#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2001

data_q020 

_database_code_CSD	162531

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Bligh, S.'
'Choi, Nick'
'Evagorou, Evagoras G.'
'McPartlin, M.'
'White, Kenneth N.'

_publ_contact_author_name     	'Dr S Bligh'  
_publ_contact_author_address 
;
Dr S Bligh
School of Biological & Applied Sciences
University of North London
166-220 Holloway Road
London
N7 8BD
UNITED KINGDOM
;

_publ_contact_author_email       'A.BLIGH@UNL.AC.UK'


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C52 H78 N16 O22 Y2' 
_chemical_formula_weight          1457.12 

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' 
'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' 
'Y'  'Y'  -2.7962   3.5667 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Aba2

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

_cell_length_a                    16.677(3) 
_cell_length_b                    20.114(4) 
_cell_length_c                    18.724(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6281(1) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.541 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3024 
_exptl_absorpt_coefficient_mu     1.928 
_exptl_absorpt_correction_type    semi-empirical
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    psi-scans

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   Philips PW1100
_diffrn_measurement_method        theta/2theta
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   5 h 
_diffrn_standards_decay_%         0.1
_diffrn_reflns_number             2517(skipping mode) 
_diffrn_reflns_av_R_equivalents   not recorded 
_diffrn_reflns_av_sigmaI/netI     0.0848 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          3.17 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              2517 
_reflns_number_gt                 2226 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        PW1100 diffractometer software
_computing_cell_refinement        PW1100 diffractometer software 
_computing_data_reduction         PW1100 data reduction program DRED 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     Siemens SHELXTL
_computing_publication_material   Siemens SHELXTL

_refine_special_details 
; 
Refinement of F^2^ against ALL RECORDED reflections. Data originally 
collected using a 'skipping mode' for refinement with SHELX76. Despite the  
incomplete data set more satisfactory refinement was obtained by refinement
based on  F^2^. The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F. 
; 


_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^)+(0.0907P)^2^+86.6030P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00(4) 
_refine_ls_number_reflns          2517 
_refine_ls_number_parameters      312 
_refine_ls_number_restraints      105 
_refine_ls_R_factor_all           0.0794 
_refine_ls_R_factor_gt            0.0693 
_refine_ls_wR_factor_ref          0.1754 
_refine_ls_wR_factor_gt           0.1658 
_refine_ls_goodness_of_fit_ref    1.093 
_refine_ls_restrained_S_all       1.415 
_refine_ls_shift/su_max           3.787 
_refine_ls_shift/su_mean          0.277 

