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


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 909699'
#TrackingRef 'web_deposit_cif_file_0_HongbinDu_1352296405.In.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 In2 N2 O22'
_chemical_formula_weight         1142.40
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           Orthorhombic
_symmetry_space_group_name_H-M   P222(1)
_symmetry_space_group_name_Hall  ' P 2c 2 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
_cell_length_a                   12.262(4)
_cell_length_b                   13.572(5)
_cell_length_c                   24.934(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4150(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4819
_cell_measurement_theta_min      2.223
_cell_measurement_theta_max      19.940
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_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  'Bruck APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27989
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7643
_reflns_number_gt                4900
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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   0.15(9)
_refine_ls_number_reflns         7643
_refine_ls_number_parameters     359
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.2949
_refine_ls_wR_factor_gt          0.2645
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.026
_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
In1 In 0.5000 1.08757(5) 0.7500 0.07298(18) Uani 1 2 d S . .
In2 In 0.99413(7) 1.0000 1.0000 0.06536(17) Uani 1 2 d S . .
O1 O 0.6116(8) 0.9175(7) 0.7307(3) 0.164(3) Uani 1 1 d U . .
O2 O 0.6003(5) 1.0065(4) 0.8027(3) 0.114(2) Uani 1 1 d U . .
O3 O 0.8606(6) 0.9582(5) 0.9496(3) 0.138(3) Uani 1 1 d U . .
O4 O 1.0026(5) 0.8753(5) 0.93297(18) 0.1055(17) Uani 1 1 d . . .
O5 O 1.0279(5) 0.1491(6) 0.55333(19) 0.126(2) Uani 1 1 d U . .
O6 O 0.8815(6) 0.0711(4) 0.5469(3) 0.134(2) Uani 1 1 d U . .
O7 O 0.5823(6) 0.1242(5) 0.6754(3) 0.149(2) Uani 1 1 d U . .
O8 O 0.6236(4) 0.2123(4) 0.7570(3) 0.1089(19) Uani 1 1 d . . .
O9 O 0.8766(7) 0.6587(6) 0.7737(3) 0.152(3) Uani 1 1 d U . .
O10 O 0.9507(5) 0.4146(6) 0.6871(3) 0.133(2) Uani 1 1 d . . .
C1 C 0.7751(7) 0.9051(7) 0.8492(4) 0.102(3) Uani 1 1 d . . .
H1A H 0.7479 0.9610 0.8661 0.122 Uiso 1 1 calc R . .
C2 C 0.8550(7) 0.8554(6) 0.8717(3) 0.085(2) Uani 1 1 d . . .
C3 C 0.8935(8) 0.7682(7) 0.8489(3) 0.099(3) Uani 1 1 d . . .
H3A H 0.9503 0.7338 0.8651 0.118 Uiso 1 1 calc R . .
C4 C 0.8479(7) 0.7337(8) 0.8031(3) 0.104(3) Uani 1 1 d . . .
C5 C 0.7649(7) 0.7933(9) 0.7786(4) 0.110(3) Uani 1 1 d . . .
H5A H 0.7342 0.7735 0.7463 0.132 Uiso 1 1 calc R . .
C6 C 0.7315(6) 0.8760(8) 0.8016(3) 0.099(3) Uani 1 1 d . . .
C7 C 0.6429(7) 0.9611(11) 0.7794(6) 0.147(5) Uani 1 1 d . . .
C8 C 0.9112(8) 0.8937(7) 0.9204(3) 0.100(3) Uani 1 1 d . . .
C9 C 0.8927(9) 0.3441(8) 0.6728(4) 0.136(4) Uani 1 1 d . . .
C10 C 0.9366(8) 0.2834(9) 0.6263(3) 0.125(4) Uani 1 1 d . . .
H10A H 1.0035 0.3002 0.6113 0.149 Uiso 1 1 calc R . .
C11 C 0.8800(9) 0.2041(7) 0.6057(3) 0.108(3) Uani 1 1 d U . .
