(15) 0.0342(11) Uani 1 1 d U . .
H57 H 0.9190 0.4933 0.1301 0.041 Uiso 1 1 calc R . .
C23A C 1.0237(7) 0.4349(2) 0.04233(16) 0.0426(12) Uani 1 1 d U . .
H23A H 1.0930 0.4072 0.0517 0.051 Uiso 1 1 calc R . .
C24A C 1.0909(6) 0.4886(2) 0.02428(16) 0.0399(12) Uani 1 1 d U . .
H24A H 1.0227 0.5139 0.0112 0.048 Uiso 1 1 calc R . .
C27A C 0.9268(8) 0.4048(3) 0.01013(19) 0.071(2) Uani 1 1 d U . .
H27D H 0.8802 0.3735 0.0241 0.106 Uiso 1 1 calc R . .
H27E H 0.9782 0.3897 -0.0134 0.106 Uiso 1 1 calc R . .
H27F H 0.8622 0.4326 -0.0002 0.106 Uiso 1 1 calc R . .
C30A C 0.5808(6) 0.29495(19) 0.43662(14) 0.0304(11) Uani 1 1 d U . .
H30A H 0.6556 0.2817 0.4547 0.036 Uiso 1 1 calc R . .
C31A C 0.5434(6) 0.24562(19) 0.40622(14) 0.0315(12) Uani 1 1 d U . .
H31A H 0.4624 0.2567 0.3902 0.038 Uiso 1 1 calc R . .
C32A C 0.6577(6) 0.23498(19) 0.37532(14) 0.0298(11) Uani 1 1 d U . .
H32A H 0.7377 0.2219 0.3911 0.036 Uiso 1 1 calc R . .
C5A C 0.7870(7) 0.3782(2) 0.29606(17) 0.0440(12) Uani 1 1 d U . .
H5A H 0.7331 0.3905 0.3186 0.053 Uiso 1 1 calc R . .
C4A C 0.8244(7) 0.4162(2) 0.26430(16) 0.0446(12) Uani 1 1 d U . .
C9A C 0.9100(6) 0.3982(2) 0.23149(15) 0.0359(11) Uani 1 1 d U . .
C3A C 0.9585(6) 0.4378(2) 0.19957(15) 0.0385(11) Uani 1 1 d U . .
C16A C 0.9490(6) 0.2362(2) 0.25938(16) 0.0358(12) Uani 1 1 d U . .
H16D H 1.0247 0.2313 0.2400 0.043 Uiso 1 1 calc R . .
H16C H 0.9774 0.2230 0.2874 0.043 Uiso 1 1 calc R . .
C17A C 0.8344(7) 0.1997(2) 0.24458(18) 0.0470(13) Uani 1 1 d U . .
H17A H 0.7829 0.2157 0.2227 0.056 Uiso 1 1 calc R . .
C18A C 0.7951(7) 0.1485(2) 0.25766(18) 0.0460(14) Uani 1 1 d U . .
C19A C 0.8669(8) 0.1137(2) 0.2914(2) 0.0616(18) Uani 1 1 d U . .
H19D H 0.9287 0.1384 0.3065 0.092 Uiso 1 1 calc R . .
H19E H 0.9161 0.0825 0.2781 0.092 Uiso 1 1 calc R . .
H19F H 0.8019 0.0979 0.3110 0.092 Uiso 1 1 calc R . .
C10A C 1.1632(6) 0.3237(2) 0.13736(16) 0.0394(11) Uani 1 1 d U . .
C11A C 1.1525(7) 0.2640(2) 0.13409(18) 0.0510(12) Uani 1 1 d U . .
H11A H 1.0903 0.2441 0.1509 0.061 Uiso 1 1 calc R . .
C12A C 1.2325(8) 0.2339(2) 0.10625(19) 0.0575(14) Uani 1 1 d U . .
H12A H 1.2240 0.1936 0.1045 0.069 Uiso 1 1 calc R . .
C13A C 1.3272(7) 0.2622(2) 0.08021(18) 0.0513(14) Uani 1 1 d U . .
C21A C 1.4975(10) 0.2525(3) 0.0269(2) 0.088(3) Uani 1 1 d U . .
H21F H 1.4544 0.2822 0.0102 0.131 Uiso 1 1 calc R . .
H21D H 1.5347 0.2235 0.0082 0.131 Uiso 1 1 calc R . .
H21E H 1.5687 0.2695 0.0436 0.131 Uiso 1 1 calc R . .
C14A C 1.3382(7) 0.3202(2) 0.08304(17) 0.0465(13) Uani 1 1 d U . .
H14A H 1.3998 0.3397 0.0658 0.056 Uiso 1 1 calc R . .
C15A C 1.2593(7) 0.3511(2) 0.11123(17) 0.0437(12) Uani 1 1 d U . .
H15A H 1.2699 0.3912 0.1130 0.052 Uiso 1 1 calc R . .
C26A C 1.0651(5) 0.5355(2) 0.09472(15) 0.0322(11) Uani 1 1 d U . .
H26A H 1.1131 0.5542 0.1184 0.039 Uiso 1 1 calc R . .
C25A C 1.1626(6) 0.5208(2) 0.05932(15) 0.0357(12) Uani 1 1 d U . .
