# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1856723'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_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   P6(3)

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

_cell_length_a                   9.5089(3)
_cell_length_b                   9.5089(3)
_cell_length_c                   14.6730(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1148.97(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1902
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    20.181
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19095
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_sigmaI/netI    0.1053
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.30
_reflns_number_total             1902
_reflns_number_gt                1415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0578P)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       0.0011(4)
_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   0.00(2)
_refine_ls_number_reflns         1902
_refine_ls_number_parameters     112
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.2472(11) 0.9673(11) 0.5924(9) 0.010(2) Uani 1 1 d . . .
Y1 Y 1.0000 1.0000 0.75416(19) 0.0077(4) Uani 1 3 d S . .
Y2 Y 0.86978(13) 0.58806(12) 0.87548(8) 0.0082(3) Uani 1 1 d . . .
Y3 Y 0.56985(12) 0.70689(12) 0.78590(7) 0.0081(3) Uani 1 1 d . . .
Y4 Y 0.3333 0.6667 0.5790(2) 0.0100(4) Uani 1 3 d S . .
Cl1 Cl 0.3333 0.6667 1.0819(13) 0.085(3) Uiso 1 3 d S . .
O1 O 1.1937(8) 1.0099(8) 0.8657(6) 0.0098(16) Uani 1 1 d . . .
H1 H 1.1443 0.9621 0.9243 0.012 Uiso 1 1 d R . .
O2 O 1.0214(8) 0.7447(9) 0.7542(6) 0.0113(15) Uani 1 1 d . . .
H2 H 1.0042 0.7138 0.7088 0.017 Uiso 1 1 d R . .
O3 O 0.6331(9) 0.4806(9) 0.9672(5) 0.0120(17) Uani 1 1 d D . .
H3 H 0.5606 0.3968 0.9367 0.018 Uiso 1 1 d RD . .
O4 O 0.6274(8) 0.4939(8) 0.7846(7) 0.0079(15) Uani 1 1 d . . .
H4 H 0.6366 0.4583 0.7236 0.010 Uiso 1 1 d R . .
O5 O 0.4977(9) 0.8656(9) 0.8820(6) 0.0107(17) Uani 1 1 d . . .
H5 H 0.4613 0.8216 0.9431 0.013 Uiso 1 1 d R . .
O6 O 0.3333 0.6667 0.7291(9) 0.009(3) Uani 1 3 d S . .
O7 O 0.3080(10) 0.8815(9) 0.6262(6) 0.0153(19) Uani 1 1 d . . .
O8 O 0.1978(10) 1.0315(9) 0.6515(6) 0.0147(18) Uani 1 1 d U . .
O9 O 0.2352(9) 0.9801(8) 0.5070(7) 0.0120(16) Uani 1 1 d . . .


_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 O9 1.269(16) . ?
C1 O8 1.278(13) . ?
C1 O7 1.312(12) . ?
Y1 O8 2.309(8) 3_565 ?
Y1 O8 2.309(8) 2_775 ?
Y1 O8 2.309(8) 1_655 ?
Y1 O1 2.430(8) 2_765 ?
Y1 O1 2.430(8) 3_675 ?
Y1 O1 2.430(8) . ?
Y1 O2 2.536(7) . ?
Y1 O2 2.536(7) 2_765 ?
Y1 O2 2.536(7) 3_675 ?
Y1 Y3 3.6490(10) 2_765 ?
Y1 Y3 3.6490(10) . ?
Y1 Y3 3.6490(10) 3_675 ?
Y2 O2 2.306(9) . ?
Y2 O5 2.337(7) 2_765 ?
Y2 O9 2.342(9) 5 ?
Y2 O3 2.371(8) . ?
Y2 O1 2.376(7) 3_675 ?
Y2 O4 2.414(8) . ?
Y2 O3 2.415(8) 3_665 ?
Y2 O4 2.431(8) 3_665 ?
Y2 Y4 3.719(3) 4_665 ?
Y2 Y3 3.7739(16) 2_765 ?
Y2 Y3 3.7757(12) 3_665 ?
Y2 Y3 3.7897(16) . ?
Y3 O6 2.245(5) . ?
Y3 O2 2.291(7) 3_675 ?
Y3 O4 2.347(8) . ?
