# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2020083'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_1a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full 
value Low .      0.950
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, this structure 
represents the best of all.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 B10 O6'
_chemical_formula_weight         612.78

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'
B B 0.0090 0.0039 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   20.6673(6)
_cell_length_b                   13.5157(4)
_cell_length_c                   23.9379(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6686.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      76.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            82781
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.693
_diffrn_reflns_theta_max         78.808
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             6818
_reflns_number_gt                4855
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0435P)²+6.4999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.49052(10) 0.33798(16) 0.30287(9) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.51894(9) 0.27167(15) 0.25663(8) 0.0156(4) Uani 1 1 d . . . . .
H2A H 0.483202 0.236439 0.237597 0.019 Uiso 1 1 calc R U . . .
H2B H 0.547428 0.221362 0.273920 0.019 Uiso 1 1 calc R U . . .
C3 C 0.55800(10) 0.33041(15) 0.21293(9) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.51250(10) 0.40784(16) 0.18658(9) 0.0189(4) Uani 1 1 d . . . . .
H4A H 0.536678 0.447816 0.158915 0.023 Uiso 1 1 calc R U . . .
H4B H 0.476694 0.373906 0.166883 0.023 Uiso 1 1 calc R U . . .
C5 C 0.48483(10) 0.47573(16) 0.23205(9) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.455345 0.525275 0.214318 0.024 Uiso 1 1 calc R U . . .
C6 C 0.44650(10) 0.41522(16) 0.27486(9) 0.0187(4) Uani 1 1 d . . . . .
H6A H 0.410055 0.381390 0.256013 0.022 Uiso 1 1 calc R U . . .
H6B H 0.428365 0.459952 0.303627 0.022 Uiso 1 1 calc R U . . .
C7 C 0.61273(10) 0.38661(16) 0.24326(9) 0.0199(5) Uani 1 1 d . . . . .
H7A H 0.642866 0.338548 0.260492 0.024 Uiso 1 1 calc R U . . .
H7B H 0.637357 0.426582 0.215891 0.024 Uiso 1 1 calc R U . . .
C8 C 0.58488(10) 0.45466(16) 0.28864(9) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.621094 0.490019 0.307855 0.024 Uiso 1 1 calc R U . . .
C9 C 0.54691(10) 0.39371(16) 0.33160(9) 0.0192(4) Uani 1 1 d . . . . .
H9A H 0.529478 0.438103 0.360857 0.023 Uiso 1 1 calc R U . . .
H9B H 0.576203 0.345497 0.349762 0.023 Uiso 1 1 calc R U . . .
C10 C 0.53975(11) 0.53032(16) 0.26173(10) 0.0236(5) Uani 1 1 d . . . . .
H10A H 0.564077 0.571068 0.234524 0.028 Uiso 1 1 calc R U . . .
H10B H 0.521782 0.574768 0.290707 0.028 Uiso 1 1 calc R U . . .
C11 C 0.45447(10) 0.27289(15) 0.34482(9) 0.0165(4) Uani 1 1 d . . . . .
C12 C 0.38912(10) 0.28672(16) 0.35650(9) 0.0182(4) Uani 1 1 d . . . . .
H12 H 0.365880 0.338082 0.338294 0.022 Uiso 1 1 calc R U . . .
C13 C 0.35759(10) 0.22585(16) 0.39465(9) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.39094(10) 0.15008(16) 0.42153(9) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.45667(10) 0.13639(16) 0.41023(9) 0.0178(4) Uani 1 1 d . . . . .
C16 C 0.48790(10) 0.19710(16) 0.37214(9) 0.0177(4) Uani 1 1 d . . . . .
H16 H 0.532534 0.187103 0.364518 0.021 Uiso 1 1 calc R U . . .
C17 C 0.25700(10) 0.30985(17) 0.38138(10) 0.0258(5) Uani 1 1 d . . . . .
H17A H 0.257498 0.296559 0.341136 0.039 Uiso 1 1 calc R U . . .
H17B H 0.276009 0.375047 0.388572 0.039 Uiso 1 1 calc R U . . .
H17C H 0.212276 0.308761 0.394965 0.039 Uiso 1 1 calc R U . . .
C18 C 0.32984(12) 0.00656(18) 0.43516(10) 0.0293(5) Uani 1 1 d . . . . .
H18A H 0.296956 0.028505 0.408400 0.044 Uiso 1 1 calc R U . . .
H18B H 0.309415 -0.034042 0.464136 0.044 Uiso 1 1 calc R U . . .
H18C H 0.362735 -0.032627 0.415664 0.044 Uiso 1 1 calc R U . . .
C19 C 0.55404(11) 0.05147(19) 0.43495(10) 0.0281(5) Uani 1 1 d . . . . .
H19A H 0.565100 0.033007 0.396533 0.042 Uiso 1 1 calc R U . . .
H19B H 0.569138 -0.000069 0.460630 0.042 Uiso 1 1 calc R U . . .
H19C H 0.574900 0.114425 0.444330 0.042 Uiso 1 1 calc R U . . .
C20 C 0.58548(9) 0.25722(16) 0.17038(9) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.56546(10) 0.25533(18) 0.11498(9) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.535293 0.303112 0.101995 0.027 Uiso 1 1 calc R U . . .
C22 C 0.58914(11) 0.18426(19) 0.07841(9) 0.0260(5) Uani 1 1 d . . . . .
C23 C 0.63277(11) 0.11314(18) 0.09608(10) 0.0255(5) Uani 1 1 d . . . . .
C24 C 0.65326(10) 0.11428(17) 0.15179(9) 0.0205(5) Uani 1 1 d . . . . .
C25 C 0.62986(10) 0.18539(16) 0.18837(9) 0.0186(4) Uani 1 1 d . . . . .
H25 H 0.644082 0.185462 0.226107 0.022 Uiso 1 1 calc R U . . .
C26 C 0.50941(13) 0.2108(2) 0.00894(11) 0.0407(7) Uani 1 1 d . . . . .
H26A H 0.506822 0.282999 0.012072 0.061 Uiso 1 1 calc R U . . .
H26B H 0.478183 0.180434 0.034533 0.061 Uiso 1 1 calc R U . . .
H26C H 0.499455 0.190921 -0.029475 0.061 Uiso 1 1 calc R U . . .
C27 C 0.61145(16) -0.0246(2) 0.03864(13) 0.0479(8) Uani 1 1 d . . . . .
H27A H 0.590715 0.005326 0.005939 0.072 Uiso 1 1 calc R U . . .
H27B H 0.578625 -0.039043 0.067036 0.072 Uiso 1 1 calc R U . . .
H27C H 0.632987 -0.086187 0.027565 0.072 Uiso 1 1 calc R U . . .
C28 C 0.72087(12) 0.04267(19) 0.22144(10) 0.0308(6) Uani 1 1 d . . . . .
H28A H 0.750852 -0.012765 0.226573 0.046 Uiso 1 1 calc R U . . .
H28B H 0.685295 0.037100 0.248325 0.046 Uiso 1 1 calc R U . . .
H28C H 0.743884 0.105149 0.227481 0.046 Uiso 1 1 calc R U . . .
O1 O 0.29384(7) 0.23562(12) 0.40982(7) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.35974(7) 0.09121(11) 0.46046(6) 0.0206(3) Uani 1 1 d . . . . .
O3 O 0.48527(7) 0.06176(11) 0.43987(6) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.57210(8) 0.17943(15) 0.02283(7) 0.0354(4) Uani 1 1 d . . . . .
O5 O 0.65790(9) 0.04206(15) 0.06093(7) 0.0396(5) Uani 1 1 d . . . . .
O6 O 0.69550(7) 0.04050(12) 0.16604(7) 0.0261(4) Uani 1 1 d . . . . .
C29 C 0.28330(13) 0.1525(2) 0.57281(12) 0.0380(7) Uani 1 1 d . . . . .
H51 H 0.2836(16) 0.099(3) 0.5455(15) 0.067(11) Uiso 1 1 d . . . . .
C30 C 0.29653(15) 0.2615(2) 0.54704(11) 0.0408(7) Uani 1 1 d . . . . .
H52 H 0.3027(17) 0.265(3) 0.5075(16) 0.073(11) Uiso 1 1 d . . . . .
B1 B 0.35556(15) 0.2093(2) 0.58717(14) 0.0367(7) Uani 1 1 d . . . . .
H53 H 0.3983(14) 0.179(2) 0.5650(12) 0.041(8) Uiso 1 1 d . . . . .
B2 B 0.33422(14) 0.3357(2) 0.59315(12) 0.0302(6) Uani 1 1 d . . . . .
H54 H 0.3687(14) 0.391(2) 0.5775(12) 0.047(8) Uiso 1 1 d . . . . .
B3 B 0.34398(13) 0.2615(2) 0.65348(13) 0.0323(7) Uani 1 1 d . . . . .
H55 H 0.3861(14) 0.268(2) 0.6821(12) 0.046(8) Uiso 1 1 d . . . . .
B4 B 0.31209(15) 0.1427(2) 0.63875(13) 0.0341(7) Uani 1 1 d . . . . .
H56 H 0.3308(13) 0.068(2) 0.6500(12) 0.040(8) Uiso 1 1 d . . . . .
B5 B 0.21772(16) 0.2312(3) 0.56459(14) 0.0421(8) Uani 1 1 d . . . . .
H57 H 0.1863(15) 0.216(2) 0.5325(13) 0.053(9) Uiso 1 1 d . . . . .
B6 B 0.25025(16) 0.3491(2) 0.58006(13) 0.0370(7) Uani 1 1 d . . . . .
H58 H 0.2339(15) 0.411(2) 0.5543(13) 0.056(9) Uiso 1 1 d . . . . .
B7 B 0.27917(13) 0.3472(2) 0.64919(12) 0.0272(6) Uani 1 1 d . . . . .
H59 H 0.2785(13) 0.415(2) 0.6737(11) 0.036(7) Uiso 1 1 d . . . . .
B8 B 0.26525(14) 0.2278(2) 0.67707(12) 0.0308(6) Uani 1 1 d . . . . .
H60 H 0.2539(14) 0.213(2) 0.7224(12) 0.047(8) Uiso 1 1 d . . . . .
B9 B 0.22773(14) 0.1556(2) 0.62429(14) 0.0345(7) Uani 1 1 d . . . . .
H61 H 0.1954(15) 0.091(2) 0.6263(13) 0.053(9) Uiso 1 1 d . . . . .
B10 B 0.20713(13) 0.2815(2) 0.63169(13) 0.0294(6) Uani 1 1 d . . . . .
H62 H 0.1595(14) 0.305(2) 0.6447(12) 0.046(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.529(3) . ?
C1 C6 1.539(3) . ?
C1 C2 1.541(3) . ?
C1 C9 1.549(3) . ?
C2 C3 1.541(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C20 1.529(3) . ?
C3 C4 1.542(3) . ?
C3 C7 1.544(3) . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.529(3) . ?
C5 C6 1.532(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(3) . ?
C8 C9 1.534(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.392(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 O1 1.373(2) . ?
C13 C14 1.392(3) . ?
C14 O2 1.385(2) . ?
C14 C15 1.397(3) . ?
C15 O3 1.368(3) . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C17 O1 1.432(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.435(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.433(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.389(3) . ?
C20 C25 1.403(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 O4 1.378(3) . ?
C22 C23 1.384(3) . ?
C23 O5 1.379(3) . ?
C23 C24 1.399(3) . ?
C24 O6 1.369(3) . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C26 O4 1.403(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O5 1.421(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O6 1.426(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.621(4) . ?
C29 B9 1.685(4) . ?
C29 B4 1.692(4) . ?
C29 B1 1.714(4) . ?
C29 B5 1.735(5) . ?
C29 H51 0.98(4) . ?
C30 B2 1.682(4) . ?
C30 B1 1.706(5) . ?
C30 B6 1.715(5) . ?
C30 B5 1.731(4) . ?
C30 H52 0.96(4) . ?
B1 B3 1.753(5) . ?
B1 B2 1.770(5) . ?
B1 B4 1.772(4) . ?
B1 H53 1.11(3) . ?
B2 B7 1.766(4) . ?
B2 B3 1.770(4) . ?
B2 B6 1.773(4) . ?
B2 H54 1.10(3) . ?
B3 B4 1.771(5) . ?
B3 B7 1.773(4) . ?
B3 B8 1.782(4) . ?
B3 H55 1.11(3) . ?
B4 B8 1.761(4) . ?
B4 B9 1.786(4) . ?
B4 H56 1.12(3) . ?
B5 B10 1.758(5) . ?
B5 B6 1.769(5) . ?
B5 B9 1.769(5) . ?
B5 H57 1.03(3) . ?
B6 B7 1.760(4) . ?
B6 B10 1.777(4) . ?
B6 H58 1.09(3) . ?
B7 B8 1.770(4) . ?
B7 B10 1.783(4) . ?
B7 H59 1.09(3) . ?
B8 B10 1.775(4) . ?
B8 B9 1.775(5) . ?
B8 H60 1.13(3) . ?
B9 B10 1.763(4) . ?
B9 H61 1.11(3) . ?
B10 H62 1.08(3) . ?

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
C11 C1 C6 112.86(17) . . ?
C11 C1 C2 108.84(17) . . ?
C6 C1 C2 107.89(17) . . ?
C11 C1 C9 110.79(17) . . ?
C6 C1 C9 107.97(17) . . ?
C2 C1 C9 108.37(16) . . ?
C1 C2 C3 112.81(17) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C20 C3 C2 108.26(17) . . ?
C20 C3 C4 113.14(18) . . ?
C2 C3 C4 107.93(16) . . ?
C20 C3 C7 111.06(17) . . ?
C2 C3 C7 108.54(17) . . ?
C4 C3 C7 107.77(17) . . ?
C5 C4 C3 110.05(17) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 109.31(18) . . ?
C10 C5 C4 109.97(17) . . ?
C6 C5 C4 110.38(18) . . ?
C10 C5 H5 109.1 . . ?
C6 C5 H5 109.1 . . ?
C4 C5 H5 109.1 . . ?
C5 C6 C1 110.37(17) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C3 110.66(17) . . ?
C8 C7 H7A 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C9 109.27(17) . . ?
C10 C8 C7 109.37(18) . . ?
C9 C8 C7 110.15(18) . . ?
C10 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C8 C9 C1 110.39(17) . . ?
C8 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C5 109.05(18) . . ?
C8 C10 H10A 109.9 . . ?
C5 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
C5 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C16 118.95(19) . . ?
C12 C11 C1 121.85(19) . . ?
C16 C11 C1 119.21(18) . . ?
C13 C12 C11 120.46(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 C12 124.47(19) . . ?
O1 C13 C14 115.07(19) . . ?
C12 C13 C14 120.44(19) . . ?
O2 C14 C13 120.22(18) . . ?
O2 C14 C15 120.46(19) . . ?
C13 C14 C15 119.29(19) . . ?
O3 C15 C16 125.21(19) . . ?
O3 C15 C14 114.67(18) . . ?
C16 C15 C14 120.11(19) . . ?
C15 C16 C11 120.75(19) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.3(2) . . ?
C21 C20 C3 122.48(19) . . ?
C25 C20 C3 119.07(19) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O4 C22 C23 115.4(2) . . ?
O4 C22 C21 123.5(2) . . ?
C23 C22 C21 121.2(2) . . ?
O5 C23 C22 122.9(2) . . ?
O5 C23 C24 118.4(2) . . ?
C22 C23 C24 118.7(2) . . ?
O6 C24 C25 124.7(2) . . ?
O6 C24 C23 115.00(19) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 O1 C17 116.88(17) . . ?
C14 O2 C18 112.00(16) . . ?
C15 O3 C19 117.23(17) . . ?
C22 O4 C26 116.78(19) . . ?
C23 O5 C27 114.6(2) . . ?
C24 O6 C28 116.83(17) . . ?
C30 C29 B9 111.8(2) . . ?
C30 C29 B4 111.5(2) . . ?
B9 C29 B4 63.86(19) . . ?
C30 C29 B1 61.44(18) . . ?
B9 C29 B1 115.8(2) . . ?
B4 C29 B1 62.70(18) . . ?
C30 C29 B5 62.00(19) . . ?
B9 C29 B5 62.30(19) . . ?
B4 C29 B5 115.4(2) . . ?
B1 C29 B5 115.4(2) . . ?
C30 C29 H51 115(2) . . ?
B9 C29 H51 121(2) . . ?
B4 C29 H51 124(2) . . ?
B1 C29 H51 118(2) . . ?
B5 C29 H51 113(2) . . ?
C29 C30 B2 111.7(2) . . ?
C29 C30 B1 61.97(18) . . ?
B2 C30 B1 62.98(19) . . ?
C29 C30 B6 111.0(2) . . ?
B2 C30 B6 62.90(18) . . ?
B1 C30 B6 115.1(2) . . ?
C29 C30 B5 62.22(19) . . ?
B2 C30 B5 114.7(2) . . ?
B1 C30 B5 116.0(2) . . ?
B6 C30 B5 61.8(2) . . ?
C29 C30 H52 116(2) . . ?
B2 C30 H52 124(2) . . ?
B1 C30 H52 119(2) . . ?
B6 C30 H52 120(2) . . ?
