# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'ShuJun Li'
_publ_contact_author_email       lisj968@nenu.edu.cn
loop_
_publ_author_name
'Yunxia Jiang'
'Shuxia Liu'
'Shujun Li'
'Jun Miao'
'Jing Zhang'
'Lixin Wu'

data_ji
_database_code_depnum_ccdc_archive 'CCDC 788692'
#TrackingRef 'ji.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H204 N3 O40 P W12'
_chemical_formula_weight         4277.67

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           hexagonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.4709(18)
_cell_length_b                   24.4709(18)
_cell_length_c                   39.112(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20283(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12144.0
_exptl_absorpt_coefficient_mu    10.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 '100x100 microns'
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34488
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.62
_reflns_number_total             4261
_reflns_number_gt                2921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 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^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4261
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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 -0.0039(5) 0.2211(5) 0.1245(2) 0.092(3) Uani 1 1 d . . .
H1A H 0.0036 0.1858 0.1258 0.111 Uiso 1 1 calc R . .
H1B H -0.0229 0.2228 0.1459 0.111 Uiso 1 1 calc R . .
C2 C -0.2218(7) 0.0955(8) 0.0803(4) 0.176(7) Uani 1 1 d . . .
H2A H -0.2365 0.1013 0.1023 0.211 Uiso 1 1 calc R . .
H2B H -0.2234 0.0551 0.0807 0.211 Uiso 1 1 calc R . .
C3 C -0.0494(5) 0.2087(5) 0.0967(3) 0.110(4) Uani 1 1 d . . .
H3A H -0.0326 0.2021 0.0756 0.132 Uiso 1 1 calc R . .
H3B H -0.0537 0.2457 0.0937 0.132 Uiso 1 1 calc R . .
C4 C -0.1138(5) 0.1524(6) 0.1030(3) 0.119(4) Uani 1 1 d . . .
H4A H -0.1101 0.1149 0.1047 0.143 Uiso 1 1 calc R . .
H4B H -0.1299 0.1579 0.1246 0.143 Uiso 1 1 calc R . .
C5 C -0.1591(6) 0.1435(6) 0.0755(3) 0.133(5) Uani 1 1 d . . .
H5A H -0.1588 0.1830 0.0725 0.160 Uiso 1 1 calc R . .
H5B H -0.1439 0.1350 0.0544 0.160 Uiso 1 1 calc R . .
C6 C -0.2656(6) 0.0946(8) 0.0525(3) 0.183(6) Uani 1 1 d . . .
H6A H -0.2645 0.1344 0.0521 0.274 Uiso 1 1 calc R . .
H6B H -0.3079 0.0614 0.0570 0.274 Uiso 1 1 calc R . .
H6C H -0.2521 0.0875 0.0307 0.274 Uiso 1 1 calc R . .
C7 C 0.0953(4) 0.2764(3) 0.0904(2) 0.071(3) Uani 1 1 d . . .
H7A H 0.0693 0.2685 0.0702 0.085 Uiso 1 1 calc R . .
H7B H 0.1002 0.2399 0.0938 0.085 Uiso 1 1 calc R . .
C8 C 0.1858(4) 0.3159(4) 0.0525(2) 0.070(3) Uani 1 1 d . . .
H8A H 0.1898 0.2795 0.0583 0.084 Uiso 1 1 calc R . .
H8B H 0.1556 0.3038 0.0340 0.084 Uiso 1 1 calc R . .
C9 C 0.2487(4) 0.3681(5) 0.0404(2) 0.092(3) Uani 1 1 d . . .
H9A H 0.2811 0.3742 0.0567 0.111 Uiso 1 1 calc R . .
H9B H 0.2476 0.4072 0.0391 0.111 Uiso 1 1 calc R . .
C10 C 0.0605(4) 0.2824(4) 0.1208(2) 0.093(3) Uani 1 1 d . . .
H10A H 0.0540 0.3181 0.1177 0.111 Uiso 1 1 calc R . .
H10B H 0.0852 0.2896 0.1414 0.111 Uiso 1 1 calc R . .
C11 C 0.2649(5) 0.3529(5) 0.0056(3) 0.104(4) Uani 1 1 d . . .
H11A H 0.2678 0.3149 0.0078 0.125 Uiso 1 1 calc R . .
H11B H 0.2302 0.3433 -0.0098 0.125 Uiso 1 1 calc R . .
C12 C 0.3297(8) 0.4635(8) -0.0150(5) 0.193(9) Uani 1 1 d . . .
H12A H 0.2920 0.4573 -0.0267 0.231 Uiso 1 1 calc R . .
H12B H 0.3295 0.4798 0.0076 0.231 Uiso 1 1 calc R . .