H25A H 1.2336 0.4956 0.0709 0.043 Uiso 1 1 calc R . .
C21 C 0.8800(11) 0.1650(4) 0.0740(3) 0.118(3) Uani 1 1 d U . .
H21A H 0.8883 0.1505 0.1027 0.176 Uiso 1 1 calc R . .
H21B H 0.9534 0.1504 0.0570 0.176 Uiso 1 1 calc R . .
H21C H 0.7957 0.1522 0.0621 0.176 Uiso 1 1 calc R . .
C20A C 0.6699(8) 0.1185(3) 0.2393(2) 0.072(2) Uani 1 1 d U . .
H20F H 0.6297 0.1429 0.2179 0.107 Uiso 1 1 calc R . .
H2A2 H 0.6058 0.1116 0.2618 0.107 Uiso 1 1 calc R . .
H2A3 H 0.6957 0.0820 0.2267 0.107 Uiso 1 1 calc R . .
C2S C 0.5689(11) 0.0166(3) 0.1220(2) 0.093(2) Uani 1 1 d U . .
C1S C 0.7273(13) 0.0315(5) 0.1308(3) 0.145(4) Uani 1 1 d U . .
H1S1 H 0.7718 -0.0023 0.1420 0.218 Uiso 1 1 calc R . .
H1S2 H 0.7337 0.0628 0.1510 0.218 Uiso 1 1 calc R . .
H1S3 H 0.7698 0.0429 0.1045 0.218 Uiso 1 1 calc R . .
C5S C 0.5134(12) -0.0206(4) 0.1565(3) 0.118(3) Uani 1 1 d U . .
H5S1 H 0.4221 -0.0313 0.1497 0.178 Uiso 1 1 calc R . .
H5S2 H 0.5145 0.0005 0.1830 0.178 Uiso 1 1 calc R . .
H5S3 H 0.5676 -0.0551 0.1593 0.178 Uiso 1 1 calc R . .
C3S C 0.4949(13) 0.0729(4) 0.1161(3) 0.124(3) Uani 1 1 d U . .
H3S1 H 0.5413 0.0962 0.0948 0.149 Uiso 1 1 calc R . .
H3S2 H 0.4951 0.0944 0.1427 0.149 Uiso 1 1 calc R . .
C4S C 0.3458(13) 0.0624(4) 0.1015(3) 0.140(4) Uani 1 1 d U . .
H4S1 H 0.3448 0.0360 0.0777 0.211 Uiso 1 1 calc R . .
H4S2 H 0.3059 0.0987 0.0931 0.211 Uiso 1 1 calc R . .
H4S3 H 0.2951 0.0460 0.1247 0.211 Uiso 1 1 calc R . .
H8 H -0.008(11) 0.193(4) 0.480(3) 0.15(4) Uiso 1 1 d . . .
H7A H 0.424(9) 0.336(3) 0.455(3) 0.14(4) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C24 1.433(6) . ?
O7 H4 0.8200 . ?
O6 C22 1.394(5) . ?
O6 C23 1.461(6) . ?
O5 C2 1.388(6) . ?
O5 C22 1.465(6) . ?
O1 C8 1.361(6) . ?
O1 C1 1.360(5) . ?
O10 C6 1.373(5) . ?
O10 C28 1.390(6) . ?
O11 C28 1.409(6) . ?
O11 C29 1.438(6) . ?
O2 C3 1.243(6) . ?
O3 C4 1.351(6) . ?
O3 H1 0.8200 . ?
O12 C33 1.418(7) . ?
O12 H12B 0.8611 . ?
O13 C30 1.445(6) . ?
O13 H7 0.8200 . ?
O14 C31 1.417(6) . ?
O14 H8 0.98(9) . ?
O15 C32 1.421(5) . ?
O15 H15C 0.8608 . ?
O4 C13 1.351(7) . ?
O4 C21 1.412(9) . ?
O9 C26 1.456(6) . ?
O8 C25 1.429(5) . ?
O8 H3 0.8200 . ?
O12A C33A 1.411(7) . ?
O12A H6A 0.8200 . ?
O11A C28A 1.408(6) . ?
O11A C29A 1.414(6) . ?
O10A C6A 1.384(6) . ?
O10A C28A 1.424(6) . ?
O1A C8A 1.357(6) . ?
O1A C1A 1.379(6) . ?
O5A C2A 1.385(5) . ?
O5A C22A 1.446(6) . ?
O6A C22A 1.385(6) . ?
O6A C23A 1.449(7) . ?
O7A C24A 1.407(7) . ?
O7A H7B 0.8200 . ?
O13A C30A 1.437(6) . ?
O13A H7A 0.82(2) . ?
O14A C31A 1.419(5) . ?
O14A H8A 0.8200 . ?
O15A C32A 1.411(5) . ?
O15A H15B 0.8557 . ?
O3A C4A 1.351(6) . ?
O3A H1A 0.8200 . ?
O2A C3A 1.254(6) . ?
O4A C13A 1.364(7) . ?
O4A C21A 1.418(8) . ?
O9A C26A 1.435(6) . ?
O9A H2A 0.8200 . ?
O8A C25A 1.428(6) . ?
