# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'M Albrecht'
_publ_contact_author_address     
;
Institut fur Organische Chemie
RWTH-Aachen
Landoltweg 1
Aachen
D-52074
GERMANY
;

_publ_contact_author_email       MARKUS.ALBRECHT@OC.RWTH-AACHEN.DE

_publ_section_title              
;
Diastereoselective formation of luminescent dinuclear
lanthanoid(III) helicates with enantiomerically pure tartaric acid
derived bis(?-diketonate) ligands
;
loop_
_publ_author_name
'M. Albrecht'
'Andrew P. Bassett'
'Sabrina Dehn'
'Roland Frohlich'
'Zoe Pikramenou'
;
S.Schmid
;
'Claudia Wickleder'
'Shuang Zhang'

data_fro3869
_database_code_depnum_ccdc_archive 'CCDC 631604'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Br2 O6'
_chemical_formula_weight         552.21

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   5.691(1)
_cell_length_b                   9.359(1)
_cell_length_c                   41.058(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2186.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2561
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11822
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.25
_reflns_number_total             5022
_reflns_number_gt                3682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0368P)^2^+1.4364P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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
C1 C 0.6888(6) 0.5255(4) -0.16939(9) 0.0335(9) Uani 1 1 d . . .
O1 O 0.6573(6) 0.4037(3) -0.15479(8) 0.0543(9) Uani 1 1 d . . .
H1 H 0.5480 0.4111 -0.1415 0.081 Uiso 1 1 calc R . .
C11 C 0.8852(7) 0.5272(4) -0.19294(9) 0.0336(9) Uani 1 1 d . . .
C12 C 0.9522(7) 0.6485(4) -0.20957(10) 0.0433(10) Uani 1 1 d . . .
H12 H 0.8744 0.7352 -0.2055 0.052 Uiso 1 1 calc R . .
C13 C 1.1315(7) 0.6446(5) -0.23214(11) 0.0465(11) Uani 1 1 d . . .
H13 H 1.1766 0.7281 -0.2432 0.056 Uiso 1 1 calc R . .
C14 C 1.2439(7) 0.5171(5) -0.23833(9) 0.0380(9) Uani 1 1 d . . .
C15 C 1.1858(8) 0.3960(5) -0.22166(12) 0.0509(12) Uani 1 1 d . . .
H15 H 1.2667 0.3100 -0.2255 0.061 Uiso 1 1 calc R . .
C16 C 1.0049(8) 0.4017(4) -0.19890(11) 0.0461(11) Uani 1 1 d . . .
H16 H 0.9635 0.3186 -0.1874 0.055 Uiso 1 1 calc R . .
Br1 Br 1.48061(8) 0.50647(6) -0.270731(12) 0.05654(15) Uani 1 1 d . . .
C2 C 0.5478(7) 0.6417(4) -0.16240(9) 0.0351(9) Uani 1 1 d . . .
H2 H 0.5755 0.7299 -0.1726 0.042 Uiso 1 1 calc R . .
C3 C 0.3632(7) 0.6276(4) -0.13997(9) 0.0357(9) Uani 1 1 d . . .
O3 O 0.3218(5) 0.5132(3) -0.12458(8) 0.0556(8) Uani 1 1 d . . .
C4 C 0.2023(7) 0.7493(4) -0.13158(9) 0.0336(9) Uani 1 1 d . . .
H4 H 0.0371 0.7163 -0.1317 0.040 Uiso 1 1 calc R . .
O4 O 0.2292(5) 0.8663(3) -0.15315(7) 0.0372(7) Uani 1 1 d . . .
C5 C 0.2615(6) 0.8174(4) -0.09823(9) 0.0303(8) Uani 1 1 d . . .
H5 H 0.4306 0.8038 -0.0935 0.036 Uiso 1 1 calc R . .
O5 O 0.2153(5) 0.9649(3) -0.10291(6) 0.0368(6) Uani 1 1 d . . .
C6 C 0.1176(6) 0.7568(4) -0.07067(9) 0.0304(8) Uani 1 1 d . . .
O6 O -0.1099(5) 0.7864(3) -0.07215(7) 0.0479(8) Uani 1 1 d . . .
C7 C 0.2102(6) 0.6745(4) -0.04693(9) 0.0304(8) Uani 1 1 d . . .
H7 H 0.3727 0.6563 -0.0468 0.036 Uiso 1 1 calc R . .