B5 C30 H52 112(2) . . ?
C30 B1 C29 56.59(18) . . ?
C30 B1 B3 104.2(2) . . ?
C29 B1 B3 104.1(2) . . ?
C30 B1 B2 57.86(18) . . ?
C29 B1 B2 103.4(2) . . ?
B3 B1 B2 60.30(18) . . ?
C30 B1 B4 103.9(2) . . ?
C29 B1 B4 58.03(17) . . ?
B3 B1 B4 60.30(18) . . ?
B2 B1 B4 107.9(2) . . ?
C30 B1 H53 116.8(15) . . ?
C29 B1 H53 115.8(15) . . ?
B3 B1 H53 133.6(15) . . ?
B2 B1 H53 126.2(15) . . ?
B4 B1 H53 123.6(15) . . ?
C30 B2 B7 104.6(2) . . ?
C30 B2 B3 104.5(2) . . ?
B7 B2 B3 60.21(16) . . ?
C30 B2 B1 59.16(19) . . ?
B7 B2 B1 107.9(2) . . ?
B3 B2 B1 59.39(18) . . ?
C30 B2 B6 59.45(18) . . ?
B7 B2 B6 59.65(16) . . ?
B3 B2 B6 108.3(2) . . ?
B1 B2 B6 109.2(2) . . ?
C30 B2 H54 118.9(16) . . ?
B7 B2 H54 128.1(16) . . ?
B3 B2 H54 126.1(16) . . ?
B1 B2 H54 117.9(16) . . ?
B6 B2 H54 120.3(16) . . ?
B1 B3 B2 60.31(18) . . ?
B1 B3 B4 60.38(18) . . ?
B2 B3 B4 108.0(2) . . ?
B1 B3 B7 108.3(2) . . ?
B2 B3 B7 59.79(16) . . ?
B4 B3 B7 107.4(2) . . ?
B1 B3 B8 108.0(2) . . ?
B2 B3 B8 107.4(2) . . ?
B4 B3 B8 59.42(17) . . ?
B7 B3 B8 59.71(16) . . ?
B1 B3 H55 119.0(15) . . ?
B2 B3 H55 123.0(15) . . ?
B4 B3 H55 119.3(15) . . ?
B7 B3 H55 124.9(15) . . ?
B8 B3 H55 122.7(15) . . ?
C29 B4 B8 104.0(2) . . ?
C29 B4 B3 104.2(2) . . ?
B8 B4 B3 60.59(17) . . ?
C29 B4 B1 59.26(17) . . ?
B8 B4 B1 108.1(2) . . ?
B3 B4 B1 59.32(18) . . ?
C29 B4 B9 57.88(17) . . ?
B8 B4 B9 60.05(17) . . ?
B3 B4 B9 108.3(2) . . ?
B1 B4 B9 108.1(2) . . ?
C29 B4 H56 114.6(15) . . ?
B8 B4 H56 131.0(15) . . ?
B3 B4 H56 130.3(14) . . ?
B1 B4 H56 117.0(14) . . ?
B9 B4 H56 118.1(14) . . ?
C30 B5 C29 55.77(17) . . ?
C30 B5 B10 104.3(2) . . ?
C29 B5 B10 103.3(2) . . ?
C30 B5 B6 58.67(18) . . ?
C29 B5 B6 103.4(2) . . ?
B10 B5 B6 60.51(18) . . ?
C30 B5 B9 102.9(2) . . ?
C29 B5 B9 57.47(17) . . ?
B10 B5 B9 59.99(18) . . ?
B6 B5 B9 107.9(2) . . ?
C30 B5 H57 117.5(18) . . ?
C29 B5 H57 117.1(17) . . ?
B10 B5 H57 133.0(18) . . ?
B6 B5 H57 125.4(17) . . ?
B9 B5 H57 124.1(17) . . ?
C30 B6 B7 103.5(2) . . ?
C30 B6 B5 59.57(19) . . ?
B7 B6 B5 108.2(2) . . ?
C30 B6 B2 57.65(17) . . ?
B7 B6 B2 59.98(16) . . ?
B5 B6 B2 108.5(2) . . ?
C30 B6 B10 104.2(2) . . ?
B7 B6 B10 60.56(17) . . ?
B5 B6 B10 59.44(18) . . ?
B2 B6 B10 108.4(2) . . ?
C30 B6 H58 116.0(17) . . ?
B7 B6 H58 130.5(17) . . ?
B5 B6 H58 116.8(17) . . ?
B2 B6 H58 118.8(17) . . ?
B10 B6 H58 129.1(17) . . ?
B6 B7 B2 60.37(17) . . ?
B6 B7 B8 108.2(2) . . ?
B2 B7 B8 108.1(2) . . ?
B6 B7 B3 108.7(2) . . ?
B2 B7 B3 60.00(17) . . ?
B8 B7 B3 60.38(16) . . ?
B6 B7 B10 60.19(17) . . ?
B2 B7 B10 108.4(2) . . ?
B8 B7 B10 59.94(16) . . ?
B3 B7 B10 108.6(2) . . ?
B6 B7 H59 119.2(14) . . ?
B2 B7 H59 119.4(14) . . ?
B8 B7 H59 124.3(14) . . ?
B3 B7 H59 122.0(14) . . ?
B10 B7 H59 122.3(14) . . ?
B4 B8 B7 108.0(2) . . ?
B4 B8 B10 108.7(2) . . ?
B7 B8 B10 60.41(16) . . ?
B4 B8 B9 60.68(17) . . ?
B7 B8 B9 107.7(2) . . ?
B10 B8 B9 59.56(17) . . ?
B4 B8 B3 59.99(17) . . ?
B7 B8 B3 59.91(16) . . ?
B10 B8 B3 108.6(2) . . ?
B9 B8 B3 108.3(2) . . ?
B4 B8 H60 120.0(15) . . ?
B7 B8 H60 123.9(15) . . ?
B10 B8 H60 121.4(15) . . ?
B9 B8 H60 119.8(15) . . ?
B3 B8 H60 122.7(15) . . ?
C29 B9 B10 105.2(2) . . ?
C29 B9 B5 60.23(19) . . ?
B10 B9 B5 59.67(19) . . ?
C29 B9 B8 103.7(2) . . ?
B10 B9 B8 60.21(17) . . ?
B5 B9 B8 108.0(2) . . ?
C29 B9 B4 58.26(17) . . ?
B10 B9 B4 108.1(2) . . ?
B5 B9 B4 109.1(2) . . ?
B8 B9 B4 59.27(17) . . ?
C29 B9 H61 115.1(16) . . ?
B10 B9 H61 128.1(16) . . ?
B5 B9 H61 115.1(16) . . ?
B8 B9 H61 132.0(16) . . ?
B4 B9 H61 120.3(16) . . ?
B5 B10 B9 60.34(19) . . ?
B5 B10 B8 108.5(2) . . ?
B9 B10 B8 60.22(18) . . ?
B5 B10 B6 60.05(18) . . ?
B9 B10 B6 107.8(2) . . ?
B8 B10 B6 107.26(19) . . ?
B5 B10 B7 107.7(2) . . ?
B9 B10 B7 107.6(2) . . ?
B8 B10 B7 59.65(16) . . ?
B6 B10 B7 59.25(16) . . ?
B5 B10 H62 119.5(16) . . ?
B9 B10 H62 122.5(16) . . ?
B8 B10 H62 124.2(16) . . ?
B6 B10 H62 120.2(16) . . ?
B7 B10 H62 122.8(16) . . ?

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
C11 C1 C2 C3 -178.44(16) . . . . ?
C6 C1 C2 C3 58.8(2) . . . . ?
C9 C1 C2 C3 -57.9(2) . . . . ?
C1 C2 C3 C20 178.27(16) . . . . ?
C1 C2 C3 C4 -58.9(2) . . . . ?
C1 C2 C3 C7 57.6(2) . . . . ?
C20 C3 C4 C5 177.72(17) . . . . ?
C2 C3 C4 C5 57.9(2) . . . . ?
C7 C3 C4 C5 -59.1(2) . . . . ?
C3 C4 C5 C10 60.7(2) . . . . ?
C3 C4 C5 C6 -60.0(2) . . . . ?
C10 C5 C6 C1 -61.0(2) . . . . ?
C4 C5 C6 C1 60.1(2) . . . . ?
C11 C1 C6 C5 -178.18(18) . . . . ?
C2 C1 C6 C5 -57.9(2) . . . . ?
C9 C1 C6 C5 59.0(2) . . . . ?
C20 C3 C7 C8 -176.13(18) . . . . ?
C2 C3 C7 C8 -57.2(2) . . . . ?
C4 C3 C7 C8 59.4(2) . . . . ?
C3 C7 C8 C10 -60.6(2) . . . . ?
C3 C7 C8 C9 59.5(2) . . . . ?
C10 C8 C9 C1 60.4(2) . . . . ?
C7 C8 C9 C1 -59.7(2) . . . . ?
C11 C1 C9 C8 177.13(17) . . . . ?
C6 C1 C9 C8 -58.8(2) . . . . ?
C2 C1 C9 C8 57.8(2) . . . . ?
C9 C8 C10 C5 -60.8(2) . . . . ?
C7 C8 C10 C5 59.9(2) . . . . ?
C6 C5 C10 C8 61.0(2) . . . . ?
C4 C5 C10 C8 -60.3(2) . . . . ?
C6 C1 C11 C12 -1.9(3) . . . . ?
C2 C1 C11 C12 -121.7(2) . . . . ?
C9 C1 C11 C12 119.3(2) . . . . ?
C6 C1 C11 C16 177.87(19) . . . . ?
C2 C1 C11 C16 58.1(2) . . . . ?
C9 C1 C11 C16 -60.9(2) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C1 C11 C12 C13 179.62(19) . . . . ?
C11 C12 C13 O1 178.2(2) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
O1 C13 C14 O2 -0.1(3) . . . . ?
C12 C13 C14 O2 178.44(19) . . . . ?
O1 C13 C14 C15 -177.91(19) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
O2 C14 C15 O3 0.6(3) . . . . ?
C13 C14 C15 O3 178.34(19) . . . . ?
O2 C14 C15 C16 -178.51(19) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
O3 C15 C16 C11 -178.6(2) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C1 C11 C16 C15 -179.70(19) . . . . ?
C2 C3 C20 C21 113.1(2) . . . . ?
C4 C3 C20 C21 -6.5(3) . . . . ?
C7 C3 C20 C21 -127.9(2) . . . . ?
C2 C3 C20 C25 -63.2(2) . . . . ?
C4 C3 C20 C25 177.25(18) . . . . ?
C7 C3 C20 C25 55.9(3) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C3 C20 C21 C22 -176.6(2) . . . . ?
C20 C21 C22 O4 -178.8(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
O4 C22 C23 O5 0.1(3) . . . . ?
C21 C22 C23 O5 -179.3(2) . . . . ?
O4 C22 C23 C24 178.9(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
O5 C23 C24 O6 -2.2(3) . . . . ?
C22 C23 C24 O6 178.9(2) . . . . ?
O5 C23 C24 C25 179.1(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
O6 C24 C25 C20 -178.6(2) . . . . ?
C23 C24 C25 C20 0.0(3) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C3 C20 C25 C24 176.47(19) . . . . ?
C12 C13 O1 C17 4.2(3) . . . . ?
C14 C13 O1 C17 -177.33(19) . . . . ?
C13 C14 O2 C18 89.3(2) . . . . ?
C15 C14 O2 C18 -93.0(2) . . . . ?
C16 C15 O3 C19 6.0(3) . . . . ?
C14 C15 O3 C19 -173.00(19) . . . . ?
C23 C22 O4 C26 148.9(2) . . . . ?
C21 C22 O4 C26 -31.7(4) . . . . ?
C22 C23 O5 C27 -63.5(3) . . . . ?
C24 C23 O5 C27 117.7(3) . . . . ?
C25 C24 O6 C28 -5.3(3) . . . . ?
C23 C24 O6 C28 176.1(2) . . . . ?
B9 C29 C30 B2 68.5(3) . . . . ?
B4 C29 C30 B2 -0.9(3) . . . . ?
B1 C29 C30 B2 -40.0(2) . . . . ?
B5 C29 C30 B2 107.3(3) . . . . ?
B9 C29 C30 B1 108.5(3) . . . . ?
B4 C29 C30 B1 39.1(2) . . . . ?
B5 C29 C30 B1 147.3(2) . . . . ?
B9 C29 C30 B6 0.4(3) . . . . ?
B4 C29 C30 B6 -69.0(3) . . . . ?
B1 C29 C30 B6 -108.1(2) . . . . ?
B5 C29 C30 B6 39.2(2) . . . . ?
B9 C29 C30 B5 -38.8(2) . . . . ?
B4 C29 C30 B5 -108.2(2) . . . . ?
B1 C29 C30 B5 -147.3(2) . . . . ?
B2 C30 B1 C29 137.9(2) . . . . ?
B6 C30 B1 C29 101.5(2) . . . . ?
B5 C30 B1 C29 32.1(2) . . . . ?
C29 C30 B1 B3 -97.6(2) . . . . ?
B2 C30 B1 B3 40.3(2) . . . . ?
B6 C30 B1 B3 3.8(3) . . . . ?
B5 C30 B1 B3 -65.5(3) . . . . ?
C29 C30 B1 B2 -137.9(2) . . . . ?
B6 C30 B1 B2 -36.5(2) . . . . ?
B5 C30 B1 B2 -105.8(3) . . . . ?
C29 C30 B1 B4 -35.3(2) . . . . ?
B2 C30 B1 B4 102.6(2) . . . . ?
B6 C30 B1 B4 66.2(3) . . . . ?
B5 C30 B1 B4 -3.2(3) . . . . ?
B9 C29 B1 C30 -101.8(3) . . . . ?
B4 C29 B1 C30 -138.6(2) . . . . ?
B5 C29 B1 C30 -31.8(2) . . . . ?
C30 C29 B1 B3 98.0(2) . . . . ?
B9 C29 B1 B3 -3.9(3) . . . . ?
B4 C29 B1 B3 -40.7(2) . . . . ?
B5 C29 B1 B3 66.1(3) . . . . ?
C30 C29 B1 B2 35.69(19) . . . . ?
B9 C29 B1 B2 -66.2(3) . . . . ?
B4 C29 B1 B2 -102.9(2) . . . . ?
B5 C29 B1 B2 3.8(3) . . . . ?
C30 C29 B1 B4 138.6(2) . . . . ?
B9 C29 B1 B4 36.8(2) . . . . ?
B5 C29 B1 B4 106.8(3) . . . . ?
C29 C30 B2 B7 -62.8(3) . . . . ?
B1 C30 B2 B7 -102.3(2) . . . . ?
B6 C30 B2 B7 40.5(2) . . . . ?
B5 C30 B2 B7 5.6(3) . . . . ?
C29 C30 B2 B3 -0.3(3) . . . . ?
B1 C30 B2 B3 -39.89(19) . . . . ?
B6 C30 B2 B3 102.9(2) . . . . ?
B5 C30 B2 B3 68.0(3) . . . . ?
C29 C30 B2 B1 39.6(2) . . . . ?
B6 C30 B2 B1 142.8(2) . . . . ?
B5 C30 B2 B1 107.9(3) . . . . ?
C29 C30 B2 B6 -103.3(2) . . . . ?
B1 C30 B2 B6 -142.8(2) . . . . ?
B5 C30 B2 B6 -34.9(2) . . . . ?
C29 B1 B2 C30 -35.11(19) . . . . ?
B3 B1 B2 C30 -133.8(2) . . . . ?
B4 B1 B2 C30 -95.4(2) . . . . ?
C30 B1 B2 B7 96.7(2) . . . . ?
C29 B1 B2 B7 61.6(3) . . . . ?
B3 B1 B2 B7 -37.13(19) . . . . ?
B4 B1 B2 B7 1.3(3) . . . . ?
C30 B1 B2 B3 133.8(2) . . . . ?
C29 B1 B2 B3 98.7(2) . . . . ?
B4 B1 B2 B3 38.4(2) . . . . ?
C30 B1 B2 B6 33.4(2) . . . . ?
C29 B1 B2 B6 -1.7(3) . . . . ?
B3 B1 B2 B6 -100.4(2) . . . . ?
B4 B1 B2 B6 -62.0(3) . . . . ?
C30 B1 B3 B2 -39.06(19) . . . . ?
C29 B1 B3 B2 -97.6(2) . . . . ?
B4 B1 B3 B2 -137.1(2) . . . . ?
C30 B1 B3 B4 98.1(2) . . . . ?
C29 B1 B3 B4 39.5(2) . . . . ?
B2 B1 B3 B4 137.1(2) . . . . ?
C30 B1 B3 B7 -2.0(3) . . . . ?
C29 B1 B3 B7 -60.5(3) . . . . ?
B2 B1 B3 B7 37.05(19) . . . . ?
B4 B1 B3 B7 -100.1(2) . . . . ?
C30 B1 B3 B8 61.2(3) . . . . ?
C29 B1 B3 B8 2.6(3) . . . . ?
B2 B1 B3 B8 100.2(2) . . . . ?
B4 B1 B3 B8 -36.9(2) . . . . ?
C30 B2 B3 B1 39.8(2) . . . . ?
