# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1048230'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H9 Dy N3 O6'
_chemical_formula_weight         441.71

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'
Dy Dy -0.1892 4.4098 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.6720(10)
_cell_length_b                   7.3130(10)
_cell_length_c                   12.4810(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2960(10)
_cell_angle_gamma                90.00
_cell_volume                     1244.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4927
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    6.039
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3027
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6510
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         26.01
_reflns_number_total             2428
_reflns_number_gt                2281
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0194P)²+2.6616P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2428
_refine_ls_number_parameters     200
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.067
_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 0.1823(2) 0.5944(4) 0.3392(2) 0.0162(6) Uani 1 1 d . . .
C2 C 0.2634(2) 0.6438(4) 0.4251(3) 0.0184(6) Uani 1 1 d . . .
C3 C 0.2476(2) 0.6254(5) 0.5325(3) 0.0298(8) Uani 1 1 d . . .
H3A H 0.1873 0.5880 0.5547 0.036 Uiso 1 1 calc R . .
C4 C 0.3255(3) 0.6652(6) 0.6053(3) 0.0342(8) Uani 1 1 d . . .
H4A H 0.3165 0.6585 0.6783 0.041 Uiso 1 1 calc R . .
C5 C 0.4213(2) 0.7242(4) 0.4687(3) 0.0200(7) Uani 1 1 d . . .
C6 C 0.5202(3) 0.7734(5) 0.4344(3) 0.0224(7) Uani 1 1 d . . .
C7 C 0.5417(3) 0.7767(6) 0.3284(3) 0.0357(9) Uani 1 1 d . . .
H7A H 0.4938 0.7489 0.2739 0.043 Uiso 1 1 calc R . .
C8 C 0.6359(3) 0.8221(7) 0.3043(3) 0.0451(11) Uani 1 1 d . . .
H8A H 0.6517 0.8278 0.2331 0.054 Uiso 1 1 calc R . .
C9 C 0.7060(3) 0.8586(6) 0.3864(3) 0.0362(9) Uani 1 1 d . . .
H9A H 0.7695 0.8850 0.3692 0.043 Uiso 1 1 calc R . .
C10 C 0.5952(2) 0.8172(5) 0.5124(3) 0.0256(7) Uani 1 1 d . . .
H10A H 0.5809 0.8181 0.5841 0.031 Uiso 1 1 calc R . .
C11 C -0.0118(2) 0.5867(4) -0.0343(2) 0.0143(6) Uani 1 1 d . . .
Dy1 Dy -0.025602(9) 0.740986(16) 0.204388(10) 0.01167(7) Uani 1 1 d . . .
N1 N 0.34950(19) 0.6959(4) 0.3913(2) 0.0201(5) Uani 1 1 d . . .
N2 N 0.4134(2) 0.7129(5) 0.5748(3) 0.0295(7) Uani 1 1 d . . .
N3 N 0.6869(2) 0.8578(4) 0.4889(2) 0.0297(7) Uani 1 1 d . . .
O1 O 0.14346(17) 0.7188(3) 0.2823(2) 0.0206(5) Uani 1 1 d . . .
O2 O 0.16153(16) 0.4296(3) 0.3349(2) 0.0268(5) Uani 1 1 d . . .
O3 O -0.0114(2) 0.7362(3) 0.01360(19) 0.0241(6) Uani 1 1 d . . .
O5 O 0.04214(15) 1.0211(3) 0.17062(16) 0.0157(4) Uani 1 1 d D . .
O6 O -0.16653(19) 0.5698(3) 0.1433(3) 0.0392(7) Uani 1 1 d D . .
O4 O -0.02892(15) 0.5613(3) -0.13427(15) 0.0154(4) Uani 1 1 d . . .
H6A H -0.222(2) 0.597(5) 0.100(3) 0.047(8) Uiso 1 1 d D . .
H6B H -0.170(3) 0.448(3) 0.164(3) 0.047(8) Uiso 1 1 d D . .