C13 C 0.3817(12) 0.5100(13) -0.0325(5) 0.240(12) Uani 1 1 d . . .
H13A H 0.3809 0.4986 -0.0564 0.289 Uiso 1 1 calc R . .
H13B H 0.4208 0.5172 -0.0223 0.289 Uiso 1 1 calc R . .
C14 C 0.3243(7) 0.4025(8) -0.0107(4) 0.158(6) Uani 1 1 d . . .
H14A H 0.3597 0.4077 0.0029 0.190 Uiso 1 1 calc R . .
H14B H 0.3279 0.3873 -0.0331 0.190 Uiso 1 1 calc R . .
N2 N 0.1601(4) 0.3333 0.0833 0.061(3) Uani 1 2 d S . .
O1 O 0.8598(2) -0.0456(2) 0.10861(12) 0.0607(15) Uani 1 1 d . . .
O2 O 0.8763(3) 0.0116(2) 0.04599(13) 0.0733(17) Uani 1 1 d . . .
O3 O 0.9765(2) 0.0468(2) 0.08549(19) 0.095(2) Uani 1 1 d . . .
O4 O 0.8106(2) 0.0416(2) -0.00197(15) 0.0723(17) Uani 1 1 d . . .
O5 O 0.9402(2) 0.1096(2) 0.00777(12) 0.0714(17) Uani 1 1 d . . .
O6 O 0.9778(4) 0.0441(4) -0.0112(2) 0.031(2) Uani 0.50 1 d P . .
O7 O 1.0000 0.0000 0.0400(4) 0.034(4) Uani 0.50 3 d SP . .
P1 P 1.0000 0.0000 0.0000 0.0299(10) Uani 1 6 d S . .
W1 W 0.870762(13) 0.027796(14) -0.001123(8) 0.04135(10) Uani 1 1 d . . .
W2 W 0.905424(14) -0.030038(14) 0.074375(8) 0.04617(10) Uani 1 1 d . . .
O8 O 0.8967(2) 0.0409(2) -0.04686(12) 0.0701(17) Uani 1 1 d . . .
C15 C 0.3736(12) 0.5724(19) -0.0287(9) 0.35(2) Uani 1 1 d D . .
H15A H 0.3390 0.5696 -0.0421 0.419 Uiso 1 1 calc R . .
H15B H 0.3704 0.5827 -0.0052 0.419 Uiso 1 1 calc R . .
C16 C 0.4325(11) 0.6122(13) -0.0432(8) 0.377(17) Uani 1 1 d D . .
H16A H 0.4586 0.5935 -0.0410 0.566 Uiso 1 1 calc R . .
H16B H 0.4519 0.6521 -0.0315 0.566 Uiso 1 1 calc R . .
H16C H 0.4274 0.6186 -0.0669 0.566 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 0.091(8) 0.084(8) 0.091(8) -0.015(6) 0.012(7) 0.036(7)
C2 0.109(12) 0.29(2) 0.117(12) 0.026(13) 0.016(10) 0.091(14)
C3 0.080(8) 0.116(10) 0.113(10) -0.028(8) 0.000(7) 0.034(8)
C4 0.071(8) 0.130(11) 0.134(10) -0.004(9) 0.007(8) 0.033(8)
C5 0.072(8) 0.145(12) 0.142(12) -0.020(9) 0.011(9) 0.023(9)
C6 0.145(13) 0.28(2) 0.127(12) 0.009(12) 0.015(10) 0.110(14)
C7 0.065(6) 0.035(5) 0.096(7) -0.022(5) -0.006(5) 0.012(4)
C8 0.071(6) 0.052(5) 0.080(6) -0.034(5) -0.004(5) 0.024(5)
C9 0.075(7) 0.093(8) 0.094(8) -0.031(6) 0.001(6) 0.031(6)
C10 0.093(8) 0.064(6) 0.086(7) -0.025(6) 0.008(6) 0.014(6)
C11 0.117(10) 0.100(9) 0.103(9) -0.029(7) 0.006(7) 0.060(8)
C12 0.195(18) 0.130(15) 0.188(17) -0.010(13) 0.106(14) 0.032(14)
C13 0.27(3) 0.33(4) 0.162(18) 0.01(2) 0.068(18) 0.18(3)
C14 0.155(14) 0.156(14) 0.130(12) -0.007(11) 0.059(10) 0.052(13)
N2 0.059(5) 0.038(5) 0.077(7) -0.015(5) -0.007(3) 0.019(3)
O1 0.061(4) 0.060(4) 0.054(3) 0.008(3) 0.022(3) 0.025(3)
O2 0.131(5) 0.050(3) 0.048(3) -0.007(3) -0.008(3) 0.052(4)
O3 0.032(3) 0.039(3) 0.214(8) 0.003(4) 0.008(4) 0.017(3)
O4 0.051(3) 0.078(4) 0.105(5) -0.026(3) -0.017(3) 0.045(3)
O5 0.050(3) 0.078(4) 0.050(3) -0.003(3) 0.009(3) 0.005(3)
O6 0.030(5) 0.023(5) 0.044(5) -0.004(4) -0.004(4) 0.016(4)
O7 0.026(5) 0.026(5) 0.049(10) 0.000 0.000 0.013(2)
P1 0.0275(14) 0.0275(14) 0.035(2) 0.000 0.000 0.0137(7)
W1 0.03433(17) 0.0478(2) 0.05102(19) 0.00195(15) 0.00056(15) 0.02733(16)
W2 0.03980(19) 0.04240(19) 0.0558(2) 0.00559(16) 0.01689(16) 0.02017(16)
O8 0.056(4) 0.071(4) 0.047(3) -0.006(3) 0.002(3) 0.005(3)
C15 0.24(3) 0.39(5) 0.36(4) 0.17(4) 0.11(3) 0.12(4)
C16 0.42(5) 0.40(5) 0.39(5) 0.00(4) -0.07(4) 0.26(5)

_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 C3 1.473(12) . ?