B7 B2 B3 B1 138.5(2) . . . . ?
B6 B2 B3 B1 101.9(2) . . . . ?
C30 B2 B3 B4 1.3(3) . . . . ?
B7 B2 B3 B4 100.1(2) . . . . ?
B1 B2 B3 B4 -38.5(2) . . . . ?
B6 B2 B3 B4 63.5(3) . . . . ?
C30 B2 B3 B7 -98.8(2) . . . . ?
B1 B2 B3 B7 -138.5(2) . . . . ?
B6 B2 B3 B7 -36.6(2) . . . . ?
C30 B2 B3 B8 -61.4(3) . . . . ?
B7 B2 B3 B8 37.4(2) . . . . ?
B1 B2 B3 B8 -101.2(2) . . . . ?
B6 B2 B3 B8 0.8(3) . . . . ?
C30 C29 B4 B8 64.3(3) . . . . ?
B9 C29 B4 B8 -40.2(2) . . . . ?
B1 C29 B4 B8 102.9(2) . . . . ?
B5 C29 B4 B8 -3.9(3) . . . . ?
C30 C29 B4 B3 1.6(3) . . . . ?
B9 C29 B4 B3 -102.9(2) . . . . ?
B1 C29 B4 B3 40.23(19) . . . . ?
B5 C29 B4 B3 -66.6(3) . . . . ?
C30 C29 B4 B1 -38.6(2) . . . . ?
B9 C29 B4 B1 -143.1(2) . . . . ?
B5 C29 B4 B1 -106.8(3) . . . . ?
C30 C29 B4 B9 104.5(2) . . . . ?
B1 C29 B4 B9 143.1(2) . . . . ?
B5 C29 B4 B9 36.3(2) . . . . ?
B1 B3 B4 C29 -40.2(2) . . . . ?
B2 B3 B4 C29 -1.8(3) . . . . ?
B7 B3 B4 C29 61.3(2) . . . . ?
B8 B3 B4 C29 98.2(2) . . . . ?
B1 B3 B4 B8 -138.4(2) . . . . ?
B2 B3 B4 B8 -100.0(2) . . . . ?
B7 B3 B4 B8 -36.9(2) . . . . ?
B2 B3 B4 B1 38.4(2) . . . . ?
B7 B3 B4 B1 101.5(2) . . . . ?
B8 B3 B4 B1 138.4(2) . . . . ?
B1 B3 B4 B9 -100.6(2) . . . . ?
B2 B3 B4 B9 -62.2(3) . . . . ?
B7 B3 B4 B9 0.9(3) . . . . ?
B8 B3 B4 B9 37.8(2) . . . . ?
C30 B1 B4 C29 34.6(2) . . . . ?
B3 B1 B4 C29 133.3(2) . . . . ?
B2 B1 B4 C29 94.9(2) . . . . ?
C30 B1 B4 B8 -61.2(3) . . . . ?
C29 B1 B4 B8 -95.9(2) . . . . ?
B3 B1 B4 B8 37.4(2) . . . . ?
B2 B1 B4 B8 -1.0(3) . . . . ?
C30 B1 B4 B3 -98.7(2) . . . . ?
C29 B1 B4 B3 -133.3(2) . . . . ?
B2 B1 B4 B3 -38.4(2) . . . . ?
C30 B1 B4 B9 2.3(3) . . . . ?
C29 B1 B4 B9 -32.3(2) . . . . ?
B3 B1 B4 B9 101.0(2) . . . . ?
B2 B1 B4 B9 62.6(3) . . . . ?
B2 C30 B5 C29 -102.6(3) . . . . ?
B1 C30 B5 C29 -32.0(2) . . . . ?
B6 C30 B5 C29 -138.0(2) . . . . ?
C29 C30 B5 B10 96.6(2) . . . . ?
B2 C30 B5 B10 -6.1(3) . . . . ?
B1 C30 B5 B10 64.5(3) . . . . ?
B6 C30 B5 B10 -41.4(2) . . . . ?
C29 C30 B5 B6 138.0(2) . . . . ?
B2 C30 B5 B6 35.3(2) . . . . ?
B1 C30 B5 B6 105.9(3) . . . . ?
C29 C30 B5 B9 34.7(2) . . . . ?
B2 C30 B5 B9 -67.9(3) . . . . ?
B1 C30 B5 B9 2.7(3) . . . . ?
B6 C30 B5 B9 -103.3(2) . . . . ?
B9 C29 B5 C30 138.9(2) . . . . ?
B4 C29 B5 C30 102.0(2) . . . . ?
B1 C29 B5 C30 31.7(2) . . . . ?
C30 C29 B5 B10 -98.4(2) . . . . ?
B9 C29 B5 B10 40.5(2) . . . . ?
B4 C29 B5 B10 3.6(3) . . . . ?
B1 C29 B5 B10 -66.8(3) . . . . ?
C30 C29 B5 B6 -36.0(2) . . . . ?
B9 C29 B5 B6 102.8(2) . . . . ?
B4 C29 B5 B6 65.9(3) . . . . ?
B1 C29 B5 B6 -4.4(3) . . . . ?
C30 C29 B5 B9 -138.9(2) . . . . ?
B4 C29 B5 B9 -36.9(2) . . . . ?
B1 C29 B5 B9 -107.2(3) . . . . ?
C29 C30 B6 B7 64.0(3) . . . . ?
B2 C30 B6 B7 -40.4(2) . . . . ?
B1 C30 B6 B7 -3.9(3) . . . . ?
B5 C30 B6 B7 103.4(2) . . . . ?
C29 C30 B6 B5 -39.4(2) . . . . ?
B2 C30 B6 B5 -143.8(2) . . . . ?
B1 C30 B6 B5 -107.3(3) . . . . ?
C29 C30 B6 B2 104.4(2) . . . . ?
B1 C30 B6 B2 36.5(2) . . . . ?
B5 C30 B6 B2 143.8(2) . . . . ?
C29 C30 B6 B10 1.4(3) . . . . ?
B2 C30 B6 B10 -103.0(2) . . . . ?
B1 C30 B6 B10 -66.5(3) . . . . ?
B5 C30 B6 B10 40.8(2) . . . . ?
C29 B5 B6 C30 34.7(2) . . . . ?
B10 B5 B6 C30 132.6(2) . . . . ?
B9 B5 B6 C30 94.4(2) . . . . ?
C30 B5 B6 B7 -95.3(2) . . . . ?
C29 B5 B6 B7 -60.6(3) . . . . ?
B10 B5 B6 B7 37.3(2) . . . . ?
B9 B5 B6 B7 -0.8(3) . . . . ?
C30 B5 B6 B2 -31.7(2) . . . . ?
C29 B5 B6 B2 3.0(3) . . . . ?
B10 B5 B6 B2 100.9(2) . . . . ?
B9 B5 B6 B2 62.7(3) . . . . ?
C30 B5 B6 B10 -132.6(2) . . . . ?
C29 B5 B6 B10 -97.9(2) . . . . ?
B9 B5 B6 B10 -38.2(2) . . . . ?
B7 B2 B6 C30 -133.3(2) . . . . ?
B3 B2 B6 C30 -96.4(2) . . . . ?
B1 B2 B6 C30 -33.3(2) . . . . ?
C30 B2 B6 B7 133.3(2) . . . . ?
B3 B2 B6 B7 36.9(2) . . . . ?
B1 B2 B6 B7 99.9(2) . . . . ?
C30 B2 B6 B5 32.5(2) . . . . ?
B7 B2 B6 B5 -100.8(2) . . . . ?
B3 B2 B6 B5 -63.9(3) . . . . ?
B1 B2 B6 B5 -0.9(3) . . . . ?
C30 B2 B6 B10 95.5(2) . . . . ?
B7 B2 B6 B10 -37.8(2) . . . . ?
B3 B2 B6 B10 -0.9(3) . . . . ?
B1 B2 B6 B10 62.1(3) . . . . ?
C30 B6 B7 B2 39.2(2) . . . . ?
B5 B6 B7 B2 101.3(3) . . . . ?
B10 B6 B7 B2 138.1(2) . . . . ?
C30 B6 B7 B8 -61.7(2) . . . . ?
B5 B6 B7 B8 0.3(3) . . . . ?
B2 B6 B7 B8 -100.9(2) . . . . ?
B10 B6 B7 B8 37.18(19) . . . . ?
C30 B6 B7 B3 2.4(3) . . . . ?
B5 B6 B7 B3 64.4(3) . . . . ?
B2 B6 B7 B3 -36.9(2) . . . . ?
B10 B6 B7 B3 101.2(2) . . . . ?
C30 B6 B7 B10 -98.9(2) . . . . ?
B5 B6 B7 B10 -36.8(2) . . . . ?
B2 B6 B7 B10 -138.1(2) . . . . ?
C30 B2 B7 B6 -40.4(2) . . . . ?
B3 B2 B7 B6 -139.0(2) . . . . ?
B1 B2 B7 B6 -102.2(2) . . . . ?
C30 B2 B7 B8 60.7(3) . . . . ?
B3 B2 B7 B8 -37.9(2) . . . . ?
B1 B2 B7 B8 -1.1(3) . . . . ?
B6 B2 B7 B8 101.1(2) . . . . ?
C30 B2 B7 B3 98.6(2) . . . . ?
B1 B2 B7 B3 36.8(2) . . . . ?
B6 B2 B7 B3 139.0(2) . . . . ?
C30 B2 B7 B10 -2.7(3) . . . . ?
B3 B2 B7 B10 -101.3(2) . . . . ?
B1 B2 B7 B10 -64.6(3) . . . . ?
B6 B2 B7 B10 37.6(2) . . . . ?
B1 B3 B7 B6 -0.2(3) . . . . ?
B2 B3 B7 B6 37.0(2) . . . . ?
B4 B3 B7 B6 -64.0(3) . . . . ?
B8 B3 B7 B6 -100.8(2) . . . . ?
B1 B3 B7 B2 -37.3(2) . . . . ?
B4 B3 B7 B2 -101.0(2) . . . . ?
B8 B3 B7 B2 -137.9(2) . . . . ?
B1 B3 B7 B8 100.6(2) . . . . ?
B2 B3 B7 B8 137.9(2) . . . . ?
B4 B3 B7 B8 36.8(2) . . . . ?
B1 B3 B7 B10 63.7(3) . . . . ?
B2 B3 B7 B10 101.0(2) . . . . ?
B4 B3 B7 B10 -0.1(3) . . . . ?
B8 B3 B7 B10 -36.9(2) . . . . ?
C29 B4 B8 B7 -61.5(3) . . . . ?
B3 B4 B8 B7 37.2(2) . . . . ?
B1 B4 B8 B7 0.3(3) . . . . ?
B9 B4 B8 B7 -100.6(2) . . . . ?
C29 B4 B8 B10 2.5(3) . . . . ?
B3 B4 B8 B10 101.2(2) . . . . ?
B1 B4 B8 B10 64.3(3) . . . . ?
B9 B4 B8 B10 -36.6(2) . . . . ?
C29 B4 B8 B9 39.1(2) . . . . ?
B3 B4 B8 B9 137.8(2) . . . . ?
B1 B4 B8 B9 100.9(2) . . . . ?
C29 B4 B8 B3 -98.7(2) . . . . ?
B1 B4 B8 B3 -36.9(2) . . . . ?
B9 B4 B8 B3 -137.8(2) . . . . ?
B6 B7 B8 B4 64.4(3) . . . . ?
B2 B7 B8 B4 0.5(3) . . . . ?
B3 B7 B8 B4 -37.2(2) . . . . ?
B10 B7 B8 B4 101.7(2) . . . . ?
B6 B7 B8 B10 -37.3(2) . . . . ?
B2 B7 B8 B10 -101.2(2) . . . . ?
B3 B7 B8 B10 -138.9(2) . . . . ?
B6 B7 B8 B9 0.3(3) . . . . ?
B2 B7 B8 B9 -63.6(2) . . . . ?
B3 B7 B8 B9 -101.3(2) . . . . ?
B10 B7 B8 B9 37.57(18) . . . . ?
B6 B7 B8 B3 101.6(2) . . . . ?
B2 B7 B8 B3 37.7(2) . . . . ?
B10 B7 B8 B3 138.9(2) . . . . ?
B1 B3 B8 B4 37.3(2) . . . . ?
B2 B3 B8 B4 101.0(2) . . . . ?
B7 B3 B8 B4 138.4(2) . . . . ?
B1 B3 B8 B7 -101.1(2) . . . . ?
B2 B3 B8 B7 -37.4(2) . . . . ?
B4 B3 B8 B7 -138.4(2) . . . . ?
B1 B3 B8 B10 -64.0(3) . . . . ?
B2 B3 B8 B10 -0.3(3) . . . . ?
B4 B3 B8 B10 -101.3(2) . . . . ?
B7 B3 B8 B10 37.1(2) . . . . ?
B1 B3 B8 B9 -0.8(3) . . . . ?
B2 B3 B8 B9 62.8(3) . . . . ?
B4 B3 B8 B9 -38.1(2) . . . . ?
B7 B3 B8 B9 100.3(2) . . . . ?
C30 C29 B9 B10 -2.0(3) . . . . ?
B4 C29 B9 B10 102.1(2) . . . . ?
B1 C29 B9 B10 65.8(3) . . . . ?
B5 C29 B9 B10 -40.7(2) . . . . ?
C30 C29 B9 B5 38.7(2) . . . . ?
B4 C29 B9 B5 142.8(2) . . . . ?
B1 C29 B9 B5 106.5(3) . . . . ?
C30 C29 B9 B8 -64.4(3) . . . . ?
B4 C29 B9 B8 39.7(2) . . . . ?
B1 C29 B9 B8 3.4(3) . . . . ?
B5 C29 B9 B8 -103.1(2) . . . . ?
C30 C29 B9 B4 -104.1(2) . . . . ?
B1 C29 B9 B4 -36.4(2) . . . . ?
B5 C29 B9 B4 -142.8(2) . . . . ?
C30 B5 B9 C29 -33.9(2) . . . . ?
B10 B5 B9 C29 -133.2(2) . . . . ?
B6 B5 B9 C29 -94.8(2) . . . . ?
C30 B5 B9 B10 99.3(2) . . . . ?
C29 B5 B9 B10 133.2(2) . . . . ?
B6 B5 B9 B10 38.4(2) . . . . ?
C30 B5 B9 B8 61.9(3) . . . . ?
C29 B5 B9 B8 95.8(2) . . . . ?
B10 B5 B9 B8 -37.39(19) . . . . ?
B6 B5 B9 B8 1.0(3) . . . . ?
C30 B5 B9 B4 -1.0(3) . . . . ?
C29 B5 B9 B4 32.9(2) . . . . ?
B10 B5 B9 B4 -100.2(2) . . . . ?
B6 B5 B9 B4 -61.8(3) . . . . ?
B4 B8 B9 C29 -39.2(2) . . . . ?
B7 B8 B9 C29 61.9(3) . . . . ?
B10 B8 B9 C29 99.9(2) . . . . ?
B3 B8 B9 C29 -1.4(3) . . . . ?
B4 B8 B9 B10 -139.1(2) . . . . ?
B7 B8 B9 B10 -37.95(18) . . . . ?
B3 B8 B9 B10 -101.3(2) . . . . ?
B4 B8 B9 B5 -102.0(2) . . . . ?
B7 B8 B9 B5 -0.8(3) . . . . ?
B10 B8 B9 B5 37.1(2) . . . . ?
B3 B8 B9 B5 -64.1(3) . . . . ?
B7 B8 B9 B4 101.1(2) . . . . ?
B10 B8 B9 B4 139.1(2) . . . . ?
B3 B8 B9 B4 37.8(2) . . . . ?
B8 B4 B9 C29 133.7(2) . . . . ?
B3 B4 B9 C29 95.7(2) . . . . ?
B1 B4 B9 C29 32.9(2) . . . . ?
C29 B4 B9 B10 -97.0(2) . . . . ?
B8 B4 B9 B10 36.7(2) . . . . ?
B3 B4 B9 B10 -1.4(3) . . . . ?
B1 B4 B9 B10 -64.1(3) . . . . ?
C29 B4 B9 B5 -33.7(2) . . . . ?
B8 B4 B9 B5 100.0(2) . . . . ?
B3 B4 B9 B5 61.9(3) . . . . ?
B1 B4 B9 B5 -0.8(3) . . . . ?
C29 B4 B9 B8 -133.7(2) . . . . ?
B3 B4 B9 B8 -38.1(2) . . . . ?
B1 B4 B9 B8 -100.8(2) . . . . ?
C30 B5 B10 B9 -96.8(2) . . . . ?
C29 B5 B10 B9 -39.19(19) . . . . ?
B6 B5 B10 B9 -137.2(2) . . . . ?
C30 B5 B10 B8 -59.2(3) . . . . ?
C29 B5 B10 B8 -1.7(3) . . . . ?
B6 B5 B10 B8 -99.7(2) . . . . ?
B9 B5 B10 B8 37.5(2) . . . . ?
C30 B5 B10 B6 40.5(2) . . . . ?
C29 B5 B10 B6 98.0(2) . . . . ?
B9 B5 B10 B6 137.2(2) . . . . ?
C30 B5 B10 B7 3.8(3) . . . . ?
