# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_299_pleo128_pleo096
_database_code_depnum_ccdc_archive 'CCDC 1438126'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-18 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         '2 (C32 H28 O12), C7 H8'
_chemical_formula_sum            'C71 H64 O24'
_chemical_formula_weight         1301.22

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.7803(6)
_cell_length_b                   8.9250(3)
_cell_length_c                   17.1219(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.0620(10)
_cell_angle_gamma                90
_cell_volume                     3018.37(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      72.22

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.909
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596409
_exptl_absorpt_correction_T_max  0.753554
_exptl_absorpt_process_details   Bruker-TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5877
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.477
_diffrn_reflns_theta_max         72.265
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5877
_reflns_number_gt                5266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.7391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5877
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.31285(8) 0.93875(18) 0.81311(9) 0.0173(3) Uani 1 1 d . . . . .
O2 O 0.33333(8) 0.05856(18) 0.38210(9) 0.0176(3) Uani 1 1 d . . . . .
O8 O 0.23464(9) -0.09356(18) 0.47131(10) 0.0189(4) Uani 1 1 d . . . . .
O6 O 0.22254(9) 1.07682(18) 0.70492(10) 0.0189(4) Uani 1 1 d . . . . .
O10 O 0.43934(8) 0.61845(18) 0.56857(10) 0.0182(4) Uani 1 1 d . . . . .
O11 O 0.09805(8) 0.48817(19) 0.65640(10) 0.0183(4) Uani 1 1 d . . . . .
O9 O 0.43934(8) 0.37311(18) 0.65238(10) 0.0175(3) Uani 1 1 d . . . . .
O12 O 0.10184(8) 0.48067(19) 0.50126(10) 0.0188(4) Uani 1 1 d . . . . .
O1 O 0.40098(9) -0.07434(19) 0.46634(10) 0.0233(4) Uani 1 1 d . . . . .
O3 O 0.38413(9) 1.07070(19) 0.74097(10) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.17518(9) -0.0005(2) 0.36652(11) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.14995(10) 0.9861(2) 0.78948(12) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.33267(11) 0.4133(3) 0.58949(13) 0.0129(4) Uani 1 1 d . . . . .
C19 C 0.27266(11) 0.3489(2) 0.55375(12) 0.0120(4) Uani 1 1 d . . . . .
C6 C 0.38649(11) 0.6658(3) 0.60943(13) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.15082(11) 0.5858(3) 0.65835(13) 0.0152(5) Uani 1 1 d . . . . .
C1 C 0.34076(11) 0.1390(2) 0.51184(13) 0.0138(4) Uani 1 1 d . . . . .
C9 C 0.26755(11) 0.7720(2) 0.67688(12) 0.0125(4) Uani 1 1 d . . . . .
C21 C 0.36082(11) 0.0247(3) 0.45350(14) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.38919(11) 0.3230(3) 0.60240(13) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.38653(11) 0.8031(3) 0.65011(13) 0.0147(5) Uani 1 1 d . . . . .
H7 H 0.4258 0.8645 0.6514 0.018 Uiso 1 1 calc R U . . .
C14 C 0.21011(11) 0.4275(2) 0.55960(13) 0.0135(4) Uani 1 1 d . . . . .
C18 C 0.27626(11) 0.2124(2) 0.51062(12) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.33065(12) 0.8495(3) 0.68793(13) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.39280(11) 0.1863(3) 0.56163(13) 0.0137(4) Uani 1 1 d . . . . .
H2 H 0.4322 0.1258 0.5689 0.016 Uiso 1 1 calc R U . . .
C13 C 0.20782(11) 0.5502(3) 0.61709(13) 0.0130(4) Uani 1 1 d . . . . .
C5 C 0.33064(11) 0.5719(2) 0.61135(12) 0.0124(4) Uani 1 1 d . . . . .
C17 C 0.21600(12) 0.1654(3) 0.46796(13) 0.0143(5) Uani 1 1 d . . . . .