C1 C10 1.546(12) . ?
C2 C5 1.402(15) . ?
C2 C6 1.521(15) . ?
C3 C4 1.506(12) . ?
C4 C5 1.478(14) . ?
C7 C10 1.514(11) . ?
C7 N2 1.524(9) . ?
C8 C9 1.504(11) . ?
C8 N2 1.515(8) . ?
C9 C11 1.516(11) . ?
C11 C14 1.493(14) . ?
C12 C13 1.39(2) . ?
C12 C14 1.442(18) . ?
C13 C15 1.64(4) . ?
N2 C8 1.515(8) 17_554 ?
N2 C7 1.524(9) 17_554 ?
O1 W2 1.661(5) . ?
O2 W2 1.871(5) . ?
O2 W1 1.904(5) . ?
O3 W2 1.866(5) . ?
O3 W2 1.917(5) 3_765 ?
O4 W1 1.667(5) . ?
O5 W1 1.877(5) 20_665 ?
O5 W1 1.901(5) . ?
O6 P1 1.496(7) . ?
O6 O6 1.677(10) 20_665 ?
O6 O6 1.677(10) 21_545 ?
O6 W1 2.447(8) 20_665 ?
O6 W1 2.475(8) . ?
O7 P1 1.563(14) . ?
O7 W2 2.451(8) 3_765 ?
O7 W2 2.451(8) 2_645 ?
O7 W2 2.451(8) . ?
P1 O6 1.496(7) 20_665 ?
P1 O6 1.496(7) 3_765 ?
P1 O6 1.496(7) 21_545 ?
P1 O6 1.496(7) 19_755 ?
P1 O6 1.496(7) 2_645 ?
P1 O7 1.563(14) 19_755 ?
W1 O8 1.871(5) . ?
W1 O5 1.877(5) 21_545 ?
W1 O6 2.447(8) 21_545 ?
W2 O8 1.917(5) 21_545 ?
W2 O3 1.917(5) 2_645 ?
O8 W2 1.917(5) 20_665 ?
C15 C16 1.392(17) . ?

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
C3 C1 C10 115.5(9) . . ?
C5 C2 C6 112.7(13) . . ?
C1 C3 C4 114.0(10) . . ?
C5 C4 C3 112.5(10) . . ?
C2 C5 C4 116.9(12) . . ?
C10 C7 N2 115.6(6) . . ?
C9 C8 N2 113.8(6) . . ?
C8 C9 C11 110.9(8) . . ?
C7 C10 C1 109.1(7) . . ?
C14 C11 C9 116.9(10) . . ?
C13 C12 C14 118.4(19) . . ?
C12 C13 C15 103.2(19) . . ?
C12 C14 C11 116.1(14) . . ?
C8 N2 C8 112.5(9) 17_554 . ?
C8 N2 C7 106.0(4) 17_554 17_554 ?
C8 N2 C7 112.0(5) . 17_554 ?
C8 N2 C7 112.0(5) 17_554 . ?
C8 N2 C7 106.0(4) . . ?
C7 N2 C7 108.5(9) 17_554 . ?
W2 O2 W1 140.7(3) . . ?
W2 O3 W2 139.4(4) . 3_765 ?
W1 O5 W1 140.2(3) 20_665 . ?
P1 O6 O6 55.92(14) . 20_665 ?
P1 O6 O6 55.92(14) . 21_545 ?
O6 O6 O6 95.3(6) 20_665 21_545 ?
