# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2335164'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H44 O10'
_chemical_formula_sum            'C44 H44 O10'
_chemical_formula_weight         732.79

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.186(2)
_cell_length_b                   15.823(2)
_cell_length_c                   16.474(2)
_cell_angle_alpha                69.815(5)
_cell_angle_beta                 88.884(6)
_cell_angle_gamma                81.886(6)
_cell_volume                     3676.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2395
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.41

_exptl_crystal_description       shunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43227
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.318
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             12032
_reflns_number_gt                6613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+7.4714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12032
_refine_ls_number_parameters     985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.2572(2) 0.1902(2) 0.7123(2) 0.0291(8) Uani 1 1 d . . . . .
O4 O -0.0348(2) 0.8249(2) 0.5602(2) 0.0298(9) Uani 1 1 d . . . . .
O2 O -0.0775(2) 0.8493(2) 0.3582(2) 0.0308(9) Uani 1 1 d . . . . .
O12 O 0.1373(2) 0.4755(2) 0.1313(2) 0.0307(9) Uani 1 1 d . . . . .
O21 O 0.4595(2) 0.4578(2) 0.7569(2) 0.0335(9) Uani 1 1 d . . . . .
O10 O 0.0656(2) 0.3148(2) 0.2344(2) 0.0329(9) Uani 1 1 d . . . . .
O5 O 0.2301(3) 0.3163(2) 0.7982(2) 0.0343(9) Uani 1 1 d . . . . .
O20 O 0.5708(2) 0.1412(2) 0.4578(2) 0.0332(9) Uani 1 1 d . . . . .
O1 O 0.0506(2) 0.8895(2) 0.3889(2) 0.0341(9) Uani 1 1 d . . . . .
O11 O -0.0006(3) 0.5462(2) 0.1369(2) 0.0372(9) Uani 1 1 d . . . . .
O14 O 0.2567(2) 0.8700(2) 0.2632(2) 0.0368(9) Uani 1 1 d . . . . .
O3 O 0.1056(3) 0.7899(2) 0.6147(3) 0.0372(10) Uani 1 1 d . . . . .
O9 O 0.2135(3) 0.2751(2) 0.2598(2) 0.0384(10) Uani 1 1 d . . . . .
O17 O 0.3903(3) 0.1542(2) 0.3796(3) 0.0414(10) Uani 1 1 d . . . . .
O13 O 0.1368(3) 0.8350(2) 0.2115(3) 0.0429(10) Uani 1 1 d . . . . .
O15 O 0.1780(3) 0.6674(2) 0.1156(2) 0.0424(10) Uani 1 1 d . . . . .
O18 O 0.4594(3) 0.2434(2) 0.2665(2) 0.0450(11) Uani 1 1 d . . . . .
O19 O 0.4984(3) 0.1151(2) 0.5819(3) 0.0444(11) Uani 1 1 d . . . . .
O22 O 0.3564(3) 0.6328(3) 0.6870(2) 0.0473(11) Uani 1 1 d . . . . .
O16 O 0.2674(3) 0.7725(2) 0.1071(2) 0.0438(10) Uani 1 1 d . . . . .
C47 C 0.3315(3) 0.5320(3) 0.3642(3) 0.0227(11) Uani 1 1 d . . . . .
C4 C 0.1665(3) 0.3979(3) 0.5327(3) 0.0229(11) Uani 1 1 d . . . . .
C45 C 0.3509(3) 0.5535(3) 0.5040(3) 0.0216(11) Uani 1 1 d . . . . .
C59 C 0.4668(3) 0.2613(3) 0.4698(3) 0.0257(12) Uani 1 1 d . . . . .
C46 C 0.3190(3) 0.5882(3) 0.4171(3) 0.0236(12) Uani 1 1 d . . . . .
C25 C 0.0034(3) 0.8318(3) 0.3947(3) 0.0247(12) Uani 1 1 d . . . . .
C51 C 0.2757(3) 0.6795(3) 0.3810(3) 0.0231(12) Uani 1 1 d . . . . .
C15 C 0.2260(3) 0.2813(3) 0.6678(3) 0.0247(12) Uani 1 1 d . . . . .
C2 C 0.1075(3) 0.5519(3) 0.5329(3) 0.0227(11) Uani 1 1 d . . . . .
C16 C 0.2069(3) 0.3082(3) 0.5780(3) 0.0236(12) Uani 1 1 d . . . . .
C6 C 0.0984(3) 0.5146(3) 0.3991(3) 0.0203(11) Uani 1 1 d . . . . .
C60 C 0.4623(3) 0.3193(3) 0.5206(3) 0.0255(12) Uani 1 1 d . . . . .
C1 C 0.0827(3) 0.5784(3) 0.4442(3) 0.0221(11) Uani 1 1 d . . . . .
C7 C 0.0417(3) 0.6692(3) 0.3992(3) 0.0215(11) Uani 1 1 d . . . . .
C21 C 0.0905(3) 0.4763(3) 0.2675(3) 0.0263(12) Uani 1 1 d . . . . .
C5 C 0.1415(3) 0.4247(3) 0.4444(3) 0.0245(12) Uani 1 1 d . . . . .
C3 C 0.1485(3) 0.4614(3) 0.5785(3) 0.0237(11) Uani 1 1 d . . . . .
C63 C 0.4360(3) 0.4322(3) 0.6227(3) 0.0233(12) Uani 1 1 d . . . . .
C49 C 0.4122(3) 0.4078(3) 0.4860(3) 0.0239(12) Uani 1 1 d . . . . .
C42 C 0.0685(4) 0.5043(3) 0.1721(3) 0.0278(12) Uani 1 1 d . . . . .
C17 C 0.2274(3) 0.2477(3) 0.5304(3) 0.0269(12) Uani 1 1 d . . . . .
H17 H 0.257039 0.187852 0.559333 0.032 Uiso 1 1 calc R U . . .
C57 C 0.3869(3) 0.3833(3) 0.3488(3) 0.0268(12) Uani 1 1 d . . . . .
C39 C 0.1451(4) 0.3202(3) 0.2657(3) 0.0275(12) Uani 1 1 d . . . . .
C10 C 0.0932(3) 0.6154(3) 0.5780(3) 0.0254(12) Uani 1 1 d . . . . .
C24 C 0.0182(3) 0.6935(3) 0.3106(3) 0.0275(12) Uani 1 1 d . . . . .
