# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Peter Roesky'
_publ_contact_author_address     
;
Institut fur Chemie
FU Beroin
Fabechstr. 34-36
Berlin
14195
GERMANY
;

_publ_contact_author_phone       +49/(0)3083854004
_publ_contact_author_fax         +49/(0)3083852440

_publ_contact_author_email       ROESKY@CHEMIE.FU-BERLIN.DE

_publ_section_title              
;
A pentanuclear yttrium hydroxo cluster as oxidation
catalyst.  Calaytic Oxidation of Aldehydes by air.
;
loop_
_publ_author_name
'Peter Roesky'
'Graciela Canseco-Melchor'
'Agustino Zulys'

data_grace2c
_database_code_depnum_ccdc_archive 'CCDC 224900'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H115 O25 Y5'
_chemical_formula_weight         2761.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   19.466(4)
_cell_length_b                   19.466(4)
_cell_length_c                   18.530(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7021(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2819
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  Stoe-IPDS
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30524
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.92
_reflns_number_total             6832
_reflns_number_gt                3378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?

_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^)+(0.1130P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6832
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_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
C1 C 0.1652(3) -0.0109(3) 0.6107(4) 0.0644(17) Uani 1 1 d . . .
C2 C 0.1240(4) -0.0357(4) 0.6659(5) 0.081(2) Uani 1 1 d . . .
H2 H 0.1044 -0.0789 0.6594 0.097 Uiso 1 1 calc R . .
C3 C 0.1094(3) -0.0015(3) 0.7301(4) 0.0695(19) Uani 1 1 d . . .
C4 C 0.1752(3) -0.0509(3) 0.5417(4) 0.0704(19) Uani 1 1 d . . .
C5 C 0.2130(4) -0.0217(4) 0.4862(5) 0.083(2) Uani 1 1 d . . .
H5 H 0.2303 0.0225 0.4918 0.099 Uiso 1 1 calc R . .
C6 C 0.2253(5) -0.0566(5) 0.4236(5) 0.098(3) Uani 1 1 d . . .
H6 H 0.2507 -0.0361 0.3870 0.118 Uiso 1 1 calc R . .
C7 C 0.1998(5) -0.1227(5) 0.4147(6) 0.107(3) Uani 1 1 d . . .
H7 H 0.2083 -0.1467 0.3723 0.129 Uiso 1 1 calc R . .
C8 C 0.1626(5) -0.1519(5) 0.4684(6) 0.108(3) Uani 1 1 d . . .
H8 H 0.1455 -0.1962 0.4626 0.130 Uiso 1 1 calc R . .
C9 C 0.1498(4) -0.1170(4) 0.5305(5) 0.094(2) Uani 1 1 d . . .
H9 H 0.1236 -0.1377 0.5663 0.113 Uiso 1 1 calc R . .
C10 C 0.0575(4) -0.0287(4) 0.7825(5) 0.092(3) Uani 1 1 d . . .
C11 C 0.0391(6) -0.0982(6) 0.7811(7) 0.136(4) Uiso 1 1 d . . .
H11 H 0.0608 -0.1287 0.7499 0.163 Uiso 1 1 calc R . .
C12 C -0.0139(8) -0.1212(8) 0.8288(8) 0.170(5) Uiso 1 1 d . . .
H12 H -0.0283 -0.1667 0.8284 0.204 Uiso 1 1 calc R . .
C13 C -0.0419(8) -0.0764(8) 0.8731(8) 0.168(5) Uiso 1 1 d . . .
H13 H -0.0775 -0.0919 0.9024 0.202 Uiso 1 1 calc R . .
C14 C -0.0229(7) -0.0085(7) 0.8796(7) 0.152(4) Uiso 1 1 d . . .
H14 H -0.0414 0.0205 0.9144 0.183 Uiso 1 1 calc R . .
C15 C 0.0272(5) 0.0137(5) 0.8291(6) 0.106(3) Uiso 1 1 d . . .
H15 H 0.0393 0.0599 0.8285 0.128 Uiso 1 1 calc R . .
