# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Qiang Xu'
_publ_contact_author_address     
;
Ikeda, Osaka
563-8577
;

_publ_contact_author_email       q.xu@aist.go.jp
loop_
_publ_author_name
'Xiaojun Gu'
'Zhang-Hui Lu'
'Qiang Xu'
# Attachment '- 100824 cif.cif'

#=========================================================================END
data_1
_database_code_depnum_ccdc_archive 'CCDC 762239'
#TrackingRef '- 100824 cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34.33 In3 N6 O18.67'
_chemical_formula_weight         1242.19

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   38.771(5)
_cell_length_b                   38.771(5)
_cell_length_c                   38.771(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     58282(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2432
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14704
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_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  'Rigaku RAXIS RAPID IP'
_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            242959
_diffrn_reflns_av_R_equivalents  0.1918
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.44
_reflns_number_total             11091
_reflns_number_gt                9724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.0625P)^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    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   -0.01(4)
_refine_ls_number_reflns         11091
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.009
_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
In1 In 0.050022(13) 0.0000 0.2500 0.02415(12) Uani 1 2 d S . .
In2 In 0.129919(9) 0.014742(9) 0.207622(9) 0.02246(9) Uani 1 1 d . . .
O1 O 0.10274(13) 0.0000 0.2500 0.0250(11) Uani 1 2 d S . .
O7 O 0.04732(11) 0.04952(11) 0.22200(11) 0.0434(11) Uani 1 1 d . . .
O5 O 0.09683(12) -0.01218(12) 0.17224(11) 0.0490(12) Uani 1 1 d . . .
O6 O 0.09994(12) 0.06210(10) 0.20111(12) 0.0453(11) Uani 1 1 d . . .
O3 O 0.16480(12) -0.02922(11) 0.20880(12) 0.0481(12) Uani 1 1 d . . .
N3 N 0.15862(13) 0.03198(12) 0.16067(13) 0.0336(11) Uani 1 1 d . . .
O4 O 0.04827(12) -0.02648(12) 0.20020(12) 0.0497(12) Uani 1 1 d . . .
C17 C 0.17975(17) 0.07828(16) 0.12594(16) 0.0407(15) Uani 1 1 d . . .
H17A H 0.1829 0.1019 0.1230 0.049 Uiso 1 1 calc R . .
C20 C 0.18458(17) 0.02073(16) 0.10671(16) 0.0428(16) Uani 1 1 d . . .
H20A H 0.1911 0.0046 0.0902 0.051 Uiso 1 1 calc R . .
O2 O 0.16781(11) 0.04475(12) 0.23559(11) 0.0452(11) Uani 1 1 d . . .
C14 C 0.06860(17) -0.02774(17) 0.17477(15) 0.0390(15) Uani 1 1 d . . .
C11 C 0.05821(19) -0.04892(18) 0.14425(18) 0.0529(19) Uani 1 1 d . . .
C16 C 0.19034(15) 0.05583(15) 0.10103(14) 0.0337(13) Uani 1 1 d . . .
C1 C 0.17733(14) -0.04613(15) 0.23319(15) 0.0330(13) Uani 1 1 d . . .
C19 C 0.16937(18) 0.01022(15) 0.13660(16) 0.0424(15) Uani 1 1 d . . .
H19A H 0.1664 -0.0133 0.1403 0.051 Uiso 1 1 calc R . .
O8 O -0.00324(17) 0.0000 0.2500 0.0573(18) Uani 1 2 d S . .
C15 C 0.06850(15) 0.06827(15) 0.20612(15) 0.0345(13) Uani 1 1 d . . .
C18 C 0.16438(18) 0.06579(16) 0.15559(16) 0.0448(16) Uani 1 1 d . . .
H18A H 0.1578 0.0813 0.1726 0.054 Uiso 1 1 calc R . .
C2 C 0.2060(2) -0.07023(19) 0.22550(19) 0.0533(18) Uani 1 1 d . . .
C8 C 0.0395(3) -0.0884(3) 0.0875(2) 0.088(3) Uani 1 1 d . . .
C3 C 0.2239(2) -0.0865(3) 0.2505(2) 0.090(4) Uani 1 1 d . . .
H3A H 0.2176 -0.0829 0.2734 0.108 Uiso 1 1 calc R . .
N1 N 0.0517(2) -0.1169(2) 0.0402(2) 0.105(3) Uani 1 1 d . . .
C5 C 0.2609(3) -0.1132(2) 0.2105(3) 0.087(3) Uani 1 1 d . . .
C12 C 0.0804(2) -0.0538(3) 0.1174(2) 0.088(3) Uani 1 1 d . . .
H12A H 0.1027 -0.0449 0.1185 0.106 Uiso 1 1 calc R . .
N2 N 0.0283(2) -0.1095(3) 0.0605(2) 0.106(3) Uani 1 1 d . . .
C7 C 0.2164(2) -0.0753(3) 0.1917(2) 0.087(3) Uani 1 1 d . . .
H7A H 0.2054 -0.0637 0.1737 0.105 Uiso 1 1 calc R . .
C4 C 0.2508(3) -0.1081(3) 0.2437(3) 0.110(4) Uani 1 1 d . . .
H4A H 0.2622 -0.1192 0.2616 0.132 Uiso 1 1 calc R . .
C6 C 0.2434(3) -0.0979(3) 0.1850(3) 0.112(4) Uani 1 1 d . . .
H6A H 0.2495 -0.1024 0.1622 0.134 Uiso 1 1 calc R . .
C10 C 0.0261(3) -0.0652(3) 0.1430(2) 0.094(3) Uani 1 1 d . . .
H10A H 0.0109 -0.0641 0.1615 0.113 Uiso 1 1 calc R . .
C13 C 0.0696(3) -0.0719(3) 0.0887(2) 0.111(4) Uani 1 1 d . . .
H13A H 0.0839 -0.0726 0.0695 0.133 Uiso 1 1 calc R . .
C9 C 0.0180(3) -0.0828(3) 0.1136(3) 0.111(4) Uani 1 1 d . . .