H5A H 0.055(3) 1.065(6) 0.106(2) 0.047(8) Uiso 1 1 d 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 O2 1.238(4) . ?
C1 O1 1.248(4) . ?
C1 C2 1.526(4) . ?
C2 N1 1.336(4) . ?
C2 C3 1.381(5) . ?
C3 C4 1.377(5) . ?
C4 N2 1.334(5) . ?
C5 N2 1.339(5) . ?
C5 N1 1.342(4) . ?
C5 C6 1.492(5) . ?
C6 C7 1.377(6) . ?
C6 C10 1.398(5) . ?
C7 C8 1.385(6) . ?
C8 C9 1.376(5) . ?
C9 N3 1.325(5) . ?
C10 N3 1.342(4) . ?
C11 O3 1.246(3) . ?
C11 O4 1.266(3) . ?
C11 C11 1.550(5) 3_565 ?
Dy1 O5 2.264(2) 2_545 ?
Dy1 O5 2.300(2) . ?
Dy1 O2 2.337(2) 2 ?
Dy1 O6 2.375(2) . ?
Dy1 O3 2.404(2) . ?
Dy1 O1 2.445(2) . ?
Dy1 O4 2.4821(19) 4_576 ?
Dy1 O4 2.511(2) 3_565 ?
Dy1 Dy1 3.8778(5) 2 ?
Dy1 Dy1 3.8778(5) 2_545 ?
O2 Dy1 2.337(2) 2_545 ?
O5 Dy1 2.264(2) 2 ?
O4 Dy1 2.4821(19) 4_575 ?
O4 Dy1 2.511(2) 3_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
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 114.4(3) . . ?
O1 C1 C2 118.9(3) . . ?
N1 C2 C3 122.7(3) . . ?
N1 C2 C1 117.2(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 116.8(3) . . ?
N2 C4 C3 122.4(3) . . ?
N2 C5 N1 126.4(3) . . ?
N2 C5 C6 116.2(3) . . ?
N1 C5 C6 117.4(3) . . ?
C7 C6 C10 117.9(3) . . ?
C7 C6 C5 122.9(3) . . ?
C10 C6 C5 119.2(3) . . ?
C6 C7 C8 118.8(4) . . ?
C9 C8 C7 119.5(4) . . ?
N3 C9 C8 122.8(3) . . ?
N3 C10 C6 123.2(3) . . ?
O3 C11 O4 126.5(3) . . ?
O3 C11 C11 117.4(3) . 3_565 ?
O4 C11 C11 116.0(3) . 3_565 ?
O5 Dy1 O5 145.23(3) 2_545 . ?
O5 Dy1 O2 116.43(9) 2_545 2 ?
O5 Dy1 O2 76.15(8) . 2 ?
O5 Dy1 O6 74.10(8) 2_545 . ?
O5 Dy1 O6 137.64(8) . . ?
O2 Dy1 O6 68.32(9) 2 . ?
O5 Dy1 O3 133.80(7) 2_545 . ?
O5 Dy1 O3 76.57(7) . . ?
O2 Dy1 O3 85.57(9) 2 . ?
O6 Dy1 O3 78.37(10) . . ?
O5 Dy1 O1 79.57(8) 2_545 . ?
O5 Dy1 O1 75.55(7) . . ?
O2 Dy1 O1 146.72(7) 2 . ?
O6 Dy1 O1 144.35(8) . . ?
O3 Dy1 O1 104.40(9) . . ?
O5 Dy1 O4 81.13(7) 2_545 4_576 ?
O5 Dy1 O4 70.25(7) . 4_576 ?
O2 Dy1 O4 76.34(8) 2 4_576 ?
O6 Dy1 O4 120.24(10) . 4_576 ?
O3 Dy1 O4 145.07(6) . 4_576 ?
O1 Dy1 O4 77.90(7) . 4_576 ?
O5 Dy1 O4 70.27(7) 2_545 3_565 ?
O5 Dy1 O4 125.88(7) . 3_565 ?
O2 Dy1 O4 134.32(7) 2 3_565 ?