C16 C 0.3475(3) 0.0771(3) 0.5999(4) 0.0571(15) Uani 1 1 d . . .
C17 C 0.3569(3) 0.0153(3) 0.6331(4) 0.0684(18) Uani 1 1 d . . .
H17 H 0.3833 -0.0174 0.6092 0.082 Uiso 1 1 calc R . .
C18 C 0.3292(3) -0.0028(3) 0.7020(4) 0.0649(17) Uani 1 1 d . . .
C19 C 0.3687(3) 0.0859(3) 0.5227(4) 0.0636(16) Uani 1 1 d . . .
C20 C 0.3429(4) 0.1408(4) 0.4842(4) 0.082(2) Uani 1 1 d . . .
H20 H 0.3152 0.1730 0.5072 0.098 Uiso 1 1 calc R . .
C21 C 0.3581(5) 0.1482(5) 0.4111(5) 0.105(3) Uani 1 1 d . . .
H21 H 0.3396 0.1848 0.3854 0.126 Uiso 1 1 calc R . .
C22 C 0.3996(5) 0.1024(6) 0.3772(5) 0.107(3) Uani 1 1 d . . .
H22 H 0.4093 0.1073 0.3283 0.128 Uiso 1 1 calc R . .
C23 C 0.4268(5) 0.0493(5) 0.4151(6) 0.109(3) Uani 1 1 d . . .
H23 H 0.4557 0.0181 0.3923 0.130 Uiso 1 1 calc R . .
C24 C 0.4120(4) 0.0415(4) 0.4868(5) 0.085(2) Uani 1 1 d . . .
H24 H 0.4317 0.0053 0.5121 0.103 Uiso 1 1 calc R . .
C25 C 0.3518(4) -0.0688(4) 0.7361(5) 0.086(2) Uani 1 1 d . . .
C26 C 0.4158(5) -0.0967(5) 0.7242(5) 0.104(3) Uiso 1 1 d . . .
H26 H 0.4456 -0.0754 0.6920 0.125 Uiso 1 1 calc R . .
C27 C 0.4367(7) -0.1572(6) 0.7601(7) 0.137(4) Uiso 1 1 d . . .
H27 H 0.4812 -0.1743 0.7561 0.164 Uiso 1 1 calc R . .
C28 C 0.3909(8) -0.1871(8) 0.7983(8) 0.166(5) Uiso 1 1 d . . .
H28 H 0.4037 -0.2295 0.8170 0.200 Uiso 1 1 calc R . .
C29 C 0.3249(9) -0.1659(9) 0.8162(10) 0.198(6) Uiso 1 1 d . . .
H29 H 0.2952 -0.1905 0.8457 0.238 Uiso 1 1 calc R . .
C30 C 0.3081(6) -0.1000(6) 0.7826(6) 0.131(4) Uiso 1 1 d . . .
H30 H 0.2664 -0.0791 0.7933 0.157 Uiso 1 1 calc R . .
C31 C 0.1461(8) 0.3834(8) 0.9500(9) 0.078(4) Uiso 0.50 1 d P . .