H9A H -0.0042 -0.0916 0.1117 0.133 Uiso 1 1 calc R . .
O1W O 0.1662(4) 0.1662(4) 0.1662(4) 0.250(11) Uiso 1 3 d S . .
O2W O -0.0857(10) -0.0950(10) 0.3040(10) 0.56(2) Uiso 1 1 d . . .
O3W O 0.1048(9) -0.0353(10) 0.0070(9) 0.57(2) Uiso 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
In1 0.0250(3) 0.0244(3) 0.0231(3) 0.0029(2) 0.000 0.000
In2 0.0250(2) 0.02399(19) 0.01839(18) 0.00304(14) 0.00198(14) 0.00085(15)
O1 0.030(3) 0.025(3) 0.020(3) -0.004(2) 0.000 0.000
O7 0.040(2) 0.035(2) 0.055(3) 0.020(2) 0.007(2) 0.011(2)
O5 0.057(3) 0.050(3) 0.040(3) -0.006(2) -0.005(2) -0.019(2)
O6 0.049(3) 0.031(2) 0.055(3) 0.013(2) 0.002(2) 0.003(2)
O3 0.057(3) 0.045(3) 0.043(3) 0.003(2) 0.012(2) 0.026(2)
N3 0.038(3) 0.026(2) 0.037(3) 0.002(2) 0.008(2) -0.002(2)
O4 0.046(3) 0.061(3) 0.042(3) -0.015(2) 0.000(2) -0.008(2)
C17 0.057(4) 0.030(3) 0.034(3) 0.003(3) 0.014(3) 0.002(3)
C20 0.056(4) 0.037(4) 0.036(3) -0.001(3) 0.027(3) -0.001(3)
O2 0.043(3) 0.057(3) 0.036(2) 0.007(2) -0.003(2) -0.021(2)
C14 0.042(4) 0.050(4) 0.025(3) -0.004(3) -0.004(3) -0.004(3)
C11 0.061(5) 0.051(4) 0.046(4) -0.027(3) -0.008(3) -0.015(4)
C16 0.041(3) 0.038(3) 0.022(3) 0.010(2) 0.009(2) 0.002(3)
C1 0.034(3) 0.032(3) 0.033(3) 0.004(3) 0.007(3) 0.015(3)
C19 0.063(4) 0.024(3) 0.041(4) 0.006(3) 0.017(3) 0.010(3)
O8 0.041(4) 0.070(5) 0.061(4) 0.011(4) 0.000 0.000
C15 0.037(3) 0.030(3) 0.036(3) 0.010(3) 0.005(3) 0.005(3)
C18 0.066(5) 0.033(3) 0.036(3) 0.000(3) 0.015(3) 0.002(3)
C2 0.055(4) 0.055(4) 0.050(4) 0.000(3) 0.017(4) 0.020(4)
C8 0.080(6) 0.121(8) 0.065(6) -0.064(6) -0.003(5) -0.027(6)
C3 0.090(7) 0.125(8) 0.054(5) 0.020(5) 0.017(5) 0.081(6)
N1 0.096(6) 0.130(8) 0.090(6) -0.076(6) -0.008(5) 0.001(6)
C5 0.092(7) 0.088(7) 0.080(6) -0.005(5) 0.001(5) 0.071(6)
C12 0.076(6) 0.130(9) 0.058(5) -0.039(6) 0.010(5) -0.031(6)
N2 0.091(6) 0.139(8) 0.087(6) -0.065(6) -0.016(5) -0.016(6)
C7 0.077(6) 0.115(8) 0.070(6) 0.007(5) 0.010(5) 0.063(6)
C4 0.097(7) 0.159(10) 0.073(6) 0.021(6) 0.010(6) 0.100(8)
C6 0.103(8) 0.157(11) 0.075(6) -0.009(7) 0.022(6) 0.093(8)
C10 0.076(6) 0.132(9) 0.076(6) -0.051(6) 0.005(5) -0.036(6)
C13 0.118(9) 0.159(11) 0.054(6) -0.066(7) 0.026(6) -0.030(8)
C9 0.084(7) 0.142(10) 0.107(8) -0.075(8) -0.008(6) -0.053(7)

_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
In1 O1 2.044(5) . ?
In1 O8 2.065(7) . ?
In1 O4 2.188(4) . ?
In1 O4 2.188(4) 28_445 ?
In1 O7 2.208(4) . ?
In1 O7 2.208(4) 28_445 ?
In2 O1 2.034(3) . ?
In2 O5 2.149(4) . ?
In2 O2 2.165(4) . ?
In2 O3 2.176(4) . ?
In2 O6 2.188(4) . ?
In2 N3 2.236(5) . ?
O1 In2 2.034(3) 28_445 ?
O7 C15 1.258(7) . ?
O5 C14 1.254(8) . ?
O6 C15 1.257(7) . ?
O3 C1 1.249(7) . ?
N3 C19 1.325(7) . ?
N3 C18 1.344(8) . ?
O4 C14 1.263(7) . ?
C17 C16 1.363(8) . ?
C17 C18 1.382(8) . ?
C17 H17A 0.9300 . ?
C20 C19 1.363(8) . ?
C20 C16 1.396(8) . ?
C20 H20A 0.9300 . ?
O2 C1 1.267(7) 28_445 ?
C14 C11 1.496(8) . ?
C11 C12 1.362(11) . ?
C11 C10 1.396(11) . ?
C16 C15 1.493(8) 5 ?
C1 O2 1.267(7) 28_445 ?
C1 C2 1.484(8) . ?
C19 H19A 0.9300 . ?
C15 C16 1.493(8) 9 ?
C18 H18A 0.9300 . ?
C2 C3 1.349(10) . ?
C2 C7 1.385(11) . ?
C8 C13 1.332(13) . ?
C8 C9 1.329(13) . ?
C8 N2 1.400(10) . ?
C3 C4 1.361(10) . ?
C3 H3A 0.9300 . ?
N1 N2 1.232(11) . ?
N1 C5 1.453(10) 24_544 ?
C5 C6 1.337(13) . ?