O8A H8B 0.8711 . ?
O1S C2S 1.433(8) . ?
C24 C25 1.508(7) . ?
C24 C23 1.512(7) . ?
C24 H24 0.9800 . ?
C23 C27 1.517(7) . ?
C23 H23 0.9800 . ?
C22 C26 1.523(6) . ?
C22 H22 0.9800 . ?
C2 C1 1.349(7) . ?
C2 C3 1.453(8) . ?
C1 C10 1.471(7) . ?
C8 C7 1.376(7) . ?
C8 C9 1.391(7) . ?
C7 C6 1.383(7) . ?
C7 C16 1.516(7) . ?
C6 C5 1.394(7) . ?
C28 C32 1.513(6) . ?
C28 H28 0.9800 . ?
C29 C33 1.505(7) . ?
C29 C30 1.507(6) . ?
C29 H29 0.9800 . ?
C33 H33B 0.9700 . ?
C33 H33A 0.9700 . ?
C3 C9 1.428(7) . ?
C9 C4 1.421(8) . ?
C4 C5 1.399(7) . ?
C5 H5 0.9300 . ?
C30 C31 1.523(7) . ?
C30 H30 0.9800 . ?
C31 C32 1.506(7) . ?
C31 H31 0.9800 . ?
C32 H32 0.9800 . ?
C10 C11 1.378(7) . ?
C10 C15 1.388(8) . ?
C15 C14 1.374(8) . ?
C15 H15 0.9300 . ?
C14 C13 1.401(8) . ?
C14 H14 0.9300 . ?
C13 C12 1.374(9) . ?
C12 C11 1.374(8) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C16 C17 1.497(7) . ?
C16 H16B 0.9700 . ?
C16 H16A 0.9700 . ?
C17 C18 1.328(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.490(7) . ?
C18 C20 1.491(8) . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20C 0.9600 . ?
C26 C25 1.483(7) . ?
C26 H26 0.9800 . ?
C25 H25 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C33A C29A 1.507(7) . ?
C33A H33D 0.9700 . ?
C33A H33C 0.9700 . ?
C29A C30A 1.535(6) . ?
C29A H29A 0.9800 . ?
C28A C32A 1.522(6) . ?
C28A H28A 0.9800 . ?
C6A C7A 1.378(7) . ?
C6A C5A 1.387(7) . ?
C7A C8A 1.396(7) . ?
C7A C16A 1.498(7) . ?
C8A C9A 1.399(7) . ?
C1A C2A 1.341(7) . ?
C1A C10A 1.461(7) . ?
C2A C3A 1.455(7) . ?
C22A C26A 1.526(7) . ?
C22A H57 0.9800 . ?
C23A C24A 1.512(7) . ?
C23A C27A 1.553(8) . ?
C23A H23A 0.9800 . ?
C24A C25A 1.500(7) . ?
C24A H24A 0.9800 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C30A C31A 1.526(6) . ?
C30A H30A 0.9800 . ?
C31A C32A 1.507(7) . ?
C31A H31A 0.9800 . ?
C32A H32A 0.9800 . ?
C5A C4A 1.374(7) . ?
C5A H5A 0.9300 . ?
C4A C9A 1.394(7) . ?
C9A C3A 1.435(7) . ?
C16A C17A 1.484(8) . ?
C16A H16D 0.9700 . ?
C16A H16C 0.9700 . ?
C17A C18A 1.306(7) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.502(8) . ?
C18A C20A 1.528(9) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C10A C11A 1.382(7) . ?
C10A C15A 1.403(8) . ?
C11A C12A 1.365(8) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.401(9) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.341(7) . ?
C21A H21F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C14A C15A 1.376(8) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C26A C25A 1.507(7) . ?
C26A H26A 0.9800 . ?
C25A H25A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20A H20F 0.9600 . ?
C20A H2A2 0.9600 . ?
C20A H2A3 0.9600 . ?
C2S C5S 1.484(11) . ?
C2S C3S 1.498(13) . ?
C2S C1S 1.626(15) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
C3S C4S 1.562(15) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?

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
C24 O7 H4 109.5 . . ?
C22 O6 C23 116.1(4) . . ?
C2 O5 C22 114.2(4) . . ?
C8 O1 C1 122.8(4) . . ?
C6 O10 C28 120.7(4) . . ?
C28 O11 C29 112.1(4) . . ?
C4 O3 H1 109.5 . . ?
C33 O12 H12B 106.8 . . ?
C30 O13 H7 109.5 . . ?
C31 O14 H8 116(5) . . ?
C32 O15 H15C 114.7 . . ?
C13 O4 C21 118.0(6) . . ?
C25 O8 H3 109.5 . . ?
C33A O12A H6A 109.5 . . ?
C28A O11A C29A 111.1(4) . . ?
C6A O10A C28A 119.6(4) . . ?
C8A O1A C1A 121.4(4) . . ?
C2A O5A C22A 116.5(4) . . ?
C22A O6A C23A 116.4(4) . . ?
C24A O7A H7B 109.5 . . ?
C30A O13A H7A 112(7) . . ?
C31A O14A H8A 109.5 . . ?
C32A O15A H15B 142.2 . . ?