O6 Dy1 O4 71.27(9) . 3_565 ?
O3 Dy1 O4 66.04(6) . 3_565 ?
O1 Dy1 O4 77.50(7) . 3_565 ?
O4 Dy1 O4 145.02(5) 4_576 3_565 ?
O5 Dy1 Dy1 119.52(5) 2_545 2 ?
O5 Dy1 Dy1 31.54(5) . 2 ?
O2 Dy1 Dy1 68.17(5) 2 2 ?
O6 Dy1 Dy1 135.69(7) . 2 ?
O3 Dy1 Dy1 106.16(5) . 2 ?
O1 Dy1 Dy1 78.55(5) . 2 ?
O4 Dy1 Dy1 39.33(5) 4_576 2 ?
O4 Dy1 Dy1 151.72(5) 3_565 2 ?
O5 Dy1 Dy1 32.10(5) 2_545 2_545 ?
O5 Dy1 Dy1 145.82(5) . 2_545 ?
O2 Dy1 Dy1 137.86(6) 2 2_545 ?
O6 Dy1 Dy1 73.82(6) . 2_545 ?
O3 Dy1 Dy1 104.54(5) . 2_545 ?
O1 Dy1 Dy1 71.10(5) . 2_545 ?
O4 Dy1 Dy1 108.96(5) 4_576 2_545 ?
O4 Dy1 Dy1 38.78(4) 3_565 2_545 ?
Dy1 Dy1 Dy1 141.103(9) 2 2_545 ?
C2 N1 C5 115.6(3) . . ?
C4 N2 C5 116.1(3) . . ?
C9 N3 C10 117.8(3) . . ?
C1 O1 Dy1 128.63(19) . . ?
C1 O2 Dy1 139.5(2) . 2_545 ?
C11 O3 Dy1 119.34(18) . . ?
Dy1 O5 Dy1 116.36(9) 2 . ?
C11 O4 Dy1 134.50(18) . 4_575 ?
C11 O4 Dy1 115.77(17) . 3_565 ?
Dy1 O4 Dy1 101.89(7) 4_575 3_565 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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 1048231'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H9 N3 O6 Y'
_chemical_formula_weight         368.12

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'
Y Y -2.7962 3.5667 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.6550(10)
_cell_length_b                   7.2780(10)
_cell_length_c                   12.4280(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4240(10)
_cell_angle_gamma                90.00
_cell_volume                     1231.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3105
_exptl_absorpt_correction_T_max  0.5983
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6473
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         26.02
_reflns_number_total             2406
_reflns_number_gt                2110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0454P)²+0.7155P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2406
_refine_ls_number_parameters     200
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.087
_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 0.18199(17) 0.5934(3) 0.3373(2) 0.0175(5) Uani 1 1 d . . .
C2 C 0.26233(18) 0.6429(3) 0.4240(2) 0.0191(5) Uani 1 1 d . . .
C3 C 0.2462(2) 0.6258(4) 0.5314(2) 0.0311(7) Uani 1 1 d . . .
H3A H 0.1857 0.5888 0.5536 0.037 Uiso 1 1 calc R . .
C4 C 0.3245(2) 0.6664(5) 0.6046(2) 0.0351(7) Uani 1 1 d . . .
H4A H 0.3154 0.6612 0.6780 0.042 Uiso 1 1 calc R . .
C5 C 0.4206(2) 0.7240(4) 0.4683(2) 0.0207(6) Uani 1 1 d . . .
C6 C 0.5197(2) 0.7719(4) 0.4341(2) 0.0229(6) Uani 1 1 d . . .
C7 C 0.5415(2) 0.7757(5) 0.3279(3) 0.0371(8) Uani 1 1 d . . .
H7A H 0.4935 0.7484 0.2731 0.045 Uiso 1 1 calc R . .
C8 C 0.6359(2) 0.8209(6) 0.3038(3) 0.0457(9) Uani 1 1 d . . .
H8A H 0.6521 0.8269 0.2326 0.055 Uiso 1 1 calc R . .
