# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 827927'
#TrackingRef '2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 N3 O7 Y'
_chemical_formula_weight         543.28
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           ?
_symmetry_space_group_name_H-M   Fddd
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
_cell_length_a                   22.128(13)
_cell_length_b                   28.524(16)
_cell_length_c                   29.033(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18326(18)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8199
_cell_measurement_theta_min      2.3126
_cell_measurement_theta_max      27.4547
_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8704
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8992
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_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  
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28265
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4041
_reflns_number_gt                3338
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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^)+(0.0730P)^2^+835.9227P] 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_number_reflns         4041
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Y1 Y 0.55506(3) 0.52879(3) 0.04749(3) 0.0301(3) Uani 1 1 d . . .
O1 O 0.0419(3) 0.3055(2) 0.3005(2) 0.0500(17) Uani 1 1 d . . .
O7W O 0.5600(4) 0.6065(3) 0.0828(3) 0.086(3) Uani 1 1 d . . .
O4 O 0.2494(3) 0.7113(2) 0.4592(2) 0.0496(17) Uani 1 1 d . . .
N2 N 0.3295(3) 0.5301(3) 0.3077(3) 0.0411(18) Uani 1 1 d . . .
O2 O 0.1056(3) 0.2694(2) 0.2520(2) 0.0537(18) Uani 1 1 d . . .
O6 O 0.5459(3) 0.5075(2) 0.1220(2) 0.0470(16) Uani 1 1 d . . .
O5 O 0.5961(3) 0.5394(2) 0.1819(2) 0.0485(17) Uani 1 1 d . . .
C1 C 0.2562(4) 0.4563(3) 0.2990(3) 0.036(2) Uani 1 1 d . . .
C24 C 0.5500(3) 0.5198(3) 0.1636(3) 0.0325(18) Uani 1 1 d . . .
N3 N 0.3057(3) 0.4573(3) 0.2718(3) 0.0415(18) Uani 1 1 d . . .
N1 N 0.2401(3) 0.4893(2) 0.3284(3) 0.0391(17) Uani 1 1 d . . .
C17 C 0.2204(4) 0.6734(3) 0.4594(3) 0.038(2) Uani 1 1 d . . .
C2 C 0.2775(4) 0.5261(3) 0.3314(3) 0.036(2) Uani 1 1 d . . .
C21 C 0.4960(4) 0.5118(3) 0.1934(3) 0.0331(19) Uani 1 1 d . . .
C19 C 0.4018(4) 0.4742(3) 0.2088(3) 0.042(2) Uani 1 1 d . . .
H19A H 0.3723 0.4525 0.2005 0.050 Uiso 1 1 calc R . .
C23 C 0.4406(4) 0.5303(3) 0.2616(3) 0.048(2) Uani 1 1 d . . .
H23A H 0.4368 0.5476 0.2886 0.057 Uiso 1 1 calc R . .
C18 C 0.3959(4) 0.4991(3) 0.2491(3) 0.037(2) Uani 1 1 d . . .
O3 O 0.1817(3) 0.6645(2) 0.4907(2) 0.0505(17) Uani 1 1 d . . .
C20 C 0.4512(4) 0.4812(3) 0.1805(3) 0.044(2) Uani 1 1 d . . .
H20A H 0.4542 0.4651 0.1527 0.052 Uiso 1 1 calc R . .
C15 C 0.2827(4) 0.6408(3) 0.3951(3) 0.043(2) Uani 1 1 d . . .
H15A H 0.3067 0.6675 0.3961 0.051 Uiso 1 1 calc R . .
C13 C 0.1981(4) 0.5965(3) 0.4222(3) 0.0361(19) Uani 1 1 d . . .
H13A H 0.1647 0.5939 0.4414 0.043 Uiso 1 1 calc R . .
C14 C 0.2339(4) 0.6364(3) 0.4242(3) 0.0313(18) Uani 1 1 d . . .
C7 C 0.1365(4) 0.3401(3) 0.2856(3) 0.040(2) Uani 1 1 d . . .
C11 C 0.2615(4) 0.5646(3) 0.3628(3) 0.037(2) Uani 1 1 d . . .
C12 C 0.2116(4) 0.5604(3) 0.3917(3) 0.037(2) Uani 1 1 d . . .
H12A H 0.1875 0.5338 0.3905 0.044 Uiso 1 1 calc R . .
C22 C 0.4911(4) 0.5358(4) 0.2341(3) 0.048(2) Uani 1 1 d . . .
H22A H 0.5218 0.5559 0.2433 0.058 Uiso 1 1 calc R . .
