# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_cd213701

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 O3'
_chemical_formula_weight         342.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.754(2)
_cell_length_b                   6.0366(5)
_cell_length_c                   23.164(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.637(2)
_cell_angle_gamma                90.00
_cell_volume                     3450.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3803
_cell_measurement_theta_min      4.952
_cell_measurement_theta_max      51.126

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.21493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19832
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6780
_reflns_number_gt                4448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0912P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6780
_refine_ls_number_parameters     471
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.03323(5) 0.4178(2) 0.37824(7) 0.0603(4) Uani 1 1 d U . .
O2 O 0.09820(5) 0.5235(2) 0.34099(7) 0.0640(4) Uani 1 1 d . . .
O3 O 0.23156(6) 0.1476(2) 0.59213(6) 0.0654(4) Uani 1 1 d . . .
O4 O 0.38270(6) 1.1034(2) 0.16781(6) 0.0607(4) Uani 1 1 d . . .
O5 O 0.43968(6) 1.2176(2) 0.12042(6) 0.0603(4) Uani 1 1 d . . .
O6 O 0.26318(6) 0.7555(3) -0.08987(7) 0.0754(5) Uani 1 1 d . . .
C1 C 0.00058(7) 0.2544(3) 0.39359(9) 0.0519(5) Uani 1 1 d U . .
C2 C -0.02808(9) 0.3046(4) 0.43227(10) 0.0661(6) Uani 1 1 d . . .
H2 H -0.0250 0.4437 0.4502 0.079 Uiso 1 1 calc R . .
C3 C -0.06185(10) 0.1471(5) 0.44485(11) 0.0802(7) Uani 1 1 d . . .
H3 H -0.0810 0.1785 0.4724 0.096 Uiso 1 1 calc R . .
C4 C -0.06757(9) -0.0565(5) 0.41706(12) 0.0781(7) Uani 1 1 d . . .
H4 H -0.0908 -0.1618 0.4253 0.094 Uiso 1 1 calc R . .
C5 C -0.03857(8) -0.1032(4) 0.37683(10) 0.0638(6) Uani 1 1 d . . .
H5 H -0.0426 -0.2403 0.3578 0.077 Uiso 1 1 calc R . .
C6 C -0.00360(7) 0.0516(3) 0.36459(9) 0.0497(5) Uani 1 1 d U . .
C7 C 0.02709(7) 0.0138(3) 0.32181(9) 0.0521(5) Uani 1 1 d U . .
H7 H 0.0187 -0.1061 0.2956 0.063 Uiso 1 1 calc R . .
C8 C 0.06691(7) 0.1492(3) 0.32001(8) 0.0477(5) Uani 1 1 d U . .
C9 C 0.10140(7) 0.1315(3) 0.27917(8) 0.0506(5) Uani 1 1 d U . .
C10 C 0.09792(9) -0.0430(4) 0.23881(9) 0.0627(6) Uani 1 1 d . . .
H10 H 0.0728 -0.1553 0.2371 0.075 Uiso 1 1 calc R . .
C11 C 0.13055(10) -0.0523(5) 0.20195(10) 0.0764(7) Uani 1 1 d . . .
H11 H 0.1279 -0.1717 0.1759 0.092 Uiso 1 1 calc R . .
C12 C 0.16699(11) 0.1115(6) 0.20287(12) 0.0874(9) Uani 1 1 d . . .
H12 H 0.1886 0.1054 0.1769 0.105 Uiso 1 1 calc R . .
C13 C 0.17187(9) 0.2852(5) 0.24198(12) 0.0810(8) Uani 1 1 d . . .
H13 H 0.1970 0.3964 0.2425 0.097 Uiso 1 1 calc R . .
C14 C 0.13964(8) 0.2974(4) 0.28104(9) 0.0595(5) Uani 1 1 d U . .
C15 C 0.14608(9) 0.4835(4) 0.32457(11) 0.0703(6) Uani 1 1 d U . .
H15A H 0.1753 0.4493 0.3604 0.084 Uiso 1 1 calc R . .
H15B H 0.1559 0.6166 0.3067 0.084 Uiso 1 1 calc R . .
C16 C 0.08093(7) 0.3343(3) 0.36620(8) 0.0448(4) Uani 1 1 d . . .
