# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shelx-sr
_database_code_depnum_ccdc_archive 'CCDC 1517897'
_audit_update_record             
;
2016-11-18 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 O11'
_chemical_formula_weight         708.73

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7469(7)
_cell_length_b                   13.1171(8)
_cell_length_c                   17.5212(12)
_cell_angle_alpha                70.806(8)
_cell_angle_beta                 75.292(8)
_cell_angle_gamma                73.524(8)
_cell_volume                     1996.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4797
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku xtalab p200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25802
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.53
_reflns_number_total             9002
_reflns_number_gt                6762
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_cell_refinement       
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0972P)²+0.0124P] 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_number_reflns         9002
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_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 0.12061(11) 0.41018(8) 1.08961(6) 0.0206(2) Uani 1 1 d . . .
O2 O 0.19913(19) 0.10862(11) 1.05110(9) 0.0580(5) Uani 1 1 d . . .
O3 O 0.06038(12) 0.03799(9) 1.20310(7) 0.0260(2) Uani 1 1 d . . .
O4 O -0.20178(13) 0.30788(9) 1.34190(7) 0.0291(3) Uani 1 1 d . . .
O5 O 0.43126(12) 0.76830(9) 0.83744(7) 0.0283(3) Uani 1 1 d . . .
O6 O 0.13708(12) 0.35770(9) 0.85810(7) 0.0272(3) Uani 1 1 d . . .
O7 O 0.51607(13) 0.17046(10) 1.00532(7) 0.0294(3) Uani 1 1 d . . .
O8 O 0.56747(12) 0.12483(9) 0.74135(6) 0.0258(2) Uani 1 1 d . . .
O9 O 0.18514(13) 0.34183(10) 0.69602(7) 0.0313(3) Uani 1 1 d . . .
O10 O 0.67636(12) 0.04456(9) 0.40838(6) 0.0269(3) Uani 1 1 d . . .
O11 O 0.89068(13) -0.10809(10) 0.46298(7) 0.0307(3) Uani 1 1 d . . .
C1 C 0.05686(15) 0.32940(12) 1.14820(9) 0.0197(3) Uani 1 1 d . . .
C2 C -0.03982(16) 0.36567(12) 1.21257(9) 0.0212(3) Uani 1 1 d . . .
H2 H -0.0588 0.4401 1.2143 0.025 Uiso 1 1 calc R . .
C3 C -0.10690(16) 0.28802(13) 1.27382(9) 0.0234(3) Uani 1 1 d . . .
C4 C -0.07745(17) 0.17815(13) 1.27144(9) 0.0233(3) Uani 1 1 d . . .
H4 H -0.1251 0.1266 1.3142 0.028 Uiso 1 1 calc R . .
C5 C 0.02014(16) 0.14395(12) 1.20750(9) 0.0213(3) Uani 1 1 d . . .
C6 C 0.08865(15) 0.22166(12) 1.14187(9) 0.0201(3) Uani 1 1 d . . .
C7 C 0.17802(18) 0.19743(13) 1.06639(10) 0.0283(4) Uani 1 1 d . . .
C8 C 0.23969(16) 0.28858(12) 1.00611(9) 0.0214(3) Uani 1 1 d . . .
C9 C 0.21367(15) 0.38732(12) 1.02092(8) 0.0190(3) Uani 1 1 d . . .
C10 C 0.27432(15) 0.48448(12) 0.97091(9) 0.0191(3) Uani 1 1 d . . .
C11 C 0.41903(16) 0.47362(13) 0.93040(9) 0.0232(3) Uani 1 1 d . . .
H11 H 0.4792 0.4019 0.9333 0.028 Uiso 1 1 calc R . .
C12 C 0.47596(16) 0.56608(13) 0.88597(9) 0.0249(3) Uani 1 1 d . . .
H12 H 0.5747 0.5575 0.8592 0.030 Uiso 1 1 calc R . .
C13 C 0.38775(16) 0.67147(13) 0.88083(9) 0.0223(3) Uani 1 1 d . . .
C14 C 0.24384(16) 0.68340(13) 0.92146(9) 0.0235(3) Uani 1 1 d . . .
H14 H 0.1838 0.7552 0.9184 0.028 Uiso 1 1 calc R . .
C15 C 0.18844(16) 0.59121(12) 0.96611(9) 0.0214(3) Uani 1 1 d . . .
H15 H 0.0905 0.6002 0.9941 0.026 Uiso 1 1 calc R . .
C16 C 0.5827(2) 0.76274(17) 0.80885(12) 0.0386(4) Uani 1 1 d . . .
H16A H 0.6349 0.7246 0.8549 0.058 Uiso 1 1 calc R . .
H16B H 0.5999 0.8378 0.7847 0.058 Uiso 1 1 calc R . .
H16C H 0.6176 0.7220 0.7672 0.058 Uiso 1 1 calc R . .
C17 C -0.02659(18) -0.04027(13) 1.25606(10) 0.0259(3) Uani 1 1 d . . .
H17 H -0.0529 -0.0311 1.3128 0.031 Uiso 1 1 calc R . .
C18 C -0.1632(2) -0.01983(16) 1.22241(14) 0.0409(4) Uani 1 1 d . . .
H18A H -0.2154 0.0573 1.2166 0.061 Uiso 1 1 calc R . .
H18B H -0.2255 -0.0690 1.2602 0.061 Uiso 1 1 calc R . .
H18C H -0.1372 -0.0346 1.1686 0.061 Uiso 1 1 calc R . .
C19 C 0.07082(19) -0.15323(13) 1.25694(10) 0.0306(4) Uani 1 1 d . . .
H19A H 0.1011 -0.1602 1.2008 0.046 Uiso 1 1 calc R . .
H19B H 0.0176 -0.2106 1.2909 0.046 Uiso 1 1 calc R . .
H19C H 0.1569 -0.1620 1.2797 0.046 Uiso 1 1 calc R . .
C20 C -0.26753(19) 0.42169(14) 1.34385(10) 0.0296(4) Uani 1 1 d . . .
H20 H -0.1912 0.4663 1.3245 0.036 Uiso 1 1 calc R . .
C21 C -0.3807(2) 0.47017(16) 1.28929(13) 0.0389(4) Uani 1 1 d . . .
H21A H -0.3340 0.4716 1.2325 0.058 Uiso 1 1 calc R . .
H21B H -0.4281 0.5457 1.2923 0.058 Uiso 1 1 calc R . .
H21C H -0.4535 0.4247 1.3076 0.058 Uiso 1 1 calc R . .
C22 C -0.3325(3) 0.41522(18) 1.43303(12) 0.0493(5) Uani 1 1 d . . .
H22A H -0.4035 0.3682 1.4525 0.074 Uiso 1 1 calc R . .
H22B H -0.3809 0.4896 1.4384 0.074 Uiso 1 1 calc R . .
H22C H -0.2552 0.3837 1.4660 0.074 Uiso 1 1 calc R . .
C23 C 0.32967(16) 0.26044(12) 0.93017(9) 0.0220(3) Uani 1 1 d . . .
C24 C 0.46869(17) 0.18958(13) 0.93462(9) 0.0232(3) Uani 1 1 d . . .
C25 C 0.54601(17) 0.14455(13) 0.87078(9) 0.0246(3) Uani 1 1 d . . .
H25 H 0.6383 0.0953 0.8744 0.030 Uiso 1 1 calc R . .
C26 C 0.48354(16) 0.17405(12) 0.80120(9) 0.0223(3) Uani 1 1 d . . .
C27 C 0.52202(17) 0.14892(13) 0.66858(9) 0.0232(3) Uani 1 1 d . . .
C28 C 0.39793(18) 0.22168(13) 0.65316(10) 0.0268(3) Uani 1 1 d . . .
H28 H 0.3727 0.2382 0.6008 0.032 Uiso 1 1 calc R . .
C29 C 0.29945(17) 0.27692(13) 0.71249(10) 0.0243(3) Uani 1 1 d . . .
C30 C 0.34910(16) 0.24668(12) 0.79133(9) 0.0223(3) Uani 1 1 d . . .
C31 C 0.27182(16) 0.28794(12) 0.86006(9) 0.0217(3) Uani 1 1 d . . .
C32 C 0.02232(19) 0.30243(18) 0.86886(13) 0.0401(4) Uani 1 1 d . . .
H32A H 0.0429 0.2656 0.8255 0.060 Uiso 1 1 calc R . .
H32B H -0.0703 0.3568 0.8659 0.060 Uiso 1 1 calc R . .
H32C H 0.0162 0.2473 0.9226 0.060 Uiso 1 1 calc R . .
C33 C 0.65419(19) 0.09755(15) 1.01582(11) 0.0351(4) Uani 1 1 d . . .
H33A H 0.6520 0.0240 1.0144 0.053 Uiso 1 1 calc R . .
H33B H 0.6757 0.0924 1.0688 0.053 Uiso 1 1 calc R . .
H33C H 0.7296 0.1263 0.9715 0.053 Uiso 1 1 calc R . .
C34 C 0.62308(17) 0.08292(13) 0.61529(9) 0.0227(3) Uani 1 1 d . . .