C4A O3A H1A 109.5 . . ?
C13A O4A C21A 117.7(5) . . ?
C26A O9A H2A 109.5 . . ?
C25A O8A H8B 101.5 . . ?
O7 C24 C25 112.6(4) . . ?
O7 C24 C23 108.9(4) . . ?
C25 C24 C23 109.2(4) . . ?
O7 C24 H24 108.7 . . ?
C25 C24 H24 108.7 . . ?
C23 C24 H24 108.7 . . ?
O6 C23 C27 104.7(4) . . ?
O6 C23 C24 110.0(4) . . ?
C27 C23 C24 112.8(4) . . ?
O6 C23 H23 109.8 . . ?
C27 C23 H23 109.8 . . ?
C24 C23 H23 109.8 . . ?
O6 C22 O5 109.2(4) . . ?
O6 C22 C26 113.3(4) . . ?
O5 C22 C26 106.0(4) . . ?
O6 C22 H22 109.4 . . ?
O5 C22 H22 109.4 . . ?
C26 C22 H22 109.4 . . ?
C1 C2 O5 119.9(5) . . ?
C1 C2 C3 122.1(5) . . ?
O5 C2 C3 118.0(4) . . ?
C2 C1 O1 119.8(5) . . ?
C2 C1 C10 130.9(5) . . ?
O1 C1 C10 109.3(4) . . ?
O1 C8 C7 116.0(4) . . ?
O1 C8 C9 118.8(4) . . ?
C7 C8 C9 125.1(5) . . ?
C8 C7 C6 115.6(4) . . ?
C8 C7 C16 120.7(4) . . ?
C6 C7 C16 123.4(4) . . ?
O10 C6 C7 114.4(4) . . ?
O10 C6 C5 121.7(5) . . ?
C7 C6 C5 123.9(4) . . ?
O10 C28 O11 108.4(4) . . ?
O10 C28 C32 107.3(4) . . ?
O11 C28 C32 109.1(4) . . ?
O10 C28 H28 110.6 . . ?
O11 C28 H28 110.6 . . ?
C32 C28 H28 110.6 . . ?
O11 C29 C33 107.6(4) . . ?
O11 C29 C30 108.5(4) . . ?
C33 C29 C30 115.8(4) . . ?
O11 C29 H29 108.3 . . ?
C33 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
O12 C33 C29 110.5(4) . . ?
O12 C33 H33B 109.5 . . ?
C29 C33 H33B 109.5 . . ?
O12 C33 H33A 109.5 . . ?
C29 C33 H33A 109.5 . . ?
H33B C33 H33A 108.1 . . ?
O2 C3 C9 121.9(5) . . ?
O2 C3 C2 123.4(5) . . ?
C9 C3 C2 114.7(4) . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C3 121.7(5) . . ?
C4 C9 C3 121.8(5) . . ?
O3 C4 C5 118.4(5) . . ?
O3 C4 C9 121.0(5) . . ?
C5 C4 C9 120.6(5) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
O13 C30 C29 109.8(4) . . ?
O13 C30 C31 110.3(4) . . ?
C29 C30 C31 109.8(4) . . ?
O13 C30 H30 109.0 . . ?
C29 C30 H30 109.0 . . ?
C31 C30 H30 109.0 . . ?
O14 C31 C32 107.7(4) . . ?
O14 C31 C30 113.2(4) . . ?
C32 C31 C30 109.8(4) . . ?
O14 C31 H31 108.7 . . ?
C32 C31 H31 108.7 . . ?
C30 C31 H31 108.7 . . ?
O15 C32 C31 109.5(4) . . ?
O15 C32 C28 109.8(4) . . ?
C31 C32 C28 109.6(4) . . ?
O15 C32 H32 109.3 . . ?
C31 C32 H32 109.3 . . ?
C28 C32 H32 109.3 . . ?
C11 C10 C15 117.6(5) . . ?
C11 C10 C1 119.1(5) . . ?
C15 C10 C1 123.4(5) . . ?
C14 C15 C10 122.1(5) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O4 C13 C12 125.3(5) . . ?
O4 C13 C14 114.9(6) . . ?
C12 C13 C14 119.8(6) . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C17 C16 C7 111.1(5) . . ?
C17 C16 H16B 109.4 . . ?
C7 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C7 C16 H16A 109.4 . . ?
H16B C16 H16A 108.0 . . ?
C18 C17 C16 128.1(5) . . ?
C18 C17 H17 116.0 . . ?
C16 C17 H17 116.0 . . ?
C17 C18 C19 123.9(5) . . ?
C17 C18 C20 122.0(5) . . ?
C19 C18 C20 114.1(5) . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20D C20 H20C 109.5 . . ?
H20E C20 H20C 109.5 . . ?
O9 C26 C25 110.9(4) . . ?
O9 C26 C22 104.9(4) . . ?
C25 C26 C22 112.6(4) . . ?
O9 C26 H26 109.4 . . ?
C25 C26 H26 109.4 . . ?
C22 C26 H26 109.4 . . ?
O8 C25 C26 112.5(4) . . ?
O8 C25 C24 112.4(4) . . ?
C26 C25 C24 110.8(4) . . ?
