# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010



data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Piskunov, Alexandr'
_publ_contact_author_email       pial@iomc.ras.ru

_publ_section_title              
;
Indium(III) complexes with
o-iminobenzoquinone in different redox states
;
loop_
_publ_author_name
A.V.Piskunov
I.N.Mescheryakova
G.K.Fukin
V.K.Cherkasov
G.A.Abakumov

# Attachment '- complex1.cif'

data_inapm
_database_code_depnum_ccdc_archive 'CCDC 770657'
#TrackingRef '- complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H53 I In N3 O'
_chemical_formula_weight         737.49

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.4572(2)
_cell_length_b                   21.0844(5)
_cell_length_c                   15.7584(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7190(4)
_cell_angle_gamma                90.00
_cell_volume                     3327.59(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    700
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 ?
_diffrn_reflns_number            31928
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7635
_reflns_number_gt                5728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0362P)^2^+0.1166P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7635
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 -0.237613(14) 0.202885(8) 0.092657(9) 0.01941(4) Uani 1 1 d . . .
I1 I -0.098618(16) 0.299526(8) 0.195607(10) 0.03088(4) Uani 1 1 d . . .
O1 O -0.18521(14) 0.12757(8) 0.18302(10) 0.0243(4) Uani 1 1 d . . .
N1 N -0.42734(17) 0.17449(9) 0.09548(11) 0.0201(4) Uani 1 1 d . . .
N2 N -0.09488(19) 0.15706(9) 0.02208(12) 0.0253(4) Uani 1 1 d . . .
N3 N -0.28092(18) 0.26135(10) -0.04112(12) 0.0261(5) Uani 1 1 d . . .
C1 C -0.2901(2) 0.10771(11) 0.20981(13) 0.0196(5) Uani 1 1 d . . .
C6 C -0.4192(2) 0.13192(10) 0.16518(13) 0.0177(4) Uani 1 1 d . . .
C5 C -0.5293(2) 0.11451(10) 0.19282(13) 0.0176(4) Uani 1 1 d . . .
H5A H -0.6147 0.1314 0.1631 0.021 Uiso 1 1 calc R . .
C4 C -0.5162(2) 0.07250(10) 0.26381(14) 0.0178(4) Uani 1 1 d . . .
C3 C -0.3911(2) 0.04771(10) 0.30447(13) 0.0185(5) Uani 1 1 d . . .
H3A H -0.3820 0.0185 0.3518 0.022 Uiso 1 1 calc R . .
C2 C -0.2767(2) 0.06364(10) 0.27909(14) 0.0181(5) Uani 1 1 d . . .
C11 C -0.6404(2) 0.05526(10) 0.29308(14) 0.0206(5) Uani 1 1 d . . .
C12 C -0.7167(2) 0.11564(12) 0.30266(16) 0.0299(6) Uani 1 1 d . . .
H8A H -0.7955 0.1043 0.3211 0.045 Uiso 1 1 calc R . .
H8B H -0.7447 0.1378 0.2457 0.045 Uiso 1 1 calc R . .
H8C H -0.6585 0.1434 0.3473 0.045 Uiso 1 1 calc R . .
C13 C -0.7309(2) 0.01166(13) 0.22245(17) 0.0358(6) Uani 1 1 d . . .
H9A H -0.8103 0.0003 0.2403 0.054 Uiso 1 1 calc R . .
H9B H -0.6818 -0.0269 0.2167 0.054 Uiso 1 1 calc R . .
H9C H -0.7580 0.0339 0.1654 0.054 Uiso 1 1 calc R . .
C14 C -0.6045(2) 0.02113(12) 0.38273(15) 0.0298(6) Uani 1 1 d . . .
H10A H -0.6863 0.0111 0.3984 0.045 Uiso 1 1 calc R . .
H10B H -0.5475 0.0486 0.4283 0.045 Uiso 1 1 calc R . .
H10C H -0.5565 -0.0182 0.3788 0.045 Uiso 1 1 calc R . .
C7 C -0.1397(2) 0.03436(11) 0.32726(14) 0.0205(5) Uani 1 1 d . . .
C8 C -0.1495(2) -0.01508(11) 0.39643(14) 0.0256(5) Uani 1 1 d . . .
H12A H -0.0606 -0.0324 0.4252 0.038 Uiso 1 1 calc R . .
H12B H -0.2092 -0.0494 0.3673 0.038 Uiso 1 1 calc R . .
H12C H -0.1850 0.0050 0.4410 0.038 Uiso 1 1 calc R . .
C9 C -0.0429(2) 0.08663(11) 0.37476(15) 0.0263(5) Uani 1 1 d . . .
H13A H 0.0438 0.0677 0.4051 0.039 Uiso 1 1 calc R . .
H13B H -0.0792 0.1078 0.4182 0.039 Uiso 1 1 calc R . .
H13C H -0.0317 0.1177 0.3312 0.039 Uiso 1 1 calc R . .
C10 C -0.0815(2) -0.00002(12) 0.26095(15) 0.0304(6) Uani 1 1 d . . .
H14A H 0.0053 -0.0183 0.2924 0.046 Uiso 1 1 calc R . .
H14B H -0.0703 0.0302 0.2164 0.046 Uiso 1 1 calc R . .
H14C H -0.1425 -0.0339 0.2317 0.046 Uiso 1 1 calc R . .
C15 C -0.5546(2) 0.19408(10) 0.03937(13) 0.0177(4) Uani 1 1 d . . .
C16 C -0.6232(2) 0.15586(10) -0.03251(13) 0.0192(5) Uani 1 1 d . . .
C17 C -0.7359(2) 0.18060(11) -0.09432(14) 0.0203(5) Uani 1 1 d . . .
H17A H -0.7822 0.1554 -0.1436 0.024 Uiso 1 1 calc R . .
C18 C -0.7818(2) 0.24140(10) -0.08520(14) 0.0213(5) Uani 1 1 d . . .
H18A H -0.8543 0.2589 -0.1301 0.026 Uiso 1 1 calc R . .
C19 C -0.7205(2) 0.27624(11) -0.00988(15) 0.0224(5) Uani 1 1 d . . .
H19A H -0.7549 0.3168 -0.0018 0.027 Uiso 1 1 calc R . .
C20 C -0.6091(2) 0.25267(10) 0.05426(14) 0.0198(5) Uani 1 1 d . . .
C21 C -0.5818(2) 0.08781(11) -0.04194(14) 0.0233(5) Uani 1 1 d . . .
H21A H -0.4970 0.0798 0.0059 0.028 Uiso 1 1 calc R . .
C22 C -0.5557(2) 0.07299(12) -0.13071(16) 0.0312(6) Uani 1 1 d . . .
H22A H -0.4882 0.1023 -0.1400 0.047 Uiso 1 1 calc R . .
H22B H -0.6387 0.0779 -0.1788 0.047 Uiso 1 1 calc R . .
H22C H -0.5234 0.0293 -0.1301 0.047 Uiso 1 1 calc R . .
C23 C -0.6872(2) 0.04208(11) -0.02744(16) 0.0290(6) Uani 1 1 d . . .
H23A H -0.7039 0.0515 0.0293 0.044 Uiso 1 1 calc R . .
H23B H -0.6550 -0.0016 -0.0268 0.044 Uiso 1 1 calc R . .
H23C H -0.7702 0.0470 -0.0755 0.044 Uiso 1 1 calc R . .
C24 C -0.5564(2) 0.28859(10) 0.14108(15) 0.0246(5) Uani 1 1 d . . .
H24A H -0.4754 0.2658 0.1776 0.030 Uiso 1 1 calc R . .
C25 C -0.6620(2) 0.28720(12) 0.19193(16) 0.0309(6) Uani 1 1 d . . .
H25A H -0.6284 0.3104 0.2479 0.046 Uiso 1 1 calc R . .
H25B H -0.6804 0.2431 0.2043 0.046 Uiso 1 1 calc R . .
H25C H -0.7443 0.3072 0.1560 0.046 Uiso 1 1 calc R . .
C26 C -0.5167(3) 0.35721(12) 0.13067(17) 0.0335(6) Uani 1 1 d . . .
H26A H -0.4494 0.3582 0.0984 0.050 Uiso 1 1 calc R . .
H26B H -0.4797 0.3763 0.1893 0.050 Uiso 1 1 calc R . .
H26C H -0.5956 0.3812 0.0976 0.050 Uiso 1 1 calc R . .
C27 C -0.1210(3) 0.08810(12) 0.00874(18) 0.0396(7) Uani 1 1 d . . .
H27A H -0.0593 0.0699 -0.0212 0.059 Uiso 1 1 calc R . .
H27B H -0.2131 0.0814 -0.0278 0.059 Uiso 1 1 calc R . .
H27C H -0.1077 0.0674 0.0663 0.059 Uiso 1 1 calc R . .
C28 C 0.0424(2) 0.16628(13) 0.08077(17) 0.0344(6) Uani 1 1 d . . .
H28A H 0.1064 0.1474 0.0533 0.052 Uiso 1 1 calc R . .
H28B H 0.0511 0.1457 0.1380 0.052 Uiso 1 1 calc R . .
H28C H 0.0606 0.2117 0.0900 0.052 Uiso 1 1 calc R . .
C29 C -0.1096(3) 0.18783(12) -0.06529(15) 0.0302(6) Uani 1 1 d . . .
H29A H -0.1762 0.1643 -0.1121 0.036 Uiso 1 1 calc R . .
H29B H -0.0232 0.1863 -0.0792 0.036 Uiso 1 1 calc R . .
C30 C -0.1537(2) 0.25610(11) -0.06449(15) 0.0256(5) Uani 1 1 d . . .
H30A H -0.0834 0.2804 -0.0211 0.031 Uiso 1 1 calc R . .
H30B H -0.1651 0.2750 -0.1237 0.031 Uiso 1 1 calc R . .
C31 C -0.3107(3) 0.32945(13) -0.03263(17) 0.0379(7) Uani 1 1 d . . .
H31A H -0.3273 0.3502 -0.0905 0.057 Uiso 1 1 calc R . .
H31B H -0.2344 0.3497 0.0099 0.057 Uiso 1 1 calc R . .
H31C H -0.3899 0.3335 -0.0117 0.057 Uiso 1 1 calc R . .
C32 C -0.3925(3) 0.23528(16) -0.11296(17) 0.0452(8) Uani 1 1 d . . .
H32A H -0.4055 0.2613 -0.1663 0.068 Uiso 1 1 calc R . .
H32B H -0.4743 0.2356 -0.0944 0.068 Uiso 1 1 calc R . .
H32C H -0.3716 0.1916 -0.1258 0.068 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 0.01521(7) 0.02870(8) 0.01419(7) 0.00520(6) 0.00400(5) -0.00168(6)
I1 0.03408(9) 0.03643(9) 0.02024(8) -0.00278(7) 0.00479(6) -0.00701(7)
O1 0.0152(7) 0.0370(9) 0.0223(8) 0.0122(7) 0.0081(6) 0.0002(6)
N1 0.0130(8) 0.0296(10) 0.0172(9) 0.0075(8) 0.0036(7) -0.0016(7)
N2 0.0284(10) 0.0273(10) 0.0215(10) 0.0040(8) 0.0093(8) -0.0021(8)
N3 0.0239(9) 0.0377(11) 0.0171(9) 0.0057(8) 0.0066(8) -0.0014(9)
C1 0.0155(9) 0.0289(11) 0.0161(10) -0.0016(9) 0.0072(8) 0.0003(9)
C6 0.0176(9) 0.0201(10) 0.0146(10) -0.0011(8) 0.0035(8) -0.0009(8)
C5 0.0160(9) 0.0223(10) 0.0146(10) -0.0010(8) 0.0043(8) 0.0004(8)
C4 0.0185(10) 0.0190(10) 0.0174(10) -0.0028(8) 0.0074(8) -0.0007(8)
C3 0.0200(10) 0.0232(11) 0.0125(10) 0.0010(8) 0.0048(8) 0.0003(8)
C2 0.0157(9) 0.0225(11) 0.0158(10) 0.0018(8) 0.0039(8) 0.0011(8)
C11 0.0192(10) 0.0237(11) 0.0215(11) 0.0028(9) 0.0101(9) 0.0000(9)
C12 0.0268(11) 0.0347(13) 0.0347(13) 0.0107(11) 0.0193(10) 0.0105(10)
C13 0.0265(12) 0.0489(16) 0.0347(14) -0.0043(12) 0.0132(10) -0.0141(11)
C14 0.0276(11) 0.0367(14) 0.0316(13) 0.0127(11) 0.0189(10) 0.0066(10)
C7 0.0177(10) 0.0272(11) 0.0173(10) 0.0048(9) 0.0062(8) 0.0035(9)
C8 0.0208(11) 0.0304(12) 0.0247(12) 0.0099(10) 0.0051(9) 0.0039(9)
C9 0.0202(11) 0.0331(13) 0.0242(12) 0.0066(10) 0.0042(9) 0.0010(9)
C10 0.0265(11) 0.0405(14) 0.0258(12) 0.0056(11) 0.0098(10) 0.0121(11)
C15 0.0167(9) 0.0224(11) 0.0146(10) 0.0039(8) 0.0057(8) 0.0007(8)
C16 0.0198(10) 0.0236(11) 0.0155(10) 0.0011(9) 0.0073(8) 0.0001(9)
C17 0.0188(10) 0.0268(11) 0.0154(10) 0.0012(9) 0.0048(8) -0.0012(9)
C18 0.0172(10) 0.0264(12) 0.0187(11) 0.0049(9) 0.0023(8) -0.0015(9)
C19 0.0243(11) 0.0205(10) 0.0227(11) 0.0036(9) 0.0075(9) 0.0019(9)
C20 0.0203(10) 0.0203(11) 0.0192(11) 0.0015(9) 0.0061(8) -0.0034(8)
C21 0.0242(11) 0.0273(12) 0.0177(11) -0.0022(9) 0.0050(9) 0.0026(9)
C22 0.0372(13) 0.0302(13) 0.0302(13) -0.0059(10) 0.0161(11) -0.0013(11)
C23 0.0379(13) 0.0193(11) 0.0318(13) 0.0000(10) 0.0131(11) 0.0006(10)
C24 0.0271(11) 0.0242(12) 0.0194(11) -0.0013(9) 0.0017(9) 0.0004(9)
C25 0.0383(13) 0.0339(14) 0.0227(12) -0.0037(10) 0.0126(10) -0.0071(11)
C26 0.0411(14) 0.0305(13) 0.0336(14) -0.0081(11) 0.0183(11) -0.0109(11)
C27 0.0608(17) 0.0297(14) 0.0360(14) 0.0009(11) 0.0264(13) -0.0055(13)
C28 0.0232(12) 0.0476(16) 0.0335(14) 0.0071(12) 0.0100(10) 0.0056(11)
C29 0.0356(13) 0.0388(14) 0.0192(11) 0.0037(10) 0.0129(10) -0.0045(11)
C30 0.0238(11) 0.0350(13) 0.0186(11) 0.0048(10) 0.0072(9) -0.0059(10)
C31 0.0431(14) 0.0439(16) 0.0309(14) 0.0182(12) 0.0171(11) 0.0149(12)
C32 0.0303(13) 0.080(2) 0.0208(13) 0.0127(14) 0.0008(11) -0.0150(14)