C5 C4 1.361(12) . ?
C5 N1 1.453(10) 46_444 ?
C12 C13 1.381(11) . ?
C12 H12A 0.9300 . ?
C7 C6 1.392(11) . ?
C7 H7A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C10 C9 1.366(12) . ?
C10 H10A 0.9300 . ?
C13 H13A 0.9300 . ?
C9 H9A 0.9300 . ?

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 In1 O8 180.0 . . ?
O1 In1 O4 91.78(12) . . ?
O8 In1 O4 88.22(12) . . ?
O1 In1 O4 91.78(12) . 28_445 ?
O8 In1 O4 88.22(12) . 28_445 ?
O4 In1 O4 176.4(2) . 28_445 ?
O1 In1 O7 92.72(11) . . ?
O8 In1 O7 87.28(11) . . ?
O4 In1 O7 88.43(18) . . ?
O4 In1 O7 91.40(18) 28_445 . ?
O1 In1 O7 92.72(11) . 28_445 ?
O8 In1 O7 87.28(11) . 28_445 ?
O4 In1 O7 91.40(18) . 28_445 ?
O4 In1 O7 88.43(18) 28_445 28_445 ?
O7 In1 O7 174.6(2) . 28_445 ?
O1 In2 O5 94.01(15) . . ?
O1 In2 O2 95.63(14) . . ?
O5 In2 O2 170.36(16) . . ?
O1 In2 O3 94.87(14) . . ?
O5 In2 O3 90.22(19) . . ?
O2 In2 O3 89.35(18) . . ?
O1 In2 O6 93.09(14) . . ?
O5 In2 O6 90.96(18) . . ?
O2 In2 O6 88.13(17) . . ?
O3 In2 O6 171.85(17) . . ?
O1 In2 N3 178.41(17) . . ?
O5 In2 N3 85.56(18) . . ?
O2 In2 N3 84.80(17) . . ?
O3 In2 N3 86.66(16) . . ?
O6 In2 N3 85.39(17) . . ?
In2 O1 In2 117.6(2) 28_445 . ?
In2 O1 In1 121.21(12) 28_445 . ?
In2 O1 In1 121.21(12) . . ?
C15 O7 In1 135.4(4) . . ?
C14 O5 In2 134.8(4) . . ?
C15 O6 In2 131.1(4) . . ?
C1 O3 In2 132.0(4) . . ?
C19 N3 C18 117.7(5) . . ?
C19 N3 In2 122.7(4) . . ?
C18 N3 In2 119.6(4) . . ?
C14 O4 In1 133.4(4) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C20 C16 119.6(6) . . ?
C19 C20 H20A 120.2 . . ?
C16 C20 H20A 120.2 . . ?
C1 O2 In2 134.3(4) 28_445 . ?
O5 C14 O4 126.0(6) . . ?
O5 C14 C11 115.9(6) . . ?
O4 C14 C11 118.1(6) . . ?
C12 C11 C10 118.3(7) . . ?
C12 C11 C14 120.6(7) . . ?
C10 C11 C14 121.0(7) . . ?
C17 C16 C20 117.5(5) . . ?
C17 C16 C15 121.1(5) . 5 ?
C20 C16 C15 121.4(5) . 5 ?
O3 C1 O2 126.0(5) . 28_445 ?
O3 C1 C2 118.0(5) . . ?
O2 C1 C2 115.9(5) 28_445 . ?
N3 C19 C20 123.0(6) . . ?
N3 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
O6 C15 O7 126.8(5) . . ?
O6 C15 C16 114.7(5) . 9 ?
O7 C15 C16 118.5(5) . 9 ?
N3 C18 C17 122.3(6) . . ?
N3 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C3 C2 C7 117.8(7) . . ?
C3 C2 C1 122.4(6) . . ?
C7 C2 C1 119.8(7) . . ?
C13 C8 C9 116.5(7) . . ?
C13 C8 N2 125.3(9) . . ?
C9 C8 N2 118.1(9) . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
N2 N1 C5 112.6(8) . 24_544 ?
C6 C5 C4 119.3(7) . . ?
C6 C5 N1 113.1(8) . 46_444 ?
C4 C5 N1 127.6(8) . 46_444 ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
N1 N2 C8 112.7(8) . . ?
C6 C7 C2 119.0(8) . . ?
C6 C7 H7A 120.5 . . ?
C2 C7 H7A 120.5 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C5 C6 C7 121.5(9) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C9 C10 C11 117.4(9) . . ?
C9 C10 H10A 121.3 . . ?
C11 C10 H10A 121.3 . . ?
C8 C13 C12 122.4(9) . . ?
C8 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C8 C9 C10 124.9(9) . . ?
C8 C9 H9A 117.5 . . ?
C10 C9 H9A 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 In2 O1 In2 137.91(13) . . . 28_445 ?
O2 In2 O1 In2 -42.48(13) . . . 28_445 ?
O3 In2 O1 In2 47.35(14) . . . 28_445 ?
O6 In2 O1 In2 -130.90(12) . . . 28_445 ?
N3 In2 O1 In2 -148(6) . . . 28_445 ?
O5 In2 O1 In1 -42.09(13) . . . . ?
O2 In2 O1 In1 137.52(13) . . . . ?
O3 In2 O1 In1 -132.65(14) . . . . ?
O6 In2 O1 In1 49.10(12) . . . . ?
N3 In2 O1 In1 32(6) . . . . ?
O8 In1 O1 In2 0(57) . . . 28_445 ?
O4 In1 O1 In2 -132.82(13) . . . 28_445 ?
O4 In1 O1 In2 47.18(13) 28_445 . . 28_445 ?
O7 In1 O1 In2 138.66(12) . . . 28_445 ?
O7 In1 O1 In2 -41.34(12) 28_445 . . 28_445 ?
O8 In1 O1 In2 0(37) . . . . ?
O4 In1 O1 In2 47.18(13) . . . . ?
O4 In1 O1 In2 -132.82(13) 28_445 . . . ?
O7 In1 O1 In2 -41.34(12) . . . . ?