C12 C 0.7757(8) 0.1784(7) 0.6242(4) 0.121(3) Uani 1 1 d U . .
H12A H 0.7314 0.1347 0.6055 0.145 Uiso 1 1 calc R . .
C13 C 0.7426(8) 0.2209(7) 0.6710(4) 0.120(3) Uani 1 1 d U . .
C14 C 0.7972(8) 0.3118(7) 0.6935(4) 0.120(3) Uani 1 1 d U . .
H14A H 0.7649 0.3458 0.7218 0.145 Uiso 1 1 calc RD . .
C15 C 0.9219(8) 0.1340(8) 0.5621(4) 0.113(3) Uani 1 1 d U . .
C16 C 0.6474(8) 0.1810(7) 0.7010(4) 0.110(3) Uani 1 1 d . . .
C17 C 0.9648(9) 0.6005(10) 0.7958(4) 0.143(4) Uani 1 1 d . . .
H17A H 0.9406 0.5652 0.8274 0.171 Uiso 1 1 calc R . .
H17B H 1.0256 0.6425 0.8056 0.171 Uiso 1 1 calc R . .
C18 C 1.0000 0.5253(15) 0.7500 0.144(6) Uani 1 2 d S . .
C19 C 0.9059(9) 0.4669(8) 0.7307(4) 0.121(3) Uani 1 1 d . . .
H19A H 0.8795 0.4224 0.7582 0.145 Uiso 1 1 calc R . .
H19B H 0.8466 0.5093 0.7192 0.145 Uiso 1 1 calc R . .
O1W O 0.9650(11) 1.0652(10) 0.7374(6) 0.145(5) Uani 0.50 1 d PU . .
O2W O 0.5219(12) 0.2990(14) 0.6514(8) 0.195(7) Uani 0.50 1 d P . .
C20 C 0.5805(15) 0.395(2) 0.7874(6) 0.146(6) Uani 0.25 1 d PDU . .
H20A H 0.5790 0.3238 0.7871 0.218 Uiso 0.25 1 calc PR . .
H20B H 0.5643 0.4180 0.8228 0.218 Uiso 0.25 1 calc PR . .
H20C H 0.6517 0.4169 0.7769 0.218 Uiso 0.25 1 calc PRD . .
C21 C 0.5000 0.5378(11) 0.7500 0.179(6) Uani 0.50 2 d SPDU . .
H21A H 0.4380 0.5614 0.7303 0.268 Uiso 0.25 1 calc PR . .
H21B H 0.5657 0.5614 0.7335 0.268 Uiso 0.25 1 calc PR . .
H21C H 0.4963 0.5614 0.7863 0.268 Uiso 0.25 1 calc PR . .
N1 N 0.5000 0.4320(12) 0.7500 0.168(5) Uani 0.50 2 d SPDU . .
C23 C 0.2730(12) 0.8988(18) 0.8878(8) 0.102(5) Uani 0.42 1 d PDU . .
H23A H 0.2136 0.9288 0.9068 0.153 Uiso 0.42 1 calc PR . .
H23B H 0.2611 0.8290 0.8854 0.153 Uiso 0.42 1 calc PR . .
H23C H 0.2774 0.9262 0.8524 0.153 Uiso 0.42 1 calc PR . .
C22 C 0.4821(13) 0.891(2) 0.9004(12) 0.161(6) Uani 0.42 1 d PDU . .
H22A H 0.5317 0.9093 0.9286 0.241 Uiso 0.42 1 calc PR . .
H22B H 0.5012 0.9262 0.8682 0.241 Uiso 0.42 1 calc PR . .
H22C H 0.4862 0.8218 0.8941 0.241 Uiso 0.42 1 calc PR . .
N2 N 0.3728(12) 0.9173(18) 0.9159(8) 0.139(5) Uani 0.42 1 d PDU . .
H2A H 0.3635 0.8902 0.9485 0.167 Uiso 0.42 1 calc PR . .
H2B H 0.3742 0.9828 0.9211 0.167 Uiso 0.42 1 calc PR . .