Y3 O7 2.348(9) 3_565 ?
Y3 O1 2.353(7) 3_675 ?
Y3 O5 2.393(8) 3_565 ?
Y3 O5 2.402(8) . ?
Y3 Y3 3.6101(17) 3_565 ?
Y3 Y3 3.6101(17) 2_665 ?
Y3 Y4 3.683(3) . ?
Y3 Y2 3.7739(16) 3_675 ?
Y4 O6 2.204(12) . ?
Y4 O3 2.279(8) 4_664 ?
Y4 O3 2.279(8) 5_564 ?
Y4 O3 2.279(8) 6_554 ?
Y4 O7 2.281(7) . ?
Y4 O7 2.281(7) 2_665 ?
Y4 O7 2.281(7) 3_565 ?
Y4 Y3 3.683(3) 3_565 ?
Y4 Y3 3.683(3) 2_665 ?
Y4 Y2 3.719(3) 4_664 ?
Y4 Y2 3.719(3) 6_554 ?
O1 Y3 2.353(7) 2_765 ?
O1 Y2 2.376(7) 2_765 ?
O2 Y3 2.291(7) 2_765 ?
O3 Y4 2.279(8) 4_665 ?
O3 Y2 2.415(8) 2_655 ?
O4 Y2 2.431(8) 2_655 ?
O5 Y2 2.337(7) 3_675 ?
O5 Y3 2.393(8) 2_665 ?
O6 Y3 2.244(5) 3_565 ?
O6 Y3 2.245(5) 2_665 ?
O7 Y3 2.348(9) 2_665 ?
O8 Y1 2.309(8) 1_455 ?
O9 Y2 2.342(9) 6_554 ?

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
O9 C1 O8 123.5(9) . . ?
O9 C1 O7 121.5(10) . . ?
O8 C1 O7 115.0(11) . . ?
O8 Y1 O8 82.1(3) 3_565 2_775 ?
O8 Y1 O8 82.1(3) 3_565 1_655 ?
O8 Y1 O8 82.1(3) 2_775 1_655 ?
O8 Y1 O1 140.2(3) 3_565 2_765 ?
O8 Y1 O1 83.2(3) 2_775 2_765 ?
O8 Y1 O1 131.9(3) 1_655 2_765 ?
O8 Y1 O1 83.2(3) 3_565 3_675 ?
O8 Y1 O1 131.9(3) 2_775 3_675 ?
O8 Y1 O1 140.2(3) 1_655 3_675 ?
O1 Y1 O1 79.6(3) 2_765 3_675 ?
O8 Y1 O1 131.9(3) 3_565 . ?
O8 Y1 O1 140.2(3) 2_775 . ?
O8 Y1 O1 83.2(3) 1_655 . ?
O1 Y1 O1 79.6(3) 2_765 . ?
O1 Y1 O1 79.6(3) 3_675 . ?
O8 Y1 O2 64.6(3) 3_565 . ?
O8 Y1 O2 139.1(3) 2_775 . ?
O8 Y1 O2 71.0(3) 1_655 . ?
O1 Y1 O2 137.6(3) 2_765 . ?
O1 Y1 O2 69.3(3) 3_675 . ?
O1 Y1 O2 67.3(3) . . ?
O8 Y1 O2 139.1(3) 3_565 2_765 ?
O8 Y1 O2 71.0(3) 2_775 2_765 ?
O8 Y1 O2 64.6(3) 1_655 2_765 ?
O1 Y1 O2 67.3(3) 2_765 2_765 ?
O1 Y1 O2 137.6(3) 3_675 2_765 ?
O1 Y1 O2 69.3(3) . 2_765 ?
O2 Y1 O2 120.001(4) . 2_765 ?
O8 Y1 O2 71.0(3) 3_565 3_675 ?
O8 Y1 O2 64.6(3) 2_775 3_675 ?
O8 Y1 O2 139.1(3) 1_655 3_675 ?
O1 Y1 O2 69.3(3) 2_765 3_675 ?
O1 Y1 O2 67.3(3) 3_675 3_675 ?
O1 Y1 O2 137.6(3) . 3_675 ?
O2 Y1 O2 120.000(5) . 3_675 ?
O2 Y1 O2 119.999(2) 2_765 3_675 ?
