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

 
data_inosnm 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C55 H80 In N3 O2 S2' 
_chemical_formula_weight          994.16 
 
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' 
 'S'  'S'   0.1246   0.1234 
 '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                    11.8378(8) 
_cell_length_b                    13.5406(9) 
_cell_length_c                    17.8321(11) 
_cell_angle_alpha                 101.5320(10) 
_cell_angle_beta                  92.0740(10) 
_cell_angle_gamma                 99.2270(10) 
_cell_volume                      2757.5(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     900 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       30 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             dark_red 
_exptl_crystal_size_max           0.57 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.197 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1056 
_exptl_absorpt_coefficient_mu     0.544 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.7468 
_exptl_absorpt_correction_T_max   0.9229 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1998a)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             25742 
_diffrn_reflns_av_R_equivalents   0.0194 
_diffrn_reflns_av_sigmaI/netI     0.0279 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.74 
_diffrn_reflns_theta_max          27.00 
_reflns_number_total              11942 
_reflns_number_gt                 10528 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0425P)²+0.7396P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11942 
_refine_ls_number_parameters      590 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0385 
_refine_ls_R_factor_gt            0.0315 
_refine_ls_wR_factor_ref          0.0801 
_refine_ls_wR_factor_gt           0.0772 
_refine_ls_goodness_of_fit_ref    1.073 
_refine_ls_restrained_S_all       1.073 
_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 0.785154(8) 0.749685(8) 0.696026(6) 0.02398(3) Uani 1 1 d . . . 
N1 N 0.70543(10) 0.59819(9) 0.72156(7) 0.0237(3) Uani 1 1 d . . . 
N2 N 0.81495(11) 0.92159(9) 0.71497(7) 0.0243(3) Uani 1 1 d . . . 
N3 N 0.96175(13) 0.64362(11) 0.49808(8) 0.0387(3) Uani 1 1 d . . . 
O1 O 0.60649(9) 0.76016(8) 0.71289(6) 0.0281(2) Uani 1 1 d . . . 
O2 O 0.81984(9) 0.80457(7) 0.81885(6) 0.0275(2) Uani 1 1 d . . . 
S1 S 0.77291(4) 0.70769(3) 0.54913(2) 0.03397(9) Uani 1 1 d . . . 
S2 S 0.97575(3) 0.70005(3) 0.65031(2) 0.03382(9) Uani 1 1 d . . . 
C1 C 0.55242(12) 0.69150(11) 0.74575(8) 0.0246(3) Uani 1 1 d . . . 
C2 C 0.44253(12) 0.69990(11) 0.77538(9) 0.0257(3) Uani 1 1 d . . . 
C3 C 0.38942(13) 0.62116(11) 0.80633(9) 0.0290(3) Uani 1 1 d . . . 
H3A H 0.3162 0.6261 0.8254 0.035 Uiso 1 1 calc R . . 
C4 C 0.43749(13) 0.53172(11) 0.81177(9) 0.0292(3) Uani 1 1 d . . . 
C5 C 0.54213(13) 0.52342(11) 0.78415(9) 0.0262(3) Uani 1 1 d . . . 
H5A H 0.5750 0.4647 0.7872 0.031 Uiso 1 1 calc R . . 
C6 C 0.60309(12) 0.60139(11) 0.75071(8) 0.0236(3) Uani 1 1 d . . . 
C7 C 0.38651(13) 0.79282(11) 0.76887(9) 0.0293(3) Uani 1 1 d . . . 
C8 C 0.46499(15) 0.89261(12) 0.80972(10) 0.0358(4) Uani 1 1 d . . . 
H8A H 0.4288 0.9512 0.8042 0.054 Uiso 1 1 calc R . . 
H8B H 0.5390 0.8980 0.7866 0.054 Uiso 1 1 calc R . . 
H8C H 0.4771 0.8921 0.8643 0.054 Uiso 1 1 calc R . . 
C9 C 0.27124(14) 0.78918(13) 0.80525(11) 0.0393(4) Uani 1 1 d . . . 
H9A H 0.2190 0.7267 0.7799 0.059 Uiso 1 1 calc R . . 
H9B H 0.2379 0.8491 0.7991 0.059 Uiso 1 1 calc R . . 
H9C H 0.2829 0.7894 0.8600 0.059 Uiso 1 1 calc R . . 
C10 C 0.36374(15) 0.79255(14) 0.68356(10) 0.0380(4) Uani 1 1 d . . . 