C35 C 0.73980(17) 0.00099(13) 0.64342(9) 0.0253(3) Uani 1 1 d . . .
H35 H 0.7573 -0.0105 0.6969 0.030 Uiso 1 1 calc R . .
C36 C 0.83139(18) -0.06454(14) 0.59404(9) 0.0259(3) Uani 1 1 d . . .
H36 H 0.9102 -0.1206 0.6142 0.031 Uiso 1 1 calc R . .
C37 C 0.80789(17) -0.04813(13) 0.51548(9) 0.0238(3) Uani 1 1 d . . .
C38 C 0.69042(17) 0.03543(13) 0.48603(9) 0.0232(3) Uani 1 1 d . . .
C39 C 0.59985(17) 0.09966(13) 0.53525(9) 0.0232(3) Uani 1 1 d . . .
H39 H 0.5210 0.1558 0.5151 0.028 Uiso 1 1 calc R . .
C40 C 0.56504(19) 0.13260(15) 0.37342(10) 0.0299(4) Uani 1 1 d . . .
H40A H 0.4697 0.1219 0.4059 0.045 Uiso 1 1 calc R . .
H40B H 0.5693 0.1328 0.3169 0.045 Uiso 1 1 calc R . .
H40C H 0.5798 0.2034 0.3735 0.045 Uiso 1 1 calc R . .
C41 C 1.0140(2) -0.18992(15) 0.48984(11) 0.0350(4) Uani 1 1 d . . .
H41A H 1.0797 -0.1545 0.5012 0.052 Uiso 1 1 calc R . .
H41B H 1.0652 -0.2266 0.4468 0.052 Uiso 1 1 calc R . .
H41C H 0.9817 -0.2448 0.5399 0.052 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 C9 1.3747(16) . ?
O1 C1 1.3773(17) . ?
O2 C7 1.230(2) . ?
O3 C5 1.3556(18) . ?
O3 C17 1.4496(18) . ?
O4 C3 1.3614(17) . ?
O4 C20 1.456(2) . ?
O5 C13 1.3703(19) . ?
O5 C16 1.422(2) . ?
O6 C31 1.3725(18) . ?
O6 C32 1.441(2) . ?
O7 C24 1.3532(19) . ?
O7 C33 1.429(2) . ?
O8 C27 1.3654(19) . ?
O8 C26 1.3768(17) . ?
O9 C29 1.230(2) . ?
O10 C38 1.3647(18) . ?
O10 C40 1.431(2) . ?
O11 C37 1.3619(18) . ?
O11 C41 1.429(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.3948(19) . ?
C2 C3 1.385(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(2) . ?
C6 C7 1.4639(19) . ?
C7 C8 1.470(2) . ?
C8 C9 1.346(2) . ?
C8 C23 1.4908(19) . ?
C9 C10 1.474(2) . ?
C10 C11 1.399(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.511(3) . ?
C17 C19 1.514(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.507(3) . ?
C20 C22 1.513(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C31 1.379(2) . ?
C23 C24 1.413(2) . ?
C24 C25 1.386(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 C30 1.398(2) . ?
C27 C28 1.337(2) . ?
C27 C34 1.474(2) . ?
C28 C29 1.456(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.473(2) . ?
C30 C31 1.431(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.391(2) . ?
C34 C39 1.413(2) . ?
C35 C36 1.395(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(2) . ?
C38 C39 1.379(2) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C9 O1 C1 120.35(11) . . ?
C5 O3 C17 119.04(11) . . ?
C3 O4 C20 119.29(12) . . ?
C13 O5 C16 117.75(13) . . ?
C31 O6 C32 113.57(13) . . ?
C24 O7 C33 118.04(12) . . ?
C27 O8 C26 120.00(12) . . ?
C38 O10 C40 117.25(12) . . ?
C37 O11 C41 117.09(12) . . ?
O1 C1 C6 121.63(12) . . ?
O1 C1 C2 114.04(12) . . ?
C6 C1 C2 124.32(13) . . ?
C3 C2 C1 116.82(13) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
O4 C3 C2 124.95(13) . . ?
O4 C3 C4 113.61(13) . . ?
C2 C3 C4 121.40(13) . . ?
C5 C4 C3 120.65(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O3 C5 C4 124.15(13) . . ?
O3 C5 C6 115.89(12) . . ?
C4 C5 C6 119.94(13) . . ?
C1 C6 C5 116.80(13) . . ?
C1 C6 C7 118.90(13) . . ?
C5 C6 C7 124.05(13) . . ?
O2 C7 C6 123.87(14) . . ?
O2 C7 C8 120.29(14) . . ?
C6 C7 C8 115.80(13) . . ?
C9 C8 C7 120.93(13) . . ?
C9 C8 C23 125.04(13) . . ?
C7 C8 C23 114.03(12) . . ?
C8 C9 O1 121.88(13) . . ?
C8 C9 C10 128.33(13) . . ?
O1 C9 C10 109.79(12) . . ?
C11 C10 C15 118.29(14) . . ?
C11 C10 C9 121.70(13) . . ?
C15 C10 C9 119.94(13) . . ?
C12 C11 C10 120.99(14) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.73(14) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
O5 C13 C14 115.38(14) . . ?
O5 C13 C12 124.79(14) . . ?
C14 C13 C12 119.83(14) . . ?
C15 C14 C13 120.12(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.03(14) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 109.28(14) . . ?
O3 C17 C19 105.15(13) . . ?
C18 C17 C19 113.10(14) . . ?
O3 C17 H17 109.7 . . ?
C18 C17 H17 109.7 . . ?
C19 C17 H17 109.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 109.28(14) . . ?
O4 C20 C22 105.43(14) . . ?
C21 C20 C22 112.35(16) . . ?
O4 C20 H20 109.9 . . ?
C21 C20 H20 109.9 . . ?
C22 C20 H20 109.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C23 C24 119.40(13) . . ?
C31 C23 C8 121.16(13) . . ?
C24 C23 C8 118.68(14) . . ?
O7 C24 C25 124.51(14) . . ?
O7 C24 C23 114.32(12) . . ?
C25 C24 C23 121.17(14) . . ?
C24 C25 C26 117.61(14) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
O8 C26 C25 113.54(13) . . ?
O8 C26 C30 122.14(13) . . ?
C25 C26 C30 124.32(13) . . ?
C28 C27 O8 121.25(13) . . ?
C28 C27 C34 127.46(14) . . ?
O8 C27 C34 111.26(13) . . ?
C27 C28 C29 123.39(15) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
O9 C29 C28 121.06(14) . . ?
O9 C29 C30 124.84(14) . . ?
C28 C29 C30 114.10(14) . . ?
C26 C30 C31 115.75(14) . . ?
C26 C30 C29 119.00(13) . . ?
C31 C30 C29 125.23(14) . . ?
O6 C31 C23 117.47(13) . . ?
O6 C31 C30 120.85(14) . . ?
C23 C31 C30 121.68(14) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 118.81(14) . . ?
C35 C34 C27 120.95(14) . . ?
C39 C34 C27 120.20(14) . . ?
C34 C35 C36 120.74(14) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.29(15) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O11 C37 C36 124.60(14) . . ?
O11 C37 C38 115.94(13) . . ?
C36 C37 C38 119.46(14) . . ?
O10 C38 C39 125.09(14) . . ?
O10 C38 C37 114.91(13) . . ?
C39 C38 C37 120.00(14) . . ?
C38 C39 C34 120.70(15) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 H41A 109.5 . . ?
O11 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O11 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C9 O1 C1 C6 2.7(2) . . . . ?
C9 O1 C1 C2 -177.29(12) . . . . ?
O1 C1 C2 C3 -179.61(13) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C20 O4 C3 C2 15.9(2) . . . . ?
C20 O4 C3 C4 -166.09(14) . . . . ?
C1 C2 C3 O4 178.60(14) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
O4 C3 C4 C5 -178.05(14) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C17 O3 C5 C4 15.9(2) . . . . ?
C17 O3 C5 C6 -165.97(13) . . . . ?
C3 C4 C5 O3 176.22(14) . . . . ?
C3 C4 C5 C6 -1.9(2) . . . . ?
O1 C1 C6 C5 177.88(13) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
O1 C1 C6 C7 -7.5(2) . . . . ?
C2 C1 C6 C7 172.49(15) . . . . ?
O3 C5 C6 C1 -175.45(13) . . . . ?
C4 C5 C6 C1 2.8(2) . . . . ?
O3 C5 C6 C7 10.3(2) . . . . ?
C4 C5 C6 C7 -171.48(15) . . . . ?
C1 C6 C7 O2 -171.83(18) . . . . ?
C5 C6 C7 O2 2.3(3) . . . . ?
C1 C6 C7 C8 6.1(2) . . . . ?
C5 C6 C7 C8 -179.78(14) . . . . ?
O2 C7 C8 C9 177.87(18) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
O2 C7 C8 C23 -1.9(2) . . . . ?
C6 C7 C8 C23 -179.90(14) . . . . ?
C7 C8 C9 O1 -4.8(2) . . . . ?