O7 In1 O1 In2 138.66(12) 28_445 . . . ?
O1 In1 O7 C15 11.6(6) . . . . ?
O8 In1 O7 C15 -168.4(6) . . . . ?
O4 In1 O7 C15 -80.1(6) . . . . ?
O4 In1 O7 C15 103.5(6) 28_445 . . . ?
O7 In1 O7 C15 -168.4(6) 28_445 . . . ?
O1 In2 O5 C14 8.3(6) . . . . ?
O2 In2 O5 C14 -169.4(10) . . . . ?
O3 In2 O5 C14 103.2(6) . . . . ?
O6 In2 O5 C14 -84.9(6) . . . . ?
N3 In2 O5 C14 -170.2(6) . . . . ?
O1 In2 O6 C15 -36.0(5) . . . . ?
O5 In2 O6 C15 58.1(6) . . . . ?
O2 In2 O6 C15 -131.5(5) . . . . ?
O3 In2 O6 C15 156.4(11) . . . . ?
N3 In2 O6 C15 143.5(6) . . . . ?
O1 In2 O3 C1 -34.0(6) . . . . ?
O5 In2 O3 C1 -128.0(6) . . . . ?
O2 In2 O3 C1 61.6(6) . . . . ?
O6 In2 O3 C1 133.6(12) . . . . ?
N3 In2 O3 C1 146.4(6) . . . . ?
O1 In2 N3 C19 -125(5) . . . . ?
O5 In2 N3 C19 -50.9(5) . . . . ?
O2 In2 N3 C19 129.2(5) . . . . ?
O3 In2 N3 C19 39.6(5) . . . . ?
O6 In2 N3 C19 -142.2(5) . . . . ?
O1 In2 N3 C18 52(6) . . . . ?
O5 In2 N3 C18 126.6(5) . . . . ?
O2 In2 N3 C18 -53.2(5) . . . . ?
O3 In2 N3 C18 -142.9(5) . . . . ?
O6 In2 N3 C18 35.3(5) . . . . ?
O1 In1 O4 C14 -27.2(6) . . . . ?
O8 In1 O4 C14 152.8(6) . . . . ?
O4 In1 O4 C14 152.8(6) 28_445 . . . ?
O7 In1 O4 C14 65.5(6) . . . . ?
O7 In1 O4 C14 -120.0(6) 28_445 . . . ?
O1 In2 O2 C1 17.8(6) . . . 28_445 ?
O5 In2 O2 C1 -164.6(9) . . . 28_445 ?
O3 In2 O2 C1 -77.1(6) . . . 28_445 ?
O6 In2 O2 C1 110.7(6) . . . 28_445 ?
N3 In2 O2 C1 -163.8(6) . . . 28_445 ?
In2 O5 C14 O4 13.3(11) . . . . ?
In2 O5 C14 C11 -168.2(5) . . . . ?
In1 O4 C14 O5 -1.0(11) . . . . ?
In1 O4 C14 C11 -179.4(5) . . . . ?
O5 C14 C11 C12 7.3(11) . . . . ?
O4 C14 C11 C12 -174.0(8) . . . . ?
O5 C14 C11 C10 -175.0(8) . . . . ?
O4 C14 C11 C10 3.6(12) . . . . ?
C18 C17 C16 C20 0.8(10) . . . . ?
C18 C17 C16 C15 178.2(6) . . . 5 ?
C19 C20 C16 C17 -1.0(10) . . . . ?
C19 C20 C16 C15 -178.5(6) . . . 5 ?
In2 O3 C1 O2 12.4(10) . . . 28_445 ?
In2 O3 C1 C2 -167.6(5) . . . . ?
C18 N3 C19 C20 -2.6(10) . . . . ?
In2 N3 C19 C20 174.9(5) . . . . ?
C16 C20 C19 N3 2.0(11) . . . . ?
In2 O6 C15 O7 13.2(10) . . . . ?
In2 O6 C15 C16 -165.0(4) . . . 9 ?
In1 O7 C15 O6 2.1(10) . . . . ?
In1 O7 C15 C16 -179.8(4) . . . 9 ?
C19 N3 C18 C17 2.4(10) . . . . ?
In2 N3 C18 C17 -175.3(5) . . . . ?
C16 C17 C18 N3 -1.5(11) . . . . ?
O3 C1 C2 C3 172.1(8) . . . . ?
O2 C1 C2 C3 -7.9(12) 28_445 . . . ?
O3 C1 C2 C7 -4.7(11) . . . . ?
O2 C1 C2 C7 175.3(8) 28_445 . . . ?
C7 C2 C3 C4 -1.6(17) . . . . ?
C1 C2 C3 C4 -178.4(10) . . . . ?
C10 C11 C12 C13 5.7(16) . . . . ?
C14 C11 C12 C13 -176.6(10) . . . . ?
C5 N1 N2 C8 -176.0(10) 24_544 . . . ?
C13 C8 N2 N1 13.3(19) . . . . ?
C9 C8 N2 N1 -170.4(12) . . . . ?
C3 C2 C7 C6 2.8(16) . . . . ?
C1 C2 C7 C6 179.8(9) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
N1 C5 C4 C3 175.2(11) 46_444 . . . ?
C4 C5 C6 C7 4(2) . . . . ?
N1 C5 C6 C7 -174.2(11) 46_444 . . . ?
C2 C7 C6 C5 -3.9(19) . . . . ?
C12 C11 C10 C9 -5.1(16) . . . . ?
C14 C11 C10 C9 177.2(10) . . . . ?
C9 C8 C13 C12 9(2) . . . . ?
N2 C8 C13 C12 -174.6(12) . . . . ?
C11 C12 C13 C8 -8(2) . . . . ?
C13 C8 C9 C10 -9(2) . . . . ?
N2 C8 C9 C10 174.6(12) . . . . ?
C11 C10 C9 C8 7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.092

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.014 -0.020 -0.016 35862.8 541.0
_platon_squeeze_details          
; ?