C32A C 0.3171(7) 0.3816(7) 0.9405(8) 0.068(3) Uiso 0.50 1 d P A 1
C33A C 0.3090(4) 0.4578(5) 0.9520(6) 0.108(8) Uiso 0.50 1 d PG A 1
C34A C 0.3586(4) 0.5070(7) 0.9676(9) 0.129(7) Uiso 0.50 1 d PG A 1
H34A H 0.4049 0.4952 0.9669 0.155 Uiso 0.50 1 calc PR A 1
C35A C 0.3391(7) 0.5739(6) 0.9841(7) 0.145(8) Uiso 0.50 1 d PG A 1
H35A H 0.3723 0.6068 0.9945 0.174 Uiso 0.50 1 calc PR A 1
C36A C 0.2699(7) 0.5915(4) 0.9851(8) 0.153(9) Uiso 0.50 1 d PG A 1
H36A H 0.2568 0.6363 0.9961 0.184 Uiso 0.50 1 calc PR A 1
C37A C 0.2203(5) 0.5424(4) 0.9696(8) 0.145(8) Uiso 0.50 1 d PG A 1
H37A H 0.1740 0.5542 0.9702 0.173 Uiso 0.50 1 calc PR A 1
C38A C 0.2398(4) 0.4755(4) 0.9530(4) 0.055(3) Uiso 0.50 1 d PG A 1
H38A H 0.2066 0.4426 0.9427 0.066 Uiso 0.50 1 calc PR A 1
C32B C 0.2158(5) 0.3967(4) 0.9421(6) 0.063(3) Uiso 0.50 1 d PG A 2
C33B C 0.2449(2) 0.45962(11) 0.98026(14) 0.136(8) Uiso 0.50 1 d PG A 2
C34B C 0.3092(2) 0.47426(11) 0.95159(14) 0.140(11) Uiso 0.50 1 d PG A 2
H34B H 0.3349 0.4396 0.9300 0.167 Uiso 0.50 1 calc PR A 2
C35B C 0.3352(2) 0.54067(12) 0.95526(17) 0.162(10) Uiso 0.50 1 d PG A 2
H35B H 0.3783 0.5505 0.9361 0.194 Uiso 0.50 1 calc PR A 2
C36B C 0.2969(3) 0.59245(12) 0.98759(19) 0.111(6) Uiso 0.50 1 d PG A 2
H36B H 0.3143 0.6369 0.9900 0.133 Uiso 0.50 1 calc PR A 2
C37B C 0.2325(3) 0.57781(12) 1.01626(19) 0.122(7) Uiso 0.50 1 d PG A 2
H37B H 0.2069 0.6125 1.0379 0.147 Uiso 0.50 1 calc PR A 2
C38B C 0.2065(2) 0.51140(13) 1.01260(17) 0.109(6) Uiso 0.50 1 d PG A 2
H38B H 0.1635 0.5016 1.0318 0.131 Uiso 0.50 1 calc PR A 2
O1 O 0.19456(7) 0.04683(4) 0.61280(5) 0.0646(11) Uani 1 1 d G . .
O2 O 0.13472(8) 0.05668(7) 0.74725(8) 0.0680(12) Uani 1 1 d G . .
O3 O 0.31817(6) 0.13039(8) 0.63036(8) 0.0546(10) Uani 1 1 d G . .
O4 O 0.28572(9) 0.03145(5) 0.73644(9) 0.0647(11) Uani 1 1 d G . .
O5 O 0.26293(15) 0.35128(9) 0.92119(9) 0.0720(12) Uani 1 1 d G . .
O6 O 0.25000(11) 0.25000(4) 0.67180(5) 0.0528(18) Uani 1 4 d SG . .
O7 O 0.30253(5) 0.16543(6) 0.78089(7) 0.0521(9) Uani 1 1 d G . .
Y1 Y 0.21864(3) 0.12476(2) 0.70093(3) 0.05200(19) Uani 1 1 d G A .
Y2 Y 0.25000(10) 0.25000(6) 0.85711(5) 0.0530(3) Uani 1 4 d SG . .