C23 C8 C9 O1 174.96(14) . . . . ?
C7 C8 C9 C10 175.13(15) . . . . ?
C23 C8 C9 C10 -5.1(3) . . . . ?
C1 O1 C9 C8 3.7(2) . . . . ?
C1 O1 C9 C10 -176.30(12) . . . . ?
C8 C9 C10 C11 -38.2(2) . . . . ?
O1 C9 C10 C11 141.76(14) . . . . ?
C8 C9 C10 C15 144.76(16) . . . . ?
O1 C9 C10 C15 -35.29(18) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
C9 C10 C11 C12 -177.64(13) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C16 O5 C13 C14 167.47(14) . . . . ?
C16 O5 C13 C12 -12.8(2) . . . . ?
C11 C12 C13 O5 -178.59(14) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
O5 C13 C14 C15 179.23(13) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C10 -0.7(2) . . . . ?
C11 C10 C15 C14 1.2(2) . . . . ?
C9 C10 C15 C14 178.32(13) . . . . ?
C5 O3 C17 C18 76.56(17) . . . . ?
C5 O3 C17 C19 -161.75(13) . . . . ?
C3 O4 C20 C21 73.61(18) . . . . ?
C3 O4 C20 C22 -165.43(16) . . . . ?
C9 C8 C23 C31 -83.0(2) . . . . ?
C7 C8 C23 C31 96.83(18) . . . . ?
C9 C8 C23 C24 107.05(18) . . . . ?
C7 C8 C23 C24 -73.16(18) . . . . ?
C33 O7 C24 C25 -1.0(2) . . . . ?
C33 O7 C24 C23 178.52(14) . . . . ?
C31 C23 C24 O7 178.43(13) . . . . ?
C8 C23 C24 O7 -11.4(2) . . . . ?
C31 C23 C24 C25 -2.0(2) . . . . ?
C8 C23 C24 C25 168.18(14) . . . . ?
O7 C24 C25 C26 -178.75(14) . . . . ?
C23 C24 C25 C26 1.7(2) . . . . ?
C27 O8 C26 C25 -177.88(13) . . . . ?
C27 O8 C26 C30 1.9(2) . . . . ?
C24 C25 C26 O8 -179.57(13) . . . . ?
C24 C25 C26 C30 0.7(2) . . . . ?
C26 O8 C27 C28 1.4(2) . . . . ?
C26 O8 C27 C34 -176.75(12) . . . . ?
O8 C27 C28 C29 -2.6(2) . . . . ?
C34 C27 C28 C29 175.16(14) . . . . ?
C27 C28 C29 O9 -178.70(16) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
O8 C26 C30 C31 177.65(13) . . . . ?
C25 C26 C30 C31 -2.6(2) . . . . ?
O8 C26 C30 C29 -3.8(2) . . . . ?
C25 C26 C30 C29 175.98(14) . . . . ?
O9 C29 C30 C26 -178.23(15) . . . . ?
C28 C29 C30 C26 2.4(2) . . . . ?
O9 C29 C30 C31 0.2(3) . . . . ?
C28 C29 C30 C31 -179.14(14) . . . . ?
C32 O6 C31 C23 -104.68(16) . . . . ?
C32 O6 C31 C30 75.96(18) . . . . ?
C24 C23 C31 O6 -179.46(13) . . . . ?
C8 C23 C31 O6 10.6(2) . . . . ?
C24 C23 C31 C30 -0.1(2) . . . . ?
C8 C23 C31 C30 -170.03(14) . . . . ?
C26 C30 C31 O6 -178.39(13) . . . . ?
C29 C30 C31 O6 3.1(2) . . . . ?
C26 C30 C31 C23 2.3(2) . . . . ?
C29 C30 C31 C23 -176.20(14) . . . . ?
C28 C27 C34 C35 -172.52(16) . . . . ?
O8 C27 C34 C35 5.4(2) . . . . ?
C28 C27 C34 C39 5.4(2) . . . . ?
O8 C27 C34 C39 -176.63(13) . . . . ?
C39 C34 C35 C36 -0.8(2) . . . . ?
C27 C34 C35 C36 177.16(14) . . . . ?
C34 C35 C36 C37 0.6(2) . . . . ?
C41 O11 C37 C36 -3.0(2) . . . . ?
C41 O11 C37 C38 177.33(14) . . . . ?
C35 C36 C37 O11 -179.65(14) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C40 O10 C38 C39 4.5(2) . . . . ?
C40 O10 C38 C37 -176.00(13) . . . . ?
O11 C37 C38 O10 -0.1(2) . . . . ?
C36 C37 C38 O10 -179.74(13) . . . . ?
O11 C37 C38 C39 179.41(14) . . . . ?
C36 C37 C38 C39 -0.2(2) . . . . ?
O10 C38 C39 C34 179.44(13) . . . . ?
C37 C38 C39 C34 0.0(2) . . . . ?
C35 C34 C39 C38 0.5(2) . . . . ?
C27 C34 C39 C38 -177.45(14) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 24 3 ' '
2 0.000 0.500 0.500 307 50 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1517898'
_audit_update_record             
;
2016-11-18 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H46 O11'
_chemical_formula_weight         738.80

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1534(10)
_cell_length_b                   15.8118(10)
_cell_length_c                   17.7296(10)
_cell_angle_alpha                68.774(4)
_cell_angle_beta                 76.898(5)
_cell_angle_gamma                79.352(5)
_cell_volume                     3832.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10122
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            49728
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.59
_reflns_number_total             17379
_reflns_number_gt                13885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0638P)²+1.0959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17379
_refine_ls_number_parameters     993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
O1 O -0.00408(7) 0.36976(7) 0.13927(6) 0.0213(2) Uani 1 1 d . . .
O2 O 0.05359(7) 0.13740(7) 0.01517(6) 0.0245(2) Uani 1 1 d . . .
O3 O 0.25678(6) 0.13823(6) 0.17461(6) 0.01736(19) Uani 1 1 d . . .
O4 O 0.12770(7) 0.36376(7) 0.23049(6) 0.0219(2) Uani 1 1 d . . .
O5 O 0.64645(7) -0.00222(7) 0.25266(6) 0.0250(2) Uani 1 1 d . . .
O6 O 0.34592(7) 0.39998(7) 0.17334(6) 0.0224(2) Uani 1 1 d . . .
O7 O 0.35748(7) 0.39699(7) 0.44477(6) 0.0235(2) Uani 1 1 d . . .
O8 O 0.22871(6) 0.16777(6) 0.40216(5) 0.01754(19) Uani 1 1 d . . .
O9 O 0.26310(7) 0.27402(7) 0.56999(6) 0.0224(2) Uani 1 1 d . . .
O10 O 0.04217(8) -0.19719(7) 0.56610(6) 0.0279(2) Uani 1 1 d . . .
O11 O 0.49605(7) 0.79385(8) 0.49156(7) 0.0286(2) Uani 1 1 d . . .
O12 O 0.55436(7) 0.62201(8) 0.31259(7) 0.0314(3) Uani 1 1 d . . .
O13 O 0.27281(6) 0.81221(6) 0.33554(6) 0.01799(19) Uani 1 1 d . . .
O14 O 0.42541(7) 0.63333(7) 0.22674(6) 0.0240(2) Uani 1 1 d . . .
O15 O -0.11748(6) 0.95029(7) 0.24673(6) 0.0220(2) Uani 1 1 d . . .
O16 O 0.19380(7) 0.56989(6) 0.30152(6) 0.0195(2) Uani 1 1 d . . .
O17 O 0.16873(8) 0.61459(7) 0.02204(6) 0.0253(2) Uani 1 1 d . . .
O18 O 0.30000(7) 0.82302(6) 0.09113(5) 0.0185(2) Uani 1 1 d . . .
O19 O 0.23902(9) 0.76164(7) -0.09383(6) 0.0343(3) Uani 1 1 d . . .
O20 O 0.43335(9) 1.20080(7) 0.00457(7) 0.0343(3) Uani 1 1 d . . .
C1 C 0.17727(9) 0.17988(9) 0.14591(8) 0.0154(2) Uani 1 1 d . . .
C2 C 0.15300(9) 0.14149(9) 0.09551(8) 0.0170(3) Uani 1 1 d . . .
H2 H 0.1889 0.0899 0.0846 0.020 Uiso 1 1 calc R . .
C3 C 0.07519(9) 0.18026(9) 0.06155(8) 0.0190(3) Uani 1 1 d . . .
C4 C 0.02229(10) 0.25602(10) 0.07854(9) 0.0208(3) Uani 1 1 d . . .
H4 H -0.0314 0.2819 0.0555 0.025 Uiso 1 1 calc R . .
C5 C 0.04815(9) 0.29317(9) 0.12876(8) 0.0180(3) Uani 1 1 d . . .
C6 C 0.12808(9) 0.25651(9) 0.16393(8) 0.0158(3) Uani 1 1 d . . .
C7 C 0.16480(9) 0.29615(9) 0.21199(8) 0.0158(3) Uani 1 1 d . . .
C8 C 0.25214(9) 0.24974(9) 0.23680(8) 0.0151(2) Uani 1 1 d . . .