N3 N 1.0536(11) 0.6079(17) 0.9524(13) 0.181(6) Uani 0.33 1 d PDU . .
H3B H 1.0697 0.5479 0.9656 0.217 Uiso 0.33 1 calc PR . .
H3C H 1.0537 0.6032 0.9164 0.217 Uiso 0.33 1 calc PR . .
C25 C 0.9454(11) 0.634(3) 0.9696(17) 0.186(6) Uani 0.33 1 d PDU . .
H25A H 0.8931 0.5934 0.9514 0.280 Uiso 0.33 1 calc PR . .
H25B H 0.9317 0.7020 0.9612 0.280 Uiso 0.33 1 calc PR . .
H25C H 0.9391 0.6243 1.0076 0.280 Uiso 0.33 1 calc PR . .
C24 C 1.1378(14) 0.675(2) 0.9680(17) 0.200(6) Uani 0.33 1 d PDU . .
H24A H 1.2065 0.6519 0.9543 0.301 Uiso 0.33 1 calc PR . .
H24B H 1.1411 0.6782 1.0064 0.301 Uiso 0.33 1 calc PR . .
H24C H 1.1224 0.7389 0.9537 0.301 Uiso 0.33 1 calc PR . .
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 0.0497(3) 0.0969(4) 0.0723(3) 0.000 -0.0025(4) 0.000
In2 0.0654(4) 0.0635(3) 0.0672(3) 0.0111(2) 0.000 0.000
O1 0.138(6) 0.221(7) 0.132(5) 0.018(5) -0.035(5) 0.051(6)
O2 0.073(3) 0.082(3) 0.185(6) 0.029(4) -0.036(4) -0.001(3)
O3 0.140(5) 0.091(4) 0.182(6) -0.026(4) -0.072(5) -0.008(4)
O4 0.091(3) 0.156(4) 0.070(2) 0.016(3) -0.022(3) 0.011(5)
O5 0.110(4) 0.210(6) 0.057(2) -0.008(3) 0.021(3) 0.055(4)
O6 0.161(5) 0.057(3) 0.184(5) 0.001(3) 0.103(4) 0.010(3)
O7 0.204(5) 0.106(4) 0.137(4) -0.045(3) 0.092(4) -0.092(4)
O8 0.053(2) 0.112(3) 0.162(5) 0.014(5) -0.015(4) -0.003(3)
O9 0.168(6) 0.159(5) 0.130(4) -0.038(4) -0.065(4) 0.045(5)
O10 0.103(4) 0.182(6) 0.115(4) -0.029(4) 0.041(3) -0.055(4)
C1 0.077(5) 0.099(6) 0.129(7) 0.015(5) -0.024(5) -0.019(5)
C2 0.089(5) 0.075(4) 0.090(5) 0.023(4) -0.028(4) -0.011(4)
C3 0.109(6) 0.116(6) 0.072(4) 0.037(4) -0.038(4) 0.003(5)
C4 0.096(6) 0.140(8) 0.076(5) 0.016(5) -0.023(4) -0.014(6)
C5 0.082(5) 0.165(8) 0.082(5) 0.013(6) -0.024(4) 0.023(6)
C6 0.056(4) 0.155(8) 0.085(5) 0.034(5) -0.015(4) 0.002(5)
C7 0.031(4) 0.181(11) 0.231(14) 0.034(11) 0.013(6) -0.007(6)
C8 0.103(6) 0.093(6) 0.104(5) 0.039(5) -0.037(5) -0.017(5)
C9 0.130(6) 0.143(8) 0.134(6) 0.042(6) 0.088(5) 0.041(7)
C10 0.117(6) 0.172(9) 0.084(5) 0.037(6) 0.036(5) 0.056(7)
C11 0.131(6) 0.096(5) 0.096(5) 0.027(4) 0.053(5) 0.031(5)
C12 0.114(5) 0.079(5) 0.169(7) -0.016(5) 0.083(5) -0.013(5)
C13 0.103(5) 0.101(6) 0.155(7) -0.005(6) 0.071(5) -0.011(5)
C14 0.127(6) 0.091(5) 0.143(6) -0.018(5) 0.080(5) -0.008(5)
