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

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_InPF-9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H46 In2 N4 O12, 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C69 H50 In2 N4 O14'
_chemical_formula_weight         1388.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnn2

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

_cell_length_a                   13.0268(4)
_cell_length_b                   23.2550(6)
_cell_length_c                   10.1923(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3087.64(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2466
_cell_measurement_theta_min      5.10
_cell_measurement_theta_max      42.03

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    6.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12149
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         63.65
_reflns_number_total             4415
_reflns_number_gt                2890
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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    noref
_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   -0.001(18)
_refine_ls_number_reflns         4415
_refine_ls_number_parameters     394
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3271(14) 0.8197(6) 0.7646(13) 0.068(4) Uani 1 1 d . . .
C2 C 0.3729(9) 0.8662(5) 0.8548(12) 0.055(3) Uani 1 1 d . . .
C3 C 0.4741(10) 0.8631(5) 0.8905(10) 0.058(3) Uani 1 1 d . . .
H3 H 0.5148 0.8323 0.8646 0.070 Uiso 1 1 calc R . .
C4 C 0.3119(10) 0.9123(6) 0.8911(12) 0.068(4) Uani 1 1 d . . .
H4 H 0.2438 0.9146 0.8643 0.081 Uiso 1 1 calc R . .
C5 C 0.3535(9) 0.9531(5) 0.9654(12) 0.061(3) Uani 1 1 d . . .
H5 H 0.3125 0.9838 0.9915 0.073 Uiso 1 1 calc R . .
C6 C 0.4534(9) 0.9522(5) 1.0052(11) 0.058(3) Uani 1 1 d . . .
C7 C 0.5145(9) 0.9078(5) 0.9672(11) 0.061(3) Uani 1 1 d . . .
H7 H 0.5832 0.9071 0.9921 0.074 Uiso 1 1 calc R . .
C8 C 0.5000 1.0000 1.0825(19) 0.068(5) Uani 1 2 d S . .
H8A H 0.5527 0.9839 1.1388 0.081 Uiso 0.50 1 calc PR . .
H8B H 0.4473 1.0161 1.1388 0.081 Uiso 0.50 1 calc PR . .
C9 C 0.3279(10) 0.6703(5) 0.4203(12) 0.060(3) Uani 1 1 d . . .
C10 C 0.3722(10) 0.6269(5) 0.3291(13) 0.064(3) Uani 1 1 d . . .
C11 C 0.3121(9) 0.5935(6) 0.2600(13) 0.072(4) Uani 1 1 d . . .
H11 H 0.2413 0.5978 0.2667 0.087 Uiso 1 1 calc R . .
C12 C 0.4764(10) 0.6242(7) 0.3131(15) 0.080(5) Uani 1 1 d . . .
H12 H 0.5188 0.6485 0.3613 0.096 Uiso 1 1 calc R . .
C13 C 0.3512(10) 0.5526(6) 0.1784(13) 0.085(4) Uani 1 1 d . . .
H13 H 0.3074 0.5276 0.1345 0.102 Uiso 1 1 calc R . .
C14 C 0.5172(10) 0.5867(6) 0.2279(14) 0.080(4) Uani 1 1 d . . .
H14 H 0.5877 0.5864 0.2136 0.096 Uiso 1 1 calc R . .
C15 C 0.4552(11) 0.5486(6) 0.1614(12) 0.075(4) Uani 1 1 d . . .
C16 C 0.5000 0.5000 0.072(2) 0.091(7) Uani 1 2 d S . .
H16A H 0.4464 0.4845 0.0159 0.109 Uiso 0.50 1 calc PR . .
H16B H 0.5536 0.5155 0.0159 0.109 Uiso 0.50 1 calc PR . .
C17 C 0.2199(10) 0.6319(9) 0.7450(14) 0.076(4) Uani 1 1 d . . .
C18 C 0.1735(9) 0.5981(6) 0.8560(12) 0.059(3) Uani 1 1 d . . .
C19 C 0.1115(9) 0.6251(6) 0.9480(13) 0.072(4) Uani 1 1 d . . .
H19 H 0.1043 0.6649 0.9433 0.086 Uiso 1 1 calc R . .
C20 C 0.1855(9) 0.5404(7) 0.8645(13) 0.079(4) Uani 1 1 d . . .
H20 H 0.2278 0.5215 0.8049 0.094 Uiso 1 1 calc R . .
C21 C 0.1345(10) 0.5086(6) 0.9631(13) 0.077(4) Uani 1 1 d . . .
H21 H 0.1443 0.4691 0.9685 0.092 Uiso 1 1 calc R . .
C22 C 0.0587(9) 0.5952(6) 1.0486(12) 0.073(4) Uani 1 1 d . . .
H22 H 0.0189 0.6151 1.1091 0.088 Uiso 1 1 calc R . .
C23 C 0.0671(10) 0.5369(6) 1.0556(11) 0.062(3) Uani 1 1 d . . .
C24 C 0.0000 0.5000 1.1417(14) 0.070(6) Uani 1 2 d S . .
H24A H 0.0423 0.4758 1.1974 0.084 Uiso 0.50 1 calc PR . .
H24B H -0.0423 0.5242 1.1974 0.084 Uiso 0.50 1 calc PR . .
C25 C 0.3441(12) 0.8302(7) 0.3842(15) 0.086(5) Uani 1 1 d . . .
H25 H 0.4083 0.8165 0.4088 0.103 Uiso 1 1 calc R . .
C26 C 0.3401(14) 0.8724(8) 0.284(2) 0.116(5) Uani 1 1 d . . .
H26 H 0.4005 0.8850 0.2454 0.140 Uiso 1 1 calc R . .
C27 C 0.2554(12) 0.8930(8) 0.2482(15) 0.090(5) Uani 1 1 d . . .