C4 C 0.2158(4) 0.4154(3) 0.2948(3) 0.042(2) Uani 1 1 d . . .
C3 C 0.3404(4) 0.4949(3) 0.2776(3) 0.0351(19) Uani 1 1 d . . .
C16 C 0.2959(4) 0.6052(3) 0.3643(3) 0.045(2) Uani 1 1 d . . .
H16A H 0.3283 0.6086 0.3442 0.054 Uiso 1 1 calc R . .
C6 C 0.1238(4) 0.3765(3) 0.3155(3) 0.044(2) Uani 1 1 d . . .
H6A H 0.0884 0.3758 0.3328 0.053 Uiso 1 1 calc R . .
C5 C 0.1625(4) 0.4134(3) 0.3200(3) 0.046(2) Uani 1 1 d . . .
H5A H 0.1531 0.4377 0.3401 0.055 Uiso 1 1 calc R . .
C10 C 0.0914(4) 0.3024(3) 0.2792(3) 0.045(2) Uani 1 1 d . . .
C9 C 0.2296(4) 0.3784(4) 0.2651(4) 0.056(3) Uani 1 1 d . . .
H9A H 0.2653 0.3788 0.2482 0.067 Uiso 1 1 calc R . .
C8 C 0.1901(4) 0.3413(4) 0.2609(4) 0.059(3) Uani 1 1 d . . .
H8A H 0.1996 0.3166 0.2412 0.070 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
Y1 0.0275(4) 0.0243(4) 0.0384(5) 0.0036(3) 0.0006(3) 0.0028(3)
O1 0.032(3) 0.056(4) 0.062(4) -0.009(3) 0.011(3) -0.018(3)
O7W 0.091(6) 0.052(5) 0.116(7) -0.039(5) -0.014(5) -0.004(4)
O4 0.066(4) 0.021(3) 0.062(4) -0.007(3) -0.011(3) -0.006(3)
N2 0.035(4) 0.037(4) 0.052(5) -0.013(3) 0.017(3) -0.012(3)
O2 0.040(4) 0.053(4) 0.068(5) -0.025(4) 0.001(3) -0.019(3)
O6 0.043(4) 0.068(4) 0.029(3) 0.000(3) 0.007(3) -0.014(3)
O5 0.023(3) 0.077(5) 0.045(4) 0.002(3) 0.005(3) -0.004(3)
C1 0.028(4) 0.034(5) 0.047(5) -0.014(4) 0.012(4) -0.013(3)
C24 0.025(4) 0.039(5) 0.034(5) -0.002(4) 0.000(3) 0.003(3)
N3 0.043(4) 0.038(4) 0.043(4) -0.016(3) 0.015(3) -0.013(3)
N1 0.040(4) 0.028(4) 0.049(4) -0.016(3) 0.012(3) -0.009(3)
C17 0.044(5) 0.023(4) 0.047(5) -0.007(4) -0.016(4) 0.009(4)
C2 0.038(5) 0.030(5) 0.041(5) -0.008(4) 0.013(4) -0.005(4)
C21 0.026(4) 0.041(5) 0.032(4) 0.003(4) 0.005(3) -0.001(4)
C19 0.029(4) 0.047(5) 0.049(5) -0.014(4) 0.017(4) -0.011(4)
C23 0.041(5) 0.055(6) 0.047(5) -0.020(5) 0.021(4) -0.024(5)
C18 0.036(5) 0.033(5) 0.042(5) -0.003(4) 0.013(4) -0.008(4)
O3 0.049(4) 0.047(4) 0.056(4) -0.025(3) 0.000(3) -0.001(3)
C20 0.038(5) 0.045(5) 0.047(5) -0.016(4) 0.009(4) -0.007(4)
C15 0.041(5) 0.022(4) 0.065(6) -0.014(4) 0.002(4) -0.011(4)
C13 0.034(4) 0.029(4) 0.046(5) -0.009(4) 0.010(4) -0.004(4)
C14 0.036(4) 0.019(4) 0.039(5) -0.008(3) 0.001(4) 0.001(3)
C7 0.029(4) 0.037(5) 0.054(5) -0.004(4) 0.004(4) -0.013(4)
C11 0.037(5) 0.030(4) 0.045(5) -0.007(4) 0.015(4) -0.007(4)
C12 0.038(5) 0.031(5) 0.042(5) -0.011(4) 0.006(4) -0.008(4)
C22 0.035(5) 0.058(6) 0.052(6) -0.006(5) 0.010(4) -0.017(4)
C4 0.035(5) 0.032(5) 0.060(6) -0.007(4) 0.012(4) -0.006(4)
C3 0.030(4) 0.029(4) 0.046(5) -0.007(4) 0.010(4) -0.003(3)
C16 0.040(5) 0.028(5) 0.066(6) -0.006(4) 0.012(5) -0.007(4)
C6 0.029(4) 0.040(5) 0.063(6) -0.015(4) 0.015(4) -0.014(4)
C5 0.043(5) 0.031(5) 0.064(6) -0.024(4) 0.019(5) -0.012(4)
C10 0.040(5) 0.043(6) 0.051(6) -0.014(5) 0.002(4) -0.006(4)
C9 0.044(5) 0.052(6) 0.072(7) -0.031(5) 0.027(5) -0.022(5)
C8 0.046(6) 0.054(6) 0.077(7) -0.035(6) 0.019(5) -0.018(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
Y1 O6 2.256(6) . ?