H24 H -0.008759 0.753936 0.279878 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5052(3) 0.2928(3) 0.6021(3) 0.0257(12) Uani 1 1 d . . . . .
H61 H 0.543290 0.236225 0.623093 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1326(3) 0.3893(3) 0.3116(3) 0.0249(12) Uani 1 1 d . . . . .
C9 C 0.0553(3) 0.7069(3) 0.5298(3) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.0309(3) 0.7327(3) 0.4444(3) 0.0235(12) Uani 1 1 d . . . . .
C22 C 0.0735(3) 0.5415(3) 0.3114(3) 0.0256(12) Uani 1 1 d . . . . .
C54 C 0.3001(3) 0.5658(3) 0.2782(3) 0.0270(12) Uani 1 1 d . . . . .
C50 C 0.4000(3) 0.4631(3) 0.5388(3) 0.0225(11) Uani 1 1 d . . . . .
C48 C 0.3777(3) 0.4407(3) 0.4000(3) 0.0260(12) Uani 1 1 d . . . . .
C18 C 0.2058(3) 0.2736(3) 0.4459(3) 0.0265(12) Uani 1 1 d . . . . .
H18 H 0.221704 0.232020 0.416253 0.032 Uiso 1 1 calc R U . . .
C66 C 0.3371(3) 0.6073(3) 0.5567(3) 0.0255(12) Uani 1 1 d . . . . .
C65 C 0.3711(3) 0.5727(3) 0.6425(3) 0.0291(13) Uani 1 1 d . . . . .
C28 C 0.0465(4) 0.7774(3) 0.5739(3) 0.0298(13) Uani 1 1 d . . . . .
C69 C 0.2070(4) 0.8113(3) 0.2518(3) 0.0289(12) Uani 1 1 d . . . . .
C19 C 0.1602(3) 0.3610(3) 0.3998(3) 0.0252(12) Uani 1 1 d . . . . .
C13 C 0.1712(3) 0.4337(3) 0.6671(3) 0.0260(12) Uani 1 1 d . . . . .
C12 C 0.1526(3) 0.4975(3) 0.7109(3) 0.0273(12) Uani 1 1 d . . . . .
H12 H 0.166584 0.479120 0.771056 0.033 Uiso 1 1 calc R U . . .
C78 C 0.5116(4) 0.1639(3) 0.5102(4) 0.0304(13) Uani 1 1 d . . . . .
C14 C 0.2099(3) 0.3415(3) 0.7117(3) 0.0259(12) Uani 1 1 d . . . . .
C23 C 0.0330(3) 0.6328(3) 0.2677(3) 0.0276(12) Uani 1 1 d . . . . .
H23 H 0.016190 0.651728 0.208138 0.033 Uiso 1 1 calc R U . . .
C75 C 0.4242(4) 0.2220(3) 0.3445(4) 0.0320(13) Uani 1 1 d . . . . .
C58 C 0.4295(3) 0.2913(3) 0.3883(4) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.1151(3) 0.5846(3) 0.6670(3) 0.0283(12) Uani 1 1 d . . . . .
H11 H 0.103273 0.625983 0.697525 0.034 Uiso 1 1 calc R U . . .
C62 C 0.4931(3) 0.3473(3) 0.6524(3) 0.0275(12) Uani 1 1 d . . . . .
H62 H 0.523121 0.328031 0.707263 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2596(3) 0.6589(3) 0.2418(3) 0.0264(12) Uani 1 1 d . . . . .
C67 C 0.2893(3) 0.6973(3) 0.5208(4) 0.0290(13) Uani 1 1 d . . . . .
H67 H 0.277471 0.733770 0.556133 0.035 Uiso 1 1 calc R U . . .
C68 C 0.2608(3) 0.7306(3) 0.4374(3) 0.0285(12) Uani 1 1 d . . . . .
H68 H 0.229419 0.790628 0.415212 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3115(3) 0.5070(3) 0.2285(3) 0.0286(12) Uani 1 1 d . . . . .
H55 H 0.290034 0.529297 0.170091 0.034 Uiso 1 1 calc R U . . .
C64 C 0.4203(3) 0.4882(3) 0.6755(3) 0.0299(13) Uani 1 1 d . . . . .
C81 C 0.3511(3) 0.1717(3) 0.7332(4) 0.0326(13) Uani 1 1 d . . . . .
H81A H 0.367154 0.213001 0.762204 0.039 Uiso 1 1 calc R U . . .
H81B H 0.385193 0.181887 0.679622 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3525(3) 0.4197(3) 0.2633(4) 0.0312(13) Uani 1 1 d . . . . .
H56 H 0.358119 0.382175 0.228645 0.037 Uiso 1 1 calc R U . . .
C26 C -0.1090(4) 0.9434(3) 0.3061(3) 0.0337(13) Uani 1 1 d . . . . .
H26A H -0.085280 0.984309 0.331337 0.040 Uiso 1 1 calc R U . . .
H26B H -0.174787 0.954465 0.306876 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2297(4) 0.6974(3) 0.1497(4) 0.0343(14) Uani 1 1 d . . . . .
C52 C 0.2505(3) 0.7145(3) 0.2920(3) 0.0278(12) Uani 1 1 d . . . . .
C89 C 0.4246(4) 0.3866(4) 0.8217(4) 0.0399(15) Uani 1 1 d . . . . .
H89A H 0.410028 0.341011 0.797259 0.048 Uiso 1 1 calc R U . . .
H89B H 0.369399 0.411185 0.843801 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0480(4) 0.9029(3) 0.5899(4) 0.0331(13) Uani 1 1 d . . . . .
H29A H -0.002114 0.942870 0.566269 0.040 Uiso 1 1 calc R U . . .
H29B H -0.043574 0.881961 0.653874 0.040 Uiso 1 1 calc R U . . .
C82 C 0.3728(4) 0.0753(3) 0.7915(4) 0.0406(15) Uani 1 1 d . . . . .
H82A H 0.353347 0.035333 0.762689 0.049 Uiso 1 1 calc R U . . .
H82B H 0.338799 0.066725 0.844990 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0703(4) 0.2599(4) 0.1788(4) 0.0412(15) Uani 1 1 d . . . . .
H40A H 0.101958 0.197992 0.209273 0.049 Uiso 1 1 calc R U . . .
H40B H 0.102151 0.288277 0.125383 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1251(4) 0.4988(4) 0.0388(3) 0.0427(15) Uani 1 1 d . . . . .