H27 H 0.2527 0.9211 0.1833 0.108 Uiso 1 1 calc R . .
C28 C 0.1607(10) 0.8718(6) 0.3104(13) 0.072(3) Uani 1 1 d . . .
C29 C 0.1699(11) 0.8290(6) 0.4053(13) 0.068(4) Uani 1 1 d . . .
C30 C 0.0798(9) 0.8053(6) 0.4680(12) 0.064(3) Uani 1 1 d . . .
C31 C 0.0584(13) 0.8920(8) 0.2756(15) 0.115(6) Uani 1 1 d . . .
H31 H 0.0501 0.9212 0.2141 0.138 Uiso 1 1 calc R . .
C32 C -0.0250(14) 0.8676(9) 0.3344(19) 0.116(5) Uani 1 1 d . . .
H32 H -0.0901 0.8795 0.3088 0.140 Uiso 1 1 calc R . .
C33 C -0.0168(11) 0.8257(6) 0.4311(14) 0.081(4) Uani 1 1 d . . .
C34 C -0.1040(10) 0.8031(7) 0.4970(16) 0.095(5) Uani 1 1 d . . .
H34 H -0.1693 0.8181 0.4834 0.114 Uiso 1 1 calc R . .
C35 C -0.0883(9) 0.7607(6) 0.5768(12) 0.072(3) Uani 1 1 d . . .
H35 H -0.1446 0.7417 0.6124 0.086 Uiso 1 1 calc R . .
C36 C 0.0108(8) 0.7424(5) 0.6115(19) 0.077(4) Uani 1 1 d . . .
H36 H 0.0185 0.7138 0.6745 0.092 Uiso 1 1 calc R . .
In1 In 0.25805(5) 0.74000(3) 0.6016(2) 0.0586(2) Uani 1 1 d . . .
N1 N 0.2628(8) 0.8088(7) 0.4453(13) 0.062(3) Uani 1 1 d . . .
N2 N 0.0890(7) 0.7638(5) 0.5596(10) 0.066(3) Uani 1 1 d . . .
O1 O 0.2308(7) 0.8175(6) 0.7484(13) 0.080(4) Uani 1 1 d . . .
O2 O 0.3852(7) 0.7823(4) 0.7124(8) 0.073(3) Uani 1 1 d . . .
O3 O 0.3879(6) 0.6969(4) 0.5005(8) 0.066(2) Uani 1 1 d . . .
O4 O 0.2317(7) 0.6798(5) 0.4266(10) 0.064(3) Uani 1 1 d . . .
O5 O 0.2053(9) 0.6861(6) 0.7496(11) 0.084(4) Uani 1 1 d . . .
O6 O 0.2645(7) 0.6017(5) 0.6582(9) 0.090(3) Uani 1 1 d . . .
O7 O 0.3984(12) 0.5107(7) 0.5615(16) 0.109(6) Uani 0.50 1 d PD . .
H7D H 0.3670 0.5113 0.6360 0.130 Uiso 0.50 1 d PD . .
H7C H 0.3556 0.4845 0.5365 0.130 Uiso 0.50 1 d PD . .
O8 O 0.6261(11) 0.7339(7) 0.5443(16) 0.109(6) Uani 0.50 1 d PD . .
H8C H 0.5680 0.7255 0.4948 0.130 Uiso 0.50 1 d PD . .
H8D H 0.5771 0.7345 0.6104 0.130 Uiso 0.50 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.117(13) 0.043(9) 0.043(8) 0.015(6) 0.008(8) -0.001(9)
C2 0.055(7) 0.038(8) 0.073(8) 0.007(6) -0.012(6) -0.010(6)
C3 0.084(9) 0.048(8) 0.042(7) 0.011(5) 0.003(6) -0.001(6)
C4 0.055(8) 0.077(11) 0.070(9) -0.001(7) 0.002(6) 0.013(7)
C5 0.073(8) 0.035(8) 0.074(8) -0.009(6) -0.004(7) 0.002(6)
C6 0.072(8) 0.042(8) 0.061(7) -0.005(6) -0.004(6) -0.002(6)
C7 0.067(8) 0.065(9) 0.052(7) 0.013(6) -0.009(6) -0.008(6)
C8 0.088(12) 0.060(11) 0.055(12) 0.000 0.000 -0.006(8)
C9 0.066(9) 0.052(9) 0.061(8) 0.010(6) -0.005(6) -0.005(6)
C10 0.070(9) 0.055(9) 0.067(8) 0.002(7) -0.002(7) 0.012(6)
C11 0.043(7) 0.093(12) 0.081(10) -0.011(8) -0.001(7) 0.008(7)
C12 0.050(8) 0.084(13) 0.105(12) -0.020(9) -0.022(8) 0.009(7)
C13 0.066(9) 0.092(13) 0.097(11) -0.016(9) -0.012(8) 0.007(8)
C14 0.057(8) 0.072(10) 0.111(11) 0.005(8) 0.009(8) -0.005(7)
C15 0.089(11) 0.067(11) 0.069(9) 0.001(7) 0.002(7) 0.027(8)
C16 0.078(13) 0.116(19) 0.077(17) 0.000 0.000 0.002(11)
C17 0.050(8) 0.118(15) 0.060(8) 0.020(9) -0.010(6) -0.011(8)
C18 0.048(7) 0.065(10) 0.065(8) -0.005(7) -0.006(6) -0.008(6)
C19 0.064(8) 0.066(10) 0.085(10) 0.016(8) -0.006(7) -0.022(7)
C20 0.053(8) 0.100(13) 0.083(10) 0.011(8) -0.003(7) -0.009(7)
C21 0.076(9) 0.079(11) 0.076(9) -0.006(8) -0.005(7) -0.014(7)
C22 0.083(9) 0.067(10) 0.070(8) -0.010(6) 0.013(6) -0.009(7)
C23 0.081(9) 0.064(9) 0.043(7) -0.005(5) -0.010(5) -0.007(7)
C24 0.079(12) 0.084(15) 0.048(11) 0.000 0.000 -0.034(10)
C25 0.069(9) 0.090(14) 0.099(13) -0.009(10) 0.015(9) 0.013(9)
C26 0.092(9) 0.120(13) 0.136(12) 0.049(10) -0.001(8) 0.001(9)
C27 0.119(13) 0.086(13) 0.066(8) 0.010(8) 0.006(9) 0.001(10)
C28 0.068(6) 0.089(7) 0.057(6) 0.005(5) -0.016(4) -0.005(5)
