# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18 H28.50 In N4.50 O13'
_chemical_formula_sum            'C18 H28.50 In N4.50 O13'
_chemical_formula_weight         630.77

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           trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   31.4162(16)
_cell_length_b                   31.4162(16)
_cell_length_c                   14.1226(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12071.3(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5778
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_T_max  0.8479
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22769
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         28.23
_reflns_number_total             5637
_reflns_number_gt                5242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0920P)²+18.9284P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_number_reflns         5637
_refine_ls_number_parameters     232
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.008
_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 0.881484(12) 0.196850(12) -0.48263(2) 0.04062(11) Uani 1 1 d . . .
O1 O 1.0437(2) 0.3202(2) -0.7193(4) 0.0857(17) Uani 1 1 d . . .
O2 O 1.0996(2) 0.29875(17) -0.7097(3) 0.0640(12) Uani 1 1 d . . .
O3 O 0.84075(18) 0.12944(18) -0.1109(3) 0.0586(11) Uani 1 1 d . . .
O4 O 0.8907(2) 0.1065(3) -0.0527(4) 0.0881(18) Uani 1 1 d . . .
O5 O 0.8179(3) 0.2096(3) -0.5640(6) 0.0976(19) Uani 1 1 d U . .
O6 O 0.8940(2) 0.2585(2) -0.5815(4) 0.0766(13) Uani 1 1 d U . .
O7 O 0.8407(5) 0.2709(5) -0.6578(9) 0.164(4) Uani 1 1 d U . .
O8 O 0.8147(2) 0.1325(2) -0.4391(4) 0.0706(10) Uani 1 1 d DU . .
N1 N 0.96212(15) 0.22213(14) -0.5094(3) 0.0385(8) Uani 1 1 d . . .
N2 N 0.91165(16) 0.17241(15) -0.3600(3) 0.0410(9) Uani 1 1 d . . .
N3 N 0.8489(3) 0.2453(3) -0.6015(7) 0.091(2) Uani 1 1 d U . .
N4 N 0.7403(4) 0.0759(4) -0.3998(10) 0.0706(10) Uani 0.50 1 d PDU . .
C1 C 0.9870(2) 0.25100(19) -0.5823(4) 0.0466(11) Uani 1 1 d . . .
H1 H 0.9717 0.2636 -0.6202 0.100 Uiso 1 1 calc . . .
C2 C 1.0342(2) 0.2628(2) -0.6032(4) 0.0493(12) Uani 1 1 d . . .
C3 C 1.0560(2) 0.2435(3) -0.5477(5) 0.0685(19) Uani 1 1 d . . .
H3 H 1.0876 0.2499 -0.5611 0.100 Uiso 1 1 calc . . .
C4 C 1.0307(2) 0.2148(3) -0.4725(5) 0.0687(18) Uani 1 1 d . . .
H4 H 1.0453 0.2017 -0.4337 0.100 Uiso 1 1 calc . . .
C5 C 0.9840(2) 0.2050(2) -0.4538(4) 0.0464(11) Uani 1 1 d . . .
C6 C 0.95605(19) 0.1779(2) -0.3695(4) 0.0457(11) Uani 1 1 d . . .
C7 C 0.9751(3) 0.1603(3) -0.3025(5) 0.0701(19) Uani 1 1 d . . .
H7 H 1.0047 0.1610 -0.3125 0.100 Uiso 1 1 calc . . .
C8 C 0.9487(3) 0.1414(3) -0.2190(5) 0.071(2) Uani 1 1 d . . .
H8 H 0.9610 0.1301 -0.1714 0.100 Uiso 1 1 calc . . .
C9 C 0.9048(2) 0.1395(2) -0.2072(4) 0.0516(12) Uani 1 1 d . . .
C10 C 0.88732(19) 0.15451(19) -0.2800(3) 0.0431(10) Uani 1 1 d . . .
H10 H 0.8567 0.1521 -0.2733 0.100 Uiso 1 1 calc . . .
C11 C 1.0597(2) 0.2963(2) -0.6837(4) 0.0575(14) Uani 1 1 d . . .
C12 C 0.8770(2) 0.1230(3) -0.1151(4) 0.0565(14) Uani 1 1 d . . .
C13 C 0.7734(4) 0.1233(4) -0.4156(12) 0.0706(10) Uani 0.50 1 d PDU . .
C14 C 0.7644(5) 0.0428(5) -0.3857(12) 0.0706(10) Uani 0.50 1 d PDU . .