H43A H 0.109585 0.565496 0.010753 0.051 Uiso 1 1 calc R U . . .
H43B H 0.076293 0.469300 0.026335 0.051 Uiso 1 1 calc R U . . .
C70 C 0.2158(4) 0.9650(3) 0.2322(4) 0.0444(16) Uani 1 1 d . . . . .
H70A H 0.160530 0.972517 0.263424 0.053 Uiso 1 1 calc R U . . .
H70B H 0.200529 0.985254 0.169592 0.053 Uiso 1 1 calc R U . . .
C90 C 0.4928(4) 0.3430(4) 0.8937(4) 0.0472(16) Uani 1 1 d . . . . .
H90A H 0.548350 0.320896 0.870324 0.057 Uiso 1 1 calc R U . . .
H90B H 0.471099 0.289656 0.936838 0.057 Uiso 1 1 calc R U . . .
C79 C 0.6149(4) 0.0471(4) 0.4910(4) 0.0461(16) Uani 1 1 d . . . . .
H79A H 0.570983 0.005838 0.518211 0.055 Uiso 1 1 calc R U . . .
H79B H 0.661050 0.040236 0.535348 0.055 Uiso 1 1 calc R U . . .
C30 C -0.1387(4) 0.9533(4) 0.5582(4) 0.0442(16) Uani 1 1 d . . . . .
H30A H -0.143983 0.968564 0.495361 0.066 Uiso 1 1 calc R U . . .
H30B H -0.147876 1.009265 0.572024 0.066 Uiso 1 1 calc R U . . .
H30C H -0.183715 0.914942 0.586314 0.066 Uiso 1 1 calc R U . . .
C71 C 0.2815(4) 1.0198(4) 0.2484(5) 0.0536(18) Uani 1 1 d . . . . .
H71A H 0.300786 0.994966 0.309540 0.080 Uiso 1 1 calc R U . . .
H71B H 0.253646 1.083115 0.234022 0.080 Uiso 1 1 calc R U . . .
H71C H 0.333128 1.017113 0.212294 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0803(5) 0.9644(4) 0.2146(4) 0.0505(17) Uani 1 1 d . . . . .
H27A H -0.015501 0.949000 0.214049 0.076 Uiso 1 1 calc R U . . .
H27B H -0.097510 1.029359 0.182238 0.076 Uiso 1 1 calc R U . . .
H27C H -0.108995 0.928610 0.187557 0.076 Uiso 1 1 calc R U . . .
C80 C 0.6562(5) 0.0236(4) 0.4179(4) 0.0538(18) Uani 1 1 d . . . . .
H80A H 0.610405 0.033033 0.373244 0.081 Uiso 1 1 calc R U . . .
H80B H 0.683563 -0.040295 0.438628 0.081 Uiso 1 1 calc R U . . .
H80C H 0.701786 0.062519 0.393383 0.081 Uiso 1 1 calc R U . . .
C41 C -0.0253(4) 0.2561(4) 0.1572(4) 0.0518(17) Uani 1 1 d . . . . .
H41A H -0.057140 0.232900 0.210882 0.078 Uiso 1 1 calc R U . . .
H41B H -0.026350 0.215615 0.123780 0.078 Uiso 1 1 calc R U . . .
H41C H -0.054134 0.317287 0.123018 0.078 Uiso 1 1 calc R U . . .
C83 C 0.4707(4) 0.0464(4) 0.8160(4) 0.0520(17) Uani 1 1 d . . . . .
H83A H 0.480189 -0.019313 0.850952 0.062 Uiso 1 1 calc R U . . .
H83B H 0.504448 0.054473 0.762419 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2107(5) 0.4663(5) 0.0051(4) 0.0546(18) Uani 1 1 d . . . . .
H44A H 0.258885 0.494270 0.019580 0.082 Uiso 1 1 calc R U . . .
H44B H 0.205024 0.483305 -0.057880 0.082 Uiso 1 1 calc R U . . .
H44C H 0.224126 0.399940 0.031514 0.082 Uiso 1 1 calc R U . . .
C76 C 0.4537(5) 0.1809(4) 0.2202(4) 0.059(2) Uani 1 1 d . . . . .
H76A H 0.429354 0.126328 0.258105 0.071 Uiso 1 1 calc R U . . .
H76B H 0.513709 0.161047 0.203029 0.071 Uiso 1 1 calc R U . . .
C95 C 0.3084(5) 0.7638(4) 0.7727(4) 0.0548(18) Uani 1 1 d . . . . .
H95A H 0.332398 0.782711 0.713858 0.066 Uiso 1 1 calc R U . . .
H95B H 0.358550 0.751611 0.814606 0.066 Uiso 1 1 calc R U . . .
C96 C 0.2416(5) 0.8402(4) 0.7809(4) 0.0586(19) Uani 1 1 d . . . . .
H96A H 0.192854 0.854084 0.738035 0.088 Uiso 1 1 calc R U . . .
H96B H 0.270576 0.894321 0.770689 0.088 Uiso 1 1 calc R U . . .
H96C H 0.217746 0.821894 0.839135 0.088 Uiso 1 1 calc R U . . .
C93 C 0.3347(4) 0.6025(4) 0.7733(4) 0.0484(16) Uani 1 1 d . . . . .
H93A H 0.388988 0.587694 0.810746 0.058 Uiso 1 1 calc R U . . .
H93B H 0.305783 0.547113 0.786988 0.058 Uiso 1 1 calc R U . . .
C91 C 0.5130(5) 0.4083(4) 0.9385(4) 0.0580(19) Uani 1 1 d . . . . .
H91A H 0.528321 0.464544 0.894444 0.070 Uiso 1 1 calc R U . . .
H91B H 0.458953 0.425135 0.967366 0.070 Uiso 1 1 calc R U . . .
C94 C 0.2699(5) 0.6806(4) 0.7886(4) 0.0568(19) Uani 1 1 d . . . . .
H94A H 0.216448 0.694424 0.750197 0.068 Uiso 1 1 calc R U . . .
H94B H 0.250359 0.659270 0.849088 0.068 Uiso 1 1 calc R U . . .
C73 C 0.2313(5) 0.8246(4) 0.0212(4) 0.063(2) Uani 1 1 d . . . . .
H73A H 0.167749 0.848367 0.023658 0.075 Uiso 1 1 calc R U . . .