C17 C 0.12183(7) 0.2697(3) 0.42538(8) 0.0416(4) Uani 1 1 d . . .
C18 C 0.14516(7) 0.0660(3) 0.43721(8) 0.0455(5) Uani 1 1 d . . .
H18 H 0.1360 -0.0430 0.4076 0.055 Uiso 1 1 calc R . .
C19 C 0.18244(7) 0.0163(3) 0.49234(8) 0.0467(5) Uani 1 1 d . . .
H19 H 0.1982 -0.1235 0.4992 0.056 Uiso 1 1 calc R . .
C20 C 0.19572(7) 0.1758(3) 0.53638(8) 0.0471(5) Uani 1 1 d . . .
C21 C 0.17140(9) 0.3823(4) 0.52531(9) 0.0603(6) Uani 1 1 d . . .
H21 H 0.1798 0.4904 0.5552 0.072 Uiso 1 1 calc R . .
C22 C 0.13525(8) 0.4280(3) 0.47084(9) 0.0561(5) Uani 1 1 d . . .
H22 H 0.1193 0.5674 0.4640 0.067 Uiso 1 1 calc R . .
C23 C 0.25550(11) -0.0610(4) 0.60665(11) 0.0883(8) Uani 1 1 d . . .
H23A H 0.2283 -0.1670 0.6086 0.132 Uiso 1 1 calc R . .
H23B H 0.2825 -0.0537 0.6450 0.132 Uiso 1 1 calc R . .
H23C H 0.2721 -0.1055 0.5763 0.132 Uiso 1 1 calc R . .
C24 C 0.36312(8) 0.9471(3) 0.19935(8) 0.0522(5) Uani 1 1 d . . .
C25 C 0.31614(9) 0.9925(4) 0.21400(10) 0.0653(6) Uani 1 1 d . . .
H25 H 0.2970 1.1225 0.2008 0.078 Uiso 1 1 calc R . .
C26 C 0.29778(9) 0.8433(5) 0.24844(10) 0.0708(7) Uani 1 1 d . . .
H26 H 0.2658 0.8724 0.2581 0.085 Uiso 1 1 calc R . .
C27 C 0.32572(9) 0.6524(5) 0.26870(10) 0.0723(7) Uani 1 1 d . . .
H27 H 0.3130 0.5535 0.2923 0.087 Uiso 1 1 calc R . .
C28 C 0.37322(9) 0.6072(4) 0.25388(9) 0.0645(6) Uani 1 1 d . . .
H28 H 0.3922 0.4775 0.2676 0.077 Uiso 1 1 calc R . .
C29 C 0.39252(7) 0.7537(3) 0.21888(8) 0.0526(5) Uani 1 1 d . . .
C30 C 0.44265(8) 0.7223(4) 0.20303(9) 0.0546(5) Uani 1 1 d . . .
H30 H 0.4667 0.6119 0.2219 0.066 Uiso 1 1 calc R . .
C31 C 0.45444(7) 0.8503(3) 0.16163(8) 0.0488(5) Uani 1 1 d . . .
C32 C 0.50345(7) 0.8355(3) 0.14136(9) 0.0505(5) Uani 1 1 d . . .
C33 C 0.54028(8) 0.6614(4) 0.15823(10) 0.0613(6) Uani 1 1 d . . .
H33 H 0.5346 0.5517 0.1839 0.074 Uiso 1 1 calc R . .
C34 C 0.58496(9) 0.6508(5) 0.13715(11) 0.0733(7) Uani 1 1 d . . .
H34 H 0.6091 0.5331 0.1483 0.088 Uiso 1 1 calc R . .
C35 C 0.59419(10) 0.8129(5) 0.09970(11) 0.0774(7) Uani 1 1 d . . .
H35 H 0.6247 0.8050 0.0859 0.093 Uiso 1 1 calc R . .
C36 C 0.55873(9) 0.9863(4) 0.08256(10) 0.0701(6) Uani 1 1 d . . .
H36 H 0.5654 1.0964 0.0575 0.084 Uiso 1 1 calc R . .
C37 C 0.51270(8) 0.9976(4) 0.10268(9) 0.0558(5) Uani 1 1 d . . .
