 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C3 H15 Cl O25 Y8' 
_chemical_formula_weight          1197.88 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Y'  'Y'  -2.7962   3.5667 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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    P63 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x-y, x, z+1/2' 
 '-y, x-y, z' 
 '-x, -y, z+1/2' 
 '-x+y, -x, z' 
 'y, -x+y, z+1/2' 
 
_cell_length_a                    9.5353(12) 
_cell_length_b                    9.5353(12) 
_cell_length_c                    14.729(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      1159.7(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     4059 
_cell_measurement_theta_min       2.5143 
_cell_measurement_theta_max       27.5718 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'White' 
_exptl_crystal_size_max           0.1500 
_exptl_crystal_size_mid           0.1000 
_exptl_crystal_size_min           0.1000 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.430 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1124 
_exptl_absorpt_coefficient_mu     19.993 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.4423 
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    ? 
 
_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_Profile_fitting' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9904 
_diffrn_reflns_av_R_equivalents   0.1044 
_diffrn_reflns_av_sigmaI/netI     0.0930 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.47 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              1695 
_reflns_number_gt                 1527 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)' 
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)' 
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_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)+(0.0278P)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     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0009(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.03(2) 
_refine_ls_number_reflns          1695 
_refine_ls_number_parameters      113 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0622 
_refine_ls_R_factor_gt            0.0532 
_refine_ls_wR_factor_ref          0.1015 
_refine_ls_wR_factor_gt           0.0978 
_refine_ls_goodness_of_fit_ref    1.183 
_refine_ls_restrained_S_all       1.182 
_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 
Y1 Y 0.43011(11) 0.13675(11) 0.20406(6) 0.0100(3) Uani 1 1 d . . . 
Y2 Y 0.28224(11) 0.41209(11) 0.29360(6) 0.0101(3) Uani 1 1 d . . . 
Y3 Y 0.6667 0.3333 -0.00246(16) 0.0115(3) Uani 1 3 d S . . 
Y4 Y 0.0000 0.0000 0.17291(16) 0.0092(3) Uani 1 3 d S . . 
O1 O 0.3735(7) -0.1332(8) 0.2034(5) 0.0115(14) Uani 1 1 d . . . 
O2 O 0.6332(8) 0.1381(8) 0.2999(5) 0.0141(15) Uani 1 1 d . . . 
O3 O 0.1832(8) -0.0077(7) 0.2832(5) 0.0124(14) Uani 1 1 d . . . 
O4 O 0.2781(8) 0.2572(8) 0.1711(5) 0.0124(13) Uani 1 1 d . . . 
O5 O 0.6667 0.3333 0.1492(7) 0.008(3) Uani 1 3 d S . . 
O6 O 0.4275(8) 0.1193(9) 0.0438(5) 0.0204(19) Uani 1 1 d . . . 
O7 O 0.2549(8) 0.0187(8) -0.0734(5) 0.0158(15) Uani 1 1 d . . . 
C1 C 0.2788(11) 0.0305(10) 0.0099(7) 0.0123(19) Uani 1 1 d . . . 
O8 O 0.1656(9) -0.0330(9) 0.0691(5) 0.0246(19) Uani 1 1 d . . . 
O10 O 0.1541(8) 0.5209(8) 0.3844(4) 0.0144(15) Uani 1 1 d . . . 
Cl1 Cl 0.6667 0.3333 0.5021(7) 0.087(3) Uani 1 3 d S . . 
H2 H 0.6381 0.1173 0.3536 0.104 Uiso 1 1 d R . . 
H3 H 0.1456 -0.0630 0.3274 0.104 Uiso 1 1 d R . . 
H4 H 0.3451 -0.1497 0.1440 0.104 Uiso 1 1 d R . . 
H5 H 0.0837 0.4774 0.4273 0.104 Uiso 1 1 d R . . 
H12 H 0.3008 0.3449 0.1327 0.104 Uiso 1 1 d 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 
Y1 O5 2.242(4) . ? 
Y1 O4 2.306(6) . ? 
Y1 O1 2.351(7) . ? 
Y1 O3 2.358(6) . ? 
Y1 O6 2.365(8) . ? 
Y1 O2 2.391(7) . ? 
Y1 O2 2.397(7) 5_665 ? 
Y1 Y1 3.6222(16) 5_665 ? 
Y1 Y1 3.6222(16) 3_655 ? 
Y1 Y4 3.6583(11) . ? 