_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 N1 2.0851(17) . ?
In1 O1 2.0978(15) . ?
In1 N2 2.314(2) . ?
In1 N3 2.3704(18) . ?
In1 I1 2.7459(2) . ?
O1 C1 1.351(2) . ?
N1 C6 1.402(3) . ?
N1 C15 1.430(2) . ?
N2 C28 1.480(3) . ?
N2 C27 1.483(3) . ?
N2 C29 1.490(3) . ?
N3 C32 1.478(3) . ?
N3 C31 1.483(3) . ?
N3 C30 1.484(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.425(3) . ?
C6 C5 1.393(3) . ?
C5 C4 1.402(3) . ?
C4 C3 1.383(3) . ?
C4 C11 1.542(3) . ?
C3 C2 1.407(3) . ?
C2 C7 1.544(3) . ?
C11 C12 1.532(3) . ?
C11 C14 1.533(3) . ?
C11 C13 1.540(3) . ?
C7 C8 1.533(3) . ?
C7 C10 1.534(3) . ?
C7 C9 1.537(3) . ?
C15 C16 1.407(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.518(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.396(3) . ?
C20 C24 1.522(3) . ?
C21 C23 1.530(3) . ?
C21 C22 1.533(3) . ?
C24 C26 1.527(3) . ?
C24 C25 1.540(3) . ?
C29 C30 1.513(3) . ?