H73B H 0.235920 0.785902 -0.015273 0.075 Uiso 1 1 calc R U . . .
C85 C 0.1791(5) 0.2521(6) 0.8554(4) 0.073(2) Uani 1 1 d . . . . .
H85A H 0.115545 0.271512 0.837183 0.088 Uiso 1 1 calc R U . . .
H85B H 0.197114 0.192238 0.848838 0.088 Uiso 1 1 calc R U . . .
C77 C 0.3954(5) 0.2270(5) 0.1430(5) 0.063(2) Uani 1 1 d . . . . .
H77A H 0.335034 0.242543 0.160576 0.095 Uiso 1 1 calc R U . . .
H77B H 0.394308 0.186648 0.109468 0.095 Uiso 1 1 calc R U . . .
H77C H 0.418027 0.282761 0.107326 0.095 Uiso 1 1 calc R U . . .
C92 C 0.5882(6) 0.3678(6) 1.0045(5) 0.079(2) Uani 1 1 d . . . . .
H92A H 0.576345 0.308748 1.044662 0.118 Uiso 1 1 calc R U . . .
H92B H 0.593644 0.408728 1.036647 0.118 Uiso 1 1 calc R U . . .
H92C H 0.643843 0.359555 0.975111 0.118 Uiso 1 1 calc R U . . .
C74 C 0.2836(7) 0.9009(5) -0.0156(5) 0.092(3) Uani 1 1 d . . . . .
H74A H 0.283295 0.935188 0.023931 0.138 Uiso 1 1 calc R U . . .
H74B H 0.257024 0.941288 -0.071738 0.138 Uiso 1 1 calc R U . . .
H74C H 0.345011 0.876704 -0.023220 0.138 Uiso 1 1 calc R U . . .
C84 C 0.5077(6) 0.0966(5) 0.8654(6) 0.089(3) Uani 1 1 d . . . . .
H84A H 0.509649 0.159546 0.827509 0.134 Uiso 1 1 calc R U . . .
H84B H 0.568067 0.067207 0.886932 0.134 Uiso 1 1 calc R U . . .
H84C H 0.469921 0.096300 0.914352 0.134 Uiso 1 1 calc R U . . .
C87 C 0.1406(8) 0.1698(6) 1.0058(6) 0.111(4) Uani 1 1 d . . . . .
H87A H 0.186444 0.116014 1.030666 0.134 Uiso 1 1 calc R U . . .
H87B H 0.123520 0.193085 1.053333 0.134 Uiso 1 1 calc R U . . .
C86 C 0.1874(9) 0.2413(7) 0.9416(5) 0.120(4) Uani 1 1 d . . . . .
H86A H 0.165388 0.300498 0.948032 0.144 Uiso 1 1 calc R U . . .
H86B H 0.251603 0.227087 0.957889 0.144 Uiso 1 1 calc R U . . .
C88 C 0.0605(14) 0.1344(12) 0.9850(8) 0.236(11) Uani 1 1 d . . . . .
H88A H 0.007104 0.162144 1.005947 0.354 Uiso 1 1 calc R U . . .
H88B H 0.067511 0.068182 1.013361 0.354 Uiso 1 1 calc R U . . .
H88C H 0.054406 0.149821 0.922284 0.354 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C15 1.389(5) . ?
O6 C81 1.437(6) . ?
O4 C28 1.331(6) . ?
O4 C29 1.465(6) . ?
O2 C25 1.328(6) . ?
O2 C26 1.454(6) . ?
O12 C42 1.342(6) . ?
O12 C43 1.447(6) . ?
O21 C64 1.374(6) . ?
O21 C89 1.418(6) . ?
O10 C39 1.346(6) . ?
O10 C40 1.459(6) . ?
O5 C14 1.370(6) . ?
O5 C85 1.434(8) . ?
O20 C78 1.332(6) . ?
O20 C79 1.461(6) . ?
O1 C25 1.216(6) . ?
O11 C42 1.199(6) . ?
O14 C69 1.339(6) . ?
O14 C70 1.458(6) . ?
O3 C28 1.208(6) . ?
O9 C39 1.197(6) . ?
O17 C75 1.211(6) . ?
O13 C69 1.208(6) . ?
O15 C72 1.209(6) . ?
O18 C75 1.333(7) . ?
O18 C76 1.454(7) . ?
O19 C78 1.199(6) . ?
O22 C65 1.382(6) . ?
O22 C93 1.384(7) . ?
O16 C72 1.353(6) . ?
O16 C73 1.444(7) . ?
C47 C54 1.396(7) . ?
C47 C48 1.438(7) . ?
C47 C46 1.439(7) . ?
C4 C16 1.410(6) . ?
C4 C5 1.410(7) . ?
C4 C3 1.446(7) . ?
C45 C66 1.405(7) . ?
C45 C46 1.413(7) . ?
C45 C50 1.442(6) . ?
C59 C58 1.365(7) . ?
C59 C60 1.433(7) . ?
C59 C78 1.516(7) . ?
C46 C51 1.424(6) . ?
C25 C8 1.498(6) . ?
C51 C52 1.414(7) . ?
C51 C68 1.423(7) . ?
C15 C14 1.376(7) . ?
C15 C16 1.415(7) . ?
C2 C1 1.417(7) . ?
C2 C3 1.423(7) . ?
C2 C10 1.434(7) . ?
C16 C17 1.433(7) . ?
C6 C22 1.401(7) . ?
C6 C5 1.426(7) . ?
C6 C1 1.440(6) . ?
C60 C61 1.405(7) . ?
C60 C49 1.425(7) . ?
C1 C7 1.426(6) . ?
C7 C24 1.414(7) . ?
C7 C8 1.434(7) . ?
C21 C20 1.382(7) . ?
C21 C22 1.443(7) . ?
C21 C42 1.509(7) . ?
C5 C19 1.435(7) . ?
C3 C13 1.406(7) . ?
C63 C50 1.391(7) . ?
C63 C62 1.426(7) . ?
C63 C64 1.436(7) . ?
C49 C48 1.413(7) . ?
C49 C50 1.425(7) . ?
C17 C18 1.341(7) . ?
C17 H17 0.9500 . ?
C57 C56 1.405(7) . ?
C57 C48 1.430(7) . ?
C57 C58 1.434(7) . ?
C39 C20 1.519(7) . ?
C10 C11 1.407(7) . ?
C10 C9 1.431(7) . ?
