# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_cu_20190501_TQF_01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1997724'
loop_
_audit_author_name
_audit_author_address
'Chaoqi Ke'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 O9'
_chemical_formula_sum            'C28 H26 O9'
_chemical_formula_weight         506.49

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.395(3)
_cell_length_b                   17.287(4)
_cell_length_c                   17.363(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4920.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      74.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54184   16.373   17.253   17.357   90.017   89.995   89.980
;
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42104
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.608
_diffrn_reflns_theta_max         74.179
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9703
_reflns_number_gt                8938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.993

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+0.2979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 3692 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9703
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.005
_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
O001 O 0.83294(10) 0.51515(9) 0.94352(9) 0.0472(3) Uani 1 1 d . . . . .
O1 O 0.89881(16) 0.30248(13) 0.71957(14) 0.0834(6) Uani 1 1 d . . . . .
O002 O 0.77778(9) 0.63096(8) 0.89501(9) 0.0474(3) Uani 1 1 d . . . . .
O003 O 0.88123(10) 1.03846(9) 0.35596(9) 0.0514(4) Uani 1 1 d . . . . .
O004 O 0.75370(10) 1.07736(10) 0.30794(9) 0.0532(4) Uani 1 1 d . . . . .
O005 O 0.82794(11) 0.92324(10) 0.26004(10) 0.0562(4) Uani 1 1 d . . . . .
O006 O 0.58546(10) 0.60725(10) 0.80972(11) 0.0580(4) Uani 1 1 d . . . . .
O007 O 0.65355(11) 0.46768(10) 0.92228(10) 0.0570(4) Uani 1 1 d . . . . .
O008 O 0.65681(11) 0.57715(10) 0.99173(9) 0.0560(4) Uani 1 1 d . . . . .
O009 O 0.72091(11) 0.90307(11) 0.33814(11) 0.0641(5) Uani 1 1 d . . . . .
O00A O 0.79357(13) 0.71550(12) 0.52947(11) 0.0700(5) Uani 1 1 d . . . . .
O00B O 0.97617(12) 1.07720(12) 0.71702(11) 0.0662(5) Uani 1 1 d . . . . .
O00C O 0.88196(11) 0.84906(11) 0.42440(12) 0.0659(5) Uani 1 1 d . . . . .
O00D O 0.53280(14) 1.21519(14) 0.42992(13) 0.0796(6) Uani 1 1 d . . . . .
O00E O 0.65357(14) 0.71144(11) 0.84956(15) 0.0790(6) Uani 1 1 d . . . . .
O00F O 0.54134(13) 1.14243(13) 0.54127(12) 0.0738(5) Uani 1 1 d . . . . .
O00G O 0.97618(14) 0.29942(12) 0.83080(14) 0.0802(6) Uani 1 1 d . . . . .
O00H O 0.97867(12) 0.93794(12) 0.41621(16) 0.0805(6) Uani 1 1 d . . . . .
C00J C 0.71386(12) 0.58403(12) 0.86687(12) 0.0426(4) Uani 1 1 d . . . . .
C00K C 0.80470(13) 0.47399(12) 0.81253(13) 0.0435(4) Uani 1 1 d . . . . .
C00L C 0.85108(13) 0.62760(13) 1.01600(13) 0.0470(5) Uani 1 1 d . . . . .
C00M C 0.85018(13) 0.46926(12) 0.87968(13) 0.0446(4) Uani 1 1 d . . . . .
C00N C 0.64875(14) 0.64379(13) 0.84098(13) 0.0489(5) Uani 1 1 d . . . . .
C00O C 0.71722(14) 1.05246(13) 0.44106(13) 0.0477(5) Uani 1 1 d . . . . .
C00P C 0.87216(16) 1.08742(14) 0.53326(14) 0.0534(5) Uani 1 1 d . . . . .
H00P H 0.865190 1.123827 0.494379 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.67256(13) 0.53389(13) 0.92970(13) 0.0449(4) Uani 1 1 d . . . . .
C00R C 0.73691(12) 0.53257(12) 0.79714(12) 0.0419(4) Uani 1 1 d . . . . .
H00R H 0.688129 0.501923 0.785590 0.050 Uiso 1 1 calc R U . . .
C00S C 0.90952(14) 0.91965(14) 0.41041(13) 0.0500(5) Uani 1 1 d . . . . .
C00T C 0.87536(16) 0.36235(14) 0.76787(15) 0.0560(6) Uani 1 1 d . . . . .
C00U C 0.75338(13) 0.58050(13) 0.72525(13) 0.0449(4) Uani 1 1 d . . . . .
C00V C 0.77782(16) 0.66828(14) 0.59136(14) 0.0537(5) Uani 1 1 d . . . . .
C00W C 0.78694(14) 0.92991(13) 0.32561(13) 0.0493(5) Uani 1 1 d . . . . .
C00X C 0.92906(14) 1.05284(14) 0.65631(13) 0.0509(5) Uani 1 1 d . . . . .
C00Y C 0.83545(14) 1.01497(13) 0.52670(13) 0.0457(4) Uani 1 1 d . . . . .
C00Z C 0.89243(16) 0.98082(15) 0.65131(15) 0.0566(6) Uani 1 1 d . . . . .
H00Z H 0.898487 0.944927 0.690801 0.068 Uiso 1 1 calc R U . . .
C010 C 0.78441(13) 0.99301(13) 0.45657(13) 0.0463(5) Uani 1 1 d . . . . .
H010 H 0.756499 0.944732 0.470020 0.056 Uiso 1 1 calc R U . . .
C011 C 0.60240(15) 1.12083(15) 0.49095(15) 0.0552(5) Uani 1 1 d . . . . .
C012 C 0.84379(13) 0.59555(12) 0.93521(13) 0.0453(4) Uani 1 1 d . . . . .
H012 H 0.894661 0.605361 0.907230 0.054 Uiso 1 1 calc R U . . .
C013 C 0.81851(15) 0.63182(15) 0.71929(14) 0.0544(5) Uani 1 1 d . . . . .
H013 H 0.854691 0.636803 0.760241 0.065 Uiso 1 1 calc R U . . .
C014 C 0.83741(15) 1.09604(13) 0.31361(13) 0.0505(5) Uani 1 1 d . . . . .
H014 H 0.843074 1.145932 0.339872 0.061 Uiso 1 1 calc R U . . .
C015 C 0.70738(14) 1.09345(14) 0.37344(14) 0.0514(5) Uani 1 1 d . . . . .
C016 C 0.83897(13) 0.97408(13) 0.38593(12) 0.0453(4) Uani 1 1 d . . . . .
C017 C 0.84639(16) 0.96292(14) 0.58626(14) 0.0546(5) Uani 1 1 d . . . . .
H017 H 0.822228 0.914375 0.582796 0.065 Uiso 1 1 calc R U . . .
C018 C 0.70215(15) 0.57361(15) 0.66186(14) 0.0531(5) Uani 1 1 d . . . . .
H018 H 0.658607 0.539208 0.664179 0.064 Uiso 1 1 calc R U . . .
C019 C 0.91124(15) 0.41321(14) 0.89166(15) 0.0524(5) Uani 1 1 d . . . . .
H019 H 0.942788 0.412366 0.936168 0.063 Uiso 1 1 calc R U . . .
C01A C 0.92147(15) 0.36019(14) 0.83418(16) 0.0559(6) Uani 1 1 d . . . . .
C01B C 0.91283(16) 0.59899(15) 1.06281(15) 0.0574(6) Uani 1 1 d . . . . .