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
N1 In1 O1 80.36(6) . . ?
N1 In1 N2 129.77(7) . . ?
O1 In1 N2 86.07(6) . . ?
N1 In1 N3 103.22(7) . . ?
O1 In1 N3 160.57(7) . . ?
N2 In1 N3 76.96(7) . . ?
N1 In1 I1 123.07(5) . . ?
O1 In1 I1 99.80(4) . . ?
N2 In1 I1 106.79(5) . . ?
N3 In1 I1 94.17(5) . . ?
C1 O1 In1 111.70(12) . . ?
C6 N1 C15 120.37(17) . . ?
C6 N1 In1 110.89(13) . . ?
C15 N1 In1 128.72(14) . . ?
C28 N2 C27 108.8(2) . . ?
C28 N2 C29 110.12(19) . . ?
C27 N2 C29 109.28(18) . . ?
C28 N2 In1 106.78(14) . . ?
C27 N2 In1 111.09(15) . . ?
C29 N2 In1 110.69(14) . . ?
C32 N3 C31 106.8(2) . . ?
C32 N3 C30 110.41(19) . . ?
C31 N3 C30 108.71(19) . . ?
C32 N3 In1 113.25(16) . . ?
C31 N3 In1 114.49(14) . . ?
C30 N3 In1 103.09(13) . . ?
O1 C1 C2 122.50(18) . . ?
O1 C1 C6 118.28(19) . . ?
C2 C1 C6 119.22(19) . . ?
C5 C6 N1 122.97(18) . . ?
C5 C6 C1 120.13(19) . . ?
N1 C6 C1 116.87(18) . . ?
C6 C5 C4 121.09(19) . . ?
C3 C4 C5 118.06(19) . . ?
C3 C4 C11 122.57(19) . . ?
C5 C4 C11 119.36(18) . . ?
C4 C3 C2 123.1(2) . . ?
C3 C2 C1 118.28(18) . . ?
C3 C2 C7 120.62(18) . . ?
C1 C2 C7 121.09(18) . . ?
C12 C11 C14 107.21(18) . . ?
C12 C11 C13 109.76(19) . . ?
C14 C11 C13 108.82(19) . . ?
C12 C11 C4 109.93(18) . . ?
C14 C11 C4 112.46(17) . . ?
C13 C11 C4 108.64(18) . . ?
C8 C7 C10 106.48(19) . . ?
C8 C7 C9 108.10(18) . . ?
C10 C7 C9 109.64(19) . . ?
C8 C7 C2 112.28(17) . . ?
C10 C7 C2 110.34(17) . . ?
C9 C7 C2 109.90(18) . . ?
C16 C15 C20 119.95(18) . . ?
C16 C15 N1 120.05(19) . . ?
C20 C15 N1 119.97(18) . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 C21 119.47(19) . . ?
C15 C16 C21 121.75(18) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 119.28(19) . . ?
C18 C19 C20 121.0(2) . . ?
C19 C20 C15 119.0(2) . . ?
C19 C20 C24 119.0(2) . . ?
C15 C20 C24 121.81(18) . . ?
C16 C21 C23 110.07(18) . . ?
C16 C21 C22 114.37(19) . . ?
C23 C21 C22 109.45(19) . . ?
C20 C24 C26 114.48(19) . . ?
C20 C24 C25 109.26(18) . . ?
C26 C24 C25 109.35(19) . . ?
N2 C29 C30 110.94(19) . . ?
N3 C30 C29 111.75(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 In1 O1 C1 -11.57(14) . . . . ?
N2 In1 O1 C1 -143.03(14) . . . . ?
N3 In1 O1 C1 -114.0(2) . . . . ?
I1 In1 O1 C1 110.59(13) . . . . ?
O1 In1 N1 C6 11.70(14) . . . . ?
N2 In1 N1 C6 88.30(15) . . . . ?
N3 In1 N1 C6 172.21(14) . . . . ?
I1 In1 N1 C6 -83.77(15) . . . . ?
O1 In1 N1 C15 -170.15(19) . . . . ?
N2 In1 N1 C15 -93.56(19) . . . . ?
N3 In1 N1 C15 -9.6(2) . . . . ?
I1 In1 N1 C15 94.37(18) . . . . ?
N1 In1 N2 C28 -144.30(14) . . . . ?
O1 In1 N2 C28 -70.29(15) . . . . ?
N3 In1 N2 C28 119.23(16) . . . . ?
I1 In1 N2 C28 28.76(15) . . . . ?
N1 In1 N2 C27 -25.75(18) . . . . ?
O1 In1 N2 C27 48.25(15) . . . . ?
N3 In1 N2 C27 -122.22(16) . . . . ?
I1 In1 N2 C27 147.31(14) . . . . ?
N1 In1 N2 C29 95.84(16) . . . . ?
O1 In1 N2 C29 169.84(15) . . . . ?
N3 In1 N2 C29 -0.63(14) . . . . ?
I1 In1 N2 C29 -91.10(14) . . . . ?
N1 In1 N3 C32 -35.65(19) . . . . ?
O1 In1 N3 C32 62.9(3) . . . . ?
N2 In1 N3 C32 92.67(18) . . . . ?
I1 In1 N3 C32 -161.05(17) . . . . ?
N1 In1 N3 C31 87.14(16) . . . . ?
O1 In1 N3 C31 -174.30(17) . . . . ?
N2 In1 N3 C31 -144.53(16) . . . . ?
I1 In1 N3 C31 -38.25(15) . . . . ?
N1 In1 N3 C30 -154.96(14) . . . . ?
O1 In1 N3 C30 -56.4(2) . . . . ?
N2 In1 N3 C30 -26.64(13) . . . . ?
I1 In1 N3 C30 79.64(13) . . . . ?
In1 O1 C1 C2 -171.26(17) . . . . ?
In1 O1 C1 C6 9.5(2) . . . . ?
C15 N1 C6 C5 -10.6(3) . . . . ?
In1 N1 C6 C5 167.73(16) . . . . ?
C15 N1 C6 C1 171.20(19) . . . . ?
In1 N1 C6 C1 -10.5(2) . . . . ?
O1 C1 C6 C5 -177.61(19) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
O1 C1 C6 N1 0.6(3) . . . . ?
C2 C1 C6 N1 -178.59(19) . . . . ?
N1 C6 C5 C4 -178.99(19) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C6 C5 C4 C3 -1.4(3) . . . . ?
C6 C5 C4 C11 179.12(19) . . . . ?
C5 C4 C3 C2 1.3(3) . . . . ?
C11 C4 C3 C2 -179.2(2) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C4 C3 C2 C7 179.9(2) . . . . ?
O1 C1 C2 C3 177.61(19) . . . . ?
C6 C1 C2 C3 -3.2(3) . . . . ?
O1 C1 C2 C7 -1.3(3) . . . . ?
C6 C1 C2 C7 177.89(19) . . . . ?
C3 C4 C11 C12 132.4(2) . . . . ?
C5 C4 C11 C12 -48.1(3) . . . . ?
C3 C4 C11 C14 13.1(3) . . . . ?
C5 C4 C11 C14 -167.45(19) . . . . ?
C3 C4 C11 C13 -107.5(2) . . . . ?
C5 C4 C11 C13 72.0(2) . . . . ?
C3 C2 C7 C8 4.4(3) . . . . ?
C1 C2 C7 C8 -176.7(2) . . . . ?
C3 C2 C7 C10 123.0(2) . . . . ?
C1 C2 C7 C10 -58.1(3) . . . . ?
C3 C2 C7 C9 -115.9(2) . . . . ?
C1 C2 C7 C9 63.0(3) . . . . ?
C6 N1 C15 C16 -83.3(3) . . . . ?
In1 N1 C15 C16 98.7(2) . . . . ?
C6 N1 C15 C20 98.8(2) . . . . ?
In1 N1 C15 C20 -79.1(2) . . . . ?
C20 C15 C16 C17 8.1(3) . . . . ?
N1 C15 C16 C17 -169.75(19) . . . . ?
C20 C15 C16 C21 -168.9(2) . . . . ?
N1 C15 C16 C21 13.2(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C21 C16 C17 C18 176.2(2) . . . . ?
C16 C17 C18 C19 -5.0(3) . . . . ?
C17 C18 C19 C20 3.7(3) . . . . ?
C18 C19 C20 C15 3.4(3) . . . . ?
C18 C19 C20 C24 -172.1(2) . . . . ?
C16 C15 C20 C19 -9.3(3) . . . . ?
N1 C15 C20 C19 168.50(19) . . . . ?
C16 C15 C20 C24 166.1(2) . . . . ?
N1 C15 C20 C24 -16.1(3) . . . . ?
C17 C16 C21 C23 -66.3(3) . . . . ?
C15 C16 C21 C23 110.7(2) . . . . ?
C17 C16 C21 C22 57.4(3) . . . . ?
C15 C16 C21 C22 -125.6(2) . . . . ?
C19 C20 C24 C26 -58.1(3) . . . . ?
C15 C20 C24 C26 126.4(2) . . . . ?
C19 C20 C24 C25 64.9(3) . . . . ?
C15 C20 C24 C25 -110.5(2) . . . . ?
C28 N2 C29 C30 -89.4(2) . . . . ?
C27 N2 C29 C30 151.1(2) . . . . ?
In1 N2 C29 C30 28.5(2) . . . . ?
C32 N3 C30 C29 -68.9(2) . . . . ?
C31 N3 C30 C29 174.28(18) . . . . ?
In1 N3 C30 C29 52.40(19) . . . . ?
N2 C29 C30 N3 -57.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.087

_publ_section_references         
;
Bruker (2003) SAINTPlus Data Reduction and Correction Program v. 6.45a, Bruker
AXS, Madison, Wisconsin, USA.

Bruker (2005) SMART. Bruker Molecular Analysis Research Tool,
v. 5.632 Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;

# Attachment '- complex2.cif'

data_innom
_database_code_depnum_ccdc_archive 'CCDC 770658'
#TrackingRef '- complex2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H84 In2 N2 O2'
_chemical_formula_weight         1046.89