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 0.0000 0.0000 0.01939(13) 0.0337(11) Uani 1 2 d SD . . 
Y2 Y 0.0000 0.0000 -0.17869(13) 0.0320(10) Uani 1 2 d SD . . 
O1 O -0.0387(7) -0.0531(5) -0.0796(4) 0.033(3) Uani 1 1 d D . . 
O1W O 0.0000 0.0000 0.1443(8) 0.052(8) Uani 1 2 d SD . . 
O2W O 0.0000 0.0000 -0.3036(8) 0.056(9) Uani 1 2 d SD . . 
N2A N 0.1237(8) 0.0783(8) 0.0591(11) 0.043(5) Uani 1 1 d D . . 
N2B N -0.1447(8) 0.0445(8) 0.0100(11) 0.040(5) Uani 1 1 d D . . 
N1E N -0.0270(9) 0.1234(7) 0.0549(11) 0.034(5) Uani 1 1 d D . . 
C1E C -0.0580(12) 0.2540(12) 0.0888(14) 0.055(7) Uiso 1 1 d D . . 
H1E H -0.0689 0.2976 0.1021 0.080 Uiso 1 1 calc R . . 
C2A C 0.0180(13) 0.2306(9) 0.0942(14) 0.053(7) Uiso 1 1 d D . . 
H2A H 0.0599 0.2576 0.1094 0.080 Uiso 1 1 calc R . . 
C3A C 0.0302(11) 0.1650(9) 0.0761(14) 0.042(5) Uiso 1 1 d D . . 
C4A C 0.1131(12) 0.1373(9) 0.0797(14) 0.041(6) Uiso 1 1 d D . . 
H4A H 0.1556 0.1628 0.0967 0.080 Uiso 1 1 calc R . . 
C5A C 0.2079(11) 0.0534(10) 0.0554(13) 0.046(6) Uiso 1 1 d D . . 
H5A H 0.224(15) 0.034(11) 0.112(15) 0.080 Uiso 1 1 d . . . 
C6A C 0.2724(12) 0.1066(10) 0.0475(16) 0.056(7) Uiso 1 1 d D . . 
H6A1 H 0.2577 0.1361 0.0086 0.080 Uiso 1 1 calc R . . 
H6A2 H 0.2743 0.1328 0.0909 0.080 Uiso 1 1 calc R . . 
C7A C 0.3560(16) 0.0782(15) 0.0328(18) 0.068(9) Uiso 1 1 d D . . 
H7A1 H 0.385(16) 0.119(13) -0.002(15) 0.080 Uiso 1 1 d . . . 
H7A2 H 0.366(15) 0.054(12) 0.073(16) 0.080 Uiso 1 1 d . . . 
C2B C -0.1185(13) 0.2148(9) 0.0644(13) 0.047(6) Uiso 1 1 d D . . 
H2B H -0.1706 0.2308 0.0597 0.080 Uiso 1 1 calc R . . 
C3B C -0.0991(11) 0.1501(8) 0.0467(13) 0.035(5) Uiso 1 1 d D . . 
C4B C -0.1631(13) 0.1036(9) 0.0265(13) 0.043(5) Uiso 1 1 d D . . 
H4B H -0.2164 0.1173 0.0258 0.080 Uiso 1 1 calc R . . 
C5B C -0.2082(10) -0.0047(10) -0.0079(11) 0.040(5) Uiso 1 1 d D . . 
H5B H -0.203(13) -0.023(10) -0.066(14) 0.080 Uiso 1 1 d . . . 
C6B C -0.2908(12) 0.0253(11) -0.0166(15) 0.057(7) Uiso 1 1 d D . . 
H6B1 H -0.2912 0.0539 -0.0583 0.080 Uiso 1 1 calc R . . 
H6B2 H -0.3029 0.0525 0.0248 0.080 Uiso 1 1 calc R . . 
C7B C -0.3554(16) -0.0280(12) -0.0249(16) 0.061(7) Uiso 1 1 d D . . 
H7B1 H -0.404(16) -0.015(11) -0.034(14) 0.080 Uiso 1 1 d . . . 
H7B2 H -0.347(14) -0.046(11) -0.094(13) 0.080 Uiso 1 1 d . . . 
N2D N -0.0253(11) -0.1275(7) -0.2182(12) 0.043(6) Uani 1 1 d D . . 
N2C N -0.1139(9) 0.0859(7) -0.1681(10) 0.038(5) Uani 1 1 d D . . 
N1F N -0.1450(9) -0.0372(7) -0.2123(11) 0.041(5) Uani 1 1 d D . . 
C1F C -0.3000(15) -0.0729(9) -0.2491(14) 0.056(7) Uiso 1 1 d D . . 
H1F H -0.3516 -0.0849 -0.2629 0.080 Uiso 1 1 calc R . . 