C8 C 0.0645(6) 0.6145(4) -0.02200(9) 0.0297(8) Uani 1 1 d . . .
O8 O -0.1517(4) 0.6458(3) -0.02094(7) 0.0413(7) Uani 1 1 d . . .
H8 H -0.1869 0.6940 -0.0372 0.062 Uiso 1 1 calc R . .
C81 C 0.1561(6) 0.5137(4) 0.00228(9) 0.0296(8) Uani 1 1 d . . .
C82 C 0.3727(6) 0.4470(4) -0.00101(10) 0.0338(9) Uani 1 1 d . . .
H82 H 0.4699 0.4710 -0.0187 0.041 Uiso 1 1 calc R . .
C83 C 0.4481(6) 0.3457(4) 0.02123(9) 0.0344(9) Uani 1 1 d . . .
H83 H 0.5946 0.3006 0.0187 0.041 Uiso 1 1 calc R . .
C84 C 0.3046(7) 0.3122(4) 0.04721(9) 0.0330(9) Uani 1 1 d . . .
C85 C 0.0897(7) 0.3776(4) 0.05152(9) 0.0360(9) Uani 1 1 d . . .
H85 H -0.0052 0.3546 0.0695 0.043 Uiso 1 1 calc R . .
C86 C 0.0168(6) 0.4772(4) 0.02900(9) 0.0321(8) Uani 1 1 d . . .
H86 H -0.1301 0.5216 0.0317 0.039 Uiso 1 1 calc R . .
Br2 Br 0.40733(9) 0.17058(5) 0.077002(10) 0.05216(14) Uani 1 1 d . . .
C9 C 0.1465(6) 0.9892(5) -0.13597(9) 0.0331(8) Uani 1 1 d . . .
C91 C -0.1189(7) 1.0021(6) -0.13809(11) 0.0499(11) Uani 1 1 d . . .
H91A H -0.1909 0.9166 -0.1292 0.075 Uiso 1 1 calc R . .
H91B H -0.1651 1.0131 -0.1607 0.075 Uiso 1 1 calc R . .
H91C H -0.1702 1.0847 -0.1257 0.075 Uiso 1 1 calc R . .
C92 C 0.2716(8) 1.1197(5) -0.14828(12) 0.0510(12) Uani 1 1 d . . .
H92A H 0.2184 1.2029 -0.1362 0.077 Uiso 1 1 calc R . .
H92B H 0.2376 1.1326 -0.1712 0.077 Uiso 1 1 calc R . .
H92C H 0.4396 1.1081 -0.1453 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(2) 0.033(2) 0.0266(19) 0.0018(17) -0.0036(15) 0.0027(17)
O1 0.072(2) 0.0338(17) 0.057(2) 0.0156(15) 0.0241(17) 0.0157(15)
C11 0.041(2) 0.030(2) 0.0296(19) 0.0002(16) -0.0060(17) 0.0027(18)
C12 0.049(3) 0.026(2) 0.055(3) -0.0012(19) 0.002(2) 0.0062(19)
C13 0.049(3) 0.036(2) 0.054(3) 0.007(2) 0.005(2) -0.002(2)
C14 0.037(2) 0.042(2) 0.035(2) -0.002(2) -0.0023(16) -0.003(2)
C15 0.062(3) 0.034(2) 0.057(3) 0.003(2) 0.014(2) 0.016(2)
C16 0.056(3) 0.030(2) 0.052(3) 0.007(2) 0.009(2) 0.011(2)
Br1 0.0522(3) 0.0627(3) 0.0547(3) -0.0062(3) 0.0132(2) -0.0033(3)
C2 0.047(2) 0.027(2) 0.031(2) 0.0028(16) 0.0028(17) 0.0067(17)
C3 0.045(2) 0.032(2) 0.030(2) 0.0022(17) -0.0007(17) 0.0031(18)
O3 0.073(2) 0.0360(17) 0.0575(19) 0.0106(17) 0.0214(15) 0.0057(17)
C4 0.035(2) 0.035(2) 0.031(2) 0.0008(18) 0.0013(16) 0.0029(17)
O4 0.0437(16) 0.0355(16) 0.0325(15) 0.0028(13) 0.0031(12) 0.0170(12)
C5 0.027(2) 0.032(2) 0.032(2) 0.0021(18) -0.0041(15) 0.0018(16)
O5 0.0469(15) 0.0280(16) 0.0354(15) 0.0010(12) -0.0073(12) -0.0041(12)