C15 0.116(6) 0.124(6) 0.098(5) 0.037(5) 0.050(5) 0.058(5)
C16 0.108(6) 0.082(5) 0.139(7) 0.032(5) 0.044(6) 0.002(5)
C17 0.125(8) 0.214(10) 0.088(5) -0.027(7) -0.033(5) 0.062(8)
C18 0.136(12) 0.223(15) 0.074(7) 0.000 -0.010(10) 0.000
C19 0.100(6) 0.156(8) 0.106(6) -0.030(6) 0.041(5) -0.022(7)
O1W 0.130(10) 0.140(8) 0.166(11) 0.042(8) -0.056(7) 0.009(7)
O2W 0.143(10) 0.240(14) 0.204(16) -0.009(13) 0.044(10) -0.140(10)
C20 0.146(9) 0.144(9) 0.146(9) 0.001(7) 0.000(7) 0.000(7)
C21 0.180(9) 0.171(9) 0.186(9) 0.000 0.005(7) 0.000
N1 0.170(8) 0.160(8) 0.172(8) 0.000 0.003(6) 0.000
C23 0.100(7) 0.096(7) 0.110(8) 0.003(6) 0.009(6) -0.001(6)
C22 0.161(8) 0.164(8) 0.157(8) -0.003(7) 0.007(7) -0.002(7)
N2 0.145(7) 0.127(7) 0.144(7) -0.008(6) -0.004(6) 0.009(6)
N3 0.183(8) 0.180(8) 0.181(8) 0.004(6) -0.003(6) 0.002(6)
C25 0.190(9) 0.182(9) 0.187(9) -0.001(7) 0.006(7) 0.002(7)
C24 0.201(9) 0.200(9) 0.200(9) -0.001(7) -0.002(7) 0.004(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 O2 2.110(6) 3_656 ?
In1 O2 2.110(6) . ?
In1 O7 2.173(6) 3_666 ?
In1 O7 2.173(6) 1_565 ?
In1 O8 2.279(5) 1_565 ?
In1 O8 2.279(5) 3_666 ?
In1 C16 2.523(9) 1_565 ?
In1 C16 2.523(9) 3_666 ?
In1 C7 2.560(13) 3_656 ?
In1 C7 2.560(13) . ?
In2 O3 2.141(7) . ?
In2 O3 2.141(7) 4_577 ?
In2 O6 2.151(7) 3_766 ?
In2 O6 2.151(7) 2_765 ?
In2 O4 2.380(6) . ?
In2 O4 2.380(6) 4_577 ?
In2 O5 2.436(7) 3_766 ?
In2 O5 2.436(7) 2_765 ?
In2 C15 2.602(10) 3_766 ?
In2 C15 2.602(10) 2_765 ?
In2 C8 2.656(9) . ?
In2 C8 2.656(9) 4_577 ?
O1 C7 1.405(17) . ?
O2 C7 0.995(15) . ?
O3 C8 1.297(12) . ?
O4 C8 1.190(11) . ?
O5 C15 1.334(12) . ?
O5 In2 2.436(7) 2_764 ?
O6 C15 1.058(13) . ?
O6 In2 2.151(7) 2_764 ?
O7 C16 1.280(12) . ?
O7 In1 2.173(6) 1_545 ?
O8 C16 1.488(12) . ?
O8 In1 2.279(5) 1_545 ?
O9 C4 1.302(12) . ?
O9 C17 1.447(13) . ?
O10 C9 1.245(13) . ?
O10 C19 1.409(12) . ?
C1 C2 1.316(12) . ?
C1 C6 1.359(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.395(12) . ?
C2 C8 1.489(11) . ?
C3 C4 1.356(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.435(13) . ?
C5 C6 1.326(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.680(15) . ?
C9 C14 1.353(13) . ?
C9 C10 1.521(14) . ?
C10 C11 1.379(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.404(13) . ?