C9 C 0.29408(9) 0.17612(9) 0.21649(8) 0.0155(3) Uani 1 1 d . . .
C10 C 0.38406(9) 0.12737(9) 0.23262(8) 0.0167(3) Uani 1 1 d . . .
C11 C 0.39752(9) 0.03249(9) 0.26462(8) 0.0192(3) Uani 1 1 d . . .
H11 H 0.3467 -0.0014 0.2808 0.023 Uiso 1 1 calc R . .
C12 C 0.48397(9) -0.01347(9) 0.27324(8) 0.0204(3) Uani 1 1 d . . .
H12 H 0.4922 -0.0782 0.2955 0.024 Uiso 1 1 calc R . .
C13 C 0.55837(9) 0.03614(10) 0.24890(8) 0.0194(3) Uani 1 1 d . . .
C14 C 0.54584(9) 0.13148(10) 0.21738(9) 0.0211(3) Uani 1 1 d . . .
H14 H 0.5966 0.1653 0.2015 0.025 Uiso 1 1 calc R . .
C15 C 0.45969(9) 0.17633(9) 0.20932(8) 0.0195(3) Uani 1 1 d . . .
H15 H 0.4514 0.2411 0.1877 0.023 Uiso 1 1 calc R . .
C16 C 0.66158(10) -0.09972(10) 0.28577(10) 0.0293(3) Uani 1 1 d . . .
H16A H 0.6317 -0.1204 0.3435 0.044 Uiso 1 1 calc R . .
H16B H 0.7272 -0.1192 0.2820 0.044 Uiso 1 1 calc R . .
H16C H 0.6361 -0.1264 0.2545 0.044 Uiso 1 1 calc R . .
C17 C -0.00570(11) 0.18813(11) -0.04432(9) 0.0260(3) Uani 1 1 d . . .
H17 H -0.0596 0.2208 -0.0179 0.031 Uiso 1 1 calc R . .
C18 C 0.04577(15) 0.25643(13) -0.11638(11) 0.0442(5) Uani 1 1 d . . .
H18A H 0.0658 0.2996 -0.0975 0.066 Uiso 1 1 calc R . .
H18B H 0.0059 0.2897 -0.1568 0.066 Uiso 1 1 calc R . .
H18C H 0.0991 0.2244 -0.1418 0.066 Uiso 1 1 calc R . .
C19 C -0.03692(11) 0.11684(12) -0.06754(10) 0.0307(3) Uani 1 1 d . . .
H19A H 0.0163 0.0817 -0.0895 0.046 Uiso 1 1 calc R . .
H19B H -0.0757 0.1469 -0.1094 0.046 Uiso 1 1 calc R . .
H19C H -0.0716 0.0757 -0.0188 0.046 Uiso 1 1 calc R . .
C20 C -0.06005(10) 0.35785(11) 0.22021(10) 0.0269(3) Uani 1 1 d . . .
H20 H -0.0232 0.3194 0.2634 0.032 Uiso 1 1 calc R . .
C21 C -0.14222(12) 0.31190(15) 0.22933(13) 0.0452(5) Uani 1 1 d . . .
H21A H -0.1785 0.3495 0.1870 0.068 Uiso 1 1 calc R . .
H21B H -0.1794 0.3044 0.2839 0.068 Uiso 1 1 calc R . .
H21C H -0.1224 0.2519 0.2230 0.068 Uiso 1 1 calc R . .
C22 C -0.08380(13) 0.45301(13) 0.22548(12) 0.0437(4) Uani 1 1 d . . .
H22A H -0.0276 0.4794 0.2185 0.066 Uiso 1 1 calc R . .
H22B H -0.1208 0.4500 0.2792 0.066 Uiso 1 1 calc R . .
H22C H -0.1183 0.4913 0.1821 0.066 Uiso 1 1 calc R . .
C23 C 0.28877(9) 0.28494(9) 0.28922(8) 0.0152(2) Uani 1 1 d . . .
C24 C 0.33229(9) 0.36422(9) 0.25655(8) 0.0171(3) Uani 1 1 d . . .
C25 C 0.35840(9) 0.40248(9) 0.30705(8) 0.0184(3) Uani 1 1 d . . .
H25 H 0.3904 0.4549 0.2835 0.022 Uiso 1 1 calc R . .
C26 C 0.33696(9) 0.36305(9) 0.39162(8) 0.0178(3) Uani 1 1 d . . .
C27 C 0.29103(9) 0.28325(9) 0.42850(8) 0.0164(3) Uani 1 1 d . . .
C28 C 0.27105(9) 0.24608(9) 0.37424(8) 0.0154(2) Uani 1 1 d . . .
C29 C 0.26018(9) 0.24094(9) 0.51696(8) 0.0179(3) Uani 1 1 d . . .
C30 C 0.22155(10) 0.15592(9) 0.54010(8) 0.0205(3) Uani 1 1 d . . .
H30 H 0.2065 0.1218 0.5968 0.025 Uiso 1 1 calc R . .
C31 C 0.20624(9) 0.12356(9) 0.48416(8) 0.0179(3) Uani 1 1 d . . .
C32 C 0.16315(10) 0.04061(9) 0.50208(8) 0.0192(3) Uani 1 1 d . . .
C33 C 0.17303(10) -0.00212(10) 0.44438(9) 0.0236(3) Uani 1 1 d . . .
H33 H 0.2068 0.0238 0.3910 0.028 Uiso 1 1 calc R . .
C34 C 0.13443(11) -0.08224(10) 0.46303(9) 0.0257(3) Uani 1 1 d . . .
H34 H 0.1427 -0.1110 0.4228 0.031 Uiso 1 1 calc R . .
C35 C 0.08394(10) -0.11996(9) 0.54021(9) 0.0220(3) Uani 1 1 d . . .
C36 C 0.07086(13) -0.07578(12) 0.59749(10) 0.0363(4) Uani 1 1 d . . .
H36 H 0.0348 -0.1001 0.6501 0.044 Uiso 1 1 calc R . .
C37 C 0.10988(13) 0.00312(11) 0.57851(9) 0.0360(4) Uani 1 1 d . . .
H37 H 0.1003 0.0325 0.6183 0.043 Uiso 1 1 calc R . .
C38 C 0.05899(10) -0.25352(10) 0.51486(9) 0.0240(3) Uani 1 1 d . . .
H38 H 0.0549 -0.2143 0.4568 0.029 Uiso 1 1 calc R . .
C39 C -0.01704(11) -0.31448(11) 0.54871(11) 0.0322(4) Uani 1 1 d . . .
H39A H -0.0146 -0.3506 0.6064 0.048 Uiso 1 1 calc R . .
H39B H -0.0097 -0.3555 0.5169 0.048 Uiso 1 1 calc R . .
H39C H -0.0760 -0.2767 0.5447 0.048 Uiso 1 1 calc R . .
C40 C 0.15177(12) -0.30767(12) 0.51852(12) 0.0391(4) Uani 1 1 d . . .
H40A H 0.1985 -0.2658 0.5013 0.059 Uiso 1 1 calc R . .
H40B H 0.1630 -0.3437 0.4818 0.059 Uiso 1 1 calc R . .
H40C H 0.1542 -0.3487 0.5749 0.059 Uiso 1 1 calc R . .
C41 C 0.39517(11) 0.47845(10) 0.13281(9) 0.0254(3) Uani 1 1 d . . .
H41A H 0.3664 0.5273 0.1550 0.038 Uiso 1 1 calc R . .
H41B H 0.3943 0.4996 0.0737 0.038 Uiso 1 1 calc R . .
H41C H 0.4584 0.4619 0.1420 0.038 Uiso 1 1 calc R . .
C42 C 0.38576(14) 0.48684(11) 0.41225(10) 0.0373(4) Uani 1 1 d . . .
H42A H 0.4424 0.4874 0.3723 0.056 Uiso 1 1 calc R . .
H42B H 0.3961 0.5041 0.4571 0.056 Uiso 1 1 calc R . .
H42C H 0.3381 0.5304 0.3851 0.056 Uiso 1 1 calc R . .
C43 C 0.35742(9) 0.77518(9) 0.35565(8) 0.0163(3) Uani 1 1 d . . .
C44 C 0.37918(9) 0.80447(9) 0.41374(8) 0.0186(3) Uani 1 1 d . . .
H44 H 0.3379 0.8457 0.4364 0.022 Uiso 1 1 calc R . .
C45 C 0.46352(10) 0.77095(10) 0.43713(8) 0.0209(3) Uani 1 1 d . . .
C46 C 0.52449(10) 0.71101(10) 0.40289(9) 0.0216(3) Uani 1 1 d . . .
H46 H 0.5826 0.6900 0.4188 0.026 Uiso 1 1 calc R . .
C47 C 0.50065(9) 0.68223(9) 0.34613(9) 0.0198(3) Uani 1 1 d . . .
C48 C 0.41409(9) 0.71402(9) 0.32060(8) 0.0168(3) Uani 1 1 d . . .
C49 C 0.38091(9) 0.68473(9) 0.26288(8) 0.0163(3) Uani 1 1 d . . .