H14A H 0.7486 0.0206 -0.3340 0.100 Uiso 0.50 1 calc P . .
H14B H 0.7987 0.0633 -0.3720 0.100 Uiso 0.50 1 calc P . .
H14C H 0.7605 0.0245 -0.4425 0.100 Uiso 0.50 1 calc P . .
C15 C 0.6894(4) 0.0525(5) -0.3772(12) 0.0706(10) Uani 0.50 1 d PDU . .
H15A H 0.6769 0.0179 -0.3689 0.100 Uiso 0.50 1 calc P . .
H15B H 0.6720 0.0576 -0.4278 0.100 Uiso 0.50 1 calc P . .
H15C H 0.6851 0.0662 -0.3198 0.100 Uiso 0.50 1 calc P . .
C16 C 0.7584(5) 0.1581(5) -0.3858(12) 0.0706(10) Uani 0.50 1 d PDU . .
H16A H 0.7236 0.1410 -0.3739 0.100 Uiso 0.50 1 calc P . .
H16B H 0.7659 0.1820 -0.4349 0.100 Uiso 0.50 1 calc P . .
H16C H 0.7756 0.1744 -0.3290 0.100 Uiso 0.50 1 calc P . .


_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 O3 2.095(4) 4_664 ?
In1 O2 2.100(4) 9_665 ?
In1 O8 2.151(6) . ?
In1 O6 2.258(6) . ?
In1 N1 2.276(4) . ?
In1 N2 2.284(5) . ?
In1 O5 2.505(8) . ?
O1 C11 1.201(9) . ?
O2 C11 1.271(8) . ?
O2 In1 2.099(4) 14_644 ?
O3 C12 1.254(8) . ?
O3 In1 2.095(4) 4_665 ?
O4 C12 1.205(8) . ?
O5 N3 1.180(11) . ?
O6 N3 1.293(10) . ?
O7 N3 1.245(14) . ?
O8 C13 1.226(11) . ?
N1 C5 1.322(7) . ?
N1 C1 1.336(6) . ?
N2 C10 1.322(6) . ?
N2 C6 1.324(7) . ?
N4 C13 1.343(13) . ?
N4 C15 1.421(13) . ?
N4 C14 1.573(13) . ?
C1 C2 1.370(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(10) . ?
C2 C11 1.482(7) . ?
C3 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(6) . ?
C6 C7 1.375(9) . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(8) . ?
C9 C12 1.507(7) . ?
C10 H10 0.9300 . ?
C13 C16 1.454(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O3 In1 O2 155.77(19) 4_664 9_665 ?
O3 In1 O8 84.8(2) 4_664 . ?
O2 In1 O8 85.9(2) 9_665 . ?
O3 In1 O6 81.9(2) 4_664 . ?
O2 In1 O6 87.5(2) 9_665 . ?
O8 In1 O6 130.8(2) . . ?
O3 In1 N1 83.87(16) 4_664 . ?
O2 In1 N1 116.93(18) 9_665 . ?
O8 In1 N1 140.14(18) . . ?
O6 In1 N1 84.95(18) . . ?
O3 In1 N2 116.40(17) 4_664 . ?
O2 In1 N2 83.96(18) 9_665 . ?
O8 In1 N2 80.82(19) . . ?
O6 In1 N2 146.52(18) . . ?
N1 In1 N2 70.52(15) . . ?
O3 In1 O5 77.0(2) 4_664 . ?
O2 In1 O5 79.3(2) 9_665 . ?
O8 In1 O5 78.5(2) . . ?
O6 In1 O5 52.4(2) . . ?
N1 In1 O5 134.9(2) . . ?
N2 In1 O5 154.2(2) . . ?
C11 O2 In1 113.2(4) . 14_644 ?
C12 O3 In1 119.9(4) . 4_665 ?
N3 O5 In1 90.7(6) . . ?
N3 O6 In1 99.6(5) . . ?
C13 O8 In1 135.8(7) . . ?
C5 N1 C1 119.1(4) . . ?
C5 N1 In1 118.3(3) . . ?
C1 N1 In1 122.5(4) . . ?
C10 N2 C6 119.3(5) . . ?
C10 N2 In1 122.8(3) . . ?
C6 N2 In1 117.8(3) . . ?
O5 N3 O7 124.1(10) . . ?
O5 N3 O6 117.3(9) . . ?
O7 N3 O6 118.6(10) . . ?
C13 N4 C15 131.2(11) . . ?