C11 C15 1.532(13) . ?
C12 C13 1.363(13) . ?
C12 H12A 0.9300 . ?
C13 C16 1.489(13) . ?
C13 C14 1.512(14) . ?
C14 H14A 0.9300 . ?
C15 In2 2.602(10) 2_764 ?
C16 In1 2.523(9) 1_545 ?
C17 C18 1.591(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.480(15) . ?
C18 C19 1.480(15) 3_756 ?
C18 C17 1.591(17) 3_756 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O1W O1W 1.06(3) 3_756 ?
C20 N1 1.450(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N1 1.436(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 C20 1.450(16) 3_656 ?
C23 N2 1.431(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 N2 1.437(16) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C24 1.428(18) . ?
N3 C25 1.440(17) . ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O2 In1 O2 117.1(3) 3_656 . ?
O2 In1 O7 112.5(3) 3_656 3_666 ?
O2 In1 O7 81.8(3) . 3_666 ?
O2 In1 O7 81.8(3) 3_656 1_565 ?
O2 In1 O7 112.5(3) . 1_565 ?
O7 In1 O7 153.5(3) 3_666 1_565 ?
O2 In1 O8 145.4(3) 3_656 1_565 ?
O2 In1 O8 87.3(2) . 1_565 ?
O7 In1 O8 94.2(3) 3_666 1_565 ?
O7 In1 O8 65.6(2) 1_565 1_565 ?
O2 In1 O8 87.3(2) 3_656 3_666 ?
O2 In1 O8 145.4(3) . 3_666 ?
O7 In1 O8 65.6(2) 3_666 3_666 ?
O7 In1 O8 94.2(3) 1_565 3_666 ?
O8 In1 O8 84.1(3) 1_565 3_666 ?
O2 In1 C16 112.2(3) 3_656 1_565 ?
O2 In1 C16 98.4(3) . 1_565 ?
O7 In1 C16 129.2(3) 3_666 1_565 ?
O7 In1 C16 30.5(3) 1_565 1_565 ?
O8 In1 C16 35.6(3) 1_565 1_565 ?
O8 In1 C16 93.8(3) 3_666 1_565 ?
O2 In1 C16 98.4(3) 3_656 3_666 ?
O2 In1 C16 112.2(3) . 3_666 ?
O7 In1 C16 30.5(3) 3_666 3_666 ?
O7 In1 C16 129.2(3) 1_565 3_666 ?
O8 In1 C16 93.8(3) 1_565 3_666 ?
O8 In1 C16 35.6(3) 3_666 3_666 ?
C16 In1 C16 119.7(4) 1_565 3_666 ?
O2 In1 C7 22.0(4) 3_656 3_656 ?
O2 In1 C7 103.2(4) . 3_656 ?
O7 In1 C7 94.6(4) 3_666 3_656 ?
O7 In1 C7 103.1(4) 1_565 3_656 ?
O8 In1 C7 167.2(4) 1_565 3_656 ?
O8 In1 C7 91.2(3) 3_666 3_656 ?
C16 In1 C7 133.5(4) 1_565 3_656 ?
C16 In1 C7 89.1(4) 3_666 3_656 ?
O2 In1 C7 103.2(4) 3_656 . ?
O2 In1 C7 22.0(4) . . ?
O7 In1 C7 103.1(4) 3_666 . ?
O7 In1 C7 94.6(4) 1_565 . ?
O8 In1 C7 91.2(3) 1_565 . ?
O8 In1 C7 167.2(4) 3_666 . ?
C16 In1 C7 89.1(4) 1_565 . ?
C16 In1 C7 133.5(4) 3_666 . ?
C7 In1 C7 95.8(6) 3_656 . ?
O3 In2 O3 80.2(5) . 4_577 ?
O3 In2 O6 110.0(3) . 3_766 ?
O3 In2 O6 138.0(3) 4_577 3_766 ?
O3 In2 O6 138.0(3) . 2_765 ?
O3 In2 O6 110.0(3) 4_577 2_765 ?