;

#=========================================================================END
data_2
_database_code_depnum_ccdc_archive 'CCDC 762240'
#TrackingRef '- 100824 cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32.33 In3 N8 O16.67'
_chemical_formula_weight         1236.20

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   38.712(5)
_cell_length_b                   38.712(5)
_cell_length_c                   38.712(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     58016(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2317
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14848
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_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  'Rigaku RAXIS RAPID IP'
_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            239757
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.40
_reflns_number_total             10972
_reflns_number_gt                10339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.0446P)^2^+93.5802P] 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   0.02(3)
_refine_ls_number_reflns         10972
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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
In1 In 0.2500 0.544897(8) 0.0000 0.02360(7) Uani 1 2 d S . .
In2 In 0.292803(5) 0.625126(6) 0.013960(6) 0.02386(6) Uani 1 1 d . . .
O1 O 0.2500 0.59786(8) 0.0000 0.0217(6) Uani 1 2 d S . .
O6 O 0.22037(8) 0.54188(8) -0.04855(8) 0.0482(7) Uani 1 1 d . . .
O3 O 0.20154(8) 0.54255(8) 0.02924(8) 0.0481(7) Uani 1 1 d . . .
O5 O 0.29062(8) 0.66013(9) -0.03049(9) 0.0521(8) Uani 1 1 d . . .
O4 O 0.26503(8) 0.66354(8) 0.04379(9) 0.0516(8) Uani 1 1 d . . .
O7 O 0.29944(8) 0.59545(7) 0.06123(7) 0.0449(7) Uani 1 1 d . . .
O2 O 0.32750(7) 0.59141(9) -0.01338(9) 0.0534(8) Uani 1 1 d . . .
N3 N 0.33988(8) 0.65407(8) 0.02969(8) 0.0335(7) Uani 1 1 d . . .
C17 C 0.39999(10) 0.68743(10) 0.05076(10) 0.0361(8) Uani 1 1 d . . .
C14 C 0.26545(11) 0.67342(10) -0.04603(11) 0.0386(9) Uani 1 1 d . . .
C19 C 0.36278(10) 0.66432(12) 0.00657(11) 0.0424(10) Uani 1 1 d . . .
H19A H 0.3586 0.6593 -0.0165 0.051 Uiso 1 1 calc R . .
C18 C 0.39362(11) 0.68270(12) 0.01512(11) 0.0437(10) Uani 1 1 d . . .
C15 C 0.34613(11) 0.66016(12) 0.06355(10) 0.0427(10) Uani 1 1 d . . .
H15A H 0.3303 0.6527 0.0800 0.051 Uiso 1 1 calc R . .
C20 C 0.20414(10) 0.56362(10) -0.06754(10) 0.0350(8) Uani 1 1 d . . .
N4 N 0.41426(13) 0.69288(16) -0.01098(11) 0.0828(18) Uani 1 1 d . . .
H4A H 0.4334 0.7033 -0.0066 0.099 Uiso 1 1 calc R . .
H4B H 0.4083 0.6889 -0.0320 0.099 Uiso 1 1 calc R . .
C16 C 0.37544(11) 0.67711(12) 0.07403(11) 0.0451(10) Uani 1 1 d . . .
H16A H 0.3787 0.6817 0.0974 0.054 Uiso 1 1 calc R . .
C7 C 0.17556(11) 0.56305(13) 0.02947(12) 0.0445(10) Uani 1 1 d . . .
C4 C 0.14449(12) 0.55300(14) 0.05047(15) 0.0585(14) Uani 1 1 d . . .
O8 O 0.2500 0.49138(13) 0.0000 0.106(3) Uani 1 2 d S . .
C11 C 0.27314(14) 0.70271(13) -0.06961(14) 0.0578(13) Uani 1 1 d . . .
C5 C 0.14293(18) 0.52112(18) 0.0666(2) 0.103(3) Uani 1 1 d . . .
H5A H 0.1608 0.5053 0.0642 0.123 Uiso 1 1 calc R . .
C13 C 0.2534(2) 0.7499(2) -0.1060(2) 0.120(3) Uani 1 1 d . . .
H13A H 0.2353 0.7626 -0.1155 0.144 Uiso 1 1 calc R . .
C8 C 0.2858(2) 0.75955(19) -0.1123(2) 0.100(3) Uani 1 1 d . . .
C3 C 0.1184(2) 0.57483(19) 0.0554(2) 0.114(3) Uani 1 1 d . . .
H3A H 0.1195 0.5970 0.0461 0.137 Uiso 1 1 calc R . .
C10 C 0.30720(17) 0.71362(18) -0.0753(2) 0.090(2) Uani 1 1 d . . .
H10A H 0.3255 0.7018 -0.0651 0.108 Uiso 1 1 calc R . .
N1 N 0.05913(18) 0.52220(17) 0.1111(2) 0.123(3) Uani 1 1 d . . .
C9 C 0.31374(18) 0.7422(2) -0.0964(2) 0.112(3) Uani 1 1 d . . .
H9A H 0.3363 0.7498 -0.1000 0.134 Uiso 1 1 calc R . .
C1 C 0.08835(18) 0.53352(19) 0.0906(2) 0.095(3) Uani 1 1 d . . .
C12 C 0.24593(17) 0.72074(18) -0.0853(2) 0.107(3) Uani 1 1 d . . .
H12A H 0.2232 0.7136 -0.0822 0.129 Uiso 1 1 calc R . .
N2 N 0.29671(18) 0.78983(17) -0.1305(2) 0.122(3) Uani 1 1 d . . .
C6 C 0.1136(2) 0.5132(2) 0.0867(3) 0.139(5) Uani 1 1 d . . .
H6A H 0.1127 0.4918 0.0976 0.167 Uiso 1 1 calc R . .
C2 C 0.08913(19) 0.5647(2) 0.0745(3) 0.130(4) Uani 1 1 d . . .
H2A H 0.0702 0.5794 0.0761 0.156 Uiso 1 1 calc R . .
O1W O 0.3904(3) 0.6710(3) -0.0817(2) 0.215(5) Uani 1 1 d . . .
