# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1505
  
data_comp1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H50 Cl3 In Li N O3 Si' 
_chemical_formula_weight          692.88 
  
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' 
 'Li'  'Li'  -0.0003   0.0001 
 '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' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    9.4724(19) 
_cell_length_b                    24.866(5) 
_cell_length_c                    14.625(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.58(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3443.5(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     8192 
_cell_measurement_theta_min       2.8 
_cell_measurement_theta_max       23.5 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.336 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1440 
_exptl_absorpt_coefficient_mu     0.980 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6401 
_exptl_absorpt_correction_T_max   0.6953 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
'Intensities were measured with a Siemens CCD area detector' 
; 
  
_diffrn_ambient_temperature       133(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   
'Stoe-Siemens-Huber four circle diffractometer' 
_diffrn_measurement_method        'phi and omega scan' 
_diffrn_detector_area_resol_mean  '8.192 pixels/mm' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             60120 
_diffrn_reflns_av_R_equivalents   0.0512 
_diffrn_reflns_av_sigmaI/netI     0.0134 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.15 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              6753 
_reflns_number_gt                 6143 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Siemens SMART (V. 4.202, Siemens 1996)' 
_computing_cell_refinement        'Siemens SAINT (V. 5.00, Siemens 1998)' 
_computing_data_reduction         'Siemens SAINT (V. 5.00, Siemens 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker AXS SHELXTL (V. 5.10)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
  
_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^)+(0.0219P)^2^+4.5136P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6753 
_refine_ls_number_parameters      365 
_refine_ls_number_restraints      132 
_refine_ls_R_factor_all           0.0316 
_refine_ls_R_factor_gt            0.0262 
_refine_ls_wR_factor_ref          0.0681 
_refine_ls_wR_factor_gt           0.0627 
_refine_ls_goodness_of_fit_ref    1.161 
_refine_ls_restrained_S_all       1.155 
_refine_ls_shift/su_max           0.004 
_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 0.814496(16) 0.849749(6) 0.772506(11) 0.02067(6) Uani 1 1 d U . . 
Cl2 Cl 0.96037(7) 0.78528(3) 0.70123(5) 0.03805(15) Uani 1 1 d U . . 
Cl3 Cl 0.86246(8) 0.84017(3) 0.93098(4) 0.03712(15) Uani 1 1 d U . . 
N1 N 0.8335(2) 0.92701(7) 0.72475(12) 0.0208(4) Uani 1 1 d . A . 
C1 C 0.9001(2) 0.96469(8) 0.78659(15) 0.0203(4) Uani 1 1 d . . . 
C2 C 1.0489(2) 0.96744(9) 0.79573(16) 0.0242(5) Uani 1 1 d . . . 
C3 C 1.1095(3) 1.00447(10) 0.85701(17) 0.0310(5) Uani 1 1 d . . . 
H3 H 1.2094 1.0063 0.8637 0.037 Uiso 1 1 calc R . . 
C4 C 1.0283(3) 1.03825(10) 0.90778(17) 0.0344(6) Uani 1 1 d . . . 
H4 H 1.0715 1.0634 0.9487 0.041 Uiso 1 1 calc R . . 
C5 C 0.8827(3) 1.03532(10) 0.89877(17) 0.0320(5) Uani 1 1 d . . . 
H5 H 0.8265 1.0588 0.9339 0.038 Uiso 1 1 calc R . . 
C6 C 0.8165(3) 0.99879(9) 0.83940(16) 0.0250(5) Uani 1 1 d . . . 
C20 C 1.1445(3) 0.93043(10) 0.74309(19) 0.0320(6) Uani 1 1 d . . . 
H20 H 1.0839 0.9098 0.6984 0.038 Uiso 1 1 calc R . . 
C21 C 1.2543(3) 0.96126(14) 0.6888(2) 0.0490(8) Uani 1 1 d . . . 
H21A H 1.2070 0.9892 0.6520 0.073 Uiso 1 1 calc R . . 
H21B H 1.3030 0.9363 0.6485 0.073 Uiso 1 1 calc R . . 
H21C H 1.3231 0.9780 0.7312 0.073 Uiso 1 1 calc R . . 
C22 C 1.2173(3) 0.88988(13) 0.8072(3) 0.0531(8) Uani 1 1 d . . . 
H22A H 1.2780 0.9090 0.8517 0.080 Uiso 1 1 calc R . . 