C6 0.032(2) 0.0275(19) 0.031(2) -0.0038(16) 0.0018(17) -0.0014(17)
O6 0.0327(16) 0.062(2) 0.0489(18) 0.0168(15) 0.0019(14) 0.0137(13)
C7 0.0244(18) 0.0296(19) 0.037(2) 0.0020(19) -0.0023(15) 0.0001(16)
C8 0.029(2) 0.0263(18) 0.034(2) -0.0052(16) 0.0021(16) -0.0022(15)
O8 0.0325(16) 0.0472(19) 0.0442(17) 0.0106(14) 0.0067(11) 0.0116(13)
C81 0.0303(19) 0.0220(19) 0.036(2) -0.0029(17) 0.0011(14) -0.0036(15)
C82 0.031(2) 0.029(2) 0.041(2) 0.0014(17) 0.0052(17) -0.0027(16)
C83 0.030(2) 0.027(2) 0.046(2) 0.0013(18) 0.0010(17) 0.0024(17)
C84 0.049(2) 0.022(2) 0.028(2) -0.0039(16) -0.0038(16) -0.0008(17)
C85 0.047(2) 0.032(2) 0.028(2) -0.0005(16) 0.0100(18) -0.0025(19)
C86 0.0319(19) 0.032(2) 0.033(2) -0.0031(17) 0.0045(15) 0.0011(17)
Br2 0.0806(3) 0.0380(2) 0.0379(2) 0.0051(2) -0.0042(2) 0.0107(2)
C9 0.035(2) 0.036(2) 0.0282(19) 0.0016(18) -0.0009(14) 0.0087(18)
C91 0.035(2) 0.058(3) 0.057(3) -0.014(3) -0.0079(19) 0.011(2)
C92 0.046(3) 0.044(3) 0.063(3) 0.017(2) 0.010(2) 0.014(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 O1 1.300(5) . ?
C1 C2 1.381(5) . ?
C1 C11 1.478(5) . ?
C11 C12 1.378(5) . ?
C11 C16 1.379(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.365(6) . ?
C14 Br1 1.896(4) . ?
C15 C16 1.391(6) . ?
C2 C3 1.403(5) . ?
C3 O3 1.266(5) . ?
C3 C4 1.502(5) . ?
C4 O4 1.416(5) . ?
C4 C5 1.547(5) . ?
O4 C9 1.429(5) . ?
C5 O5 1.418(4) . ?
C5 C6 1.507(5) . ?
O5 C9 1.431(4) . ?
C6 O6 1.326(5) . ?
C6 C7 1.350(5) . ?
C7 C8 1.432(5) . ?
C8 O8 1.266(4) . ?
C8 C81 1.468(5) . ?
C81 C82 1.388(5) . ?
C81 C86 1.396(5) . ?
C82 C83 1.384(5) . ?
C83 C84 1.380(5) . ?
C84 C85 1.379(6) . ?
C84 Br2 1.896(4) . ?
C85 C86 1.377(5) . ?
C9 C92 1.502(6) . ?
C9 C91 1.518(5) . ?

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
O1 C1 C2 121.0(3) . . ?
O1 C1 C11 114.5(3) . . ?
C2 C1 C11 124.5(4) . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 C1 122.8(4) . . ?
C16 C11 C1 118.7(4) . . ?
C11 C12 C13 121.1(4) . . ?
C14 C13 C12 119.4(4) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 Br1 118.7(3) . . ?
C13 C14 Br1 120.3(3) . . ?
C14 C15 C16 119.0(4) . . ?
C11 C16 C15 121.1(4) . . ?
C1 C2 C3 119.8(4) . . ?
O3 C3 C2 123.1(4) . . ?
O3 C3 C4 114.5(3) . . ?
C2 C3 C4 122.4(3) . . ?
O4 C4 C3 112.1(3) . . ?
O4 C4 C5 102.2(3) . . ?
C3 C4 C5 112.5(3) . . ?
C4 O4 C9 106.1(3) . . ?
O5 C5 C6 111.5(3) . . ?
O5 C5 C4 103.9(3) . . ?
C6 C5 C4 113.0(3) . . ?
C5 O5 C9 109.5(3) . . ?
O6 C6 C7 122.3(3) . . ?
O6 C6 C5 114.7(3) . . ?
C7 C6 C5 123.0(3) . . ?
C6 C7 C8 120.9(3) . . ?