O2W O 0.3375(4) 0.6625(4) 0.1625(4) 0.291(12) Uani 1 3 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
In1 0.02190(15) 0.02550(15) 0.02341(15) 0.000 -0.00301(12) 0.000
In2 0.01959(11) 0.02618(12) 0.02579(11) 0.00170(9) -0.00425(8) -0.00249(9)
O1 0.0145(14) 0.0228(15) 0.0277(16) 0.000 -0.0065(13) 0.000
O6 0.0608(19) 0.0440(17) 0.0397(16) -0.0023(13) -0.0273(14) 0.0018(14)
O3 0.0394(16) 0.0477(17) 0.0572(19) 0.0099(14) 0.0217(14) -0.0010(13)
O5 0.0399(16) 0.061(2) 0.0555(18) 0.0320(16) -0.0125(14) -0.0118(14)
O4 0.0378(16) 0.0499(18) 0.067(2) -0.0313(16) -0.0114(15) 0.0059(14)
O7 0.0575(19) 0.0405(16) 0.0368(15) 0.0138(12) -0.0206(13) -0.0122(13)
O2 0.0281(14) 0.069(2) 0.063(2) -0.0232(17) 0.0114(14) -0.0020(14)
N3 0.0273(15) 0.0375(17) 0.0358(16) 0.0002(13) -0.0027(13) -0.0105(13)
C17 0.0308(18) 0.041(2) 0.036(2) -0.0008(16) -0.0080(16) -0.0082(16)
C14 0.045(2) 0.0309(18) 0.040(2) 0.0116(16) -0.0032(18) -0.0068(17)
C19 0.036(2) 0.057(3) 0.034(2) -0.0063(18) -0.0102(16) -0.0208(18)
C18 0.032(2) 0.058(3) 0.041(2) 0.0021(19) -0.0044(17) -0.0222(19)
C15 0.035(2) 0.062(3) 0.032(2) 0.0028(18) -0.0013(16) -0.0181(19)
C20 0.0322(18) 0.041(2) 0.0320(19) -0.0084(16) -0.0075(15) 0.0027(16)
N4 0.069(3) 0.141(5) 0.039(2) -0.004(3) 0.001(2) -0.065(3)
C16 0.036(2) 0.062(3) 0.037(2) -0.0011(19) -0.0065(18) -0.019(2)
C7 0.035(2) 0.057(3) 0.041(2) -0.001(2) 0.0112(18) -0.0087(19)
C4 0.041(2) 0.064(3) 0.070(3) 0.015(3) 0.028(2) -0.001(2)
O8 0.120(5) 0.028(3) 0.169(7) 0.000 0.048(5) 0.000
C11 0.057(3) 0.050(3) 0.067(3) 0.031(2) -0.016(2) -0.012(2)
C5 0.081(4) 0.069(4) 0.158(7) 0.045(4) 0.075(5) 0.020(3)
C13 0.094(5) 0.104(6) 0.163(8) 0.106(6) -0.009(5) -0.003(5)
C8 0.104(5) 0.079(4) 0.117(6) 0.071(4) -0.004(4) -0.025(4)
C3 0.096(5) 0.075(4) 0.172(8) 0.037(5) 0.097(6) 0.015(4)
C10 0.059(3) 0.082(4) 0.127(6) 0.062(4) 0.007(4) -0.007(3)
N1 0.104(5) 0.089(4) 0.176(7) 0.018(4) 0.104(5) -0.003(4)
C9 0.064(4) 0.108(6) 0.163(8) 0.096(6) 0.003(4) -0.018(4)
C1 0.070(4) 0.090(5) 0.125(6) 0.027(4) 0.070(4) -0.001(3)
C12 0.057(4) 0.095(5) 0.170(8) 0.099(5) -0.025(4) -0.010(3)
N2 0.111(5) 0.093(4) 0.162(7) 0.099(5) 0.022(5) 0.010(4)
C6 0.092(5) 0.109(6) 0.217(11) 0.096(7) 0.092(7) 0.024(5)
C2 0.066(4) 0.124(7) 0.199(10) 0.042(7) 0.081(6) 0.021(4)
O1W 0.189(9) 0.330(14) 0.126(6) -0.041(8) -0.048(6) -0.032(9)
O2W 0.291(12) 0.291(12) 0.291(12) -0.026(12) 0.026(12) 0.026(12)

_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
In1 O1 2.050(3) . ?
In1 O8 2.072(5) . ?
In1 O3 2.193(3) 27_544 ?
In1 O3 2.193(3) . ?
In1 O6 2.205(3) 27_544 ?
In1 O6 2.205(3) . ?
In2 O1 2.0377(15) . ?
In2 O2 2.151(3) . ?
In2 O4 2.168(3) . ?
In2 O7 2.176(3) . ?
In2 O5 2.192(3) . ?
In2 N3 2.224(3) . ?
O1 In2 2.0377(16) 27_544 ?
O6 C20 1.282(5) . ?
O3 C7 1.281(6) . ?
O5 C14 1.255(5) . ?
O4 C14 1.244(5) 27_544 ?
O7 C20 1.264(5) 27_544 ?
O2 C7 1.268(6) 27_544 ?
N3 C19 1.321(5) . ?
N3 C15 1.354(5) . ?
C17 C16 1.369(6) . ?
C17 C18 1.414(6) . ?
C17 C20 1.499(5) 29_554 ?
C14 O4 1.244(5) 27_544 ?
C14 C11 1.486(6) . ?
C19 C18 1.429(5) . ?
C19 H19A 0.9300 . ?
C18 N4 1.347(6) . ?
C15 C16 1.372(6) . ?
C15 H15A 0.9300 . ?
C20 O7 1.264(5) 27_544 ?
C20 C17 1.499(5) 33_454 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C16 H16A 0.9300 . ?
C7 O2 1.268(6) 27_544 ?
C7 C4 1.503(6) . ?
C4 C3 1.330(8) . ?
C4 C5 1.384(8) . ?
C11 C10 1.402(8) . ?
C11 C12 1.402(7) . ?
C5 C6 1.410(8) . ?
C5 H5A 0.9300 . ?
C13 C8 1.332(10) . ?