C15 C 0.15631(11) 0.3880(3) 0.50757(13) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.20424(12) 0.8164(3) 0.70567(13) 0.0152(5) Uani 1 1 d . . . . .
C11 C 0.14972(11) 0.7207(3) 0.70031(14) 0.0168(5) Uani 1 1 d . . . . .
H11 H 0.1099 0.7469 0.7259 0.020 Uiso 1 1 calc R U . . .
C23 C 0.34472(11) 0.9692(3) 0.74726(14) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.26824(11) 0.6337(2) 0.63474(12) 0.0122(4) Uani 1 1 d . . . . .
C27 C 0.20695(12) 0.0179(3) 0.42807(14) 0.0172(5) Uani 1 1 d . . . . .
C25 C 0.18971(12) 0.9663(3) 0.73916(14) 0.0178(5) Uani 1 1 d . . . . .
C16 C 0.15976(11) 0.2556(3) 0.46379(13) 0.0150(4) Uani 1 1 d . . . . .
H16 H 0.1220 0.2276 0.4303 0.018 Uiso 1 1 calc R U . . .
C32 C 0.05372(12) 0.4539(3) 0.43682(14) 0.0215(5) Uani 1 1 d . . . . .
H32A H 0.0169 0.5271 0.4382 0.032 Uiso 1 1 calc R U . . .
H32B H 0.0762 0.4640 0.3875 0.032 Uiso 1 1 calc R U . . .
H32C H 0.0353 0.3525 0.4408 0.032 Uiso 1 1 calc R U . . .
C29 C 0.50062(11) 0.2890(3) 0.66009(15) 0.0207(5) Uani 1 1 d . . . . .
H29A H 0.5321 0.3383 0.6980 0.031 Uiso 1 1 calc R U . . .
H29B H 0.4908 0.1876 0.6783 0.031 Uiso 1 1 calc R U . . .
H29C H 0.5210 0.2834 0.6093 0.031 Uiso 1 1 calc R U . . .
C31 C 0.05183(12) 0.5008(3) 0.71783(15) 0.0218(5) Uani 1 1 d . . . . .
H31A H 0.0161 0.4252 0.7104 0.033 Uiso 1 1 calc R U . . .
H31B H 0.0763 0.4848 0.7684 0.033 Uiso 1 1 calc R U . . .
H31C H 0.0315 0.6009 0.7167 0.033 Uiso 1 1 calc R U . . .
C30 C 0.50273(12) 0.6933(3) 0.58093(16) 0.0238(5) Uani 1 1 d . . . . .
H30A H 0.5361 0.6478 0.5478 0.036 Uiso 1 1 calc R U . . .
H30B H 0.4973 0.7995 0.5674 0.036 Uiso 1 1 calc R U . . .
H30C H 0.5184 0.6841 0.6360 0.036 Uiso 1 1 calc R U . . .
C24 C 0.32253(14) 1.0446(3) 0.87695(15) 0.0238(5) Uani 1 1 d . . . . .
H24A H 0.2971 1.0110 0.9213 0.036 Uiso 1 1 calc R U . . .
H24B H 0.3708 1.0507 0.8928 0.036 Uiso 1 1 calc R U . . .
H24C H 0.3062 1.1436 0.8598 0.036 Uiso 1 1 calc R U . . .
C28 C 0.22760(14) -0.2419(3) 0.43758(15) 0.0250(5) Uani 1 1 d . . . . .
H28A H 0.2493 -0.3153 0.4733 0.038 Uiso 1 1 calc R U . . .
H28B H 0.1795 -0.2662 0.4292 0.038 Uiso 1 1 calc R U . . .
H28C H 0.2493 -0.2444 0.3874 0.038 Uiso 1 1 calc R U . . .
C26 C 0.21209(14) 1.2255(3) 0.73610(16) 0.0249(5) Uani 1 1 d . . . . .
H26A H 0.2382 1.2984 0.7073 0.037 Uiso 1 1 calc R U . . .