H22B H 1.2747 0.8652 0.7715 0.080 Uiso 1 1 calc R . . 
H22C H 1.1457 0.8694 0.8395 0.080 Uiso 1 1 calc R . . 
C60 C 0.6561(3) 0.99443(10) 0.83649(18) 0.0309(5) Uani 1 1 d . . . 
H60 H 0.6274 0.9753 0.7788 0.037 Uiso 1 1 calc R . . 
C61 C 0.5815(3) 1.04907(13) 0.8362(2) 0.0487(8) Uani 1 1 d . . . 
H61A H 0.6025 1.0677 0.8940 0.073 Uiso 1 1 calc R . . 
H61B H 0.4793 1.0437 0.8290 0.073 Uiso 1 1 calc R . . 
H61C H 0.6149 1.0708 0.7853 0.073 Uiso 1 1 calc R . . 
C62 C 0.6065(3) 0.96062(12) 0.9172(2) 0.0437(7) Uani 1 1 d . . . 
H62A H 0.6507 0.9250 0.9154 0.066 Uiso 1 1 calc R . . 
H62B H 0.5035 0.9567 0.9131 0.066 Uiso 1 1 calc R . . 
H62C H 0.6334 0.9786 0.9748 0.066 Uiso 1 1 calc R . . 
Si1 Si 0.79222(7) 0.94520(3) 0.61348(4) 0.02304(13) Uani 1 1 d DU . . 
C7 C 0.6357(5) 0.9062(2) 0.5689(3) 0.0480(13) Uani 0.61 1 d PDU A 1 
H7A H 0.6555 0.8676 0.5739 0.072 Uiso 0.61 1 calc PR A 1 
H7B H 0.6167 0.9156 0.5046 0.072 Uiso 0.61 1 calc PR A 1 
H7C H 0.5531 0.9150 0.6049 0.072 Uiso 0.61 1 calc PR A 1 
C8 C 0.7550(6) 1.01780(17) 0.6041(3) 0.0420(11) Uani 0.61 1 d PDU A 1 
H8A H 0.6793 1.0273 0.6455 0.063 Uiso 0.61 1 calc PR A 1 
H8B H 0.7255 1.0264 0.5411 0.063 Uiso 0.61 1 calc PR A 1 
H8C H 0.8404 1.0382 0.6209 0.063 Uiso 0.61 1 calc PR A 1 
C9 C 0.9370(5) 0.9282(2) 0.5336(3) 0.0424(11) Uani 0.61 1 d PDU A 1 
H9A H 0.9576 0.8896 0.5375 0.064 Uiso 0.61 1 calc PR A 1 
H9B H 1.0220 0.9487 0.5507 0.064 Uiso 0.61 1 calc PR A 1 
H9C H 0.9070 0.9373 0.4709 0.064 Uiso 0.61 1 calc PR A 1 
C7A C 0.5988(7) 0.9497(5) 0.5921(6) 0.061(3) Uani 0.39 1 d PDU A 2 
H7A1 H 0.5583 0.9751 0.6354 0.092 Uiso 0.39 1 calc PR A 2 
H7A2 H 0.5563 0.9141 0.6003 0.092 Uiso 0.39 1 calc PR A 2 
H7A3 H 0.5796 0.9622 0.5295 0.092 Uiso 0.39 1 calc PR A 2 
C8A C 0.8663(9) 1.0145(3) 0.5939(5) 0.0404(16) Uani 0.39 1 d PDU A 2 
H8A1 H 0.8268 1.0397 0.6379 0.061 Uiso 0.39 1 calc PR A 2 
H8A2 H 0.8414 1.0262 0.5316 0.061 Uiso 0.39 1 calc PR A 2 
H8A3 H 0.9693 1.0135 0.6020 0.061 Uiso 0.39 1 calc PR A 2 
C9A C 0.8631(11) 0.8972(3) 0.5309(5) 0.051(2) Uani 0.39 1 d PDU A 2 
H9A1 H 0.9657 0.8944 0.5403 0.076 Uiso 0.39 1 calc PR A 2 
H9A2 H 0.8415 0.9098 0.4686 0.076 Uiso 0.39 1 calc PR A 2 
H9A3 H 0.8199 0.8619 0.5399 0.076 Uiso 0.39 1 calc PR A 2 
Li1 Li 1.5043(5) 0.74385(17) 0.8391(3) 0.0320(9) Uani 1 1 d . . . 