C2C C -0.2860(11) -0.0109(9) -0.2244(12) 0.041(5) Uiso 1 1 d D . . 
H2C H -0.3269 0.0202 -0.2194 0.080 Uiso 1 1 calc R . . 
C3C C -0.2072(10) 0.0039(10) -0.2068(13) 0.044(5) Uiso 1 1 d D . . 
C4C C -0.1859(12) 0.0720(9) -0.1824(13) 0.042(5) Uiso 1 1 d D . . 
H4C H -0.2255 0.1042 -0.1776 0.080 Uiso 1 1 calc R . . 
C5C C -0.0920(12) 0.1551(9) -0.1515(13) 0.042(6) Uiso 1 1 d D . . 
H5C H -0.068(13) 0.156(10) -0.089(16) 0.080 Uiso 1 1 d . . . 
C6C C -0.1599(11) 0.2038(8) -0.1400(12) 0.036(5) Uiso 1 1 d D . . 
H6C1 H -0.1942 0.2039 -0.1818 0.080 Uiso 1 1 calc R . . 
H6C2 H -0.1918 0.1893 -0.0996 0.080 Uiso 1 1 calc R . . 
C7C C -0.1301(16) 0.2742(11) -0.1262(15) 0.052(7) Uiso 1 1 d D . . 
H7C1 H -0.172(15) 0.293(11) -0.143(15) 0.080 Uiso 1 1 d . . . 
H7C2 H -0.103(14) 0.275(11) -0.083(16) 0.080 Uiso 1 1 d . . . 
C2D C -0.2398(11) -0.1181(10) -0.2540(12) 0.043(6) Uiso 1 1 d D . . 
H2D H -0.2496 -0.1612 -0.2698 0.080 Uiso 1 1 calc R . . 
C3D C -0.1627(12) -0.0981(9) -0.2348(14) 0.041(5) Uiso 1 1 d D . . 
C4D C -0.0953(12) -0.1465(10) -0.2372(15) 0.042(6) Uiso 1 1 d D . . 
H4D H -0.1040 -0.1899 -0.2522 0.080 Uiso 1 1 calc R . . 
C5D C 0.0382(12) -0.1775(8) -0.2139(12) 0.036(5) Uiso 1 1 d D . . 
H5D H 0.103(16) -0.179(12) -0.238(15) 0.080 Uiso 1 1 d . . . 
C6D C 0.0100(13) -0.2491(8) -0.2038(12) 0.044(5) Uiso 1 1 d D . . 
H6D1 H -0.0285 -0.2509 -0.1650 0.080 Uiso 1 1 calc R . . 
H6D2 H -0.0165 -0.2642 -0.2469 0.080 Uiso 1 1 calc R . . 
C7D C 0.0801(15) -0.2950(12) -0.1871(15) 0.054(7) Uiso 1 1 d D . . 
H7D1 H 0.036(15) -0.340(13) -0.179(15) 0.080 Uiso 1 1 d . . . 
H7D2 H 0.080(16) -0.295(13) -0.216(18) 0.080 Uiso 1 1 d . . . 
N1N N -0.7505(16) -0.1860(9) -0.3196(14) 0.079(8) Uani 1 1 d D . . 
O1N O -0.6899(15) -0.1990(10) -0.2825(13) 0.103(8) Uani 1 1 d D . . 
O2N O -0.7947(13) -0.2319(10) -0.3405(15) 0.114(10) Uani 1 1 d D . . 
O3N O -0.7667(16) -0.1272(8) -0.3350(15) 0.102(9) Uani 1 1 d D . . 
N2N N -0.058(8) -0.384(4) -0.098(5) 0.47(6) Uiso 0.50 1 d PD A 1 
N3N N -0.065(5) -0.392(7) -0.102(4) 0.47(6) Uiso 0.50 1 d PD A 2 
O4N O -0.1269(19) -0.3433(14) -0.1162(16) 0.141(10) Uiso 1 1 d D . . 
O5N O -0.044(4) -0.377(3) -0.030(4) 0.105(13) Uiso 0.50 1 d PD A 1 
O6N O -0.077(4) -0.344(3) -0.031(3) 0.105(13) Uiso 0.50 1 d PD A 2 
O7N O -0.026(10) -0.444(7) -0.143(9) 0.29(3) Uiso 0.50 1 d PD A 1 
O8N O -0.022(9) -0.432(8) -0.138(8) 0.29(3) Uiso 0.50 1 d PD A . 
O3W O -0.5635(16) -0.1006(11) -0.2807(14) 0.089(8) Uani 1 1 d . . . 
O4W O -0.9314(13) -0.1017(9) -0.3838(12) 0.072(7) Uani 1 1 d . . . 
O5W O 0.1543(18) 0.1922(14) -0.079(2) 0.179(11) Uani 1 1 d . . . 