O8 Y1 Y3 97.27(19) 3_565 2_765 ?
O8 Y1 Y3 135.4(2) 2_775 2_765 ?
O8 Y1 Y3 54.0(2) 1_655 2_765 ?
O1 Y1 Y3 118.81(19) 2_765 2_765 ?
O1 Y1 Y3 91.82(17) 3_675 2_765 ?
O1 Y1 Y3 39.51(18) . 2_765 ?
O2 Y1 Y3 38.44(16) . 2_765 ?
O2 Y1 Y3 82.22(16) 2_765 2_765 ?
O2 Y1 Y3 156.71(17) 3_675 2_765 ?
O8 Y1 Y3 54.0(2) 3_565 . ?
O8 Y1 Y3 97.3(2) 2_775 . ?
O8 Y1 Y3 135.4(2) 1_655 . ?
O1 Y1 Y3 91.82(17) 2_765 . ?
O1 Y1 Y3 39.50(18) 3_675 . ?
O1 Y1 Y3 118.81(19) . . ?
O2 Y1 Y3 82.22(16) . . ?
O2 Y1 Y3 156.71(17) 2_765 . ?
O2 Y1 Y3 38.44(16) 3_675 . ?
Y3 Y1 Y3 118.40(2) 2_765 . ?
O8 Y1 Y3 135.4(2) 3_565 3_675 ?
O8 Y1 Y3 54.0(2) 2_775 3_675 ?
O8 Y1 Y3 97.27(19) 1_655 3_675 ?
O1 Y1 Y3 39.50(18) 2_765 3_675 ?
O1 Y1 Y3 118.81(19) 3_675 3_675 ?
O1 Y1 Y3 91.82(17) . 3_675 ?
O2 Y1 Y3 156.71(17) . 3_675 ?
O2 Y1 Y3 38.44(16) 2_765 3_675 ?
O2 Y1 Y3 82.22(16) 3_675 3_675 ?
Y3 Y1 Y3 118.40(2) 2_765 3_675 ?
Y3 Y1 Y3 118.40(2) . 3_675 ?
O2 Y2 O5 69.3(3) . 2_765 ?
O2 Y2 O9 106.7(3) . 5 ?
O5 Y2 O9 75.7(3) 2_765 5 ?
O2 Y2 O3 150.3(2) . . ?
O5 Y2 O3 139.4(3) 2_765 . ?
O9 Y2 O3 80.4(3) 5 . ?
O2 Y2 O1 74.2(3) . 3_675 ?
O5 Y2 O1 121.9(3) 2_765 3_675 ?
O9 Y2 O1 73.5(3) 5 3_675 ?
O3 Y2 O1 80.7(3) . 3_675 ?
O2 Y2 O4 89.2(3) . . ?
O5 Y2 O4 146.3(4) 2_765 . ?
O9 Y2 O4 137.0(3) 5 . ?
O3 Y2 O4 68.2(3) . . ?
O1 Y2 O4 73.0(2) 3_675 . ?
O2 Y2 O3 138.3(3) . 3_665 ?
O5 Y2 O3 75.6(3) 2_765 3_665 ?
O9 Y2 O3 84.9(3) 5 3_665 ?
O3 Y2 O3 69.9(4) . 3_665 ?
O1 Y2 O3 146.1(3) 3_675 3_665 ?
O4 Y2 O3 109.5(3) . 3_665 ?
O2 Y2 O4 82.0(3) . 3_665 ?
O5 Y2 O4 74.5(2) 2_765 3_665 ?
O9 Y2 O4 143.3(3) 5 3_665 ?
O3 Y2 O4 109.8(3) . 3_665 ?
O1 Y2 O4 141.7(3) 3_675 3_665 ?
O4 Y2 O4 77.1(4) . 3_665 ?
O3 Y2 O4 67.3(3) 3_665 3_665 ?
O2 Y2 Y4 173.51(18) . 4_665 ?
O5 Y2 Y4 104.2(2) 2_765 4_665 ?
O9 Y2 Y4 71.0(2) 5 4_665 ?
O3 Y2 Y4 36.06(18) . 4_665 ?
O1 Y2 Y4 110.4(2) 3_675 4_665 ?
O4 Y2 Y4 96.5(2) . 4_665 ?