H01B H 0.950139 0.563620 1.043122 0.069 Uiso 1 1 calc R U . . .
C01C C 0.81853(15) 0.41839(14) 0.75440(14) 0.0514(5) Uani 1 1 d . . . . .
H01C H 0.789739 0.419927 0.708273 0.062 Uiso 1 1 calc R U . . .
C01D C 0.64740(17) 1.15086(17) 0.36351(15) 0.0612(6) Uani 1 1 d . . . . .
H01D H 0.642801 1.178700 0.317883 0.073 Uiso 1 1 calc R U . . .
C01E C 0.91906(16) 1.10571(15) 0.59738(14) 0.0557(5) Uani 1 1 d . . . . .
H01E H 0.943926 1.153949 0.600661 0.067 Uiso 1 1 calc R U . . .
C01F C 0.86997(15) 1.10351(13) 0.23214(14) 0.0516(5) Uani 1 1 d . . . . .
C01G C 0.66148(15) 1.06602(15) 0.50143(15) 0.0549(5) Uani 1 1 d . . . . .
H01G H 0.664820 1.038350 0.547261 0.066 Uiso 1 1 calc R U . . .
C01H C 0.83040(16) 0.67580(16) 0.65308(15) 0.0597(6) Uani 1 1 d . . . . .
H01H H 0.873815 0.710319 0.650397 0.072 Uiso 1 1 calc R U . . .
C01I C 0.86376(19) 0.67419(17) 1.17038(15) 0.0654(7) Uani 1 1 d . . . . .
C01J C 0.71392(17) 0.61648(15) 0.59519(14) 0.0575(6) Uani 1 1 d . . . . .
H01J H 0.679014 0.610330 0.553417 0.069 Uiso 1 1 calc R U . . .
C01K C 0.93279(16) 1.05933(16) 0.20365(15) 0.0581(6) Uani 1 1 d . . . . .
H01K H 0.958777 1.023784 0.235491 0.070 Uiso 1 1 calc R U . . .
C01L C 0.91900(19) 0.62293(17) 1.13852(16) 0.0651(7) Uani 1 1 d . . . . .
H01L H 0.961369 0.604083 1.168801 0.078 Uiso 1 1 calc R U . . .
C01M C 0.92150(18) 1.12026(16) 0.07871(15) 0.0606(6) Uani 1 1 d . . . . .
C01N C 0.59618(16) 1.16361(16) 0.42451(16) 0.0596(6) Uani 1 1 d . . . . .
C01O C 0.79762(16) 0.68155(15) 1.04548(16) 0.0587(6) Uani 1 1 d . . . . .
H01O H 0.758116 0.703664 1.013966 0.070 Uiso 1 1 calc R U . . .
C01P C 0.50306(18) 1.20789(18) 0.50645(19) 0.0709(7) Uani 1 1 d . . . . .
H01A H 0.444350 1.200961 0.505901 0.085 Uiso 1 1 calc R U . . .
H01F H 0.515464 1.254296 0.535590 0.085 Uiso 1 1 calc R U . . .
C01Q C 0.95774(17) 1.06741(17) 0.12764(16) 0.0623(6) Uani 1 1 d . . . . .
H01Q H 0.999865 1.036491 0.109224 0.075 Uiso 1 1 calc R U . . .
C01R C 0.80304(19) 0.70280(18) 1.12274(18) 0.0686(7) Uani 1 1 d . . . . .
H01R H 0.764876 0.737099 1.142861 0.082 Uiso 1 1 calc R U . . .
C01S C 0.8351(2) 1.15785(18) 0.18463(18) 0.0752(8) Uani 1 1 d . . . . .
H01S H 0.794108 1.189816 0.203481 0.090 Uiso 1 1 calc R U . . .
C01T C 0.9791(2) 1.0299(2) 0.78406(17) 0.0734(8) Uani 1 1 d . . . . .
H01I H 0.924865 1.022218 0.803327 0.110 Uiso 1 1 calc R U . . .
H01M H 1.011653 1.054911 0.822745 0.110 Uiso 1 1 calc R U . . .
H01N H 1.002907 0.980830 0.771328 0.110 Uiso 1 1 calc R U . . .
C01U C 0.52348(17) 0.6565(2) 0.77662(19) 0.0727(8) Uani 1 1 d . . . . .
H01P H 0.548414 0.692359 0.741523 0.109 Uiso 1 1 calc R U . . .
H01T H 0.496408 0.684614 0.816898 0.109 Uiso 1 1 calc R U . . .
H01U H 0.484459 0.625413 0.749439 0.109 Uiso 1 1 calc R U . . .
C01V C 0.7460(2) 0.70510(19) 0.46107(16) 0.0708(7) Uani 1 1 d . . . . .
H01V H 0.762375 0.742362 0.423095 0.106 Uiso 1 1 calc R U . . .
H01W H 0.689308 0.712100 0.472939 0.106 Uiso 1 1 calc R U . . .
H01X H 0.754500 0.653857 0.441314 0.106 Uiso 1 1 calc R U . . .
C01W C 0.7830(2) 0.8912(2) 0.19679(18) 0.0799(9) Uani 1 1 d . . . . .
H01Y H 0.750711 0.930998 0.173179 0.120 Uiso 1 1 calc R U . . .
H01Z H 0.747847 0.850816 0.215272 0.120 Uiso 1 1 calc R U . . .
H011 H 0.820266 0.870284 0.159589 0.120 Uiso 1 1 calc R U . . .
C01X C 0.6166(2) 0.5383(2) 1.05474(16) 0.0735(8) Uani 1 1 d . . . . .
H015 H 0.567258 0.514622 1.036494 0.110 Uiso 1 1 calc R U . . .
H016 H 0.603645 0.575204 1.094231 0.110 Uiso 1 1 calc R U . . .
H020 H 0.652017 0.499298 1.075407 0.110 Uiso 1 1 calc R U . . .
C01Y C 0.9429(2) 0.79272(19) 0.4482(2) 0.0793(9) Uani 1 1 d . . . . .
H021 H 0.921898 0.741440 0.440582 0.119 Uiso 1 1 calc R U . . .
H022 H 0.955464 0.800122 0.501690 0.119 Uiso 1 1 calc R U . . .
H023 H 0.991424 0.799433 0.418031 0.119 Uiso 1 1 calc R U . . .
C01Z C 0.8604(2) 1.1654(2) 0.10948(19) 0.0805(9) Uani 1 1 d . . . . .
H024 H 0.835387 1.202204 0.078381 0.097 Uiso 1 1 calc R U . . .
C020 C 0.9516(3) 0.2560(2) 0.7648(3) 0.1005(13) Uani 1 1 d . . . . .
H02A H 0.999046 0.241268 0.734907 0.121 Uiso 1 1 calc R U . . .
H02B H 0.923544 0.209310 0.780862 0.121 Uiso 1 1 calc R U . . .
C021 C 0.9466(2) 1.1269(2) -0.00503(17) 0.0810(9) Uani 1 1 d . . . . .
H02C H 0.923270 1.084882 -0.033749 0.121 Uiso 1 1 calc R U . . .
H02D H 1.004970 1.124787 -0.008801 0.121 Uiso 1 1 calc R U . . .
H02E H 0.927431 1.175109 -0.025579 0.121 Uiso 1 1 calc R U . . .
C022 C 0.8691(3) 0.6952(2) 1.25479(18) 0.0872(10) Uani 1 1 d . . . . .
H02F H 0.916936 0.725944 1.263538 0.131 Uiso 1 1 calc R U . . .
