# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global

_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_publ_contact_author             
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

;

_publ_contact_author_email       r.banerjee@ncl.res.in

_publ_contact_author_fax         '91 020 2590 2636'

_publ_contact_author_phone       '91 020 2590 2535'
loop_
_publ_author_name
'Rahul Banerjee'
'Tamas Panda'
T.Kundu

data_Cd-5TIA
_database_code_depnum_ccdc_archive 'CCDC 845047'
#TrackingRef 'Cd-5TIA.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H10 Cd N6 O8.50'
_chemical_formula_sum            'C20 H10 Cd N6 O8.50'
_chemical_formula_weight         582.74

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'
Cd Cd -0.8075 1.2024 '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           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   27.429(5)
_cell_length_b                   27.429(5)
_cell_length_c                   9.897(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7446(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'Rod shape'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35539
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         28.94
_reflns_number_total             8874
_reflns_number_gt                5876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 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^)+(0.1969P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8874
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2963
_refine_ls_wR_factor_gt          0.2739
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.4982(3) 0.4158(2) 0.7269(6) 0.0463(15) Uani 1 1 d . . .
C2 C 0.4773(2) 0.4342(2) 0.8588(6) 0.0373(13) Uani 1 1 d . . .
C3 C 0.4950(3) 0.4200(2) 0.9834(5) 0.0398(14) Uani 1 1 d . . .
H3 H 0.5204 0.3975 0.9872 0.048 Uiso 1 1 calc R . .
C4 C 0.4761(2) 0.4383(2) 1.1024(6) 0.0393(13) Uani 1 1 d . . .
C5 C 0.4971(3) 0.4250(3) 1.2351(6) 0.0550(18) Uani 1 1 d . . .
C6 C 0.4357(2) 0.4690(2) 1.0945(6) 0.0455(14) Uani 1 1 d . . .
H6 H 0.4210 0.4801 1.1734 0.055 Uiso 1 1 calc R . .
C7 C 0.4175(3) 0.4829(3) 0.9725(7) 0.0571(18) Uani 1 1 d . . .
C8 C 0.4352(2) 0.4654(2) 0.8544(6) 0.0440(14) Uani 1 1 d . . .
H8 H 0.4205 0.4734 0.7726 0.053 Uiso 1 1 calc R . .
C9 C 0.3739(2) 0.5543(3) 0.8725(7) 0.167(6) Uiso 1 1 d G . .
H9 H 0.3974 0.5625 0.8087 0.200 Uiso 1 1 calc R . .
N3 N 0.32851(19) 0.5783(3) 0.8912(8) 0.155(4) Uani 1 1 d G . .
N2 N 0.3035(2) 0.5548(3) 0.9987(8) 0.215(8) Uiso 1 1 d G . .
C10 C 0.3335(2) 0.5162(4) 1.0464(10) 0.224(9) Uiso 1 1 d G . .
H10 H 0.3258 0.4950 1.1166 0.268 Uiso 1 1 calc R . .
N11 N 0.6676(2) 0.6128(3) 0.6371(7) 0.111(3) Uiso 1 1 d G . .
C20 C 0.6228(2) 0.6385(3) 0.6283(5) 0.173(6) Uiso 1 1 d G . .
H20 H 0.5940 0.6267 0.5911 0.207 Uiso 1 1 calc R . .
N12 N 0.6296(2) 0.6853(2) 0.6864(10) 0.182(5) Uiso 1 1 d G . .
N13 N 0.6787(2) 0.6886(3) 0.7310(9) 0.214(6) Uiso 1 1 d G . .
C19 C 0.7022(2) 0.6438(3) 0.7006(7) 0.170(6) Uiso 1 1 d G . .
H19 H 0.7345 0.6361 0.7190 0.204 Uiso 1 1 calc R . .
C11 C 0.61199(19) 0.4484(2) 0.4992(5) 0.0328(12) Uani 1 1 d . . .
C12 C 0.6534(2) 0.4835(2) 0.5218(6) 0.0427(14) Uani 1 1 d . . .
C13 C 0.7014(2) 0.4675(2) 0.5188(5) 0.0368(13) Uani 1 1 d . . .
H13 H 0.7084 0.4349 0.5017 0.044 Uiso 1 1 calc R . .
C14 C 0.7397(2) 0.5010(2) 0.5418(8) 0.0522(17) Uani 1 1 d . . .
C15 C 0.79056(18) 0.4867(2) 0.5287(6) 0.0349(12) Uani 1 1 d . . .
C16 C 0.7283(2) 0.5493(2) 0.5765(11) 0.080(3) Uani 1 1 d . . .
H16 H 0.7526 0.5719 0.5950 0.096 Uiso 1 1 calc R . .
C17 C 0.6808(4) 0.5619(4) 0.5822(10) 0.086(3) Uiso 1 1 d . . .
C18 C 0.6424(2) 0.5327(3) 0.5570(10) 0.073(3) Uani 1 1 d . . .
H18 H 0.6105 0.5440 0.5623 0.087 Uiso 1 1 calc R . .
Cd1 Cd 0.534542(13) 0.386434(12) 0.48094(5) 0.0308(2) Uani 1 1 d . . .
N1 N 0.3773(4) 0.5155(3) 0.9681(8) 0.101(3) Uani 1 1 d G . .
O1 O 0.48046(16) 0.43174(15) 0.6228(4) 0.0433(10) Uani 1 1 d . . .
O2 O 0.53279(15) 0.38510(14) 0.7343(5) 0.0415(11) Uani 1 1 d . . .
O3 O 0.53142(18) 0.39348(18) 1.2389(5) 0.0543(13) Uani 1 1 d . . .
O4 O 0.47755(18) 0.4411(2) 1.3402(5) 0.0652(14) Uani 1 1 d . . .
O5 O 0.61954(15) 0.40325(17) 0.4989(4) 0.0383(10) Uani 1 1 d . . .
O6 O 0.57091(18) 0.4674(2) 0.4796(5) 0.0625(14) Uani 1 1 d . . .
O7 O 0.80214(13) 0.44212(15) 0.5180(4) 0.0349(9) Uani 1 1 d . . .
O8 O 0.82323(14) 0.52089(16) 0.5331(4) 0.0474(11) Uani 1 1 d . . .
O9 O 0.5000 0.5000 0.5000 0.0111(8) Uiso 1 2 d S . .