C38 C 0.47303(9) 1.1820(4) 0.08190(10) 0.0649(6) Uani 1 1 d . . .
H38A H 0.4927 1.3172 0.0796 0.078 Uiso 1 1 calc R . .
H38B H 0.4502 1.1486 0.0417 0.078 Uiso 1 1 calc R . .
C39 C 0.41330(8) 1.0207(3) 0.12998(9) 0.0485(5) Uani 1 1 d . . .
C40 C 0.37454(7) 0.9370(3) 0.07181(8) 0.0454(4) Uani 1 1 d . . .
C41 C 0.37926(8) 0.7346(3) 0.04696(9) 0.0538(5) Uani 1 1 d . . .
H41 H 0.4072 0.6402 0.0668 0.065 Uiso 1 1 calc R . .
C42 C 0.34324(8) 0.6669(4) -0.00728(9) 0.0571(5) Uani 1 1 d . . .
H42 H 0.3474 0.5293 -0.0235 0.069 Uiso 1 1 calc R . .
C43 C 0.30151(7) 0.8045(4) -0.03670(9) 0.0533(5) Uani 1 1 d . . .
C44 C 0.29568(8) 1.0056(4) -0.01172(10) 0.0633(6) Uani 1 1 d . . .
H44 H 0.2669 1.0974 -0.0309 0.076 Uiso 1 1 calc R . .
C45 C 0.33150(8) 1.0726(3) 0.04092(10) 0.0597(6) Uani 1 1 d . . .
H45 H 0.3273 1.2110 0.0566 0.072 Uiso 1 1 calc R . .
C46 C 0.26328(10) 0.5438(5) -0.11450(10) 0.0787(7) Uani 1 1 d . . .
H46A H 0.2962 0.5226 -0.1254 0.118 Uiso 1 1 calc R . .
H46B H 0.2328 0.5293 -0.1497 0.118 Uiso 1 1 calc R . .
H46C H 0.2609 0.4344 -0.0853 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.406(2) . ?
O1 C16 1.428(2) . ?
O2 C16 1.411(2) . ?
O2 C15 1.411(3) . ?
O3 C20 1.366(2) . ?
O3 C23 1.401(3) . ?
O4 C24 1.374(2) . ?
O4 C39 1.426(2) . ?
O5 C39 1.417(2) . ?
O5 C38 1.421(2) . ?
O6 C43 1.372(2) . ?
O6 C46 1.400(3) . ?
C1 C2 1.348(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.452(3) . ?
C7 C8 1.321(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.475(3) . ?
C8 C16 1.517(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.360(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.487(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.521(2) . ?
C17 C18 1.361(2) . ?
C17 C22 1.390(3) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C21 C22 1.365(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.374(3) . ?
C24 C29 1.395(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.452(3) . ?
C30 C31 1.332(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.470(3) . ?
C31 C39 1.508(3) . ?
C32 C37 1.393(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.374(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.494(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.516(3) . ?
C40 C41 1.371(3) . ?
C40 C45 1.399(3) . ?
C41 C42 1.393(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(3) . ?
C44 C45 1.363(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C16 114.32(14) . . ?
C16 O2 C15 112.09(15) . . ?
C20 O3 C23 118.08(16) . . ?
C24 O4 C39 115.96(15) . . ?
C39 O5 C38 111.96(15) . . ?
C43 O6 C46 118.53(18) . . ?
C2 C1 C6 122.6(2) . . ?
C2 C1 O1 119.42(19) . . ?
C6 C1 O1 117.79(18) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.55(19) . . ?
C5 C6 C7 123.21(19) . . ?
C1 C6 C7 119.20(18) . . ?
C8 C7 C6 120.23(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 126.18(19) . . ?
C7 C8 C16 117.62(18) . . ?
C9 C8 C16 116.12(17) . . ?
C10 C9 C14 118.17(19) . . ?
C10 C9 C8 123.37(19) . . ?
C14 C9 C8 118.46(19) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 C15 120.6(2) . . ?
C9 C14 C15 120.2(2) . . ?
O2 C15 C14 112.06(18) . . ?
O2 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
O2 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O2 C16 O1 100.70(14) . . ?