H02G H 0.872114 0.648812 1.285068 0.131 Uiso 1 1 calc R U . . .
H02H H 0.821531 0.724130 1.269336 0.131 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
O001 C00M 1.392(3) . ?
O001 C012 1.409(3) . ?
O1 C00T 1.387(3) . ?
O1 C020 1.418(4) . ?
O002 C00J 1.413(3) . ?
O002 C012 1.426(3) . ?
O003 C016 1.410(3) . ?
O003 C014 1.431(3) . ?
O004 C015 1.395(3) . ?
O004 C014 1.413(3) . ?
O005 C00W 1.327(3) . ?
O005 C01W 1.434(3) . ?
O006 C00N 1.331(3) . ?
O006 C01U 1.445(3) . ?
O007 C00Q 1.193(3) . ?
O008 C00Q 1.336(3) . ?
O008 C01X 1.443(3) . ?
O009 C00W 1.198(3) . ?
O00A C00V 1.374(3) . ?
O00A C01V 1.432(3) . ?
O00B C00X 1.373(3) . ?
O00B C01T 1.423(4) . ?
O00C C00S 1.324(3) . ?
O00C C01Y 1.455(3) . ?
O00D C01N 1.372(3) . ?
O00D C01P 1.421(4) . ?
O00E C00N 1.182(3) . ?
O00F C011 1.380(3) . ?
O00F C01P 1.428(4) . ?
O00G C01A 1.383(3) . ?
O00G C020 1.427(4) . ?
O00H C00S 1.181(3) . ?
C00J C00Q 1.549(3) . ?
C00J C00R 1.549(3) . ?
C00J C00N 1.552(3) . ?
C00K C00M 1.386(3) . ?
C00K C01C 1.412(3) . ?
C00K C00R 1.527(3) . ?
C00L C01O 1.378(4) . ?
C00L C01B 1.389(3) . ?
C00L C012 1.513(3) . ?
C00M C019 1.409(3) . ?
C00O C015 1.381(3) . ?
C00O C01G 1.410(3) . ?
C00O C010 1.530(3) . ?
C00P C01E 1.389(3) . ?
C00P C00Y 1.394(3) . ?
C00P H00P 0.9300 . ?
C00R C00U 1.522(3) . ?
C00R H00R 0.9800 . ?
C00S C016 1.551(3) . ?
C00T C01C 1.364(4) . ?
C00T C01A 1.378(4) . ?
C00U C018 1.390(3) . ?
C00U C013 1.392(3) . ?
C00V C01J 1.380(4) . ?
C00V C01H 1.382(4) . ?
C00W C016 1.552(3) . ?
C00X C01E 1.382(4) . ?
C00X C00Z 1.385(4) . ?
C00Y C017 1.382(3) . ?
C00Y C010 1.525(3) . ?
C00Z C017 1.393(4) . ?
C00Z H00Z 0.9300 . ?
C010 C016 1.553(3) . ?
C010 H010 0.9800 . ?
C011 C01G 1.367(4) . ?
C011 C01N 1.374(4) . ?
C012 H012 0.9800 . ?
C013 C01H 1.392(3) . ?
C013 H013 0.9300 . ?
C014 C01F 1.517(3) . ?
C014 H014 0.9800 . ?
C015 C01D 1.408(4) . ?
C017 H017 0.9300 . ?
C018 C01J 1.388(4) . ?
C018 H018 0.9300 . ?
C019 C01A 1.365(4) . ?
C019 H019 0.9300 . ?
C01B C01L 1.382(4) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D C01N 1.370(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01K 1.374(4) . ?
C01F C01S 1.374(4) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I C01L 1.383(4) . ?
C01I C01R 1.386(4) . ?
C01I C022 1.512(4) . ?
C01J H01J 0.9300 . ?
C01K C01Q 1.389(4) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M C01Z 1.378(4) . ?
C01M C01Q 1.382(4) . ?
C01M C021 1.515(4) . ?
C01O C01R 1.394(4) . ?
C01O H01O 0.9300 . ?
C01P H01A 0.9700 . ?
C01P H01F 0.9700 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S C01Z 1.375(4) . ?
C01S H01S 0.9300 . ?
C01T H01I 0.9600 . ?
C01T H01M 0.9600 . ?
C01T H01N 0.9600 . ?
C01U H01P 0.9600 . ?
C01U H01T 0.9600 . ?
C01U H01U 0.9600 . ?
C01V H01V 0.9600 . ?
C01V H01W 0.9600 . ?
C01V H01X 0.9600 . ?
C01W H01Y 0.9600 . ?
C01W H01Z 0.9600 . ?
C01W H011 0.9600 . ?
C01X H015 0.9600 . ?
C01X H016 0.9600 . ?
C01X H020 0.9600 . ?
C01Y H021 0.9600 . ?
C01Y H022 0.9600 . ?
C01Y H023 0.9600 . ?
C01Z H024 0.9300 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 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
C00M O001 C012 117.07(17) . . ?
C00T O1 C020 104.9(2) . . ?
C00J O002 C012 119.06(16) . . ?
C016 O003 C014 119.47(18) . . ?
C015 O004 C014 115.22(18) . . ?
C00W O005 C01W 115.5(2) . . ?
C00N O006 C01U 115.5(2) . . ?
C00Q O008 C01X 116.0(2) . . ?
C00V O00A C01V 118.1(2) . . ?
C00X O00B C01T 118.1(2) . . ?
C00S O00C C01Y 115.8(2) . . ?
C01N O00D C01P 105.4(2) . . ?
C011 O00F C01P 105.4(2) . . ?
C01A O00G C020 104.5(2) . . ?
O002 C00J C00Q 113.70(17) . . ?
O002 C00J C00R 114.78(17) . . ?
C00Q C00J C00R 109.61(17) . . ?
O002 C00J C00N 103.19(17) . . ?
C00Q C00J C00N 106.01(17) . . ?
C00R C00J C00N 108.89(17) . . ?
C00M C00K C01C 118.3(2) . . ?
C00M C00K C00R 125.29(19) . . ?
C01C C00K C00R 116.31(19) . . ?
C01O C00L C01B 119.1(2) . . ?
C01O C00L C012 122.8(2) . . ?
C01B C00L C012 118.0(2) . . ?
C00K C00M O001 121.79(19) . . ?
C00K C00M C019 123.2(2) . . ?
O001 C00M C019 114.8(2) . . ?
O00E C00N O006 125.0(2) . . ?
O00E C00N C00J 125.2(2) . . ?
O006 C00N C00J 109.79(18) . . ?
C015 C00O C01G 118.1(2) . . ?
C015 C00O C010 125.3(2) . . ?
C01G C00O C010 116.6(2) . . ?
C01E C00P C00Y 120.6(2) . . ?
C01E C00P H00P 119.7 . . ?
C00Y C00P H00P 119.7 . . ?
O007 C00Q O008 125.0(2) . . ?
O007 C00Q C00J 125.1(2) . . ?
O008 C00Q C00J 109.81(18) . . ?
C00U C00R C00K 112.04(17) . . ?
C00U C00R C00J 111.81(17) . . ?
C00K C00R C00J 114.94(17) . . ?
C00U C00R H00R 105.7 . . ?
C00K C00R H00R 105.7 . . ?
C00J C00R H00R 105.7 . . ?
O00H C00S O00C 124.0(2) . . ?
O00H C00S C016 125.2(2) . . ?
O00C C00S C016 110.80(19) . . ?
C01C C00T C01A 122.5(2) . . ?
C01C C00T O1 128.0(2) . . ?
C01A C00T O1 109.5(2) . . ?