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
C1 0.060(4) 0.043(3) 0.036(3) -0.006(3) 0.003(3) -0.013(3)
C2 0.049(3) 0.031(3) 0.032(3) -0.003(2) 0.001(2) -0.007(2)
C3 0.067(4) 0.023(3) 0.029(3) -0.001(2) -0.007(3) -0.006(3)
C4 0.054(4) 0.034(3) 0.030(3) 0.001(2) 0.000(2) -0.005(2)
C5 0.059(4) 0.073(5) 0.033(3) 0.003(3) 0.002(3) -0.020(4)
C6 0.054(4) 0.047(3) 0.036(3) -0.012(3) -0.002(3) -0.003(3)
C7 0.062(5) 0.052(4) 0.058(4) 0.001(3) 0.008(4) 0.000(3)
C8 0.064(4) 0.035(3) 0.033(3) 0.000(2) -0.003(3) 0.000(3)
N3 0.133(9) 0.193(12) 0.140(9) -0.010(9) 0.014(8) 0.042(8)
C11 0.021(2) 0.038(3) 0.039(3) 0.001(2) -0.004(2) -0.002(2)
C12 0.021(3) 0.033(3) 0.074(4) 0.002(3) 0.004(3) -0.006(2)
C13 0.027(3) 0.041(3) 0.042(3) 0.005(2) -0.002(2) 0.008(2)
C14 0.020(3) 0.045(4) 0.091(5) 0.016(3) 0.003(3) 0.002(2)
C15 0.017(2) 0.042(3) 0.046(3) 0.002(2) 0.004(2) -0.003(2)
C16 0.029(3) 0.031(3) 0.180(10) 0.010(5) -0.005(5) -0.005(2)
C18 0.015(3) 0.044(4) 0.159(8) -0.004(5) 0.001(4) -0.005(2)
Cd1 0.0255(3) 0.0170(2) 0.0499(3) -0.00132(15) -0.00518(15) 0.00102(12)
N1 0.121(8) 0.081(6) 0.101(6) 0.015(5) 0.044(5) 0.015(5)
O1 0.059(3) 0.044(2) 0.028(2) 0.0002(17) -0.0033(19) -0.0039(19)
O2 0.052(3) 0.046(2) 0.026(2) -0.0021(16) 0.0005(17) 0.0113(18)
O3 0.065(3) 0.060(3) 0.038(3) 0.010(2) -0.009(2) -0.009(2)
O4 0.058(3) 0.092(4) 0.045(3) -0.016(3) 0.001(2) -0.004(3)
O5 0.026(2) 0.043(2) 0.045(2) -0.0052(17) -0.0025(16) 0.0028(17)
O6 0.036(3) 0.055(3) 0.096(4) -0.005(3) -0.006(2) -0.001(2)
O7 0.0194(18) 0.037(2) 0.048(2) -0.0001(17) -0.0013(15) -0.0027(15)
O8 0.023(2) 0.043(2) 0.076(3) -0.003(2) 0.0035(19) 0.0003(17)