C13 C12 1.414(7) . ?
C13 H13A 0.9300 . ?
C8 C9 1.412(10) . ?
C8 N2 1.432(7) . ?
C3 C2 1.409(8) . ?
C3 H3A 0.9300 . ?
C10 C9 1.400(8) . ?
C10 H10A 0.9300 . ?
N1 N2 1.251(8) 13_455 ?
N1 C1 1.448(7) . ?
C9 H9A 0.9300 . ?
C1 C6 1.264(10) . ?
C1 C2 1.359(11) . ?
C12 H12A 0.9300 . ?
N2 N1 1.251(8) 37_454 ?
C6 H6A 0.9300 . ?
C2 H2A 0.9300 . ?

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 In1 O8 180.000(1) . . ?
O1 In1 O3 92.38(8) . 27_544 ?
O8 In1 O3 87.62(8) . 27_544 ?
O1 In1 O3 92.38(8) . . ?
O8 In1 O3 87.62(8) . . ?
O3 In1 O3 175.25(17) 27_544 . ?
O1 In1 O6 93.04(8) . 27_544 ?
O8 In1 O6 86.96(8) . 27_544 ?
O3 In1 O6 89.59(13) 27_544 27_544 ?
O3 In1 O6 90.16(13) . 27_544 ?
O1 In1 O6 93.04(8) . . ?
O8 In1 O6 86.96(8) . . ?
O3 In1 O6 90.16(13) 27_544 . ?
O3 In1 O6 89.59(13) . . ?
O6 In1 O6 173.93(16) 27_544 . ?
O1 In2 O2 93.61(10) . . ?
O1 In2 O4 95.36(10) . . ?
O2 In2 O4 171.03(11) . . ?
O1 In2 O7 92.61(9) . . ?
O2 In2 O7 91.13(14) . . ?
O4 In2 O7 88.44(13) . . ?
O1 In2 O5 94.63(9) . . ?
O2 In2 O5 90.74(15) . . ?
O4 In2 O5 88.57(14) . . ?
O7 In2 O5 172.40(12) . . ?
O1 In2 N3 178.98(11) . . ?
O2 In2 N3 85.91(12) . . ?
O4 In2 N3 85.12(12) . . ?
O7 In2 N3 86.51(11) . . ?
O5 In2 N3 86.28(11) . . ?
In2 O1 In2 117.59(14) . 27_544 ?
In2 O1 In1 121.20(7) . . ?
In2 O1 In1 121.20(7) 27_544 . ?
C20 O6 In1 135.1(3) . . ?
C7 O3 In1 130.5(3) . . ?
C14 O5 In2 131.3(3) . . ?
C14 O4 In2 135.9(3) 27_544 . ?
C20 O7 In2 131.6(3) 27_544 . ?
C7 O2 In2 135.1(3) 27_544 . ?
C19 N3 C15 118.9(3) . . ?
C19 N3 In2 121.1(3) . . ?
C15 N3 In2 119.9(2) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C20 119.3(3) . 29_554 ?
C18 C17 C20 121.8(4) . 29_554 ?
O4 C14 O5 125.2(3) 27_544 . ?
O4 C14 C11 117.9(4) 27_544 . ?
O5 C14 C11 116.9(4) . . ?
N3 C19 C18 123.6(4) . . ?
N3 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
N4 C18 C17 126.2(4) . . ?
N4 C18 C19 117.9(4) . . ?
C17 C18 C19 115.9(4) . . ?
N3 C15 C16 121.2(4) . . ?
N3 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
O7 C20 O6 125.7(3) 27_544 . ?
O7 C20 C17 116.0(3) 27_544 33_454 ?
O6 C20 C17 118.3(3) . 33_454 ?
C18 N4 H4A 120.0 . . ?
C18 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
O2 C7 O3 127.3(4) 27_544 . ?
O2 C7 C4 114.5(4) 27_544 . ?
O3 C7 C4 118.1(4) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C7 120.6(5) . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 121.0(4) . . ?
C12 C11 C14 119.7(5) . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C8 C13 C12 121.2(7) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C8 C9 120.7(5) . . ?
C13 C8 N2 126.7(7) . . ?
C9 C8 N2 112.1(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
N2 N1 C1 112.3(6) 13_455 . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C6 C1 C2 118.7(6) . . ?
C6 C1 N1 118.8(7) . . ?
C2 C1 N1 122.5(6) . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
N1 N2 C8 113.2(6) 37_454 . ?
C1 C6 C5 123.6(7) . . ?
C1 C6 H6A 118.2 . . ?
C5 C6 H6A 118.2 . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 In2 O1 In2 -138.50(10) . . . 27_544 ?
O4 In2 O1 In2 41.53(10) . . . 27_544 ?
O7 In2 O1 In2 130.21(9) . . . 27_544 ?
O5 In2 O1 In2 -47.46(10) . . . 27_544 ?
N3 In2 O1 In2 160(10) . . . 27_544 ?
O2 In2 O1 In1 41.50(10) . . . . ?
O4 In2 O1 In1 -138.47(10) . . . . ?
O7 In2 O1 In1 -49.79(9) . . . . ?
O5 In2 O1 In1 132.54(10) . . . . ?
N3 In2 O1 In1 -20(6) . . . . ?
O8 In1 O1 In2 -18(10) . . . . ?
O3 In1 O1 In2 -49.17(9) 27_544 . . . ?
O3 In1 O1 In2 130.83(9) . . . . ?
O6 In1 O1 In2 40.54(9) 27_544 . . . ?
O6 In1 O1 In2 -139.46(9) . . . . ?
O8 In1 O1 In2 162(10) . . . 27_544 ?
O3 In1 O1 In2 130.83(9) 27_544 . . 27_544 ?
O3 In1 O1 In2 -49.17(9) . . . 27_544 ?
O6 In1 O1 In2 -139.46(9) 27_544 . . 27_544 ?
O6 In1 O1 In2 40.54(9) . . . 27_544 ?
O1 In1 O6 C20 -9.8(4) . . . . ?
O8 In1 O6 C20 170.2(4) . . . . ?