C018 C00U C013 117.3(2) . . ?
C018 C00U C00R 119.71(19) . . ?
C013 C00U C00R 123.0(2) . . ?
O00A C00V C01J 124.5(2) . . ?
O00A C00V C01H 115.7(2) . . ?
C01J C00V C01H 119.8(2) . . ?
O009 C00W O005 125.5(2) . . ?
O009 C00W C016 124.4(2) . . ?
O005 C00W C016 110.08(19) . . ?
O00B C00X C01E 115.6(2) . . ?
O00B C00X C00Z 124.6(2) . . ?
C01E C00X C00Z 119.8(2) . . ?
C017 C00Y C00P 117.9(2) . . ?
C017 C00Y C010 120.4(2) . . ?
C00P C00Y C010 121.7(2) . . ?
C00X C00Z C017 119.0(2) . . ?
C00X C00Z H00Z 120.5 . . ?
C017 C00Z H00Z 120.5 . . ?
C00Y C010 C00O 111.60(18) . . ?
C00Y C010 C016 111.52(18) . . ?
C00O C010 C016 114.66(19) . . ?
C00Y C010 H010 106.1 . . ?
C00O C010 H010 106.1 . . ?
C016 C010 H010 106.1 . . ?
C01G C011 C01N 122.5(2) . . ?
C01G C011 O00F 128.1(2) . . ?
C01N C011 O00F 109.4(2) . . ?
O001 C012 O002 112.21(17) . . ?
O001 C012 C00L 106.04(17) . . ?
O002 C012 C00L 110.89(18) . . ?
O001 C012 H012 109.2 . . ?
O002 C012 H012 109.2 . . ?
C00L C012 H012 109.2 . . ?
C01H C013 C00U 121.1(2) . . ?
C01H C013 H013 119.4 . . ?
C00U C013 H013 119.4 . . ?
O004 C014 O003 111.37(18) . . ?
O004 C014 C01F 107.22(19) . . ?
O003 C014 C01F 111.20(19) . . ?
O004 C014 H014 109.0 . . ?
O003 C014 H014 109.0 . . ?
C01F C014 H014 109.0 . . ?
C00O C015 O004 121.8(2) . . ?
C00O C015 C01D 123.2(2) . . ?
O004 C015 C01D 114.9(2) . . ?
O003 C016 C00S 102.33(18) . . ?
O003 C016 C00W 114.16(18) . . ?
C00S C016 C00W 107.24(18) . . ?
O003 C016 C010 114.09(18) . . ?
C00S C016 C010 109.95(18) . . ?
C00W C016 C010 108.67(18) . . ?
C00Y C017 C00Z 122.2(2) . . ?
C00Y C017 H017 118.9 . . ?
C00Z C017 H017 118.9 . . ?
C01J C018 C00U 122.1(2) . . ?
C01J C018 H018 119.0 . . ?
C00U C018 H018 119.0 . . ?
C01A C019 C00M 116.2(2) . . ?
C01A C019 H019 121.9 . . ?
C00M C019 H019 121.9 . . ?
C019 C01A C00T 121.7(2) . . ?
C019 C01A O00G 128.4(2) . . ?
C00T C01A O00G 109.9(2) . . ?
C01L C01B C00L 120.2(3) . . ?
C01L C01B H01B 119.9 . . ?
C00L C01B H01B 119.9 . . ?
C00T C01C C00K 118.1(2) . . ?
C00T C01C H01C 121.0 . . ?
C00K C01C H01C 121.0 . . ?
C01N C01D C015 116.6(2) . . ?
C01N C01D H01D 121.7 . . ?
C015 C01D H01D 121.7 . . ?
C00X C01E C00P 120.6(2) . . ?
C00X C01E H01E 119.7 . . ?
C00P C01E H01E 119.7 . . ?
C01K C01F C01S 118.4(2) . . ?
C01K C01F C014 123.5(2) . . ?
C01S C01F C014 118.1(2) . . ?
C011 C01G C00O 118.4(2) . . ?
C011 C01G H01G 120.8 . . ?
C00O C01G H01G 120.8 . . ?
C00V C01H C013 120.1(2) . . ?
C00V C01H H01H 119.9 . . ?
C013 C01H H01H 119.9 . . ?
C01L C01I C01R 117.4(2) . . ?
C01L C01I C022 120.2(3) . . ?
C01R C01I C022 122.3(3) . . ?
C00V C01J C018 119.5(2) . . ?
C00V C01J H01J 120.3 . . ?
C018 C01J H01J 120.3 . . ?
C01F C01K C01Q 120.5(3) . . ?
C01F C01K H01K 119.8 . . ?
C01Q C01K H01K 119.8 . . ?
C01B C01L C01I 121.6(3) . . ?
C01B C01L H01L 119.2 . . ?
C01I C01L H01L 119.2 . . ?
C01Z C01M C01Q 116.7(2) . . ?
C01Z C01M C021 121.8(3) . . ?
C01Q C01M C021 121.5(3) . . ?
C01D C01N C011 121.1(2) . . ?
C01D C01N O00D 128.4(3) . . ?
C011 C01N O00D 110.4(2) . . ?
C00L C01O C01R 119.7(3) . . ?
C00L C01O H01O 120.2 . . ?
C01R C01O H01O 120.2 . . ?
O00D C01P O00F 108.4(2) . . ?
O00D C01P H01A 110.0 . . ?
O00F C01P H01A 110.0 . . ?
O00D C01P H01F 110.0 . . ?
O00F C01P H01F 110.0 . . ?
H01A C01P H01F 108.4 . . ?
C01M C01Q C01K 121.6(3) . . ?
C01M C01Q H01Q 119.2 . . ?
C01K C01Q H01Q 119.2 . . ?
C01I C01R C01O 121.8(3) . . ?
C01I C01R H01R 119.1 . . ?
C01O C01R H01R 119.1 . . ?
C01Z C01S C01F 120.6(3) . . ?
C01Z C01S H01S 119.7 . . ?
C01F C01S H01S 119.7 . . ?
O00B C01T H01I 109.5 . . ?
O00B C01T H01M 109.5 . . ?
H01I C01T H01M 109.5 . . ?
O00B C01T H01N 109.5 . . ?
H01I C01T H01N 109.5 . . ?
H01M C01T H01N 109.5 . . ?
O006 C01U H01P 109.5 . . ?
O006 C01U H01T 109.5 . . ?
H01P C01U H01T 109.5 . . ?
O006 C01U H01U 109.5 . . ?
H01P C01U H01U 109.5 . . ?
H01T C01U H01U 109.5 . . ?
O00A C01V H01V 109.5 . . ?
O00A C01V H01W 109.5 . . ?
H01V C01V H01W 109.5 . . ?
O00A C01V H01X 109.5 . . ?
H01V C01V H01X 109.5 . . ?
H01W C01V H01X 109.5 . . ?
O005 C01W H01Y 109.5 . . ?
O005 C01W H01Z 109.5 . . ?
H01Y C01W H01Z 109.5 . . ?
O005 C01W H011 109.5 . . ?
H01Y C01W H011 109.5 . . ?
H01Z C01W H011 109.5 . . ?
O008 C01X H015 109.5 . . ?
O008 C01X H016 109.5 . . ?
H015 C01X H016 109.5 . . ?
O008 C01X H020 109.5 . . ?
H015 C01X H020 109.5 . . ?
H016 C01X H020 109.5 . . ?
O00C C01Y H021 109.5 . . ?
O00C C01Y H022 109.5 . . ?
H021 C01Y H022 109.5 . . ?