Y1 Y3 3.691(2) . ? 
Y1 Y2 3.7802(12) 3_655 ? 
Y2 O4 2.320(7) . ? 
Y2 O7 2.370(8) 2 ? 
Y2 O2 2.370(7) 5_665 ? 
Y2 O10 2.372(7) . ? 
Y2 O10 2.409(7) 3_665 ? 
Y2 O3 2.409(6) 3 ? 
Y2 O1 2.425(7) 3 ? 
Y2 O1 2.426(7) 5_665 ? 
Y2 Y3 3.738(2) 2 ? 
Y2 Y1 3.7802(12) 5_665 ? 
Y2 Y1 3.8026(15) 3 ? 
Y3 O5 2.234(10) . ? 
Y3 O6 2.275(6) 3_655 ? 
Y3 O6 2.275(6) . ? 
Y3 O6 2.275(6) 5_665 ? 
Y3 O10 2.292(7) 2_654 ? 
Y3 O10 2.292(7) 4_664 ? 
Y3 O10 2.292(7) 6_554 ? 
Y3 Y1 3.691(2) 3_655 ? 
Y3 Y1 3.691(2) 5_665 ? 
Y3 Y2 3.738(2) 2_654 ? 
Y3 Y2 3.738(2) 6_554 ? 
Y4 O8 2.329(7) 5 ? 
Y4 O8 2.329(7) 3 ? 
Y4 O8 2.329(7) . ? 
Y4 O3 2.414(7) 3 ? 
Y4 O3 2.414(7) . ? 
Y4 O3 2.414(7) 5 ? 
Y4 O4 2.558(7) . ? 
Y4 O4 2.558(7) 3 ? 
Y4 O4 2.558(7) 5 ? 
Y4 Y1 3.6583(11) 5 ? 
Y4 Y1 3.6583(11) 3 ? 
O1 Y2 2.425(7) 5 ? 
O1 Y2 2.426(7) 3_655 ? 
O2 Y2 2.370(7) 3_655 ? 
O2 Y1 2.397(7) 3_655 ? 
O3 Y2 2.409(6) 5 ? 
O5 Y1 2.242(4) 3_655 ? 
O5 Y1 2.242(4) 5_665 ? 
O6 C1 1.332(11) . ? 
O7 C1 1.243(14) . ? 
O7 Y2 2.370(8) 6_554 ? 
C1 O8 1.280(11) . ? 
O10 Y3 2.292(7) 2 ? 
O10 Y2 2.409(7) 5_565 ? 
 
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 
O5 Y1 O4 97.35(19) . . ? 
O5 Y1 O1 119.88(16) . . ? 
O4 Y1 O1 133.4(2) . . ? 
O5 Y1 O3 163.8(2) . . ? 
O4 Y1 O3 72.7(2) . . ? 
O1 Y1 O3 75.3(2) . . ? 
O5 Y1 O6 70.8(3) . . ? 
O4 Y1 O6 80.7(3) . . ? 
O1 Y1 O6 86.0(3) . . ? 
O3 Y1 O6 118.7(2) . . ? 
O5 Y1 O2 74.6(3) . . ? 
O4 Y1 O2 146.2(2) . . ? 
O1 Y1 O2 75.6(2) . . ? 
O3 Y1 O2 106.3(2) . . ? 
O6 Y1 O2 124.7(2) . . ? 
O5 Y1 O2 74.5(3) . 5_665 ? 
O4 Y1 O2 69.0(2) . 5_665 ? 
O1 Y1 O2 143.6(3) . 5_665 ? 
O3 Y1 O2 89.8(2) . 5_665 ? 
O6 Y1 O2 129.8(3) . 5_665 ? 
O2 Y1 O2 77.2(3) . 5_665 ? 
O5 Y1 Y1 36.11(13) . 5_665 ? 
O4 Y1 Y1 73.31(17) . 5_665 ? 
O1 Y1 Y1 152.39(15) . 5_665 ? 
O3 Y1 Y1 127.68(16) . 5_665 ? 
O6 Y1 Y1 93.24(17) . 5_665 ? 
O2 Y1 Y1 82.41(16) . 5_665 ? 
O2 Y1 Y1 40.79(17) 5_665 5_665 ? 
O5 Y1 Y1 36.11(13) . 3_655 ? 
O4 Y1 Y1 131.73(17) . 3_655 ? 
O1 Y1 Y1 92.39(15) . 3_655 ? 