C29 0.073(9) 0.067(10) 0.064(8) 0.015(7) -0.008(7) -0.015(7)
C30 0.072(8) 0.063(9) 0.057(8) -0.013(7) 0.002(6) -0.009(7)
C31 0.119(14) 0.129(17) 0.097(13) 0.039(11) -0.012(11) -0.003(12)
C32 0.092(9) 0.120(13) 0.136(12) 0.049(10) -0.001(8) 0.001(9)
C33 0.071(9) 0.078(11) 0.095(11) 0.010(8) -0.023(8) -0.009(8)
C34 0.052(8) 0.111(13) 0.121(13) -0.029(11) -0.024(8) 0.010(8)
C35 0.068(6) 0.089(7) 0.057(6) 0.005(5) -0.016(4) -0.005(5)
C36 0.056(6) 0.085(9) 0.089(10) -0.003(10) 0.017(10) -0.003(6)
In1 0.0563(4) 0.0563(4) 0.0634(4) -0.0005(10) -0.0014(7) -0.0025(3)
N1 0.057(7) 0.057(9) 0.071(7) 0.009(6) 0.005(6) -0.006(6)
N2 0.052(6) 0.079(8) 0.067(7) -0.001(5) 0.000(4) -0.006(5)
O1 0.059(7) 0.083(10) 0.099(8) -0.007(7) -0.007(6) -0.009(6)
O2 0.082(6) 0.050(6) 0.087(7) -0.008(5) -0.004(5) -0.009(4)
O3 0.066(5) 0.066(6) 0.067(5) -0.012(4) -0.002(4) 0.001(4)
O4 0.064(7) 0.054(7) 0.075(6) 0.003(5) -0.002(5) -0.005(4)
O5 0.076(7) 0.100(10) 0.077(7) 0.005(7) -0.002(6) -0.010(7)
O6 0.087(7) 0.109(9) 0.075(6) 0.003(5) 0.014(5) -0.004(5)
O7 0.114(11) 0.057(9) 0.154(15) 0.021(8) -0.050(9) -0.011(7)
O8 0.114(11) 0.057(9) 0.154(15) 0.021(8) -0.050(9) -0.011(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
C1 O1 1.266(18) . ?
C1 O2 1.268(15) . ?
C1 C2 1.540(17) . ?
C1 In1 2.646(16) . ?
C2 C3 1.369(15) . ?
C2 C4 1.384(16) . ?
C3 C7 1.404(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.331(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.358(15) . ?
C6 C8 1.492(14) . ?
C7 H7 0.9300 . ?
C8 C6 1.492(14) 2_675 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.274(15) . ?
C9 O3 1.289(13) . ?
C9 C10 1.490(17) . ?
C9 In1 2.620(13) . ?
C10 C11 1.308(17) . ?
C10 C12 1.368(16) . ?
C11 C13 1.361(17) . ?
C11 H11 0.9300 . ?
C12 C14 1.342(18) . ?
C12 H12 0.9300 . ?
C13 C15 1.369(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.566(16) . ?
C16 C15 1.566(16) 2_665 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.269(19) . ?
C17 O5 1.28(2) . ?
C17 C18 1.504(17) . ?
C18 C20 1.353(16) . ?
C18 C19 1.388(16) . ?
C19 C22 1.417(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(16) . ?
C20 H20 0.9300 . ?
C21 C23 1.446(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.506(14) . ?
C24 C23 1.506(14) 2_565 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.326(17) . ?
C25 C26 1.41(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.258(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.472(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(18) . ?
C28 C31 1.456(17) . ?
C29 N1 1.360(17) . ?
C29 C30 1.445(16) . ?
C30 N2 1.348(14) . ?
C30 C33 1.396(16) . ?
C31 C32 1.36(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.420(18) . ?
C34 C35 1.295(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.405(16) . ?
C35 H35 0.9300 . ?
C36 N2 1.250(14) . ?
C36 H36 0.9300 . ?
In1 O5 2.079(13) . ?
In1 O3 2.220(8) . ?
In1 O2 2.234(8) . ?
In1 N1 2.258(14) . ?
In1 O4 2.292(11) . ?
In1 N2 2.310(9) . ?
In1 O1 2.369(14) . ?
O7 H7D 0.8628 . ?
O7 H7C 0.8651 . ?
O8 H8C 0.9302 . ?
O8 H8D 0.9277 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 120.6(15) . . ?
O1 C1 C2 119.3(14) . . ?
O2 C1 C2 120.0(15) . . ?
O1 C1 In1 63.5(9) . . ?
O2 C1 In1 57.4(7) . . ?
C2 C1 In1 176.8(11) . . ?
C3 C2 C4 121.4(13) . . ?
C3 C2 C1 119.7(13) . . ?
C4 C2 C1 118.8(12) . . ?
C2 C3 C7 118.1(12) . . ?
C2 C3 H3 121.0 . . ?
C7 C3 H3 121.0 . . ?
C5 C4 C2 118.1(13) . . ?
C5 C4 H4 120.9 . . ?
C2 C4 H4 120.9 . . ?
C4 C5 C6 123.1(12) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 119.1(11) . . ?