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 0.059(4) 0.047(3) 0.087(5) -0.007(3) -0.018(3) -0.003(3)
C2 0.089(5) 0.055(4) 0.098(6) 0.001(4) -0.009(5) -0.017(3)
C3 0.059(4) 0.059(4) 0.091(6) 0.015(4) -0.005(4) -0.009(3)
C4 0.062(4) 0.054(4) 0.095(6) -0.010(4) -0.021(4) 0.000(3)
C5 0.091(5) 0.067(4) 0.091(6) -0.012(4) -0.013(5) -0.002(4)
C6 0.117(7) 0.094(6) 0.084(6) -0.012(5) -0.012(5) -0.002(5)
C7 0.125(8) 0.097(7) 0.099(8) -0.033(6) -0.023(6) 0.018(6)
C8 0.119(7) 0.080(6) 0.125(9) -0.041(6) -0.017(6) -0.009(5)
C9 0.097(6) 0.067(4) 0.117(7) -0.017(5) -0.009(5) -0.015(4)
C10 0.092(5) 0.077(5) 0.109(7) 0.019(5) -0.008(5) -0.031(4)
C16 0.045(3) 0.053(3) 0.074(5) -0.014(3) -0.002(3) 0.006(2)
C17 0.068(4) 0.054(4) 0.084(5) -0.008(3) 0.003(4) 0.010(3)
C18 0.066(4) 0.049(3) 0.080(5) -0.005(3) -0.015(4) 0.007(3)
C19 0.063(4) 0.061(4) 0.067(5) -0.005(3) 0.001(3) -0.001(3)
C20 0.086(5) 0.091(5) 0.068(5) -0.010(4) 0.006(4) 0.016(4)
C21 0.107(7) 0.120(7) 0.087(7) 0.018(6) -0.002(5) 0.010(5)
C22 0.118(7) 0.127(8) 0.075(6) -0.021(6) 0.027(5) -0.003(6)
C23 0.133(8) 0.094(6) 0.098(8) -0.024(6) 0.034(6) 0.004(6)
C24 0.097(6) 0.072(4) 0.087(6) -0.014(4) 0.024(5) 0.004(4)
C25 0.102(6) 0.071(4) 0.084(6) 0.005(4) 0.004(5) 0.021(4)
O1 0.064(2) 0.051(2) 0.079(3) -0.010(2) -0.009(2) -0.0072(19)
O2 0.067(3) 0.059(2) 0.078(3) 0.006(2) 0.002(2) -0.013(2)
O3 0.052(2) 0.049(2) 0.063(3) -0.0049(19) 0.0047(19) 0.0001(17)
O4 0.072(3) 0.048(2) 0.074(3) 0.001(2) 0.002(2) 0.008(2)
O5 0.066(3) 0.072(3) 0.078(3) -0.021(2) 0.001(2) -0.003(2)
O6 0.050(3) 0.050(3) 0.059(5) 0.000 0.000 0.000
O7 0.049(2) 0.049(2) 0.058(2) 0.0025(18) -0.0002(18) -0.0010(16)
Y1 0.0473(3) 0.0446(3) 0.0641(4) -0.0018(3) -0.0001(3) -0.0011(2)
Y2 0.0511(4) 0.0511(4) 0.0569(8) 0.000 0.000 0.000

_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 1.262(6) . ?
C1 C2 1.386(10) . ?
C1 C4 1.511(10) . ?
C2 C3 1.394(11) . ?
C3 O2 1.276(7) . ?
C3 C10 1.497(10) . ?
C4 C5 1.385(11) . ?
C4 C9 1.394(9) . ?
C5 C6 1.365(11) . ?
C6 C7 1.388(12) . ?
C7 C8 1.356(13) . ?
C8 C9 1.359(12) . ?
C10 C15 1.333(12) . ?
C10 C11 1.399(13) . ?
C11 C12 1.430(17) . ?
C12 C13 1.316(18) . ?
C13 C14 1.378(17) . ?
C14 C15 1.418(15) . ?
C16 O3 1.311(6) . ?
C16 C17 1.363(9) . ?
C16 C19 1.499(9) . ?
C17 C18 1.432(10) . ?
C18 O4 1.251(7) . ?
C18 C25 1.497(9) . ?
C19 C24 1.377(9) . ?
C19 C20 1.379(10) . ?
C20 C21 1.395(11) . ?
C21 C22 1.357(12) . ?
C22 C23 1.357(13) . ?
C23 C24 1.367(12) . ?
C25 C30 1.354(13) . ?
C25 C26 1.377(11) . ?
C26 C27 1.413(14) . ?
C27 C28 1.280(16) . ?
C28 C29 1.389(19) . ?
C29 C30 1.463(19) . ?
C31 C32B 1.389(17) . ?
C31 C32A 1.411(19) 2 ?