O3 Y1 Y1 147.21(17) . 3_655 ? 
O6 Y1 Y1 89.93(16) . 3_655 ? 
O2 Y1 Y1 40.91(17) . 3_655 ? 
O2 Y1 Y1 82.34(16) 5_665 3_655 ? 
Y1 Y1 Y1 60.0 5_665 3_655 ? 
O5 Y1 Y4 137.13(15) . . ? 
O4 Y1 Y4 43.90(17) . . ? 
O1 Y1 Y4 90.36(15) . . ? 
O3 Y1 Y4 40.50(17) . . ? 
O6 Y1 Y4 83.06(17) . . ? 
O2 Y1 Y4 146.79(18) . . ? 
O2 Y1 Y4 99.64(16) 5_665 . ? 
Y1 Y1 Y4 116.98(4) 5_665 . ? 
Y1 Y1 Y4 172.28(4) 3_655 . ? 
O5 Y1 Y3 34.4(2) . . ? 
O4 Y1 Y3 87.15(19) . . ? 
O1 Y1 Y3 107.45(18) . . ? 
O3 Y1 Y3 151.94(17) . . ? 
O6 Y1 Y3 36.47(16) . . ? 
O2 Y1 Y3 101.29(17) . . ? 
O2 Y1 Y3 101.18(18) 5_665 . ? 
Y1 Y1 Y3 60.62(2) 5_665 . ? 
Y1 Y1 Y3 60.62(2) 3_655 . ? 
Y4 Y1 Y3 111.66(5) . . ? 
O5 Y1 Y2 96.63(9) . 3_655 ? 
O4 Y1 Y2 165.64(18) . 3_655 ? 
O1 Y1 Y2 38.38(16) . 3_655 ? 
O3 Y1 Y2 92.96(16) . 3_655 ? 
O6 Y1 Y2 107.1(2) . 3_655 ? 
O2 Y1 Y2 37.26(16) . 3_655 ? 
O2 Y1 Y2 111.94(16) 5_665 3_655 ? 
Y1 Y1 Y2 117.33(3) 5_665 3_655 ? 
Y1 Y1 Y2 61.45(3) 3_655 3_655 ? 
Y4 Y1 Y2 123.80(3) . 3_655 ? 
Y3 Y1 Y2 106.34(3) . 3_655 ? 
O4 Y2 O7 107.5(2) . 2 ? 
O4 Y2 O2 69.3(2) . 5_665 ? 
O7 Y2 O2 75.7(2) 2 5_665 ? 
O4 Y2 O10 150.3(2) . . ? 
O7 Y2 O10 80.6(2) 2 . ? 
O2 Y2 O10 139.6(2) 5_665 . ? 
O4 Y2 O10 138.3(2) . 3_665 ? 
O7 Y2 O10 84.9(2) 2 3_665 ? 
O2 Y2 O10 76.2(2) 5_665 3_665 ? 
O10 Y2 O10 69.5(3) . 3_665 ? 
O4 Y2 O3 74.2(2) . 3 ? 
O7 Y2 O3 73.9(2) 2 3 ? 
O2 Y2 O3 121.5(2) 5_665 3 ? 
O10 Y2 O3 81.2(2) . 3 ? 
O10 Y2 O3 146.3(2) 3_665 3 ? 
O4 Y2 O1 89.1(2) . 3 ? 
O7 Y2 O1 136.9(2) 2 3 ? 
O2 Y2 O1 146.5(3) 5_665 3 ? 
O10 Y2 O1 67.7(2) . 3 ? 
O10 Y2 O1 108.9(2) 3_665 3 ? 
O3 Y2 O1 73.0(2) 3 3 ? 
O4 Y2 O1 81.6(2) . 5_665 ? 
O7 Y2 O1 143.0(2) 2 5_665 ? 
O2 Y2 O1 74.6(2) 5_665 5_665 ? 
O10 Y2 O1 109.4(2) . 5_665 ? 
O10 Y2 O1 67.1(2) 3_665 5_665 ? 
O3 Y2 O1 141.6(2) 3 5_665 ? 
O1 Y2 O1 77.3(3) 3 5_665 ? 
O4 Y2 Y3 173.65(15) . 2 ? 
O7 Y2 Y3 70.69(17) 2 2 ? 
O2 Y2 Y3 104.44(17) 5_665 2 ? 
O10 Y2 Y3 36.01(16) . 2 ? 
O10 Y2 Y3 36.25(16) 3_665 2 ? 