C50 C 0.28634(9) 0.72123(9) 0.25143(8) 0.0152(2) Uani 1 1 d . . .
C51 C 0.23816(9) 0.78182(9) 0.28616(8) 0.0157(3) Uani 1 1 d . . .
C52 C 0.14499(9) 0.82681(9) 0.27623(8) 0.0167(3) Uani 1 1 d . . .
C53 C 0.07115(9) 0.77572(9) 0.29805(8) 0.0188(3) Uani 1 1 d . . .
H53 H 0.0808 0.7110 0.3194 0.023 Uiso 1 1 calc R . .
C54 C -0.01561(9) 0.81898(9) 0.28872(8) 0.0196(3) Uani 1 1 d . . .
H54 H -0.0656 0.7841 0.3047 0.023 Uiso 1 1 calc R . .
C55 C -0.02982(9) 0.91404(9) 0.25581(8) 0.0179(3) Uani 1 1 d . . .
C56 C 0.04257(9) 0.96552(9) 0.23506(8) 0.0198(3) Uani 1 1 d . . .
H56 H 0.0328 1.0303 0.2136 0.024 Uiso 1 1 calc R . .
C57 C 0.12920(9) 0.92166(9) 0.24588(8) 0.0195(3) Uani 1 1 d . . .
H57 H 0.1785 0.9569 0.2324 0.023 Uiso 1 1 calc R . .
C58 C -0.13361(10) 1.04729(10) 0.20658(10) 0.0275(3) Uani 1 1 d . . .
H58A H -0.1158 1.0792 0.2380 0.041 Uiso 1 1 calc R . .
H58B H -0.1985 1.0646 0.2034 0.041 Uiso 1 1 calc R . .
H58C H -0.0975 1.0641 0.1510 0.041 Uiso 1 1 calc R . .
C59 C 0.44039(11) 0.85491(12) 0.53208(10) 0.0317(4) Uani 1 1 d . . .
H59 H 0.4119 0.9088 0.4910 0.038 Uiso 1 1 calc R . .
C60 C 0.36744(16) 0.80708(19) 0.59848(12) 0.0601(6) Uani 1 1 d . . .
H60A H 0.3275 0.7859 0.5742 0.090 Uiso 1 1 calc R . .
H60B H 0.3315 0.8495 0.6258 0.090 Uiso 1 1 calc R . .
H60C H 0.3957 0.7546 0.6388 0.090 Uiso 1 1 calc R . .
C61 C 0.50767(13) 0.88561(14) 0.56616(12) 0.0436(5) Uani 1 1 d . . .
H61A H 0.5337 0.8330 0.6079 0.065 Uiso 1 1 calc R . .
H61B H 0.4760 0.9316 0.5910 0.065 Uiso 1 1 calc R . .
H61C H 0.5566 0.9120 0.5215 0.065 Uiso 1 1 calc R . .
C62 C 0.64417(10) 0.58566(11) 0.33336(11) 0.0309(3) Uani 1 1 d . . .
H62 H 0.6444 0.5821 0.3908 0.037 Uiso 1 1 calc R . .
C63 C 0.71238(12) 0.64634(13) 0.27482(13) 0.0428(4) Uani 1 1 d . . .
H63A H 0.7129 0.6485 0.2188 0.064 Uiso 1 1 calc R . .
H63B H 0.7730 0.6224 0.2891 0.064 Uiso 1 1 calc R . .
H63C H 0.6961 0.7080 0.2781 0.064 Uiso 1 1 calc R . .
C64 C 0.66113(15) 0.49032(14) 0.3276(2) 0.0667(7) Uani 1 1 d . . .
H64A H 0.6117 0.4549 0.3636 0.100 Uiso 1 1 calc R . .
H64B H 0.7194 0.4601 0.3449 0.100 Uiso 1 1 calc R . .
H64C H 0.6633 0.4944 0.2708 0.100 Uiso 1 1 calc R . .
C65 C 0.24953(9) 0.69367(9) 0.19394(8) 0.0153(2) Uani 1 1 d . . .
C66 C 0.20624(9) 0.61511(9) 0.21917(8) 0.0161(3) Uani 1 1 d . . .
C67 C 0.17804(9) 0.58652(9) 0.16314(8) 0.0184(3) Uani 1 1 d . . .
H67 H 0.1485 0.5328 0.1818 0.022 Uiso 1 1 calc R . .
C68 C 0.19379(9) 0.63760(9) 0.08009(8) 0.0184(3) Uani 1 1 d . . .
C69 C 0.23607(9) 0.71937(9) 0.05085(8) 0.0175(3) Uani 1 1 d . . .
C70 C 0.26149(9) 0.74425(9) 0.11056(8) 0.0158(3) Uani 1 1 d . . .
C71 C 0.25226(10) 0.77986(10) -0.03542(8) 0.0212(3) Uani 1 1 d . . .
C72 C 0.28569(10) 0.86489(9) -0.04785(8) 0.0203(3) Uani 1 1 d . . .
H72 H 0.2923 0.9091 -0.1014 0.024 Uiso 1 1 calc R . .
C73 C 0.30777(9) 0.88386(9) 0.01305(8) 0.0178(3) Uani 1 1 d . . .
C74 C 0.34171(9) 0.96740(9) 0.00772(8) 0.0192(3) Uani 1 1 d . . .
C75 C 0.38667(10) 0.96792(9) 0.06834(8) 0.0203(3) Uani 1 1 d . . .
H75 H 0.3962 0.9134 0.1129 0.024 Uiso 1 1 calc R . .
C76 C 0.41711(10) 1.04650(10) 0.06404(9) 0.0228(3) Uani 1 1 d . . .
H76 H 0.4488 1.0453 0.1050 0.027 Uiso 1 1 calc R . .
C77 C 0.40191(10) 1.12785(10) 0.00029(9) 0.0247(3) Uani 1 1 d . . .
C78 C 0.35848(11) 1.12867(10) -0.06138(9) 0.0284(3) Uani 1 1 d . . .
H78 H 0.3491 1.1834 -0.1059 0.034 Uiso 1 1 calc R . .
C79 C 0.32903(11) 1.04854(10) -0.05718(9) 0.0250(3) Uani 1 1 d . . .
H79 H 0.2997 1.0491 -0.0994 0.030 Uiso 1 1 calc R . .
C80 C 0.41071(12) 1.29220(10) -0.04995(10) 0.0340(4) Uani 1 1 d . . .
H80 H 0.4238 1.2932 -0.1081 0.041 Uiso 1 1 calc R . .
C81 C 0.31146(14) 1.32532(12) -0.02704(13) 0.0486(5) Uani 1 1 d . . .
H81A H 0.2729 1.2850 -0.0322 0.073 Uiso 1 1 calc R . .
H81B H 0.2977 1.3876 -0.0639 0.073 Uiso 1 1 calc R . .
H81C H 0.2994 1.3249 0.0298 0.073 Uiso 1 1 calc R . .
C82 C 0.47333(14) 1.34919(12) -0.03866(12) 0.0449(5) Uani 1 1 d . . .
H82A H 0.4631 1.3444 0.0193 0.067 Uiso 1 1 calc R . .
H82B H 0.4606 1.4131 -0.0725 0.067 Uiso 1 1 calc R . .
H82C H 0.5369 1.3270 -0.0555 0.067 Uiso 1 1 calc R . .
C83 C 0.13694(10) 0.49709(10) 0.33466(9) 0.0218(3) Uani 1 1 d . . .
H83A H 0.0767 0.5200 0.3192 0.033 Uiso 1 1 calc R . .
H83B H 0.1306 0.4738 0.3947 0.033 Uiso 1 1 calc R . .
H83C H 0.1647 0.4478 0.3127 0.033 Uiso 1 1 calc R . .
C84 C 0.13058(15) 0.53001(12) 0.04708(10) 0.0401(4) Uani 1 1 d . . .
H84A H 0.1745 0.4794 0.0721 0.060 Uiso 1 1 calc R . .
H84B H 0.1168 0.5216 -0.0010 0.060 Uiso 1 1 calc R . .
H84C H 0.0744 0.5313 0.0872 0.060 Uiso 1 1 calc R . .
O21 O 0.18971(9) 0.45727(8) 0.54039(9) 0.0465(3) Uani 1 1 d . . .
H21 H 0.2237 0.4087 0.5409 0.070 Uiso 1 1 calc R . .
C85 C 0.10487(12) 0.43632(14) 0.58853(12) 0.0421(4) Uani 1 1 d . . .
H85A H 0.1122 0.3772 0.6321 0.063 Uiso 1 1 d R . .
H85B H 0.0641 0.4333 0.5541 0.063 Uiso 1 1 d R . .
H85C H 0.0787 0.4837 0.6132 0.063 Uiso 1 1 d R . .
O22 O 0.32290(13) 0.58253(10) 0.89433(10) 0.0653(4) Uani 1 1 d . . .
H22 H 0.2885 0.6189 0.9158 0.098 Uiso 1 1 calc R . .
C86 C 0.37474(16) 0.63156(18) 0.82156(16) 0.0675(7) Uani 1 1 d . . .