O8 C8 C7 119.8(3) . . ?
O8 C8 C81 118.1(3) . . ?
C7 C8 C81 122.1(3) . . ?
C82 C81 C86 118.1(3) . . ?
C82 C81 C8 122.6(3) . . ?
C86 C81 C8 119.3(3) . . ?
C83 C82 C81 121.3(3) . . ?
C84 C83 C82 118.8(3) . . ?
C85 C84 C83 121.5(3) . . ?
C85 C84 Br2 120.1(3) . . ?
C83 C84 Br2 118.4(3) . . ?
C86 C85 C84 118.8(3) . . ?
C85 C86 C81 121.5(3) . . ?
O4 C9 O5 104.5(3) . . ?
O4 C9 C92 109.4(3) . . ?
O5 C9 C92 108.6(3) . . ?
O4 C9 C91 111.3(4) . . ?
O5 C9 C91 109.8(3) . . ?
C92 C9 C91 112.8(4) . . ?

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
O1 C1 C11 C12 -176.8(4) . . . . ?
C2 C1 C11 C12 2.4(6) . . . . ?
O1 C1 C11 C16 4.1(5) . . . . ?
C2 C1 C11 C16 -176.7(4) . . . . ?
C16 C11 C12 C13 1.3(6) . . . . ?
C1 C11 C12 C13 -177.9(4) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C12 C13 C14 Br1 176.9(3) . . . . ?
C13 C14 C15 C16 2.1(7) . . . . ?
Br1 C14 C15 C16 -177.1(4) . . . . ?
C12 C11 C16 C15 -1.4(6) . . . . ?
C1 C11 C16 C15 177.7(4) . . . . ?
C14 C15 C16 C11 -0.2(7) . . . . ?
O1 C1 C2 C3 -1.9(6) . . . . ?
C11 C1 C2 C3 178.9(4) . . . . ?
C1 C2 C3 O3 2.4(6) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
O3 C3 C4 O4 -170.0(3) . . . . ?
C2 C3 C4 O4 11.7(5) . . . . ?
O3 C3 C4 C5 75.5(5) . . . . ?
C2 C3 C4 C5 -102.9(4) . . . . ?
C3 C4 O4 C9 -157.2(3) . . . . ?
C5 C4 O4 C9 -36.4(3) . . . . ?
O4 C4 C5 O5 23.8(4) . . . . ?
C3 C4 C5 O5 144.3(3) . . . . ?
O4 C4 C5 C6 144.9(3) . . . . ?
C3 C4 C5 C6 -94.6(4) . . . . ?
C6 C5 O5 C9 -124.8(3) . . . . ?
C4 C5 O5 C9 -2.8(4) . . . . ?
O5 C5 C6 O6 49.9(4) . . . . ?
C4 C5 C6 O6 -66.7(4) . . . . ?
O5 C5 C6 C7 -132.4(4) . . . . ?
C4 C5 C6 C7 111.0(4) . . . . ?
O6 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C7 C8 -177.4(3) . . . . ?
C6 C7 C8 O8 -4.4(6) . . . . ?
C6 C7 C8 C81 174.1(3) . . . . ?
O8 C8 C81 C82 164.7(4) . . . . ?
C7 C8 C81 C82 -13.8(5) . . . . ?
O8 C8 C81 C86 -11.9(5) . . . . ?
C7 C8 C81 C86 169.6(3) . . . . ?
C86 C81 C82 C83 0.8(5) . . . . ?
C8 C81 C82 C83 -175.9(3) . . . . ?
C81 C82 C83 C84 -0.5(6) . . . . ?
C82 C83 C84 C85 -0.3(6) . . . . ?
C82 C83 C84 Br2 178.7(3) . . . . ?
C83 C84 C85 C86 0.8(6) . . . . ?
Br2 C84 C85 C86 -178.2(3) . . . . ?
C84 C85 C86 C81 -0.5(6) . . . . ?
C82 C81 C86 C85 -0.3(6) . . . . ?
C8 C81 C86 C85 176.6(3) . . . . ?
C4 O4 C9 O5 35.6(3) . . . . ?
C4 O4 C9 C92 151.8(3) . . . . ?
C4 O4 C9 C91 -82.9(4) . . . . ?
C5 O5 C9 O4 -19.3(4) . . . . ?
C5 O5 C9 C92 -136.1(3) . . . . ?
C5 O5 C9 C91 100.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.075