O00C C01Y H023 109.5 . . ?
H021 C01Y H023 109.5 . . ?
H022 C01Y H023 109.5 . . ?
C01S C01Z C01M 122.2(3) . . ?
C01S C01Z H024 118.9 . . ?
C01M C01Z H024 118.9 . . ?
O1 C020 O00G 108.6(2) . . ?
O1 C020 H02A 110.0 . . ?
O00G C020 H02A 110.0 . . ?
O1 C020 H02B 110.0 . . ?
O00G C020 H02B 110.0 . . ?
H02A C020 H02B 108.3 . . ?
C01M C021 H02C 109.5 . . ?
C01M C021 H02D 109.5 . . ?
H02C C021 H02D 109.5 . . ?
C01M C021 H02E 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C01I C022 H02F 109.5 . . ?
C01I C022 H02G 109.5 . . ?
H02F C022 H02G 109.5 . . ?
C01I C022 H02H 109.5 . . ?
H02F C022 H02H 109.5 . . ?
H02G C022 H02H 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
C012 O002 C00J C00Q 55.9(2) . . . . ?
C012 O002 C00J C00R -71.4(2) . . . . ?
C012 O002 C00J C00N 170.26(18) . . . . ?
C01C C00K C00M O001 -171.33(19) . . . . ?
C00R C00K C00M O001 5.4(3) . . . . ?
C01C C00K C00M C019 2.1(3) . . . . ?
C00R C00K C00M C019 178.9(2) . . . . ?
C012 O001 C00M C00K -65.3(3) . . . . ?
C012 O001 C00M C019 120.8(2) . . . . ?
C01U O006 C00N O00E 7.3(4) . . . . ?
C01U O006 C00N C00J -174.5(2) . . . . ?
O002 C00J C00N O00E -4.5(3) . . . . ?
C00Q C00J C00N O00E 115.3(3) . . . . ?
C00R C00J C00N O00E -126.9(3) . . . . ?
O002 C00J C00N O006 177.35(18) . . . . ?
C00Q C00J C00N O006 -62.9(2) . . . . ?
C00R C00J C00N O006 55.0(2) . . . . ?
C01X O008 C00Q O007 2.6(3) . . . . ?
C01X O008 C00Q C00J 178.7(2) . . . . ?
O002 C00J C00Q O007 -137.3(2) . . . . ?
C00R C00J C00Q O007 -7.4(3) . . . . ?
C00N C00J C00Q O007 110.0(2) . . . . ?
O002 C00J C00Q O008 46.5(2) . . . . ?
C00R C00J C00Q O008 176.46(17) . . . . ?
C00N C00J C00Q O008 -66.2(2) . . . . ?
C00M C00K C00R C00U 122.8(2) . . . . ?
C01C C00K C00R C00U -60.4(2) . . . . ?
C00M C00K C00R C00J -6.3(3) . . . . ?
C01C C00K C00R C00J 170.53(19) . . . . ?
O002 C00J C00R C00U -68.0(2) . . . . ?
C00Q C00J C00R C00U 162.65(17) . . . . ?
C00N C00J C00R C00U 47.1(2) . . . . ?
O002 C00J C00R C00K 61.2(2) . . . . ?
C00Q C00J C00R C00K -68.2(2) . . . . ?
C00N C00J C00R C00K 176.28(17) . . . . ?
C01Y O00C C00S O00H 0.0(4) . . . . ?
C01Y O00C C00S C016 -179.8(2) . . . . ?
C020 O1 C00T C01C -172.9(3) . . . . ?
C020 O1 C00T C01A 9.6(4) . . . . ?
C00K C00R C00U C018 114.6(2) . . . . ?
C00J C00R C00U C018 -114.7(2) . . . . ?
C00K C00R C00U C013 -65.2(3) . . . . ?
C00J C00R C00U C013 65.5(3) . . . . ?
C01V O00A C00V C01J -6.8(4) . . . . ?
C01V O00A C00V C01H 174.1(3) . . . . ?
C01W O005 C00W O009 9.8(4) . . . . ?
C01W O005 C00W C016 -173.2(2) . . . . ?
C01T O00B C00X C01E 171.2(2) . . . . ?
C01T O00B C00X C00Z -8.8(4) . . . . ?
C01E C00P C00Y C017 0.9(4) . . . . ?
C01E C00P C00Y C010 -179.3(2) . . . . ?
O00B C00X C00Z C017 -179.6(2) . . . . ?
C01E C00X C00Z C017 0.4(4) . . . . ?
C017 C00Y C010 C00O 126.4(2) . . . . ?
C00P C00Y C010 C00O -53.4(3) . . . . ?
C017 C00Y C010 C016 -103.9(2) . . . . ?
C00P C00Y C010 C016 76.3(3) . . . . ?
C015 C00O C010 C00Y 122.0(2) . . . . ?
C01G C00O C010 C00Y -57.7(3) . . . . ?
C015 C00O C010 C016 -6.0(3) . . . . ?
C01G C00O C010 C016 174.24(19) . . . . ?
C01P O00F C011 C01G 173.1(3) . . . . ?
C01P O00F C011 C01N -7.2(3) . . . . ?
C00M O001 C012 O002 78.6(2) . . . . ?
C00M O001 C012 C00L -160.20(17) . . . . ?
C00J O002 C012 O001 -2.3(3) . . . . ?
C00J O002 C012 C00L -120.67(19) . . . . ?
C01O C00L C012 O001 -119.6(2) . . . . ?
C01B C00L C012 O001 58.1(3) . . . . ?
C01O C00L C012 O002 2.4(3) . . . . ?
C01B C00L C012 O002 -179.9(2) . . . . ?
C018 C00U C013 C01H 1.6(4) . . . . ?
C00R C00U C013 C01H -178.6(2) . . . . ?
C015 O004 C014 O003 78.9(2) . . . . ?
C015 O004 C014 C01F -159.24(19) . . . . ?
C016 O003 C014 O004 -0.5(3) . . . . ?
C016 O003 C014 C01F -120.0(2) . . . . ?
C01G C00O C015 O004 -172.5(2) . . . . ?
C010 C00O C015 O004 7.7(4) . . . . ?
C01G C00O C015 C01D 3.6(4) . . . . ?
C010 C00O C015 C01D -176.2(2) . . . . ?
C014 O004 C015 C00O -68.6(3) . . . . ?
C014 O004 C015 C01D 115.0(2) . . . . ?
C014 O003 C016 C00S 168.17(18) . . . . ?
C014 O003 C016 C00W 52.7(3) . . . . ?
C014 O003 C016 C010 -73.1(2) . . . . ?
O00H C00S C016 O003 14.0(3) . . . . ?
O00C C00S C016 O003 -166.20(19) . . . . ?
O00H C00S C016 C00W 134.4(3) . . . . ?
O00C C00S C016 C00W -45.8(2) . . . . ?
O00H C00S C016 C010 -107.6(3) . . . . ?
O00C C00S C016 C010 72.2(2) . . . . ?
O009 C00W C016 O003 -141.0(2) . . . . ?
O005 C00W C016 O003 42.0(3) . . . . ?
O009 C00W C016 C00S 106.4(3) . . . . ?
O005 C00W C016 C00S -70.6(2) . . . . ?
O009 C00W C016 C010 -12.4(3) . . . . ?
O005 C00W C016 C010 170.54(18) . . . . ?
C00Y C010 C016 O003 -67.8(2) . . . . ?
C00O C010 C016 O003 60.3(2) . . . . ?
C00Y C010 C016 C00S 46.5(2) . . . . ?