C24 C23 1.370(7) . ?
C24 H24 0.9500 . ?
C61 C62 1.381(7) . ?
C61 H61 0.9500 . ?
C20 C19 1.417(7) . ?
C9 C8 1.366(7) . ?
C9 C28 1.518(7) . ?
C22 C23 1.426(7) . ?
C54 C55 1.429(7) . ?
C54 C53 1.434(7) . ?
C18 C19 1.412(7) . ?
C18 H18 0.9500 . ?
C66 C65 1.407(7) . ?
C66 C67 1.431(7) . ?
C65 C64 1.368(7) . ?
C69 C52 1.502(7) . ?
C13 C12 1.426(7) . ?
C13 C14 1.432(7) . ?
C12 C11 1.362(7) . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C75 C58 1.517(7) . ?
C11 H11 0.9500 . ?
C62 H62 0.9500 . ?
C53 C52 1.392(7) . ?
C53 C72 1.481(8) . ?
C67 C68 1.347(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C55 C56 1.360(7) . ?
C55 H55 0.9500 . ?
C81 C82 1.490(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C56 H56 0.9500 . ?
C26 C27 1.498(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C89 C90 1.496(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C29 C30 1.496(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C82 C83 1.512(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C40 C41 1.516(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 C44 1.498(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C70 C71 1.495(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C90 C91 1.527(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C79 C80 1.483(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 C84 1.484(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C76 C77 1.468(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C95 C94 1.455(9) . ?
C95 C96 1.507(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93 C94 1.556(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C91 C92 1.503(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C73 C74 1.485(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C85 C86 1.376(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C87 C88 1.501(17) . ?
C87 C86 1.508(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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
C15 O6 C81 114.2(4) . . ?
C28 O4 C29 115.7(4) . . ?
C25 O2 C26 117.0(4) . . ?
C42 O12 C43 116.1(4) . . ?
C64 O21 C89 117.5(4) . . ?
C39 O10 C40 114.3(4) . . ?
C14 O5 C85 116.1(4) . . ?
C78 O20 C79 114.7(4) . . ?
C69 O14 C70 115.2(4) . . ?
C75 O18 C76 116.5(5) . . ?
C65 O22 C93 120.3(4) . . ?
C72 O16 C73 115.6(5) . . ?
C54 C47 C48 120.0(4) . . ?
C54 C47 C46 120.5(4) . . ?
C48 C47 C46 119.6(5) . . ?
C16 C4 C5 120.5(4) . . ?
C16 C4 C3 119.2(4) . . ?
C5 C4 C3 120.3(4) . . ?
C66 C45 C46 120.4(4) . . ?
C66 C45 C50 119.4(5) . . ?
C46 C45 C50 120.1(4) . . ?
C58 C59 C60 121.6(4) . . ?
C58 C59 C78 120.2(4) . . ?
C60 C59 C78 118.2(5) . . ?
C45 C46 C51 120.2(4) . . ?
C45 C46 C47 120.2(4) . . ?
C51 C46 C47 119.6(4) . . ?
O1 C25 O2 124.0(4) . . ?
O1 C25 C8 123.1(5) . . ?
O2 C25 C8 112.9(4) . . ?
C52 C51 C68 123.8(4) . . ?
C52 C51 C46 118.9(4) . . ?
C68 C51 C46 117.3(4) . . ?
C14 C15 O6 120.2(4) . . ?
C14 C15 C16 121.7(4) . . ?
O6 C15 C16 118.0(4) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 C10 121.0(4) . . ?
C3 C2 C10 118.9(5) . . ?
C4 C16 C15 119.4(4) . . ?
C4 C16 C17 118.1(5) . . ?
C15 C16 C17 122.5(4) . . ?
C22 C6 C5 120.8(4) . . ?
C22 C6 C1 120.2(4) . . ?
C5 C6 C1 119.0(4) . . ?
C61 C60 C49 119.0(4) . . ?
C61 C60 C59 123.0(4) . . ?
C49 C60 C59 118.1(5) . . ?
C2 C1 C7 119.6(4) . . ?
C2 C1 C6 120.7(4) . . ?
C7 C1 C6 119.7(4) . . ?
C24 C7 C1 118.1(4) . . ?
C24 C7 C8 123.2(4) . . ?
C1 C7 C8 118.6(4) . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 C42 119.5(4) . . ?
C22 C21 C42 120.4(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 C19 119.6(4) . . ?
C6 C5 C19 119.8(5) . . ?
C13 C3 C2 120.5(4) . . ?
C13 C3 C4 120.2(4) . . ?
C2 C3 C4 119.3(4) . . ?
C50 C63 C62 118.6(5) . . ?
C50 C63 C64 120.1(4) . . ?
C62 C63 C64 121.2(5) . . ?
C48 C49 C60 120.3(4) . . ?
C48 C49 C50 120.9(4) . . ?
C60 C49 C50 118.8(5) . . ?
O11 C42 O12 124.2(5) . . ?
O11 C42 C21 125.3(5) . . ?
O12 C42 C21 110.5(4) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C56 C57 C48 118.1(4) . . ?
C56 C57 C58 123.7(5) . . ?
C48 C57 C58 118.1(5) . . ?
O9 C39 O10 124.5(5) . . ?
O9 C39 C20 126.3(5) . . ?
O10 C39 C20 109.1(4) . . ?
C11 C10 C9 123.4(4) . . ?
C11 C10 C2 118.8(4) . . ?
C9 C10 C2 117.8(5) . . ?
C23 C24 C7 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C7 C24 H24 118.9 . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 C39 119.0(4) . . ?
C19 C20 C39 118.8(4) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 C28 119.6(4) . . ?
C10 C9 C28 118.9(4) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 C25 118.7(4) . . ?
C7 C8 C25 119.3(4) . . ?
C6 C22 C23 119.0(4) . . ?
C6 C22 C21 119.1(4) . . ?
C23 C22 C21 121.8(5) . . ?
C47 C54 C55 118.8(4) . . ?
C47 C54 C53 119.2(5) . . ?
C55 C54 C53 122.0(5) . . ?
C63 C50 C49 121.3(4) . . ?
C63 C50 C45 119.3(4) . . ?
C49 C50 C45 119.4(4) . . ?
C49 C48 C57 120.3(4) . . ?
C49 C48 C47 119.8(4) . . ?
C57 C48 C47 119.8(5) . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C45 C66 C65 119.8(4) . . ?