Cl1 Cl 0.57691(7) 0.81708(3) 0.74533(5) 0.03899(16) Uani 1 1 d U . . 
O1T O 1.65592(19) 0.70430(8) 0.89461(12) 0.0361(4) Uani 1 1 d D . . 
C1T C 1.6973(3) 0.70618(11) 0.98997(18) 0.0375(6) Uani 1 1 d D . . 
H1T1 H 1.6175 0.6958 1.0286 0.045 Uiso 1 1 calc R . . 
H1T2 H 1.7289 0.7428 1.0075 0.045 Uiso 1 1 calc R . . 
C2T C 1.8164(4) 0.66668(15) 1.0005(2) 0.0579(9) Uani 1 1 d D . . 
H2T1 H 1.7808 0.6300 1.0127 0.069 Uiso 1 1 calc R . . 
H2T2 H 1.8830 0.6774 1.0507 0.069 Uiso 1 1 calc R . . 
C3T C 1.8851(3) 0.66960(17) 0.9092(3) 0.0624(10) Uani 1 1 d D . . 
H3T1 H 1.9509 0.7005 0.9065 0.075 Uiso 1 1 calc R . . 
H3T2 H 1.9372 0.6361 0.8961 0.075 Uiso 1 1 calc R . . 
C4T C 1.7620(3) 0.67685(12) 0.8438(2) 0.0415(7) Uani 1 1 d D . . 
H4T1 H 1.7896 0.6985 0.7904 0.050 Uiso 1 1 calc R . . 
H4T2 H 1.7265 0.6416 0.8218 0.050 Uiso 1 1 calc R . . 
O2T O 1.4123(2) 0.69317(7) 0.76042(12) 0.0332(4) Uani 1 1 d D . . 
C5T C 1.3130(3) 0.70401(13) 0.6863(2) 0.0480(8) Uani 1 1 d D . . 
H5T1 H 1.3624 0.7060 0.6276 0.058 Uiso 1 1 calc R . . 
H5T2 H 1.2644 0.7387 0.6964 0.058 Uiso 1 1 calc R . . 
C6T C 1.2079(3) 0.65845(13) 0.6840(2) 0.0520(8) Uani 1 1 d D . . 
H6T1 H 1.2122 0.6384 0.6256 0.062 Uiso 1 1 calc R . . 
H6T2 H 1.1107 0.6722 0.6909 0.062 Uiso 1 1 calc R . . 
C7T C 1.2505(3) 0.62275(12) 0.7638(2) 0.0438(7) Uani 1 1 d D . . 
H7T1 H 1.1944 0.6309 0.8182 0.053 Uiso 1 1 calc R . . 
H7T2 H 1.2389 0.5843 0.7480 0.053 Uiso 1 1 calc R . . 
C8T C 1.4043(3) 0.63682(11) 0.7802(2) 0.0416(7) Uani 1 1 d D . . 
H8T1 H 1.4340 0.6295 0.8444 0.050 Uiso 1 1 calc R . . 
H8T2 H 1.4650 0.6159 0.7392 0.050 Uiso 1 1 calc R . . 
O3T O 1.3748(2) 0.76897(8) 0.92712(13) 0.0377(4) Uani 1 1 d D . . 
C9T C 1.4004(3) 0.80957(12) 0.9957(2) 0.0449(7) Uani 1 1 d D . . 
H9T1 H 1.4338 0.8432 0.9673 0.054 Uiso 1 1 calc R . . 
H9T2 H 1.4726 0.7972 1.0412 0.054 Uiso 1 1 calc R . . 
C10T C 1.2617(4) 0.81863(13) 1.0406(2) 0.0527(8) Uani 1 1 d D . . 
H10A H 1.2092 0.8488 1.0113 0.063 Uiso 1 1 calc R . . 
H10B H 1.2758 0.8264 1.1066 0.063 Uiso 1 1 calc R . . 
C11T C 1.1846(3) 0.76605(12) 1.0259(2) 0.0439(7) Uani 1 1 d D . . 
H11A H 1.2113 0.7396 1.0739 0.053 Uiso 1 1 calc R . . 
H11B H 1.0809 0.7713 1.0254 0.053 Uiso 1 1 calc R . . 
C12T C 1.2333(3) 0.74859(12) 0.9343(2) 0.0420(7) Uani 1 1 d D . . 
H12A H 1.2326 0.7089 0.9296 0.050 Uiso 1 1 calc R . . 