O8 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C24 C25 H25 106.9 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12A C33A C29A 108.9(4) . . ?
O12A C33A H33D 109.9 . . ?
C29A C33A H33D 109.9 . . ?
O12A C33A H33C 109.9 . . ?
C29A C33A H33C 109.9 . . ?
H33D C33A H33C 108.3 . . ?
O11A C29A C33A 109.2(5) . . ?
O11A C29A C30A 109.3(4) . . ?
C33A C29A C30A 113.5(4) . . ?
O11A C29A H29A 108.2 . . ?
C33A C29A H29A 108.2 . . ?
C30A C29A H29A 108.2 . . ?
O11A C28A O10A 107.7(4) . . ?
O11A C28A C32A 109.1(4) . . ?
O10A C28A C32A 106.0(4) . . ?
O11A C28A H28A 111.3 . . ?
O10A C28A H28A 111.3 . . ?
C32A C28A H28A 111.3 . . ?
C7A C6A O10A 114.3(4) . . ?
C7A C6A C5A 124.4(4) . . ?
O10A C6A C5A 121.2(5) . . ?
C6A C7A C8A 115.0(4) . . ?
C6A C7A C16A 121.6(4) . . ?
C8A C7A C16A 123.3(4) . . ?
O1A C8A C7A 116.3(4) . . ?
O1A C8A C9A 120.5(4) . . ?
C7A C8A C9A 123.2(5) . . ?
C2A C1A O1A 120.8(5) . . ?
C2A C1A C10A 129.3(5) . . ?
O1A C1A C10A 109.9(4) . . ?
C1A C2A O5A 120.1(5) . . ?
C1A C2A C3A 121.3(4) . . ?
O5A C2A C3A 118.5(4) . . ?
O6A C22A O5A 111.9(4) . . ?
O6A C22A C26A 113.2(4) . . ?
O5A C22A C26A 105.2(4) . . ?
O6A C22A H57 108.8 . . ?
O5A C22A H57 108.8 . . ?
C26A C22A H57 108.8 . . ?
O6A C23A C24A 112.0(4) . . ?
O6A C23A C27A 102.9(5) . . ?
C24A C23A C27A 113.1(5) . . ?
O6A C23A H23A 109.6 . . ?
C24A C23A H23A 109.6 . . ?
C27A C23A H23A 109.6 . . ?
O7A C24A C25A 110.2(5) . . ?
O7A C24A C23A 107.6(4) . . ?
C25A C24A C23A 109.7(4) . . ?
O7A C24A H24A 109.8 . . ?
C25A C24A H24A 109.8 . . ?
C23A C24A H24A 109.8 . . ?
C23A C27A H27D 109.5 . . ?
C23A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C23A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O13A C30A C31A 109.3(4) . . ?
O13A C30A C29A 111.6(4) . . ?
C31A C30A C29A 110.9(4) . . ?
O13A C30A H30A 108.3 . . ?
C31A C30A H30A 108.3 . . ?
C29A C30A H30A 108.3 . . ?
O14A C31A C32A 109.3(4) . . ?
O14A C31A C30A 110.6(4) . . ?
C32A C31A C30A 109.8(4) . . ?
O14A C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
C30A C31A H31A 109.0 . . ?
O15A C32A C31A 109.6(4) . . ?
O15A C32A C28A 111.2(4) . . ?
C31A C32A C28A 107.7(4) . . ?
O15A C32A H32A 109.4 . . ?
C31A C32A H32A 109.4 . . ?
C28A C32A H32A 109.4 . . ?
C4A C5A C6A 118.5(5) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
O3A C4A C5A 118.8(5) . . ?
O3A C4A C9A 120.5(5) . . ?
C5A C4A C9A 120.5(5) . . ?
C4A C9A C8A 118.2(4) . . ?
C4A C9A C3A 121.8(4) . . ?
C8A C9A C3A 119.9(5) . . ?
O2A C3A C9A 121.3(5) . . ?
O2A C3A C2A 122.7(4) . . ?
C9A C3A C2A 115.9(4) . . ?
C17A C16A C7A 112.5(5) . . ?
C17A C16A H16D 109.1 . . ?
C7A C16A H16D 109.1 . . ?
C17A C16A H16C 109.1 . . ?
C7A C16A H16C 109.1 . . ?
H16D C16A H16C 107.8 . . ?
C18A C17A C16A 129.7(6) . . ?
C18A C17A H17A 115.1 . . ?
C16A C17A H17A 115.1 . . ?
C17A C18A C19A 124.0(6) . . ?
C17A C18A C20A 122.0(6) . . ?
C19A C18A C20A 114.0(5) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C11A C10A C15A 117.0(5) . . ?
C11A C10A C1A 121.0(5) . . ?
C15A C10A C1A 122.0(4) . . ?
C12A C11A C10A 120.4(6) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C13A 121.6(5) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C14A C13A O4A 126.5(6) . . ?
C14A C13A C12A 118.5(6) . . ?
O4A C13A C12A 115.0(5) . . ?
O4A C21A H21F 109.5 . . ?
O4A C21A H21D 109.5 . . ?
H21F C21A H21D 109.5 . . ?
O4A C21A H21E 109.5 . . ?