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3746(3)
_cell_length_b                   11.6291(3)
_cell_length_c                   21.8535(6)
_cell_angle_alpha                85.005(1)
_cell_angle_beta                 82.521(1)
_cell_angle_gamma                68.264(1)
_cell_volume                     2659.96(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23016
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10386
_reflns_number_gt                9271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0374P)^2^+0.7574P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10386
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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 0.099362(8) 0.503797(9) 0.292724(4) 0.01626(3) Uani 1 1 d . . .
In2 In -0.079698(8) 0.482524(9) 0.192868(4) 0.01586(3) Uani 1 1 d . . .
O1 O -0.09998(8) 0.53330(9) 0.28906(4) 0.0171(2) Uani 1 1 d . . .
O2 O 0.11917(9) 0.45730(9) 0.19625(4) 0.0171(2) Uani 1 1 d . . .
N1 N 0.08917(10) 0.33946(11) 0.33343(6) 0.0180(3) Uani 1 1 d . . .
N2 N -0.07248(10) 0.64612(11) 0.14950(5) 0.0167(3) Uani 1 1 d . . .
C1 C -0.13642(13) 0.45318(13) 0.33213(6) 0.0167(3) Uani 1 1 d . . .
C2 C -0.26360(13) 0.47402(13) 0.35224(6) 0.0178(3) Uani 1 1 d . . .
C3 C -0.28916(13) 0.38277(13) 0.39207(7) 0.0196(3) Uani 1 1 d . . .
H3A H -0.3754 0.3936 0.4053 0.023 Uiso 1 1 calc R . .
C4 C -0.19408(13) 0.27723(13) 0.41309(7) 0.0194(3) Uani 1 1 d . . .
C5 C -0.06697(13) 0.26308(13) 0.39505(6) 0.0185(3) Uani 1 1 d . . .
H5A H -0.0010 0.1937 0.4108 0.022 Uiso 1 1 calc R . .
C6 C -0.03556(12) 0.34939(13) 0.35429(6) 0.0166(3) Uani 1 1 d . . .
C7 C -0.37183(13) 0.59482(14) 0.33528(7) 0.0204(3) Uani 1 1 d . . .
C8 C -0.37101(14) 0.62584(14) 0.26517(7) 0.0241(4) Uani 1 1 d . . .
H8A H -0.2974 0.6490 0.2502 0.036 Uiso 1 1 calc R . .
H8B H -0.4495 0.6951 0.2570 0.036 Uiso 1 1 calc R . .
H8C H -0.3656 0.5532 0.2437 0.036 Uiso 1 1 calc R . .
C9 C -0.50354(14) 0.58980(16) 0.35818(8) 0.0310(4) Uani 1 1 d . . .
H9A H -0.5107 0.5766 0.4032 0.046 Uiso 1 1 calc R . .
H9B H -0.5141 0.5215 0.3391 0.046 Uiso 1 1 calc R . .
H9C H -0.5698 0.6682 0.3468 0.046 Uiso 1 1 calc R . .
C10 C -0.35819(14) 0.70036(14) 0.36751(7) 0.0255(4) Uani 1 1 d . . .
H10A H -0.3637 0.6832 0.4123 0.038 Uiso 1 1 calc R . .
H10B H -0.4265 0.7784 0.3578 0.038 Uiso 1 1 calc R . .
H10C H -0.2756 0.7070 0.3531 0.038 Uiso 1 1 calc R . .
C11 C -0.22445(14) 0.17624(14) 0.45472(7) 0.0235(3) Uani 1 1 d . . .
C12 C -0.36714(16) 0.20414(18) 0.46838(10) 0.0422(5) Uani 1 1 d . . .
H12A H -0.4040 0.2101 0.4296 0.063 Uiso 1 1 calc R . .
H12B H -0.4077 0.2828 0.4891 0.063 Uiso 1 1 calc R . .
H12C H -0.3813 0.1374 0.4952 0.063 Uiso 1 1 calc R . .
C13 C -0.17006(17) 0.16385(18) 0.51680(8) 0.0376(4) Uani 1 1 d . . .
H13A H -0.2097 0.2424 0.5377 0.056 Uiso 1 1 calc R . .
H13B H -0.0778 0.1433 0.5095 0.056 Uiso 1 1 calc R . .
H13C H -0.1879 0.0980 0.5428 0.056 Uiso 1 1 calc R . .
C14 C -0.16317(18) 0.05139(16) 0.42316(9) 0.0383(5) Uani 1 1 d . . .
H14A H -0.1970 0.0583 0.3834 0.058 Uiso 1 1 calc R . .
H14B H -0.1828 -0.0130 0.4497 0.058 Uiso 1 1 calc R . .
H14C H -0.0707 0.0294 0.4163 0.058 Uiso 1 1 calc R . .
C15 C 0.19260(12) 0.24085(13) 0.35792(7) 0.0194(3) Uani 1 1 d . . .
C16 C 0.23732(13) 0.25372(14) 0.41289(7) 0.0214(3) Uani 1 1 d . . .
C17 C 0.34119(14) 0.15762(15) 0.43434(7) 0.0267(4) Uani 1 1 d . . .
H17A H 0.3720 0.1663 0.4714 0.032 Uiso 1 1 calc R . .
C18 C 0.40003(14) 0.05000(15) 0.40259(8) 0.0293(4) Uani 1 1 d . . .
H18A H 0.4707 -0.0150 0.4177 0.035 Uiso 1 1 calc R . .
C19 C 0.35550(14) 0.03738(14) 0.34857(8) 0.0274(4) Uani 1 1 d . . .
H19A H 0.3957 -0.0373 0.3272 0.033 Uiso 1 1 calc R . .
C20 C 0.25304(13) 0.13154(14) 0.32482(7) 0.0219(3) Uani 1 1 d . . .
C21 C 0.17507(15) 0.36951(15) 0.45004(7) 0.0269(4) Uani 1 1 d . . .
H21A H 0.1018 0.4268 0.4284 0.032 Uiso 1 1 calc R . .
C22 C 0.26608(17) 0.43728(16) 0.45365(9) 0.0374(4) Uani 1 1 d . . .
H22A H 0.2931 0.4625 0.4119 0.056 Uiso 1 1 calc R . .
H22B H 0.3408 0.3820 0.4732 0.056 Uiso 1 1 calc R . .
H22C H 0.2227 0.5108 0.4782 0.056 Uiso 1 1 calc R . .
C23 C 0.12188(16) 0.33816(18) 0.51485(8) 0.0362(4) Uani 1 1 d . . .
H23A H 0.0539 0.3071 0.5115 0.054 Uiso 1 1 calc R . .
H23B H 0.0877 0.4128 0.5390 0.054 Uiso 1 1 calc R . .
H23C H 0.1901 0.2745 0.5355 0.054 Uiso 1 1 calc R . .
C24 C 0.20823(14) 0.11561(14) 0.26447(8) 0.0269(4) Uani 1 1 d . . .
H24A H 0.1603 0.2000 0.2469 0.032 Uiso 1 1 calc R . .
C25 C 0.11861(17) 0.0445(2) 0.27523(10) 0.0452(5) Uani 1 1 d . . .
H25A H 0.0446 0.0890 0.3037 0.068 Uiso 1 1 calc R . .
H25B H 0.1631 -0.0382 0.2932 0.068 Uiso 1 1 calc R . .
H25C H 0.0904 0.0368 0.2358 0.068 Uiso 1 1 calc R . .
C26 C 0.31914(16) 0.05019(17) 0.21648(8) 0.0347(4) Uani 1 1 d . . .
H26A H 0.2875 0.0575 0.1762 0.052 Uiso 1 1 calc R . .
H26B H 0.3577 -0.0376 0.2291 0.052 Uiso 1 1 calc R . .
H26C H 0.3831 0.0888 0.2136 0.052 Uiso 1 1 calc R . .
C27 C 0.14561(14) 0.66255(14) 0.30273(7) 0.0251(4) Uani 1 1 d . . .
H27A H 0.2327 0.6353 0.3153 0.030 Uiso 1 1 calc R . .
H27B H 0.1447 0.7086 0.2624 0.030 Uiso 1 1 calc R . .
C28 C 0.05248(19) 0.74821(17) 0.35049(8) 0.0390(5) Uani 1 1 d . . .
H28A H 0.0724 0.8231 0.3513 0.058 Uiso 1 1 calc R . .
H28B H 0.0595 0.7056 0.3913 0.058 Uiso 1 1 calc R . .
H28C H -0.0344 0.7711 0.3396 0.058 Uiso 1 1 calc R . .
C29 C 0.15320(13) 0.54091(13) 0.15502(6) 0.0164(3) Uani 1 1 d . . .
C30 C 0.27985(13) 0.52806(13) 0.13831(6) 0.0183(3) Uani 1 1 d . . .
C31 C 0.30257(13) 0.62218(13) 0.09965(7) 0.0196(3) Uani 1 1 d . . .
H31A H 0.3881 0.6169 0.0891 0.023 Uiso 1 1 calc R . .
C32 C 0.20574(13) 0.72299(13) 0.07605(7) 0.0188(3) Uani 1 1 d . . .
C33 C 0.08040(13) 0.72919(13) 0.09070(7) 0.0182(3) Uani 1 1 d . . .
H33A H 0.0136 0.7946 0.0731 0.022 Uiso 1 1 calc R . .
C34 C 0.05161(12) 0.64081(13) 0.13086(6) 0.0160(3) Uani 1 1 d . . .
C35 C 0.39250(13) 0.41275(14) 0.15735(7) 0.0212(3) Uani 1 1 d . . .
C36 C 0.39024(14) 0.38671(16) 0.22771(7) 0.0274(4) Uani 1 1 d . . .
H36A H 0.3192 0.3597 0.2428 0.041 Uiso 1 1 calc R . .
H36B H 0.3796 0.4624 0.2480 0.041 Uiso 1 1 calc R . .
H36C H 0.4705 0.3214 0.2371 0.041 Uiso 1 1 calc R . .
C37 C 0.52102(14) 0.42452(16) 0.13450(8) 0.0300(4) Uani 1 1 d . . .
H37A H 0.5267 0.4403 0.0896 0.045 Uiso 1 1 calc R . .
H37B H 0.5901 0.3474 0.1448 0.045 Uiso 1 1 calc R . .
H37C H 0.5284 0.4934 0.1545 0.045 Uiso 1 1 calc R . .
C38 C 0.38785(14) 0.29972(14) 0.12742(7) 0.0262(4) Uani 1 1 d . . .
H38A H 0.3964 0.3121 0.0824 0.039 Uiso 1 1 calc R . .
H38B H 0.3064 0.2900 0.1412 0.039 Uiso 1 1 calc R . .
H38C H 0.4578 0.2251 0.1396 0.039 Uiso 1 1 calc R . .
C39 C 0.23250(14) 0.82607(14) 0.03494(7) 0.0236(3) Uani 1 1 d . . .
C40 C 0.37350(15) 0.80693(17) 0.02614(9) 0.0363(4) Uani 1 1 d . . .
H40A H 0.4027 0.8076 0.0663 0.055 Uiso 1 1 calc R . .
H40B H 0.3864 0.8738 -0.0010 0.055 Uiso 1 1 calc R . .
H40C H 0.4220 0.7271 0.0075 0.055 Uiso 1 1 calc R . .
C41 C 0.18976(17) 0.82849(18) -0.02911(8) 0.0379(4) Uani 1 1 d . . .
H41A H 0.2369 0.7485 -0.0479 0.057 Uiso 1 1 calc R . .
H41B H 0.2067 0.8945 -0.0554 0.057 Uiso 1 1 calc R . .
H41C H 0.0984 0.8439 -0.0249 0.057 Uiso 1 1 calc R . .
C42 C 0.16006(18) 0.95122(16) 0.06458(10) 0.0420(5) Uani 1 1 d . . .
H42A H 0.1897 0.9499 0.1049 0.063 Uiso 1 1 calc R . .
H42B H 0.0687 0.9664 0.0700 0.063 Uiso 1 1 calc R . .
H42C H 0.1755 1.0173 0.0378 0.063 Uiso 1 1 calc R . .
C43 C -0.17769(12) 0.74600(13) 0.12678(7) 0.0171(3) Uani 1 1 d . . .
C44 C -0.21923(13) 0.73980(13) 0.06980(7) 0.0190(3) Uani 1 1 d . . .
C45 C -0.32935(13) 0.83317(14) 0.05176(7) 0.0232(3) Uani 1 1 d . . .
H45A H -0.3591 0.8280 0.0138 0.028 Uiso 1 1 calc R . .