C29 B5 B10 B7 61.4(3) . . . . ?
B6 B5 B10 B7 -36.6(2) . . . . ?
B9 B5 B10 B7 100.6(2) . . . . ?
C29 B9 B10 B5 41.0(2) . . . . ?
B8 B9 B10 B5 138.3(2) . . . . ?
B4 B9 B10 B5 102.0(2) . . . . ?
C29 B9 B10 B8 -97.3(2) . . . . ?
B5 B9 B10 B8 -138.3(2) . . . . ?
B4 B9 B10 B8 -36.3(2) . . . . ?
C29 B9 B10 B6 2.8(3) . . . . ?
B5 B9 B10 B6 -38.2(2) . . . . ?
B8 B9 B10 B6 100.1(2) . . . . ?
B4 B9 B10 B6 63.8(3) . . . . ?
C29 B9 B10 B7 -59.7(3) . . . . ?
B5 B9 B10 B7 -100.7(2) . . . . ?
B8 B9 B10 B7 37.59(19) . . . . ?
B4 B9 B10 B7 1.3(3) . . . . ?
B4 B8 B10 B5 -0.5(3) . . . . ?
B7 B8 B10 B5 100.1(2) . . . . ?
B9 B8 B10 B5 -37.6(2) . . . . ?
B3 B8 B10 B5 63.2(3) . . . . ?
B4 B8 B10 B9 37.1(2) . . . . ?
B7 B8 B10 B9 137.6(2) . . . . ?
B3 B8 B10 B9 100.7(2) . . . . ?
B4 B8 B10 B6 -64.0(3) . . . . ?
B7 B8 B10 B6 36.6(2) . . . . ?
B9 B8 B10 B6 -101.0(2) . . . . ?
B3 B8 B10 B6 -0.3(3) . . . . ?
B4 B8 B10 B7 -100.6(2) . . . . ?
B9 B8 B10 B7 -137.6(2) . . . . ?
B3 B8 B10 B7 -36.9(2) . . . . ?
C30 B6 B10 B5 -40.9(2) . . . . ?
B7 B6 B10 B5 -138.6(2) . . . . ?
B2 B6 B10 B5 -101.0(3) . . . . ?
C30 B6 B10 B9 -2.6(3) . . . . ?
B7 B6 B10 B9 -100.3(2) . . . . ?
B5 B6 B10 B9 38.3(2) . . . . ?
B2 B6 B10 B9 -62.7(3) . . . . ?
C30 B6 B10 B8 60.9(3) . . . . ?
B7 B6 B10 B8 -36.8(2) . . . . ?
B5 B6 B10 B8 101.8(2) . . . . ?
B2 B6 B10 B8 0.7(3) . . . . ?
C30 B6 B10 B7 97.7(2) . . . . ?
B5 B6 B10 B7 138.6(2) . . . . ?
B2 B6 B10 B7 37.5(2) . . . . ?
B6 B7 B10 B5 37.0(2) . . . . ?
B2 B7 B10 B5 -0.8(3) . . . . ?
B8 B7 B10 B5 -101.5(2) . . . . ?
B3 B7 B10 B5 -64.4(3) . . . . ?
B6 B7 B10 B9 100.6(2) . . . . ?
B2 B7 B10 B9 62.9(3) . . . . ?
B8 B7 B10 B9 -37.8(2) . . . . ?
B3 B7 B10 B9 -0.8(3) . . . . ?
B6 B7 B10 B8 138.5(2) . . . . ?
B2 B7 B10 B8 100.7(2) . . . . ?
B3 B7 B10 B8 37.1(2) . . . . ?
B2 B7 B10 B6 -37.7(2) . . . . ?
B8 B7 B10 B6 -138.5(2) . . . . ?
B3 B7 B10 B6 -101.4(2) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2020085'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 
..0.847
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, this structure 
represents the best of all.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 O6'
_chemical_formula_weight         552.72

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   35.013(5)
_cell_length_b                   6.8212(9)
_cell_length_c                   25.942(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.573(9)
_cell_angle_gamma                90
_cell_volume                     6126.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      79.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            37477
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.446
_diffrn_reflns_theta_max         81.803
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measured_fraction_theta_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.847
_reflns_number_total             5503
_reflns_number_gt                3495
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0534P)²+18.0335P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     443
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.2018
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.173
_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
C1 C 0.34993(10) 0.4683(6) 0.42160(13) 0.0452(9) Uani 1 1 d . . . . .
C2 C 0.35600(10) 0.5362(6) 0.47932(13) 0.0450(9) Uani 1 1 d . . . . .
H2A H 0.368553 0.429539 0.501585 0.054 Uiso 1 1 calc R U . . .
H2B H 0.373490 0.650999 0.483245 0.054 Uiso 1 1 calc R U . . .
C3 C 0.31758(10) 0.5915(6) 0.49796(13) 0.0423(9) Uani 1 1 d . . . . .
C4 C 0.29094(10) 0.4119(5) 0.49094(13) 0.0410(9) Uani 1 1 d . . . . .
H4A H 0.266030 0.444133 0.502642 0.049 Uiso 1 1 calc R U . . .
H4B H 0.302948 0.302730 0.512729 0.049 Uiso 1 1 calc R U . . .
C5 C 0.28366(10) 0.3477(6) 0.43339(13) 0.0421(9) Uani 1 1 d . . . . .
H5 H 0.266271 0.230655 0.429809 0.051 Uiso 1 1 calc R U . . .
C6 C 0.32196(10) 0.2929(6) 0.41614(14) 0.0445(9) Uani 1 1 d . . . . .
H6A H 0.317345 0.249241 0.379346 0.053 Uiso 1 1 calc R U . . .
H6B H 0.333766 0.182578 0.437667 0.053 Uiso 1 1 calc R U . . .
C7 C 0.29816(11) 0.7559(6) 0.46228(14) 0.0482(10) Uani 1 1 d . . . . .
H7A H 0.273128 0.791031 0.473212 0.058 Uiso 1 1 calc R U . . .
H7B H 0.314802 0.873923 0.465874 0.058 Uiso 1 1 calc R U . . .
C8 C 0.29145(11) 0.6897(6) 0.40513(14) 0.0497(10) Uani 1 1 d . . . . .
H8 H 0.279316 0.799174 0.382800 0.060 Uiso 1 1 calc R U . . .
C9 C 0.33006(11) 0.6358(6) 0.38817(14) 0.0518(10) Uani 1 1 d . . . . .
H9A H 0.347137 0.752235 0.391378 0.062 Uiso 1 1 calc R U . . .
H9B H 0.325705 0.595340 0.351106 0.062 Uiso 1 1 calc R U . . .
C10 C 0.26446(11) 0.5132(6) 0.39950(14) 0.0482(10) Uani 1 1 d . . . . .
H10A H 0.239521 0.548248 0.410712 0.058 Uiso 1 1 calc R U . . .
H10B H 0.259382 0.470870 0.362608 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3892(11) 0.394(7) 0.407(2) 0.048(2) Uani 0.620(5) 1 d D . P A 1
C12 C 0.4027(2) 0.4808(13) 0.3640(5) 0.052(2) Uani 0.620(5) 1 d D . P A 1
H12 H 0.389506 0.589878 0.346878 0.062 Uiso 0.620(5) 1 calc R U P A 1
C13 C 0.4357(2) 0.4054(12) 0.3464(3) 0.0561(18) Uani 0.620(5) 1 d D . P A 1
C14 C 0.4537(2) 0.2397(12) 0.3682(3) 0.0557(18) Uani 0.620(5) 1 d D . P A 1
C15 C 0.4402(4) 0.1509(17) 0.4105(5) 0.054(3) Uani 0.620(5) 1 d D . P A 1
C16 C 0.4085(9) 0.231(5) 0.4299(16) 0.049(2) Uani 0.620(5) 1 d D . P A 1
H16 H 0.399979 0.172141 0.459420 0.059 Uiso 0.620(5) 1 calc R U P A 1
C17 C 0.4450(3) 0.688(3) 0.2940(5) 0.120(8) Uani 0.620(5) 1 d . . P A 1
H17A H 0.447143 0.771250 0.325513 0.145 Uiso 0.620(5) 1 calc R U P A 1
H17B H 0.418766 0.701360 0.274064 0.145 Uiso 0.620(5) 1 calc R U P A 1
C18 C 0.4751(3) 0.7399(16) 0.2613(4) 0.110(4) Uani 0.620(5) 1 d . . P A 1
H18A H 0.475904 0.639382 0.234475 0.165 Uiso 0.620(5) 1 calc R U P A 1
H18B H 0.500385 0.747560 0.283320 0.165 Uiso 0.620(5) 1 calc R U P A 1
H18C H 0.468891 0.867113 0.244569 0.165 Uiso 0.620(5) 1 calc R U P A 1
O1 O 0.45356(17) 0.4853(11) 0.3077(2) 0.0720(18) Uani 0.620(5) 1 d . . P A 1
C19 C 0.5219(2) 0.2487(17) 0.3651(4) 0.072(3) Uani 0.620(5) 1 d . . P A 1
H19A H 0.520091 0.393589 0.364546 0.086 Uiso 0.620(5) 1 calc R U P A 1
H19B H 0.531788 0.206852 0.401154 0.086 Uiso 0.620(5) 1 calc R U P A 1
C20 C 0.5477(7) 0.184(4) 0.3301(10) 0.092(7) Uani 0.620(5) 1 d . . P A 1
H20A H 0.549928 0.040555 0.331617 0.138 Uiso 0.620(5) 1 calc R U P A 1
H20B H 0.573246 0.242514 0.340448 0.138 Uiso 0.620(5) 1 calc R U P A 1
H20C H 0.537521 0.224018 0.294419 0.138 Uiso 0.620(5) 1 calc R U P A 1
O2 O 0.48396(18) 0.1640(12) 0.3486(3) 0.0714(19) Uani 0.620(5) 1 d . . P A 1
C11B C 0.3870(19) 0.427(11) 0.403(4) 0.048(2) Uani 0.380(5) 1 d D . P A 2
C12B C 0.4060(4) 0.553(2) 0.3718(8) 0.052(2) Uani 0.380(5) 1 d D . P A 2
H12B H 0.394383 0.672766 0.359357 0.062 Uiso 0.380(5) 1 calc R U P A 2
C13B C 0.4418(3) 0.5007(19) 0.3595(5) 0.0561(18) Uani 0.380(5) 1 d D . P A 2
C14B C 0.4605(3) 0.333(2) 0.3798(5) 0.0557(18) Uani 0.380(5) 1 d D . P A 2
C15B C 0.4431(8) 0.214(3) 0.4133(10) 0.054(3) Uani 0.380(5) 1 d D . P A 2
C16B C 0.4066(15) 0.263(9) 0.425(3) 0.049(2) Uani 0.380(5) 1 d D . P A 2
H16B H 0.395032 0.183143 0.448534 0.059 Uiso 0.380(5) 1 calc R U P A 2
C17B C 0.4307(7) 0.741(5) 0.2884(14) 0.154(16) Uani 0.380(5) 1 d . . P A 2
H17C H 0.413916 0.807578 0.310342 0.184 Uiso 0.380(5) 1 calc R U P A 2
H17D H 0.446115 0.845503 0.274805 0.184 Uiso 0.380(5) 1 calc R U P A 2
C18B C 0.4099(8) 0.684(2) 0.2522(7) 0.128(12) Uani 0.380(5) 1 d . . P A 2
H18D H 0.423853 0.594780 0.232076 0.193 Uiso 0.380(5) 1 calc R U P A 2
H18E H 0.400126 0.795800 0.230300 0.193 Uiso 0.380(5) 1 calc R U P A 2
H18F H 0.388212 0.614914 0.263827 0.193 Uiso 0.380(5) 1 calc R U P A 2
O1B O 0.4615(3) 0.6168(18) 0.3288(5) 0.087(3) Uani 0.380(5) 1 d . . P A 2
C19B C 0.4969(6) 0.193(4) 0.3251(9) 0.124(9) Uani 0.380(5) 1 d . . P A 2
H19C H 0.478932 0.260825 0.297702 0.149 Uiso 0.380(5) 1 calc R U P A 2
H19D H 0.488180 0.056724 0.328765 0.149 Uiso 0.380(5) 1 calc R U P A 2
C20B C 0.5413(8) 0.202(5) 0.3131(15) 0.076(9) Uani 0.380(5) 1 d . . P A 2
H20D H 0.559072 0.199503 0.346111 0.114 Uiso 0.380(5) 1 calc R U P A 2
H20E H 0.545192 0.322958 0.294240 0.114 Uiso 0.380(5) 1 calc R U P A 2
H20F H 0.546299 0.088613 0.291920 0.114 Uiso 0.380(5) 1 calc R U P A 2
O2B O 0.5009(4) 0.2916(18) 0.3711(4) 0.084(3) Uani 0.380(5) 1 d . . P A 2
C21 C 0.44638(13) -0.1063(8) 0.4673(2) 0.0728(14) Uani 1 1 d . . . . .
H21A H 0.419641 -0.146061 0.453350 0.087 Uiso 1 1 calc R U . . .
H21B H 0.445874 -0.032325 0.500022 0.087 Uiso 1 1 calc R U . . .
C22 C 0.47167(14) -0.2843(9) 0.4777(2) 0.0910(18) Uani 1 1 d . . . . .
H22A H 0.473344 -0.351765 0.444721 0.136 Uiso 1 1 calc R U . . .
H22B H 0.460576 -0.373158 0.501173 0.136 Uiso 1 1 calc R U . . .
H22C H 0.497568 -0.244147 0.493863 0.136 Uiso 1 1 calc R U . . .
O3 O 0.46172(9) 0.0121(6) 0.43058(13) 0.0777(10) Uani 1 1 d . . . . .
C23 C 0.32474(10) 0.6655(6) 0.55476(14) 0.0434(9) Uani 1 1 d . . . . .
C24 C 0.30945(11) 0.5724(6) 0.59462(14) 0.0436(9) Uani 1 1 d . . . . .
H24 H 0.295605 0.453219 0.587696 0.052 Uiso 1 1 calc R U . . .
C25 C 0.31416(11) 0.6519(6) 0.64493(14) 0.0442(9) Uani 1 1 d . . . . .
C26 C 0.33415(11) 0.8257(6) 0.65594(14) 0.0464(9) Uani 1 1 d . . . . .
C27 C 0.35073(11) 0.9156(6) 0.61668(15) 0.0492(10) Uani 1 1 d . . . . .
C28 C 0.34615(11) 0.8367(6) 0.56667(15) 0.0505(10) Uani 1 1 d . . . . .
H28 H 0.357733 0.900028 0.540282 0.061 Uiso 1 1 calc R U . . .
C29 C 0.28553(14) 0.3763(6) 0.68086(15) 0.0565(11) Uani 1 1 d . . . . .
H29A H 0.305603 0.289859 0.669980 0.068 Uiso 1 1 calc R U . . .
H29B H 0.262244 0.369036 0.654108 0.068 Uiso 1 1 calc R U . . .
C30 C 0.27594(14) 0.3115(7) 0.73289(15) 0.0655(13) Uani 1 1 d . . . . .
H30A H 0.298338 0.332848 0.759805 0.098 Uiso 1 1 calc R U . . .
H30B H 0.269284 0.171821 0.731391 0.098 Uiso 1 1 calc R U . . .
H30C H 0.253955 0.387511 0.741366 0.098 Uiso 1 1 calc R U . . .
C31 C 0.36267(12) 0.8410(7) 0.74476(15) 0.0573(11) Uani 1 1 d . . . . .
H31A H 0.389310 0.864045 0.737650 0.069 Uiso 1 1 calc R U . . .
H31B H 0.358838 0.698283 0.748756 0.069 Uiso 1 1 calc R U . . .
C32 C 0.35564(18) 0.9489(10) 0.79299(17) 0.102(2) Uani 1 1 d . . . . .
H32A H 0.375207 0.910741 0.822306 0.153 Uiso 1 1 calc R U . . .
H32B H 0.329911 0.915990 0.800973 0.153 Uiso 1 1 calc R U . . .
H32C H 0.357211 1.090436 0.787123 0.153 Uiso 1 1 calc R U . . .
C33 C 0.39014(15) 1.1748(7) 0.59245(18) 0.0776(16) Uani 1 1 d . . . . .
H33A H 0.371029 1.212111 0.561956 0.093 Uiso 1 1 calc R U . . .
H33B H 0.409002 1.083367 0.580621 0.093 Uiso 1 1 calc R U . . .
C34 C 0.41061(16) 1.3553(8) 0.6167(2) 0.0908(19) Uani 1 1 d . . . . .
H34A H 0.429580 1.316594 0.646646 0.136 Uiso 1 1 calc R U . . .
H34B H 0.391678 1.444589 0.628331 0.136 Uiso 1 1 calc R U . . .
H34C H 0.423812 1.421628 0.590865 0.136 Uiso 1 1 calc R U . . .
O4 O 0.29916(8) 0.5716(4) 0.68593(10) 0.0504(7) Uani 1 1 d . . . . .
O5 O 0.33515(8) 0.9179(4) 0.70372(10) 0.0533(7) Uani 1 1 d . . . . .
O6 O 0.37120(8) 1.0836(4) 0.63115(11) 0.0603(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11B 1.48(2) . ?