H21F C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C13A C14A C15A 120.7(6) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A C10A 121.8(5) . . ?
C14A C15A H15A 119.1 . . ?
C10A C15A H15A 119.1 . . ?
O9A C26A C25A 110.4(4) . . ?
O9A C26A C22A 104.5(4) . . ?
C25A C26A C22A 111.2(4) . . ?
O9A C26A H26A 110.2 . . ?
C25A C26A H26A 110.2 . . ?
C22A C26A H26A 110.2 . . ?
O8A C25A C24A 111.0(4) . . ?
O8A C25A C26A 110.0(4) . . ?
C24A C25A C26A 110.3(5) . . ?
O8A C25A H25A 108.5 . . ?
C24A C25A H25A 108.5 . . ?
C26A C25A H25A 108.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18A C20A H20F 109.5 . . ?
C18A C20A H2A2 109.5 . . ?
H20F C20A H2A2 109.5 . . ?
C18A C20A H2A3 109.5 . . ?
H20F C20A H2A3 109.5 . . ?
H2A2 C20A H2A3 109.5 . . ?
O1S C2S C5S 110.7(6) . . ?
O1S C2S C3S 107.4(7) . . ?
C5S C2S C3S 114.0(9) . . ?
O1S C2S C1S 105.6(8) . . ?
C5S C2S C1S 110.7(8) . . ?
C3S C2S C1S 108.0(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S C5S H5S1 109.5 . . ?
C2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2S C3S C4S 111.3(8) . . ?
C2S C3S H3S1 109.4 . . ?
C4S C3S H3S1 109.4 . . ?
C2S C3S H3S2 109.4 . . ?
C4S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 108.0 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 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
C22 O6 C23 C27 -176.6(4) . . . . ?
C22 O6 C23 C24 -55.2(5) . . . . ?
O7 C24 C23 O6 -179.1(4) . . . . ?
C25 C24 C23 O6 57.6(6) . . . . ?
O7 C24 C23 C27 -62.6(6) . . . . ?
C25 C24 C23 C27 174.1(5) . . . . ?
C23 O6 C22 O5 -69.0(5) . . . . ?
C23 O6 C22 C26 48.9(6) . . . . ?
C2 O5 C22 O6 -108.9(4) . . . . ?
C2 O5 C22 C26 128.6(4) . . . . ?
C22 O5 C2 C1 128.8(5) . . . . ?
C22 O5 C2 C3 -53.6(6) . . . . ?
O5 C2 C1 O1 175.2(5) . . . . ?
C3 C2 C1 O1 -2.4(8) . . . . ?
O5 C2 C1 C10 -5.2(9) . . . . ?
C3 C2 C1 C10 177.2(6) . . . . ?
C8 O1 C1 C2 2.7(8) . . . . ?
C8 O1 C1 C10 -177.0(5) . . . . ?
C1 O1 C8 C7 -177.8(5) . . . . ?
C1 O1 C8 C9 -0.5(8) . . . . ?
O1 C8 C7 C6 179.4(5) . . . . ?
C9 C8 C7 C6 2.4(8) . . . . ?
O1 C8 C7 C16 -6.0(8) . . . . ?
C9 C8 C7 C16 177.0(5) . . . . ?
C28 O10 C6 C7 -174.1(5) . . . . ?
C28 O10 C6 C5 8.2(8) . . . . ?
C8 C7 C6 O10 -174.8(5) . . . . ?
C16 C7 C6 O10 10.7(8) . . . . ?
C8 C7 C6 C5 2.9(8) . . . . ?
C16 C7 C6 C5 -171.6(5) . . . . ?
C6 O10 C28 O11 -69.0(5) . . . . ?
C6 O10 C28 C32 173.3(4) . . . . ?
C29 O11 C28 O10 178.9(4) . . . . ?
C29 O11 C28 C32 -64.5(5) . . . . ?
C28 O11 C29 C33 -169.9(4) . . . . ?
C28 O11 C29 C30 64.2(5) . . . . ?
O11 C29 C33 O12 -54.4(5) . . . . ?
C30 C29 C33 O12 67.0(6) . . . . ?
C1 C2 C3 O2 -179.4(6) . . . . ?
O5 C2 C3 O2 3.0(8) . . . . ?
C1 C2 C3 C9 0.0(8) . . . . ?
O5 C2 C3 C9 -177.6(5) . . . . ?
O1 C8 C9 C4 176.6(5) . . . . ?
C7 C8 C9 C4 -6.4(8) . . . . ?
O1 C8 C9 C3 -2.0(8) . . . . ?
C7 C8 C9 C3 175.0(6) . . . . ?
O2 C3 C9 C8 -178.4(5) . . . . ?
C2 C3 C9 C8 2.2(8) . . . . ?
O2 C3 C9 C4 3.0(9) . . . . ?
C2 C3 C9 C4 -176.4(5) . . . . ?
C8 C9 C4 O3 -176.4(5) . . . . ?
C3 C9 C4 O3 2.2(9) . . . . ?
C8 C9 C4 C5 5.4(8) . . . . ?
C3 C9 C4 C5 -176.0(5) . . . . ?
O10 C6 C5 C4 174.0(5) . . . . ?