_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 O1 1.220(7) . ?
C1 O2 1.271(8) . ?
C1 C2 1.513(8) . ?
C1 Cd1 2.751(6) . ?
C2 C3 1.382(8) . ?
C2 C8 1.438(8) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.394(9) . ?
C4 C5 1.479(9) . ?
C5 O4 1.250(8) . ?
C5 O3 1.280(9) . ?
C6 C7 1.360(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(9) . ?
C7 N1 1.421(12) . ?
C8 H8 0.9300 . ?
C9 N3 1.4200 . ?
C9 N1 1.427(11) . ?
C9 H9 0.9300 . ?
N3 N2 1.4200 . ?
N2 C10 1.4200 . ?
C10 N1 1.430(10) . ?
C10 H10 0.9300 . ?
N11 C19 1.4199 . ?
N11 C20 1.4201 . ?
N11 C17 1.541(11) . ?
C20 N12 1.4201 . ?
C20 H20 0.9300 . ?
N12 N13 1.4200 . ?
N13 C19 1.4199 . ?
C19 H19 0.9300 . ?
C11 O6 1.256(7) . ?
C11 O5 1.257(7) . ?
C11 C12 1.505(8) . ?
C11 Cd1 2.727(5) . ?
C12 C13 1.390(8) . ?
C12 C18 1.425(9) . ?
C13 C14 1.413(9) . ?
C13 H13 0.9300 . ?
C14 C16 1.404(9) . ?
C14 C15 1.455(8) . ?
C15 O7 1.269(7) . ?
C15 O8 1.297(7) . ?
C15 Cd1 2.695(5) 6_666 ?
C16 C17 1.349(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.346(11) . ?
C18 H18 0.9300 . ?
Cd1 O8 2.310(4) 8_656 ?
Cd1 O5 2.383(4) . ?
Cd1 O1 2.391(4) . ?
Cd1 O7 2.399(4) 8_656 ?
Cd1 O3 2.405(5) 1_554 ?
Cd1 O6 2.435(5) . ?
Cd1 O2 2.508(5) . ?
Cd1 O4 2.575(5) 1_554 ?
Cd1 C15 2.695(5) 8_656 ?
O3 Cd1 2.405(5) 1_556 ?
O4 Cd1 2.575(5) 1_556 ?
O7 Cd1 2.399(4) 6_666 ?
O8 Cd1 2.310(4) 6_666 ?