C45 C66 C67 118.7(5) . . ?
C65 C66 C67 121.4(5) . . ?
C64 C65 O22 123.7(5) . . ?
C64 C65 C66 121.4(5) . . ?
O22 C65 C66 114.7(4) . . ?
O3 C28 O4 124.6(5) . . ?
O3 C28 C9 124.7(5) . . ?
O4 C28 C9 110.7(5) . . ?
O13 C69 O14 123.1(4) . . ?
O13 C69 C52 125.0(5) . . ?
O14 C69 C52 111.9(5) . . ?
C18 C19 C20 123.5(4) . . ?
C18 C19 C5 118.2(5) . . ?
C20 C19 C5 118.3(4) . . ?
C3 C13 C12 119.2(4) . . ?
C3 C13 C14 119.2(4) . . ?
C12 C13 C14 121.6(5) . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O19 C78 O20 124.4(5) . . ?
O19 C78 C59 124.0(5) . . ?
O20 C78 C59 111.4(4) . . ?
O5 C14 C15 121.9(4) . . ?
O5 C14 C13 117.8(4) . . ?
C15 C14 C13 120.2(5) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O17 C75 O18 125.0(5) . . ?
O17 C75 C58 121.0(5) . . ?
O18 C75 C58 114.0(4) . . ?
C59 C58 C57 121.1(5) . . ?
C59 C58 C75 118.2(4) . . ?
C57 C58 C75 120.3(5) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C61 C62 C63 120.5(5) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C52 C53 C54 120.3(5) . . ?
C52 C53 C72 119.5(4) . . ?
C54 C53 C72 120.1(5) . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C51 122.7(4) . . ?
C67 C68 H68 118.6 . . ?
C51 C68 H68 118.6 . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C65 C64 O21 121.1(5) . . ?
C65 C64 C63 119.8(5) . . ?
O21 C64 C63 119.0(4) . . ?
O6 C81 C82 108.5(4) . . ?
O6 C81 H81A 110.0 . . ?
C82 C81 H81A 110.0 . . ?
O6 C81 H81B 110.0 . . ?
C82 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C55 C56 C57 122.0(5) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
O2 C26 C27 111.1(4) . . ?
O2 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
O2 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O15 C72 O16 123.4(5) . . ?
O15 C72 C53 125.6(5) . . ?
O16 C72 C53 111.1(5) . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 C69 118.7(5) . . ?
C51 C52 C69 120.0(5) . . ?
O21 C89 C90 108.6(5) . . ?
O21 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O21 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.3 . . ?
O4 C29 C30 107.0(4) . . ?
O4 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C81 C82 C83 113.6(5) . . ?
C81 C82 H82A 108.8 . . ?
C83 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C83 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
O10 C40 C41 105.8(5) . . ?
O10 C40 H40A 110.6 . . ?
C41 C40 H40A 110.6 . . ?
O10 C40 H40B 110.6 . . ?
C41 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
O12 C43 C44 107.8(5) . . ?
O12 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
O12 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O14 C70 C71 107.5(5) . . ?
O14 C70 H70A 110.2 . . ?
C71 C70 H70A 110.2 . . ?
O14 C70 H70B 110.2 . . ?
C71 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
C89 C90 C91 112.4(5) . . ?
C89 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.9 . . ?
O20 C79 C80 108.4(5) . . ?
O20 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
O20 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
H79A C79 H79B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C84 C83 C82 114.7(5) . . ?
C84 C83 H83A 108.6 . . ?
C82 C83 H83A 108.6 . . ?
C84 C83 H83B 108.6 . . ?
C82 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O18 C76 C77 109.0(5) . . ?
O18 C76 H76A 109.9 . . ?
C77 C76 H76A 109.9 . . ?
O18 C76 H76B 109.9 . . ?
C77 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C94 C95 C96 112.3(6) . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O22 C93 C94 107.1(5) . . ?
O22 C93 H93A 110.3 . . ?
C94 C93 H93A 110.3 . . ?
O22 C93 H93B 110.3 . . ?
C94 C93 H93B 110.3 . . ?
H93A C93 H93B 108.6 . . ?
C92 C91 C90 112.5(6) . . ?
C92 C91 H91A 109.1 . . ?
C90 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
C90 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
C95 C94 C93 113.8(6) . . ?
C95 C94 H94A 108.8 . . ?
C93 C94 H94A 108.8 . . ?
C95 C94 H94B 108.8 . . ?
C93 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
O16 C73 C74 107.3(6) . . ?
O16 C73 H73A 110.2 . . ?
C74 C73 H73A 110.2 . . ?
O16 C73 H73B 110.2 . . ?
C74 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C86 C85 O5 115.3(7) . . ?
C86 C85 H85A 108.5 . . ?
O5 C85 H85A 108.5 . . ?
C86 C85 H85B 108.5 . . ?
O5 C85 H85B 108.5 . . ?
H85A C85 H85B 107.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C88 C87 C86 124.9(10) . . ?
C88 C87 H87A 106.1 . . ?
C86 C87 H87A 106.1 . . ?
C88 C87 H87B 106.1 . . ?
C86 C87 H87B 106.1 . . ?
H87A C87 H87B 106.3 . . ?
C85 C86 C87 117.9(9) . . ?
C85 C86 H86A 107.8 . . ?
C87 C86 H86A 107.8 . . ?
C85 C86 H86B 107.8 . . ?
C87 C86 H86B 107.8 . . ?
H86A C86 H86B 107.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.085


####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2335165'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2024-02-25 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 O8'
_chemical_formula_sum            'C36 H28 O8'
_chemical_formula_weight         588.58

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9314(5)
_cell_length_b                   13.7810(9)
_cell_length_c                   16.0680(12)
_cell_angle_alpha                86.662(4)
_cell_angle_beta                 82.997(4)
_cell_angle_gamma                76.021(3)
_cell_volume                     1477.62(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      22.29

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109471
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         23.412
_diffrn_reflns_theta_full        23.412
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4305
_reflns_number_gt                2610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
The data were cut at 0.90 A as there is no reflection above.
DFIX constraint was used between C26 and C27.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+1.5560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4305
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.103
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.8906(4) 0.91335(19) 0.37802(18) 0.0588(8) Uani 1 1 d . . . . .
O8 O 0.3402(4) 0.5864(2) 0.85578(16) 0.0659(9) Uani 1 1 d . . . . .