O2 C16 C8 110.10(16) . . ?
O1 C16 C8 110.70(14) . . ?
O2 C16 C17 111.19(14) . . ?
O1 C16 C17 109.09(15) . . ?
C8 C16 C17 114.23(15) . . ?
C18 C17 C22 117.95(17) . . ?
C18 C17 C16 124.38(16) . . ?
C22 C17 C16 117.65(16) . . ?
C17 C18 C19 121.84(17) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.33(17) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O3 C20 C19 124.93(18) . . ?
O3 C20 C21 115.72(17) . . ?
C19 C20 C21 119.36(17) . . ?
C22 C21 C20 120.35(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 121.15(19) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C25 118.51(19) . . ?
O4 C24 C29 119.95(18) . . ?
C25 C24 C29 121.4(2) . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 118.16(19) . . ?
C28 C29 C30 123.97(19) . . ?
C24 C29 C30 117.83(19) . . ?
C31 C30 C29 120.57(18) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 126.04(18) . . ?
C30 C31 C39 118.18(18) . . ?
C32 C31 C39 115.73(17) . . ?
C37 C32 C33 118.81(19) . . ?
C37 C32 C31 118.92(18) . . ?
C33 C32 C31 122.24(19) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.9(2) . . ?
C32 C37 C38 120.23(19) . . ?
C36 C37 C38 119.8(2) . . ?
O5 C38 C37 113.01(18) . . ?
O5 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
O5 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O5 C39 O4 100.15(14) . . ?
O5 C39 C31 110.28(15) . . ?
O4 C39 C31 112.03(15) . . ?
O5 C39 C40 111.34(15) . . ?
O4 C39 C40 108.89(15) . . ?
C31 C39 C40 113.39(15) . . ?
C41 C40 C45 117.35(18) . . ?
C41 C40 C39 123.74(16) . . ?
C45 C40 C39 118.91(17) . . ?
C40 C41 C42 121.62(18) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.62(19) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 O6 115.58(18) . . ?
C44 C43 C42 119.35(18) . . ?
O6 C43 C42 125.0(2) . . ?
C45 C44 C43 120.83(18) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C40 121.2(2) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 O1 C1 C2 147.90(17) . . . . ?
C16 O1 C1 C6 -36.6(2) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
O1 C1 C2 C3 176.97(18) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C7 -178.7(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
O1 C1 C6 C5 -175.75(16) . . . . ?
C2 C1 C6 C7 177.62(18) . . . . ?
O1 C1 C6 C7 2.3(3) . . . . ?
C5 C6 C7 C8 -167.57(18) . . . . ?
C1 C6 C7 C8 14.5(3) . . . . ?
C6 C7 C8 C9 179.97(16) . . . . ?
C6 C7 C8 C16 3.4(3) . . . . ?
C7 C8 C9 C10 -3.9(3) . . . . ?
C16 C8 C9 C10 172.64(17) . . . . ?
C7 C8 C9 C14 176.23(18) . . . . ?
C16 C8 C9 C14 -7.2(2) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
C8 C9 C10 C11 179.92(18) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C12 C13 C14 C15 178.4(2) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C8 C9 C14 C13 -178.85(17) . . . . ?
C10 C9 C14 C15 -178.17(18) . . . . ?
C8 C9 C14 C15 1.7(3) . . . . ?
C16 O2 C15 C14 57.7(2) . . . . ?
C13 C14 C15 O2 154.72(18) . . . . ?
C9 C14 C15 O2 -25.8(3) . . . . ?
C15 O2 C16 O1 -179.87(15) . . . . ?
C15 O2 C16 C8 -62.99(19) . . . . ?
C15 O2 C16 C17 64.6(2) . . . . ?
C1 O1 C16 O2 168.63(14) . . . . ?
C1 O1 C16 C8 52.2(2) . . . . ?
C1 O1 C16 C17 -74.33(18) . . . . ?
C7 C8 C16 O2 -146.47(16) . . . . ?
C9 C8 C16 O2 36.6(2) . . . . ?
C7 C8 C16 O1 -36.0(2) . . . . ?
C9 C8 C16 O1 147.11(15) . . . . ?
C7 C8 C16 C17 87.6(2) . . . . ?