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 C1 O2 125.7(6) . . ?
O1 C1 C2 117.2(6) . . ?
O2 C1 C2 117.1(6) . . ?
O1 C1 Cd1 60.2(3) . . ?
O2 C1 Cd1 65.6(3) . . ?
C2 C1 Cd1 177.2(5) . . ?
C3 C2 C8 118.6(5) . . ?
C3 C2 C1 122.8(6) . . ?
C8 C2 C1 118.5(5) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C6 118.0(5) . . ?
C3 C4 C5 121.4(6) . . ?
C6 C4 C5 120.6(6) . . ?
O4 C5 O3 122.0(7) . . ?
O4 C5 C4 119.0(7) . . ?
O3 C5 C4 118.6(6) . . ?
C7 C6 C4 120.7(6) . . ?
C7 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C8 C7 C6 122.5(7) . . ?
C8 C7 N1 118.3(7) . . ?
C6 C7 N1 119.2(7) . . ?
C7 C8 C2 118.1(6) . . ?
C7 C8 H8 120.9 . . ?
C2 C8 H8 120.9 . . ?
N3 C9 N1 108.5(4) . . ?
N3 C9 H9 125.7 . . ?
N1 C9 H9 125.7 . . ?
C9 N3 N2 108.0 . . ?
N3 N2 C10 108.0 . . ?
N1 C10 N2 108.4(4) . . ?
N1 C10 H10 125.8 . . ?
N2 C10 H10 125.8 . . ?
C19 N11 C20 108.0 . . ?
C19 N11 C17 122.9(5) . . ?
C20 N11 C17 129.0(5) . . ?
N11 C20 N12 108.0 . . ?
N11 C20 H20 126.0 . . ?
N12 C20 H20 126.0 . . ?
N13 N12 C20 108.0 . . ?
C19 N13 N12 108.0 . . ?
N13 C19 N11 108.0 . . ?
N13 C19 H19 126.0 . . ?
N11 C19 H19 126.0 . . ?
O6 C11 O5 123.8(5) . . ?
O6 C11 C12 115.7(6) . . ?
O5 C11 C12 120.5(5) . . ?
O6 C11 Cd1 63.2(3) . . ?
O5 C11 Cd1 60.9(3) . . ?
C12 C11 Cd1 175.0(4) . . ?
C13 C12 C18 120.3(5) . . ?
C13 C12 C11 120.6(6) . . ?
C18 C12 C11 118.9(5) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C16 C14 C13 119.2(6) . . ?
C16 C14 C15 119.4(6) . . ?
C13 C14 C15 121.5(6) . . ?
O7 C15 O8 121.8(5) . . ?
O7 C15 C14 120.5(5) . . ?
O8 C15 C14 117.7(5) . . ?
O7 C15 Cd1 62.9(3) . 6_666 ?
O8 C15 Cd1 58.9(3) . 6_666 ?
C14 C15 Cd1 175.6(5) . 6_666 ?
C17 C16 C14 117.9(7) . . ?
C17 C16 H16 121.0 . . ?
C14 C16 H16 121.0 . . ?
C18 C17 C16 126.5(9) . . ?
C18 C17 N11 115.0(8) . . ?
C16 C17 N11 118.2(8) . . ?
C17 C18 C12 116.4(7) . . ?
C17 C18 H18 121.8 . . ?
C12 C18 H18 121.8 . . ?
O8 Cd1 O5 142.52(16) 8_656 . ?
O8 Cd1 O1 90.97(15) 8_656 . ?
O5 Cd1 O1 117.56(14) . . ?
O8 Cd1 O7 56.81(14) 8_656 8_656 ?
O5 Cd1 O7 85.71(14) . 8_656 ?
O1 Cd1 O7 131.59(14) . 8_656 ?
O8 Cd1 O3 88.69(15) 8_656 1_554 ?
O5 Cd1 O3 95.36(14) . 1_554 ?
O1 Cd1 O3 121.41(16) . 1_554 ?
O7 Cd1 O3 95.24(15) 8_656 1_554 ?
O8 Cd1 O6 162.54(17) 8_656 . ?
O5 Cd1 O6 54.76(16) . . ?
O1 Cd1 O6 77.49(16) . . ?
O7 Cd1 O6 140.34(16) 8_656 . ?
O3 Cd1 O6 86.31(16) 1_554 . ?
O8 Cd1 O2 92.09(15) 8_656 . ?
O5 Cd1 O2 86.97(13) . . ?
O1 Cd1 O2 53.74(13) . . ?
O7 Cd1 O2 89.24(12) 8_656 . ?
O3 Cd1 O2 175.09(17) 1_554 . ?
O6 Cd1 O2 91.53(15) . . ?
O8 Cd1 O4 90.30(16) 8_656 1_554 ?
O5 Cd1 O4 121.42(16) . 1_554 ?
O1 Cd1 O4 68.79(16) . 1_554 ?
O7 Cd1 O4 136.52(15) 8_656 1_554 ?
O3 Cd1 O4 52.63(17) 1_554 1_554 ?
O6 Cd1 O4 73.40(17) . 1_554 ?
O2 Cd1 O4 122.50(14) . 1_554 ?
O8 Cd1 C15 28.73(16) 8_656 8_656 ?
O5 Cd1 C15 113.79(17) . 8_656 ?
O1 Cd1 C15 113.17(16) . 8_656 ?
O7 Cd1 C15 28.08(16) 8_656 8_656 ?
O3 Cd1 C15 92.03(17) 1_554 8_656 ?
O6 Cd1 C15 168.09(18) . 8_656 ?
O2 Cd1 C15 90.98(15) . 8_656 ?
O4 Cd1 C15 114.68(17) 1_554 8_656 ?
O8 Cd1 C11 169.94(16) 8_656 . ?
O5 Cd1 C11 27.42(16) . . ?
O1 Cd1 C11 96.91(15) . . ?
O7 Cd1 C11 113.13(16) 8_656 . ?
O3 Cd1 C11 92.50(15) 1_554 . ?
O6 Cd1 C11 27.43(17) . . ?
O2 Cd1 C11 87.58(14) . . ?
O4 Cd1 C11 98.36(16) 1_554 . ?
C15 Cd1 C11 141.21(18) 8_656 . ?
O8 Cd1 C1 91.98(17) 8_656 . ?
O5 Cd1 C1 103.41(16) . . ?
O1 Cd1 C1 26.26(17) . . ?
O7 Cd1 C1 112.04(17) 8_656 . ?
O3 Cd1 C1 147.66(19) 1_554 . ?
O6 Cd1 C1 83.46(18) . . ?
O2 Cd1 C1 27.47(17) . . ?
O4 Cd1 C1 95.04(18) 1_554 . ?
C15 Cd1 C1 103.82(17) 8_656 . ?
C11 Cd1 C1 92.34(17) . . ?
C10 N1 C9 107.0(8) . . ?
C10 N1 C7 130.2(7) . . ?
C9 N1 C7 122.8(7) . . ?
C1 O1 Cd1 93.6(4) . . ?
C1 O2 Cd1 87.0(4) . . ?
C5 O3 Cd1 96.3(4) . 1_556 ?
C5 O4 Cd1 89.1(5) . 1_556 ?
C11 O5 Cd1 91.7(3) . . ?
C11 O6 Cd1 89.4(4) . . ?
C15 O7 Cd1 89.1(3) . 6_666 ?
C15 O8 Cd1 92.4(3) . 6_666 ?