O3 O 0.6177(5) 0.9409(2) 0.3113(2) 0.0871(11) Uani 1 1 d . . . . .
O5 O 0.3084(6) 0.8072(2) 0.77447(19) 0.0839(11) Uani 1 1 d . . . . .
O7 O 0.6340(5) 0.4774(3) 0.86575(18) 0.0860(11) Uani 1 1 d . . . . .
O2 O 0.9749(5) 0.7952(3) 0.21254(19) 0.0839(10) Uani 1 1 d . . . . .
C6 C 0.7967(5) 0.4739(2) 0.4432(2) 0.0355(8) Uani 1 1 d . . . . .
C3 C 0.6611(4) 0.6224(2) 0.5669(2) 0.0325(8) Uani 1 1 d . . . . .
C13 C 0.5925(5) 0.6969(3) 0.6274(2) 0.0374(9) Uani 1 1 d . . . . .
C15 C 0.5687(5) 0.5668(3) 0.7355(2) 0.0420(9) Uani 1 1 d . . . . .
C10 C 0.6932(5) 0.7527(2) 0.4581(2) 0.0372(9) Uani 1 1 d . . . . .
C4 C 0.6822(5) 0.5193(2) 0.5905(2) 0.0335(8) Uani 1 1 d . . . . .
C5 C 0.7492(5) 0.4452(2) 0.5287(2) 0.0353(8) Uani 1 1 d . . . . .
O6 O 0.5888(6) 0.7392(3) 0.8337(2) 0.1033(13) Uani 1 1 d . . . . .
C2 C 0.7104(5) 0.6506(2) 0.4811(2) 0.0340(8) Uani 1 1 d . . . . .
O1 O 0.7725(6) 0.7130(3) 0.1648(2) 0.1010(13) Uani 1 1 d . . . . .
C11 C 0.6243(5) 0.8249(3) 0.5209(2) 0.0429(9) Uani 1 1 d . . . . .
H11 H 0.6121 0.8922 0.5062 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7690(5) 0.3428(3) 0.5518(2) 0.0418(9) Uani 1 1 d . . . . .
C1 C 0.7771(5) 0.5763(2) 0.4193(2) 0.0347(8) Uani 1 1 d . . . . .
C9 C 0.7456(5) 0.7789(3) 0.3720(2) 0.0428(9) Uani 1 1 d . . . . .
C14 C 0.5437(5) 0.6663(3) 0.7122(2) 0.0424(9) Uani 1 1 d . . . . .
C16 C 0.6367(5) 0.4907(3) 0.6752(2) 0.0393(9) Uani 1 1 d . . . . .
C7 C 0.8225(5) 0.6035(3) 0.3340(2) 0.0410(9) Uani 1 1 d . . . . .
C12 C 0.5756(5) 0.7985(3) 0.6019(2) 0.0436(9) Uani 1 1 d . . . . .
H12 H 0.5303 0.8479 0.6415 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8644(5) 0.3992(3) 0.3822(2) 0.0421(9) Uani 1 1 d . . . . .
C8 C 0.8026(5) 0.7075(3) 0.3120(2) 0.0451(9) Uani 1 1 d . . . . .
C28 C 0.7405(6) 0.8866(3) 0.3496(3) 0.0528(10) Uani 1 1 d . . . . .
C17 C 0.6551(6) 0.3875(3) 0.6961(2) 0.0485(10) Uani 1 1 d . . . . .
H17 H 0.6226 0.3678 0.7514 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9120(5) 0.4295(3) 0.2984(2) 0.0483(10) Uani 1 1 d . . . . .
H23 H 0.9587 0.3810 0.2581 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7192(5) 0.3171(3) 0.6367(3) 0.0486(10) Uani 1 1 d . . . . .
H18 H 0.7308 0.2501 0.6525 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8814(5) 0.2979(3) 0.4072(3) 0.0499(10) Uani 1 1 d . . . . .
H21 H 0.9239 0.2488 0.3673 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8919(6) 0.5265(3) 0.2750(2) 0.0508(10) Uani 1 1 d . . . . .
H24 H 0.9242 0.5434 0.2190 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8370(5) 0.2708(3) 0.4884(3) 0.0500(10) Uani 1 1 d . . . . .
H20 H 0.8515 0.2034 0.5030 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8439(7) 0.7381(3) 0.2222(3) 0.0634(12) Uani 1 1 d . . . . .
C31 C 0.4625(8) 0.7461(4) 0.7754(3) 0.0620(12) Uani 1 1 d . . . . .
C34 C 0.5225(7) 0.5373(3) 0.8257(2) 0.0581(11) Uani 1 1 d . . . . .
C29 C 0.9169(7) 1.0140(3) 0.3570(3) 0.0747(14) Uani 1 1 d . . . . .
H29A H 0.8847 1.0334 0.3004 0.090 Uiso 1 1 calc R U . . .
H29B H 0.8286 1.0614 0.3953 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2741(8) 0.5679(5) 0.9436(3) 0.0967(18) Uani 1 1 d . . . . .
H35A H 0.3535 0.5921 0.9798 0.116 Uiso 1 1 calc R U . . .
H35B H 0.2877 0.4968 0.9552 0.116 Uiso 1 1 calc R U . . .
C30 C 1.1232(8) 1.0141(4) 0.3635(5) 0.122(3) Uani 1 1 d . . . . .
H30A H 1.1512 0.9992 0.4205 0.182 Uiso 1 1 calc R U . . .
H30B H 1.1457 1.0788 0.3465 0.182 Uiso 1 1 calc R U . . .
H30C H 1.2097 0.9644 0.3277 0.182 Uiso 1 1 calc R U . . .
C36 C 0.0607(9) 0.6226(6) 0.9584(4) 0.123(2) Uani 1 1 d . . . . .
H36A H 0.0503 0.6931 0.9498 0.184 Uiso 1 1 calc R U . . .
H36B H 0.0084 0.6094 1.0149 0.184 Uiso 1 1 calc R U . . .
H36C H -0.0146 0.6007 0.9199 0.184 Uiso 1 1 calc R U . . .
C26 C 1.0140(15) 0.8341(7) 0.1273(4) 0.163(4) Uani 1 1 d D . . . .
H26A H 1.0405 0.7807 0.0876 0.196 Uiso 1 1 calc R U . . .
H26B H 0.8994 0.8852 0.1125 0.196 Uiso 1 1 calc R U . . .