O3 Y2 Y3 110.57(17) 3 2 ? 
O1 Y2 Y3 96.28(17) 3 2 ? 
O1 Y2 Y3 96.27(17) 5_665 2 ? 
O4 Y2 Y1 69.88(16) . 5_665 ? 
O7 Y2 Y1 111.28(17) 2 5_665 ? 
O2 Y2 Y1 37.64(17) 5_665 5_665 ? 
O10 Y2 Y1 134.88(17) . 5_665 ? 
O10 Y2 Y1 68.57(16) 3_665 5_665 ? 
O3 Y2 Y1 143.59(17) 3 5_665 ? 
O1 Y2 Y1 111.75(17) 3 5_665 ? 
O1 Y2 Y1 36.99(16) 5_665 5_665 ? 
Y3 Y2 Y1 104.83(3) 2 5_665 ? 
O4 Y2 Y1 34.99(16) . . ? 
O7 Y2 Y1 82.23(17) 2 . ? 
O2 Y2 Y1 37.70(17) 5_665 . ? 
O10 Y2 Y1 162.18(17) . . ? 
O10 Y2 Y1 113.78(16) 3_665 . ? 
O3 Y2 Y1 89.38(16) 3 . ? 
O1 Y2 Y1 123.91(17) 3 . ? 
O1 Y2 Y1 87.35(16) 5_665 . ? 
Y3 Y2 Y1 139.27(3) 2 . ? 
Y1 Y2 Y1 57.22(3) 5_665 . ? 
O4 Y2 Y1 81.95(15) . 3 ? 
O7 Y2 Y1 105.28(17) 2 3 ? 
O2 Y2 Y1 149.61(17) 5_665 3 ? 
O10 Y2 Y1 68.38(16) . 3 ? 
O10 Y2 Y1 134.12(16) 3_665 3 ? 
O3 Y2 Y1 36.62(15) 3 3 ? 
O1 Y2 Y1 36.56(16) 3 3 ? 
O1 Y2 Y1 111.50(17) 5_665 3 ? 
Y3 Y2 Y1 104.38(3) 2 3 ? 
Y1 Y2 Y1 138.92(4) 5_665 3 ? 
Y1 Y2 Y1 111.90(4) . 3 ? 
O5 Y3 O6 72.6(2) . 3_655 ? 
O5 Y3 O6 72.6(2) . . ? 
O6 Y3 O6 111.44(18) 3_655 . ? 
O5 Y3 O6 72.6(2) . 5_665 ? 
O6 Y3 O6 111.44(18) 3_655 5_665 ? 
O6 Y3 O6 111.44(18) . 5_665 ? 
O5 Y3 O10 136.63(17) . 2_654 ? 
O6 Y3 O10 86.4(2) 3_655 2_654 ? 
O6 Y3 O10 81.1(3) . 2_654 ? 
O6 Y3 O10 150.5(3) 5_665 2_654 ? 
O5 Y3 O10 136.63(18) . 4_664 ? 
O6 Y3 O10 81.1(3) 3_655 4_664 ? 
O6 Y3 O10 150.5(3) . 4_664 ? 
O6 Y3 O10 86.4(2) 5_665 4_664 ? 
O10 Y3 O10 73.0(3) 2_654 4_664 ? 
O5 Y3 O10 136.63(17) . 6_554 ? 
O6 Y3 O10 150.5(3) 3_655 6_554 ? 
O6 Y3 O10 86.4(2) . 6_554 ? 
O6 Y3 O10 81.1(3) 5_665 6_554 ? 
O10 Y3 O10 73.0(3) 2_654 6_554 ? 
O10 Y3 O10 73.0(3) 4_664 6_554 ? 
O5 Y3 Y1 34.51(3) . 3_655 ? 
O6 Y3 Y1 38.17(19) 3_655 3_655 ? 
O6 Y3 Y1 89.6(2) . 3_655 ? 
O6 Y3 Y1 93.0(2) 5_665 3_655 ? 
O10 Y3 Y1 114.24(17) 2_654 3_655 ? 
O10 Y3 Y1 113.48(17) 4_664 3_655 ? 
O10 Y3 Y1 171.11(18) 6_554 3_655 ? 
O5 Y3 Y1 34.51(3) . . ? 
O6 Y3 Y1 93.0(2) 3_655 . ? 
O6 Y3 Y1 38.17(19) . . ? 
O6 Y3 Y1 89.6(2) 5_665 . ? 