C7 C6 C8 118.6(10) . . ?
C5 C6 C8 122.2(10) . . ?
C6 C7 C3 120.1(12) . . ?
C6 C7 H7 120.0 . . ?
C3 C7 H7 120.0 . . ?
C6 C8 C6 116.3(15) . 2_675 ?
C6 C8 H8A 108.2 . . ?
C6 C8 H8A 108.2 2_675 . ?
C6 C8 H8B 108.2 . . ?
C6 C8 H8B 108.2 2_675 . ?
H8A C8 H8B 107.4 . . ?
O4 C9 O3 118.8(12) . . ?
O4 C9 C10 122.1(12) . . ?
O3 C9 C10 119.1(12) . . ?
O4 C9 In1 61.0(7) . . ?
O3 C9 In1 57.8(6) . . ?
C10 C9 In1 173.8(9) . . ?
C11 C10 C12 120.2(14) . . ?
C11 C10 C9 120.4(12) . . ?
C12 C10 C9 119.3(13) . . ?
C10 C11 C13 121.3(13) . . ?
C10 C11 H11 119.4 . . ?
C13 C11 H11 119.4 . . ?
C14 C12 C10 120.0(14) . . ?
C14 C12 H12 120.0 . . ?
C10 C12 H12 120.0 . . ?
C11 C13 C15 119.7(14) . . ?
C11 C13 H13 120.1 . . ?
C15 C13 H13 120.1 . . ?
C12 C14 C15 120.3(13) . . ?
C12 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C15 C14 118.2(13) . . ?
C13 C15 C16 119.5(13) . . ?
C14 C15 C16 122.2(12) . . ?
C15 C16 C15 108.6(16) 2_665 . ?
C15 C16 H16A 110.0 2_665 . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 2_665 . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 O5 129.7(14) . . ?
O6 C17 C18 114.8(16) . . ?
O5 C17 C18 115.4(15) . . ?
C20 C18 C19 118.3(13) . . ?
C20 C18 C17 121.3(14) . . ?
C19 C18 C17 120.3(14) . . ?
C18 C19 C22 123.3(13) . . ?
C18 C19 H19 118.4 . . ?
C22 C19 H19 118.4 . . ?
C18 C20 C21 120.6(14) . . ?
C18 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C23 120.8(13) . . ?
C20 C21 H21 119.6 . . ?
C23 C21 H21 119.6 . . ?
C23 C22 C19 119.2(12) . . ?
C23 C22 H22 120.4 . . ?
C19 C22 H22 120.4 . . ?
C22 C23 C21 117.8(11) . . ?
C22 C23 C24 123.4(10) . . ?
C21 C23 C24 118.3(11) . . ?
C23 C24 C23 108.8(12) 2_565 . ?
C23 C24 H24A 109.9 2_565 . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 2_565 . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N1 C25 C26 124.7(15) . . ?
N1 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
C27 C26 C25 120.5(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 118.7(16) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C31 118.6(14) . . ?
C29 C28 C27 117.7(13) . . ?
C31 C28 C27 123.6(14) . . ?
N1 C29 C28 122.1(13) . . ?
N1 C29 C30 117.3(13) . . ?
C28 C29 C30 120.6(13) . . ?
N2 C30 C33 120.7(12) . . ?
N2 C30 C29 120.4(12) . . ?
C33 C30 C29 118.9(13) . . ?
C32 C31 C28 119.1(16) . . ?
C32 C31 H31 120.4 . . ?
C28 C31 H31 120.4 . . ?
C31 C32 C33 122.8(17) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C30 119.9(14) . . ?
C32 C33 C34 122.2(14) . . ?
C30 C33 C34 117.9(13) . . ?
C35 C34 C33 116.9(13) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C34 C35 C36 122.2(13) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
N2 C36 C35 121.5(14) . . ?
N2 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
O5 In1 O3 108.5(4) . . ?
O5 In1 O2 98.3(4) . . ?
O3 In1 O2 82.5(3) . . ?
O5 In1 N1 161.5(5) . . ?
O3 In1 N1 88.4(4) . . ?
O2 In1 N1 91.4(4) . . ?
O5 In1 O4 98.4(3) . . ?
O3 In1 O4 58.5(3) . . ?
O2 In1 O4 140.7(3) . . ?
N1 In1 O4 83.6(5) . . ?
O5 In1 N2 87.9(4) . . ?
O3 In1 N2 138.5(3) . . ?
O2 In1 N2 134.0(4) . . ?
N1 In1 N2 74.1(4) . . ?
O4 In1 N2 81.9(3) . . ?
O5 In1 O1 87.2(6) . . ?
O3 In1 O1 138.6(3) . . ?
O2 In1 O1 57.1(3) . . ?
N1 In1 O1 84.9(4) . . ?
O4 In1 O1 158.9(4) . . ?
N2 In1 O1 78.0(3) . . ?
O5 In1 C9 104.7(4) . . ?
O3 In1 C9 29.4(3) . . ?
O2 In1 C9 111.8(4) . . ?
N1 In1 C9 86.1(5) . . ?
O4 In1 C9 29.1(3) . . ?
N2 In1 C9 110.4(4) . . ?
O1 In1 C9 165.4(4) . . ?
O5 In1 C1 94.5(5) . . ?
O3 In1 C1 110.4(4) . . ?
O2 In1 C1 28.6(4) . . ?
N1 In1 C1 86.4(5) . . ?
O4 In1 C1 165.2(4) . . ?
N2 In1 C1 105.8(5) . . ?
O1 In1 C1 28.6(4) . . ?
C9 In1 C1 139.3(5) . . ?
C25 N1 C29 116.1(15) . . ?
C25 N1 In1 128.3(11) . . ?
C29 N1 In1 115.5(9) . . ?