C13 N4 C14 113.1(10) . . ?
C15 N4 C14 114.6(10) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C11 123.0(6) . . ?
C1 C2 C11 119.0(5) . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 123.3(5) . . ?
N2 C6 C7 121.3(5) . . ?
N2 C6 C5 116.3(5) . . ?
C7 C6 C5 122.4(5) . . ?
C6 C7 C8 117.9(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 C12 120.6(5) . . ?
C8 C9 C12 121.4(6) . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O1 C11 O2 123.3(5) . . ?
O1 C11 C2 121.3(6) . . ?
O2 C11 C2 115.4(6) . . ?
O4 C12 O3 125.7(6) . . ?
O4 C12 C9 120.6(6) . . ?
O3 C12 C9 113.7(5) . . ?
O8 C13 N4 116.5(10) . . ?
O8 C13 C16 127.3(11) . . ?
N4 C13 C16 115.1(10) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 1002212'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_aaa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C19 H29 In N4 O12'
_chemical_formula_sum            'C19 H29 In N4 O12'
_chemical_formula_weight         620.28

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   24.681(4)
_cell_length_b                   24.681(4)
_cell_length_c                   10.819(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6590.7(19)
_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       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21407
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.39
_reflns_number_total             6051
_reflns_number_gt                5380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1443P)²+6.9884P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         6051
_refine_ls_number_parameters     214
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.162
_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
In1 In 0.38016(2) 0.78980(2) 0.35556(5) 0.0259(2) Uani 1 1 d . . .
O1 O 0.5991(4) 0.8604(4) 0.3217(9) 0.0667(16) Uani 1 1 d U . .
O2 O 0.6274(3) 0.8633(4) 0.1267(9) 0.0667(16) Uani 1 1 d U . .
O3 O 0.1914(4) 0.7282(4) 0.1114(9) 0.0705(19) Uani 1 1 d U . .
O4 O 0.2009(4) 0.7289(4) -0.0920(10) 0.0705(19) Uani 1 1 d U . .
O5 O 0.4339(3) 0.8040(3) 0.5026(7) 0.053(2) Uani 1 1 d D A .
O6 O 0.4023(4) 0.7750(3) 0.6606(10) 0.027(2) Uani 0.55 1 d PDU A 1
O6' O 0.4492(6) 0.8118(6) 0.7070(12) 0.039(3) Uani 0.45 1 d PDU A 2
O7 O 0.4094(3) 0.7078(3) 0.3562(11) 0.074(3) Uani 1 1 d . . .
N1 N 0.4480(3) 0.8077(4) 0.2175(8) 0.0370(19) Uani 1 1 d . . .
N2 N 0.3484(3) 0.7765(4) 0.1619(7) 0.044(2) Uani 1 1 d . . .
C1 C 0.4976(4) 0.8235(4) 0.2504(8) 0.037(2) Uani 1 1 d . . .
H1 H 0.5054 0.8259 0.3343 0.044 Uiso 1 1 calc R . .
C2 C 0.5379(3) 0.8366(4) 0.1678(8) 0.037(2) Uani 1 1 d . . .
C3 C 0.5254(5) 0.8322(6) 0.0444(11) 0.067(4) Uani 1 1 d . . .
H3 H 0.5509 0.8388 -0.0170 0.081 Uiso 1 1 calc R . .
C4 C 0.4713(5) 0.8169(6) 0.0158(11) 0.070(4) Uani 1 1 d . . .
H4 H 0.4612 0.8147 -0.0668 0.084 Uiso 1 1 calc R . .
C5 C 0.4359(4) 0.8059(4) 0.0986(9) 0.032(2) Uani 1 1 d U . .
C6 C 0.3797(4) 0.7870(4) 0.0638(9) 0.0367(17) Uani 1 1 d U . .
C7 C 0.3597(8) 0.7798(8) -0.0492(19) 0.096(6) Uani 1 1 d U . .
H7 H 0.3832 0.7863 -0.1148 0.115 Uiso 1 1 calc R . .
C8 C 0.3104(4) 0.7647(7) -0.0779(15) 0.078(5) Uani 1 1 d . . .
H8 H 0.2987 0.7614 -0.1593 0.094 Uiso 1 1 calc R . .
C9 C 0.2760(4) 0.7538(5) 0.0247(9) 0.043(2) Uani 1 1 d . . .
C10 C 0.2985(4) 0.7594(5) 0.1434(10) 0.050(3) Uani 1 1 d . . .