C9 C 0.7054(2) 0.8568(5) 0.3877(3) 0.0374(7) Uani 1 1 d . . .
H9A H 0.7692 0.8830 0.3712 0.045 Uiso 1 1 calc R . .
C10 C 0.5943(2) 0.8157(4) 0.5122(2) 0.0264(6) Uani 1 1 d . . .
H10A H 0.5795 0.8171 0.5840 0.032 Uiso 1 1 calc R . .
C11 C -0.01152(17) 0.5868(3) -0.03390(18) 0.0153(5) Uani 1 1 d . . .
Y1 Y -0.025796(16) 0.74044(3) 0.204427(17) 0.01279(11) Uani 1 1 d . . .
N1 N 0.34863(16) 0.6955(3) 0.39014(18) 0.0212(5) Uani 1 1 d . . .
N2 N 0.41243(19) 0.7126(4) 0.5742(2) 0.0296(6) Uani 1 1 d . . .
N3 N 0.68602(17) 0.8560(4) 0.4900(2) 0.0313(6) Uani 1 1 d . . .
O1 O 0.14263(13) 0.7184(2) 0.28035(16) 0.0208(4) Uani 1 1 d . . .
O2 O 0.16138(13) 0.4279(3) 0.33287(17) 0.0282(5) Uani 1 1 d . . .
O3 O -0.01204(17) 0.7362(2) 0.01417(15) 0.0249(5) Uani 1 1 d . . .
O5 O 0.04143(13) 1.0209(2) 0.17078(13) 0.0165(4) Uani 1 1 d D . .
O6 O -0.16567(15) 0.5697(3) 0.1430(2) 0.0400(6) Uani 1 1 d D . .
O4 O -0.02828(12) 0.5621(2) -0.13456(12) 0.0159(4) Uani 1 1 d . . .
H6A H -0.2225(18) 0.588(4) 0.100(2) 0.053(7) Uiso 1 1 d D . .
H6B H -0.172(2) 0.455(3) 0.178(3) 0.053(7) Uiso 1 1 d D . .
H5A H 0.043(3) 1.062(5) 0.1052(18) 0.053(7) Uiso 1 1 d 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 O2 1.238(3) . ?
C1 O1 1.248(3) . ?
C1 C2 1.520(3) . ?
C2 N1 1.337(3) . ?
C2 C3 1.375(4) . ?
C3 C4 1.382(4) . ?
C4 N2 1.330(4) . ?
C5 N2 1.331(4) . ?
C5 N1 1.344(3) . ?
C5 C6 1.491(4) . ?
C6 C7 1.375(5) . ?
C6 C10 1.389(4) . ?
C7 C8 1.386(5) . ?
C8 C9 1.379(4) . ?
C9 N3 1.319(4) . ?
C10 N3 1.336(4) . ?
C11 O3 1.241(3) . ?
C11 O4 1.267(3) . ?
C11 C11 1.538(5) 3_565 ?
Y1 O5 2.2481(16) 2_545 ?
Y1 O5 2.2901(17) . ?
Y1 O2 2.3176(18) 2 ?
Y1 O6 2.3559(19) . ?
Y1 O3 2.3866(19) . ?
Y1 O1 2.4229(18) . ?
Y1 O4 2.4660(16) 4_576 ?
Y1 O4 2.4993(17) 3_565 ?
Y1 Y1 3.8599(5) 2 ?
Y1 Y1 3.8599(5) 2_545 ?
O2 Y1 2.3176(18) 2_545 ?
O5 Y1 2.2481(16) 2 ?
O4 Y1 2.4660(16) 4_575 ?
O4 Y1 2.4993(17) 3_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
O2 C1 O1 126.7(2) . . ?
O2 C1 C2 114.3(2) . . ?
O1 C1 C2 119.0(2) . . ?
N1 C2 C3 122.9(2) . . ?
N1 C2 C1 116.7(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 116.5(3) . . ?
N2 C4 C3 122.5(3) . . ?
N2 C5 N1 126.3(3) . . ?
N2 C5 C6 116.3(3) . . ?