C36 N2 C30 120.3(12) . . ?
C36 N2 In1 127.1(10) . . ?
C30 N2 In1 112.6(8) . . ?
C1 O1 In1 87.9(9) . . ?
C1 O2 In1 94.1(9) . . ?
C9 O3 In1 92.8(7) . . ?
C9 O4 In1 89.9(8) . . ?
C17 O5 In1 121.3(11) . . ?
H7D O7 H7C 88.0 . . ?
H8C O8 H8D 80.7 . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        63.65
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.087

_database_code_depnum_ccdc_archive 'CCDC 944511'
#######################################################################
#
#                 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_InPF-10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H46 In2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C65 H50 In2 N4 O14'
_chemical_formula_weight         1340.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnn2

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

_cell_length_a                   12.4606(3)
_cell_length_b                   23.6079(7)
_cell_length_c                   10.0948(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2969.57(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    868
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      47.43

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    6.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4155
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         64.09
_reflns_number_total             4155
_reflns_number_gt                2386
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+2.4824P] 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    noref
_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(3)
_refine_ls_number_reflns         4155
_refine_ls_number_parameters     385
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2542
_refine_ls_wR_factor_gt          0.2095
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.25262(8) 0.75625(3) 0.6632(4) 0.0479(3) Uani 1 1 d . . .
O1 O 0.2269(10) 0.6813(8) 0.5104(18) 0.060(5) Uani 1 1 d . . .
O3 O 0.2272(11) 0.8218(8) 0.8205(16) 0.066(5) Uani 1 1 d . . .
N1 N 0.2373(16) 0.6890(11) 0.820(2) 0.071(7) Uani 1 1 d . . .
C1 C 0.327(2) 0.6789(8) 0.504(2) 0.061(6) Uani 1 1 d . . .
N2 N 0.0734(10) 0.7387(5) 0.6982(13) 0.047(4) Uani 1 1 d . . .
O2 O 0.3889(10) 0.7096(5) 0.5622(13) 0.056(3) Uani 1 1 d . . .
O4 O 0.3894(9) 0.7909(5) 0.7798(15) 0.061(3) Uani 1 1 d . . .
C16 C 0.3277(13) 0.8252(8) 0.8422(18) 0.047(5) Uani 1 1 d . . .
C9 C 0.5000 1.0000 1.186(4) 0.096(12) Uani 1 2 d S . .
H9A H 0.5563 0.9852 1.2430 0.115 Uiso 0.50 1 calc PR . .
H9B H 0.4437 1.0148 1.2430 0.115 Uiso 0.50 1 calc PR . .
C2 C 0.3682(14) 0.6331(8) 0.413(2) 0.050(5) Uani 1 1 d . . .
C5 C 0.5159(14) 0.5907(8) 0.290(2) 0.064(5) Uani 1 1 d . . .
H5 H 0.5868 0.5918 0.2614 0.077 Uiso 1 1 calc R . .
C10 C 0.4528(15) 0.9502(8) 1.100(2) 0.057(5) Uani 1 1 d . . .
C7 C 0.4519(14) 0.5465(6) 0.2479(17) 0.048(4) Uani 1 1 d . . .
C33 C -0.1125(12) 0.7544(8) 0.654(3) 0.073(6) Uani 1 1 d . . .
H33 H -0.1666 0.7746 0.6116 0.088 Uiso 1 1 calc R . .
C30 C 0.0511(13) 0.6965(8) 0.786(2) 0.058(5) Uani 1 1 d . . .
C6 C 0.3467(11) 0.5445(6) 0.2855(19) 0.048(4) Uani 1 1 d . . .
H6 H 0.3036 0.5144 0.2593 0.058 Uiso 1 1 calc R . .
C8 C 0.5000 0.5000 0.163(3) 0.050(5) Uani 1 2 d S . .
H8A H 0.5553 0.5159 0.1062 0.060 Uiso 0.50 1 calc PR . .
H8B H 0.4447 0.4841 0.1062 0.060 Uiso 0.50 1 calc PR . .
C29 C 0.1394(16) 0.6681(8) 0.857(2) 0.059(5) Uani 1 1 d . . .
C11 C 0.5212(14) 0.9082(7) 1.049(2) 0.059(5) Uani 1 1 d . . .
H11 H 0.5936 0.9074 1.0715 0.071 Uiso 1 1 calc R . .
C3 C 0.4799(14) 0.6345(7) 0.375(2) 0.058(5) Uani 1 1 d . . .
H3 H 0.5259 0.6627 0.4047 0.069 Uiso 1 1 calc R . .
C13 C 0.3096(18) 0.9070(9) 0.984(2) 0.065(6) Uani 1 1 d . . .
H13 H 0.2366 0.9048 0.9654 0.078 Uiso 1 1 calc R . .
C21 C 0.1463(13) 0.9837(7) 0.302(2) 0.062(5) Uani 1 1 d . . .
H21 H 0.1626 1.0220 0.2930 0.074 Uiso 1 1 calc R . .
C14 C 0.4787(13) 0.8692(7) 0.968(2) 0.054(5) Uani 1 1 d . . .
H14 H 0.5229 0.8416 0.9319 0.065 Uiso 1 1 calc R . .
C23 C 0.0690(15) 0.9623(7) 0.2142(19) 0.056(5) Uani 1 1 d . . .
C12 C 0.3461(16) 0.9490(7) 1.058(3) 0.077(7) Uani 1 1 d . . .
H12 H 0.3001 0.9782 1.0825 0.092 Uiso 1 1 calc R . .
C18 C 0.1863(14) 0.9001(8) 0.401(2) 0.051(5) Uani 1 1 d . . .
C22 C 0.0571(13) 0.9031(8) 0.225(2) 0.062(5) Uani 1 1 d . . .
H22 H 0.0083 0.8849 0.1702 0.074 Uiso 1 1 calc R . .