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 
Y1 0.036(2) 0.0335(19) 0.031(3) 0.000 0.000 0.0067(18) 
Y2 0.030(2) 0.0332(19) 0.033(3) 0.000 0.000 -0.0021(17) 
O1 0.039(6) 0.028(5) 0.033(7) -0.002(9) 0.009(12) 0.001(5) 
O1W 0.08(2) 0.050(16) 0.031(19) 0.000 0.000 0.003(13) 
O2W 0.052(19) 0.07(2) 0.05(2) 0.000 0.000 -0.018(14) 
N2A 0.035(11) 0.049(11) 0.044(14) -0.008(10) -0.006(10) 0.012(9) 
N2B 0.021(10) 0.042(10) 0.056(14) -0.003(10) 0.009(10) 0.002(8) 
N1E 0.031(11) 0.037(10) 0.035(14) 0.008(9) 0.010(11) 0.003(9) 
N2D 0.053(15) 0.035(11) 0.043(17) -0.002(11) 0.012(13) 0.003(10) 
N2C 0.033(10) 0.034(8) 0.047(14) 0.003(8) -0.007(10) 0.000(8) 
N1F 0.033(11) 0.039(10) 0.052(13) -0.002(10) 0.001(10) 0.004(8) 
N1N 0.085(18) 0.083(18) 0.07(2) -0.021(17) 0.018(16) -0.03(2) 
O1N 0.10(2) 0.13(2) 0.079(19) 0.010(14) -0.029(16) 0.018(16) 
O2N 0.084(15) 0.11(2) 0.15(3) -0.012(18) 0.02(2) -0.033(15) 
O3N 0.16(3) 0.058(11) 0.090(17) -0.014(15) 0.009(17) -0.013(16) 
O3W 0.11(2) 0.087(15) 0.07(2) 0.023(13) 0.012(16) 0.006(14) 
O4W 0.097(19) 0.071(13) 0.050(15) -0.003(10) 0.016(13) 0.002(11) 
O5W 0.17(3) 0.23(3) 0.13(2) 0.03(3) -0.02(3) -0.01(2) 