C32A O5 1.260(14) . ?
C32A C31 1.411(19) 4 ?
C32A C33A 1.508(16) . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C32B O5 1.331(11) . ?
C32B C33B 1.523(8) . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C36B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
O1 Y1 2.2777 . ?
O2 Y1 2.2720 . ?
O3 Y1 2.3402 . ?
O3 Y1 2.428(3) 2 ?
O4 Y1 2.3318 . ?
O5 Y2 2.3151 . ?
O6 Y1 2.5705 2 ?
O6 Y1 2.5705 . ?
O6 Y1 2.5705 3 ?
O6 Y1 2.5705 4 ?
O7 Y1 2.296(2) 2 ?
O7 Y1 2.3428 . ?
O7 Y2 2.3979 . ?
Y1 O7 2.2959(14) 4 ?
Y1 O3 2.4280(14) 4 ?
Y1 Y1 3.554(3) 2 ?
Y1 Y1 3.554(3) 4 ?
Y1 Y2 3.8328 . ?
Y2 O5 2.315(3) 2 ?
Y2 O5 2.315(3) 3 ?
Y2 O5 2.315(3) 4 ?
Y2 O7 2.398(2) 3 ?
Y2 O7 2.3979(13) 4 ?
Y2 O7 2.3979(15) 2 ?
Y2 Y1 3.8328 4 ?
Y2 Y1 3.8328 3 ?
Y2 Y1 3.8328 2 ?

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 123.4(6) . . ?
O1 C1 C4 115.2(6) . . ?
C2 C1 C4 121.3(6) . . ?
C1 C2 C3 125.6(6) . . ?
O2 C3 C2 123.9(6) . . ?
O2 C3 C10 114.5(7) . . ?
C2 C3 C10 121.5(6) . . ?
C5 C4 C9 117.1(8) . . ?
C5 C4 C1 119.1(6) . . ?
C9 C4 C1 123.7(8) . . ?
C6 C5 C4 121.3(8) . . ?
C5 C6 C7 119.9(10) . . ?
C8 C7 C6 119.5(9) . . ?
C7 C8 C9 120.6(9) . . ?
C8 C9 C4 121.5(9) . . ?
C15 C10 C11 119.8(9) . . ?
C15 C10 C3 120.0(8) . . ?
C11 C10 C3 120.2(9) . . ?
C10 C11 C12 118.4(13) . . ?
C13 C12 C11 118.5(16) . . ?
C12 C13 C14 125.3(17) . . ?
C13 C14 C15 114.8(13) . . ?
C10 C15 C14 122.9(11) . . ?
O3 C16 C17 124.2(6) . . ?
O3 C16 C19 116.2(5) . . ?
C17 C16 C19 119.6(6) . . ?
C16 C17 C18 124.7(6) . . ?
O4 C18 C17 125.3(5) . . ?
O4 C18 C25 116.2(6) . . ?
C17 C18 C25 118.5(6) . . ?
C24 C19 C20 117.4(7) . . ?
C24 C19 C16 123.9(6) . . ?
C20 C19 C16 118.7(6) . . ?
C19 C20 C21 120.3(7) . . ?
C22 C21 C20 120.5(9) . . ?
C23 C22 C21 119.5(9) . . ?
C22 C23 C24 120.4(8) . . ?
C23 C24 C19 121.9(8) . . ?
C30 C25 C26 119.5(9) . . ?
C30 C25 C18 118.0(8) . . ?
C26 C25 C18 122.5(8) . . ?
C25 C26 C27 121.0(10) . . ?
C28 C27 C26 116.0(13) . . ?
C27 C28 C29 129.9(17) . . ?
C28 C29 C30 111.5(16) . . ?
C25 C30 C29 121.6(13) . . ?
C32B C31 C32A 122.1(12) . 2 ?
O5 C32A C31 128.5(12) . 4 ?
O5 C32A C33A 114.5(10) . . ?
C31 C32A C33A 117.0(11) 4 . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 129.4(7) . . ?