C7 C6 C5 C4 -3.6(9) . . . . ?
O3 C4 C5 C6 -179.0(5) . . . . ?
C9 C4 C5 C6 -0.8(8) . . . . ?
O11 C29 C30 O13 -179.2(4) . . . . ?
C33 C29 C30 O13 59.8(6) . . . . ?
O11 C29 C30 C31 -57.7(6) . . . . ?
C33 C29 C30 C31 -178.7(5) . . . . ?
O13 C30 C31 O14 -63.7(6) . . . . ?
C29 C30 C31 O14 175.1(5) . . . . ?
O13 C30 C31 C32 175.8(4) . . . . ?
C29 C30 C31 C32 54.7(6) . . . . ?
O14 C31 C32 O15 61.4(5) . . . . ?
C30 C31 C32 O15 -174.9(4) . . . . ?
O14 C31 C32 C28 -178.1(4) . . . . ?
C30 C31 C32 C28 -54.4(6) . . . . ?
O10 C28 C32 O15 -63.8(6) . . . . ?
O11 C28 C32 O15 178.9(4) . . . . ?
O10 C28 C32 C31 175.9(4) . . . . ?
O11 C28 C32 C31 58.6(6) . . . . ?
C2 C1 C10 C11 -156.3(6) . . . . ?
O1 C1 C10 C11 23.3(7) . . . . ?
C2 C1 C10 C15 25.0(10) . . . . ?
O1 C1 C10 C15 -155.4(5) . . . . ?
C11 C10 C15 C14 -0.9(9) . . . . ?
C1 C10 C15 C14 177.8(5) . . . . ?
C10 C15 C14 C13 1.7(9) . . . . ?
C21 O4 C13 C12 -6.5(12) . . . . ?
C21 O4 C13 C14 173.1(8) . . . . ?
C15 C14 C13 O4 178.8(6) . . . . ?
C15 C14 C13 C12 -1.6(10) . . . . ?
O4 C13 C12 C11 -179.6(7) . . . . ?
C14 C13 C12 C11 0.9(10) . . . . ?
C13 C12 C11 C10 -0.1(10) . . . . ?
C15 C10 C11 C12 0.1(9) . . . . ?
C1 C10 C11 C12 -178.7(6) . . . . ?
C8 C7 C16 C17 -79.1(7) . . . . ?
C6 C7 C16 C17 95.0(6) . . . . ?
C7 C16 C17 C18 -131.5(6) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C16 C17 C18 C20 177.7(6) . . . . ?
O6 C22 C26 O9 74.1(5) . . . . ?
O5 C22 C26 O9 -166.2(4) . . . . ?
O6 C22 C26 C25 -46.6(6) . . . . ?
O5 C22 C26 C25 73.1(5) . . . . ?
O9 C26 C25 O8 60.9(5) . . . . ?
C22 C26 C25 O8 178.1(4) . . . . ?
O9 C26 C25 C24 -65.8(5) . . . . ?
C22 C26 C25 C24 51.4(6) . . . . ?
O7 C24 C25 O8 54.6(6) . . . . ?
C23 C24 C25 O8 175.7(4) . . . . ?
O7 C24 C25 C26 -178.6(4) . . . . ?
C23 C24 C25 C26 -57.5(6) . . . . ?
C28A O11A C29A C33A -172.7(4) . . . . ?
C28A O11A C29A C30A 62.7(5) . . . . ?
O12A C33A C29A O11A -67.7(5) . . . . ?
O12A C33A C29A C30A 54.5(6) . . . . ?
C29A O11A C28A O10A 177.1(4) . . . . ?
C29A O11A C28A C32A -68.3(5) . . . . ?
C6A O10A C28A O11A -77.1(5) . . . . ?
C6A O10A C28A C32A 166.2(4) . . . . ?
C28A O10A C6A C7A -163.6(5) . . . . ?
C28A O10A C6A C5A 17.9(8) . . . . ?
O10A C6A C7A C8A -178.0(5) . . . . ?
C5A C6A C7A C8A 0.5(9) . . . . ?
O10A C6A C7A C16A 6.2(8) . . . . ?
C5A C6A C7A C16A -175.3(6) . . . . ?
C1A O1A C8A C7A -179.4(5) . . . . ?
C1A O1A C8A C9A -0.7(8) . . . . ?
C6A C7A C8A O1A 178.5(5) . . . . ?
C16A C7A C8A O1A -5.7(8) . . . . ?
C6A C7A C8A C9A -0.1(8) . . . . ?
C16A C7A C8A C9A 175.6(6) . . . . ?
C8A O1A C1A C2A 0.6(8) . . . . ?
C8A O1A C1A C10A -178.4(5) . . . . ?
O1A C1A C2A O5A 178.7(5) . . . . ?
C10A C1A C2A O5A -2.5(10) . . . . ?
O1A C1A C2A C3A 1.8(9) . . . . ?
C10A C1A C2A C3A -179.4(6) . . . . ?
C22A O5A C2A C1A 127.3(5) . . . . ?
C22A O5A C2A C3A -55.8(6) . . . . ?
C23A O6A C22A O5A -69.2(5) . . . . ?
C23A O6A C22A C26A 49.5(6) . . . . ?