N1 C5 C6 117.3(3) . . ?
C7 C6 C10 117.7(3) . . ?
C7 C6 C5 123.1(3) . . ?
C10 C6 C5 119.2(3) . . ?
C6 C7 C8 119.1(3) . . ?
C9 C8 C7 118.6(3) . . ?
N3 C9 C8 123.3(3) . . ?
N3 C10 C6 123.7(3) . . ?
O3 C11 O4 126.3(2) . . ?
O3 C11 C11 117.7(3) . 3_565 ?
O4 C11 C11 116.0(3) . 3_565 ?
O5 Y1 O5 145.10(3) 2_545 . ?
O5 Y1 O2 116.06(7) 2_545 2 ?
O5 Y1 O2 76.35(6) . 2 ?
O5 Y1 O6 74.40(7) 2_545 . ?
O5 Y1 O6 137.50(7) . . ?
O2 Y1 O6 68.31(8) 2 . ?
O5 Y1 O3 133.88(6) 2_545 . ?
O5 Y1 O3 76.55(6) . . ?
O2 Y1 O3 86.11(7) 2 . ?
O6 Y1 O3 78.21(8) . . ?
O5 Y1 O1 79.75(6) 2_545 . ?
O5 Y1 O1 75.43(6) . . ?
O2 Y1 O1 146.78(6) 2 . ?
O6 Y1 O1 144.37(6) . . ?
O3 Y1 O1 103.89(7) . . ?
O5 Y1 O4 81.16(6) 2_545 4_576 ?
O5 Y1 O4 70.09(6) . 4_576 ?
O2 Y1 O4 76.03(6) 2 4_576 ?
O6 Y1 O4 120.59(8) . 4_576 ?
O3 Y1 O4 144.95(5) . 4_576 ?
O1 Y1 O4 78.15(6) . 4_576 ?
O5 Y1 O4 70.12(6) 2_545 3_565 ?
O5 Y1 O4 126.06(6) . 3_565 ?
O2 Y1 O4 134.58(6) 2 3_565 ?
O6 Y1 O4 71.13(7) . 3_565 ?
O3 Y1 O4 66.20(5) . 3_565 ?
O1 Y1 O4 77.28(6) . 3_565 ?
O4 Y1 O4 144.91(4) 4_576 3_565 ?
O5 Y1 Y1 119.50(4) 2_545 2 ?
O5 Y1 Y1 31.40(4) . 2 ?
O2 Y1 Y1 68.20(5) 2 2 ?
O6 Y1 Y1 135.84(6) . 2 ?
O3 Y1 Y1 106.05(4) . 2 ?
O1 Y1 Y1 78.58(4) . 2 ?
O4 Y1 Y1 39.29(4) 4_576 2 ?
O4 Y1 Y1 151.69(4) 3_565 2 ?
O5 Y1 Y1 32.06(4) 2_545 2_545 ?
O5 Y1 Y1 145.83(4) . 2_545 ?
O2 Y1 Y1 137.61(5) 2 2_545 ?
O6 Y1 Y1 73.92(5) . 2_545 ?
O3 Y1 Y1 104.59(4) . 2_545 ?
O1 Y1 Y1 71.15(4) . 2_545 ?
O4 Y1 Y1 108.96(4) 4_576 2_545 ?
O4 Y1 Y1 38.67(4) 3_565 2_545 ?
Y1 Y1 Y1 141.046(13) 2 2_545 ?
C2 N1 C5 115.4(2) . . ?
C4 N2 C5 116.3(2) . . ?
C9 N3 C10 117.5(2) . . ?
C1 O1 Y1 128.57(16) . . ?
C1 O2 Y1 139.23(16) . 2_545 ?
C11 O3 Y1 119.49(15) . . ?
Y1 O5 Y1 116.54(7) 2 . ?
C11 O4 Y1 134.89(15) . 4_575 ?
C11 O4 Y1 115.62(14) . 3_565 ?
Y1 O4 Y1 102.04(6) 4_575 3_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.090