H12B H 1.1711 0.7635 0.8851 0.050 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 0.02223(9) 0.01678(8) 0.02306(9) -0.00039(6) 0.00149(6) -0.00202(6) 
Cl2 0.0383(3) 0.0311(3) 0.0452(4) -0.0092(3) 0.0084(3) 0.0070(3) 
Cl3 0.0526(4) 0.0337(3) 0.0250(3) 0.0030(2) -0.0021(3) -0.0011(3) 
N1 0.0235(9) 0.0178(9) 0.0210(9) -0.0004(7) -0.0009(7) -0.0035(7) 
C1 0.0238(11) 0.0172(10) 0.0198(10) 0.0024(8) -0.0009(9) -0.0035(8) 
C2 0.0254(12) 0.0225(11) 0.0247(11) 0.0020(9) -0.0003(9) -0.0019(9) 
C3 0.0278(13) 0.0332(13) 0.0318(13) 0.0002(10) -0.0035(10) -0.0101(10) 
C4 0.0428(15) 0.0318(13) 0.0284(13) -0.0063(10) -0.0020(11) -0.0130(11) 
C5 0.0401(15) 0.0272(12) 0.0287(13) -0.0071(10) 0.0031(11) -0.0027(11) 
C6 0.0286(12) 0.0218(11) 0.0247(11) 0.0005(9) 0.0019(9) -0.0021(9) 
C20 0.0198(11) 0.0327(13) 0.0435(15) -0.0058(11) 0.0005(10) -0.0012(10) 
C21 0.0385(16) 0.0554(19) 0.0536(19) -0.0128(15) 0.0128(14) -0.0117(14) 
C22 0.0339(16) 0.0458(18) 0.079(2) 0.0025(16) -0.0110(16) 0.0097(13) 
C60 0.0261(12) 0.0330(13) 0.0337(13) -0.0087(11) 0.0030(10) 0.0019(10) 
C61 0.0382(16) 0.0429(17) 0.065(2) 0.0001(15) -0.0013(15) 0.0103(13) 
C62 0.0324(15) 0.0440(16) 0.0554(18) 0.0006(14) 0.0140(13) 0.0020(12) 
Si1 0.0242(3) 0.0238(3) 0.0211(3) 0.0014(2) -0.0001(2) -0.0026(2) 
C7 0.043(3) 0.065(3) 0.036(3) 0.009(2) -0.011(2) -0.025(3) 
C8 0.067(4) 0.028(2) 0.031(2) 0.0067(18) 0.006(2) 0.012(2) 
C9 0.050(3) 0.049(3) 0.028(2) 0.002(2) 0.011(2) 0.010(2) 
C7A 0.035(4) 0.102(8) 0.045(5) 0.024(5) -0.016(4) -0.010(4) 
C8A 0.064(5) 0.025(3) 0.032(4) 0.002(3) 0.000(4) -0.001(3) 
C9A 0.091(6) 0.039(4) 0.022(3) -0.004(3) 0.005(4) 0.002(4) 
Li1 0.030(2) 0.032(2) 0.034(2) -0.0024(18) -0.0002(18) -0.0036(17) 
Cl1 0.0257(3) 0.0334(3) 0.0575(4) 0.0064(3) -0.0045(3) -0.0091(2) 
O1T 0.0351(10) 0.0408(10) 0.0321(10) -0.0039(8) -0.0052(8) 0.0047(8) 
C1T 0.0439(16) 0.0379(14) 0.0304(13) 0.0028(11) -0.0037(12) -0.0039(12) 
C2T 0.061(2) 0.059(2) 0.053(2) 0.0047(16) -0.0210(17) 0.0140(17) 
C3T 0.0330(17) 0.074(2) 0.079(3) -0.010(2) -0.0069(17) 0.0066(16) 
C4T 0.0393(16) 0.0391(15) 0.0463(17) 0.0014(13) 0.0045(13) 0.0028(12) 
O2T 0.0408(10) 0.0280(9) 0.0303(9) 0.0022(7) -0.0096(8) -0.0076(8) 
C5T 0.0535(19) 0.0519(18) 0.0377(16) 0.0096(14) -0.0169(14) -0.0078(15) 
C6T 0.0441(18) 0.0535(19) 0.057(2) -0.0025(15) -0.0193(15) -0.0057(15) 
C7T 0.0421(16) 0.0344(15) 0.0548(18) -0.0060(13) -0.0008(14) -0.0106(12) 
C8T 0.0456(17) 0.0261(13) 0.0523(17) 0.0001(12) -0.0109(14) -0.0038(12) 
O3T 0.0359(10) 0.0381(10) 0.0392(10) -0.0107(8) 0.0031(8) -0.0081(8) 
C9T 0.0590(19) 0.0344(15) 0.0409(16) -0.0074(12) -0.0042(14) -0.0100(13) 
C10T 0.076(2) 0.0433(17) 0.0387(16) -0.0084(13) 0.0042(16) 0.0103(16) 
C11T 0.0416(16) 0.0476(17) 0.0426(16) 0.0042(13) 0.0035(13) 0.0087(13) 
C12T 0.0379(15) 0.0412(15) 0.0472(17) -0.0084(13) 0.0060(13) -0.0063(12) 
  
_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 2.0539(18) . y 
In1 Cl3 2.3614(8) . y 
In1 Cl2 2.3760(7) . y 
In1 Cl1 2.4152(8) . y 
N1 C1 1.436(3) . ? 