C15 C 0.3731(14) 0.8693(7) 0.938(2) 0.049(4) Uani 1 1 d . . .
C24 C 0.0000 1.0000 0.131(2) 0.055(7) Uani 1 2 d S . .
H24A H 0.0453 1.0231 0.0742 0.066 Uiso 0.50 1 calc PR . .
H24B H -0.0453 0.9769 0.0742 0.066 Uiso 0.50 1 calc PR . .
C20 C 0.1130(14) 0.8724(7) 0.3115(18) 0.056(5) Uani 1 1 d . . .
H20 H 0.1048 0.8333 0.3140 0.068 Uiso 1 1 calc R . .
C28 C 0.123(2) 0.6268(10) 0.942(3) 0.084(8) Uani 1 1 d . . .
H28 H 0.0542 0.6139 0.9613 0.101 Uiso 1 1 calc R . .
C34 C -0.0071(15) 0.7647(7) 0.631(2) 0.071(7) Uani 1 1 d . . .
H34 H 0.0110 0.7909 0.5663 0.085 Uiso 1 1 calc R . .
C31 C -0.0569(14) 0.6841(8) 0.812(2) 0.076(7) Uani 1 1 d . . .
H31 H -0.0744 0.6569 0.8747 0.092 Uiso 1 1 calc R . .
C4 C 0.3046(15) 0.5872(8) 0.362(2) 0.059(6) Uani 1 1 d . . .
H4 H 0.2317 0.5864 0.3817 0.070 Uiso 1 1 calc R . .
C19 C 0.2017(13) 0.9547(8) 0.401(3) 0.082(8) Uani 1 1 d . . .
H19 H 0.2460 0.9728 0.4619 0.098 Uiso 1 1 calc R . .
C17 C 0.2395(14) 0.8650(8) 0.502(2) 0.058(5) Uani 1 1 d . . .
O5 O 0.3120(11) 0.8867(6) 0.5691(16) 0.090(5) Uani 1 1 d . . .
O6 O 0.2106(12) 0.8131(7) 0.5125(16) 0.060(4) Uani 1 1 d . . .
C26 C 0.307(3) 0.6172(10) 0.969(3) 0.096(9) Uani 1 1 d . . .
H26 H 0.3664 0.5994 1.0068 0.115 Uiso 1 1 calc R . .
C32 C -0.1348(19) 0.7109(10) 0.746(3) 0.089(8) Uani 1 1 d . . .
H32 H -0.2057 0.7007 0.7619 0.107 Uiso 1 1 calc R . .
C27 C 0.214(2) 0.6029(12) 1.002(3) 0.104(10) Uani 1 1 d . . .
H27 H 0.2052 0.5758 1.0686 0.125 Uiso 1 1 calc R . .
O7 O 0.6070(16) 0.7575(7) 0.665(3) 0.32(2) Uani 1 1 d D . .
H7A H 0.5465 0.7704 0.6253 0.388 Uiso 1 1 d D . .
H7B H 0.6103 0.7938 0.6951 0.388 Uiso 1 1 d D . .
C25 C 0.3235(16) 0.6628(9) 0.869(2) 0.064(6) Uani 1 1 d . . .
H25 H 0.3922 0.6727 0.8412 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0439(5) 0.0487(5) 0.0513(6) -0.0039(14) -0.0008(8) 0.0009(6)
O1 0.045(8) 0.058(10) 0.077(12) -0.008(9) 0.017(7) 0.007(7)
O3 0.052(8) 0.082(11) 0.065(11) -0.029(9) 0.017(7) -0.005(8)
N1 0.098(16) 0.061(13) 0.054(13) -0.007(10) -0.019(11) 0.014(11)
C1 0.101(18) 0.042(12) 0.039(13) 0.013(10) -0.012(13) 0.016(12)
N2 0.046(7) 0.053(7) 0.042(11) 0.000(7) 0.009(6) -0.001(6)
O2 0.071(8) 0.041(6) 0.055(9) -0.013(6) -0.004(7) -0.001(6)
O4 0.046(7) 0.059(7) 0.079(10) -0.018(7) 0.006(7) 0.006(6)
C16 0.035(9) 0.061(11) 0.046(12) 0.009(9) -0.007(8) -0.014(8)
C9 0.051(16) 0.15(3) 0.09(3) 0.000 0.000 0.027(18)
C2 0.053(10) 0.062(12) 0.036(11) -0.009(9) 0.005(9) 0.008(9)
C5 0.053(11) 0.082(14) 0.057(14) 0.019(12) -0.002(11) 0.018(10)
C10 0.062(12) 0.059(12) 0.050(13) -0.001(10) -0.007(10) -0.020(9)
C7 0.069(12) 0.042(9) 0.034(11) 0.007(8) -0.022(9) -0.003(8)
C33 0.037(9) 0.099(14) 0.083(16) 0.024(16) 0.016(15) 0.011(9)
C30 0.044(9) 0.076(12) 0.055(13) 0.005(11) 0.016(9) -0.009(9)
C6 0.036(9) 0.043(9) 0.065(13) -0.009(9) -0.002(9) -0.003(7)
C8 0.058(13) 0.053(11) 0.040(14) 0.000 0.000 0.002(10)
C29 0.068(12) 0.055(12) 0.054(14) 0.003(10) -0.009(11) 0.008(10)
C11 0.044(10) 0.067(12) 0.067(14) -0.016(11) -0.008(10) 0.000(8)
C3 0.059(11) 0.055(11) 0.058(14) 0.014(10) 0.007(10) 0.002(9)
C13 0.070(13) 0.069(14) 0.055(15) -0.020(12) -0.009(12) -0.007(11)
C21 0.059(11) 0.043(10) 0.084(17) -0.011(10) 0.023(11) -0.013(9)
C14 0.053(11) 0.044(10) 0.066(14) -0.004(10) -0.007(10) 0.008(8)
C23 0.085(13) 0.043(10) 0.039(11) 0.005(8) 0.010(10) 0.034(10)