H10A H 0.3099 0.7306 0.6593 0.057 Uiso 1 1 calc R . . 
H10B H 0.4360 0.7939 0.6584 0.057 Uiso 1 1 calc R . . 
H10C H 0.3308 0.8530 0.6785 0.057 Uiso 1 1 calc R . . 
C11 C 0.36671(15) 0.44833(13) 0.84553(11) 0.0409(4) Uani 1 1 d . . . 
C12 C 0.43082(18) 0.36060(14) 0.85059(13) 0.0527(5) Uani 1 1 d . . . 
H12A H 0.5037 0.3874 0.8813 0.079 Uiso 1 1 calc R . . 
H12B H 0.4460 0.3270 0.7989 0.079 Uiso 1 1 calc R . . 
H12C H 0.3840 0.3110 0.8749 0.079 Uiso 1 1 calc R . . 
C13 C 0.25705(18) 0.40344(16) 0.79195(16) 0.0630(7) Uani 1 1 d . . . 
H13A H 0.2133 0.4580 0.7880 0.094 Uiso 1 1 calc R . . 
H13B H 0.2099 0.3505 0.8130 0.094 Uiso 1 1 calc R . . 
H13C H 0.2785 0.3734 0.7409 0.094 Uiso 1 1 calc R . . 
C14 C 0.3332(2) 0.49407(17) 0.92518(13) 0.0676(6) Uani 1 1 d . . . 
H14A H 0.2870 0.5470 0.9214 0.101 Uiso 1 1 calc R . . 
H14B H 0.4026 0.5244 0.9587 0.101 Uiso 1 1 calc R . . 
H14C H 0.2885 0.4402 0.9465 0.101 Uiso 1 1 calc R . . 
C15 C 0.74739(12) 0.50317(11) 0.70775(8) 0.0237(3) Uani 1 1 d . . . 
C16 C 0.84145(12) 0.49176(11) 0.75368(9) 0.0252(3) Uani 1 1 d . . . 
C17 C 0.88191(14) 0.39920(12) 0.73738(9) 0.0312(4) Uani 1 1 d . . . 
H17A H 0.9472 0.3910 0.7666 0.037 Uiso 1 1 calc R . . 
C18 C 0.82936(14) 0.31893(12) 0.67972(9) 0.0338(4) Uani 1 1 d . . . 
H18A H 0.8569 0.2557 0.6706 0.041 Uiso 1 1 calc R . . 
C19 C 0.73704(14) 0.33132(12) 0.63568(9) 0.0327(4) Uani 1 1 d . . . 
H19A H 0.7009 0.2758 0.5964 0.039 Uiso 1 1 calc R . . 
C20 C 0.69502(13) 0.42364(12) 0.64726(9) 0.0278(3) Uani 1 1 d . . . 
C21 C 0.89300(13) 0.57415(12) 0.82240(9) 0.0304(4) Uani 1 1 d . . . 
H21A H 0.8682 0.6394 0.8162 0.036 Uiso 1 1 calc R . . 
C22 C 0.84741(17) 0.54830(14) 0.89612(10) 0.0430(5) Uani 1 1 d . . . 
H22A H 0.7635 0.5398 0.8925 0.065 Uiso 1 1 calc R . . 
H22B H 0.8786 0.6038 0.9396 0.065 Uiso 1 1 calc R . . 
H22C H 0.8708 0.4846 0.9037 0.065 Uiso 1 1 calc R . . 
C23 C 1.02352(16) 0.59226(18) 0.82853(12) 0.0526(6) Uani 1 1 d . . . 
H23A H 1.0518 0.5989 0.7785 0.079 Uiso 1 1 calc R . . 
H23B H 1.0503 0.5344 0.8446 0.079 Uiso 1 1 calc R . . 
H23C H 1.0525 0.6552 0.8665 0.079 Uiso 1 1 calc R . . 
C24 C 0.59584(15) 0.43397(14) 0.59426(10) 0.0389(4) Uani 1 1 d . . . 
H24A H 0.5815 0.5060 0.6083 0.047 Uiso 1 1 calc R . . 
C25 C 0.62410(18) 0.41332(15) 0.51036(11) 0.0472(5) Uani 1 1 d . . . 
H25A H 0.6909 0.4629 0.5035 0.071 Uiso 1 1 calc R . . 
H25B H 0.5582 0.4199 0.4779 0.071 Uiso 1 1 calc R . . 