C2A O5A C22A O6A -83.5(5) . . . . ?
C2A O5A C22A C26A 153.2(4) . . . . ?
C22A O6A C23A C24A -52.3(6) . . . . ?
C22A O6A C23A C27A -174.0(4) . . . . ?
O6A C23A C24A O7A 174.2(4) . . . . ?
C27A C23A C24A O7A -70.2(6) . . . . ?
O6A C23A C24A C25A 54.3(6) . . . . ?
C27A C23A C24A C25A 170.0(5) . . . . ?
O11A C29A C30A O13A -176.1(4) . . . . ?
C33A C29A C30A O13A 61.8(6) . . . . ?
O11A C29A C30A C31A -54.0(6) . . . . ?
C33A C29A C30A C31A -176.1(5) . . . . ?
O13A C30A C31A O14A -63.9(5) . . . . ?
C29A C30A C31A O14A 172.6(5) . . . . ?
O13A C30A C31A C32A 175.3(4) . . . . ?
C29A C30A C31A C32A 51.8(6) . . . . ?
O14A C31A C32A O15A 62.1(5) . . . . ?
C30A C31A C32A O15A -176.3(4) . . . . ?
O14A C31A C32A C28A -176.7(4) . . . . ?
C30A C31A C32A C28A -55.2(5) . . . . ?
O11A C28A C32A O15A -176.7(4) . . . . ?
O10A C28A C32A O15A -61.0(6) . . . . ?
O11A C28A C32A C31A 63.2(6) . . . . ?
O10A C28A C32A C31A 178.9(4) . . . . ?
C7A C6A C5A C4A 0.9(10) . . . . ?
O10A C6A C5A C4A 179.3(6) . . . . ?
C6A C5A C4A O3A -178.4(6) . . . . ?
C6A C5A C4A C9A -2.8(10) . . . . ?
O3A C4A C9A C8A 178.7(6) . . . . ?
C5A C4A C9A C8A 3.1(9) . . . . ?
O3A C4A C9A C3A 0.1(10) . . . . ?
C5A C4A C9A C3A -175.5(6) . . . . ?
O1A C8A C9A C4A 179.8(5) . . . . ?
C7A C8A C9A C4A -1.6(9) . . . . ?
O1A C8A C9A C3A -1.6(8) . . . . ?
C7A C8A C9A C3A 177.0(6) . . . . ?
C4A C9A C3A O2A 0.9(9) . . . . ?
C8A C9A C3A O2A -177.7(6) . . . . ?
C4A C9A C3A C2A -177.7(6) . . . . ?
C8A C9A C3A C2A 3.7(8) . . . . ?
C1A C2A C3A O2A 177.5(6) . . . . ?
O5A C2A C3A O2A 0.7(9) . . . . ?
C1A C2A C3A C9A -3.9(9) . . . . ?
O5A C2A C3A C9A 179.2(5) . . . . ?
C6A C7A C16A C17A 74.0(7) . . . . ?
C8A C7A C16A C17A -101.5(6) . . . . ?
C7A C16A C17A C18A -140.0(6) . . . . ?
C16A C17A C18A C19A -2.6(10) . . . . ?
C16A C17A C18A C20A 177.7(6) . . . . ?
C2A C1A C10A C11A -156.8(6) . . . . ?
O1A C1A C10A C11A 22.1(8) . . . . ?
C2A C1A C10A C15A 24.1(10) . . . . ?
O1A C1A C10A C15A -157.0(5) . . . . ?
C15A C10A C11A C12A -0.3(10) . . . . ?
C1A C10A C11A C12A -179.5(6) . . . . ?
C10A C11A C12A C13A -0.2(11) . . . . ?
C21A O4A C13A C14A -1.5(11) . . . . ?
C21A O4A C13A C12A 179.3(7) . . . . ?
C11A C12A C13A C14A 0.0(11) . . . . ?
C11A C12A C13A O4A 179.3(6) . . . . ?
O4A C13A C14A C15A -178.5(6) . . . . ?
C12A C13A C14A C15A 0.7(10) . . . . ?
C13A C14A C15A C10A -1.2(10) . . . . ?
C11A C10A C15A C14A 1.0(9) . . . . ?
C1A C10A C15A C14A -179.9(6) . . . . ?
O6A C22A C26A O9A 69.3(5) . . . . ?
O5A C22A C26A O9A -168.3(4) . . . . ?
O6A C22A C26A C25A -49.9(6) . . . . ?
O5A C22A C26A C25A 72.6(5) . . . . ?
O7A C24A C25A O8A 63.3(6) . . . . ?
C23A C24A C25A O8A -178.4(5) . . . . ?
O7A C24A C25A C26A -174.6(4) . . . . ?
C23A C24A C25A C26A -56.4(6) . . . . ?
O9A C26A C25A O8A 61.0(6) . . . . ?
C22A C26A C25A O8A 176.5(4) . . . . ?
O9A C26A C25A C24A -61.7(5) . . . . ?
C22A C26A C25A C24A 53.8(5) . . . . ?
O1S C2S C3S C4S 59.1(11) . . . . ?
C5S C2S C3S C4S -63.9(11) . . . . ?
C1S C2S C3S C4S 172.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.92
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.075