C12 0.069(13) 0.041(10) 0.12(2) -0.005(12) 0.025(14) 0.012(10)
C18 0.046(9) 0.058(12) 0.051(13) 0.016(10) 0.001(9) 0.014(9)
C22 0.045(10) 0.081(14) 0.058(12) -0.009(11) -0.001(9) 0.001(9)
C15 0.054(10) 0.043(10) 0.049(12) -0.003(9) 0.005(10) 0.005(8)
C24 0.080(17) 0.049(13) 0.036(18) 0.000 0.000 0.026(13)
C20 0.076(12) 0.049(10) 0.044(12) 0.004(9) -0.006(11) 0.007(9)
C28 0.090(17) 0.081(16) 0.080(19) 0.029(15) 0.008(15) -0.031(14)
C34 0.065(12) 0.055(10) 0.09(2) 0.007(11) -0.006(12) 0.010(9)
C31 0.049(10) 0.077(14) 0.10(2) 0.041(13) 0.008(12) -0.003(9)
C4 0.056(11) 0.049(12) 0.071(16) 0.019(11) -0.015(10) -0.022(9)
C19 0.042(10) 0.065(14) 0.14(2) 0.034(15) -0.019(13) -0.003(9)
C17 0.047(11) 0.062(11) 0.065(13) -0.006(9) 0.005(10) -0.014(10)
O5 0.064(8) 0.107(11) 0.100(13) 0.049(10) -0.036(9) -0.008(9)
O6 0.055(8) 0.065(10) 0.061(11) -0.015(8) 0.006(8) 0.011(8)
C26 0.14(2) 0.064(17) 0.08(2) -0.019(15) -0.020(18) -0.004(17)
C32 0.086(16) 0.083(15) 0.10(2) 0.007(14) 0.026(15) -0.037(14)
C27 0.13(2) 0.08(2) 0.10(2) 0.021(17) -0.01(2) -0.029(18)
O7 0.18(2) 0.28(3) 0.51(6) 0.30(4) 0.13(4) 0.10(2)
C25 0.052(11) 0.073(14) 0.067(16) 0.008(12) -0.024(10) 0.018(11)

_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 O6 2.095(18) . ?
In1 O4 2.226(13) . ?
In1 O3 2.240(17) . ?
In1 N1 2.25(3) . ?
In1 O2 2.265(12) . ?
In1 N2 2.299(13) . ?
In1 O1 2.368(18) . ?
In1 C1 2.60(2) . ?
In1 C16 2.605(18) . ?
O1 C1 1.25(3) . ?
O3 C16 1.27(2) . ?
N1 C25 1.34(3) . ?
N1 C29 1.37(3) . ?
C1 O2 1.21(2) . ?
C1 C2 1.51(3) . ?
N2 C34 1.36(2) . ?
N2 C30 1.36(2) . ?
O4 C16 1.28(2) . ?
C16 C15 1.53(2) . ?
C9 C10 1.58(3) . ?
C9 C10 1.58(3) 2_675 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C4 1.44(2) . ?
C2 C3 1.44(2) . ?
C5 C7 1.38(2) . ?
C5 C3 1.41(2) . ?
C5 H5 0.9300 . ?
C10 C12 1.40(2) . ?
C10 C11 1.40(2) . ?
C7 C6 1.36(2) . ?
C7 C8 1.52(2) . ?
C33 C34 1.35(2) . ?
C33 C32 1.41(3) . ?
C33 H33 0.9300 . ?
C30 C31 1.40(2) . ?
C30 C29 1.47(2) . ?
C6 C4 1.37(2) . ?
C6 H6 0.9300 . ?
C8 C7 1.52(2) 2_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 C28 1.32(3) . ?
C11 C14 1.34(2) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C13 C15 1.28(2) . ?
C13 C12 1.32(3) . ?
C13 H13 0.9300 . ?
C21 C19 1.40(3) . ?
C21 C23 1.40(2) . ?
C21 H21 0.9300 . ?
C14 C15 1.35(2) . ?
C14 H14 0.9300 . ?
C23 C22 1.41(2) . ?
C23 C24 1.50(2) . ?
C12 H12 0.9300 . ?
C18 C19 1.30(2) . ?
C18 C20 1.44(2) . ?
C18 C17 1.47(3) . ?
C22 C20 1.33(2) . ?
C22 H22 0.9300 . ?
C24 C23 1.50(2) 2_575 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 H20 0.9300 . ?
C28 C27 1.41(3) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C31 C32 1.33(3) . ?
C31 H31 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C17 O5 1.24(2) . ?
C17 O6 1.28(2) . ?
C26 C27 1.26(3) . ?
C26 C25 1.49(3) . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
O7 H7A 0.9082 . ?
O7 H7B 0.9097 . ?
C25 H25 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
O6 In1 O4 109.9(6) . . ?
O6 In1 O3 92.1(5) . . ?
O4 In1 O3 58.7(5) . . ?
O6 In1 N1 160.3(6) . . ?
O4 In1 N1 87.3(7) . . ?
O3 In1 N1 88.7(10) . . ?
O6 In1 O2 99.9(5) . . ?
O4 In1 O2 80.9(4) . . ?
O3 In1 O2 139.5(5) . . ?
N1 In1 O2 92.1(7) . . ?
O6 In1 N2 89.1(5) . . ?
O4 In1 N2 136.8(5) . . ?
O3 In1 N2 83.0(5) . . ?
N1 In1 N2 71.5(6) . . ?
O2 In1 N2 135.2(4) . . ?
O6 In1 O1 88.4(7) . . ?