O6 In2 O6 89.7(4) 3_766 2_765 ?
O3 In2 O4 55.4(3) . . ?
O3 In2 O4 129.3(3) 4_577 . ?
O6 In2 O4 84.6(2) 3_766 . ?
O6 In2 O4 91.8(2) 2_765 . ?
O3 In2 O4 129.3(3) . 4_577 ?
O3 In2 O4 55.4(3) 4_577 4_577 ?
O6 In2 O4 91.8(2) 3_766 4_577 ?
O6 In2 O4 84.6(2) 2_765 4_577 ?
O4 In2 O4 175.0(3) . 4_577 ?
O3 In2 O5 79.3(2) . 3_766 ?
O3 In2 O5 90.9(2) 4_577 3_766 ?
O6 In2 O5 53.8(2) 3_766 3_766 ?
O6 In2 O5 138.4(2) 2_765 3_766 ?
O4 In2 O5 102.23(19) . 3_766 ?
O4 In2 O5 78.3(2) 4_577 3_766 ?
O3 In2 O5 90.9(3) . 2_765 ?
O3 In2 O5 79.3(2) 4_577 2_765 ?
O6 In2 O5 138.4(2) 3_766 2_765 ?
O6 In2 O5 53.8(2) 2_765 2_765 ?
O4 In2 O5 78.3(2) . 2_765 ?
O4 In2 O5 102.23(19) 4_577 2_765 ?
O5 In2 O5 167.3(3) 3_766 2_765 ?
O3 In2 C15 97.9(3) . 3_766 ?
O3 In2 C15 117.9(3) 4_577 3_766 ?
O6 In2 C15 23.3(3) 3_766 3_766 ?
O6 In2 C15 110.9(3) 2_765 3_766 ?
O4 In2 C15 93.5(3) . 3_766 ?
O4 In2 C15 84.5(3) 4_577 3_766 ?
O5 In2 C15 30.5(3) 3_766 3_766 ?
O5 In2 C15 161.7(3) 2_765 3_766 ?
O3 In2 C15 117.9(3) . 2_765 ?
O3 In2 C15 97.9(3) 4_577 2_765 ?
O6 In2 C15 110.9(3) 3_766 2_765 ?
O6 In2 C15 23.3(3) 2_765 2_765 ?
O4 In2 C15 84.5(2) . 2_765 ?
O4 In2 C15 93.5(3) 4_577 2_765 ?
O5 In2 C15 161.7(3) 3_766 2_765 ?
O5 In2 C15 30.5(3) 2_765 2_765 ?
C15 In2 C15 133.4(5) 3_766 2_765 ?
O3 In2 C8 28.9(3) . . ?
O3 In2 C8 106.8(3) 4_577 . ?
O6 In2 C8 96.3(3) 3_766 . ?
O6 In2 C8 115.7(3) 2_765 . ?
O4 In2 C8 26.6(3) . . ?
O4 In2 C8 158.0(3) 4_577 . ?
O5 In2 C8 90.1(2) 3_766 . ?
O5 In2 C8 85.1(2) 2_765 . ?
C15 In2 C8 95.0(3) 3_766 . ?
C15 In2 C8 102.5(3) 2_765 . ?
O3 In2 C8 106.8(3) . 4_577 ?
O3 In2 C8 28.9(3) 4_577 4_577 ?
O6 In2 C8 115.7(3) 3_766 4_577 ?
O6 In2 C8 96.3(3) 2_765 4_577 ?
O4 In2 C8 158.0(3) . 4_577 ?
O4 In2 C8 26.6(3) 4_577 4_577 ?
O5 In2 C8 85.1(2) 3_766 4_577 ?
O5 In2 C8 90.1(2) 2_765 4_577 ?
C15 In2 C8 102.5(3) 3_766 4_577 ?
C15 In2 C8 95.0(3) 2_765 4_577 ?
C8 In2 C8 135.0(4) . 4_577 ?
C7 O2 In1 105.4(10) . . ?
C8 O3 In2 98.2(6) . . ?