O10 Y3 Y1 113.48(17) 2_654 . ? 
O10 Y3 Y1 171.11(18) 4_664 . ? 
O10 Y3 Y1 114.24(17) 6_554 . ? 
Y1 Y3 Y1 58.76(5) 3_655 . ? 
O5 Y3 Y1 34.51(3) . 5_665 ? 
O6 Y3 Y1 89.6(2) 3_655 5_665 ? 
O6 Y3 Y1 93.0(2) . 5_665 ? 
O6 Y3 Y1 38.17(19) 5_665 5_665 ? 
O10 Y3 Y1 171.11(18) 2_654 5_665 ? 
O10 Y3 Y1 114.24(17) 4_664 5_665 ? 
O10 Y3 Y1 113.48(17) 6_554 5_665 ? 
Y1 Y3 Y1 58.76(5) 3_655 5_665 ? 
Y1 Y3 Y1 58.76(5) . 5_665 ? 
O5 Y3 Y2 143.48(3) . 2_654 ? 
O6 Y3 Y2 71.06(19) 3_655 2_654 ? 
O6 Y3 Y2 118.5(2) . 2_654 ? 
O6 Y3 Y2 124.7(2) 5_665 2_654 ? 
O10 Y3 Y2 37.48(17) 2_654 2_654 ? 
O10 Y3 Y2 38.42(17) 4_664 2_654 ? 
O10 Y3 Y2 79.89(18) 6_554 2_654 ? 
Y1 Y3 Y2 108.98(3) 3_655 2_654 ? 
Y1 Y3 Y2 145.21(2) . 2_654 ? 
Y1 Y3 Y2 147.16(2) 5_665 2_654 ? 
O5 Y3 Y2 143.48(3) . 6_554 ? 
O6 Y3 Y2 124.7(2) 3_655 6_554 ? 
O6 Y3 Y2 71.06(19) . 6_554 ? 
O6 Y3 Y2 118.5(2) 5_665 6_554 ? 
O10 Y3 Y2 38.42(17) 2_654 6_554 ? 
O10 Y3 Y2 79.89(18) 4_664 6_554 ? 
O10 Y3 Y2 37.48(17) 6_554 6_554 ? 
Y1 Y3 Y2 147.16(2) 3_655 6_554 ? 
Y1 Y3 Y2 108.98(3) . 6_554 ? 
Y1 Y3 Y2 145.21(2) 5_665 6_554 ? 
Y2 Y3 Y2 62.04(5) 2_654 6_554 ? 
O8 Y4 O8 81.6(3) 5 3 ? 
O8 Y4 O8 81.6(3) 5 . ? 
O8 Y4 O8 81.6(3) 3 . ? 
O8 Y4 O3 131.4(2) 5 3 ? 
O8 Y4 O3 83.6(2) 3 3 ? 
O8 Y4 O3 140.9(2) . 3 ? 
O8 Y4 O3 140.9(2) 5 . ? 
O8 Y4 O3 131.4(2) 3 . ? 
O8 Y4 O3 83.6(2) . . ? 
O3 Y4 O3 79.6(2) 3 . ? 
O8 Y4 O3 83.6(2) 5 5 ? 
O8 Y4 O3 140.9(2) 3 5 ? 
O8 Y4 O3 131.4(2) . 5 ? 
O3 Y4 O3 79.6(2) 3 5 ? 
O3 Y4 O3 79.6(2) . 5 ? 
O8 Y4 O4 138.1(3) 5 . ? 
O8 Y4 O4 63.9(2) 3 . ? 
O8 Y4 O4 71.0(2) . . ? 
O3 Y4 O4 70.0(2) 3 . ? 
O3 Y4 O4 67.5(2) . . ? 
O3 Y4 O4 138.2(2) 5 . ? 
O8 Y4 O4 63.9(2) 5 3 ? 
O8 Y4 O4 71.0(2) 3 3 ? 
O8 Y4 O4 138.1(3) . 3 ? 
O3 Y4 O4 67.5(2) 3 3 ? 
O3 Y4 O4 138.2(2) . 3 ? 
O3 Y4 O4 70.0(2) 5 3 ? 
O4 Y4 O4 119.989(6) . 3 ? 
O8 Y4 O4 71.0(2) 5 5 ? 
O8 Y4 O4 138.1(3) 3 5 ? 
O8 Y4 O4 63.9(2) . 5 ? 