C1 C9 1.537(5) . ?
C1 C6 1.539(5) . ?
C1 C2 1.551(5) . ?
C1 C11 1.565(15) . ?
C2 C3 1.543(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.534(5) . ?
C3 C23 1.543(5) . ?
C3 C7 1.545(5) . ?
C4 C5 1.540(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(5) . ?
C5 C10 1.524(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.524(5) . ?
C8 C9 1.528(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.391(9) . ?
C11 C12 1.405(17) . ?
C12 C13 1.402(9) . ?
C12 H12 0.9500 . ?
C13 O1 1.372(8) . ?
C13 C14 1.373(10) . ?
C14 O2 1.346(10) . ?
C14 C15 1.395(10) . ?
C15 O3 1.273(15) . ?
C15 C16 1.395(13) . ?
C16 H16 0.9500 . ?
C17 O1 1.45(2) . ?
C17 C18 1.492(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.918(18) 2_655 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.44(3) . ?
C19 O2 1.452(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11B C16B 1.396(14) . ?
C11B C12B 1.41(2) . ?
C12B C13B 1.384(14) . ?
C12B H12B 0.9500 . ?
C13B O1B 1.378(15) . ?
C13B C14B 1.383(14) . ?
C14B C15B 1.391(14) . ?
C14B O2B 1.492(18) . ?
C15B C16B 1.398(16) . ?
C15B O3 1.56(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.16(4) . ?
C17B O1B 1.63(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B O2B 1.36(2) . ?
C19B C20B 1.63(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 O3 1.414(6) . ?
C21 C22 1.503(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.387(5) . ?
C23 C28 1.397(5) . ?
C24 C25 1.400(5) . ?
C24 H24 0.9500 . ?
C25 O4 1.369(4) . ?
C25 C26 1.384(5) . ?
C26 O5 1.386(4) . ?
C26 C27 1.388(5) . ?
C27 O6 1.374(4) . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C29 O4 1.415(5) . ?
C29 C30 1.505(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O5 1.425(4) . ?
C31 C32 1.503(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O6 1.426(5) . ?
C33 C34 1.514(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C11B C1 C9 107.4(13) . . ?
C11B C1 C6 114(4) . . ?
C9 C1 C6 107.3(3) . . ?
C11B C1 C2 112(5) . . ?
C9 C1 C2 108.0(3) . . ?
C6 C1 C2 108.3(3) . . ?
C9 C1 C11 116.4(7) . . ?
C6 C1 C11 107(2) . . ?
C2 C1 C11 109(3) . . ?
C3 C2 C1 112.0(3) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C23 112.6(3) . . ?
C4 C3 C2 108.1(3) . . ?
C23 C3 C2 110.8(3) . . ?
C4 C3 C7 107.6(3) . . ?
C23 C3 C7 109.2(3) . . ?
C2 C3 C7 108.4(3) . . ?
C3 C4 C5 110.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C10 110.2(3) . . ?
C6 C5 C4 109.2(3) . . ?
C10 C5 C4 110.1(3) . . ?
C6 C5 H5 109.1 . . ?
C10 C5 H5 109.1 . . ?
C4 C5 H5 109.1 . . ?
C5 C6 C1 111.0(3) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C3 110.8(3) . . ?
C8 C7 H7A 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C9 110.2(3) . . ?
C10 C8 C7 109.2(3) . . ?
C9 C8 C7 109.5(3) . . ?
C10 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C8 C9 C1 111.2(3) . . ?
C8 C9 H9A 109.4 . . ?
C1 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C5 C10 C8 108.4(3) . . ?
C5 C10 H10A 110.0 . . ?
C8 C10 H10A 110.0 . . ?
C5 C10 H10B 110.0 . . ?
C8 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C16 C11 C12 118.5(14) . . ?
C16 C11 C1 123.0(10) . . ?
C12 C11 C1 117.9(13) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O1 C13 C14 113.5(7) . . ?
O1 C13 C12 125.4(8) . . ?
C14 C13 C12 121.1(7) . . ?
O2 C14 C13 119.9(7) . . ?
O2 C14 C15 120.5(9) . . ?
C13 C14 C15 119.6(8) . . ?
O3 C15 C16 126.6(11) . . ?
O3 C15 C14 113.3(11) . . ?
C16 C15 C14 119.7(10) . . ?
C11 C16 C15 121.3(14) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O1 C17 C18 103.3(10) . . ?
O1 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
O1 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C17 C18 C18 157.6(10) . 2_655 ?
C17 C18 H18A 109.5 . . ?
C18 C18 H18A 70.2 2_655 . ?
C17 C18 H18B 109.5 . . ?
C18 C18 H18B 52.9 2_655 . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C18 C18 H18C 91.0 2_655 . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 O1 C17 117.3(7) . . ?
C20 C19 O2 108.9(12) . . ?
C20 C19 H19A 109.9 . . ?
O2 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O2 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 O2 C19 118.3(8) . . ?
C16B C11B C12B 119(2) . . ?
C16B C11B C1 114.5(17) . . ?
C12B C11B C1 126(2) . . ?
C13B C12B C11B 119.9(15) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
O1B C13B C14B 116.6(11) . . ?
O1B C13B C12B 122.3(13) . . ?
C14B C13B C12B 121.1(12) . . ?
C13B C14B C15B 119.6(14) . . ?
C13B C14B O2B 120.2(11) . . ?
C15B C14B O2B 119.8(15) . . ?
C14B C15B C16B 119.9(16) . . ?
C14B C15B O3 119.3(18) . . ?
C16B C15B O3 120.1(19) . . ?
C11B C16B C15B 120.5(18) . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C18B C17B O1B 129(3) . . ?
C18B C17B H17C 105.1 . . ?
O1B C17B H17C 105.1 . . ?
C18B C17B H17D 105.1 . . ?
O1B C17B H17D 105.1 . . ?
H17C C17B H17D 105.9 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C13B O1B C17B 109.3(12) . . ?
O2B C19B C20B 100(2) . . ?
O2B C19B H19C 111.8 . . ?
C20B C19B H19C 111.8 . . ?
O2B C19B H19D 111.8 . . ?
C20B C19B H19D 111.8 . . ?
H19C C19B H19D 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B O2B C14B 104.6(14) . . ?
O3 C21 C22 108.0(4) . . ?
O3 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O3 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 O3 C21 116.1(6) . . ?
C21 O3 C15B 120.9(8) . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C3 122.4(3) . . ?
C28 C23 C3 119.4(3) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
O4 C25 C26 115.0(3) . . ?
O4 C25 C24 124.3(3) . . ?
C26 C25 C24 120.6(4) . . ?
C25 C26 O5 121.2(4) . . ?
C25 C26 C27 118.7(3) . . ?
O5 C26 C27 119.9(3) . . ?
O6 C27 C26 115.2(3) . . ?
O6 C27 C28 124.1(4) . . ?
C26 C27 C28 120.7(4) . . ?
C27 C28 C23 120.9(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
O4 C29 C30 108.1(3) . . ?
O4 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
O4 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 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 . . ?
O5 C31 C32 105.4(4) . . ?
O5 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
O5 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 C34 107.6(4) . . ?
O6 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O6 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 O4 C29 117.9(3) . . ?
C26 O5 C31 115.2(3) . . ?
C27 O6 C33 116.7(3) . . ?

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
C11B C1 C2 C3 176(2) . . . . ?
C9 C1 C2 C3 58.3(4) . . . . ?
C6 C1 C2 C3 -57.6(4) . . . . ?
C11 C1 C2 C3 -174.2(14) . . . . ?
C1 C2 C3 C4 58.3(4) . . . . ?
C1 C2 C3 C23 -177.9(3) . . . . ?
C1 C2 C3 C7 -58.1(4) . . . . ?
C23 C3 C4 C5 178.2(3) . . . . ?
C2 C3 C4 C5 -59.1(4) . . . . ?
C7 C3 C4 C5 57.8(4) . . . . ?
C3 C4 C5 C6 60.8(4) . . . . ?
C3 C4 C5 C10 -60.3(4) . . . . ?
C10 C5 C6 C1 60.9(4) . . . . ?
C4 C5 C6 C1 -60.1(4) . . . . ?
C11B C1 C6 C5 -177(3) . . . . ?
C9 C1 C6 C5 -58.3(4) . . . . ?
C2 C1 C6 C5 58.0(4) . . . . ?
C11 C1 C6 C5 175.9(19) . . . . ?
C4 C3 C7 C8 -58.9(4) . . . . ?
C23 C3 C7 C8 178.6(3) . . . . ?
C2 C3 C7 C8 57.8(4) . . . . ?
C3 C7 C8 C10 61.5(4) . . . . ?
C3 C7 C8 C9 -59.2(4) . . . . ?
C10 C8 C9 C1 -60.1(4) . . . . ?
C7 C8 C9 C1 60.0(4) . . . . ?
C11B C1 C9 C8 -180(5) . . . . ?
C6 C1 C9 C8 57.9(4) . . . . ?
C2 C1 C9 C8 -58.6(4) . . . . ?
C11 C1 C9 C8 178(3) . . . . ?
C6 C5 C10 C8 -59.8(4) . . . . ?
C4 C5 C10 C8 60.6(4) . . . . ?
C9 C8 C10 C5 59.3(4) . . . . ?
C7 C8 C10 C5 -61.0(4) . . . . ?
C9 C1 C11 C16 -173(5) . . . . ?
C6 C1 C11 C16 -53(7) . . . . ?
C2 C1 C11 C16 64(7) . . . . ?
C9 C1 C11 C12 -2(6) . . . . ?
C6 C1 C11 C12 118(4) . . . . ?
C2 C1 C11 C12 -125(5) . . . . ?
C16 C11 C12 C13 -2(8) . . . . ?
C1 C11 C12 C13 -174(3) . . . . ?
C11 C12 C13 O1 -175(4) . . . . ?
C11 C12 C13 C14 5(4) . . . . ?
O1 C13 C14 O2 -4.5(10) . . . . ?
C12 C13 C14 O2 176.2(7) . . . . ?
O1 C13 C14 C15 175.6(9) . . . . ?
C12 C13 C14 C15 -3.7(12) . . . . ?
O2 C14 C15 O3 7.4(15) . . . . ?
C13 C14 C15 O3 -172.7(8) . . . . ?
O2 C14 C15 C16 -179(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C12 C11 C16 C15 -1(9) . . . . ?
C1 C11 C16 C15 170(4) . . . . ?
O3 C15 C16 C11 174(5) . . . . ?
C14 C15 C16 C11 2(7) . . . . ?
O1 C17 C18 C18 -36(4) . . . 2_655 ?
C14 C13 O1 C17 -160.8(9) . . . . ?
C12 C13 O1 C17 18.4(13) . . . . ?
C18 C17 O1 C13 167.2(8) . . . . ?
C13 C14 O2 C19 82.4(10) . . . . ?
C15 C14 O2 C19 -97.7(11) . . . . ?
C20 C19 O2 C14 -165.1(13) . . . . ?
C9 C1 C11B C16B -173(8) . . . . ?
C6 C1 C11B C16B -54(11) . . . . ?
C2 C1 C11B C16B 69(10) . . . . ?
C9 C1 C11B C12B 18(12) . . . . ?
C6 C1 C11B C12B 136(9) . . . . ?
C2 C1 C11B C12B -101(10) . . . . ?
C16B C11B C12B C13B 7(13) . . . . ?
C1 C11B C12B C13B 176(7) . . . . ?
C11B C12B C13B O1B 179(6) . . . . ?
C11B C12B C13B C14B -4(6) . . . . ?
O1B C13B C14B C15B 176.6(17) . . . . ?
C12B C13B C14B C15B 0(2) . . . . ?
O1B C13B C14B O2B 3.9(18) . . . . ?
C12B C13B C14B O2B -172.9(13) . . . . ?
C13B C14B C15B C16B 2(6) . . . . ?
O2B C14B C15B C16B 174(5) . . . . ?
C13B C14B C15B O3 172.3(15) . . . . ?
O2B C14B C15B O3 -15(3) . . . . ?
C12B C11B C16B C15B -6(16) . . . . ?
C1 C11B C16B C15B -176(7) . . . . ?
C14B C15B C16B C11B 1(12) . . . . ?
O3 C15B C16B C11B -169(8) . . . . ?
C14B C13B O1B C17B 154.1(19) . . . . ?
C12B C13B O1B C17B -29(2) . . . . ?
C18B C17B O1B C13B -71(3) . . . . ?
C20B C19B O2B C14B 167.4(17) . . . . ?
C13B C14B O2B C19B -88(2) . . . . ?
C15B C14B O2B C19B 100(2) . . . . ?
C16 C15 O3 C21 18(3) . . . . ?
C14 C15 O3 C21 -169.2(7) . . . . ?
C22 C21 O3 C15 168.0(8) . . . . ?
C22 C21 O3 C15B -177.1(13) . . . . ?
C14B C15B O3 C21 175.7(15) . . . . ?
C16B C15B O3 C21 -14(5) . . . . ?
C4 C3 C23 C24 2.1(5) . . . . ?
C2 C3 C23 C24 -119.0(4) . . . . ?
C7 C3 C23 C24 121.6(4) . . . . ?
C4 C3 C23 C28 -175.4(3) . . . . ?
C2 C3 C23 C28 63.5(4) . . . . ?
C7 C3 C23 C28 -55.9(4) . . . . ?
C28 C23 C24 C25 2.3(6) . . . . ?
C3 C23 C24 C25 -175.2(3) . . . . ?
C23 C24 C25 O4 178.3(3) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
O4 C25 C26 O5 -6.0(5) . . . . ?
C24 C25 C26 O5 172.3(3) . . . . ?
O4 C25 C26 C27 179.2(3) . . . . ?
C24 C25 C26 C27 -2.5(6) . . . . ?
C25 C26 C27 O6 -177.8(3) . . . . ?
O5 C26 C27 O6 7.4(5) . . . . ?
C25 C26 C27 C28 2.4(6) . . . . ?
O5 C26 C27 C28 -172.5(3) . . . . ?
O6 C27 C28 C23 -179.7(4) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C24 C23 C28 C27 -2.4(6) . . . . ?
C3 C23 C28 C27 175.2(3) . . . . ?
C26 C25 O4 C29 -167.1(3) . . . . ?
C24 C25 O4 C29 14.6(5) . . . . ?
C30 C29 O4 C25 172.0(3) . . . . ?
C25 C26 O5 C31 81.3(5) . . . . ?
C27 C26 O5 C31 -103.9(4) . . . . ?
C32 C31 O5 C26 -174.4(4) . . . . ?
C26 C27 O6 C33 177.2(4) . . . . ?
C28 C27 O6 C33 -3.0(6) . . . . ?
C34 C33 O6 C27 179.9(4) . . . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2020084'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_1b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full Low 
..0.937
RESPONSE: Data were collected from a weakly 
diffracting crystal.
Although repeated recrystallization and data 
collection were attempted, this structure 
represents the best of all.
;
_vrf_PLAT250_1b                  
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) 
Tensor..4.3
RESPONSE: This is attributed to the disordered molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 F8 O10'
_chemical_formula_weight         828.69

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'
F F 0.0727 0.0534 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.1831(7)
_cell_length_b                   19.5278(11)
_cell_length_c                   15.2066(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.949(3)
_cell_angle_gamma                90
_cell_volume                     3609.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      77.67

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.180
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            42756
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.689
_diffrn_reflns_theta_max         78.953
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             7086
_reflns_number_gt                5308
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0021P)²+7.4252P] 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         7086
_refine_ls_number_parameters     638
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.158
_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
C1 C 0.8132(2) 0.54874(15) 0.3297(2) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.7450(2) 0.50262(15) 0.2647(2) 0.0230(6) Uani 1 1 d . . . . .
H2A H 0.696225 0.531644 0.225507 0.028 Uiso 1 1 calc R U . . .
H2B H 0.697866 0.472296 0.298134 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8176(2) 0.45811(15) 0.2076(2) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.8901(3) 0.50689(16) 0.1568(2) 0.0279(7) Uani 1 1 d . . . . .
H4A H 0.938656 0.479831 0.120418 0.033 Uiso 1 1 calc R U . . .
H4B H 0.842790 0.536191 0.116852 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9600(3) 0.55183(16) 0.2209(2) 0.0299(7) Uani 1 1 d . . . . .
H5 H 1.006385 0.582822 0.186521 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8862(3) 0.59560(15) 0.2764(2) 0.0263(7) Uani 1 1 d . . . . .
H6A H 0.839206 0.625701 0.237266 0.032 Uiso 1 1 calc R U . . .
H6B H 0.932343 0.624933 0.317111 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8932(3) 0.41392(16) 0.2697(2) 0.0284(7) Uani 1 1 d . . . . .
H7A H 0.847993 0.382524 0.303362 0.034 Uiso 1 1 calc R U . . .
H7B H 0.941799 0.385841 0.234562 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9631(2) 0.45929(16) 0.3336(2) 0.0271(7) Uani 1 1 d . . . . .
H8 H 1.011370 0.429705 0.373589 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8884(2) 0.50265(16) 0.3890(2) 0.0261(7) Uani 1 1 d . . . . .