_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 O1 2.235(9) . ? 
Y1 O1 2.235(9) 2 ? 
Y1 O1W 2.339(15) . ? 
Y1 N2B 2.580(13) 2 ? 
Y1 N2B 2.580(13) . ? 
Y1 N2A 2.700(14) . ? 
Y1 N2A 2.700(14) 2 ? 
Y1 N1E 2.609(14) . ? 
Y1 N1E 2.609(14) 2 ? 
Y1 Y2 3.709(3) . ? 
Y2 O1 2.235(9) 2 ? 
Y2 O1 2.235(9) . ? 
Y2 O2W 2.339(15) . ? 
Y2 N2C 2.575(13) . ? 
Y2 N2C 2.575(13) 2 ? 
Y2 N1F 2.608(14) 2 ? 
Y2 N1F 2.608(14) . ? 
Y2 N2D 2.702(14) 2 ? 
Y2 N2D 2.702(14) . ? 
N2A C4A 1.261(19) . ? 
N2A C5A 1.49(2) . ? 
N2B C4B 1.266(18) . ? 
N2B C5B 1.49(2) . ? 
N1E C3B 1.327(18) . ? 
N1E C3A 1.330(18) . ? 
C1E C2B 1.36(2) . ? 
C1E C2A 1.36(2) . ? 
C2A C3A 1.38(2) . ? 
C3A C4A 1.49(2) . ? 
C5A C6A 1.52(2) . ? 
C5A C5B 1.54(3) 2 ? 
C6A C7A 1.53(2) . ? 
C7A C7B 1.48(3) 2 ? 
C2B C3B 1.38(2) . ? 
C3B C4B 1.47(2) . ? 
C5B C6B 1.51(2) . ? 
C5B C5A 1.54(3) 2 ? 
C6B C7B 1.53(2) . ? 
C7B C7A 1.48(3) 2 ? 
N2D C4D 1.28(2) . ? 
N2D C5D 1.463(19) . ? 
N2C C4C 1.260(19) . ? 
N2C C5C 1.473(19) . ? 
N1F C3C 1.330(19) . ? 
N1F C3D 1.329(19) . ? 
C1F C2D 1.36(2) . ? 
C1F C2C 1.35(2) . ? 
C2C C3C 1.39(2) . ? 
C3C C4C 1.49(2) . ? 
C5C C6C 1.51(2) . ? 
C5C C5D 1.54(3) 2 ? 
C6C C7C 1.52(2) . ? 
C7C C7D 1.47(3) 2 ? 
C2D C3D 1.39(2) . ? 
C3D C4D 1.49(2) . ? 
C5D C6D 1.53(2) . ? 
C5D C5C 1.54(3) 2 ? 
C6D C7D 1.52(2) . ? 
C7D C7C 1.47(3) 2 ? 
N1N O3N 1.248(18) . ? 
N1N O2N 1.244(19) . ? 
N1N O1N 1.254(19) . ? 
N2N O4N 1.45(6) . ? 
N2N O5N 1.29(12) . ? 
N2N O8N 1.37(6) . ? 
N3N O8N 1.28(15) . ? 
N3N O4N 1.44(6) . ? 
N3N O6N 1.65(12) . ? 
O4N O8N 2.54(13) . ? 
O7N O8N 0.3(3) . ? 