H86A H 0.3358 0.6831 0.7904 0.101 Uiso 1 1 d R . .
H86B H 0.4014 0.5917 0.7889 0.101 Uiso 1 1 d R . .
H86C H 0.4236 0.6546 0.8340 0.101 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.3675(16) . ?
O1 C20 1.4578(18) . ?
O2 C3 1.3602(15) . ?
O2 C17 1.4538(17) . ?
O3 C9 1.3665(15) . ?
O3 C1 1.3734(16) . ?
O4 C7 1.2308(16) . ?
O5 C13 1.3659(17) . ?
O5 C16 1.4313(18) . ?
O6 C24 1.3564(16) . ?
O6 C41 1.4376(16) . ?
O7 C26 1.3541(15) . ?
O7 C42 1.4333(17) . ?
O8 C31 1.3586(16) . ?
O8 C28 1.3768(15) . ?
O9 C29 1.2421(16) . ?
O10 C35 1.3604(16) . ?
O10 C38 1.4424(17) . ?
O11 C45 1.3564(16) . ?
O11 C59 1.4445(19) . ?
O12 C47 1.3517(17) . ?
O12 C62 1.4502(18) . ?
O13 C51 1.3710(15) . ?
O13 C43 1.3755(16) . ?
O14 C49 1.2266(16) . ?
O15 C55 1.3667(16) . ?
O15 C58 1.4384(18) . ?
O16 C66 1.3593(15) . ?
O16 C83 1.4353(15) . ?
O17 C68 1.3547(15) . ?
O17 C84 1.4350(17) . ?
O18 C73 1.3636(16) . ?
O18 C70 1.3700(15) . ?
O19 C71 1.2359(16) . ?
O20 C77 1.3586(16) . ?
O20 C80 1.448(2) . ?
C1 C2 1.3879(17) . ?
C1 C6 1.4015(18) . ?
C2 C3 1.3843(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.4019(19) . ?
C4 C5 1.3832(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4189(19) . ?
C6 C7 1.4693(17) . ?
C7 C8 1.4681(18) . ?
C8 C9 1.3471(18) . ?
C8 C23 1.4847(16) . ?
C9 C10 1.4710(18) . ?
C10 C11 1.3918(19) . ?
C10 C15 1.4019(18) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3906(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(2) . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.506(2) . ?
C17 C19 1.512(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.504(2) . ?
C20 C22 1.513(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.3887(18) . ?
C23 C24 1.3957(18) . ?
C24 C25 1.4021(18) . ?
C25 C26 1.3855(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.4229(18) . ?
C27 C28 1.4035(17) . ?
C27 C29 1.4660(18) . ?
C29 C30 1.4493(18) . ?
C30 C31 1.3474(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.4724(18) . ?
C32 C33 1.3853(18) . ?
C32 C37 1.392(2) . ?
C33 C34 1.3925(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C36 C37 1.377(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C40 1.507(2) . ?
C38 C39 1.515(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.3929(17) . ?
C43 C48 1.3946(18) . ?
C44 C45 1.3844(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(2) . ?
C46 C47 1.3812(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.4279(19) . ?
C48 C49 1.4754(17) . ?
C49 C50 1.4728(18) . ?
C50 C51 1.3398(18) . ?
C50 C65 1.4863(16) . ?
C51 C52 1.4768(18) . ?
C52 C57 1.3920(19) . ?
C52 C53 1.4021(18) . ?
C53 C54 1.381(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.3958(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.3898(19) . ?
C56 C57 1.3865(19) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.501(3) . ?
C59 C61 1.521(2) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.492(3) . ?
C62 C64 1.518(3) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.3906(18) . ?
C65 C66 1.3927(17) . ?
C66 C67 1.4010(17) . ?
C67 C68 1.3886(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.4216(18) . ?
C69 C70 1.4023(17) . ?
C69 C71 1.4738(19) . ?
C71 C72 1.4488(18) . ?
C72 C73 1.3428(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.4687(18) . ?
C74 C79 1.395(2) . ?
C74 C75 1.3998(19) . ?
C75 C76 1.3748(19) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(2) . ?
C78 C79 1.391(2) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C82 1.512(2) . ?
C80 C81 1.512(3) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O21 C85 1.395(2) . ?
O21 H21 0.8400 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O22 C86 1.387(3) . ?
O22 H22 0.8400 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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
C5 O1 C20 115.93(11) . . ?
C3 O2 C17 118.63(11) . . ?
C9 O3 C1 119.71(10) . . ?
C13 O5 C16 117.06(11) . . ?
C24 O6 C41 119.10(11) . . ?
C26 O7 C42 117.63(11) . . ?
C31 O8 C28 120.10(10) . . ?
C35 O10 C38 119.50(11) . . ?
C45 O11 C59 120.21(11) . . ?
C47 O12 C62 120.38(11) . . ?
C51 O13 C43 119.70(10) . . ?
C55 O15 C58 117.33(11) . . ?
C66 O16 C83 118.35(10) . . ?
C68 O17 C84 118.19(11) . . ?
C73 O18 C70 120.14(10) . . ?
C77 O20 C80 120.90(13) . . ?
O3 C1 C2 113.94(11) . . ?
O3 C1 C6 122.16(11) . . ?
C2 C1 C6 123.85(12) . . ?
C3 C2 C1 118.38(12) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O2 C3 C2 115.34(12) . . ?
O2 C3 C4 124.24(12) . . ?
C2 C3 C4 120.36(12) . . ?
C5 C4 C3 120.11(13) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O1 C5 C4 116.90(12) . . ?
O1 C5 C6 121.54(11) . . ?
C4 C5 C6 121.47(12) . . ?
C1 C6 C5 115.82(11) . . ?
C1 C6 C7 118.98(12) . . ?
C5 C6 C7 125.07(12) . . ?
O4 C7 C8 120.65(11) . . ?
O4 C7 C6 124.29(12) . . ?
C8 C7 C6 115.06(11) . . ?
C9 C8 C7 121.44(11) . . ?
C9 C8 C23 121.99(12) . . ?
C7 C8 C23 116.48(11) . . ?
C8 C9 O3 122.42(12) . . ?
C8 C9 C10 126.80(12) . . ?
O3 C9 C10 110.75(11) . . ?
C11 C10 C15 118.76(12) . . ?
C11 C10 C9 121.34(12) . . ?
C15 C10 C9 119.69(12) . . ?
C12 C11 C10 121.07(12) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.39(13) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O5 C13 C12 124.19(13) . . ?
O5 C13 C14 115.60(12) . . ?
C12 C13 C14 120.21(13) . . ?
C15 C14 C13 119.86(12) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.70(13) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 109.74(13) . . ?
O2 C17 C19 105.30(12) . . ?
C18 C17 C19 113.08(13) . . ?
O2 C17 H17 109.5 . . ?
C18 C17 H17 109.5 . . ?
C19 C17 H17 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 110.20(13) . . ?
O1 C20 C22 105.06(13) . . ?
C21 C20 C22 113.40(15) . . ?
O1 C20 H20 109.3 . . ?
C21 C20 H20 109.3 . . ?
C22 C20 H20 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.13(11) . . ?
C28 C23 C8 120.59(11) . . ?
C24 C23 C8 121.83(11) . . ?
O6 C24 C23 114.35(11) . . ?
O6 C24 C25 123.98(12) . . ?
C23 C24 C25 121.67(12) . . ?
C26 C25 C24 119.26(12) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O7 C26 C25 123.08(12) . . ?
O7 C26 C27 115.35(11) . . ?
C25 C26 C27 121.57(12) . . ?
C28 C27 C26 116.04(12) . . ?
C28 C27 C29 118.83(11) . . ?
C26 C27 C29 125.06(11) . . ?
O8 C28 C23 114.03(11) . . ?
O8 C28 C27 121.74(11) . . ?
C23 C28 C27 124.21(12) . . ?
O9 C29 C30 120.41(12) . . ?
O9 C29 C27 124.78(12) . . ?
C30 C29 C27 114.79(11) . . ?
C31 C30 C29 122.40(12) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 O8 121.67(12) . . ?
C30 C31 C32 126.05(12) . . ?
O8 C31 C32 112.26(11) . . ?
C33 C32 C37 117.84(13) . . ?
C33 C32 C31 121.93(12) . . ?
C37 C32 C31 120.23(12) . . ?
C32 C33 C34 121.34(13) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 119.91(13) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
O10 C35 C34 125.86(12) . . ?
O10 C35 C36 114.96(12) . . ?
C34 C35 C36 119.15(13) . . ?
C37 C36 C35 120.38(14) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 121.30(14) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
O10 C38 C40 110.61(13) . . ?
O10 C38 C39 104.83(12) . . ?
C40 C38 C39 112.08(13) . . ?
O10 C38 H38 109.7 . . ?
C40 C38 H38 109.7 . . ?
C39 C38 H38 109.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C43 C44 113.38(11) . . ?
O13 C43 C48 122.10(11) . . ?
C44 C43 C48 124.52(12) . . ?
C45 C44 C43 117.19(12) . . ?
C45 C44 H44 121.4 . . ?