C00O C010 C016 C00S 174.54(17) . . . . ?
C00Y C010 C016 C00W 163.58(18) . . . . ?
C00O C010 C016 C00W -68.4(2) . . . . ?
C00P C00Y C017 C00Z -0.1(4) . . . . ?
C010 C00Y C017 C00Z -179.9(2) . . . . ?
C00X C00Z C017 C00Y -0.5(4) . . . . ?
C013 C00U C018 C01J -0.8(4) . . . . ?
C00R C00U C018 C01J 179.4(2) . . . . ?
C00K C00M C019 C01A -2.9(3) . . . . ?
O001 C00M C019 C01A 170.9(2) . . . . ?
C00M C019 C01A C00T 0.9(4) . . . . ?
C00M C019 C01A O00G -179.9(3) . . . . ?
C01C C00T C01A C019 1.9(4) . . . . ?
O1 C00T C01A C019 179.6(2) . . . . ?
C01C C00T C01A O00G -177.4(2) . . . . ?
O1 C00T C01A O00G 0.3(3) . . . . ?
C020 O00G C01A C019 170.8(3) . . . . ?
C020 O00G C01A C00T -9.9(4) . . . . ?
C01O C00L C01B C01L 1.7(4) . . . . ?
C012 C00L C01B C01L -176.1(2) . . . . ?
C01A C00T C01C C00K -2.7(4) . . . . ?
O1 C00T C01C C00K -180.0(3) . . . . ?
C00M C00K C01C C00T 0.8(3) . . . . ?
C00R C00K C01C C00T -176.3(2) . . . . ?
C00O C015 C01D C01N -1.7(4) . . . . ?
O004 C015 C01D C01N 174.6(2) . . . . ?
O00B C00X C01E C00P -179.6(2) . . . . ?
C00Z C00X C01E C00P 0.4(4) . . . . ?
C00Y C00P C01E C00X -1.0(4) . . . . ?
O004 C014 C01F C01K -121.2(3) . . . . ?
O003 C014 C01F C01K 0.8(3) . . . . ?
O004 C014 C01F C01S 59.4(3) . . . . ?
O003 C014 C01F C01S -178.6(3) . . . . ?
C01N C011 C01G C00O -0.9(4) . . . . ?
O00F C011 C01G C00O 178.8(2) . . . . ?
C015 C00O C01G C011 -2.2(3) . . . . ?
C010 C00O C01G C011 177.6(2) . . . . ?
O00A C00V C01H C013 178.5(2) . . . . ?
C01J C00V C01H C013 -0.6(4) . . . . ?
C00U C013 C01H C00V -0.9(4) . . . . ?
O00A C00V C01J C018 -177.7(3) . . . . ?
C01H C00V C01J C018 1.4(4) . . . . ?
C00U C018 C01J C00V -0.7(4) . . . . ?
C01S C01F C01K C01Q -2.8(4) . . . . ?
C014 C01F C01K C01Q 177.8(2) . . . . ?
C00L C01B C01L C01I 1.4(4) . . . . ?
C01R C01I C01L C01B -2.0(4) . . . . ?
C022 C01I C01L C01B 176.0(3) . . . . ?
C015 C01D C01N C011 -1.5(4) . . . . ?
C015 C01D C01N O00D -179.5(3) . . . . ?
C01G C011 C01N C01D 2.9(4) . . . . ?
O00F C011 C01N C01D -176.9(3) . . . . ?
C01G C011 C01N O00D -178.8(2) . . . . ?
O00F C011 C01N O00D 1.4(3) . . . . ?
C01P O00D C01N C01D -176.8(3) . . . . ?
C01P O00D C01N C011 5.0(3) . . . . ?
C01B C00L C01O C01R -4.1(4) . . . . ?
C012 C00L C01O C01R 173.6(2) . . . . ?
C01N O00D C01P O00F -9.4(3) . . . . ?
C011 O00F C01P O00D 10.2(3) . . . . ?
C01Z C01M C01Q C01K 1.1(4) . . . . ?
C021 C01M C01Q C01K -177.6(3) . . . . ?
C01F C01K C01Q C01M 0.9(4) . . . . ?
C01L C01I C01R C01O -0.4(4) . . . . ?
C022 C01I C01R C01O -178.4(3) . . . . ?
C00L C01O C01R C01I 3.5(4) . . . . ?
C01K C01F C01S C01Z 2.7(5) . . . . ?
C014 C01F C01S C01Z -177.9(3) . . . . ?
C01F C01S C01Z C01M -0.7(6) . . . . ?
C01Q C01M C01Z C01S -1.1(5) . . . . ?
C021 C01M C01Z C01S 177.6(4) . . . . ?
C00T O1 C020 O00G -15.8(4) . . . . ?
C01A O00G C020 O1 15.9(4) . . . . ?



_refine_diff_density_max         0.209
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_tqf003
_database_code_depnum_ccdc_archive 'CCDC 2026588'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 O9'
_chemical_formula_sum            'C28 H26 O9'
_chemical_formula_weight         506.49

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

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

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

_cell_length_a                   28.1257(8)
_cell_length_b                   28.1257(8)
_cell_length_c                   8.1020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5550.5(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    144(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      72.43

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             2394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      144(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25745
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         72.408
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.838
_reflns_number_total             4103
_reflns_number_gt                3853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.714
_reflns_Friedel_fraction_full    0.712

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²+1.5394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0136(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1437 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.2(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4103
_refine_ls_number_parameters     339
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2310
_refine_ls_wR_factor_gt          0.2163
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.213
_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
O1 O 0.28412(16) 0.37116(16) 0.4585(5) 0.0239(9) Uani 1 1 d . . . . .
O2 O 0.20994(16) 0.36379(16) 0.3263(5) 0.0259(9) Uani 1 1 d . . . . .
O3 O 0.2975(2) 0.42169(18) 0.8235(7) 0.0384(11) Uani 1 1 d . . . . .
O4 O 0.21851(17) 0.34299(16) 0.7792(5) 0.0254(9) Uani 1 1 d . . . . .
O5 O 0.18541(14) 0.40248(14) 0.6039(5) 0.0210(8) Uani 1 1 d . . . . .
O6 O 0.46035(16) 0.55328(17) 0.1253(5) 0.0260(9) Uani 1 1 d . . . . .
O7 O 0.27366(18) 0.56167(16) 0.7472(5) 0.0282(9) Uani 1 1 d . . . . .
O8 O 0.25174(17) 0.62139(16) 0.2217(6) 0.0287(9) Uani 1 1 d . . . . .
O9 O 0.21060(17) 0.53451(16) 0.1081(5) 0.0274(9) Uani 1 1 d . . . . .
C1 C 0.2959(3) 0.3475(2) 0.3166(8) 0.0318(13) Uani 1 1 d . . . . .
H1A H 0.329264 0.345570 0.337534 0.048 Uiso 1 1 calc R U . . .
H1B H 0.301442 0.370356 0.219325 0.048 Uiso 1 1 calc R U . . .
H1C H 0.265060 0.310399 0.296979 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2411(2) 0.37905(19) 0.4417(7) 0.0192(10) Uani 1 1 d . . . . .
C3 C 0.24002(19) 0.41334(19) 0.5848(6) 0.0175(10) Uani 1 1 d . . . . .
C4 C 0.2564(2) 0.3940(2) 0.7431(7) 0.0197(10) Uani 1 1 d . . . . .
C5 C 0.2263(3) 0.3204(2) 0.9316(7) 0.0292(12) Uani 1 1 d . . . . .