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 Y1 O1 67.9(5) . 2 ? 
O1 Y1 O1W 146.1(2) . . ? 
O1 Y1 O1W 146.1(2) 2 . ? 
O1 Y1 N2B 92.8(5) . 2 ? 
O1 Y1 N2B 80.7(5) 2 2 ? 
O1W Y1 N2B 93.9(4) . 2 ? 
O1 Y1 N2B 80.7(5) . . ? 
O1 Y1 N2B 92.8(5) 2 . ? 
O1W Y1 N2B 93.9(4) . . ? 
N2B Y1 N2B 172.2(9) 2 . ? 
O1 Y1 N2A 136.7(5) . . ? 
O1 Y1 N2A 74.3(5) 2 . ? 
O1W Y1 N2A 74.0(5) . . ? 
N2B Y1 N2A 60.4(5) 2 . ? 
N2B Y1 N2A 122.1(5) . . ? 
O1 Y1 N2A 74.3(5) . 2 ? 
O1 Y1 N2A 136.7(5) 2 2 ? 
O1W Y1 N2A 74.0(5) . 2 ? 
N2B Y1 N2A 122.1(5) 2 2 ? 
N2B Y1 N2A 60.4(5) . 2 ? 
N2A Y1 N2A 148.1(9) . 2 ? 
O1 Y1 N1E 128.0(5) . . ? 
O1 Y1 N1E 78.8(5) 2 . ? 
O1W Y1 N1E 75.3(5) . . ? 
N2B Y1 N1E 120.6(5) 2 . ? 
N2B Y1 N1E 61.7(5) . . ? 
N2A Y1 N1E 60.4(5) . . ? 
N2A Y1 N1E 110.7(5) 2 . ? 
O1 Y1 N1E 78.8(5) . 2 ? 
O1 Y1 N1E 128.0(5) 2 2 ? 
O1W Y1 N1E 75.3(5) . 2 ? 
N2B Y1 N1E 61.7(5) 2 2 ? 
N2B Y1 N1E 120.6(5) . 2 ? 
N2A Y1 N1E 110.7(5) . 2 ? 
N2A Y1 N1E 60.4(5) 2 2 ? 
N1E Y1 N1E 150.5(10) . 2 ? 
O1 Y1 Y2 33.9(2) . . ? 
O1 Y1 Y2 33.9(2) 2 . ? 
O1W Y1 Y2 180.0 . . ? 
N2B Y1 Y2 86.1(4) 2 . ? 
N2B Y1 Y2 86.1(4) . . ? 
N2A Y1 Y2 106.0(5) . . ? 
N2A Y1 Y2 106.0(5) 2 . ? 
N1E Y1 Y2 104.7(5) . . ? 
N1E Y1 Y2 104.7(5) 2 . ? 
O1 Y2 O1 67.9(5) 2 . ? 
O1 Y2 O2W 146.1(2) 2 . ? 
O1 Y2 O2W 146.1(2) . . ? 
O1 Y2 N2C 80.2(5) 2 . ? 
O1 Y2 N2C 92.5(5) . . ? 
O2W Y2 N2C 94.4(4) . . ? 
O1 Y2 N2C 92.5(5) 2 2 ? 
O1 Y2 N2C 80.2(5) . 2 ? 
O2W Y2 N2C 94.4(4) . 2 ? 
N2C Y2 N2C 171.2(9) . 2 ? 
O1 Y2 N1F 78.2(5) 2 2 ? 
O1 Y2 N1F 127.2(5) . 2 ? 
O2W Y2 N1F 76.0(5) . 2 ? 
N2C Y2 N1F 120.7(5) . 2 ? 
N2C Y2 N1F 61.8(5) 2 2 ? 
O1 Y2 N1F 127.2(5) 2 . ? 
O1 Y2 N1F 78.2(5) . . ? 
O2W Y2 N1F 76.0(5) . . ? 
N2C Y2 N1F 61.8(5) . . ? 
N2C Y2 N1F 120.7(5) 2 . ? 
N1F Y2 N1F 152.1(10) 2 . ? 
O1 Y2 N2D 74.3(5) 2 2 ? 
O1 Y2 N2D 136.5(5) . 2 ? 
O2W Y2 N2D 74.1(5) . 2 ? 
N2C Y2 N2D 60.0(5) . 2 ? 
N2C Y2 N2D 122.8(5) 2 2 ? 
N1F Y2 N2D 61.1(5) 2 2 ? 
N1F Y2 N2D 110.6(6) . 2 ? 
O1 Y2 N2D 136.5(5) 2 . ? 
O1 Y2 N2D 74.3(5) . . ? 
O2W Y2 N2D 74.1(5) . . ? 
N2C Y2 N2D 122.8(5) . . ? 
N2C Y2 N2D 60.0(5) 2 . ? 
N1F Y2 N2D 110.6(6) 2 . ? 
N1F Y2 N2D 61.1(5) . . ? 
N2D Y2 N2D 148.2(10) 2 . ? 
O1 Y2 Y1 33.9(2) 2 . ? 
O1 Y2 Y1 33.9(2) . . ? 
O2W Y2 Y1 180.000(1) . . ? 
N2C Y2 Y1 85.6(4) . . ? 
N2C Y2 Y1 85.6(4) 2 . ? 
N1F Y2 Y1 104.0(5) 2 . ? 
N1F Y2 Y1 104.0(5) . . ? 
N2D Y2 Y1 105.9(5) 2 . ? 
N2D Y2 Y1 105.9(5) . . ? 
Y1 O1 Y2 112.1(4) . . ? 