C46 C -0.39560(14) 0.93295(14) 0.08830(8) 0.0259(4) Uani 1 1 d . . .
H46A H -0.4713 0.9951 0.0759 0.031 Uiso 1 1 calc R . .
C47 C -0.35103(14) 0.94185(14) 0.14294(7) 0.0244(4) Uani 1 1 d . . .
H47A H -0.3952 1.0123 0.1670 0.029 Uiso 1 1 calc R . .
C48 C -0.24277(13) 0.85000(13) 0.16358(7) 0.0197(3) Uani 1 1 d . . .
C49 C -0.14952(14) 0.63198(14) 0.02774(7) 0.0219(3) Uani 1 1 d . . .
H49A H -0.0683 0.5805 0.0452 0.026 Uiso 1 1 calc R . .
C50 C -0.11496(15) 0.67848(15) -0.03765(7) 0.0276(4) Uani 1 1 d . . .
H50A H -0.0559 0.7214 -0.0359 0.041 Uiso 1 1 calc R . .
H50B H -0.1924 0.7358 -0.0544 0.041 Uiso 1 1 calc R . .
H50C H -0.0746 0.6079 -0.0644 0.041 Uiso 1 1 calc R . .
C51 C -0.22722(15) 0.54953(15) 0.02622(8) 0.0296(4) Uani 1 1 d . . .
H51A H -0.2413 0.5154 0.0679 0.044 Uiso 1 1 calc R . .
H51B H -0.1807 0.4816 -0.0015 0.044 Uiso 1 1 calc R . .
H51C H -0.3094 0.5988 0.0112 0.044 Uiso 1 1 calc R . .
C52 C -0.19556(14) 0.86398(14) 0.22366(7) 0.0231(3) Uani 1 1 d . . .
H52A H -0.1580 0.7796 0.2436 0.028 Uiso 1 1 calc R . .
C53 C -0.09103(15) 0.91886(15) 0.21065(8) 0.0293(4) Uani 1 1 d . . .
H53A H -0.0159 0.8598 0.1881 0.044 Uiso 1 1 calc R . .
H53B H -0.0683 0.9356 0.2498 0.044 Uiso 1 1 calc R . .
H53C H -0.1220 0.9963 0.1858 0.044 Uiso 1 1 calc R . .
C54 C -0.30240(16) 0.94444(16) 0.26945(8) 0.0315(4) Uani 1 1 d . . .
H54A H -0.3745 0.9164 0.2736 0.047 Uiso 1 1 calc R . .
H54B H -0.3300 1.0311 0.2542 0.047 Uiso 1 1 calc R . .
H54C H -0.2709 0.9371 0.3098 0.047 Uiso 1 1 calc R . .
C55 C -0.12490(15) 0.32368(14) 0.17887(7) 0.0256(4) Uani 1 1 d . . .
H55A H -0.1734 0.3429 0.1425 0.031 Uiso 1 1 calc R . .
H55B H -0.0439 0.2544 0.1681 0.031 Uiso 1 1 calc R . .
C56 C -0.19974(16) 0.27759(15) 0.23128(8) 0.0303(4) Uani 1 1 d . . .
H56A H -0.2141 0.2057 0.2183 0.045 Uiso 1 1 calc R . .
H56B H -0.2818 0.3437 0.2420 0.045 Uiso 1 1 calc R . .
H56C H -0.1516 0.2536 0.2674 0.045 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 0.01328(4) 0.01675(5) 0.01845(5) 0.00020(4) -0.00165(4) -0.00532(4)
In2 0.01360(4) 0.01553(5) 0.01819(5) 0.00023(4) -0.00175(4) -0.00519(4)
O1 0.0134(4) 0.0174(5) 0.0190(5) 0.0010(4) -0.0010(4) -0.0045(4)
O2 0.0139(4) 0.0186(5) 0.0178(5) 0.0011(4) -0.0015(4) -0.0052(4)
N1 0.0119(5) 0.0165(6) 0.0236(6) 0.0023(5) -0.0010(5) -0.0039(4)
N2 0.0116(5) 0.0167(6) 0.0205(6) 0.0009(5) -0.0002(4) -0.0045(4)
C1 0.0168(6) 0.0155(6) 0.0175(6) -0.0001(5) -0.0018(5) -0.0056(5)
C2 0.0149(6) 0.0178(6) 0.0191(6) -0.0025(5) -0.0021(5) -0.0037(5)
C3 0.0128(6) 0.0222(7) 0.0218(7) -0.0012(6) -0.0008(5) -0.0046(5)
C4 0.0172(6) 0.0207(7) 0.0205(7) 0.0003(5) -0.0029(5) -0.0069(5)
C5 0.0152(6) 0.0168(6) 0.0216(7) 0.0015(5) -0.0038(5) -0.0037(5)
C6 0.0133(6) 0.0188(6) 0.0170(6) -0.0017(5) -0.0013(5) -0.0049(5)
C7 0.0138(6) 0.0210(7) 0.0221(7) 0.0013(6) -0.0020(5) -0.0019(5)
C8 0.0202(7) 0.0230(7) 0.0248(7) 0.0011(6) -0.0055(6) -0.0023(6)
C9 0.0137(7) 0.0309(9) 0.0413(9) 0.0063(7) -0.0022(6) -0.0019(6)
C10 0.0235(7) 0.0205(7) 0.0273(8) -0.0032(6) -0.0037(6) -0.0011(6)
C11 0.0193(6) 0.0235(7) 0.0275(8) 0.0059(6) -0.0021(6) -0.0094(6)
C12 0.0229(8) 0.0455(10) 0.0551(12) 0.0220(9) -0.0033(8) -0.0144(7)
C13 0.0381(9) 0.0470(10) 0.0305(9) 0.0128(8) -0.0078(7) -0.0206(8)
C14 0.0436(9) 0.0279(8) 0.0453(10) 0.0012(8) 0.0001(8) -0.0172(7)
C15 0.0114(6) 0.0190(7) 0.0251(7) 0.0045(6) 0.0015(5) -0.0048(5)
C16 0.0144(6) 0.0232(7) 0.0244(7) 0.0021(6) 0.0009(6) -0.0061(6)
C17 0.0190(7) 0.0324(8) 0.0269(8) 0.0069(6) -0.0056(6) -0.0081(6)
C18 0.0168(7) 0.0251(8) 0.0376(9) 0.0090(7) -0.0040(6) 0.0002(6)
C19 0.0199(7) 0.0187(7) 0.0378(9) 0.0012(6) -0.0001(6) -0.0016(6)
C20 0.0153(6) 0.0195(7) 0.0294(8) 0.0020(6) -0.0004(6) -0.0059(5)
C21 0.0233(7) 0.0270(8) 0.0255(8) -0.0016(6) -0.0056(6) -0.0024(6)
C22 0.0443(9) 0.0320(9) 0.0375(9) -0.0024(7) -0.0052(8) -0.0152(8)
C23 0.0303(8) 0.0475(10) 0.0274(8) -0.0066(8) 0.0011(7) -0.0106(8)
C24 0.0243(7) 0.0200(7) 0.0347(8) -0.0050(6) -0.0042(6) -0.0049(6)
C25 0.0349(9) 0.0629(12) 0.0481(11) -0.0178(9) 0.0055(8) -0.0295(8)
C26 0.0330(8) 0.0382(9) 0.0334(9) -0.0054(7) 0.0039(7) -0.0152(7)
C27 0.0248(7) 0.0254(7) 0.0286(8) -0.0006(6) -0.0001(6) -0.0140(6)
C28 0.0556(10) 0.0326(9) 0.0315(9) -0.0077(7) 0.0064(8) -0.0214(8)
C29 0.0160(6) 0.0165(6) 0.0157(6) -0.0009(5) -0.0007(5) -0.0050(5)
C30 0.0144(6) 0.0192(7) 0.0187(7) -0.0020(5) -0.0025(5) -0.0025(5)
C31 0.0124(6) 0.0237(7) 0.0216(7) -0.0029(6) 0.0006(5) -0.0057(5)
C32 0.0172(6) 0.0190(7) 0.0206(7) -0.0014(5) -0.0008(5) -0.0072(5)
C33 0.0139(6) 0.0169(6) 0.0222(7) 0.0001(5) -0.0027(5) -0.0039(5)
C34 0.0129(6) 0.0173(6) 0.0171(6) -0.0040(5) 0.0001(5) -0.0045(5)
C35 0.0129(6) 0.0245(7) 0.0218(7) 0.0005(6) -0.0016(5) -0.0022(6)
C36 0.0175(7) 0.0346(9) 0.0228(7) 0.0014(6) -0.0051(6) -0.0005(6)
C37 0.0135(7) 0.0364(9) 0.0341(9) 0.0037(7) -0.0025(6) -0.0033(6)
C38 0.0215(7) 0.0215(7) 0.0286(8) -0.0018(6) -0.0039(6) 0.0009(6)
C39 0.0172(6) 0.0232(7) 0.0306(8) 0.0037(6) -0.0004(6) -0.0091(6)
C40 0.0218(7) 0.0382(9) 0.0489(10) 0.0176(8) -0.0032(7) -0.0153(7)
C41 0.0386(9) 0.0489(10) 0.0326(9) 0.0166(8) -0.0089(7) -0.0256(8)
C42 0.0414(9) 0.0225(8) 0.0602(12) -0.0003(8) 0.0111(9) -0.0150(7)
C43 0.0111(6) 0.0162(6) 0.0233(7) 0.0021(5) 0.0008(5) -0.0056(5)
C44 0.0153(6) 0.0191(7) 0.0232(7) 0.0026(6) -0.0007(5) -0.0080(5)
C45 0.0166(6) 0.0255(7) 0.0275(8) 0.0054(6) -0.0049(6) -0.0081(6)
C46 0.0147(6) 0.0214(7) 0.0353(8) 0.0091(6) -0.0030(6) -0.0014(6)
C47 0.0187(7) 0.0176(7) 0.0315(8) 0.0010(6) 0.0034(6) -0.0029(6)
C48 0.0156(6) 0.0171(7) 0.0254(7) -0.0004(6) 0.0036(6) -0.0070(5)
C49 0.0206(7) 0.0225(7) 0.0223(7) -0.0018(6) -0.0036(6) -0.0068(6)
C50 0.0284(7) 0.0302(8) 0.0223(7) -0.0019(6) -0.0022(6) -0.0085(7)
C51 0.0362(8) 0.0264(8) 0.0297(8) -0.0002(6) -0.0072(7) -0.0142(7)
C52 0.0229(7) 0.0187(7) 0.0256(7) -0.0033(6) 0.0008(6) -0.0057(6)
C53 0.0278(7) 0.0294(8) 0.0336(8) -0.0090(7) 0.0025(7) -0.0139(6)
C54 0.0319(8) 0.0299(8) 0.0305(8) -0.0088(7) 0.0054(7) -0.0099(7)
C55 0.0299(7) 0.0211(7) 0.0294(8) -0.0029(6) -0.0033(6) -0.0129(6)
C56 0.0351(8) 0.0251(8) 0.0327(8) -0.0011(7) -0.0028(7) -0.0137(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 N1 2.0732(12) . ?
In1 C27 2.1336(16) . ?
In1 O1 2.1752(9) . ?
In1 O2 2.1846(10) . ?
In1 In2 3.25511(15) . ?
In2 N2 2.0750(12) . ?
In2 C55 2.1478(16) . ?
In2 O2 2.1810(9) . ?
In2 O1 2.1931(10) . ?
O1 C1 1.3991(17) . ?
O2 C29 1.3938(17) . ?
N1 C6 1.3977(18) . ?
N1 C15 1.4295(17) . ?
N2 C34 1.3972(18) . ?
N2 C43 1.4327(17) . ?
C1 C2 1.3921(19) . ?
C1 C6 1.4229(18) . ?
C2 C3 1.404(2) . ?
C2 C7 1.5406(18) . ?
C3 C4 1.3911(19) . ?
C4 C5 1.400(2) . ?
C4 C11 1.536(2) . ?
C5 C6 1.399(2) . ?
C7 C10 1.532(2) . ?
C7 C9 1.537(2) . ?
C7 C8 1.543(2) . ?
C11 C12 1.526(2) . ?
C11 C13 1.537(2) . ?
C11 C14 1.539(2) . ?
C15 C16 1.404(2) . ?
C15 C20 1.413(2) . ?
C16 C17 1.393(2) . ?
C16 C21 1.519(2) . ?
C17 C18 1.381(2) . ?
C18 C19 1.383(2) . ?
C19 C20 1.393(2) . ?
C20 C24 1.524(2) . ?
C21 C22 1.528(3) . ?
C21 C23 1.535(2) . ?
C24 C25 1.519(3) . ?
C24 C26 1.534(2) . ?
C27 C28 1.522(2) . ?
C29 C30 1.3943(19) . ?
C29 C34 1.4217(18) . ?
C30 C31 1.404(2) . ?
C30 C35 1.5435(18) . ?
C31 C32 1.3928(19) . ?
C32 C33 1.396(2) . ?
C32 C39 1.532(2) . ?
C33 C34 1.397(2) . ?
C35 C37 1.533(2) . ?
C35 C38 1.539(2) . ?
C35 C36 1.540(2) . ?
C39 C40 1.524(2) . ?
C39 C42 1.534(2) . ?
C39 C41 1.535(2) . ?
C43 C44 1.405(2) . ?
C43 C48 1.417(2) . ?
C44 C45 1.3964(19) . ?
C44 C49 1.523(2) . ?
C45 C46 1.382(2) . ?
C46 C47 1.382(2) . ?
C47 C48 1.395(2) . ?
C48 C52 1.524(2) . ?
C49 C51 1.531(2) . ?
C49 C50 1.538(2) . ?
C52 C53 1.531(2) . ?
C52 C54 1.536(2) . ?
C55 C56 1.517(2) . ?