_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        28.94
_diffrn_measured_fraction_theta_full 0.900
_refine_diff_density_max         4.793
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.187

# Attachment 'In-5TIA.cif'

data_In-5TIA
_database_code_depnum_ccdc_archive 'CCDC 845048'
#TrackingRef 'In-5TIA.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H10 In N6 O8'
_chemical_formula_sum            'C20 H10 In N6 O8'
_chemical_formula_weight         577.16

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'
In In -0.7276 1.3100 '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           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   26.6386(5)
_cell_length_b                   26.6386(5)
_cell_length_c                   9.8419(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6984.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'Rod shape'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41933
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         28.97
_reflns_number_total             8329
_reflns_number_gt                6118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 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^)+(0.1186P)^2^+18.6069P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2224
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 -0.08177(18) -0.00088(18) 0.7183(5) 0.0327(10) Uani 1 1 d . . .
C2 C -0.06649(18) -0.02107(18) 0.5847(5) 0.0321(10) Uani 1 1 d . . .
C3 C -0.0838(2) -0.0002(2) 0.4642(5) 0.0408(12) Uani 1 1 d . . .
H3 H -0.1050 0.0276 0.4654 0.049 Uiso 1 1 calc R . .
C4 C -0.0692(2) -0.0215(2) 0.3421(5) 0.0467(13) Uani 1 1 d . . .
C5 C -0.0882(2) -0.0023(3) 0.2117(6) 0.0581(17) Uani 1 1 d . . .
C6 C -0.0370(2) -0.0611(2) 0.3366(6) 0.0518(15) Uani 1 1 d . . .
H6 H -0.0275 -0.0746 0.2534 0.062 Uiso 1 1 calc R . .
C7 C -0.0188(3) -0.0807(2) 0.4552(6) 0.0507(14) Uani 1 1 d . . .
C8 C -0.0335(2) -0.0614(2) 0.5799(5) 0.0400(11) Uani 1 1 d . . .
H8 H -0.0213 -0.0754 0.6599 0.048 Uiso 1 1 calc R . .
C10 C 0.0223(3) -0.1533(2) 0.3460(7) 0.145(5) Uiso 1 1 d G . .
H10 H 0.0023 -0.1546 0.2687 0.174 Uiso 1 1 calc R . .
N2 N 0.0639(3) -0.1845(2) 0.3780(7) 0.149(5) Uani 1 1 d G . .
N3 N 0.0831(3) -0.1692(2) 0.5062(7) 0.182(6) Uani 1 1 d G . .
C9 C 0.0532(2) -0.12859(19) 0.5534(6) 0.161(7) Uani 1 1 d G . .
H9 H 0.0569 -0.1110 0.6344 0.194 Uiso 1 1 calc R . .
N4 N 0.11020(18) 0.16985(17) 1.1721(5) 0.084(2) Uiso 1 1 d G . .
C19 C 0.13641(15) 0.12357(15) 1.1624(4) 0.091(3) Uiso 1 1 d G . .
H19 H 0.1252 0.0949 1.1179 0.109 Uiso 1 1 calc R . .
N5 N 0.18271(19) 0.12880(19) 1.2325(6) 0.102(2) Uiso 1 1 d G . .
N6 N 0.18511(18) 0.17833(19) 1.2855(5) 0.124(3) Uiso 1 1 d G . .
C20 C 0.14029(19) 0.20369(17) 1.2482(5) 0.106(3) Uiso 1 1 d G . .
H20 H 0.1321 0.2367 1.2698 0.127 Uiso 1 1 calc R . .
C11 C -0.0515(2) 0.1102(2) 0.9904(5) 0.0381(11) Uani 1 1 d . . .
C12 C -0.0171(2) 0.1523(2) 1.0275(6) 0.0408(11) Uani 1 1 d . . .
C13 C -0.0329(2) 0.2020(2) 1.0221(5) 0.0398(11) Uani 1 1 d . . .