Y1 O1 2.279(6) 28_565 ?
Y1 O2 2.280(6) 12_554 ?
Y1 O5 2.287(6) 11_554 ?
Y1 O4 2.293(6) 22_655 ?
Y1 O3 2.329(6) 6_554 ?
Y1 O7W 2.446(7) . ?
Y1 O4 2.846(7) 6_554 ?
Y1 C17 2.952(9) 6_554 ?
Y1 Y1 4.030(2) 17_665 ?
O1 C10 1.261(11) . ?
O1 Y1 2.279(6) 32_556 ?
O4 C17 1.258(10) . ?
O4 Y1 2.293(6) 26_565 ?
O4 Y1 2.846(7) 6 ?
N2 C2 1.345(10) . ?
N2 C3 1.353(11) . ?
O2 C10 1.269(11) . ?
O2 Y1 2.280(6) 12_454 ?
O6 C24 1.261(10) . ?
O5 C24 1.279(10) . ?
O5 Y1 2.287(6) 11_554 ?
C1 N1 1.320(10) . ?
C1 N3 1.349(10) . ?
C1 C4 1.477(11) . ?
C24 C21 1.492(11) . ?
N3 C3 1.329(10) . ?
N1 C2 1.339(10) . ?
C17 O3 1.273(11) . ?
C17 C14 1.502(11) . ?
C17 Y1 2.952(9) 6 ?
C2 C11 1.471(11) . ?
C21 C22 1.371(12) . ?
C21 C20 1.373(12) . ?
C19 C18 1.375(12) . ?
C19 C20 1.383(11) . ?
C23 C18 1.379(12) . ?
C23 C22 1.382(12) . ?
C18 C3 1.485(11) . ?
O3 Y1 2.329(6) 6 ?
C15 C14 1.377(12) . ?
C15 C16 1.383(12) . ?
C13 C14 1.386(11) . ?
C13 C12 1.390(11) . ?
C7 C6 1.382(12) . ?
C7 C8 1.387(12) . ?
C7 C10 1.481(12) . ?
C11 C16 1.386(11) . ?
C11 C12 1.391(11) . ?
C4 C5 1.387(12) . ?
C4 C9 1.398(12) . ?
C6 C5 1.364(11) . ?
C9 C8 1.377(13) . ?
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
O6 Y1 O1 88.2(2) . 28_565 ?
O6 Y1 O2 119.1(3) . 12_554 ?
O1 Y1 O2 133.5(2) 28_565 12_554 ?
O6 Y1 O5 82.6(2) . 11_554 ?
O1 Y1 O5 147.7(2) 28_565 11_554 ?
O2 Y1 O5 77.0(2) 12_554 11_554 ?
O6 Y1 O4 78.9(2) . 22_655 ?
O1 Y1 O4 77.2(2) 28_565 22_655 ?
O2 Y1 O4 72.8(2) 12_554 22_655 ?
O5 Y1 O4 130.3(2) 11_554 22_655 ?
O6 Y1 O3 151.3(2) . 6_554 ?
O1 Y1 O3 85.0(2) 28_565 6_554 ?
O2 Y1 O3 84.9(3) 12_554 6_554 ?
O5 Y1 O3 88.5(2) 11_554 6_554 ?
O4 Y1 O3 126.2(2) 22_655 6_554 ?
O6 Y1 O7W 81.1(3) . . ?
O1 Y1 O7W 73.9(3) 28_565 . ?
O2 Y1 O7W 142.0(3) 12_554 . ?
O5 Y1 O7W 74.2(3) 11_554 . ?
O4 Y1 O7W 145.1(3) 22_655 . ?
O3 Y1 O7W 70.2(3) 6_554 . ?
O6 Y1 O4 148.4(2) . 6_554 ?
O1 Y1 O4 66.6(2) 28_565 6_554 ?