H9A H 0.843011 0.472098 0.423628 0.031 Uiso 1 1 calc R U . . .
H9B H 0.934290 0.531299 0.430754 0.031 Uiso 1 1 calc R U . . .
C10 C 1.0354(3) 0.50676(17) 0.2812(2) 0.0329(8) Uani 1 1 d . . . . .
H10A H 1.081894 0.535723 0.322190 0.039 Uiso 1 1 calc R U . . .
H10B H 1.084147 0.479226 0.245619 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7343(2) 0.59181(15) 0.3809(2) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.7345(2) 0.59009(15) 0.4724(2) 0.0235(6) Uani 1 1 d . . . . .
H12 H 0.783761 0.560412 0.505195 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6630(2) 0.63166(15) 0.5162(2) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.5901(2) 0.67514(15) 0.4695(2) 0.0245(7) Uani 1 1 d . . . . .
C15 C 0.5882(3) 0.67622(15) 0.3774(2) 0.0264(7) Uani 1 1 d . . . . .
C16 C 0.6593(2) 0.63463(15) 0.3339(2) 0.0260(7) Uani 1 1 d . . . . .
H16 H 0.656945 0.635275 0.271372 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7381(3) 0.59660(18) 0.6588(2) 0.0319(7) Uani 1 1 d . . . . .
H17A H 0.736552 0.548403 0.640817 0.048 Uiso 1 1 calc R U . . .
H17B H 0.722113 0.600001 0.720962 0.048 Uiso 1 1 calc R U . . .
H17C H 0.811057 0.615808 0.650973 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5774(3) 0.77985(18) 0.5393(3) 0.0396(9) Uani 1 1 d . . . . .
H18A H 0.596335 0.805042 0.486672 0.059 Uiso 1 1 calc R U . . .
H18B H 0.644797 0.768815 0.575431 0.059 Uiso 1 1 calc R U . . .
H18C H 0.529411 0.808139 0.573524 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5157(3) 0.7256(2) 0.2432(2) 0.0420(9) Uani 1 1 d . . . . .
H19A H 0.494132 0.681707 0.215964 0.063 Uiso 1 1 calc R U . . .
H19B H 0.590100 0.737582 0.227835 0.063 Uiso 1 1 calc R U . . .
H19C H 0.464063 0.761286 0.221672 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7422(3) 0.41309(16) 0.1474(2) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.7448(3) 0.41449(16) 0.0559(2) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.794259 0.444352 0.029137 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6751(3) 0.37221(16) 0.0036(2) 0.0276(7) Uani 1 1 d . . . . .
C23 C 0.6012(3) 0.32856(16) 0.0417(2) 0.0269(7) Uani 1 1 d . . . . .
C24 C 0.5981(3) 0.32767(15) 0.1336(2) 0.0271(7) Uani 1 1 d . . . . .
C25 C 0.6681(3) 0.36932(15) 0.1850(2) 0.0256(7) Uani 1 1 d . . . . .
H25 H 0.665696 0.368124 0.247244 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7503(3) 0.4098(2) -0.1299(2) 0.0400(9) Uani 1 1 d . . . . .
H26A H 0.739986 0.402554 -0.193717 0.060 Uiso 1 1 calc R U . . .
H26B H 0.824979 0.395963 -0.109097 0.060 Uiso 1 1 calc R U . . .
H26C H 0.739596 0.458310 -0.116611 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5848(3) 0.22373(17) -0.0296(2) 0.0373(8) Uani 1 1 d . . . . .
H27A H 0.534233 0.195353 -0.066949 0.056 Uiso 1 1 calc R U . . .
H27B H 0.605437 0.199328 0.025356 0.056 Uiso 1 1 calc R U . . .
H27C H 0.650931 0.233306 -0.060731 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5209(3) 0.27951(19) 0.2589(2) 0.0366(8) Uani 1 1 d . . . . .
H28A H 0.500831 0.324334 0.281894 0.055 Uiso 1 1 calc R U . . .
H28B H 0.593722 0.266281 0.284739 0.055 Uiso 1 1 calc R U . . .
H28C H 0.466495 0.245344 0.274262 0.055 Uiso 1 1 calc R U . . .
O1 O 0.65731(18) 0.63380(11) 0.60605(14) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.52151(17) 0.71787(11) 0.51329(15) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.51394(18) 0.72007(11) 0.33696(15) 0.0325(5) Uani 1 1 d . . . . .
O4 O 0.67225(19) 0.36964(12) -0.08664(14) 0.0334(5) Uani 1 1 d . . . . .
O5 O 0.53186(19) 0.28686(11) -0.00999(15) 0.0322(5) Uani 1 1 d . . . . .
O6 O 0.52331(18) 0.28324(11) 0.16506(14) 0.0304(5) Uani 1 1 d . . . . .
C29 C 0.5693(3) 0.44581(16) 0.4689(2) 0.0292(7) Uani 1 1 d . . . . .
C30 C 0.4955(3) 0.48668(17) 0.4085(2) 0.0294(7) Uani 1 1 d . . . . .
C31 C 0.4336(3) 0.53711(17) 0.4366(2) 0.0295(7) Uani 1 1 d . . . . .
O7 O 0.62953(18) 0.40213(12) 0.44194(17) 0.0370(6) Uani 1 1 d . . . . .
F1 F 0.49411(16) 0.46993(11) 0.32428(12) 0.0390(5) Uani 1 1 d . . . . .
F2 F 0.36664(16) 0.57379(10) 0.38205(14) 0.0405(5) Uani 1 1 d . . . . .
C32 C 0.4347(3) 0.44417(18) -0.0386(2) 0.0346(8) Uani 1 1 d . . . . .
C33 C 0.4935(3) 0.51415(18) 0.0904(2) 0.0339(8) Uani 1 1 d . . . . .
C34 C 0.4344(3) 0.46154(18) 0.0559(2) 0.0349(8) Uani 1 1 d . . . . .
O8 O 0.3762(2) 0.39903(13) -0.07208(19) 0.0438(6) Uani 1 1 d . . . . .
F3 F 0.49016(17) 0.53141(12) 0.17439(13) 0.0462(5) Uani 1 1 d . . . . .
F4 F 0.37025(17) 0.42417(11) 0.10347(15) 0.0495(6) Uani 1 1 d . . . . .
C35 C 0.8132(12) 0.3094(8) 0.5403(10) 0.022(2) Uani 0.600(17) 1 d . . P A 1
C36 C 0.7946(16) 0.2968(10) 0.6279(9) 0.022(3) Uani 0.600(17) 1 d . . P A 1
C37 C 0.7345(19) 0.2388(11) 0.6547(15) 0.026(4) Uani 0.600(17) 1 d . . P A 1
C38 C 0.695(2) 0.1920(15) 0.5833(16) 0.035(5) Uani 0.600(17) 1 d . . P A 1
C39 C 0.7078(12) 0.2045(8) 0.4957(10) 0.027(3) Uani 0.600(17) 1 d . . P A 1
C40 C 0.7714(11) 0.2634(7) 0.4705(10) 0.025(2) Uani 0.600(17) 1 d . . P A 1
O9 O 0.8722(9) 0.3617(5) 0.5130(6) 0.0357(17) Uani 0.600(17) 1 d . . P A 1
O10 O 0.6324(13) 0.1443(8) 0.6105(9) 0.052(2) Uani 0.600(17) 1 d . . P A 1
F5 F 0.8370(7) 0.3411(4) 0.6834(3) 0.0389(17) Uani 0.600(17) 1 d . . P A 1
F6 F 0.7320(7) 0.2360(3) 0.7398(6) 0.0502(18) Uani 0.600(17) 1 d . . P A 1
F7 F 0.6652(8) 0.1643(4) 0.4384(6) 0.0536(19) Uani 0.600(17) 1 d . . P A 1
F8 F 0.7862(7) 0.2719(4) 0.3905(6) 0.0566(19) Uani 0.600(17) 1 d . . P A 1
C41 C 0.748(2) 0.2418(16) 0.4685(17) 0.060(7) Uani 0.400(17) 1 d . . P A 2
C42 C 0.804(3) 0.2986(16) 0.5144(18) 0.052(7) Uani 0.400(17) 1 d . . P A 2
C43 C 0.804(2) 0.3012(15) 0.6023(17) 0.028(5) Uani 0.400(17) 1 d . . P A 2
C44 C 0.752(3) 0.2504(16) 0.650(2) 0.024(4) Uani 0.400(17) 1 d . . P A 2
C45 C 0.687(3) 0.194(2) 0.607(2) 0.027(5) Uani 0.400(17) 1 d . . P A 2
C46 C 0.695(2) 0.1910(15) 0.5201(19) 0.048(6) Uani 0.400(17) 1 d . . P A 2
O11 O 0.744(2) 0.2408(19) 0.3880(12) 0.152(12) Uani 0.400(17) 1 d . . P A 2
O12 O 0.7361(17) 0.2376(13) 0.7197(13) 0.157(13) Uani 0.400(17) 1 d . . P A 2
F9 F 0.8514(13) 0.3489(10) 0.4827(16) 0.120(8) Uani 0.400(17) 1 d . . P A 2
F10 F 0.8493(14) 0.3486(8) 0.6562(19) 0.141(8) Uani 0.400(17) 1 d . . P A 2
F11 F 0.6469(17) 0.1394(11) 0.6415(15) 0.075(6) Uani 0.400(17) 1 d . . P A 2
F12 F 0.6474(17) 0.1388(11) 0.4689(18) 0.135(9) Uani 0.400(17) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.531(4) . ?
C1 C9 1.533(4) . ?
C1 C2 1.538(4) . ?
C1 C6 1.544(4) . ?
C2 C3 1.548(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C20 1.529(4) . ?
C3 C7 1.538(4) . ?
C3 C4 1.542(4) . ?
C4 C5 1.527(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.531(5) . ?
C5 C6 1.534(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.531(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(4) . ?
C8 C10 1.537(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.392(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 O1 1.373(4) . ?
C13 C14 1.389(4) . ?
C14 O2 1.384(3) . ?
C14 C15 1.398(4) . ?
C15 O3 1.361(4) . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C17 O1 1.425(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.431(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.431(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.394(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 O4 1.371(4) . ?
C22 C23 1.395(4) . ?
C23 O5 1.379(4) . ?
C23 C24 1.401(4) . ?
C24 O6 1.369(4) . ?
C24 C25 1.380(5) . ?
C25 H25 0.9500 . ?
C26 O4 1.428(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O5 1.432(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O6 1.431(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O7 1.215(4) . ?
C29 C30 1.474(5) . ?
C29 C31 1.477(5) 3_666 ?
C30 F1 1.321(4) . ?
C30 C31 1.329(5) . ?
C31 F2 1.332(4) . ?
C32 O8 1.222(4) . ?
C32 C33 1.464(5) 3_665 ?
C32 C34 1.477(5) . ?
C33 F3 1.325(4) . ?
C33 C34 1.341(5) . ?
C34 F4 1.321(4) . ?
C35 O9 1.331(16) . ?
C35 C36 1.389(11) . ?
C35 C40 1.456(12) . ?
C36 F5 1.29(2) . ?
C36 C37 1.424(14) . ?
C37 F6 1.30(2) . ?
C37 C38 1.47(3) . ?
C38 O10 1.29(3) . ?
C38 C39 1.373(15) . ?
C39 F7 1.258(18) . ?
C39 C40 1.452(11) . ?
C40 F8 1.252(17) . ?
C41 O11 1.22(3) . ?
C41 C46 1.44(3) . ?
C41 C42 1.45(3) . ?
C42 F9 1.25(3) . ?
C42 C43 1.34(2) . ?
C43 F10 1.33(3) . ?
C43 C44 1.41(2) . ?
C44 O12 1.12(4) . ?
C44 C45 1.48(5) . ?
C45 F11 1.30(5) . ?
C45 C46 1.33(3) . ?
C46 F12 1.38(3) . ?

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
C11 C1 C9 113.2(3) . . ?
C11 C1 C2 108.5(2) . . ?
C9 C1 C2 108.0(2) . . ?
C11 C1 C6 110.3(2) . . ?
C9 C1 C6 108.3(2) . . ?
C2 C1 C6 108.4(3) . . ?
C1 C2 C3 112.6(2) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C20 C3 C7 110.8(3) . . ?
C20 C3 C4 113.4(3) . . ?
C7 C3 C4 108.4(3) . . ?
C20 C3 C2 108.4(2) . . ?
C7 C3 C2 108.2(2) . . ?
C4 C3 C2 107.6(2) . . ?
C5 C4 C3 110.4(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C10 109.7(3) . . ?
C4 C5 C6 110.4(3) . . ?
C10 C5 C6 109.9(3) . . ?
C4 C5 H5 108.9 . . ?
C10 C5 H5 108.9 . . ?
C6 C5 H5 108.9 . . ?
C5 C6 C1 109.8(2) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C3 110.4(3) . . ?
C8 C7 H7A 109.6 . . ?
C3 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C3 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 110.0(3) . . ?
C7 C8 C10 109.5(3) . . ?
C9 C8 C10 109.5(3) . . ?
C7 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
C1 C9 C8 110.7(3) . . ?
C1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C5 C10 C8 108.4(3) . . ?
C5 C10 H10A 110.0 . . ?
C8 C10 H10A 110.0 . . ?
C5 C10 H10B 110.0 . . ?
C8 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 C1 122.5(3) . . ?
C16 C11 C1 118.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O1 C13 C14 114.6(3) . . ?
O1 C13 C12 124.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
O2 C14 C13 120.5(3) . . ?
O2 C14 C15 120.2(3) . . ?
C13 C14 C15 119.2(3) . . ?
O3 C15 C16 124.7(3) . . ?
O3 C15 C14 115.3(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.8(3) . . ?
C25 C20 C3 119.1(3) . . ?
C21 C20 C3 122.1(3) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
O4 C22 C21 124.4(3) . . ?
O4 C22 C23 114.9(3) . . ?
C21 C22 C23 120.7(3) . . ?
O5 C23 C22 120.8(3) . . ?
O5 C23 C24 120.3(3) . . ?
C22 C23 C24 119.0(3) . . ?
O6 C24 C25 125.2(3) . . ?
O6 C24 C23 114.9(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 O1 C17 117.7(2) . . ?
C14 O2 C18 110.5(2) . . ?
C15 O3 C19 116.3(3) . . ?
C22 O4 C26 118.0(3) . . ?
C23 O5 C27 111.1(2) . . ?
C24 O6 C28 116.1(2) . . ?
O7 C29 C30 121.8(3) . . ?
O7 C29 C31 122.8(3) . 3_666 ?
C30 C29 C31 115.4(3) . 3_666 ?
F1 C30 C31 121.7(3) . . ?
F1 C30 C29 115.9(3) . . ?
C31 C30 C29 122.4(3) . . ?
C30 C31 F2 122.3(3) . . ?
C30 C31 C29 122.2(3) . 3_666 ?
F2 C31 C29 115.5(3) . 3_666 ?
O8 C32 C33 122.0(4) . 3_665 ?
O8 C32 C34 122.0(3) . . ?
C33 C32 C34 115.9(3) 3_665 . ?
F3 C33 C34 121.4(3) . . ?
F3 C33 C32 115.9(3) . 3_665 ?
C34 C33 C32 122.7(3) . 3_665 ?
F4 C34 C33 122.1(3) . . ?
F4 C34 C32 116.6(3) . . ?
C33 C34 C32 121.3(3) . . ?
O9 C35 C36 124.2(11) . . ?
O9 C35 C40 114.6(12) . . ?
C36 C35 C40 121.1(12) . . ?
F5 C36 C35 115.0(14) . . ?
F5 C36 C37 122.5(13) . . ?
C35 C36 C37 122.5(16) . . ?
F6 C37 C36 111.5(17) . . ?
F6 C37 C38 132.9(17) . . ?
C36 C37 C38 115.4(19) . . ?
O10 C38 C39 123(2) . . ?
O10 C38 C37 112.3(18) . . ?
C39 C38 C37 124(2) . . ?
F7 C39 C38 119.5(15) . . ?
F7 C39 C40 120.8(12) . . ?
C38 C39 C40 119.7(14) . . ?
F8 C40 C39 118.5(12) . . ?
F8 C40 C35 124.0(11) . . ?
C39 C40 C35 117.5(10) . . ?
O11 C41 C46 123(3) . . ?
O11 C41 C42 119(3) . . ?
C46 C41 C42 118(2) . . ?
F9 C42 C43 113(3) . . ?
F9 C42 C41 129(2) . . ?
C43 C42 C41 119(2) . . ?
F10 C43 C42 128(2) . . ?
F10 C43 C44 111(2) . . ?
C42 C43 C44 121(3) . . ?
O12 C44 C43 140(3) . . ?
O12 C44 C45 97(3) . . ?
C43 C44 C45 123(3) . . ?
F11 C45 C46 115(3) . . ?
F11 C45 C44 129(3) . . ?
C46 C45 C44 113(3) . . ?
C45 C46 F12 122(3) . . ?
C45 C46 C41 125(3) . . ?
F12 C46 C41 113(2) . . ?

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
C11 C1 C2 C3 178.5(2) . . . . ?
C9 C1 C2 C3 -58.4(3) . . . . ?
C6 C1 C2 C3 58.7(3) . . . . ?