C8 O4 In2 89.7(6) . . ?
C15 O5 In2 81.6(6) . 2_764 ?
C15 O6 In2 103.0(7) . 2_764 ?
C16 O7 In1 90.0(6) . 1_545 ?
C16 O8 In1 81.2(5) . 1_545 ?
C4 O9 C17 114.5(8) . . ?
C9 O10 C19 112.6(8) . . ?
C2 C1 C6 121.1(9) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C1 C2 C3 120.9(8) . . ?
C1 C2 C8 120.9(8) . . ?
C3 C2 C8 118.1(7) . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
O9 C4 C3 129.2(9) . . ?
O9 C4 C5 113.2(8) . . ?
C3 C4 C5 117.1(10) . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 120.1(8) . . ?
C5 C6 C7 129.8(9) . . ?
C1 C6 C7 110.0(10) . . ?
O2 C7 O1 128.5(11) . . ?
O2 C7 C6 125.0(14) . . ?
O1 C7 C6 99.9(10) . . ?
O2 C7 In1 52.6(8) . . ?
O1 C7 In1 81.2(7) . . ?
C6 C7 In1 176.6(8) . . ?
O4 C8 O3 116.4(8) . . ?
O4 C8 C2 125.3(9) . . ?
O3 C8 C2 118.2(8) . . ?
O4 C8 In2 63.7(5) . . ?
O3 C8 In2 52.9(5) . . ?
C2 C8 In2 167.3(6) . . ?
O10 C9 C14 129.4(10) . . ?
O10 C9 C10 115.7(9) . . ?
C14 C9 C10 114.9(10) . . ?
C11 C10 C9 122.0(9) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 122.0(9) . . ?
C10 C11 C15 125.4(9) . . ?
C12 C11 C15 112.6(9) . . ?
C13 C12 C11 116.5(9) . . ?
C13 C12 H12A 121.7 . . ?
C11 C12 H12A 121.7 . . ?
C12 C13 C16 120.6(9) . . ?
C12 C13 C14 122.1(8) . . ?
C16 C13 C14 117.2(9) . . ?
C9 C14 C13 120.3(9) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
O6 C15 O5 121.4(10) . . ?
O6 C15 C11 126.8(10) . . ?
O5 C15 C11 110.4(9) . . ?
O6 C15 In2 53.7(6) . 2_764 ?
O5 C15 In2 67.9(5) . 2_764 ?
C11 C15 In2 171.4(7) . 2_764 ?
O7 C16 O8 121.1(8) . . ?
O7 C16 C13 117.2(9) . . ?
O8 C16 C13 121.4(9) . . ?
O7 C16 In1 59.5(5) . 1_545 ?
O8 C16 In1 63.2(4) . 1_545 ?
C13 C16 In1 171.1(7) . 1_545 ?
O9 C17 C18 106.3(7) . . ?
O9 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O9 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C19 115.3(16) . 3_756 ?
C19 C18 C17 108.8(6) . 3_756 ?
C19 C18 C17 111.4(6) 3_756 3_756 ?
C19 C18 C17 111.4(6) . . ?
C19 C18 C17 108.8(6) 3_756 . ?
C17 C18 C17 100.2(14) 3_756 . ?
O10 C19 C18 102.5(8) . . ?
O10 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
O10 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 N1 C20 110.6(13) . 3_656 ?
C21 N1 C20 110.6(14) . . ?
C20 N1 C20 139(3) 3_656 . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N2 C22 128.5(19) . . ?
C23 N2 H2A 105.2 . . ?
C22 N2 H2A 105.2 . . ?
C23 N2 H2B 105.2 . . ?
C22 N2 H2B 105.2 . . ?
H2A N2 H2B 105.9 . . ?
C24 N3 C25 115.4(18) . . ?
C24 N3 H3B 108.4 . . ?
C25 N3 H3B 108.4 . . ?
C24 N3 H3C 108.4 . . ?
C25 N3 H3C 108.4 . . ?
H3B N3 H3C 107.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.179