O4 In1 O1 136.2(4) . . ?
O3 In1 O1 163.5(4) . . ?
N1 In1 O1 85.4(5) . . ?
O2 In1 O1 56.3(4) . . ?
N2 In1 O1 80.4(5) . . ?
O6 In1 C1 95.1(6) . . ?
O4 In1 C1 108.2(6) . . ?
O3 In1 C1 166.7(6) . . ?
N1 In1 C1 88.3(7) . . ?
O2 In1 C1 27.8(5) . . ?
N2 In1 C1 108.3(7) . . ?
O1 In1 C1 28.6(6) . . ?
O6 In1 C16 101.1(5) . . ?
O4 In1 C16 29.5(4) . . ?
O3 In1 C16 29.3(5) . . ?
N1 In1 C16 89.1(8) . . ?
O2 In1 C16 110.3(5) . . ?
N2 In1 C16 110.8(5) . . ?
O1 In1 C16 165.1(5) . . ?
C1 In1 C16 137.7(6) . . ?
C1 O1 In1 86.2(13) . . ?
C16 O3 In1 91.5(11) . . ?
C25 N1 C29 117(2) . . ?
C25 N1 In1 121.3(18) . . ?
C29 N1 In1 121.5(16) . . ?
O2 C1 O1 126(2) . . ?
O2 C1 C2 120(2) . . ?
O1 C1 C2 114.0(19) . . ?
O2 C1 In1 60.4(11) . . ?
O1 C1 In1 65.2(12) . . ?
C2 C1 In1 178.7(16) . . ?
C34 N2 C30 120.3(15) . . ?
C34 N2 In1 124.1(11) . . ?
C30 N2 In1 115.4(11) . . ?
C1 O2 In1 91.8(13) . . ?
C16 O4 In1 91.9(9) . . ?
O3 C16 O4 117.8(16) . . ?
O3 C16 C15 120.9(16) . . ?
O4 C16 C15 121.3(14) . . ?
O3 C16 In1 59.3(10) . . ?
O4 C16 In1 58.7(9) . . ?
C15 C16 In1 175.3(13) . . ?
C10 C9 C10 113(3) . 2_675 ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 2_675 . ?
C10 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 2_675 . ?
H9A C9 H9B 107.8 . . ?
C4 C2 C3 116.8(18) . . ?
C4 C2 C1 124.7(18) . . ?
C3 C2 C1 118.4(19) . . ?
C7 C5 C3 123.7(17) . . ?
C7 C5 H5 118.1 . . ?
C3 C5 H5 118.1 . . ?
C12 C10 C11 117.1(18) . . ?
C12 C10 C9 122.4(16) . . ?
C11 C10 C9 120.1(15) . . ?
C6 C7 C5 119.6(16) . . ?
C6 C7 C8 120.8(13) . . ?
C5 C7 C8 119.6(15) . . ?
C34 C33 C32 116(2) . . ?
C34 C33 H33 122.2 . . ?
C32 C33 H33 122.2 . . ?
N2 C30 C31 117.9(17) . . ?
N2 C30 C29 119.7(16) . . ?
C31 C30 C29 122.3(18) . . ?
C7 C6 C4 119.9(16) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C7 C8 C7 111(2) . 2_665 ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 2_665 . ?
C7 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 2_665 . ?
H8A C8 H8B 108.0 . . ?
C28 C29 N1 126(2) . . ?
C28 C29 C30 122(2) . . ?
N1 C29 C30 111.7(19) . . ?
C14 C11 C10 117.8(17) . . ?
C14 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C5 C3 C2 116.8(17) . . ?
C5 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C15 C13 C12 121(2) . . ?
C15 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C19 C21 C23 127.9(17) . . ?
C19 C21 H21 116.0 . . ?
C23 C21 H21 116.0 . . ?
C11 C14 C15 121.4(18) . . ?
C11 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C21 C23 C22 112.3(17) . . ?
C21 C23 C24 122.4(15) . . ?
C22 C23 C24 124.9(17) . . ?
C13 C12 C10 120.8(19) . . ?
C13 C12 H12 119.6 . . ?
C10 C12 H12 119.6 . . ?
C19 C18 C20 122.8(18) . . ?
C19 C18 C17 119(2) . . ?
C20 C18 C17 117.6(17) . . ?
C20 C22 C23 122.5(18) . . ?
C20 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C13 C15 C14 121.6(19) . . ?
C13 C15 C16 118.3(18) . . ?
C14 C15 C16 120.1(16) . . ?
C23 C24 C23 111(2) 2_575 . ?
C23 C24 H24A 109.3 2_575 . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 2_575 . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C22 C20 C18 119.7(17) . . ?
C22 C20 H20 120.2 . . ?
C18 C20 H20 120.2 . . ?
C29 C28 C27 117(2) . . ?
C29 C28 H28 121.5 . . ?
C27 C28 H28 121.5 . . ?
C33 C34 N2 124(2) . . ?
C33 C34 H34 118.2 . . ?
N2 C34 H34 118.2 . . ?
C32 C31 C30 121(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C6 C4 C2 123.0(18) . . ?
C6 C4 H4 118.5 . . ?
C2 C4 H4 118.5 . . ?
C18 C19 C21 114(2) . . ?
C18 C19 H19 122.8 . . ?
C21 C19 H19 122.8 . . ?
O5 C17 O6 124(2) . . ?
O5 C17 C18 118.3(18) . . ?
O6 C17 C18 118.1(18) . . ?
C17 O6 In1 127.1(15) . . ?
C27 C26 C25 120(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C31 C32 C33 121.9(19) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C26 C27 C28 121(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
H7A O7 H7B 82.4 . . ?
N1 C25 C26 119(2) . . ?
N1 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        64.09
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.129

_database_code_depnum_ccdc_archive 'CCDC 944512'