O3 Y2 Y4 36.35(17) 3_665 4_665 ?
O4 Y2 Y4 96.2(2) 3_665 4_665 ?
O2 Y2 Y3 34.69(19) . 2_765 ?
O5 Y2 Y3 37.8(2) 2_765 2_765 ?
O9 Y2 Y3 82.11(19) 5 2_765 ?
O3 Y2 Y3 161.8(2) . 2_765 ?
O1 Y2 Y3 89.67(18) 3_675 2_765 ?
O4 Y2 Y3 123.7(2) . 2_765 ?
O3 Y2 Y3 113.34(18) 3_665 2_765 ?
O4 Y2 Y3 87.27(19) 3_665 2_765 ?
Y4 Y2 Y3 139.24(4) 4_665 2_765 ?
O2 Y2 Y3 70.14(17) . 3_665 ?
O5 Y2 Y3 37.5(2) 2_765 3_665 ?
O9 Y2 Y3 111.34(18) 5 3_665 ?
O3 Y2 Y3 135.13(18) . 3_665 ?
O1 Y2 Y3 143.83(19) 3_675 3_665 ?
O4 Y2 Y3 111.6(2) . 3_665 ?
O3 Y2 Y3 68.37(18) 3_665 3_665 ?
O4 Y2 Y3 37.02(18) 3_665 3_665 ?
Y4 Y2 Y3 104.72(3) 4_665 3_665 ?
Y3 Y2 Y3 57.13(3) 2_765 3_665 ?
O2 Y2 Y3 81.99(17) . . ?
O5 Y2 Y3 149.8(2) 2_765 . ?
O9 Y2 Y3 105.07(18) 5 . ?
O3 Y2 Y3 68.40(18) . . ?
O1 Y2 Y3 36.53(18) 3_675 . ?
O4 Y2 Y3 36.64(18) . . ?
O3 Y2 Y3 134.54(18) 3_665 . ?
O4 Y2 Y3 111.5(2) 3_665 . ?
Y4 Y2 Y3 104.44(3) 4_665 . ?
Y3 Y2 Y3 111.95(4) 2_765 . ?
Y3 Y2 Y3 138.97(4) 3_665 . ?
O6 Y3 O2 97.8(2) . 3_675 ?
O6 Y3 O4 119.7(2) . . ?
O2 Y3 O4 132.8(3) 3_675 . ?
O6 Y3 O7 70.3(3) . 3_565 ?
O2 Y3 O7 81.1(3) 3_675 3_565 ?
O4 Y3 O7 85.6(3) . 3_565 ?
O6 Y3 O1 164.7(3) . 3_675 ?
O2 Y3 O1 72.7(3) 3_675 3_675 ?
O4 Y3 O1 74.7(2) . 3_675 ?
O7 Y3 O1 118.6(3) 3_565 3_675 ?
O6 Y3 O5 75.6(3) . 3_565 ?
O2 Y3 O5 146.7(3) 3_675 3_565 ?
O4 Y3 O5 75.0(3) . 3_565 ?
O7 Y3 O5 124.7(3) 3_565 3_565 ?
O1 Y3 O5 105.5(3) 3_675 3_565 ?
O6 Y3 O5 75.4(3) . . ?
O2 Y3 O5 68.4(3) 3_675 . ?
O4 Y3 O5 144.1(4) . . ?
O7 Y3 O5 129.9(3) 3_565 . ?
O1 Y3 O5 89.7(3) 3_675 . ?
O5 Y3 O5 78.4(4) 3_565 . ?
O6 Y3 Y3 36.47(16) . 3_565 ?
O2 Y3 Y3 132.29(18) 3_675 3_565 ?
O4 Y3 Y3 92.50(17) . 3_565 ?
O7 Y3 Y3 90.10(17) 3_565 3_565 ?
O1 Y3 Y3 146.71(19) 3_675 3_565 ?
O5 Y3 Y3 41.3(2) 3_565 3_565 ?
O5 Y3 Y3 83.01(17) . 3_565 ?
O6 Y3 Y3 36.47(16) . 2_665 ?
O2 Y3 Y3 73.76(18) 3_675 2_665 ?
O4 Y3 Y3 152.50(17) . 2_665 ?
O7 Y3 Y3 93.47(18) 3_565 2_665 ?