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
N1 In1 C27 146.35(6) . . ?
N1 In1 O1 78.43(4) . . ?
C27 In1 O1 117.41(5) . . ?
N1 In1 O2 98.09(4) . . ?
C27 In1 O2 112.44(5) . . ?
O1 In1 O2 83.77(3) . . ?
N1 In1 In2 86.93(3) . . ?
C27 In1 In2 125.25(4) . . ?
O1 In1 In2 42.04(3) . . ?
O2 In1 In2 41.74(2) . . ?
N2 In2 C55 142.23(5) . . ?
N2 In2 O2 78.52(4) . . ?
C55 In2 O2 118.49(5) . . ?
N2 In2 O1 98.62(4) . . ?
C55 In2 O1 115.87(5) . . ?
O2 In2 O1 83.43(3) . . ?
N2 In2 In1 88.94(3) . . ?
C55 In2 In1 126.89(4) . . ?
O2 In2 In1 41.83(2) . . ?
O1 In2 In1 41.62(2) . . ?
C1 O1 In1 109.89(7) . . ?
C1 O1 In2 114.02(8) . . ?
In1 O1 In2 96.34(4) . . ?
C29 O2 In2 110.49(7) . . ?
C29 O2 In1 113.13(8) . . ?
In2 O2 In1 96.43(4) . . ?
C6 N1 C15 119.17(12) . . ?
C6 N1 In1 112.53(8) . . ?
C15 N1 In1 124.96(9) . . ?
C34 N2 C43 119.66(12) . . ?
C34 N2 In2 113.07(8) . . ?
C43 N2 In2 125.79(9) . . ?
C2 C1 O1 122.02(12) . . ?
C2 C1 C6 122.06(13) . . ?
O1 C1 C6 115.93(12) . . ?
C1 C2 C3 116.95(12) . . ?
C1 C2 C7 122.13(13) . . ?
C3 C2 C7 120.81(12) . . ?
C4 C3 C2 123.05(13) . . ?
C3 C4 C5 118.46(14) . . ?
C3 C4 C11 122.11(13) . . ?
C5 C4 C11 119.43(12) . . ?
C6 C5 C4 121.08(12) . . ?
N1 C6 C5 123.99(12) . . ?
N1 C6 C1 117.80(13) . . ?
C5 C6 C1 118.21(12) . . ?
C10 C7 C9 107.63(12) . . ?
C10 C7 C2 107.75(12) . . ?
C9 C7 C2 111.80(13) . . ?
C10 C7 C8 109.31(13) . . ?
C9 C7 C8 106.64(12) . . ?
C2 C7 C8 113.54(11) . . ?
C12 C11 C4 112.71(12) . . ?
C12 C11 C13 107.69(14) . . ?
C4 C11 C13 109.84(14) . . ?
C12 C11 C14 108.26(15) . . ?
C4 C11 C14 109.49(13) . . ?
C13 C11 C14 108.75(14) . . ?
C16 C15 C20 120.07(13) . . ?
C16 C15 N1 120.73(13) . . ?
C20 C15 N1 119.15(13) . . ?
C17 C16 C15 119.30(14) . . ?
C17 C16 C21 118.85(14) . . ?
C15 C16 C21 121.86(12) . . ?
C18 C17 C16 121.00(15) . . ?
C17 C18 C19 119.58(14) . . ?
C18 C19 C20 121.55(15) . . ?
C19 C20 C15 118.49(14) . . ?
C19 C20 C24 120.17(14) . . ?
C15 C20 C24 121.34(12) . . ?
C16 C21 C22 111.98(13) . . ?
C16 C21 C23 110.78(14) . . ?
C22 C21 C23 110.96(14) . . ?
C25 C24 C20 111.26(15) . . ?
C25 C24 C26 109.17(14) . . ?
C20 C24 C26 112.52(13) . . ?
C28 C27 In1 111.84(11) . . ?
O2 C29 C30 122.08(12) . . ?
O2 C29 C34 116.41(12) . . ?
C30 C29 C34 121.51(13) . . ?
C29 C30 C31 117.13(12) . . ?
C29 C30 C35 122.70(13) . . ?
C31 C30 C35 120.07(12) . . ?
C32 C31 C30 123.13(13) . . ?
C31 C32 C33 118.25(14) . . ?
C31 C32 C39 122.27(13) . . ?
C33 C32 C39 119.48(12) . . ?
C32 C33 C34 121.12(12) . . ?
C33 C34 N2 123.44(12) . . ?
C33 C34 C29 118.69(13) . . ?
N2 C34 C29 117.85(13) . . ?
C37 C35 C38 107.68(12) . . ?
C37 C35 C36 106.90(12) . . ?
C38 C35 C36 108.58(13) . . ?
C37 C35 C30 111.83(13) . . ?
C38 C35 C30 108.20(12) . . ?
C36 C35 C30 113.47(11) . . ?
C40 C39 C32 112.22(12) . . ?
C40 C39 C42 107.90(15) . . ?
C32 C39 C42 109.53(13) . . ?
C40 C39 C41 107.76(14) . . ?
C32 C39 C41 109.46(14) . . ?
C42 C39 C41 109.92(14) . . ?
C44 C43 C48 120.03(12) . . ?
C44 C43 N2 120.79(12) . . ?
C48 C43 N2 119.14(13) . . ?
C45 C44 C43 119.29(13) . . ?
C45 C44 C49 118.86(13) . . ?
C43 C44 C49 121.83(12) . . ?
C46 C45 C44 120.94(15) . . ?
C45 C46 C47 119.61(13) . . ?
C46 C47 C48 121.68(14) . . ?
C47 C48 C43 118.32(14) . . ?
C47 C48 C52 120.13(13) . . ?
C43 C48 C52 121.54(12) . . ?
C44 C49 C51 111.21(12) . . ?
C44 C49 C50 111.06(13) . . ?
C51 C49 C50 111.29(13) . . ?
C48 C52 C53 110.56(13) . . ?
C48 C52 C54 112.87(13) . . ?
C53 C52 C54 109.25(13) . . ?
C56 C55 In2 118.39(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.073