O3 Y4 O4 138.2(2) 3 5 ? 
O3 Y4 O4 70.0(2) . 5 ? 
O3 Y4 O4 67.5(2) 5 5 ? 
O4 Y4 O4 119.989(6) . 5 ? 
O4 Y4 O4 119.989(6) 3 5 ? 
O8 Y4 Y1 135.3(2) 5 . ? 
O8 Y4 Y1 96.95(19) 3 . ? 
O8 Y4 Y1 54.2(2) . . ? 
O3 Y4 Y1 92.33(15) 3 . ? 
O3 Y4 Y1 39.38(15) . . ? 
O3 Y4 Y1 118.62(17) 5 . ? 
O4 Y4 Y1 38.69(14) . . ? 
O4 Y4 Y1 157.08(14) 3 . ? 
O4 Y4 Y1 82.15(14) 5 . ? 
O8 Y4 Y1 54.2(2) 5 5 ? 
O8 Y4 Y1 135.3(2) 3 5 ? 
O8 Y4 Y1 96.95(19) . 5 ? 
O3 Y4 Y1 118.62(17) 3 5 ? 
O3 Y4 Y1 92.33(15) . 5 ? 
O3 Y4 Y1 39.38(15) 5 5 ? 
O4 Y4 Y1 157.08(14) . 5 ? 
O4 Y4 Y1 82.15(14) 3 5 ? 
O4 Y4 Y1 38.69(14) 5 5 ? 
Y1 Y4 Y1 118.450(18) . 5 ? 
O8 Y4 Y1 96.95(19) 5 3 ? 
O8 Y4 Y1 54.2(2) 3 3 ? 
O8 Y4 Y1 135.3(2) . 3 ? 
O3 Y4 Y1 39.38(15) 3 3 ? 
O3 Y4 Y1 118.62(17) . 3 ? 
O3 Y4 Y1 92.33(15) 5 3 ? 
O4 Y4 Y1 82.15(14) . 3 ? 
O4 Y4 Y1 38.69(14) 3 3 ? 
O4 Y4 Y1 157.08(14) 5 3 ? 
Y1 Y4 Y1 118.450(18) . 3 ? 
Y1 Y4 Y1 118.450(18) 5 3 ? 
Y1 O1 Y2 105.5(3) . 5 ? 
Y1 O1 Y2 104.6(2) . 3_655 ? 
Y2 O1 Y2 105.2(3) 5 3_655 ? 
Y2 O2 Y1 105.1(3) 3_655 . ? 
Y2 O2 Y1 105.1(3) 3_655 3_655 ? 
Y1 O2 Y1 98.3(3) . 3_655 ? 
Y1 O3 Y2 105.8(2) . 5 ? 
Y1 O3 Y4 100.1(2) . . ? 
Y2 O3 Y4 108.2(3) 5 . ? 
Y1 O4 Y2 109.8(3) . . ? 
Y1 O4 Y4 97.4(2) . . ? 
Y2 O4 Y4 106.4(3) . . ? 
Y3 O5 Y1 111.1(2) . 3_655 ? 
Y3 O5 Y1 111.1(2) . . ? 
Y1 O5 Y1 107.8(3) 3_655 . ? 
Y3 O5 Y1 111.1(2) . 5_665 ? 
Y1 O5 Y1 107.8(3) 3_655 5_665 ? 
Y1 O5 Y1 107.8(3) . 5_665 ? 
C1 O6 Y3 136.8(7) . . ? 
C1 O6 Y1 112.9(6) . . ? 
Y3 O6 Y1 105.4(3) . . ? 
C1 O7 Y2 136.8(6) . 6_554 ? 
O7 C1 O8 123.8(9) . . ? 
O7 C1 O6 121.0(8) . . ? 
O8 C1 O6 115.0(9) . . ? 
C1 O8 Y4 148.4(7) . . ? 
Y3 O10 Y2 106.5(3) 2 . ? 
Y3 O10 Y2 105.3(3) 2 5_565 ? 
Y2 O10 Y2 107.4(3) . 5_565 ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O2 H2 O7  0.82 2.28 2.907(10) 133.3 4_655 
O2 H2 Cl1  0.82 2.92 3.442(11) 123.1 . 
O3 H3 O7  0.80 2.08 2.872(9) 170.0 6 
O10 H5 O6  0.86 2.56 2.969(10) 110.3 6_565 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.241 
_refine_diff_density_min   -1.057 
_refine_diff_density_rms    0.255 