H13 H -0.0654 0.2098 0.9943 0.048 Uiso 1 1 calc R . .
C14 C 0.0000(2) 0.2396(2) 1.0586(6) 0.0451(13) Uani 1 1 d . . .
C15 C -0.0144(2) 0.2943(2) 1.0536(6) 0.0481(13) Uani 1 1 d . . .
C16 C 0.0473(2) 0.2281(2) 1.1077(9) 0.0636(19) Uani 1 1 d . . .
H16 H 0.0688 0.2537 1.1351 0.076 Uiso 1 1 calc R . .
C17 C 0.0627(2) 0.1788(2) 1.1161(9) 0.0605(17) Uani 1 1 d . . .
C18 C 0.0311(2) 0.1400(2) 1.0718(8) 0.0521(15) Uani 1 1 d . . .
H18 H 0.0420 0.1069 1.0719 0.063 Uiso 1 1 calc R . .
In1 In -0.109043(14) 0.032464(14) 0.95914(4) 0.03969(16) Uani 1 1 d . . .
N1 N 0.0181(3) -0.1208(3) 0.4547(7) 0.085(2) Uani 1 1 d G . .
O1 O -0.06976(13) -0.02476(13) 0.8227(3) 0.0360(7) Uani 1 1 d . . .
O2 O -0.10597(15) 0.04009(14) 0.7279(4) 0.0444(9) Uani 1 1 d . . .
O3 O -0.10698(16) 0.0390(2) 0.2037(4) 0.0600(13) Uani 1 1 d . . .
O4 O -0.0844(2) -0.0268(2) 0.1049(5) 0.0760(15) Uani 1 1 d . . .
O6 O -0.09757(15) 0.11796(15) 0.9734(4) 0.0437(9) Uani 1 1 d . . .
O5 O -0.03406(15) 0.06647(14) 0.9805(4) 0.0435(9) Uani 1 1 d . . .
O8 O 0.0192(2) 0.32680(17) 1.0765(7) 0.0767(16) Uani 1 1 d . . .
O7 O -0.05708(17) 0.30749(15) 1.0243(4) 0.0477(9) 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
C1 0.037(2) 0.037(2) 0.023(2) -0.0091(18) -0.0061(18) 0.0053(19)
C2 0.036(2) 0.039(2) 0.021(2) -0.0022(18) -0.0026(18) -0.0007(19)
C3 0.044(3) 0.054(3) 0.025(2) 0.000(2) -0.008(2) 0.002(2)
C4 0.047(3) 0.066(4) 0.027(3) -0.004(2) -0.002(2) -0.009(3)
C5 0.038(3) 0.102(6) 0.035(3) 0.003(3) -0.006(2) -0.008(3)
C6 0.055(3) 0.066(4) 0.034(3) -0.018(3) 0.010(2) -0.009(3)
C7 0.058(4) 0.055(3) 0.039(3) -0.006(3) 0.007(3) 0.006(3)
C8 0.050(3) 0.047(3) 0.023(2) 0.001(2) 0.001(2) 0.003(2)
N2 0.164(11) 0.116(8) 0.167(12) -0.005(8) 0.035(9) 0.051(8)
N3 0.147(12) 0.162(12) 0.237(17) -0.033(12) 0.033(11) 0.074(10)
C9 0.169(15) 0.211(18) 0.104(10) -0.018(10) -0.017(9) 0.072(13)
C11 0.038(3) 0.047(3) 0.030(2) -0.007(2) 0.005(2) -0.005(2)
C12 0.042(3) 0.039(3) 0.042(3) -0.003(2) 0.001(2) -0.002(2)
C13 0.039(3) 0.045(3) 0.036(3) 0.005(2) 0.001(2) 0.005(2)
C14 0.048(3) 0.035(3) 0.052(3) 0.006(2) 0.004(2) -0.002(2)
C15 0.054(3) 0.040(3) 0.051(3) 0.004(2) 0.004(3) 0.005(2)
C16 0.045(3) 0.040(3) 0.106(6) 0.001(3) -0.001(4) -0.005(2)
C17 0.044(3) 0.042(3) 0.095(5) 0.003(3) -0.004(3) 0.002(2)
C18 0.041(3) 0.037(3) 0.078(4) 0.003(3) 0.004(3) 0.000(2)
In1 0.0358(2) 0.0444(2) 0.0389(2) -0.01753(15) -0.00253(15) 0.00082(14)
N1 0.105(6) 0.087(5) 0.064(4) -0.015(4) 0.015(4) 0.016(4)
O1 0.0432(19) 0.0433(19) 0.0216(15) -0.0029(14) -0.0049(14) 0.0072(15)
O2 0.052(2) 0.043(2) 0.039(2) -0.0028(16) -0.0092(17) 0.0112(16)
O3 0.053(2) 0.101(4) 0.025(2) 0.016(2) 0.0017(17) 0.015(2)
O4 0.083(4) 0.111(4) 0.034(2) -0.003(3) -0.008(2) -0.030(3)
O6 0.042(2) 0.045(2) 0.043(2) -0.0093(17) -0.0031(16) -0.0012(16)
O5 0.047(2) 0.0378(19) 0.046(2) -0.0080(16) 0.0016(17) 0.0001(16)
O8 0.065(3) 0.039(2) 0.126(5) 0.005(3) -0.007(3) 0.000(2)
O7 0.055(2) 0.043(2) 0.046(2) 0.0009(17) -0.0041(18) 0.0007(18)