H26B H 0.1639 1.2509 0.7306 0.037 Uiso 1 1 calc R U . . .
H26C H 0.2272 1.2277 0.7915 0.037 Uiso 1 1 calc R U . . .
C22 C 0.35376(15) -0.0348(3) 0.31859(15) 0.0291(6) Uani 1 1 d . . . . .
H22A H 0.3310 -0.0010 0.2695 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4029 -0.0279 0.3147 0.044 Uiso 1 1 calc R U . . .
H22C H 0.3412 -0.1391 0.3286 0.044 Uiso 1 1 calc R U . . .
C101 C 0.0533(3) 1.0972(7) 0.6136(3) 0.059(3) Uani 0.5 1 d G . P A -1
H10A H 0.0235 1.1727 0.6353 0.088 Uiso 0.5 1 calc R U P A -1
H10B H 0.0613 1.0163 0.6518 0.088 Uiso 0.5 1 calc R U P A -1
H10C H 0.0965 1.1436 0.6022 0.088 Uiso 0.5 1 calc R U P A -1
C102 C 0.0202(2) 1.0340(5) 0.5394(2) 0.0296(13) Uani 0.5 1 d G . P A -1
C103 C 0.0524(2) 0.9233(5) 0.4968(3) 0.035(3) Uani 0.5 1 d G . P A -1
H103 H 0.0952 0.8860 0.5156 0.042 Uiso 0.5 1 calc R U P A -1
C104 C 0.0226(2) 0.8669(5) 0.4270(3) 0.0451(17) Uani 0.5 1 d G . P A -1
H104 H 0.0452 0.7920 0.3988 0.054 Uiso 0.5 1 calc R U P A -1
C105 C -0.0403(2) 0.9205(6) 0.3987(2) 0.050(3) Uani 0.5 1 d G . P A -1
H105 H -0.0607 0.8824 0.3512 0.060 Uiso 0.5 1 calc R U P A -1
C106 C -0.0731(2) 1.0304(6) 0.4407(3) 0.0476(18) Uani 0.5 1 d G . P A -1
H106 H -0.1160 1.0672 0.4218 0.057 Uiso 0.5 1 calc R U P A -1
C107 C -0.0431(2) 1.0863(5) 0.5103(3) 0.038(3) Uani 0.5 1 d G . P A -1
H107 H -0.0659 1.1610 0.5384 0.046 Uiso 0.5 1 calc R U P A -1


_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 C23 1.348(3) . ?
O4 C24 1.450(3) . ?
O2 C21 1.345(3) . ?
O2 C22 1.445(3) . ?
O8 C27 1.340(3) . ?
O8 C28 1.448(3) . ?
O6 C25 1.334(3) . ?
O6 C26 1.449(3) . ?
O10 C6 1.356(3) . ?
O10 C30 1.426(3) . ?
O11 C12 1.359(3) . ?
O11 C31 1.434(3) . ?
O9 C3 1.351(3) . ?
O9 C29 1.426(3) . ?
O12 C15 1.358(3) . ?
O12 C32 1.438(3) . ?
O1 C21 1.201(3) . ?
O3 C23 1.203(3) . ?
O7 C27 1.209(3) . ?
O5 C25 1.210(3) . ?
C4 C3 1.386(3) . ?
C4 C19 1.427(3) . ?
C4 C5 1.465(3) . ?
C19 C18 1.428(3) . ?
C19 C14 1.431(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.409(3) . ?
C12 C13 1.399(3) . ?
C12 C11 1.403(3) . ?
C1 C2 1.368(3) . ?
C1 C18 1.433(3) . ?
C1 C21 1.496(3) . ?
C9 C10 1.426(3) . ?
C9 C20 1.431(3) . ?
C9 C8 1.431(3) . ?
C3 C2 1.409(3) . ?
C7 C8 1.375(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.396(3) . ?
C14 C13 1.475(3) . ?
C18 C17 1.427(3) . ?
C8 C23 1.490(3) . ?