_publ_section_references         
;
Bruker (2000) SAINTPlus Data Reduction and Correction Program v. 6.02a, Bruker
AXS, Madison, Wisconsin, USA.

Bruker (2000) SMART. Bruker Molecular Analysis Research Tool,
v. 5.625 Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;

# Attachment '- complex3.cif'

data_insq1m
_database_code_depnum_ccdc_archive 'CCDC 770659'
#TrackingRef '- complex3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H63 I2 In N3 O2'
_chemical_formula_weight         938.51

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'
I I -0.4742 1.8119 '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   P2(1)2(1)2(1)

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'

_cell_length_a                   11.0845(5)
_cell_length_b                   12.5220(5)
_cell_length_c                   30.1245(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4181.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 ?
_diffrn_reflns_number            38631
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9072
_reflns_number_gt                8809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0231P)^2^+1.8462P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(12)
_refine_ls_number_reflns         9072
_refine_ls_number_parameters     413
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_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 -0.293224(15) -0.263590(14) -0.300133(5) 0.01685(4) Uani 1 1 d . . .
I1 I -0.192158(15) -0.424299(13) -0.249567(6) 0.02435(4) Uani 1 1 d . . .
I2 I -0.487595(15) -0.379178(15) -0.340544(6) 0.02427(4) Uani 1 1 d . . .
O1 O -0.33880(15) -0.13524(14) -0.34426(6) 0.0191(4) Uani 1 1 d . . .
N1 N -0.16358(18) -0.28123(17) -0.35804(7) 0.0184(4) Uani 1 1 d . . .
N2 N -0.43835(19) -0.20431(17) -0.24747(8) 0.0211(4) Uani 1 1 d . . .
N3 N -0.1908(2) -0.11561(18) -0.25996(7) 0.0221(4) Uani 1 1 d . . .
C1 C -0.2886(2) -0.13804(19) -0.38318(8) 0.0191(5) Uani 1 1 d . . .
C2 C -0.3264(2) -0.0695(2) -0.41866(9) 0.0210(5) Uani 1 1 d . . .
C3 C -0.2654(2) -0.0762(2) -0.45816(9) 0.0224(5) Uani 1 1 d . . .
H3A H -0.2915 -0.0316 -0.4818 0.027 Uiso 1 1 calc R . .
C4 C -0.1654(2) -0.1454(2) -0.46634(9) 0.0213(5) Uani 1 1 d . . .
C5 C -0.1303(2) -0.2134(2) -0.43320(9) 0.0203(5) Uani 1 1 d . . .
H5A H -0.0647 -0.2608 -0.4382 0.024 Uiso 1 1 calc R . .
C6 C -0.1906(2) -0.21430(19) -0.39123(8) 0.0178(5) Uani 1 1 d . . .
C7 C -0.4324(2) 0.0082(2) -0.41198(9) 0.0240(6) Uani 1 1 d . . .
C8 C -0.4027(3) 0.0884(2) -0.37514(10) 0.0294(6) Uani 1 1 d . . .
H8A H -0.3285 0.1269 -0.3827 0.044 Uiso 1 1 calc R . .
H8B H -0.3914 0.0503 -0.3470 0.044 Uiso 1 1 calc R . .
H8C H -0.4693 0.1394 -0.3721 0.044 Uiso 1 1 calc R . .
C9 C -0.5474(2) -0.0538(3) -0.39975(10) 0.0315(7) Uani 1 1 d . . .
H9A H -0.5326 -0.0965 -0.3730 0.047 Uiso 1 1 calc R . .
H9B H -0.5697 -0.1012 -0.4243 0.047 Uiso 1 1 calc R . .
H9C H -0.6133 -0.0034 -0.3941 0.047 Uiso 1 1 calc R . .
C10 C -0.4583(3) 0.0720(3) -0.45417(10) 0.0382(8) Uani 1 1 d . . .
H10A H -0.3863 0.1127 -0.4626 0.057 Uiso 1 1 calc R . .
H10B H -0.5254 0.1213 -0.4488 0.057 Uiso 1 1 calc R . .
H10C H -0.4798 0.0229 -0.4782 0.057 Uiso 1 1 calc R . .
C11 C -0.1063(2) -0.1453(2) -0.51213(9) 0.0231(6) Uani 1 1 d . . .
C12 C -0.1958(3) -0.1919(3) -0.54571(9) 0.0296(6) Uani 1 1 d . . .
H12A H -0.2162 -0.2652 -0.5372 0.044 Uiso 1 1 calc R . .
H12B H -0.1593 -0.1919 -0.5753 0.044 Uiso 1 1 calc R . .
H12C H -0.2692 -0.1483 -0.5461 0.044 Uiso 1 1 calc R . .
C13 C -0.0743(3) -0.0296(3) -0.52583(10) 0.0336(7) Uani 1 1 d . . .
H13A H -0.0257 0.0038 -0.5025 0.050 Uiso 1 1 calc R . .
H13B H -0.1487 0.0114 -0.5301 0.050 Uiso 1 1 calc R . .
H13C H -0.0283 -0.0307 -0.5536 0.050 Uiso 1 1 calc R . .
C14 C 0.0095(3) -0.2120(2) -0.51329(9) 0.0279(6) Uani 1 1 d . . .
H14A H -0.0094 -0.2864 -0.5061 0.042 Uiso 1 1 calc R . .
H14B H 0.0669 -0.1838 -0.4915 0.042 Uiso 1 1 calc R . .
H14C H 0.0452 -0.2083 -0.5430 0.042 Uiso 1 1 calc R . .
C15 C -0.0716(2) -0.3613(2) -0.36656(8) 0.0191(5) Uani 1 1 d . . .
C16 C 0.0474(2) -0.3429(2) -0.35152(8) 0.0199(5) Uani 1 1 d . . .
C17 C 0.1358(2) -0.4180(2) -0.36113(9) 0.0218(5) Uani 1 1 d . . .
H17A H 0.2164 -0.4053 -0.3518 0.026 Uiso 1 1 calc R . .
C18 C 0.1092(2) -0.5105(2) -0.38395(9) 0.0241(6) Uani 1 1 d . . .
H18A H 0.1706 -0.5614 -0.3899 0.029 Uiso 1 1 calc R . .
C19 C -0.0077(3) -0.5284(2) -0.39799(9) 0.0259(6) Uani 1 1 d . . .
H19A H -0.0258 -0.5924 -0.4136 0.031 Uiso 1 1 calc R . .
C20 C -0.0998(2) -0.4553(2) -0.38999(9) 0.0225(5) Uani 1 1 d . . .
C21 C 0.0801(2) -0.2415(2) -0.32690(9) 0.0216(5) Uani 1 1 d . . .
H21A H 0.0035 -0.2109 -0.3148 0.026 Uiso 1 1 calc R . .
C22 C 0.1344(3) -0.1579(3) -0.35865(11) 0.0346(7) Uani 1 1 d . . .
H22A H 0.0787 -0.1454 -0.3834 0.052 Uiso 1 1 calc R . .
H22B H 0.2115 -0.1842 -0.3702 0.052 Uiso 1 1 calc R . .
H22C H 0.1477 -0.0909 -0.3426 0.052 Uiso 1 1 calc R . .
C23 C 0.1641(2) -0.2609(2) -0.28752(10) 0.0277(6) Uani 1 1 d . . .
H23A H 0.1311 -0.3180 -0.2689 0.042 Uiso 1 1 calc R . .
H23B H 0.1712 -0.1952 -0.2700 0.042 Uiso 1 1 calc R . .
H23C H 0.2440 -0.2819 -0.2984 0.042 Uiso 1 1 calc R . .
C24 C -0.2246(3) -0.4793(2) -0.40874(10) 0.0289(6) Uani 1 1 d . . .
H24A H -0.2793 -0.4191 -0.4005 0.035 Uiso 1 1 calc R . .
C25 C -0.2218(3) -0.4871(3) -0.45935(11) 0.0389(8) Uani 1 1 d . . .
H25A H -0.1927 -0.4196 -0.4718 0.058 Uiso 1 1 calc R . .
H25B H -0.3033 -0.5016 -0.4704 0.058 Uiso 1 1 calc R . .
H25C H -0.1677 -0.5452 -0.4683 0.058 Uiso 1 1 calc R . .
C26 C -0.2756(3) -0.5821(3) -0.38837(13) 0.0415(8) Uani 1 1 d . . .
H26A H -0.2747 -0.5764 -0.3559 0.062 Uiso 1 1 calc R . .
H26B H -0.2260 -0.6430 -0.3976 0.062 Uiso 1 1 calc R . .
H26C H -0.3587 -0.5926 -0.3986 0.062 Uiso 1 1 calc R . .
C27 C -0.5306(2) -0.1353(2) -0.26890(10) 0.0270(6) Uani 1 1 d . . .
H27A H -0.5872 -0.1092 -0.2464 0.040 Uiso 1 1 calc R . .
H27B H -0.5746 -0.1766 -0.2913 0.040 Uiso 1 1 calc R . .
H27C H -0.4908 -0.0744 -0.2832 0.040 Uiso 1 1 calc R . .
C28 C -0.5017(3) -0.2927(2) -0.22506(9) 0.0296(6) Uani 1 1 d . . .
H28A H -0.5580 -0.2635 -0.2031 0.044 Uiso 1 1 calc R . .
H28B H -0.4428 -0.3387 -0.2101 0.044 Uiso 1 1 calc R . .
H28C H -0.5465 -0.3346 -0.2471 0.044 Uiso 1 1 calc R . .
C29 C -0.3714(3) -0.1421(2) -0.21336(9) 0.0279(6) Uani 1 1 d . . .
H29A H -0.3244 -0.1916 -0.1945 0.033 Uiso 1 1 calc R . .
H29B H -0.4297 -0.1040 -0.1941 0.033 Uiso 1 1 calc R . .
C30 C -0.2875(3) -0.0625(2) -0.23443(10) 0.0295(6) Uani 1 1 d . . .
H30A H -0.3341 -0.0153 -0.2545 0.035 Uiso 1 1 calc R . .
H30B H -0.2509 -0.0175 -0.2110 0.035 Uiso 1 1 calc R . .
C31 C -0.1375(3) -0.0356(2) -0.29055(10) 0.0267(6) Uani 1 1 d . . .
H31A H -0.1068 0.0250 -0.2734 0.040 Uiso 1 1 calc R . .
H31B H -0.1993 -0.0107 -0.3114 0.040 Uiso 1 1 calc R . .
H31C H -0.0710 -0.0684 -0.3071 0.040 Uiso 1 1 calc R . .
C32 C -0.0956(3) -0.1507(2) -0.22840(9) 0.0263(6) Uani 1 1 d . . .
H32A H -0.0579 -0.0879 -0.2148 0.039 Uiso 1 1 calc R . .
H32B H -0.0343 -0.1919 -0.2444 0.039 Uiso 1 1 calc R . .
H32C H -0.1317 -0.1953 -0.2052 0.039 Uiso 1 1 calc R . .
O1S O -0.4016(3) 0.2916(2) -0.58523(12) 0.0685(9) Uani 1 1 d . . .
C1S C -0.5076(6) 0.3528(5) -0.5965(2) 0.0982(19) Uani 1 1 d U . .
H1SA H -0.4893 0.4300 -0.5946 0.118 Uiso 1 1 calc R . .