H10 H 0.2773 0.7506 0.2116 0.060 Uiso 1 1 calc R . .
C11 C 0.5916(4) 0.8532(6) 0.2078(10) 0.055(3) Uani 1 1 d . . .
C12 C 0.2184(5) 0.7352(6) 0.0163(9) 0.060(4) Uani 1 1 d . . .
C13 C 0.4076(4) 0.8218(4) 0.6247(11) 0.059(3) Uani 1 1 d DU . .
H13 H 0.3990 0.8553 0.6586 0.070 Uiso 1 1 calc R A 1
O1W O 0.4956(5) 0.5248(4) 0.1574(12) 0.096(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.094(9) 7_465 ?
In1 O5 2.100(8) . ?
In1 O4 2.130(9) 6_565 ?
In1 O7 2.149(7) . ?
In1 N2 2.261(8) . ?
In1 N1 2.286(9) . ?
O1 C11 1.259(14) . ?
O2 C11 1.270(13) . ?
O2 In1 2.094(9) 8_655 ?
O3 C12 1.238(14) . ?
O4 C12 1.258(14) . ?
O4 In1 2.130(9) 6_564 ?
O5 C13 1.536(13) . ?
O6 C13 1.224(12) . ?
O6' C13 1.381(14) . ?
N1 C5 1.321(13) . ?
N1 C1 1.334(12) . ?
N2 C10 1.318(12) . ?
N2 C6 1.338(12) . ?
C1 C2 1.375(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(15) . ?
C2 C11 1.454(13) . ?
C3 C4 1.421(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.281(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.512(13) . ?
C6 C7 1.33(2) . ?
C7 C8 1.31(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.423(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(14) . ?
C9 C12 1.498(14) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
O1W O1W 1.245(18) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O5 83.9(3) 7_465 . ?
O2 In1 O4 90.1(4) 7_465 6_565 ?
O5 In1 O4 115.3(3) . 6_565 ?
O2 In1 O7 170.2(4) 7_465 . ?
O5 In1 O7 86.7(4) . . ?
O4 In1 O7 96.3(4) 6_565 . ?
O2 In1 N2 99.1(4) 7_465 . ?
O5 In1 N2 160.9(3) . . ?
O4 In1 N2 83.7(3) 6_565 . ?
O7 In1 N2 89.0(4) . . ?
O2 In1 N1 90.9(3) 7_465 . ?
O5 In1 N1 90.0(3) . . ?
O4 In1 N1 154.6(3) 6_565 . ?
O7 In1 N1 86.5(3) . . ?
N2 In1 N1 71.1(3) . . ?
C11 O2 In1 130.9(8) . 8_655 ?
C12 O4 In1 126.7(9) . 6_564 ?
C13 O5 In1 115.6(6) . . ?
C5 N1 C1 118.5(9) . . ?
C5 N1 In1 117.7(6) . . ?
C1 N1 In1 123.7(7) . . ?
C10 N2 C6 118.8(8) . . ?
C10 N2 In1 120.7(7) . . ?
C6 N2 In1 120.5(6) . . ?
N1 C1 C2 124.0(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 116.8(9) . . ?
C3 C2 C11 121.1(9) . . ?
C1 C2 C11 122.1(8) . . ?
C2 C3 C4 116.3(10) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
C5 C4 C3 123.1(11) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 N1 121.3(10) . . ?
C4 C5 C6 121.1(9) . . ?
N1 C5 C6 117.4(8) . . ?
C7 C6 N2 119.3(12) . . ?
C7 C6 C5 127.7(12) . . ?
N2 C6 C5 113.0(8) . . ?
C8 C7 C6 126.9(18) . . ?
C8 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C7 C8 C9 115.0(15) . . ?
C7 C8 H8 122.5 . . ?
C9 C8 H8 122.5 . . ?
C10 C9 C8 117.4(9) . . ?
C10 C9 C12 117.4(9) . . ?
C8 C9 C12 125.2(9) . . ?
N2 C10 C9 122.6(10) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O1 C11 O2 123.1(10) . . ?
O1 C11 C2 117.7(9) . . ?
O2 C11 C2 119.0(10) . . ?
O3 C12 O4 124.9(11) . . ?
O3 C12 C9 120.2(9) . . ?
O4 C12 C9 114.9(10) . . ?
O6 C13 O6' 73.0(10) . . ?
O6 C13 O5 92.7(9) . . ?
O6' C13 O5 100.9(9) . . ?
O6 C13 H13 133.6 . . ?