C2 H2 0.9500 . ?
C13 C20 1.427(3) . ?
C5 C20 1.428(3) . ?
C17 C16 1.372(3) . ?
C17 C27 1.489(3) . ?
C15 C16 1.403(3) . ?
C10 C11 1.375(3) . ?
C10 C25 1.490(3) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C101 C102 1.5071 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.4020 . ?
C102 C107 1.4024 . ?
C103 C104 1.3966 . ?
C103 H103 0.9500 . ?
C104 C105 1.3964 . ?
C104 H104 0.9500 . ?
C105 C106 1.3966 . ?
C105 H105 0.9500 . ?
C106 C107 1.3961 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?

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
C23 O4 C24 116.75(18) . . ?
C21 O2 C22 116.02(18) . . ?
C27 O8 C28 115.53(19) . . ?
C25 O6 C26 115.66(19) . . ?
C6 O10 C30 118.25(19) . . ?
C12 O11 C31 116.78(18) . . ?
C3 O9 C29 118.44(18) . . ?
C15 O12 C32 116.74(18) . . ?
C3 C4 C19 118.7(2) . . ?
C3 C4 C5 123.6(2) . . ?
C19 C4 C5 117.7(2) . . ?
C4 C19 C18 120.1(2) . . ?
C4 C19 C14 118.4(2) . . ?
C18 C19 C14 121.4(2) . . ?
O10 C6 C5 117.4(2) . . ?
O10 C6 C7 123.1(2) . . ?
C5 C6 C7 119.5(2) . . ?
O11 C12 C13 118.7(2) . . ?
O11 C12 C11 122.0(2) . . ?
C13 C12 C11 119.3(2) . . ?
C2 C1 C18 120.5(2) . . ?
C2 C1 C21 114.1(2) . . ?
C18 C1 C21 124.7(2) . . ?
C10 C9 C20 116.5(2) . . ?
C10 C9 C8 126.6(2) . . ?
C20 C9 C8 116.9(2) . . ?
O1 C21 O2 124.2(2) . . ?
O1 C21 C1 125.2(2) . . ?
O2 C21 C1 110.19(18) . . ?
O9 C3 C4 117.8(2) . . ?
O9 C3 C2 123.0(2) . . ?
C4 C3 C2 119.1(2) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C15 C14 C19 117.7(2) . . ?
C15 C14 C13 124.3(2) . . ?
C19 C14 C13 117.9(2) . . ?
C17 C18 C19 116.9(2) . . ?
C17 C18 C1 126.3(2) . . ?
C19 C18 C1 116.83(19) . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 C23 114.3(2) . . ?
C9 C8 C23 124.5(2) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C12 C13 C20 117.6(2) . . ?
C12 C13 C14 124.1(2) . . ?
C20 C13 C14 118.3(2) . . ?
C6 C5 C20 118.3(2) . . ?
C6 C5 C4 123.0(2) . . ?
C20 C5 C4 118.7(2) . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 C27 114.7(2) . . ?
C18 C17 C27 124.8(2) . . ?
O12 C15 C14 118.2(2) . . ?
O12 C15 C16 122.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 C25 114.6(2) . . ?
C9 C10 C25 125.0(2) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
O3 C23 O4 124.1(2) . . ?
O3 C23 C8 125.2(2) . . ?
O4 C23 C8 110.28(19) . . ?
C13 C20 C5 117.7(2) . . ?
C13 C20 C9 121.8(2) . . ?
C5 C20 C9 120.4(2) . . ?
O7 C27 O8 124.0(2) . . ?
O7 C27 C17 124.3(2) . . ?
O8 C27 C17 111.57(19) . . ?
O5 C25 O6 123.7(2) . . ?
O5 C25 C10 123.5(2) . . ?
O6 C25 C10 112.8(2) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C107 118.1 . . ?
C103 C102 C101 121.0 . . ?
C107 C102 C101 120.9 . . ?
C104 C103 C102 121.1 . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C105 C104 C103 120.1 . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 119.4 . . ?