C1 C2 C3 C20 178.5(2) . . . . ?
C1 C2 C3 C7 58.4(3) . . . . ?
C1 C2 C3 C4 -58.5(3) . . . . ?
C20 C3 C4 C5 178.0(3) . . . . ?
C7 C3 C4 C5 -58.6(3) . . . . ?
C2 C3 C4 C5 58.1(3) . . . . ?
C3 C4 C5 C10 60.7(3) . . . . ?
C3 C4 C5 C6 -60.7(3) . . . . ?
C4 C5 C6 C1 60.1(3) . . . . ?
C10 C5 C6 C1 -61.1(3) . . . . ?
C11 C1 C6 C5 -176.5(3) . . . . ?
C9 C1 C6 C5 59.0(3) . . . . ?
C2 C1 C6 C5 -57.9(3) . . . . ?
C20 C3 C7 C8 -176.4(2) . . . . ?
C4 C3 C7 C8 58.6(3) . . . . ?
C2 C3 C7 C8 -57.8(3) . . . . ?
C3 C7 C8 C9 59.7(3) . . . . ?
C3 C7 C8 C10 -60.6(3) . . . . ?
C11 C1 C9 C8 178.3(2) . . . . ?
C2 C1 C9 C8 58.1(3) . . . . ?
C6 C1 C9 C8 -59.0(3) . . . . ?
C7 C8 C9 C1 -60.0(3) . . . . ?
C10 C8 C9 C1 60.3(3) . . . . ?
C4 C5 C10 C8 -60.8(3) . . . . ?
C6 C5 C10 C8 60.9(3) . . . . ?
C7 C8 C10 C5 60.7(3) . . . . ?
C9 C8 C10 C5 -60.0(4) . . . . ?
C9 C1 C11 C12 1.9(4) . . . . ?
C2 C1 C11 C12 121.8(3) . . . . ?
C6 C1 C11 C12 -119.6(3) . . . . ?
C9 C1 C11 C16 -178.3(3) . . . . ?
C2 C1 C11 C16 -58.4(4) . . . . ?
C6 C1 C11 C16 60.2(4) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C1 C11 C12 C13 178.3(3) . . . . ?
C11 C12 C13 O1 -179.8(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
O1 C13 C14 O2 2.0(4) . . . . ?
C12 C13 C14 O2 -178.0(3) . . . . ?
O1 C13 C14 C15 -179.1(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
O2 C14 C15 O3 -1.5(4) . . . . ?
C13 C14 C15 O3 179.7(3) . . . . ?
O2 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
O3 C15 C16 C11 179.0(3) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
C1 C11 C16 C15 -178.1(3) . . . . ?
C7 C3 C20 C25 61.4(4) . . . . ?
C4 C3 C20 C25 -176.6(3) . . . . ?
C2 C3 C20 C25 -57.1(4) . . . . ?
C7 C3 C20 C21 -118.8(3) . . . . ?
C4 C3 C20 C21 3.3(4) . . . . ?
C2 C3 C20 C21 122.7(3) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C3 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 O4 -179.5(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
O4 C22 C23 O5 -0.1(4) . . . . ?
C21 C22 C23 O5 179.8(3) . . . . ?
O4 C22 C23 C24 -180.0(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
O5 C23 C24 O6 0.2(4) . . . . ?
C22 C23 C24 O6 -179.9(3) . . . . ?
O5 C23 C24 C25 179.7(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
O6 C24 C25 C20 179.9(3) . . . . ?
C23 C24 C25 C20 0.4(5) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C3 C20 C25 C24 179.9(3) . . . . ?
C14 C13 O1 C17 -172.9(3) . . . . ?
C12 C13 O1 C17 7.2(4) . . . . ?
C13 C14 O2 C18 84.4(4) . . . . ?
C15 C14 O2 C18 -94.4(3) . . . . ?
C16 C15 O3 C19 -3.9(5) . . . . ?
C14 C15 O3 C19 175.8(3) . . . . ?
C21 C22 O4 C26 4.0(4) . . . . ?
C23 C22 O4 C26 -176.2(3) . . . . ?
C22 C23 O5 C27 85.9(4) . . . . ?
C24 C23 O5 C27 -94.2(3) . . . . ?
C25 C24 O6 C28 -1.5(4) . . . . ?
C23 C24 O6 C28 178.0(3) . . . . ?
O7 C29 C30 F1 4.1(4) . . . . ?
C31 C29 C30 F1 -177.3(3) 3_666 . . . ?
O7 C29 C30 C31 -176.2(3) . . . . ?
C31 C29 C30 C31 2.4(5) 3_666 . . . ?
F1 C30 C31 F2 0.0(5) . . . . ?
C29 C30 C31 F2 -179.7(3) . . . . ?
F1 C30 C31 C29 177.1(3) . . . 3_666 ?
C29 C30 C31 C29 -2.6(5) . . . 3_666 ?
F3 C33 C34 F4 -0.2(5) . . . . ?
C32 C33 C34 F4 179.7(3) 3_665 . . . ?
F3 C33 C34 C32 177.4(3) . . . . ?
C32 C33 C34 C32 -2.7(6) 3_665 . . . ?
O8 C32 C34 F4 2.2(5) . . . . ?
C33 C32 C34 F4 -179.8(3) 3_665 . . . ?
O8 C32 C34 C33 -175.5(3) . . . . ?
C33 C32 C34 C33 2.5(5) 3_665 . . . ?
O9 C35 C36 F5 2(2) . . . . ?
C40 C35 C36 F5 179.3(14) . . . . ?
O9 C35 C36 C37 -177.5(18) . . . . ?
C40 C35 C36 C37 0(2) . . . . ?
F5 C36 C37 F6 -2(3) . . . . ?
C35 C36 C37 F6 177.0(16) . . . . ?
F5 C36 C37 C38 -178(2) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
F6 C37 C38 O10 12(4) . . . . ?
C36 C37 C38 O10 -174(2) . . . . ?
F6 C37 C38 C39 -179(2) . . . . ?
C36 C37 C38 C39 -4(3) . . . . ?
O10 C38 C39 F7 -7(3) . . . . ?
C37 C38 C39 F7 -175(2) . . . . ?
O10 C38 C39 C40 174(2) . . . . ?
C37 C38 C39 C40 6(3) . . . . ?
F7 C39 C40 F8 -2.5(18) . . . . ?
C38 C39 C40 F8 176.5(17) . . . . ?
F7 C39 C40 C35 176.9(13) . . . . ?
C38 C39 C40 C35 -4(2) . . . . ?
O9 C35 C40 F8 -1.6(18) . . . . ?
C36 C35 C40 F8 -179.5(14) . . . . ?
O9 C35 C40 C39 179.0(12) . . . . ?
C36 C35 C40 C39 1.1(17) . . . . ?
O11 C41 C42 F9 -1(4) . . . . ?
C46 C41 C42 F9 -177(3) . . . . ?
O11 C41 C42 C43 177(2) . . . . ?
C46 C41 C42 C43 0(3) . . . . ?
F9 C42 C43 F10 -2(4) . . . . ?
C41 C42 C43 F10 -180(3) . . . . ?
F9 C42 C43 C44 178(3) . . . . ?
C41 C42 C43 C44 0(4) . . . . ?
F10 C43 C44 O12 1(6) . . . . ?
C42 C43 C44 O12 -179(4) . . . . ?
F10 C43 C44 C45 175(3) . . . . ?
C42 C43 C44 C45 -5(5) . . . . ?
O12 C44 C45 F11 -14(5) . . . . ?
C43 C44 C45 F11 170(3) . . . . ?
O12 C44 C45 C46 -175(3) . . . . ?
C43 C44 C45 C46 9(5) . . . . ?
F11 C45 C46 F12 10(5) . . . . ?
C44 C45 C46 F12 175(3) . . . . ?
F11 C45 C46 C41 -173(3) . . . . ?
C44 C45 C46 C41 -8(5) . . . . ?
O11 C41 C46 C45 -172(3) . . . . ?
C42 C41 C46 C45 4(4) . . . . ?
O11 C41 C46 F12 5(3) . . . . ?
C42 C41 C46 F12 -178(2) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2020086'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_2b                  
;
PROBLEM: Hirshfeld Test Diff for F3--C40
 14.0 s.u.
RESPONSE: This is attributed as follows. 
Both atoms are riding on a symmetry center. 
The fluoroquinone molecule including these atoms 
was finally refined as the averaged structure. 
Because of the two disordered ethoxy group, 
this refinement did not give a completly satisfactory 
convergence.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 F4 O8'
_chemical_formula_weight         732.78

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'
F F 0.0727 0.0534 '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                   11.4725(5)
_cell_length_b                   13.0256(5)
_cell_length_c                   14.4011(6)
_cell_angle_alpha                70.066(2)
_cell_angle_beta                 78.992(2)
_cell_angle_gamma                66.264(2)
_cell_volume                     1848.36(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8669
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      77.61

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            25254
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.271
_diffrn_reflns_theta_max         78.731
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7557
_reflns_number_gt                5457
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0549P)²+0.9676P] 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         7557
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.72797(17) 0.63340(16) 0.25565(14) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.72422(17) 0.51359(16) 0.32197(13) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.641680 0.509492 0.316225 0.027 Uiso 1 1 calc R U . . .
H2B H 0.792881 0.450801 0.297896 0.027 Uiso 1 1 calc R U . . .
C3 C 0.74054(17) 0.49128(16) 0.43084(14) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.86911(19) 0.50051(18) 0.43720(15) 0.0287(4) Uani 1 1 d . . . . .
H4A H 0.881730 0.487514 0.507004 0.034 Uiso 1 1 calc R U . . .
H4B H 0.940024 0.439014 0.413169 0.034 Uiso 1 1 calc R U . . .
C5 C 0.87069(19) 0.62211(18) 0.37441(15) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.953912 0.626553 0.380193 0.037 Uiso 1 1 calc R U . . .
C6 C 0.85552(18) 0.64109(18) 0.26584(14) 0.0279(4) Uani 1 1 d . . . . .
H6A H 0.927224 0.580666 0.241178 0.033 Uiso 1 1 calc R U . . .
H6B H 0.857316 0.719076 0.225458 0.033 Uiso 1 1 calc R U . . .
C7 C 0.61878(18) 0.72792(17) 0.29494(14) 0.0271(4) Uani 1 1 d . . . . .
H7A H 0.618345 0.806588 0.254392 0.032 Uiso 1 1 calc R U . . .
H7B H 0.536052 0.723982 0.289463 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6351(2) 0.70966(17) 0.40341(15) 0.0296(4) Uani 1 1 d . . . . .
H8 H 0.563871 0.772313 0.427359 0.036 Uiso 1 1 calc R U . . .
C9 C 0.63193(19) 0.58888(17) 0.46706(14) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.548781 0.585024 0.462691 0.033 Uiso 1 1 calc R U . . .
H9B H 0.641543 0.577446 0.537153 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7625(2) 0.71689(19) 0.41161(15) 0.0345(5) Uani 1 1 d . . . . .
H10A H 0.763880 0.795152 0.371670 0.041 Uiso 1 1 calc R U . . .
H10B H 0.773224 0.705750 0.481415 0.041 Uiso 1 1 calc R U . . .
C11 C 0.71522(18) 0.64103(16) 0.14968(14) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.61609(18) 0.72765(16) 0.09275(14) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.556892 0.789901 0.117188 0.031 Uiso 1 1 calc R U . . .
C13 C 0.60323(18) 0.72352(17) 0.00004(14) 0.0267(4) Uani 1 1 d . . . . .
C14 C 0.68869(19) 0.63172(17) -0.03654(14) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.78690(18) 0.54441(17) 0.02134(15) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.80228(18) 0.55147(18) 0.11199(14) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.873092 0.494483 0.148787 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4124(2) 0.89575(18) -0.02288(18) 0.0381(5) Uani 1 1 d . . . . .
H17A H 0.452650 0.945069 -0.012452 0.046 Uiso 1 1 calc R U . . .
H17B H 0.371805 0.862296 0.041057 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3142(2) 0.9681(2) -0.0988(2) 0.0512(6) Uani 1 1 d . . . . .
H18A H 0.356080 0.997340 -0.162589 0.077 Uiso 1 1 calc R U . . .
H18B H 0.250999 1.034668 -0.077514 0.077 Uiso 1 1 calc R U . . .
H18C H 0.271494 0.919577 -0.105657 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7602(8) 0.6414(5) -0.2044(6) 0.0291(17) Uani 0.66(3) 1 d . . P A 1
H19A H 0.844182 0.617624 -0.178687 0.035 Uiso 0.66(3) 1 calc R U P A 1
H19B H 0.733137 0.725281 -0.243404 0.035 Uiso 0.66(3) 1 calc R U P A 1
C20 C 0.7693(10) 0.5665(10) -0.2692(9) 0.0473(19) Uani 0.66(3) 1 d . . P A 1
H20A H 0.797026 0.483698 -0.230083 0.071 Uiso 0.66(3) 1 calc R U P A 1
H20B H 0.831199 0.577321 -0.325322 0.071 Uiso 0.66(3) 1 calc R U P A 1
H20C H 0.685509 0.590507 -0.293890 0.071 Uiso 0.66(3) 1 calc R U P A 1
C19B C 0.777(2) 0.627(2) -0.2013(13) 0.077(7) Uani 0.34(3) 1 d . . P A 2
H19C H 0.790880 0.700767 -0.215252 0.092 Uiso 0.34(3) 1 calc R U P A 2
H19D H 0.855786 0.560657 -0.175816 0.092 Uiso 0.34(3) 1 calc R U P A 2
C20B C 0.751(2) 0.618(3) -0.2873(17) 0.063(5) Uani 0.34(3) 1 d . . P A 2
H20D H 0.745358 0.541510 -0.274899 0.094 Uiso 0.34(3) 1 calc R U P A 2
H20E H 0.818911 0.627231 -0.338251 0.094 Uiso 0.34(3) 1 calc R U P A 2
H20F H 0.669279 0.680317 -0.309891 0.094 Uiso 0.34(3) 1 calc R U P A 2
C21 C 0.9476(2) 0.35188(18) 0.05016(17) 0.0362(5) Uani 1 1 d . . . . .
H21A H 0.901750 0.328502 0.114600 0.043 Uiso 1 1 calc R U . . .
H21B H 1.019216 0.369104 0.061718 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9965(3) 0.2557(2) 0.0024(2) 0.0533(7) Uani 1 1 d . . . . .
H22A H 0.924587 0.240440 -0.009720 0.080 Uiso 1 1 calc R U . . .
H22B H 1.053790 0.184358 0.046147 0.080 Uiso 1 1 calc R U . . .
H22C H 1.043088 0.279243 -0.060626 0.080 Uiso 1 1 calc R U . . .
C23 C 0.73896(17) 0.36968(16) 0.49151(14) 0.0243(4) Uani 1 1 d . . . . .
C24 C 0.69415(18) 0.30860(17) 0.45241(15) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.661784 0.344205 0.388435 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69627(18) 0.19697(17) 0.50563(15) 0.0286(4) Uani 1 1 d . . . . .
C26 C 0.74571(19) 0.14270(17) 0.59805(16) 0.0320(5) Uani 1 1 d . . . . .
C27 C 0.7888(2) 0.20388(17) 0.63823(15) 0.0311(4) Uani 1 1 d . . . . .
C28 C 0.78343(19) 0.31714(17) 0.58589(15) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.810321 0.358777 0.614920 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6002(2) 0.1865(2) 0.37669(17) 0.0388(5) Uani 1 1 d . . . . .
H29A H 0.665077 0.203439 0.324028 0.047 Uiso 1 1 calc R U . . .
H29B H 0.528264 0.261181 0.376436 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5539(3) 0.1018(2) 0.3591(2) 0.0568(7) Uani 1 1 d . . . . .
H30A H 0.519395 0.134645 0.293624 0.085 Uiso 1 1 calc R U . . .
H30B H 0.486985 0.088528 0.409946 0.085 Uiso 1 1 calc R U . . .
H30C H 0.625200 0.027089 0.362399 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6742(4) -0.0104(4) 0.6890(5) 0.0359(14) Uani 0.510(8) 1 d . . P B 1
H31A H 0.685994 -0.088528 0.685177 0.043 Uiso 0.510(8) 1 calc R U P B 1
H31B H 0.593251 0.046405 0.658829 0.043 Uiso 0.510(8) 1 calc R U P B 1
C32 C 0.6644(8) -0.0152(7) 0.7946(5) 0.056(2) Uani 0.510(8) 1 d . . P B 1
H32A H 0.745321 -0.069033 0.824336 0.083 Uiso 0.510(8) 1 calc R U P B 1
H32B H 0.595785 -0.042947 0.830093 0.083 Uiso 0.510(8) 1 calc R U P B 1
H32C H 0.645479 0.063415 0.799200 0.083 Uiso 0.510(8) 1 calc R U P B 1
C31B C 0.6758(6) 0.0090(6) 0.7448(6) 0.0432(19) Uani 0.490(8) 1 d . . P B 2
H31C H 0.609828 -0.016770 0.735122 0.052 Uiso 0.490(8) 1 calc R U P B 2
H31D H 0.632361 0.082062 0.764256 0.052 Uiso 0.490(8) 1 calc R U P B 2
C32B C 0.7598(6) -0.0840(5) 0.8238(5) 0.059(2) Uani 0.490(8) 1 d . . P B 2
H32D H 0.804957 -0.155017 0.802792 0.089 Uiso 0.490(8) 1 calc R U P B 2
H32E H 0.707609 -0.101837 0.885026 0.089 Uiso 0.490(8) 1 calc R U P B 2
H32F H 0.821824 -0.056201 0.835365 0.089 Uiso 0.490(8) 1 calc R U P B 2
C33 C 0.9081(2) 0.18567(19) 0.76684(16) 0.0352(5) Uani 1 1 d . . . . .