O6' C13 H13 94.3 . . ?
O5 C13 H13 133.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.149
_database_code_depnum_ccdc_archive 'CCDC 1002213'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_aaa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18 H26 Cl In N4 O9'
_chemical_formula_sum            'C18 H26 Cl In N4 O9'
_chemical_formula_weight         592.70

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'
Cl Cl 0.1484 0.1585 '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   Pa-3

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'
'-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'

_cell_length_a                   27.590(3)
_cell_length_b                   27.590(3)
_cell_length_c                   27.590(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21002(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            114483
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7165
_reflns_number_gt                5016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1012P)²+0.0000P] where P=(Fo²+2Fc²)/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         7165
_refine_ls_number_parameters     181
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.221
_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 0.663140(10) 0.364947(9) 0.339871(9) 0.05060(15) Uani 1 1 d . . .
Cl1 Cl 0.58293(5) 0.39591(5) 0.34074(5) 0.0946(4) Uani 1 1 d U . .
O1 O 0.62784(11) 0.57148(10) 0.33106(11) 0.0748(9) Uani 1 1 d . . .
O2 O 0.69609(11) 0.61035(10) 0.34514(12) 0.0770(9) Uani 1 1 d . . .
O3 O 0.80521(11) 0.21468(9) 0.34167(11) 0.0692(8) Uani 1 1 d . . .
O4 O 0.87677(13) 0.24423(12) 0.32993(11) 0.0822(9) Uani 1 1 d U . .
N1 N 0.69979(12) 0.43842(11) 0.34190(10) 0.0526(8) Uani 1 1 d . . .
N2 N 0.74353(13) 0.35199(11) 0.34154(11) 0.0582(9) Uani 1 1 d . . .
C1 C 0.67644(16) 0.47993(13) 0.34085(13) 0.0555(10) Uani 1 1 d . . .
H1 H 0.6428 0.4793 0.3390 0.067 Uiso 1 1 calc R . .
C2 C 0.69958(17) 0.52513(14) 0.34234(16) 0.0660(11) Uani 1 1 d . . .
C3 C 0.7490(2) 0.5249(2) 0.34651(19) 0.0950(16) Uani 1 1 d U . .
H3 H 0.7660 0.5539 0.3484 0.114 Uiso 1 1 calc R . .
C4 C 0.7739(2) 0.4805(2) 0.3480(2) 0.1009(17) Uani 1 1 d U . .
H4 H 0.8075 0.4797 0.3509 0.121 Uiso 1 1 calc R . .
C5 C 0.74782(17) 0.43860(15) 0.34501(18) 0.0759(14) Uani 1 1 d . . .
C6 C 0.77295(18) 0.39023(15) 0.34283(19) 0.0813(15) Uani 1 1 d . . .
C7 C 0.8218(2) 0.3847(3) 0.3414(2) 0.1025(18) Uani 1 1 d U . .
H7 H 0.8412 0.4123 0.3427 0.123 Uiso 1 1 calc R . .
C8 C 0.8437(2) 0.3408(2) 0.3383(2) 0.1024(18) Uani 1 1 d U . .
H8 H 0.8772 0.3377 0.3360 0.123 Uiso 1 1 calc R . .
C9 C 0.81280(17) 0.30009(14) 0.33855(17) 0.0716(13) Uani 1 1 d . . .
C10 C 0.76383(16) 0.30728(15) 0.33960(13) 0.0610(10) Uani 1 1 d . . .
H10 H 0.7436 0.2804 0.3390 0.073 Uiso 1 1 calc R . .
C11 C 0.67231(17) 0.57050(15) 0.33925(15) 0.0632(11) Uani 1 1 d . . .
C12 C 0.83239(17) 0.24990(14) 0.33667(18) 0.0694(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.185(3) 17_666 ?
In1 O3 2.236(3) 8_645 ?
In1 N2 2.247(4) . ?
In1 N1 2.266(3) . ?
In1 O4 2.351(3) 8_645 ?
In1 Cl1 2.3723(14) . ?
In1 O1 2.459(3) 17_666 ?
In1 C12 2.635(4) 8_645 ?
In1 C11 2.679(4) 17_666 ?
O1 C11 1.248(5) . ?
O1 In1 2.459(3) 21_666 ?
O2 C11 1.291(5) . ?
O2 In1 2.185(3) 21_666 ?
O3 C12 1.235(5) . ?
O3 In1 2.236(3) 11_556 ?
O4 C12 1.248(5) . ?