O3 In1 O6 C20 -102.2(4) 27_544 . . . ?
O3 In1 O6 C20 82.6(4) . . . . ?
O6 In1 O6 C20 170.2(4) 27_544 . . . ?
O1 In1 O3 C7 31.7(4) . . . . ?
O8 In1 O3 C7 -148.3(4) . . . . ?
O3 In1 O3 C7 -148.3(4) 27_544 . . . ?
O6 In1 O3 C7 124.8(4) 27_544 . . . ?
O6 In1 O3 C7 -61.3(4) . . . . ?
O1 In2 O5 C14 36.9(4) . . . . ?
O2 In2 O5 C14 130.6(4) . . . . ?
O4 In2 O5 C14 -58.4(4) . . . . ?
O7 In2 O5 C14 -125.2(9) . . . . ?
N3 In2 O5 C14 -143.6(4) . . . . ?
O1 In2 O4 C14 -17.3(5) . . . 27_544 ?
O2 In2 O4 C14 162.9(8) . . . 27_544 ?
O7 In2 O4 C14 -109.8(5) . . . 27_544 ?
O5 In2 O4 C14 77.2(5) . . . 27_544 ?
N3 In2 O4 C14 163.6(5) . . . 27_544 ?
O1 In2 O7 C20 39.8(4) . . . 27_544 ?
O2 In2 O7 C20 -53.8(4) . . . 27_544 ?
O4 In2 O7 C20 135.1(4) . . . 27_544 ?
O5 In2 O7 C20 -158.0(9) . . . 27_544 ?
N3 In2 O7 C20 -139.7(4) . . . 27_544 ?
O1 In2 O2 C7 -6.5(5) . . . 27_544 ?
O4 In2 O2 C7 173.3(8) . . . 27_544 ?
O7 In2 O2 C7 86.2(5) . . . 27_544 ?
O5 In2 O2 C7 -101.2(5) . . . 27_544 ?
N3 In2 O2 C7 172.6(5) . . . 27_544 ?
O1 In2 N3 C19 113(6) . . . . ?
O2 In2 N3 C19 51.4(3) . . . . ?
O4 In2 N3 C19 -128.5(3) . . . . ?
O7 In2 N3 C19 142.7(3) . . . . ?
O5 In2 N3 C19 -39.7(3) . . . . ?
O1 In2 N3 C15 -64(6) . . . . ?
O2 In2 N3 C15 -125.8(3) . . . . ?
O4 In2 N3 C15 54.3(3) . . . . ?
O7 In2 N3 C15 -34.5(3) . . . . ?
O5 In2 N3 C15 143.2(3) . . . . ?
In2 O5 C14 O4 -16.4(7) . . . 27_544 ?
In2 O5 C14 C11 165.2(4) . . . . ?
C15 N3 C19 C18 -2.2(7) . . . . ?
In2 N3 C19 C18 -179.4(4) . . . . ?
C16 C17 C18 N4 176.6(6) . . . . ?
C20 C17 C18 N4 -2.0(8) 29_554 . . . ?
C16 C17 C18 C19 -5.6(7) . . . . ?
C20 C17 C18 C19 175.9(4) 29_554 . . . ?
N3 C19 C18 N4 -177.5(5) . . . . ?
N3 C19 C18 C17 4.5(7) . . . . ?
C19 N3 C15 C16 0.9(7) . . . . ?
In2 N3 C15 C16 178.2(4) . . . . ?
In1 O6 C20 O7 -1.9(7) . . . 27_544 ?
In1 O6 C20 C17 178.7(3) . . . 33_454 ?
C18 C17 C16 C15 4.7(7) . . . . ?
C20 C17 C16 C15 -176.7(4) 29_554 . . . ?
N3 C15 C16 C17 -2.3(8) . . . . ?
In1 O3 C7 O2 -3.8(7) . . . 27_544 ?
In1 O3 C7 C4 175.3(3) . . . . ?
O2 C7 C4 C3 -9.3(9) 27_544 . . . ?
O3 C7 C4 C3 171.6(7) . . . . ?
O2 C7 C4 C5 173.6(7) 27_544 . . . ?
O3 C7 C4 C5 -5.6(9) . . . . ?
O4 C14 C11 C10 -175.4(6) 27_544 . . . ?
O5 C14 C11 C10 3.1(8) . . . . ?
O4 C14 C11 C12 7.3(9) 27_544 . . . ?
O5 C14 C11 C12 -174.2(6) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
C7 C4 C5 C6 178.6(8) . . . . ?
C12 C13 C8 C9 -4.3(16) . . . . ?
C12 C13 C8 N2 -174.9(9) . . . . ?
C5 C4 C3 C2 -4.2(14) . . . . ?
C7 C4 C3 C2 178.6(8) . . . . ?
C12 C11 C10 C9 0.1(13) . . . . ?
C14 C11 C10 C9 -177.2(7) . . . . ?
C11 C10 C9 C8 -1.0(14) . . . . ?
C13 C8 C9 C10 3.1(15) . . . . ?
N2 C8 C9 C10 175.0(9) . . . . ?
N2 N1 C1 C6 164.9(11) 13_455 . . . ?
N2 N1 C1 C2 -17.6(14) 13_455 . . . ?
C10 C11 C12 C13 -1.2(13) . . . . ?
C14 C11 C12 C13 176.1(8) . . . . ?
C8 C13 C12 C11 3.3(16) . . . . ?
C13 C8 N2 N1 4.4(15) . . . 37_454 ?
C9 C8 N2 N1 -166.9(9) . . . 37_454 ?
C2 C1 C6 C5 0.7(19) . . . . ?
N1 C1 C6 C5 178.3(10) . . . . ?
C4 C5 C6 C1 0.5(18) . . . . ?
C6 C1 C2 C3 -3.6(17) . . . . ?
N1 C1 C2 C3 178.9(10) . . . . ?
C4 C3 C2 C1 5.5(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.071

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
2 0.008 0.004 0.007 36508.2 634.4
_platon_squeeze_details          
; ?
;

#=========================================================================END