H25C H 0.6413 0.3439 0.4958 0.071 Uiso 1 1 calc R . . 
C26 C 0.48573(17) 0.36249(19) 0.60538(13) 0.0594(6) Uani 1 1 d . . . 
H26A H 0.4656 0.3800 0.6587 0.089 Uiso 1 1 calc R . . 
H26B H 0.4984 0.2914 0.5936 0.089 Uiso 1 1 calc R . . 
H26C H 0.4230 0.3705 0.5709 0.089 Uiso 1 1 calc R . . 
C27 C 0.79825(12) 0.89623(11) 0.84231(8) 0.0243(3) Uani 1 1 d . . . 
C28 C 0.77515(13) 0.93372(11) 0.91991(8) 0.0271(3) Uani 1 1 d . . . 
C29 C 0.75458(13) 1.03230(12) 0.93887(9) 0.0286(3) Uani 1 1 d . . . 
H29A H 0.7397 1.0578 0.9905 0.034 Uiso 1 1 calc R . . 
C30 C 0.75400(13) 1.09911(11) 0.88647(9) 0.0258(3) Uani 1 1 d . . . 
C31 C 0.77826(13) 1.06512(11) 0.81253(8) 0.0255(3) Uani 1 1 d . . . 
H31A H 0.7818 1.1099 0.7776 0.031 Uiso 1 1 calc R . . 
C32 C 0.79824(12) 0.96340(11) 0.78726(8) 0.0241(3) Uani 1 1 d . . . 
C33 C 0.77197(15) 0.86476(12) 0.97875(9) 0.0325(4) Uani 1 1 d . . . 
C34 C 0.68091(16) 0.76732(13) 0.95023(10) 0.0389(4) Uani 1 1 d . . . 
H34A H 0.6053 0.7867 0.9443 0.058 Uiso 1 1 calc R . . 
H34B H 0.6791 0.7232 0.9877 0.058 Uiso 1 1 calc R . . 
H34C H 0.7007 0.7304 0.9007 0.058 Uiso 1 1 calc R . . 
C35 C 0.73793(19) 0.91802(14) 1.05653(10) 0.0466(5) Uani 1 1 d . . . 
H35A H 0.7963 0.9781 1.0779 0.070 Uiso 1 1 calc R . . 
H35B H 0.7320 0.8705 1.0916 0.070 Uiso 1 1 calc R . . 
H35C H 0.6637 0.9396 1.0499 0.070 Uiso 1 1 calc R . . 
C36 C 0.89094(16) 0.83673(14) 0.98990(10) 0.0406(4) Uani 1 1 d . . . 
H36A H 0.9468 0.8991 1.0096 0.061 Uiso 1 1 calc R . . 
H36B H 0.9135 0.8017 0.9406 0.061 Uiso 1 1 calc R . . 
H36C H 0.8886 0.7915 1.0266 0.061 Uiso 1 1 calc R . . 
C37 C 0.72596(14) 1.20592(11) 0.91667(9) 0.0299(4) Uani 1 1 d . . . 
C38 C 0.71504(17) 1.26366(12) 0.85260(11) 0.0414(4) Uani 1 1 d . . . 
H38A H 0.6536 1.2253 0.8146 0.062 Uiso 1 1 calc R . . 
H38B H 0.7876 1.2715 0.8279 0.062 Uiso 1 1 calc R . . 
H38C H 0.6969 1.3313 0.8740 0.062 Uiso 1 1 calc R . . 
C39 C 0.61203(16) 1.19693(14) 0.95483(11) 0.0427(4) Uani 1 1 d . . . 
H39A H 0.5507 1.1571 0.9173 0.064 Uiso 1 1 calc R . . 
H39B H 0.5943 1.2654 0.9738 0.064 Uiso 1 1 calc R . . 
H39C H 0.6181 1.1625 0.9978 0.064 Uiso 1 1 calc R . . 
C40 C 0.82281(16) 1.26634(14) 0.97537(11) 0.0435(5) Uani 1 1 d . . . 
H40A H 0.8951 1.2736 0.9503 0.065 Uiso 1 1 calc R . . 
H40B H 0.8302 1.2298 1.0170 0.065 Uiso 1 1 calc R . . 
H40C H 0.8050 1.3343 0.9964 0.065 Uiso 1 1 calc R . . 
C41 C 0.83970(13) 0.98371(11) 0.65943(8) 0.0263(3) Uani 1 1 d . . . 
C42 C 0.75226(14) 0.99507(12) 0.60819(9) 0.0309(4) Uani 1 1 d . . . 