_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 O1 1.250(6) . ?
C1 O2 1.271(6) . ?
C1 C2 1.478(6) . ?
C2 C3 1.389(7) . ?
C2 C8 1.389(7) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.359(9) . ?
C4 C5 1.471(8) . ?
C5 O3 1.212(9) . ?
C5 O4 1.242(8) . ?
C6 C7 1.367(9) . ?
C6 H6 0.9300 . ?
C7 N1 1.453(10) . ?
C7 C8 1.387(7) . ?
C8 H8 0.9300 . ?
C10 N1 1.381(8) . ?
C10 N2 1.4200 . ?
C10 H10 0.9300 . ?
N2 N3 1.4200 . ?
N3 C9 1.4200 . ?
C9 N1 1.365(10) . ?
C9 H9 0.9300 . ?
N4 C17 1.401(8) . ?
N4 C19 1.4199 . ?
N4 C20 1.4200 . ?
C19 N5 1.4200 . ?
C19 H19 0.9300 . ?
N5 N6 1.4202 . ?
N6 C20 1.4200 . ?
C20 H20 0.9300 . ?
C11 O6 1.255(7) . ?
C11 O5 1.258(7) . ?
C11 C12 1.493(7) . ?
C12 C13 1.389(8) . ?
C12 C18 1.395(8) . ?
C13 C14 1.381(8) . ?
C13 H13 0.9300 . ?
C14 C16 1.384(9) . ?
C14 C15 1.506(8) . ?
C15 O7 1.224(8) . ?
C15 O8 1.266(8) . ?
C15 In1 2.623(6) 8_567 ?
C16 C17 1.376(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(9) . ?
C18 H18 0.9300 . ?
In1 O5 2.203(4) . ?
In1 O8 2.221(5) 7_557 ?
In1 O4 2.231(6) 1_556 ?
In1 O1 2.285(3) . ?
In1 O2 2.286(4) . ?
In1 O6 2.302(4) . ?
In1 O7 2.324(4) 7_557 ?
In1 O3 2.414(4) 1_556 ?
In1 C15 2.623(6) 7_557 ?
O3 In1 2.414(4) 1_554 ?
O4 In1 2.232(6) 1_554 ?
O8 In1 2.221(5) 8_567 ?
O7 In1 2.324(4) 8_567 ?