H1SB H -0.5733 0.3366 -0.5753 0.118 Uiso 1 1 calc R . .
C2S C -0.5458(5) 0.3262(5) -0.64122(19) 0.0897(18) Uani 1 1 d U . .
H2SA H -0.6190 0.3665 -0.6485 0.135 Uiso 1 1 calc R . .
H2SB H -0.5627 0.2495 -0.6431 0.135 Uiso 1 1 calc R . .
H2SC H -0.4817 0.3448 -0.6622 0.135 Uiso 1 1 calc R . .
C3S C -0.3466(8) 0.3141(4) -0.5463(2) 0.105(3) Uani 1 1 d . . .
H3SA H -0.4071 0.3121 -0.5221 0.126 Uiso 1 1 calc R . .
H3SB H -0.3133 0.3874 -0.5476 0.126 Uiso 1 1 calc R . .
C4S C -0.2495(5) 0.2395(4) -0.5359(2) 0.0834(16) Uani 1 1 d . . .
H4SA H -0.2117 0.2600 -0.5078 0.125 Uiso 1 1 calc R . .
H4SB H -0.1891 0.2413 -0.5597 0.125 Uiso 1 1 calc R . .
H4SC H -0.2824 0.1672 -0.5334 0.125 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 0.01563(8) 0.01930(8) 0.01561(8) 0.00104(6) -0.00003(6) 0.00016(7)
I1 0.02395(8) 0.02397(8) 0.02513(8) 0.00518(7) -0.00368(7) 0.00244(7)
I2 0.01955(8) 0.03025(9) 0.02301(8) -0.00107(7) -0.00093(7) -0.00398(7)
O1 0.0186(8) 0.0225(9) 0.0163(8) 0.0021(7) 0.0026(7) 0.0020(7)
N1 0.0165(10) 0.0214(11) 0.0173(10) 0.0010(8) -0.0007(8) -0.0002(8)
N2 0.0208(10) 0.0241(11) 0.0183(10) 0.0016(9) 0.0015(9) 0.0006(8)
N3 0.0205(10) 0.0219(10) 0.0237(11) 0.0002(9) -0.0026(9) -0.0018(9)
C1 0.0177(11) 0.0198(12) 0.0197(12) -0.0021(9) 0.0004(10) -0.0040(10)
C2 0.0174(12) 0.0229(12) 0.0229(13) 0.0002(11) -0.0014(10) 0.0009(10)
C3 0.0246(13) 0.0262(13) 0.0163(12) 0.0036(11) -0.0011(10) 0.0005(11)
C4 0.0211(12) 0.0256(14) 0.0172(12) 0.0017(10) 0.0013(10) 0.0001(10)
C5 0.0190(12) 0.0237(13) 0.0182(12) -0.0015(10) 0.0011(10) 0.0014(10)
C6 0.0162(11) 0.0209(12) 0.0165(11) -0.0008(9) -0.0015(10) -0.0021(10)
C7 0.0231(13) 0.0281(14) 0.0206(13) 0.0014(11) -0.0003(10) 0.0072(11)
C8 0.0337(15) 0.0258(15) 0.0287(15) -0.0032(12) -0.0028(12) 0.0064(12)
C9 0.0187(13) 0.0426(18) 0.0332(16) -0.0026(13) -0.0016(11) 0.0068(12)
C10 0.0453(19) 0.0458(19) 0.0236(14) 0.0078(14) 0.0018(13) 0.0251(16)
C11 0.0206(12) 0.0295(15) 0.0193(13) 0.0014(11) 0.0039(10) 0.0009(11)
C12 0.0258(14) 0.0454(17) 0.0176(13) 0.0019(11) 0.0004(12) 0.0032(13)
C13 0.0366(17) 0.0370(18) 0.0272(15) 0.0064(13) 0.0114(13) 0.0004(14)
C14 0.0240(13) 0.0372(16) 0.0225(13) 0.0009(11) 0.0051(11) 0.0053(12)
C15 0.0194(12) 0.0211(13) 0.0169(12) 0.0043(10) 0.0010(9) 0.0032(10)
C16 0.0224(12) 0.0240(13) 0.0132(12) 0.0038(10) 0.0017(9) -0.0007(10)
C17 0.0178(12) 0.0282(14) 0.0195(12) 0.0026(11) 0.0006(9) 0.0020(10)
C18 0.0242(13) 0.0251(14) 0.0229(13) 0.0001(11) 0.0025(11) 0.0069(11)
C19 0.0311(14) 0.0219(13) 0.0247(13) -0.0029(10) -0.0006(12) 0.0003(12)
C20 0.0210(12) 0.0258(14) 0.0207(13) 0.0017(11) -0.0003(10) -0.0006(10)
C21 0.0180(11) 0.0236(13) 0.0231(13) 0.0002(11) 0.0003(10) 0.0003(10)
C22 0.0421(17) 0.0306(15) 0.0313(16) -0.0009(13) 0.0051(14) -0.0110(13)
C23 0.0215(13) 0.0293(14) 0.0322(14) -0.0050(12) -0.0071(11) 0.0001(11)
C24 0.0233(14) 0.0257(14) 0.0378(16) -0.0085(12) -0.0034(12) 0.0015(11)
C25 0.0297(16) 0.050(2) 0.0366(17) -0.0156(15) -0.0090(13) 0.0058(14)
C26 0.0278(16) 0.0337(17) 0.063(2) -0.0062(16) 0.0014(15) -0.0059(13)
C27 0.0228(13) 0.0292(15) 0.0289(14) 0.0001(12) 0.0027(11) 0.0045(11)
C28 0.0272(14) 0.0345(16) 0.0271(14) 0.0030(11) 0.0090(12) -0.0009(12)
C29 0.0249(14) 0.0364(17) 0.0224(14) -0.0084(12) 0.0008(11) 0.0031(12)
C30 0.0265(14) 0.0286(14) 0.0334(15) -0.0103(12) -0.0004(12) 0.0020(12)
C31 0.0270(13) 0.0241(14) 0.0289(15) -0.0031(11) 0.0005(11) -0.0040(11)
C32 0.0238(13) 0.0352(16) 0.0199(13) -0.0028(11) -0.0054(11) 0.0005(12)
O1S 0.075(2) 0.0431(16) 0.088(2) 0.0031(16) 0.0147(19) 0.0019(15)
C1S 0.112(4) 0.083(3) 0.099(3) 0.016(3) 0.033(3) 0.021(3)
C2S 0.083(3) 0.095(3) 0.092(3) 0.046(3) 0.025(3) 0.036(3)
C3S 0.191(8) 0.047(3) 0.078(4) -0.018(3) 0.004(4) -0.021(4)
C4S 0.081(3) 0.060(3) 0.109(4) -0.001(3) -0.006(3) -0.022(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.1459(17) . ?
In1 N1 2.271(2) . ?
In1 N2 2.378(2) . ?
In1 N3 2.487(2) . ?
In1 I1 2.7614(2) . ?
In1 I2 2.8669(2) . ?
O1 C1 1.298(3) . ?
N1 C6 1.339(3) . ?
N1 C15 1.452(3) . ?
N2 C28 1.475(3) . ?
N2 C27 1.486(3) . ?
N2 C29 1.488(4) . ?
N3 C30 1.477(4) . ?
N3 C31 1.484(4) . ?
N3 C32 1.487(3) . ?
C1 C2 1.433(4) . ?
C1 C6 1.467(3) . ?
C2 C3 1.371(4) . ?
C2 C7 1.539(4) . ?
C3 C4 1.429(4) . ?
C4 C5 1.369(4) . ?
C4 C11 1.527(4) . ?
C5 C6 1.430(3) . ?
C7 C10 1.528(4) . ?
C7 C8 1.532(4) . ?
C7 C9 1.538(4) . ?
C11 C14 1.532(4) . ?
C11 C12 1.532(4) . ?
C11 C13 1.548(4) . ?
C15 C20 1.408(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.388(4) . ?
C16 C21 1.514(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.391(4) . ?
C20 C24 1.524(4) . ?
C21 C23 1.527(4) . ?
C21 C22 1.541(4) . ?
C24 C25 1.528(4) . ?
C24 C26 1.534(4) . ?
C29 C30 1.504(4) . ?
O1S C3S 1.351(7) . ?
O1S C1S 1.443(7) . ?
C1S C2S 1.451(8) . ?
C3S C4S 1.459(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 N1 75.29(7) . . ?
O1 In1 N2 91.16(7) . . ?
N1 In1 N2 166.13(7) . . ?
O1 In1 N3 81.42(7) . . ?
N1 In1 N3 99.06(7) . . ?
N2 In1 N3 75.61(7) . . ?
O1 In1 I1 169.42(4) . . ?
N1 In1 I1 95.52(5) . . ?
N2 In1 I1 97.70(5) . . ?
N3 In1 I1 95.13(5) . . ?
O1 In1 I2 86.46(5) . . ?
N1 In1 I2 95.75(5) . . ?
N2 In1 I2 86.13(5) . . ?
N3 In1 I2 157.77(5) . . ?
I1 In1 I2 99.857(8) . . ?
C1 O1 In1 116.00(15) . . ?
C6 N1 C15 117.2(2) . . ?
C6 N1 In1 111.81(16) . . ?
C15 N1 In1 130.31(16) . . ?
C28 N2 C27 107.9(2) . . ?
C28 N2 C29 108.3(2) . . ?
C27 N2 C29 109.8(2) . . ?
C28 N2 In1 113.18(16) . . ?
C27 N2 In1 110.93(16) . . ?
C29 N2 In1 106.68(16) . . ?
C30 N3 C31 108.0(2) . . ?
C30 N3 C32 108.4(2) . . ?
C31 N3 C32 108.2(2) . . ?
C30 N3 In1 104.94(16) . . ?
C31 N3 In1 112.49(16) . . ?
C32 N3 In1 114.52(16) . . ?
O1 C1 C2 122.2(2) . . ?
O1 C1 C6 119.0(2) . . ?
C2 C1 C6 118.9(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C7 121.9(2) . . ?
C1 C2 C7 120.3(2) . . ?
C2 C3 C4 124.7(2) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C11 122.5(2) . . ?
C3 C4 C11 119.2(2) . . ?
C4 C5 C6 121.1(2) . . ?
N1 C6 C5 124.1(2) . . ?
N1 C6 C1 116.7(2) . . ?
C5 C6 C1 119.2(2) . . ?
C10 C7 C8 107.5(3) . . ?
C10 C7 C9 107.9(2) . . ?
C8 C7 C9 109.6(2) . . ?
C10 C7 C2 111.4(2) . . ?
C8 C7 C2 110.2(2) . . ?
C9 C7 C2 110.1(2) . . ?
C4 C11 C14 112.3(2) . . ?
C4 C11 C12 108.6(2) . . ?
C14 C11 C12 108.7(2) . . ?
C4 C11 C13 109.9(2) . . ?
C14 C11 C13 108.2(2) . . ?
C12 C11 C13 109.2(2) . . ?
C20 C15 C16 120.2(2) . . ?
C20 C15 N1 120.7(2) . . ?
C16 C15 N1 119.1(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C21 120.1(2) . . ?
C15 C16 C21 121.1(2) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C19 119.3(2) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 C15 118.3(2) . . ?
C19 C20 C24 118.2(2) . . ?
C15 C20 C24 123.5(2) . . ?
C16 C21 C23 113.1(2) . . ?
C16 C21 C22 111.0(2) . . ?
C23 C21 C22 110.6(2) . . ?
C20 C24 C25 111.4(2) . . ?
C20 C24 C26 110.6(3) . . ?
C25 C24 C26 110.7(3) . . ?
N2 C29 C30 111.3(2) . . ?
N3 C30 C29 111.8(2) . . ?
C3S O1S C1S 117.4(5) . . ?
O1S C1S C2S 109.6(5) . . ?
O1S C3S C4S 112.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.071

_publ_section_references         
;
Bruker (2000) SAINTPlus Data Reduction and Correction Program v. 6.02a, Bruker
AXS, Madison, Wisconsin, USA.

Bruker (2000) SMART. Bruker Molecular Analysis Research Tool,
v. 5.625 Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;