C43 C44 H44 121.4 . . ?
O11 C45 C44 124.75(13) . . ?
O11 C45 C46 114.07(12) . . ?
C44 C45 C46 121.15(12) . . ?
C47 C46 C45 120.40(13) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
O12 C47 C46 123.88(12) . . ?
O12 C47 C48 115.46(12) . . ?
C46 C47 C48 120.64(12) . . ?
C43 C48 C47 116.07(11) . . ?
C43 C48 C49 119.15(12) . . ?
C47 C48 C49 124.75(12) . . ?
O14 C49 C50 120.44(11) . . ?
O14 C49 C48 124.92(12) . . ?
C50 C49 C48 114.64(11) . . ?
C51 C50 C49 121.61(11) . . ?
C51 C50 C65 121.41(12) . . ?
C49 C50 C65 116.79(11) . . ?
C50 C51 O13 122.37(12) . . ?
C50 C51 C52 126.88(11) . . ?
O13 C51 C52 110.72(11) . . ?
C57 C52 C53 118.90(12) . . ?
C57 C52 C51 119.89(12) . . ?
C53 C52 C51 121.21(12) . . ?
C54 C53 C52 120.41(13) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.96(12) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
O15 C55 C56 124.21(12) . . ?
O15 C55 C54 115.61(12) . . ?
C56 C55 C54 120.17(12) . . ?
C57 C56 C55 119.50(13) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C52 121.01(12) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
O15 C58 H58A 109.5 . . ?
O15 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O15 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O11 C59 C60 111.03(16) . . ?
O11 C59 C61 104.15(13) . . ?
C60 C59 C61 112.18(15) . . ?
O11 C59 H59 109.8 . . ?
C60 C59 H59 109.8 . . ?
C61 C59 H59 109.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O12 C62 C63 109.29(14) . . ?
O12 C62 C64 105.35(14) . . ?
C63 C62 C64 112.62(17) . . ?
O12 C62 H62 109.8 . . ?
C63 C62 H62 109.8 . . ?
C64 C62 H62 109.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.01(11) . . ?
C70 C65 C50 120.32(11) . . ?
C66 C65 C50 122.60(11) . . ?
O16 C66 C65 114.54(11) . . ?
O16 C66 C67 123.65(11) . . ?
C65 C66 C67 121.81(12) . . ?
C68 C67 C66 119.27(12) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
O17 C68 C67 122.91(12) . . ?
O17 C68 C69 115.61(11) . . ?
C67 C68 C69 121.46(12) . . ?
C70 C69 C68 116.05(12) . . ?
C70 C69 C71 118.57(12) . . ?
C68 C69 C71 125.35(12) . . ?
O18 C70 C65 113.61(11) . . ?
O18 C70 C69 122.05(11) . . ?
C65 C70 C69 124.34(12) . . ?
O19 C71 C72 121.21(13) . . ?
O19 C71 C69 124.19(13) . . ?
C72 C71 C69 114.61(11) . . ?
C73 C72 C71 122.84(12) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C72 C73 O18 121.30(12) . . ?
C72 C73 C74 127.53(12) . . ?
O18 C73 C74 111.17(11) . . ?
C79 C74 C75 118.26(12) . . ?
C79 C74 C73 120.99(12) . . ?
C75 C74 C73 120.75(12) . . ?
C76 C75 C74 120.73(13) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 120.66(13) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
O20 C77 C76 114.65(13) . . ?
O20 C77 C78 125.76(14) . . ?
C76 C77 C78 119.58(13) . . ?
C79 C78 C77 119.35(14) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C74 121.37(14) . . ?
C78 C79 H79 119.3 . . ?
C74 C79 H79 119.3 . . ?
O20 C80 C82 104.43(15) . . ?
O20 C80 C81 110.66(13) . . ?
C82 C80 C81 111.63(15) . . ?
O20 C80 H80 110.0 . . ?
C82 C80 H80 110.0 . . ?
C81 C80 H80 110.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O16 C83 H83A 109.5 . . ?
O16 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O16 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O17 C84 H84A 109.5 . . ?
O17 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O17 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O21 H21 109.5 . . ?
O21 C85 H85A 109.5 . . ?
O21 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O21 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 O22 H22 109.5 . . ?
O22 C86 H86A 109.5 . . ?
O22 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O22 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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
C9 O3 C1 C2 172.05(11) . . . . ?
C9 O3 C1 C6 -5.51(18) . . . . ?
O3 C1 C2 C3 -178.21(11) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C17 O2 C3 C2 -159.21(12) . . . . ?
C17 O2 C3 C4 23.6(2) . . . . ?
C1 C2 C3 O2 -177.79(12) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
O2 C3 C4 C5 177.76(13) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C20 O1 C5 C4 109.17(14) . . . . ?
C20 O1 C5 C6 -74.30(16) . . . . ?
C3 C4 C5 O1 176.77(12) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
O3 C1 C6 C5 178.87(11) . . . . ?
C2 C1 C6 C5 1.55(19) . . . . ?
O3 C1 C6 C7 2.81(18) . . . . ?
C2 C1 C6 C7 -174.51(12) . . . . ?
O1 C5 C6 C1 -177.67(12) . . . . ?
C4 C5 C6 C1 -1.29(19) . . . . ?
O1 C5 C6 C7 -1.9(2) . . . . ?
C4 C5 C6 C7 174.50(13) . . . . ?
C1 C6 C7 O4 179.23(12) . . . . ?
C5 C6 C7 O4 3.6(2) . . . . ?
C1 C6 C7 C8 0.06(17) . . . . ?
C5 C6 C7 C8 -175.61(12) . . . . ?
O4 C7 C8 C9 -179.43(12) . . . . ?
C6 C7 C8 C9 -0.22(18) . . . . ?
O4 C7 C8 C23 3.95(18) . . . . ?
C6 C7 C8 C23 -176.84(11) . . . . ?
C7 C8 C9 O3 -2.49(19) . . . . ?
C23 C8 C9 O3 173.94(11) . . . . ?
C7 C8 C9 C10 175.62(12) . . . . ?
C23 C8 C9 C10 -8.0(2) . . . . ?
C1 O3 C9 C8 5.35(18) . . . . ?
C1 O3 C9 C10 -173.03(10) . . . . ?
C8 C9 C10 C11 133.88(14) . . . . ?
O3 C9 C10 C11 -47.83(16) . . . . ?
C8 C9 C10 C15 -51.37(19) . . . . ?
O3 C9 C10 C15 126.92(12) . . . . ?
C15 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C12 174.52(12) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C16 O5 C13 C12 -1.6(2) . . . . ?
C16 O5 C13 C14 179.12(13) . . . . ?
C11 C12 C13 O5 -178.21(12) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
O5 C13 C14 C15 178.43(12) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C10 0.1(2) . . . . ?
C11 C10 C15 C14 0.45(19) . . . . ?
C9 C10 C15 C14 -174.44(12) . . . . ?
C3 O2 C17 C18 73.18(16) . . . . ?
C3 O2 C17 C19 -164.81(12) . . . . ?
C5 O1 C20 C21 -76.44(16) . . . . ?
C5 O1 C20 C22 161.05(13) . . . . ?
C9 C8 C23 C28 -82.61(17) . . . . ?
C7 C8 C23 C28 93.99(15) . . . . ?
C9 C8 C23 C24 105.30(15) . . . . ?
C7 C8 C23 C24 -78.11(16) . . . . ?
C41 O6 C24 C23 -176.20(12) . . . . ?
C41 O6 C24 C25 4.2(2) . . . . ?
C28 C23 C24 O6 -178.64(11) . . . . ?
C8 C23 C24 O6 -6.28(18) . . . . ?
C28 C23 C24 C25 0.96(19) . . . . ?
C8 C23 C24 C25 173.32(12) . . . . ?
O6 C24 C25 C26 176.65(12) . . . . ?
C23 C24 C25 C26 -2.9(2) . . . . ?
C42 O7 C26 C25 12.8(2) . . . . ?
C42 O7 C26 C27 -167.04(13) . . . . ?
C24 C25 C26 O7 -178.22(12) . . . . ?
C24 C25 C26 C27 1.6(2) . . . . ?
O7 C26 C27 C28 -178.67(11) . . . . ?
C25 C26 C27 C28 1.51(19) . . . . ?
O7 C26 C27 C29 4.3(2) . . . . ?
C25 C26 C27 C29 -175.49(13) . . . . ?
C31 O8 C28 C23 -179.03(11) . . . . ?
C31 O8 C28 C27 -0.93(18) . . . . ?
C24 C23 C28 O8 -179.52(11) . . . . ?
C8 C23 C28 O8 8.03(18) . . . . ?
C24 C23 C28 C27 2.4(2) . . . . ?
C8 C23 C28 C27 -170.02(12) . . . . ?
C26 C27 C28 O8 178.47(11) . . . . ?
C29 C27 C28 O8 -4.33(19) . . . . ?
C26 C27 C28 C23 -3.62(19) . . . . ?
C29 C27 C28 C23 173.58(12) . . . . ?
C28 C27 C29 O9 -170.21(13) . . . . ?