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 C1 O2 120.4(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 121.2(4) . . ?
C3 C2 C8 119.4(5) . . ?
C3 C2 C1 121.5(5) . . ?
C8 C2 C1 119.1(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 C4 C3 122.0(5) . . ?
C6 C4 C5 117.0(5) . . ?
C3 C4 C5 121.1(6) . . ?
O3 C5 O4 117.1(6) . . ?
O3 C5 C4 121.1(6) . . ?
O4 C5 C4 121.8(7) . . ?
C4 C6 C7 119.0(5) . . ?
C4 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 N1 121.2(5) . . ?
C6 C7 C8 121.0(6) . . ?
N1 C7 C8 117.7(6) . . ?
C7 C8 C2 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C2 C8 H8 120.2 . . ?
N1 C10 N2 105.0(4) . . ?
N1 C10 H10 127.5 . . ?
N2 C10 H10 127.5 . . ?
C10 N2 N3 108.0 . . ?
C9 N3 N2 108.0 . . ?
N1 C9 N3 105.4(4) . . ?
N1 C9 H9 127.3 . . ?
N3 C9 H9 127.3 . . ?
C17 N4 C19 124.5(3) . . ?
C17 N4 C20 127.5(3) . . ?
C19 N4 C20 108.0 . . ?
N4 C19 N5 108.0 . . ?
N4 C19 H19 126.0 . . ?
N5 C19 H19 126.0 . . ?
C19 N5 N6 108.0 . . ?
C20 N6 N5 108.0 . . ?
N4 C20 N6 108.0 . . ?
N4 C20 H20 126.0 . . ?
N6 C20 H20 126.0 . . ?
O6 C11 O5 120.2(5) . . ?
O6 C11 C12 120.6(5) . . ?
O5 C11 C12 119.2(5) . . ?
C13 C12 C18 120.9(5) . . ?
C13 C12 C11 121.3(5) . . ?
C18 C12 C11 117.7(5) . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C16 120.6(5) . . ?
C13 C14 C15 122.0(5) . . ?
C16 C14 C15 117.3(5) . . ?
O7 C15 O8 120.0(5) . . ?
O7 C15 C14 121.6(6) . . ?
O8 C15 C14 118.3(6) . . ?
O7 C15 In1 62.3(3) . 8_567 ?
O8 C15 In1 57.7(3) . 8_567 ?
C14 C15 In1 175.6(4) . 8_567 ?
C17 C16 C14 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C14 C16 H16 119.9 . . ?
C16 C17 N4 117.1(6) . . ?
C16 C17 C18 120.4(6) . . ?
N4 C17 C18 122.5(5) . . ?
C12 C18 C17 118.5(5) . . ?
C12 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
O5 In1 O8 165.24(16) . 7_557 ?
O5 In1 O4 87.89(17) . 1_556 ?
O8 In1 O4 83.6(2) 7_557 1_556 ?
O5 In1 O1 85.14(13) . . ?
O8 In1 O1 81.17(17) 7_557 . ?
O4 In1 O1 76.78(17) 1_556 . ?
O5 In1 O2 91.49(15) . . ?
O8 In1 O2 85.7(2) 7_557 . ?
O4 In1 O2 133.80(17) 1_556 . ?
O1 In1 O2 57.17(12) . . ?
O5 In1 O6 57.80(14) . . ?
O8 In1 O6 136.41(16) 7_557 . ?
O4 In1 O6 128.44(16) 1_556 . ?
O1 In1 O6 129.42(13) . . ?
O2 In1 O6 88.17(14) . . ?
O5 In1 O7 138.13(15) . 7_557 ?
O8 In1 O7 56.62(17) 7_557 7_557 ?
O4 In1 O7 115.82(18) 1_556 7_557 ?
O1 In1 O7 131.88(13) . 7_557 ?
O2 In1 O7 94.54(14) . 7_557 ?
O6 In1 O7 81.00(14) . 7_557 ?
O5 In1 O3 81.62(15) . 1_556 ?
O8 In1 O3 102.7(2) 7_557 1_556 ?
O4 In1 O3 53.40(18) 1_556 1_556 ?
O1 In1 O3 128.61(14) . 1_556 ?
O2 In1 O3 170.14(17) . 1_556 ?
O6 In1 O3 82.20(16) . 1_556 ?
O7 In1 O3 86.06(14) 7_557 1_556 ?
O5 In1 C15 165.93(18) . 7_557 ?
O8 In1 C15 28.80(19) 7_557 7_557 ?
O4 In1 C15 100.93(19) 1_556 7_557 ?
O1 In1 C15 107.42(17) . 7_557 ?
O2 In1 C15 90.23(17) . 7_557 ?
O6 In1 C15 108.33(18) . 7_557 ?
O7 In1 C15 27.81(18) 7_557 7_557 ?
O3 In1 C15 94.78(17) 1_556 7_557 ?
C7 N1 C10 121.3(7) . . ?
C7 N1 C9 125.0(6) . . ?
C10 N1 C9 113.6(7) . . ?
C1 O1 In1 91.5(3) . . ?
C1 O2 In1 90.9(3) . . ?
C5 O3 In1 90.5(4) . 1_554 ?
C5 O4 In1 98.5(5) . 1_554 ?
C11 O6 In1 88.6(3) . . ?
C11 O5 In1 93.1(3) . . ?
C15 O8 In1 93.5(4) . 8_567 ?
C15 O7 In1 89.8(4) . 8_567 ?

_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_theta_full        28.97
_diffrn_measured_fraction_theta_full 0.899
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.130