H5A H 0.192612 0.286144 0.958229 0.044 Uiso 1 1 calc R U . . .
H5B H 0.234927 0.346839 1.021426 0.044 Uiso 1 1 calc R U . . .
H5C H 0.256658 0.313051 0.917897 0.044 Uiso 1 1 calc R U . . .
C11 C 0.27707(19) 0.47644(18) 0.5589(6) 0.0171(10) Uani 1 1 d . . . . .
H11A H 0.293902 0.491577 0.669044 0.021 Uiso 1 1 calc R U . . .
C12 C 0.32476(19) 0.49664(18) 0.4392(6) 0.0172(10) Uani 1 1 d . . . . .
C13 C 0.37749(19) 0.5306(2) 0.5011(6) 0.0196(10) Uani 1 1 d . . . . .
H13 H 0.381795 0.540620 0.614377 0.024 Uiso 1 1 calc R U . . .
C14 C 0.42407(19) 0.5504(2) 0.4018(7) 0.0207(10) Uani 1 1 d . . . . .
H14 H 0.459528 0.573354 0.447094 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4181(2) 0.53622(19) 0.2367(7) 0.0196(10) Uani 1 1 d . . . . .
C16 C 0.3658(2) 0.5029(2) 0.1695(7) 0.0216(11) Uani 1 1 d . . . . .
H16 H 0.361671 0.493149 0.056006 0.026 Uiso 1 1 calc R U . . .
C17 C 0.31974(19) 0.4843(2) 0.2711(7) 0.0200(10) Uani 1 1 d . . . . .
H17 H 0.284193 0.462723 0.224726 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5147(2) 0.5835(3) 0.1930(8) 0.0288(12) Uani 1 1 d . . . . .
H18A H 0.541754 0.592288 0.105022 0.043 Uiso 1 1 calc R U . . .
H18B H 0.519449 0.561336 0.277634 0.043 Uiso 1 1 calc R U . . .
H18C H 0.520036 0.617630 0.242712 0.043 Uiso 1 1 calc R U . . .
C21 C 0.23370(19) 0.49508(19) 0.5308(6) 0.0171(9) Uani 1 1 d . . . . .
C22 C 0.25737(19) 0.55380(19) 0.6030(7) 0.0193(10) Uani 1 1 d . . . . .
C23 C 0.2614(2) 0.59757(18) 0.5007(7) 0.0213(10) Uani 1 1 d . . . . .
H23 H 0.273247 0.633125 0.544261 0.026 Uiso 1 1 calc R U . . .
C24 C 0.24767(19) 0.58578(19) 0.3402(7) 0.0202(10) Uani 1 1 d . . . . .
C25 C 0.2346(3) 0.5916(3) 0.0685(8) 0.0314(13) Uani 1 1 d . . . . .
H25A H 0.207482 0.598620 0.012374 0.038 Uiso 1 1 calc R U . . .
H25B H 0.266562 0.603217 -0.005578 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2232(2) 0.5313(2) 0.2694(6) 0.0202(10) Uani 1 1 d . . . . .
C27 C 0.2134(2) 0.4873(2) 0.3562(7) 0.0200(10) Uani 1 1 d . . . . .
H27 H 0.194099 0.451651 0.308691 0.024 Uiso 1 1 calc R U . . .
C31 C 0.18850(19) 0.45339(18) 0.6490(6) 0.0178(10) Uani 1 1 d . . . . .
H31 H 0.202458 0.462562 0.764847 0.021 Uiso 1 1 calc R U . . .
C32 C 0.13233(19) 0.4472(2) 0.6429(6) 0.0180(10) Uani 1 1 d . . . . .
C33 C 0.0902(2) 0.4075(2) 0.5439(7) 0.0213(10) Uani 1 1 d . . . . .
H33 H 0.097680 0.385705 0.470547 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0374(2) 0.4001(2) 0.5532(7) 0.0212(10) Uani 1 1 d . . . . .
H34 H 0.009052 0.372800 0.486910 0.025 Uiso 1 1 calc R U . . .
C35 C 0.0254(2) 0.4320(2) 0.6579(7) 0.0218(10) Uani 1 1 d . . . . .
C36 C 0.0681(2) 0.4731(2) 0.7517(7) 0.0199(10) Uani 1 1 d . . . . .
H36 H 0.061239 0.496516 0.820069 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1204(2) 0.4796(2) 0.7447(6) 0.0216(11) Uani 1 1 d . . . . .
H37 H 0.148736 0.506847 0.811315 0.026 Uiso 1 1 calc R U . . .
C38 C -0.0320(2) 0.4230(3) 0.6723(9) 0.0308(12) Uani 1 1 d . . . . .
H38A H -0.058068 0.383780 0.686939 0.046 Uiso 1 1 calc R U . . .
H38B H -0.041228 0.436046 0.571679 0.046 Uiso 1 1 calc R U . . .
H38C H -0.034068 0.443380 0.767592 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.342(6) . ?
O1 C1 1.449(7) . ?
O2 C2 1.204(7) . ?
O3 C4 1.211(7) . ?
O4 C4 1.324(7) . ?
O4 C5 1.454(6) . ?
O5 C3 1.417(6) . ?
O5 C31 1.438(5) . ?
O6 C15 1.375(6) . ?
O6 C18 1.436(6) . ?
O7 C22 1.233(7) . ?
O8 C24 1.350(6) . ?
O8 C25 1.439(8) . ?
O9 C26 1.369(7) . ?
O9 C25 1.433(7) . ?
C2 C3 1.518(7) . ?
C3 C4 1.550(7) . ?
C3 C11 1.559(6) . ?
C11 C12 1.517(6) . ?
C11 C21 1.566(6) . ?
C12 C13 1.395(7) . ?
C12 C17 1.395(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.382(8) . ?
C15 C16 1.399(7) . ?
C16 C17 1.397(7) . ?
C21 C27 1.500(7) . ?
C21 C22 1.554(6) . ?
C21 C31 1.555(6) . ?
C22 C23 1.440(7) . ?
C23 C24 1.350(8) . ?
C24 C26 1.447(7) . ?
C26 C27 1.329(8) . ?
C31 C32 1.501(6) . ?
C32 C37 1.388(7) . ?
C32 C33 1.403(6) . ?
C33 C34 1.396(7) . ?
C34 C35 1.393(7) . ?
C35 C36 1.403(8) . ?
C35 C38 1.509(7) . ?
C36 C37 1.392(7) . ?

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
C2 O1 C1 115.4(4) . . ?
C4 O4 C5 116.5(4) . . ?
C3 O5 C31 107.1(3) . . ?
C15 O6 C18 115.8(4) . . ?
C24 O8 C25 107.6(4) . . ?
C26 O9 C25 107.1(4) . . ?
O2 C2 O1 125.2(5) . . ?
O2 C2 C3 125.2(4) . . ?
O1 C2 C3 109.5(4) . . ?
O5 C3 C2 108.1(4) . . ?
O5 C3 C4 108.3(4) . . ?
C2 C3 C4 107.8(4) . . ?
O5 C3 C11 107.2(4) . . ?
C2 C3 C11 114.0(4) . . ?
C4 C3 C11 111.3(4) . . ?
O3 C4 O4 124.7(5) . . ?
O3 C4 C3 125.2(5) . . ?
O4 C4 C3 110.1(4) . . ?
C12 C11 C3 118.4(4) . . ?
C12 C11 C21 118.2(4) . . ?
C3 C11 C21 102.2(3) . . ?
C13 C12 C17 117.5(4) . . ?
C13 C12 C11 117.7(4) . . ?