O1 Y3 Y3 128.21(18) 3_675 2_665 ?
O5 Y3 Y3 83.14(18) 3_565 2_665 ?
O5 Y3 Y3 41.1(2) . 2_665 ?
Y3 Y3 Y3 60.0 3_565 2_665 ?
O6 Y3 Y1 136.7(2) . . ?
O2 Y3 Y1 43.48(17) 3_675 . ?
O4 Y3 Y1 90.13(17) . . ?
O7 Y3 Y1 82.77(18) 3_565 . ?
O1 Y3 Y1 41.1(2) 3_675 . ?
O5 Y3 Y1 146.5(2) 3_565 . ?
O5 Y3 Y1 99.10(18) . . ?
Y3 Y3 Y1 172.19(5) 3_565 . ?
Y3 Y3 Y1 117.07(4) 2_665 . ?
O6 Y3 Y4 33.8(3) . . ?
O2 Y3 Y4 87.8(2) 3_675 . ?
O4 Y3 Y4 107.3(2) . . ?
O7 Y3 Y4 36.67(17) 3_565 . ?
O1 Y3 Y4 152.3(2) 3_675 . ?
O5 Y3 Y4 101.6(2) 3_565 . ?
O5 Y3 Y4 101.4(2) . . ?
Y3 Y3 Y4 60.65(3) 3_565 . ?
Y3 Y3 Y4 60.65(3) 2_665 . ?
Y1 Y3 Y4 111.54(6) . . ?
O6 Y3 Y2 96.86(11) . 3_675 ?
O2 Y3 Y2 34.9(2) 3_675 3_675 ?
O4 Y3 Y2 143.0(2) . 3_675 ?
O7 Y3 Y2 113.8(2) 3_565 3_675 ?
O1 Y3 Y2 68.40(17) 3_675 3_675 ?
O5 Y3 Y2 112.46(19) 3_565 3_675 ?
O5 Y3 Y2 36.63(18) . 3_675 ?
Y3 Y3 Y2 117.36(3) 3_565 3_675 ?
Y3 Y3 Y2 61.46(3) 2_665 3_675 ?
Y1 Y3 Y2 63.33(3) . 3_675 ?
Y4 Y3 Y2 106.33(3) . 3_675 ?
O6 Y4 O3 136.0(2) . 4_664 ?
O6 Y4 O3 136.0(2) . 5_564 ?
O3 Y4 O3 74.0(3) 4_664 5_564 ?
O6 Y4 O3 136.0(2) . 6_554 ?
O3 Y4 O3 74.0(3) 4_664 6_554 ?
O3 Y4 O3 74.0(3) 5_564 6_554 ?
O6 Y4 O7 72.3(2) . . ?
O3 Y4 O7 151.5(3) 4_664 . ?
O3 Y4 O7 81.0(3) 5_564 . ?
O3 Y4 O7 86.2(3) 6_554 . ?
O6 Y4 O7 72.3(2) . 2_665 ?
O3 Y4 O7 86.2(3) 4_664 2_665 ?
O3 Y4 O7 151.5(3) 5_564 2_665 ?
O3 Y4 O7 81.0(3) 6_554 2_665 ?
O7 Y4 O7 111.2(2) . 2_665 ?
O6 Y4 O7 72.3(2) . 3_565 ?
O3 Y4 O7 81.0(3) 4_664 3_565 ?
O3 Y4 O7 86.2(3) 5_564 3_565 ?
O3 Y4 O7 151.5(3) 6_554 3_565 ?
O7 Y4 O7 111.2(2) . 3_565 ?
O7 Y4 O7 111.2(2) 2_665 3_565 ?
O6 Y4 Y3 34.47(3) . . ?
O3 Y4 Y3 113.0(2) 4_664 . ?
O3 Y4 Y3 113.7(2) 5_564 . ?
O3 Y4 Y3 170.4(2) 6_554 . ?
O7 Y4 Y3 89.3(2) . . ?
O7 Y4 Y3 92.7(2) 2_665 . ?
O7 Y4 Y3 37.9(2) 3_565 . ?
O6 Y4 Y3 34.47(3) . 3_565 ?
O3 Y4 Y3 113.7(2) 4_664 3_565 ?