O2 Y1 O4 72.6(2) 12_554 6_554 ?
O5 Y1 O4 128.9(2) 11_554 6_554 ?
O4 Y1 O4 77.2(2) 22_655 6_554 ?
O3 Y1 O4 49.2(2) 6_554 6_554 ?
O7W Y1 O4 107.9(3) . 6_554 ?
O6 Y1 C17 159.7(2) . 6_554 ?
O1 Y1 C17 72.5(2) 28_565 6_554 ?
O2 Y1 C17 80.0(2) 12_554 6_554 ?
O5 Y1 C17 110.3(2) 11_554 6_554 ?
O4 Y1 C17 102.2(3) 22_655 6_554 ?
O3 Y1 C17 24.4(2) 6_554 6_554 ?
O7W Y1 C17 87.3(3) . 6_554 ?
O4 Y1 C17 25.0(2) 6_554 6_554 ?
O6 Y1 Y1 119.48(16) . 17_665 ?
O1 Y1 Y1 66.02(17) 28_565 17_665 ?
O2 Y1 Y1 67.68(17) 12_554 17_665 ?
O5 Y1 Y1 144.21(16) 11_554 17_665 ?
O4 Y1 Y1 43.54(17) 22_655 17_665 ?
O3 Y1 Y1 82.79(18) 6_554 17_665 ?
O7W Y1 Y1 133.1(2) . 17_665 ?
O4 Y1 Y1 33.70(12) 6_554 17_665 ?
C17 Y1 Y1 58.67(18) 6_554 17_665 ?
C10 O1 Y1 140.8(6) . 32_556 ?
C17 O4 Y1 175.0(7) . 26_565 ?
C17 O4 Y1 82.2(5) . 6 ?
Y1 O4 Y1 102.8(2) 26_565 6 ?
C2 N2 C3 114.8(7) . . ?
C10 O2 Y1 135.8(6) . 12_454 ?
C24 O6 Y1 146.8(6) . . ?
C24 O5 Y1 144.4(6) . 11_554 ?
N1 C1 N3 125.6(7) . . ?
N1 C1 C4 116.9(7) . . ?
N3 C1 C4 117.4(7) . . ?
O6 C24 O5 125.2(8) . . ?
O6 C24 C21 117.0(7) . . ?
O5 C24 C21 117.7(7) . . ?
C3 N3 C1 114.4(7) . . ?
C1 N1 C2 115.7(7) . . ?
O4 C17 O3 121.3(8) . . ?
O4 C17 C14 120.0(9) . . ?
O3 C17 C14 118.6(8) . . ?
O4 C17 Y1 72.8(5) . 6 ?
O3 C17 Y1 49.2(4) . 6 ?
C14 C17 Y1 162.4(6) . 6 ?
N1 C2 N2 124.2(7) . . ?
N1 C2 C11 118.5(7) . . ?
N2 C2 C11 117.3(7) . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 C24 119.2(7) . . ?
C20 C21 C24 121.2(8) . . ?
C18 C19 C20 120.4(8) . . ?
C18 C23 C22 120.1(8) . . ?
C19 C18 C23 119.3(8) . . ?
C19 C18 C3 120.7(7) . . ?
C23 C18 C3 119.9(8) . . ?
C17 O3 Y1 106.3(5) . 6 ?
C21 C20 C19 120.1(8) . . ?
C14 C15 C16 119.7(8) . . ?
C14 C13 C12 120.8(8) . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 C17 120.7(7) . . ?
C13 C14 C17 119.5(8) . . ?
C6 C7 C8 118.8(8) . . ?
C6 C7 C10 119.2(8) . . ?
C8 C7 C10 121.9(8) . . ?
C16 C11 C12 119.2(8) . . ?
C16 C11 C2 120.8(7) . . ?
C12 C11 C2 120.0(7) . . ?
C13 C12 C11 119.4(8) . . ?
C21 C22 C23 120.4(8) . . ?
C5 C4 C9 118.8(8) . . ?
C5 C4 C1 120.2(8) . . ?
C9 C4 C1 121.0(8) . . ?
N3 C3 N2 125.2(7) . . ?
N3 C3 C18 118.2(7) . . ?
N2 C3 C18 116.6(7) . . ?
C15 C16 C11 121.2(8) . . ?
C5 C6 C7 120.7(8) . . ?
C6 C5 C4 120.9(8) . . ?
O1 C10 O2 125.1(8) . . ?
O1 C10 C7 118.2(8) . . ?
O2 C10 C7 116.8(8) . . ?
C8 C9 C4 119.7(8) . . ?
C9 C8 C7 121.0(9) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.140