P1 O6 W1 126.9(4) . 20_665 ?
O6 O6 W1 71.0(4) 20_665 20_665 ?
O6 O6 W1 135.0(6) 21_545 20_665 ?
P1 O6 W1 125.0(4) . . ?
O6 O6 W1 138.1(6) 20_665 . ?
O6 O6 W1 69.2(4) 21_545 . ?
W1 O6 W1 92.4(3) 20_665 . ?
P1 O7 W2 123.3(3) . 3_765 ?
P1 O7 W2 123.3(3) . 2_645 ?
W2 O7 W2 92.7(4) 3_765 2_645 ?
P1 O7 W2 123.3(3) . . ?
W2 O7 W2 92.7(4) 3_765 . ?
W2 O7 W2 92.7(4) 2_645 . ?
O6 P1 O6 68.2(3) 20_665 3_765 ?
O6 P1 O6 111.8(3) 20_665 21_545 ?
O6 P1 O6 180.0(8) 3_765 21_545 ?
O6 P1 O6 111.8(3) 20_665 19_755 ?
O6 P1 O6 68.2(3) 3_765 19_755 ?
O6 P1 O6 111.8(3) 21_545 19_755 ?
O6 P1 O6 68.2(3) 20_665 . ?
O6 P1 O6 111.8(3) 3_765 . ?
O6 P1 O6 68.2(3) 21_545 . ?
O6 P1 O6 180.0(7) 19_755 . ?
O6 P1 O6 180.0(11) 20_665 2_645 ?
O6 P1 O6 111.8(3) 3_765 2_645 ?
O6 P1 O6 68.2(3) 21_545 2_645 ?
O6 P1 O6 68.2(3) 19_755 2_645 ?
O6 P1 O6 111.8(3) . 2_645 ?
O6 P1 O7 73.0(3) 20_665 . ?
O6 P1 O7 107.0(3) 3_765 . ?
O6 P1 O7 73.0(3) 21_545 . ?
O6 P1 O7 73.0(3) 19_755 . ?
O6 P1 O7 107.0(3) . . ?
O6 P1 O7 107.0(3) 2_645 . ?
O6 P1 O7 107.0(3) 20_665 19_755 ?
O6 P1 O7 73.0(3) 3_765 19_755 ?
O6 P1 O7 107.0(3) 21_545 19_755 ?
O6 P1 O7 107.0(3) 19_755 19_755 ?
O6 P1 O7 73.0(3) . 19_755 ?
O6 P1 O7 73.0(3) 2_645 19_755 ?
O7 P1 O7 180.0 . 19_755 ?
O4 W1 O8 101.8(3) . . ?
O4 W1 O5 102.5(3) . 21_545 ?
O8 W1 O5 90.2(2) . 21_545 ?
O4 W1 O5 101.8(2) . . ?
O8 W1 O5 86.9(2) . . ?
O5 W1 O5 155.6(3) 21_545 . ?
O4 W1 O2 102.9(3) . . ?
O8 W1 O2 155.2(3) . . ?
O5 W1 O2 87.0(2) 21_545 . ?
O5 W1 O2 85.6(2) . . ?
O4 W1 O6 161.0(3) . 21_545 ?
O8 W1 O6 91.7(3) . 21_545 ?
O5 W1 O6 63.7(3) 21_545 21_545 ?
O5 W1 O6 92.1(3) . 21_545 ?
O2 W1 O6 65.0(2) . 21_545 ?
O4 W1 O6 159.1(3) . . ?
O8 W1 O6 65.2(2) . . ?
O5 W1 O6 94.0(2) 21_545 . ?
O5 W1 O6 62.8(2) . . ?
O2 W1 O6 90.4(3) . . ?
O6 W1 O6 39.8(3) 21_545 . ?
O1 W2 O3 103.0(3) . . ?
O1 W2 O2 102.0(2) . . ?
O3 W2 O2 90.4(3) . . ?
O1 W2 O8 101.5(2) . 21_545 ?
O3 W2 O8 155.5(3) . 21_545 ?
O2 W2 O8 86.6(2) . 21_545 ?
O1 W2 O3 102.2(3) . 2_645 ?
O3 W2 O3 88.0(3) . 2_645 ?
O2 W2 O3 155.5(3) . 2_645 ?
O8 W2 O3 84.9(2) 21_545 2_645 ?
O1 W2 O7 159.6(3) . . ?
O3 W2 O7 63.9(3) . . ?
O2 W2 O7 94.0(3) . . ?
O8 W2 O7 92.0(3) 21_545 . ?
O3 W2 O7 63.4(3) 2_645 . ?
W1 O8 W2 140.7(3) . 20_665 ?
C16 C15 C13 93(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.62
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.164