O4 In1 2.351(3) 11_556 ?
N1 C1 1.314(5) . ?
N1 C5 1.328(5) . ?
N2 C6 1.331(5) . ?
N2 C10 1.356(5) . ?
C1 C2 1.402(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(7) . ?
C2 C11 1.463(6) . ?
C3 C4 1.405(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(6) . ?
C6 C7 1.358(7) . ?
C7 C8 1.357(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(6) . ?
C9 C12 1.488(5) . ?
C10 H10 0.9300 . ?
C11 In1 2.679(4) 21_666 ?
C12 In1 2.635(4) 11_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O3 81.30(11) 17_666 8_645 ?
O2 In1 N2 88.15(12) 17_666 . ?
O3 In1 N2 87.43(11) 8_645 . ?
O2 In1 N1 136.10(11) 17_666 . ?
O3 In1 N1 134.63(11) 8_645 . ?
N2 In1 N1 72.62(11) . . ?
O2 In1 O4 137.37(12) 17_666 8_645 ?
O3 In1 O4 56.13(11) 8_645 8_645 ?
N2 In1 O4 87.83(11) . 8_645 ?
N1 In1 O4 82.19(11) . 8_645 ?
O2 In1 Cl1 100.00(10) 17_666 . ?
O3 In1 Cl1 102.53(9) 8_645 . ?
N2 In1 Cl1 167.92(9) . . ?
N1 In1 Cl1 95.39(9) . . ?
O4 In1 Cl1 92.05(9) 8_645 . ?
O2 In1 O1 56.22(10) 17_666 17_666 ?
O3 In1 O1 137.14(10) 8_645 17_666 ?
N2 In1 O1 85.88(11) . 17_666 ?
N1 In1 O1 82.76(10) . 17_666 ?
O4 In1 O1 164.83(12) 8_645 17_666 ?
Cl1 In1 O1 91.23(8) . 17_666 ?
O2 In1 C12 109.17(13) 17_666 8_645 ?
O3 In1 C12 27.87(12) 8_645 8_645 ?
N2 In1 C12 87.89(13) . 8_645 ?
N1 In1 C12 109.11(13) . 8_645 ?
O4 In1 C12 28.27(12) 8_645 8_645 ?
Cl1 In1 C12 97.71(11) . 8_645 ?
O1 In1 C12 164.25(12) 17_666 8_645 ?
O2 In1 C11 28.54(12) 17_666 17_666 ?
O3 In1 C11 109.70(13) 8_645 17_666 ?
N2 In1 C11 86.81(12) . 17_666 ?
N1 In1 C11 109.35(13) . 17_666 ?
O4 In1 C11 165.09(14) 8_645 17_666 ?
Cl1 In1 C11 96.08(10) . 17_666 ?
O1 In1 C11 27.69(11) 17_666 17_666 ?
C12 In1 C11 137.48(15) 8_645 17_666 ?
C11 O1 In1 86.0(2) . 21_666 ?
C11 O2 In1 97.5(3) . 21_666 ?
C12 O3 In1 94.3(3) . 11_556 ?
C12 O4 In1 88.6(3) . 11_556 ?
C1 N1 C5 119.2(4) . . ?
C1 N1 In1 124.1(3) . . ?
C5 N1 In1 116.8(3) . . ?
C6 N2 C10 118.0(4) . . ?
C6 N2 In1 118.4(3) . . ?
C10 N2 In1 123.5(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 C11 121.4(4) . . ?
C1 C2 C11 121.7(4) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 120.7(5) . . ?
N2 C6 C7 121.1(5) . . ?
N2 C6 C5 115.0(4) . . ?
C7 C6 C5 123.9(5) . . ?
C8 C7 C6 122.8(6) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 116.3(6) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 H8 121.8 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 C12 119.7(4) . . ?
C8 C9 C12 121.5(5) . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 O2 120.3(4) . . ?
O1 C11 C2 122.3(4) . . ?
O2 C11 C2 117.4(4) . . ?
O1 C11 In1 66.3(2) . 21_666 ?
O2 C11 In1 53.97(19) . 21_666 ?
C2 C11 In1 171.3(3) . 21_666 ?
O3 C12 O4 120.9(4) . . ?
O3 C12 C9 120.5(4) . . ?
O4 C12 C9 118.6(4) . . ?
O3 C12 In1 57.8(2) . 11_556 ?
O4 C12 In1 63.1(2) . 11_556 ?
C9 C12 In1 177.5(4) . 11_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1002214'