C43 C 0.78216(16) 1.04855(13) 0.55075(9) 0.0366(4) Uani 1 1 d . . . 
H43A H 0.7239 1.0567 0.5156 0.044 Uiso 1 1 calc R . . 
C44 C 0.89460(17) 1.08990(13) 0.54382(9) 0.0383(4) Uani 1 1 d . . . 
H44A H 0.9135 1.1248 0.5036 0.046 Uiso 1 1 calc R . . 
C45 C 0.97953(15) 1.08032(12) 0.59566(10) 0.0357(4) Uani 1 1 d . . . 
H45A H 1.0568 1.1095 0.5909 0.043 Uiso 1 1 calc R . . 
C46 C 0.95431(14) 1.02864(12) 0.65493(9) 0.0298(3) Uani 1 1 d . . . 
C47 C 0.62659(15) 0.95434(13) 0.61608(10) 0.0372(4) Uani 1 1 d . . . 
H47A H 0.6235 0.9091 0.6542 0.045 Uiso 1 1 calc R . . 
C48 C 0.56257(16) 1.04169(15) 0.64666(11) 0.0447(5) Uani 1 1 d . . . 
H48A H 0.5966 1.0777 0.6977 0.067 Uiso 1 1 calc R . . 
H48B H 0.4817 1.0140 0.6502 0.067 Uiso 1 1 calc R . . 
H48C H 0.5683 1.0895 0.6118 0.067 Uiso 1 1 calc R . . 
C49 C 0.56794(17) 0.89018(15) 0.54021(11) 0.0480(5) Uani 1 1 d . . . 
H49A H 0.6076 0.8323 0.5229 0.072 Uiso 1 1 calc R . . 
H49B H 0.5709 0.9326 0.5015 0.072 Uiso 1 1 calc R . . 
H49C H 0.4877 0.8645 0.5475 0.072 Uiso 1 1 calc R . . 
C50 C 1.04903(15) 1.02706(14) 0.71408(10) 0.0395(4) Uani 1 1 d . . . 
H50A H 1.0181 0.9782 0.7467 0.047 Uiso 1 1 calc R . . 
C51 C 1.0809(2) 1.13355(19) 0.76593(13) 0.0626(6) Uani 1 1 d . . . 
H51A H 1.1390 1.1321 0.8061 0.094 Uiso 1 1 calc R . . 
H51B H 1.0125 1.1538 0.7896 0.094 Uiso 1 1 calc R . . 
H51C H 1.1117 1.1829 0.7353 0.094 Uiso 1 1 calc R . . 
C52 C 1.15463(17) 0.99226(17) 0.67898(13) 0.0544(5) Uani 1 1 d . . . 
H52A H 1.1331 0.9235 0.6469 0.082 Uiso 1 1 calc R . . 
H52B H 1.2116 0.9911 0.7200 0.082 Uiso 1 1 calc R . . 
H52C H 1.1874 1.0397 0.6475 0.082 Uiso 1 1 calc R . . 
C53 C 0.90880(14) 0.68004(12) 0.55954(9) 0.0310(4) Uani 1 1 d . . . 
C54 C 0.90738(19) 0.62698(17) 0.42057(11) 0.0526(5) Uani 1 1 d . . . 
H54A H 0.8257 0.5993 0.4207 0.079 Uiso 1 1 calc R . . 
H54B H 0.9441 0.5784 0.3855 0.079 Uiso 1 1 calc R . . 
H54C H 0.9159 0.6921 0.4036 0.079 Uiso 1 1 calc R . . 
C55 C 1.07991(16) 0.62506(17) 0.50499(12) 0.0525(5) Uani 1 1 d . . . 
H55A H 1.0912 0.5977 0.5511 0.079 Uiso 1 1 calc R . . 
H55B H 1.1333 0.6895 0.5089 0.079 Uiso 1 1 calc R . . 
H55C H 1.0942 0.5756 0.4597 0.079 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
In1 O2 2.1688(10) . ? 
In1 O1 2.1700(10) . ? 
In1 N2 2.2517(12) . ? 
In1 N1 2.2561(12) . ? 
In1 S1 2.5606(4) . ? 
In1 S2 2.5705(4) . ? 
N1 C6 1.3390(19) . ? 
N1 C15 1.4317(18) . ? 
N2 C32 1.3355(18) . ? 
N2 C41 1.4316(19) . ? 
N3 C53 1.330(2) . ? 