O3 Y4 Y3 170.4(2) 5_564 3_565 ?
O3 Y4 Y3 113.0(2) 6_554 3_565 ?
O7 Y4 Y3 92.7(2) . 3_565 ?
O7 Y4 Y3 37.9(2) 2_665 3_565 ?
O7 Y4 Y3 89.3(2) 3_565 3_565 ?
Y3 Y4 Y3 58.69(5) . 3_565 ?
O6 Y4 Y3 34.47(3) . 2_665 ?
O3 Y4 Y3 170.4(2) 4_664 2_665 ?
O3 Y4 Y3 113.0(2) 5_564 2_665 ?
O3 Y4 Y3 113.7(2) 6_554 2_665 ?
O7 Y4 Y3 37.9(2) . 2_665 ?
O7 Y4 Y3 89.3(2) 2_665 2_665 ?
O7 Y4 Y3 92.7(2) 3_565 2_665 ?
Y3 Y4 Y3 58.69(5) . 2_665 ?
Y3 Y4 Y3 58.69(5) 3_565 2_665 ?
O6 Y4 Y2 143.39(3) . 4_664 ?
O3 Y4 Y2 37.76(19) 4_664 4_664 ?
O3 Y4 Y2 80.6(2) 5_564 4_664 ?
O3 Y4 Y2 38.90(19) 6_554 4_664 ?
O7 Y4 Y2 125.1(2) . 4_664 ?
O7 Y4 Y2 71.3(2) 2_665 4_664 ?
O7 Y4 Y2 118.6(2) 3_565 4_664 ?
Y3 Y4 Y2 145.16(2) . 4_664 ?
Y3 Y4 Y2 108.94(2) 3_565 4_664 ?
Y3 Y4 Y2 147.16(3) 2_665 4_664 ?
O6 Y4 Y2 143.39(3) . 6_554 ?
O3 Y4 Y2 80.6(2) 4_664 6_554 ?
O3 Y4 Y2 38.9(2) 5_564 6_554 ?
O3 Y4 Y2 37.76(19) 6_554 6_554 ?
O7 Y4 Y2 71.3(2) . 6_554 ?
O7 Y4 Y2 118.6(2) 2_665 6_554 ?
O7 Y4 Y2 125.1(2) 3_565 6_554 ?
Y3 Y4 Y2 147.16(3) . 6_554 ?
Y3 Y4 Y2 145.16(2) 3_565 6_554 ?
Y3 Y4 Y2 108.94(2) 2_665 6_554 ?
Y2 Y4 Y2 62.19(6) 4_664 6_554 ?
Y3 O1 Y2 106.5(3) 2_765 2_765 ?
Y3 O1 Y1 99.4(3) 2_765 . ?
Y2 O1 Y1 108.4(3) 2_765 . ?
Y3 O2 Y2 110.4(4) 2_765 . ?
Y3 O2 Y1 98.1(3) 2_765 . ?
Y2 O2 Y1 107.2(3) . . ?
Y4 O3 Y2 106.2(3) 4_665 . ?
Y4 O3 Y2 104.8(3) 4_665 2_655 ?
Y2 O3 Y2 106.7(3) . 2_655 ?
Y3 O4 Y2 105.5(3) . . ?
Y3 O4 Y2 104.4(3) . 2_655 ?
Y2 O4 Y2 104.9(4) . 2_655 ?
Y2 O5 Y3 105.9(3) 3_675 2_665 ?
Y2 O5 Y3 105.5(3) 3_675 . ?
Y3 O5 Y3 97.7(3) 2_665 . ?
Y4 O6 Y3 111.8(3) . 3_565 ?
Y4 O6 Y3 111.8(3) . . ?
Y3 O6 Y3 107.1(3) 3_565 . ?
Y4 O6 Y3 111.8(3) . 2_665 ?
Y3 O6 Y3 107.1(3) 3_565 2_665 ?
Y3 O6 Y3 107.1(3) . 2_665 ?
C1 O7 Y4 136.0(8) . . ?
C1 O7 Y3 113.3(7) . 2_665 ?
Y4 O7 Y3 105.4(3) . 2_665 ?
C1 O8 Y1 148.3(7) . 1_455 ?
C1 O9 Y2 136.4(6) . 6_554 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.132
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.253