C38A C33A C32A 110.3(7) . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
O5 C32B C31 125.4(9) . . ?
O5 C32B C33B 114.4(7) . . ?
C31 C32B C33B 117.6(10) . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C32B 108.8(4) . . ?
C38B C33B C32B 125.7(4) . . ?
C35B C34B C33B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C1 O1 Y1 135.1(4) . . ?
C3 O2 Y1 134.6(4) . . ?
C16 O3 Y1 124.3(3) . . ?
C16 O3 Y1 126.3(3) . 2 ?
Y1 O3 Y1 96.4 . 2 ?
C18 O4 Y1 130.5(3) . . ?
C32A O5 C32B 100.5(7) . . ?
C32A O5 Y2 129.5(6) . . ?
C32B O5 Y2 129.8(4) . . ?
Y1 O6 Y1 87.47(8) 2 . ?
Y1 O6 Y1 87.47(8) 2 3 ?
Y1 O6 Y1 155.8 . 3 ?
Y1 O6 Y1 155.8 2 4 ?
Y1 O6 Y1 87.47(8) . 4 ?
Y1 O6 Y1 87.47(8) 3 4 ?
Y1 O7 Y1 100.0 2 . ?
Y1 O7 Y2 109.47(7) 2 . ?
Y1 O7 Y2 107.9 . . ?
O2 Y1 O1 74.6 . . ?
O2 Y1 O7 78.0 . 4 ?
O1 Y1 O7 141.3 . 4 ?
O2 Y1 O4 80.9 . . ?
O1 Y1 O4 78.4 . . ?
O7 Y1 O4 123.4 4 . ?
O2 Y1 O3 146.5 . . ?
O1 Y1 O3 78.5 . . ?
O7 Y1 O3 134.9 4 . ?
O4 Y1 O3 74.4 . . ?
O2 Y1 O7 117.3 . . ?
O1 Y1 O7 145.3 . . ?
O7 Y1 O7 72.4 4 . ?
O4 Y1 O7 72.2 . . ?
O3 Y1 O7 76.1 . . ?
O2 Y1 O3 87.81(5) . 4 ?
O1 Y1 O3 76.87(5) . 4 ?
O7 Y1 O3 75.31(6) 4 4 ?
O4 Y1 O3 154.77(6) . 4 ?
O3 Y1 O3 105.3 . 4 ?
O7 Y1 O3 132.78(6) . 4 ?
O2 Y1 O6 143.5 . . ?
O1 Y1 O6 122.0 . . ?
O7 Y1 O6 70.0 4 . ?
O4 Y1 O6 131.7 . . ?
O3 Y1 O6 69.0 . . ?
O7 Y1 O6 69.3 . . ?
O3 Y1 O6 67.73(6) 4 . ?
O2 Y1 Y1 156.4 . 2 ?
O1 Y1 Y1 121.3 . 2 ?
O7 Y1 Y1 94.0 4 2 ?
O4 Y1 Y1 85.4 . 2 ?
O3 Y1 Y1 42.8 . 2 ?
O7 Y1 Y1 39.5 . 2 ?
O3 Y1 Y1 111.8 4 2 ?
O6 Y1 Y1 46.3 . 2 ?
O2 Y1 Y1 97.5 . 4 ?
O1 Y1 Y1 117.7 . 4 ?
O7 Y1 Y1 40.5 4 4 ?
O4 Y1 Y1 162.9 . 4 ?
O3 Y1 Y1 112.7 . 4 ?
O7 Y1 Y1 93.9 . 4 ?
O3 Y1 Y1 40.9 4 4 ?
O6 Y1 Y1 46.3 . 4 ?
Y1 Y1 Y1 90.0 2 4 ?
O2 Y1 Y2 101.6 . . ?
O1 Y1 Y2 176.2 . . ?
O7 Y1 Y2 36.1 4 . ?
O4 Y1 Y2 101.1 . . ?
O3 Y1 Y2 105.1 . . ?
O7 Y1 Y2 36.5 . . ?