N3 C54 1.463(2) . ? 
N3 C55 1.465(2) . ? 
O1 C1 1.2928(18) . ? 
O2 C27 1.2972(17) . ? 
S1 C53 1.7209(17) . ? 
S2 C53 1.7275(17) . ? 
C1 C2 1.434(2) . ? 
C1 C6 1.460(2) . ? 
C2 C3 1.372(2) . ? 
C2 C7 1.535(2) . ? 
C3 C4 1.437(2) . ? 
C4 C5 1.362(2) . ? 
C4 C11 1.531(2) . ? 
C5 C6 1.425(2) . ? 
C7 C9 1.530(2) . ? 
C7 C10 1.534(2) . ? 
C7 C8 1.541(2) . ? 
C11 C12 1.524(3) . ? 
C11 C14 1.525(3) . ? 
C11 C13 1.547(3) . ? 
C15 C16 1.405(2) . ? 
C15 C20 1.407(2) . ? 
C16 C17 1.393(2) . ? 
C16 C21 1.516(2) . ? 
C17 C18 1.384(2) . ? 
C18 C19 1.374(2) . ? 
C19 C20 1.399(2) . ? 
C20 C24 1.522(2) . ? 
C21 C23 1.521(2) . ? 
C21 C22 1.522(2) . ? 
C24 C25 1.526(3) . ? 
C24 C26 1.538(3) . ? 
C27 C28 1.428(2) . ? 
C27 C32 1.466(2) . ? 
C28 C29 1.373(2) . ? 
C28 C33 1.535(2) . ? 
C29 C30 1.425(2) . ? 
C30 C31 1.364(2) . ? 
C30 C37 1.532(2) . ? 
C31 C32 1.421(2) . ? 
C33 C35 1.530(2) . ? 
C33 C36 1.532(2) . ? 
C33 C34 1.548(2) . ? 
C37 C38 1.521(2) . ? 
C37 C39 1.531(2) . ? 
C37 C40 1.533(2) . ? 
C41 C42 1.403(2) . ? 
C41 C46 1.407(2) . ? 
C42 C43 1.393(2) . ? 
C42 C47 1.523(2) . ? 
C43 C44 1.379(3) . ? 
C44 C45 1.380(2) . ? 
C45 C46 1.396(2) . ? 
C46 C50 1.517(2) . ? 
C47 C48 1.526(3) . ? 
C47 C49 1.528(2) . ? 
C50 C52 1.518(3) . ? 
C50 C51 1.531(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 
O2 In1 O1 87.63(4) . . ? 
O2 In1 N2 74.35(4) . . ? 
O1 In1 N2 86.02(4) . . ? 
O2 In1 N1 87.29(4) . . ? 
O1 In1 N1 74.32(4) . . ? 
N2 In1 N1 153.68(4) . . ? 
O2 In1 S1 170.41(3) . . ? 
O1 In1 S1 98.72(3) . . ? 
N2 In1 S1 98.79(3) . . ? 
N1 In1 S1 101.31(3) . . ? 
O2 In1 S2 103.85(3) . . ? 
O1 In1 S2 166.12(3) . . ? 
N2 In1 S2 104.41(3) . . ? 
N1 In1 S2 98.13(3) . . ? 
S1 In1 S2 70.972(14) . . ? 
C6 N1 C15 118.79(12) . . ? 
C6 N1 In1 112.29(9) . . ? 
C15 N1 In1 128.86(9) . . ? 
C32 N2 C41 120.97(12) . . ? 
C32 N2 In1 110.91(10) . . ? 
C41 N2 In1 127.96(9) . . ? 
C53 N3 C54 121.41(16) . . ? 
C53 N3 C55 121.25(15) . . ? 
C54 N3 C55 117.22(15) . . ? 
C1 O1 In1 115.06(9) . . ? 
C27 O2 In1 112.81(9) . . ? 
C53 S1 In1 84.92(6) . . ? 
C53 S2 In1 84.49(6) . . ? 
O1 C1 C2 121.86(13) . . ? 
O1 C1 C6 119.01(13) . . ? 
C2 C1 C6 119.10(13) . . ? 
C3 C2 C1 117.72(14) . . ? 
C3 C2 C7 122.38(13) . . ? 
C1 C2 C7 119.85(13) . . ? 
C2 C3 C4 124.17(14) . . ? 
C5 C4 C3 118.47(14) . . ? 
C5 C4 C11 123.06(14) . . ? 