C4A N2A C5A 117.5(15) . . ? 
C4A N2A Y1 121.8(12) . . ? 
C5A N2A Y1 120.7(11) . . ? 
C4B N2B C5B 120.4(15) . . ? 
C4B N2B Y1 122.4(13) . . ? 
C5B N2B Y1 116.8(11) . . ? 
C3B N1E C3A 115.5(15) . . ? 
C3B N1E Y1 120.8(12) . . ? 
C3A N1E Y1 123.5(11) . . ? 
C2B C1E C2A 121(2) . . ? 
C3A C2A C1E 117(2) . . ? 
N1E C3A C2A 124.8(17) . . ? 
N1E C3A C4A 116.3(16) . . ? 
C2A C3A C4A 118.9(17) . . ? 
N2A C4A C3A 117.9(18) . . ? 
N2A C5A C6A 115.7(16) . . ? 
N2A C5A C5B 104.7(16) . 2 ? 
C6A C5A C5B 111.7(18) . 2 ? 
C7A C6A C5A 113.5(19) . . ? 
C7B C7A C6A 112(2) 2 . ? 
C1E C2B C3B 116.9(19) . . ? 
N1E C3B C2B 124.5(17) . . ? 
N1E C3B C4B 115.5(16) . . ? 
C2B C3B C4B 119.4(16) . . ? 
N2B C4B C3B 119.0(18) . . ? 
N2B C5B C6B 114.0(17) . . ? 
N2B C5B C5A 104.4(15) . 2 ? 
C6B C5B C5A 109.9(17) . 2 ? 
C5B C6B C7B 111.8(18) . . ? 
C7A C7B C6B 114(2) 2 . ? 
C4D N2D C5D 118.1(15) . . ? 
C4D N2D Y2 120.1(13) . . ? 
C5D N2D Y2 121.6(12) . . ? 
C4C N2C C5C 119.4(15) . . ? 
C4C N2C Y2 122.5(12) . . ? 
C5C N2C Y2 117.8(11) . . ? 
C3C N1F C3D 115.1(17) . . ? 
C3C N1F Y2 121.7(12) . . ? 
C3D N1F Y2 123.1(12) . . ? 
C2D C1F C2C 121(2) . . ? 
C1F C2C C3C 116.3(19) . . ? 
N1F C3C C2C 125.9(18) . . ? 
N1F C3C C4C 114.2(16) . . ? 
C2C C3C C4C 119.8(16) . . ? 
N2C C4C C3C 119.8(17) . . ? 
N2C C5C C6C 117.1(16) . . ? 
N2C C5C C5D 105.2(16) . 2 ? 
C6C C5C C5D 110.8(16) . 2 ? 
C7C C6C C5C 112.5(17) . . ? 
C7D C7C C6C 109(2) 2 . ? 
C1F C2D C3D 118.1(19) . . ? 
N1F C3D C2D 123.6(17) . . ? 
N1F C3D C4D 116.4(18) . . ? 
C2D C3D C4D 120.0(17) . . ? 
N2D C4D C3D 119.1(19) . . ? 
N2D C5D C6D 115.7(16) . . ? 
N2D C5D C5C 105.2(15) . 2 ? 
C6D C5D C5C 111.2(17) . 2 ? 
C7D C6D C5D 111.2(18) . . ? 
C7C C7D C6D 115(2) 2 . ? 
O3N N1N O2N 120.2(18) . . ? 
O3N N1N O1N 120.0(17) . . ? 
O2N N1N O1N 119.8(17) . . ? 
O4N N2N O5N 109(7) . . ? 
O4N N2N O8N 128(9) . . ? 
O5N N2N O8N 122(9) . . ? 
O8N N3N O4N 138(10) . . ? 
O8N N3N O6N 149(9) . . ? 
O4N N3N O6N 71(5) . . ? 
N2N O4N N3N 8(7) . . ? 
N2N O4N O8N 25(5) . . ? 
N3N O4N O8N 20(5) . . ? 
O7N O8N N3N 127(10) . . ? 
O7N O8N N2N 135(10) . . ? 
N3N O8N N2N 8(9) . . ? 
O7N O8N O4N 119(10) . . ? 
N3N O8N O4N 23(5) . . ? 
N2N O8N O4N 27(4) . . ? 

_diffrn_measured_fraction_theta_max    0.617 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.617 
_refine_diff_density_max    0.928 
_refine_diff_density_min   -0.341 
_refine_diff_density_rms    0.104