C104 C105 H105 120.3 . . ?
C106 C105 H105 120.3 . . ?
C107 C106 C105 120.1 . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C102 121.1 . . ?
C106 C107 H107 119.5 . . ?
C102 C107 H107 119.5 . . ?

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
C3 C4 C19 C18 -19.4(3) . . . . ?
C5 C4 C19 C18 161.32(19) . . . . ?
C3 C4 C19 C14 163.2(2) . . . . ?
C5 C4 C19 C14 -16.1(3) . . . . ?
C30 O10 C6 C5 -165.0(2) . . . . ?
C30 O10 C6 C7 14.1(3) . . . . ?
C31 O11 C12 C13 159.7(2) . . . . ?
C31 O11 C12 C11 -20.4(3) . . . . ?
C22 O2 C21 O1 1.2(3) . . . . ?
C22 O2 C21 C1 174.4(2) . . . . ?
C2 C1 C21 O1 37.6(3) . . . . ?
C18 C1 C21 O1 -151.5(2) . . . . ?
C2 C1 C21 O2 -135.4(2) . . . . ?
C18 C1 C21 O2 35.4(3) . . . . ?
C29 O9 C3 C4 -173.6(2) . . . . ?
C29 O9 C3 C2 4.5(3) . . . . ?
C19 C4 C3 O9 -164.23(19) . . . . ?
C5 C4 C3 O9 15.1(3) . . . . ?
C19 C4 C3 C2 17.6(3) . . . . ?
C5 C4 C3 C2 -163.2(2) . . . . ?
O10 C6 C7 C8 177.1(2) . . . . ?
C5 C6 C7 C8 -3.8(3) . . . . ?
C4 C19 C14 C15 162.4(2) . . . . ?
C18 C19 C14 C15 -15.0(3) . . . . ?
C4 C19 C14 C13 -14.3(3) . . . . ?
C18 C19 C14 C13 168.34(19) . . . . ?
C4 C19 C18 C17 -171.9(2) . . . . ?
C14 C19 C18 C17 5.5(3) . . . . ?
C4 C19 C18 C1 5.7(3) . . . . ?
C14 C19 C18 C1 -176.9(2) . . . . ?
C2 C1 C18 C17 -173.0(2) . . . . ?
C21 C1 C18 C17 16.7(4) . . . . ?
C2 C1 C18 C19 9.7(3) . . . . ?
C21 C1 C18 C19 -160.6(2) . . . . ?
C6 C7 C8 C9 -10.0(3) . . . . ?
C6 C7 C8 C23 162.1(2) . . . . ?
C10 C9 C8 C7 -173.1(2) . . . . ?
C20 C9 C8 C7 9.0(3) . . . . ?
C10 C9 C8 C23 15.7(4) . . . . ?
C20 C9 C8 C23 -162.3(2) . . . . ?
C18 C1 C2 C3 -11.7(3) . . . . ?
C21 C1 C2 C3 159.6(2) . . . . ?
O9 C3 C2 C1 179.6(2) . . . . ?
C4 C3 C2 C1 -2.3(3) . . . . ?
O11 C12 C13 C20 -165.10(19) . . . . ?
C11 C12 C13 C20 14.9(3) . . . . ?
O11 C12 C13 C14 11.8(3) . . . . ?
C11 C12 C13 C14 -168.1(2) . . . . ?
C15 C14 C13 C12 37.4(3) . . . . ?
C19 C14 C13 C12 -146.2(2) . . . . ?
C15 C14 C13 C20 -145.7(2) . . . . ?
C19 C14 C13 C20 30.7(3) . . . . ?
O10 C6 C5 C20 -163.15(19) . . . . ?
C7 C6 C5 C20 17.7(3) . . . . ?
O10 C6 C5 C4 16.0(3) . . . . ?
C7 C6 C5 C4 -163.2(2) . . . . ?
C3 C4 C5 C6 33.5(3) . . . . ?
C19 C4 C5 C6 -147.2(2) . . . . ?