C3 C4 C11 118.43(14) . . ? 
C4 C5 C6 121.10(14) . . ? 
N1 C6 C5 124.58(13) . . ? 
N1 C6 C1 115.98(13) . . ? 
C5 C6 C1 119.43(13) . . ? 
C9 C7 C10 107.48(13) . . ? 
C9 C7 C2 112.09(13) . . ? 
C10 C7 C2 108.55(13) . . ? 
C9 C7 C8 107.60(13) . . ? 
C10 C7 C8 110.68(14) . . ? 
C2 C7 C8 110.41(13) . . ? 
C12 C11 C14 109.38(18) . . ? 
C12 C11 C4 112.35(14) . . ? 
C14 C11 C4 109.96(15) . . ? 
C12 C11 C13 107.48(15) . . ? 
C14 C11 C13 109.42(17) . . ? 
C4 C11 C13 108.18(16) . . ? 
C16 C15 C20 121.24(13) . . ? 
C16 C15 N1 119.50(12) . . ? 
C20 C15 N1 119.25(13) . . ? 
C17 C16 C15 117.97(13) . . ? 
C17 C16 C21 120.37(14) . . ? 
C15 C16 C21 121.54(13) . . ? 
C18 C17 C16 121.66(15) . . ? 
C19 C18 C17 119.50(15) . . ? 
C18 C19 C20 121.59(14) . . ? 
C19 C20 C15 117.96(14) . . ? 
C19 C20 C24 119.01(14) . . ? 
C15 C20 C24 123.03(14) . . ? 
C16 C21 C23 112.81(14) . . ? 
C16 C21 C22 110.53(13) . . ? 
C23 C21 C22 110.11(15) . . ? 
C20 C24 C25 111.71(15) . . ? 
C20 C24 C26 110.76(16) . . ? 
C25 C24 C26 110.45(15) . . ? 
O2 C27 C28 122.13(14) . . ? 
O2 C27 C32 118.73(13) . . ? 
C28 C27 C32 119.14(13) . . ? 
C29 C28 C27 117.40(14) . . ? 
C29 C28 C33 122.03(14) . . ? 
C27 C28 C33 120.56(13) . . ? 
C28 C29 C30 124.57(14) . . ? 
C31 C30 C29 118.71(14) . . ? 
C31 C30 C37 123.48(14) . . ? 
C29 C30 C37 117.81(13) . . ? 
C30 C31 C32 120.65(14) . . ? 
N2 C32 C31 124.71(14) . . ? 
N2 C32 C27 115.80(13) . . ? 
C31 C32 C27 119.47(13) . . ? 
C35 C33 C36 108.51(14) . . ? 
C35 C33 C28 111.64(13) . . ? 
C36 C33 C28 109.41(14) . . ? 
C35 C33 C34 107.12(15) . . ? 
C36 C33 C34 110.70(14) . . ? 
C28 C33 C34 109.45(13) . . ? 
C38 C37 C39 107.97(15) . . ? 
C38 C37 C30 111.79(13) . . ? 
C39 C37 C30 109.82(13) . . ? 
C38 C37 C40 108.92(14) . . ? 
C39 C37 C40 109.86(14) . . ? 
C30 C37 C40 108.46(13) . . ? 
C42 C41 C46 120.92(14) . . ? 
C42 C41 N2 120.53(14) . . ? 
C46 C41 N2 118.48(13) . . ? 
C43 C42 C41 118.41(15) . . ? 
C43 C42 C47 119.87(15) . . ? 
C41 C42 C47 121.68(14) . . ? 
C44 C43 C42 121.39(16) . . ? 
C43 C44 C45 119.68(16) . . ? 
C44 C45 C46 121.36(16) . . ? 
C45 C46 C41 118.16(15) . . ? 
C45 C46 C50 119.43(15) . . ? 
C41 C46 C50 122.34(14) . . ? 
C42 C47 C48 110.84(14) . . ? 
C42 C47 C49 111.65(15) . . ? 
C48 C47 C49 110.62(15) . . ? 
C46 C50 C52 113.42(16) . . ? 
C46 C50 C51 109.05(16) . . ? 
C52 C50 C51 110.46(16) . . ? 
N3 C53 S1 120.16(13) . . ? 
N3 C53 S2 120.36(13) . . ? 
S1 C53 S2 119.48(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.00 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.737 
_refine_diff_density_min   -0.437 
_refine_diff_density_rms    0.064 

_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. 
; 