C32 C 0.5217(16) 0.8084(7) 0.9029(5) 0.176(4) Uani 1 1 d . . . . .
H32A H 0.3795 0.8380 0.9041 0.212 Uiso 1 1 calc R U . . .
H32B H 0.5458 0.7730 0.9560 0.212 Uiso 1 1 calc R U . . .
C33 C 0.625(2) 0.8800(9) 0.8907(8) 0.277(8) Uani 1 1 d . . . . .
H33A H 0.6348 0.9058 0.9438 0.415 Uiso 1 1 calc R U . . .
H33B H 0.5565 0.9331 0.8559 0.415 Uiso 1 1 calc R U . . .
H33C H 0.7564 0.8522 0.8637 0.415 Uiso 1 1 calc R U . . .
C27 C 1.185(2) 0.8753(13) 0.1259(7) 0.368(12) Uani 1 1 d D . . . .
H27A H 1.1454 0.9467 0.1185 0.551 Uiso 1 1 calc R U . . .
H27B H 1.2825 0.8482 0.0802 0.551 Uiso 1 1 calc R U . . .
H27C H 1.2424 0.8588 0.1778 0.551 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C28 1.323(5) . ?
O4 C29 1.458(5) . ?
O8 C34 1.329(5) . ?
O8 C35 1.457(5) . ?
O3 C28 1.195(5) . ?
O5 C31 1.190(5) . ?
O7 C34 1.202(5) . ?
O2 C25 1.329(5) . ?
O2 C26 1.460(6) . ?
C6 C1 1.419(5) . ?
C6 C22 1.419(5) . ?
C6 C5 1.429(5) . ?
C3 C13 1.411(5) . ?
C3 C4 1.427(5) . ?
C3 C2 1.433(5) . ?
C13 C12 1.416(5) . ?
C13 C14 1.429(5) . ?
C15 C14 1.375(5) . ?
C15 C16 1.425(5) . ?
C15 C34 1.500(5) . ?
C10 C2 1.415(5) . ?
C10 C11 1.416(5) . ?
C10 C9 1.434(5) . ?
C4 C16 1.414(5) . ?
C4 C5 1.421(5) . ?
C5 C19 1.416(5) . ?
O6 C31 1.343(5) . ?
O6 C32 1.465(7) . ?
C2 C1 1.423(5) . ?
O1 C25 1.203(5) . ?
C11 C12 1.356(5) . ?
C11 H11 0.9300 . ?
C19 C18 1.413(5) . ?
C19 C20 1.420(5) . ?
C1 C7 1.419(5) . ?
C9 C8 1.373(5) . ?
C9 C28 1.500(5) . ?
C14 C31 1.499(6) . ?
C16 C17 1.421(5) . ?
C7 C24 1.420(5) . ?
C7 C8 1.433(5) . ?
C12 H12 0.9300 . ?
C22 C23 1.410(5) . ?
C22 C21 1.410(5) . ?
C8 C25 1.493(6) . ?
C17 C18 1.358(5) . ?
C17 H17 0.9300 . ?
C23 C24 1.347(5) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C21 C20 1.355(5) . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C29 C30 1.447(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C35 C36 1.486(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C26 C27 1.432(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C32 C33 1.344(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C28 O4 C29 118.1(3) . . ?
C34 O8 C35 117.6(3) . . ?
C25 O2 C26 115.2(4) . . ?
C1 C6 C22 120.1(3) . . ?
C1 C6 C5 120.3(3) . . ?
C22 C6 C5 119.5(3) . . ?
C13 C3 C4 120.5(3) . . ?
C13 C3 C2 119.8(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C13 C12 119.0(3) . . ?
C3 C13 C14 118.3(3) . . ?
C12 C13 C14 122.6(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 C34 119.8(3) . . ?
C16 C15 C34 119.1(3) . . ?
C2 C10 C11 118.6(3) . . ?
C2 C10 C9 118.6(3) . . ?
C11 C10 C9 122.8(3) . . ?
C16 C4 C5 120.0(3) . . ?
C16 C4 C3 120.1(3) . . ?
C5 C4 C3 119.9(3) . . ?
C19 C5 C4 120.1(3) . . ?
C19 C5 C6 119.9(3) . . ?
C4 C5 C6 120.1(3) . . ?
C31 O6 C32 116.2(5) . . ?
C10 C2 C1 120.1(3) . . ?
C10 C2 C3 119.7(3) . . ?
C1 C2 C3 120.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C18 C19 C5 118.4(3) . . ?
C18 C19 C20 123.1(3) . . ?
C5 C19 C20 118.5(4) . . ?
C6 C1 C7 119.6(3) . . ?
C6 C1 C2 119.7(3) . . ?
C7 C1 C2 120.7(3) . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 C28 120.7(3) . . ?
C10 C9 C28 118.0(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 C31 120.8(3) . . ?
C13 C14 C31 118.0(3) . . ?
C4 C16 C17 118.6(3) . . ?
C4 C16 C15 118.6(3) . . ?
C17 C16 C15 122.8(3) . . ?
C1 C7 C24 118.6(3) . . ?
C1 C7 C8 118.3(3) . . ?
C24 C7 C8 123.1(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 C6 118.3(3) . . ?
C21 C22 C6 119.1(4) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 C25 119.8(4) . . ?
C7 C8 C25 119.2(4) . . ?
O3 C28 O4 124.6(4) . . ?
O3 C28 C9 124.8(4) . . ?
O4 C28 C9 110.7(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C24 C7 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C7 C24 H24 119.3 . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O1 C25 O2 123.4(4) . . ?
O1 C25 C8 125.0(4) . . ?
O2 C25 C8 111.5(4) . . ?
O5 C31 O6 124.4(4) . . ?
O5 C31 C14 125.3(4) . . ?
O6 C31 C14 110.3(4) . . ?
O7 C34 O8 124.2(4) . . ?
O7 C34 C15 125.1(4) . . ?
O8 C34 C15 110.7(3) . . ?
C30 C29 O4 108.2(4) . . ?
C30 C29 H29A 110.1 . . ?
O4 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
O4 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O8 C35 C36 106.6(4) . . ?
O8 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O8 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C26 O2 106.8(7) . . ?
C27 C26 H26A 110.4 . . ?
O2 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
O2 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C33 C32 O6 108.0(9) . . ?
C33 C32 H32A 110.1 . . ?
O6 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
O6 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.046