H33A H 0.851011 0.257053 0.785619 0.042 Uiso 1 1 calc R U . . .
H33B H 0.974134 0.205188 0.716767 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9685(3) 0.0893(2) 0.85570(19) 0.0473(6) Uani 1 1 d . . . . .
H34A H 1.021167 0.018168 0.836451 0.071 Uiso 1 1 calc R U . . .
H34B H 0.901888 0.073507 0.905680 0.071 Uiso 1 1 calc R U . . .
H34C H 1.022159 0.113020 0.883193 0.071 Uiso 1 1 calc R U . . .
O1 O 0.50636(13) 0.80347(12) -0.05957(10) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.66845(14) 0.62376(13) -0.12452(10) 0.0318(3) Uani 1 1 d . . . . .
O3 O 0.86261(13) 0.45326(12) -0.01572(10) 0.0328(3) Uani 1 1 d . . . . .
O4 O 0.65480(14) 0.13206(12) 0.47143(11) 0.0348(3) Uani 1 1 d . . . . .
O5 O 0.7777(10) 0.0230(11) 0.6330(8) 0.0250(14) Uani 0.510(8) 1 d . . P B 1
O5B O 0.7519(12) 0.0294(13) 0.6563(9) 0.038(2) Uani 0.490(8) 1 d . . P B 2
O6 O 0.83721(16) 0.14246(14) 0.72869(12) 0.0447(4) Uani 1 1 d . . . . .
C35 C 0.5071(2) 0.4875(2) 0.10342(16) 0.0360(5) Uani 1 1 d . . . . .
C36 C 0.5945(2) 0.39991(19) 0.05477(17) 0.0363(5) Uani 1 1 d . . . . .
C37 C 0.5892(2) 0.41159(19) -0.03935(17) 0.0364(5) Uani 1 1 d . . . . .
O7 O 0.51359(18) 0.47928(17) 0.18859(12) 0.0509(5) Uani 1 1 d . . . . .
F1 F 0.68104(13) 0.30763(12) 0.11154(11) 0.0520(4) Uani 1 1 d . . . . .
F2 F 0.67031(14) 0.33157(13) -0.08240(12) 0.0546(4) Uani 1 1 d . . . . .
C38 C 0.9806(3) -0.1101(2) 0.5480(3) 0.0644(9) Uani 1 1 d . . . . .
C39 C 0.9413(2) -0.0374(3) 0.4481(3) 0.0684(10) Uani 1 1 d . . . . .
C40 C 0.9582(3) 0.0607(3) 0.4041(3) 0.0627(8) Uani 1 1 d . . . . .
O8 O 0.9678(2) -0.2026(2) 0.5872(3) 0.1066(10) Uani 1 1 d . . . . .
F3 F 0.9220(2) 0.1258(2) 0.31355(18) 0.1017(7) Uani 1 1 d . . . . .
F4 F 0.88624(17) -0.0804(2) 0.4042(2) 0.1030(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.527(3) . ?
C1 C7 1.539(3) . ?
C1 C2 1.540(2) . ?
C1 C6 1.544(2) . ?
C2 C3 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C23 1.532(2) . ?
C3 C9 1.539(3) . ?
C3 C4 1.549(2) . ?
C4 C5 1.538(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.522(3) . ?
C5 C6 1.530(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.531(3) . ?
C8 C9 1.538(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.390(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 O1 1.371(2) . ?
C13 C14 1.399(3) . ?
C14 O2 1.375(2) . ?
C14 C15 1.392(3) . ?
C15 O3 1.369(2) . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 O1 1.435(3) . ?
C17 C18 1.505(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O2 1.427(8) . ?
C19 C20 1.529(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19B C20B 1.38(3) . ?
C19B O2 1.501(19) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 O3 1.434(3) . ?
C21 C22 1.494(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.388(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 O4 1.371(2) . ?
C25 C26 1.385(3) . ?
C26 O5 1.376(13) . ?
C26 C27 1.399(3) . ?
C26 O5B 1.408(15) . ?
C27 O6 1.361(2) . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C29 O4 1.437(3) . ?
C29 C30 1.510(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O5 1.436(11) . ?
C31 C32 1.486(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31B O5B 1.410(13) . ?
C31B C32B 1.493(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 O6 1.425(2) . ?
C33 C34 1.496(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O7 1.208(3) . ?
C35 C36 1.467(3) . ?
C35 C37 1.481(3) 2_665 ?
C36 C37 1.322(3) . ?
C36 F1 1.334(3) . ?
C37 F2 1.333(3) . ?
C38 O8 1.200(4) . ?
C38 C39 1.465(5) . ?
C38 C40 1.494(4) 2_756 ?
C39 C40 1.294(5) . ?
C39 F4 1.338(3) . ?
C40 F3 1.328(4) . ?

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
C11 C1 C7 113.93(15) . . ?
C11 C1 C2 106.97(14) . . ?
C7 C1 C2 107.05(15) . . ?
C11 C1 C6 111.22(15) . . ?
C7 C1 C6 108.36(15) . . ?
C2 C1 C6 109.15(15) . . ?
C3 C2 C1 113.09(14) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C23 110.04(14) . . ?
C2 C3 C9 108.08(15) . . ?
C23 C3 C9 111.47(15) . . ?
C2 C3 C4 107.74(15) . . ?
C23 C3 C4 110.90(15) . . ?
C9 C3 C4 108.49(15) . . ?
C5 C4 C3 110.48(16) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 109.74(17) . . ?
C10 C5 C4 109.75(17) . . ?
C6 C5 C4 109.79(16) . . ?
C10 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C5 C6 C1 109.89(15) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C1 110.47(16) . . ?
C8 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C7 109.49(16) . . ?
C10 C8 C9 109.83(17) . . ?
C7 C8 C9 109.66(15) . . ?
C10 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C8 C9 C3 110.02(16) . . ?
C8 C9 H9A 109.7 . . ?
C3 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 C8 109.23(15) . . ?
C5 C10 H10A 109.8 . . ?
C8 C10 H10A 109.8 . . ?
C5 C10 H10B 109.8 . . ?
C8 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C16 119.08(17) . . ?
C12 C11 C1 123.05(17) . . ?
C16 C11 C1 117.68(17) . . ?
C11 C12 C13 120.23(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
O1 C13 C12 123.94(18) . . ?
O1 C13 C14 115.40(17) . . ?
C12 C13 C14 120.61(18) . . ?
O2 C14 C15 121.07(18) . . ?
O2 C14 C13 119.79(18) . . ?
C15 C14 C13 118.91(17) . . ?
O3 C15 C16 123.60(18) . . ?
O3 C15 C14 116.19(17) . . ?
C16 C15 C14 120.20(18) . . ?
C15 C16 C11 120.84(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O1 C17 C18 107.50(19) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 107.5(5) . . ?
O2 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O2 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20B C19B O2 110.7(18) . . ?
C20B C19B H19C 109.5 . . ?
O2 C19B H19C 109.5 . . ?
C20B C19B H19D 109.5 . . ?
O2 C19B H19D 109.5 . . ?
H19C C19B H19D 108.1 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O3 C21 C22 107.29(19) . . ?
O3 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O3 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.62(17) . . ?
C28 C23 C3 120.68(16) . . ?
C24 C23 C3 120.69(17) . . ?
C25 C24 C23 121.01(18) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O4 C25 C26 115.74(17) . . ?
O4 C25 C24 123.96(18) . . ?
C26 C25 C24 120.27(17) . . ?
O5 C26 C25 116.2(5) . . ?
O5 C26 C27 122.9(5) . . ?
C25 C26 C27 119.01(18) . . ?
C25 C26 O5B 123.7(6) . . ?
C27 C26 O5B 117.3(6) . . ?
O6 C27 C28 124.84(18) . . ?
O6 C27 C26 114.51(17) . . ?
C28 C27 C26 120.63(19) . . ?
C23 C28 C27 120.37(17) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O4 C29 C30 107.24(19) . . ?
O4 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
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 . . ?
O5 C31 C32 112.9(6) . . ?
O5 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
O5 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5B C31B C32B 108.5(8) . . ?
O5B C31B H31C 110.0 . . ?
C32B C31B H31C 110.0 . . ?
O5B C31B H31D 110.0 . . ?
C32B C31B H31D 110.0 . . ?
H31C C31B H31D 108.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O6 C33 C34 106.03(17) . . ?
O6 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O6 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 O1 C17 117.46(15) . . ?
C14 O2 C19 116.1(3) . . ?
C14 O2 C19B 113.5(8) . . ?
C15 O3 C21 117.12(15) . . ?
C25 O4 C29 117.32(16) . . ?
C26 O5 C31 112.9(7) . . ?
C26 O5B C31B 122.7(8) . . ?
C27 O6 C33 119.03(16) . . ?
O7 C35 C36 123.0(2) . . ?
O7 C35 C37 122.3(2) . 2_665 ?
C36 C35 C37 114.65(18) . 2_665 ?
C37 C36 F1 121.8(2) . . ?
C37 C36 C35 122.6(2) . . ?
F1 C36 C35 115.6(2) . . ?
C36 C37 F2 121.6(2) . . ?
C36 C37 C35 122.8(2) . 2_665 ?
F2 C37 C35 115.62(19) . 2_665 ?
O8 C38 C39 123.0(3) . . ?
O8 C38 C40 122.8(4) . 2_756 ?
C39 C38 C40 114.1(3) . 2_756 ?
C40 C39 F4 121.7(4) . . ?
C40 C39 C38 123.4(3) . . ?
F4 C39 C38 114.8(3) . . ?
C39 C40 F3 122.8(3) . . ?
C39 C40 C38 122.4(3) . 2_756 ?
F3 C40 C38 114.7(3) . 2_756 ?

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
C11 C1 C2 C3 178.08(15) . . . . ?
C7 C1 C2 C3 -59.43(19) . . . . ?
C6 C1 C2 C3 57.6(2) . . . . ?
C1 C2 C3 C23 -178.67(15) . . . . ?
C1 C2 C3 C9 59.40(18) . . . . ?
C1 C2 C3 C4 -57.65(19) . . . . ?
C2 C3 C4 C5 58.4(2) . . . . ?
C23 C3 C4 C5 178.90(16) . . . . ?
C9 C3 C4 C5 -58.4(2) . . . . ?
C3 C4 C5 C10 59.7(2) . . . . ?
C3 C4 C5 C6 -61.0(2) . . . . ?
C10 C5 C6 C1 -60.9(2) . . . . ?
C4 C5 C6 C1 59.8(2) . . . . ?
C11 C1 C6 C5 -174.92(16) . . . . ?
C7 C1 C6 C5 59.1(2) . . . . ?
C2 C1 C6 C5 -57.1(2) . . . . ?
C11 C1 C7 C8 176.83(15) . . . . ?
C2 C1 C7 C8 58.79(18) . . . . ?
C6 C1 C7 C8 -58.81(19) . . . . ?
C1 C7 C8 C10 59.7(2) . . . . ?
C1 C7 C8 C9 -60.8(2) . . . . ?
C10 C8 C9 C3 -60.5(2) . . . . ?
C7 C8 C9 C3 59.9(2) . . . . ?
C2 C3 C9 C8 -57.98(19) . . . . ?
C23 C3 C9 C8 -179.04(15) . . . . ?
C4 C3 C9 C8 58.6(2) . . . . ?
C6 C5 C10 C8 60.7(2) . . . . ?
C4 C5 C10 C8 -60.0(2) . . . . ?
C7 C8 C10 C5 -59.9(2) . . . . ?
C9 C8 C10 C5 60.6(2) . . . . ?
C7 C1 C11 C12 1.9(2) . . . . ?
C2 C1 C11 C12 119.95(18) . . . . ?
C6 C1 C11 C12 -120.95(19) . . . . ?
C7 C1 C11 C16 -173.22(16) . . . . ?
C2 C1 C11 C16 -55.1(2) . . . . ?
C6 C1 C11 C16 64.0(2) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C1 C11 C12 C13 -174.02(16) . . . . ?
C11 C12 C13 O1 178.12(16) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
O1 C13 C14 O2 -2.9(2) . . . . ?
C12 C13 C14 O2 174.64(16) . . . . ?
O1 C13 C14 C15 -177.56(16) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
O2 C14 C15 O3 1.6(2) . . . . ?
C13 C14 C15 O3 176.12(16) . . . . ?
O2 C14 C15 C16 -177.14(16) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
O3 C15 C16 C11 -174.18(17) . . . . ?
C14 C15 C16 C11 4.4(3) . . . . ?
C12 C11 C16 C15 -3.6(3) . . . . ?
C1 C11 C16 C15 171.68(16) . . . . ?
C2 C3 C23 C28 163.68(17) . . . . ?
C9 C3 C23 C28 -76.4(2) . . . . ?
C4 C3 C23 C28 44.6(2) . . . . ?
C2 C3 C23 C24 -15.5(2) . . . . ?
C9 C3 C23 C24 104.4(2) . . . . ?
C4 C3 C23 C24 -134.61(18) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
C3 C23 C24 C25 177.90(17) . . . . ?
C23 C24 C25 O4 -179.49(18) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
O4 C25 C26 O5 16.1(5) . . . . ?
C24 C25 C26 O5 -162.1(5) . . . . ?
O4 C25 C26 C27 -179.41(18) . . . . ?
C24 C25 C26 C27 2.4(3) . . . . ?
O4 C25 C26 O5B -1.4(6) . . . . ?
C24 C25 C26 O5B -179.6(5) . . . . ?
O5 C26 C27 O6 -15.8(5) . . . . ?
C25 C26 C27 O6 -179.17(19) . . . . ?
O5B C26 C27 O6 2.7(5) . . . . ?
O5 C26 C27 C28 162.8(5) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
O5B C26 C27 C28 -178.7(5) . . . . ?
C24 C23 C28 C27 3.1(3) . . . . ?
C3 C23 C28 C27 -176.13(18) . . . . ?
O6 C27 C28 C23 176.26(19) . . . . ?
C26 C27 C28 C23 -2.1(3) . . . . ?
C12 C13 O1 C17 -0.7(3) . . . . ?
C14 C13 O1 C17 176.74(17) . . . . ?
C18 C17 O1 C13 -177.59(17) . . . . ?
C15 C14 O2 C19 -72.1(3) . . . . ?
C13 C14 O2 C19 113.4(3) . . . . ?
C15 C14 O2 C19B -64.2(11) . . . . ?
C13 C14 O2 C19B 121.3(11) . . . . ?
C20 C19 O2 C14 148.7(6) . . . . ?
C20B C19B O2 C14 180(2) . . . . ?
C16 C15 O3 C21 10.6(3) . . . . ?
C14 C15 O3 C21 -168.05(16) . . . . ?
C22 C21 O3 C15 167.07(17) . . . . ?
C26 C25 O4 C29 178.64(18) . . . . ?
C24 C25 O4 C29 -3.2(3) . . . . ?
C30 C29 O4 C25 -176.04(19) . . . . ?
C25 C26 O5 C31 -89.9(7) . . . . ?
C27 C26 O5 C31 106.3(8) . . . . ?
C32 C31 O5 C26 -85.0(9) . . . . ?
C25 C26 O5B C31B -110.6(10) . . . . ?
C27 C26 O5B C31B 67.5(13) . . . . ?
C32B C31B O5B C26 -130.7(11) . . . . ?
C28 C27 O6 C33 -11.8(3) . . . . ?
C26 C27 O6 C33 166.7(2) . . . . ?
C34 C33 O6 C27 -169.3(2) . . . . ?
O7 C35 C36 C37 -177.8(2) . . . . ?
C37 C35 C36 C37 1.4(3) 2_665 . . . ?
O7 C35 C36 F1 1.6(3) . . . . ?
C37 C35 C36 F1 -179.26(16) 2_665 . . . ?
F1 C36 C37 F2 -0.1(3) . . . . ?
C35 C36 C37 F2 179.29(17) . . . . ?
F1 C36 C37 C35 179.19(17) . . . 2_665 ?
C35 C36 C37 C35 -1.5(3) . . . 2_665 ?
O8 C38 C39 C40 -177.8(3) . . . . ?
C40 C38 C39 C40 0.4(4) 2_756 . . . ?
O8 C38 C39 F4 1.8(4) . . . . ?
C40 C38 C39 F4 -179.9(2) 2_756 . . . ?
F4 C39 C40 F3 0.4(4) . . . . ?
C38 C39 C40 F3 -179.9(2) . . . . ?
F4 C39 C40 C38 179.9(2) . . . 2_756 ?
C38 C39 C40 C38 -0.4(5) . . . 2_756 ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.044