O3 Y1 Y2 103.20(5) 4 . ?
O6 Y1 Y2 61.2 . . ?
Y1 Y1 Y2 62.4 2 . ?
Y1 Y1 Y2 62.4 4 . ?
O5 Y2 O5 74.75(8) 2 . ?
O5 Y2 O5 74.75(6) 2 3 ?
O5 Y2 O5 118.3 . 3 ?
O5 Y2 O5 118.3 2 4 ?
O5 Y2 O5 74.75(7) . 4 ?
O5 Y2 O5 74.75(6) 3 4 ?
O5 Y2 O7 82.20(13) 2 3 ?
O5 Y2 O7 76.3 . 3 ?
O5 Y2 O7 147.17(17) 3 3 ?
O5 Y2 O7 137.72(14) 4 3 ?
O5 Y2 O7 76.3 2 4 ?
O5 Y2 O7 137.7 . 4 ?
O5 Y2 O7 82.20(11) 3 4 ?
O5 Y2 O7 147.17(8) 4 4 ?
O7 Y2 O7 69.70(5) 3 4 ?
O5 Y2 O7 147.17(13) 2 2 ?
O5 Y2 O7 82.20(7) . 2 ?
O5 Y2 O7 137.72(16) 3 2 ?
O5 Y2 O7 76.34(9) 4 2 ?
O7 Y2 O7 69.70(5) 3 2 ?
O7 Y2 O7 107.8 4 2 ?
O5 Y2 O7 137.72(8) 2 . ?
O5 Y2 O7 147.2 . . ?
O5 Y2 O7 76.34(9) 3 . ?
O5 Y2 O7 82.20(6) 4 . ?
O7 Y2 O7 107.8 3 . ?
O7 Y2 O7 69.7 4 . ?
O7 Y2 O7 69.70(8) 2 . ?
O5 Y2 Y1 80.1 2 4 ?
O5 Y2 Y1 108.71(5) . 4 ?
O5 Y2 Y1 116.98(10) 3 4 ?
O5 Y2 Y1 161.12(6) 4 4 ?
O7 Y2 Y1 34.4 3 4 ?
O7 Y2 Y1 35.6 4 4 ?
O7 Y2 Y1 85.6 2 4 ?
O7 Y2 Y1 86.3 . 4 ?
O5 Y2 Y1 116.98(12) 2 3 ?
O5 Y2 Y1 80.1 . 3 ?
O5 Y2 Y1 161.12(6) 3 3 ?
O5 Y2 Y1 108.71(11) 4 3 ?
O7 Y2 Y1 35.6 3 3 ?
O7 Y2 Y1 86.3 4 3 ?
O7 Y2 Y1 34.39(7) 2 3 ?
O7 Y2 Y1 85.64(6) . 3 ?
Y1 Y2 Y1 55.2 4 3 ?
O5 Y2 Y1 108.71(6) 2 . ?
O5 Y2 Y1 161.1 . . ?
O5 Y2 Y1 80.1 3 . ?
O5 Y2 Y1 116.98(6) 4 . ?
O7 Y2 Y1 85.6 3 . ?
O7 Y2 Y1 34.4 4 . ?
O7 Y2 Y1 86.32(6) 2 . ?
O7 Y2 Y1 35.6 . . ?
Y1 Y2 Y1 55.2 4 . ?
Y1 Y2 Y1 81.9 3 . ?
O5 Y2 Y1 161.1 2 2 ?
O5 Y2 Y1 116.98(5) . 2 ?
O5 Y2 Y1 108.71(10) 3 2 ?
O5 Y2 Y1 80.1 4 2 ?
O7 Y2 Y1 86.3 3 2 ?
O7 Y2 Y1 85.6 4 2 ?
O7 Y2 Y1 35.6 2 2 ?
O7 Y2 Y1 34.39(5) . 2 ?
Y1 Y2 Y1 81.9 4 2 ?
Y1 Y2 Y1 55.2 3 2 ?
Y1 Y2 Y1 55.2 . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.92
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.094

#==============================================================================