C3 C4 C5 C20 -147.4(2) . . . . ?
C19 C4 C5 C20 31.9(3) . . . . ?
C19 C18 C17 C16 5.6(3) . . . . ?
C1 C18 C17 C16 -171.7(2) . . . . ?
C19 C18 C17 C27 -171.8(2) . . . . ?
C1 C18 C17 C27 10.9(4) . . . . ?
C32 O12 C15 C14 167.9(2) . . . . ?
C32 O12 C15 C16 -12.2(3) . . . . ?
C19 C14 C15 O12 -166.6(2) . . . . ?
C13 C14 C15 O12 9.9(3) . . . . ?
C19 C14 C15 C16 13.4(3) . . . . ?
C13 C14 C15 C16 -170.1(2) . . . . ?
C20 C9 C10 C11 7.3(3) . . . . ?
C8 C9 C10 C11 -170.7(2) . . . . ?
C20 C9 C10 C25 -169.4(2) . . . . ?
C8 C9 C10 C25 12.6(4) . . . . ?
C9 C10 C11 C12 -8.2(3) . . . . ?
C25 C10 C11 C12 168.8(2) . . . . ?
O11 C12 C11 C10 176.7(2) . . . . ?
C13 C12 C11 C10 -3.3(3) . . . . ?
C24 O4 C23 O3 6.1(3) . . . . ?
C24 O4 C23 C8 179.16(19) . . . . ?
C7 C8 C23 O3 37.1(3) . . . . ?
C9 C8 C23 O3 -151.2(2) . . . . ?
C7 C8 C23 O4 -135.9(2) . . . . ?
C9 C8 C23 O4 35.8(3) . . . . ?
C12 C13 C20 C5 161.9(2) . . . . ?
C14 C13 C20 C5 -15.2(3) . . . . ?
C12 C13 C20 C9 -15.9(3) . . . . ?
C14 C13 C20 C9 167.02(19) . . . . ?
C6 C5 C20 C13 163.7(2) . . . . ?
C4 C5 C20 C13 -15.5(3) . . . . ?
C6 C5 C20 C9 -18.5(3) . . . . ?
C4 C5 C20 C9 162.31(19) . . . . ?
C10 C9 C20 C13 4.8(3) . . . . ?
C8 C9 C20 C13 -177.1(2) . . . . ?
C10 C9 C20 C5 -172.96(19) . . . . ?
C8 C9 C20 C5 5.2(3) . . . . ?
C28 O8 C27 O7 3.3(3) . . . . ?
C28 O8 C27 C17 179.3(2) . . . . ?
C16 C17 C27 O7 39.0(3) . . . . ?
C18 C17 C27 O7 -143.5(2) . . . . ?
C16 C17 C27 O8 -137.0(2) . . . . ?
C18 C17 C27 O8 40.6(3) . . . . ?
C26 O6 C25 O5 4.8(3) . . . . ?
C26 O6 C25 C10 -178.4(2) . . . . ?
C11 C10 C25 O5 34.0(3) . . . . ?
C9 C10 C25 O5 -149.1(2) . . . . ?
C11 C10 C25 O6 -142.8(2) . . . . ?
C9 C10 C25 O6 34.1(3) . . . . ?
C18 C17 C16 C15 -7.2(3) . . . . ?
C27 C17 C16 C15 170.5(2) . . . . ?
O12 C15 C16 C17 177.3(2) . . . . ?
C14 C15 C16 C17 -2.7(3) . . . . ?
C107 C102 C103 C104 0.3 . . . . ?
C101 C102 C103 C104 -178.5 . . . . ?
C102 C103 C104 C105 -0.1 . . . . ?
C103 C104 C105 C106 -0.1 . . . . ?
C104 C105 C106 C107 0.1 . . . . ?
C105 C106 C107 C102 0.1 . . . . ?
C103 C102 C107 C106 -0.3 . . . . ?
C101 C102 C107 C106 178.5 . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061