C17 C12 C11 124.8(4) . . ?
C14 C13 C12 122.1(5) . . ?
C15 C14 C13 119.2(4) . . ?
O6 C15 C14 125.1(4) . . ?
O6 C15 C16 114.5(5) . . ?
C14 C15 C16 120.4(5) . . ?
C17 C16 C15 119.2(5) . . ?
C12 C17 C16 121.5(4) . . ?
C27 C21 C22 116.1(4) . . ?
C27 C21 C31 111.3(4) . . ?
C22 C21 C31 108.9(4) . . ?
C27 C21 C11 113.0(4) . . ?
C22 C21 C11 108.0(4) . . ?
C31 C21 C11 97.9(3) . . ?
O7 C22 C23 121.9(4) . . ?
O7 C22 C21 118.1(5) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 117.0(4) . . ?
O8 C24 C23 126.5(5) . . ?
O8 C24 C26 108.8(4) . . ?
C23 C24 C26 124.6(5) . . ?
O9 C25 O8 107.0(5) . . ?
C27 C26 O9 128.8(5) . . ?
C27 C26 C24 123.0(5) . . ?
O9 C26 C24 108.1(4) . . ?
C26 C27 C21 118.4(5) . . ?
O5 C31 C32 109.9(4) . . ?
O5 C31 C21 102.3(4) . . ?
C32 C31 C21 118.9(4) . . ?
C37 C32 C33 118.5(5) . . ?
C37 C32 C31 119.3(4) . . ?
C33 C32 C31 122.1(4) . . ?
C34 C33 C32 120.0(5) . . ?
C35 C34 C33 121.3(5) . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 C38 121.5(5) . . ?
C36 C35 C38 120.0(5) . . ?
C37 C36 C35 119.9(5) . . ?
C32 C37 C36 121.7(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
C1 O1 C2 O2 6.8(8) . . . . ?
C1 O1 C2 C3 -169.6(4) . . . . ?
C31 O5 C3 C2 -143.0(4) . . . . ?
C31 O5 C3 C4 100.5(4) . . . . ?
C31 O5 C3 C11 -19.7(5) . . . . ?
O2 C2 C3 O5 27.5(7) . . . . ?
O1 C2 C3 O5 -156.2(4) . . . . ?
O2 C2 C3 C4 144.4(5) . . . . ?
O1 C2 C3 C4 -39.3(5) . . . . ?
O2 C2 C3 C11 -91.6(6) . . . . ?
O1 C2 C3 C11 84.8(5) . . . . ?
C5 O4 C4 O3 3.4(8) . . . . ?
C5 O4 C4 C3 -175.9(4) . . . . ?
O5 C3 C4 O3 -128.5(6) . . . . ?
C2 C3 C4 O3 114.8(6) . . . . ?
C11 C3 C4 O3 -10.8(7) . . . . ?
O5 C3 C4 O4 50.8(5) . . . . ?
C2 C3 C4 O4 -66.0(5) . . . . ?
C11 C3 C4 O4 168.4(4) . . . . ?
O5 C3 C11 C12 -142.9(4) . . . . ?
C2 C3 C11 C12 -23.4(6) . . . . ?
C4 C3 C11 C12 98.8(5) . . . . ?
O5 C3 C11 C21 -11.1(5) . . . . ?
C2 C3 C11 C21 108.4(4) . . . . ?
C4 C3 C11 C21 -129.4(4) . . . . ?
C3 C11 C12 C13 -119.8(5) . . . . ?
C21 C11 C12 C13 116.0(5) . . . . ?
C3 C11 C12 C17 61.1(6) . . . . ?
C21 C11 C12 C17 -63.1(6) . . . . ?
C17 C12 C13 C14 -2.2(7) . . . . ?
C11 C12 C13 C14 178.7(4) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C18 O6 C15 C14 6.5(7) . . . . ?
C18 O6 C15 C16 -174.9(5) . . . . ?
C13 C14 C15 O6 179.3(5) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
O6 C15 C16 C17 -178.6(5) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C13 C12 C17 C16 3.0(7) . . . . ?
C11 C12 C17 C16 -177.8(4) . . . . ?
C15 C16 C17 C12 -2.1(7) . . . . ?
C12 C11 C21 C27 49.0(6) . . . . ?
C3 C11 C21 C27 -82.9(5) . . . . ?
C12 C11 C21 C22 -80.9(5) . . . . ?
C3 C11 C21 C22 147.2(4) . . . . ?
C12 C11 C21 C31 166.2(4) . . . . ?
C3 C11 C21 C31 34.3(4) . . . . ?
C27 C21 C22 O7 178.9(5) . . . . ?
C31 C21 C22 O7 52.4(6) . . . . ?
C11 C21 C22 O7 -53.0(6) . . . . ?
C27 C21 C22 C23 -3.1(7) . . . . ?
C31 C21 C22 C23 -129.6(4) . . . . ?
C11 C21 C22 C23 125.0(5) . . . . ?
O7 C22 C23 C24 173.3(5) . . . . ?
C21 C22 C23 C24 -4.6(7) . . . . ?
C25 O8 C24 C23 177.8(5) . . . . ?
C25 O8 C24 C26 -5.2(5) . . . . ?
C22 C23 C24 O8 -175.6(5) . . . . ?
C22 C23 C24 C26 7.8(7) . . . . ?
C26 O9 C25 O8 -12.0(6) . . . . ?
C24 O8 C25 O9 10.6(6) . . . . ?
C25 O9 C26 C27 -174.2(5) . . . . ?
C25 O9 C26 C24 8.9(5) . . . . ?
O8 C24 C26 C27 -179.5(5) . . . . ?
C23 C24 C26 C27 -2.4(8) . . . . ?
O8 C24 C26 O9 -2.4(5) . . . . ?
C23 C24 C26 O9 174.7(5) . . . . ?
O9 C26 C27 C21 177.4(5) . . . . ?
C24 C26 C27 C21 -6.2(7) . . . . ?
C22 C21 C27 C26 8.3(7) . . . . ?
C31 C21 C27 C26 133.7(4) . . . . ?
C11 C21 C27 C26 -117.3(5) . . . . ?
C3 O5 C31 C32 170.3(4) . . . . ?
C3 O5 C31 C21 43.1(5) . . . . ?
C27 C21 C31 O5 71.2(4) . . . . ?
C22 C21 C31 O5 -159.5(4) . . . . ?
C11 C21 C31 O5 -47.3(4) . . . . ?
C27 C21 C31 C32 -50.0(5) . . . . ?
C22 C21 C31 C32 79.3(5) . . . . ?
C11 C21 C31 C32 -168.5(4) . . . . ?
O5 C31 C32 C37 151.9(5) . . . . ?
C21 C31 C32 C37 -90.7(6) . . . . ?
O5 C31 C32 C33 -24.4(7) . . . . ?
C21 C31 C32 C33 92.9(6) . . . . ?
C37 C32 C33 C34 -2.0(7) . . . . ?
C31 C32 C33 C34 174.4(5) . . . . ?
C32 C33 C34 C35 0.9(8) . . . . ?
C33 C34 C35 C36 1.6(7) . . . . ?
C33 C34 C35 C38 -178.1(5) . . . . ?
C34 C35 C36 C37 -2.9(7) . . . . ?
C38 C35 C36 C37 176.7(5) . . . . ?
C33 C32 C37 C36 0.7(8) . . . . ?
C31 C32 C37 C36 -175.8(5) . . . . ?
C35 C36 C37 C32 1.8(8) . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.149


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, PE'