C26 C27 C29 O9 6.7(2) . . . . ?
C28 C27 C29 C30 7.79(18) . . . . ?
C26 C27 C29 C30 -175.28(13) . . . . ?
O9 C29 C30 C31 171.28(13) . . . . ?
C27 C29 C30 C31 -6.8(2) . . . . ?
C29 C30 C31 O8 1.9(2) . . . . ?
C29 C30 C31 C32 -176.69(13) . . . . ?
C28 O8 C31 C30 2.24(19) . . . . ?
C28 O8 C31 C32 -178.96(11) . . . . ?
C30 C31 C32 C33 -161.13(15) . . . . ?
O8 C31 C32 C33 20.13(19) . . . . ?
C30 C31 C32 C37 19.5(2) . . . . ?
O8 C31 C32 C37 -159.25(14) . . . . ?
C37 C32 C33 C34 -2.8(2) . . . . ?
C31 C32 C33 C34 177.83(14) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C38 O10 C35 C34 8.4(2) . . . . ?
C38 O10 C35 C36 -173.56(15) . . . . ?
C33 C34 C35 O10 179.46(15) . . . . ?
C33 C34 C35 C36 1.4(2) . . . . ?
O10 C35 C36 C37 179.89(16) . . . . ?
C34 C35 C36 C37 -1.9(3) . . . . ?
C35 C36 C37 C32 0.0(3) . . . . ?
C33 C32 C37 C36 2.3(3) . . . . ?
C31 C32 C37 C36 -178.25(16) . . . . ?
C35 O10 C38 C40 75.40(16) . . . . ?
C35 O10 C38 C39 -163.60(13) . . . . ?
C51 O13 C43 C44 -172.76(11) . . . . ?
C51 O13 C43 C48 6.88(18) . . . . ?
O13 C43 C44 C45 -179.57(11) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?
C59 O11 C45 C44 2.3(2) . . . . ?
C59 O11 C45 C46 -179.71(13) . . . . ?
C43 C44 C45 O11 178.62(13) . . . . ?
C43 C44 C45 C46 0.7(2) . . . . ?
O11 C45 C46 C47 -179.65(13) . . . . ?
C44 C45 C46 C47 -1.6(2) . . . . ?
C62 O12 C47 C46 -2.1(2) . . . . ?
C62 O12 C47 C48 179.43(13) . . . . ?
C45 C46 C47 O12 -177.54(13) . . . . ?
C45 C46 C47 C48 0.9(2) . . . . ?
O13 C43 C48 C47 178.97(12) . . . . ?
C44 C43 C48 C47 -1.4(2) . . . . ?
O13 C43 C48 C49 -2.79(19) . . . . ?
C44 C43 C48 C49 176.81(12) . . . . ?
O12 C47 C48 C43 179.10(12) . . . . ?
C46 C47 C48 C43 0.56(19) . . . . ?
O12 C47 C48 C49 1.0(2) . . . . ?
C46 C47 C48 C49 -177.57(13) . . . . ?
C43 C48 C49 O14 177.96(13) . . . . ?
C47 C48 C49 O14 -4.0(2) . . . . ?
C43 C48 C49 C50 -2.98(17) . . . . ?
C47 C48 C49 C50 175.10(12) . . . . ?
O14 C49 C50 C51 -175.84(13) . . . . ?
C48 C49 C50 C51 5.05(18) . . . . ?
O14 C49 C50 C65 -0.81(18) . . . . ?
C48 C49 C50 C65 -179.92(11) . . . . ?
C49 C50 C51 O13 -1.31(19) . . . . ?
C65 C50 C51 O13 -176.10(11) . . . . ?
C49 C50 C51 C52 176.76(12) . . . . ?
C65 C50 C51 C52 2.0(2) . . . . ?
C43 O13 C51 C50 -4.80(18) . . . . ?
C43 O13 C51 C52 176.85(11) . . . . ?
C50 C51 C52 C57 -121.78(15) . . . . ?
O13 C51 C52 C57 56.47(15) . . . . ?
C50 C51 C52 C53 59.20(19) . . . . ?
O13 C51 C52 C53 -122.55(13) . . . . ?
C57 C52 C53 C54 0.64(19) . . . . ?
C51 C52 C53 C54 179.67(12) . . . . ?
C52 C53 C54 C55 1.3(2) . . . . ?
C58 O15 C55 C56 5.58(19) . . . . ?
C58 O15 C55 C54 -174.81(12) . . . . ?
C53 C54 C55 O15 178.11(12) . . . . ?
C53 C54 C55 C56 -2.3(2) . . . . ?
O15 C55 C56 C57 -179.22(12) . . . . ?
C54 C55 C56 C57 1.2(2) . . . . ?
C55 C56 C57 C52 0.8(2) . . . . ?
C53 C52 C57 C56 -1.73(19) . . . . ?
C51 C52 C57 C56 179.23(12) . . . . ?
C45 O11 C59 C60 75.42(18) . . . . ?
C45 O11 C59 C61 -163.65(14) . . . . ?
C47 O12 C62 C63 -89.68(17) . . . . ?
C47 O12 C62 C64 149.08(17) . . . . ?
C51 C50 C65 C70 86.93(16) . . . . ?
C49 C50 C65 C70 -88.10(15) . . . . ?
C51 C50 C65 C66 -96.33(16) . . . . ?
C49 C50 C65 C66 88.63(15) . . . . ?
C83 O16 C66 C65 169.97(12) . . . . ?
C83 O16 C66 C67 -9.77(19) . . . . ?
C70 C65 C66 O16 -178.05(11) . . . . ?
C50 C65 C66 O16 5.12(18) . . . . ?
C70 C65 C66 C67 1.70(19) . . . . ?
C50 C65 C66 C67 -175.14(12) . . . . ?
O16 C66 C67 C68 179.90(12) . . . . ?
C65 C66 C67 C68 0.2(2) . . . . ?
C84 O17 C68 C67 -4.9(2) . . . . ?
C84 O17 C68 C69 176.42(14) . . . . ?
C66 C67 C68 O17 179.94(12) . . . . ?
C66 C67 C68 C69 -1.4(2) . . . . ?
O17 C68 C69 C70 179.43(12) . . . . ?
C67 C68 C69 C70 0.7(2) . . . . ?
O17 C68 C69 C71 1.3(2) . . . . ?
C67 C68 C69 C71 -177.45(13) . . . . ?
C73 O18 C70 C65 -173.67(11) . . . . ?
C73 O18 C70 C69 5.50(19) . . . . ?
C66 C65 C70 O18 176.64(11) . . . . ?
C50 C65 C70 O18 -6.45(18) . . . . ?
C66 C65 C70 C69 -2.5(2) . . . . ?
C50 C65 C70 C69 174.40(12) . . . . ?
C68 C69 C70 O18 -177.74(12) . . . . ?
C71 C69 C70 O18 0.5(2) . . . . ?
C68 C69 C70 C65 1.3(2) . . . . ?
C71 C69 C70 C65 179.62(13) . . . . ?
C70 C69 C71 O19 174.36(14) . . . . ?
C68 C69 C71 O19 -7.5(2) . . . . ?
C70 C69 C71 C72 -5.71(19) . . . . ?
C68 C69 C71 C72 172.39(13) . . . . ?
O19 C71 C72 C73 -174.53(15) . . . . ?
C69 C71 C72 C73 5.5(2) . . . . ?
C71 C72 C73 O18 0.2(2) . . . . ?
C71 C72 C73 C74 -179.69(13) . . . . ?
C70 O18 C73 C72 -5.92(19) . . . . ?
C70 O18 C73 C74 173.96(11) . . . . ?
C72 C73 C74 C79 19.8(2) . . . . ?
O18 C73 C74 C79 -160.10(13) . . . . ?
C72 C73 C74 C75 -161.06(14) . . . . ?
O18 C73 C74 C75 19.07(18) . . . . ?
C79 C74 C75 C76 0.3(2) . . . . ?
C73 C74 C75 C76 -178.93(13) . . . . ?
C74 C75 C76 C77 1.6(2) . . . . ?
C80 O20 C77 C76 -170.66(13) . . . . ?
C80 O20 C77 C78 10.2(2) . . . . ?
C75 C76 C77 O20 178.32(13) . . . . ?
C75 C76 C77 C78 -2.5(2) . . . . ?
O20 C77 C78 C79 -179.34(15) . . . . ?
C76 C77 C78 C79 1.5(2) . . . . ?
C77 C78 C79 C74 0.3(2) . . . . ?
C75 C74 C79 C78 -1.2(2) . . . . ?
C73 C74 C79 C78 178.00(14) . . . . ?
C77 O20 C80 C82 -168.34(14) . . . . ?
C77 O20 C80 C81 71.41(19) . . . . ?

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
O21 H21 O9 0.84 2.01 2.8073(16) 158.6 .
O21 H21 O7 0.84 2.36 2.9268(17) 125.3 .
O22 H22 O19 0.84 2.20 2.9427(19) 147.4 1_556
O22 H22 O17 0.84 2.29 2.973(2) 138.6 1_556

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.049