C9 C8 C16 C17 -89.29(19) . . . . ?
O2 C16 C17 C18 -124.58(19) . . . . ?
O1 C16 C17 C18 125.24(18) . . . . ?
C8 C16 C17 C18 0.8(3) . . . . ?
O2 C16 C17 C22 57.0(2) . . . . ?
O1 C16 C17 C22 -53.2(2) . . . . ?
C8 C16 C17 C22 -177.67(17) . . . . ?
C22 C17 C18 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 179.99(17) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C23 O3 C20 C19 -2.2(3) . . . . ?
C23 O3 C20 C21 177.2(2) . . . . ?
C18 C19 C20 O3 179.98(17) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
O3 C20 C21 C22 179.53(18) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 1.1(3) . . . . ?
C16 C17 C22 C21 179.67(18) . . . . ?
C39 O4 C24 C25 -151.29(17) . . . . ?
C39 O4 C24 C29 32.6(2) . . . . ?
O4 C24 C25 C26 -176.35(18) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?
C27 C28 C29 C30 177.95(18) . . . . ?
O4 C24 C29 C28 175.83(17) . . . . ?
C25 C24 C29 C28 -0.2(3) . . . . ?
O4 C24 C29 C30 -2.0(3) . . . . ?
C25 C24 C29 C30 -178.00(17) . . . . ?
C28 C29 C30 C31 169.25(19) . . . . ?
C24 C29 C30 C31 -13.1(3) . . . . ?
C29 C30 C31 C32 -179.78(17) . . . . ?
C29 C30 C31 C39 -2.7(3) . . . . ?
C30 C31 C32 C37 -172.76(19) . . . . ?
C39 C31 C32 C37 10.1(2) . . . . ?
C30 C31 C32 C33 9.0(3) . . . . ?
C39 C31 C32 C33 -168.15(17) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
C31 C32 C33 C34 178.43(18) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C33 C32 C37 C36 -1.3(3) . . . . ?
C31 C32 C37 C36 -179.60(17) . . . . ?
C33 C32 C37 C38 177.76(18) . . . . ?
C31 C32 C37 C38 -0.5(3) . . . . ?
C35 C36 C37 C32 1.6(3) . . . . ?
C35 C36 C37 C38 -177.5(2) . . . . ?
C39 O5 C38 C37 -53.6(2) . . . . ?
C32 C37 C38 O5 21.5(3) . . . . ?
C36 C37 C38 O5 -159.44(17) . . . . ?
C38 O5 C39 O4 -178.78(14) . . . . ?
C38 O5 C39 C31 63.0(2) . . . . ?
C38 O5 C39 C40 -63.75(19) . . . . ?
C24 O4 C39 O5 -163.05(14) . . . . ?
C24 O4 C39 C31 -46.2(2) . . . . ?
C24 O4 C39 C40 80.08(19) . . . . ?
C30 C31 C39 O5 142.16(17) . . . . ?
C32 C31 C39 O5 -40.4(2) . . . . ?
C30 C31 C39 O4 31.5(2) . . . . ?
C32 C31 C39 O4 -151.06(15) . . . . ?
C30 C31 C39 C40 -92.2(2) . . . . ?
C32 C31 C39 C40 85.2(2) . . . . ?
O5 C39 C40 C41 119.0(2) . . . . ?
O4 C39 C40 C41 -131.49(19) . . . . ?
C31 C39 C40 C41 -6.0(3) . . . . ?
O5 C39 C40 C45 -60.5(2) . . . . ?
O4 C39 C40 C45 49.0(2) . . . . ?
C31 C39 C40 C45 174.43(18) . . . . ?
C45 C40 C41 C42 0.9(3) . . . . ?
C39 C40 C41 C42 -178.65(18) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C46 O6 C43 C44 -173.3(2) . . . . ?
C46 O6 C43 C42 5.2(3) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C41 C42 C43 O6 -179.20(19) . . . . ?
O6 C43 C44 C45 -179.67(19) . . . . ?
C42 C43 C44 C45 1.7(3) . . . . ?
C43 C44 C45 C40 -1.4(3) . . . . ?
C41 C40 C45 C44 0.1(3) . . . . ?
C39 C40 C45 C44 179.67(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 997620'