N1 Si1 1.7235(19) . ? 
C1 C6 1.405(3) . ? 
C1 C2 1.415(3) . ? 
C2 C3 1.397(3) . ? 
C2 C20 1.516(3) . ? 
C3 C4 1.371(4) . ? 
C4 C5 1.383(4) . ? 
C5 C6 1.394(3) . ? 
C6 C60 1.523(3) . ? 
C20 C22 1.528(4) . ? 
C20 C21 1.531(4) . ? 
C60 C61 1.532(4) . ? 
C60 C62 1.534(4) . ? 
Si1 C9A 1.837(7) . ? 
Si1 C8 1.844(4) . ? 
Si1 C7A 1.853(7) . ? 
Si1 C7 1.873(4) . ? 
Si1 C9 1.874(5) . ? 
Si1 C8A 1.885(6) . ? 
Li1 O2T 1.901(5) . y 
Li1 O1T 1.904(5) . y 
Li1 O3T 1.908(5) . y 
Li1 Cl1 2.392(4) 1_655 y 
Cl1 Li1 2.392(4) 1_455 ? 
O1T C1T 1.439(3) . ? 
O1T C4T 1.439(3) . ? 
C1T C2T 1.501(4) . ? 
C2T C3T 1.504(5) . ? 
C3T C4T 1.499(4) . ? 
O2T C8T 1.433(3) . ? 
O2T C5T 1.441(3) . ? 
C5T C6T 1.508(4) . ? 
C6T C7T 1.512(4) . ? 
C7T C8T 1.510(4) . ? 
O3T C9T 1.439(3) . ? 
O3T C12T 1.440(3) . ? 
C9T C10T 1.501(5) . ? 
C10T C11T 1.510(4) . ? 
C11T C12T 1.493(4) . ? 
  
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 Cl3 114.32(5) . . y 
N1 In1 Cl2 115.12(6) . . y 
Cl3 In1 Cl2 105.31(3) . . y 
N1 In1 Cl1 110.41(6) . . y 
Cl3 In1 Cl1 106.30(4) . . y 
Cl2 In1 Cl1 104.56(3) . . y 
C1 N1 Si1 120.51(14) . . ? 
C1 N1 In1 115.92(13) . . ? 
Si1 N1 In1 123.15(10) . . ? 
C6 C1 C2 119.6(2) . . ? 
C6 C1 N1 119.7(2) . . ? 
C2 C1 N1 120.7(2) . . ? 
C3 C2 C1 118.9(2) . . ? 
C3 C2 C20 119.1(2) . . ? 
C1 C2 C20 122.0(2) . . ? 
C4 C3 C2 121.6(2) . . ? 
C3 C4 C5 119.3(2) . . ? 
C4 C5 C6 121.6(2) . . ? 
C5 C6 C1 119.0(2) . . ? 
C5 C6 C60 119.7(2) . . ? 
C1 C6 C60 121.2(2) . . ? 
C2 C20 C22 110.8(2) . . ? 
C2 C20 C21 112.5(2) . . ? 
C22 C20 C21 110.3(2) . . ? 
C6 C60 C61 113.4(2) . . ? 
C6 C60 C62 110.1(2) . . ? 
C61 C60 C62 109.7(2) . . ? 
N1 Si1 C9A 111.9(3) . . ? 
N1 Si1 C8 111.40(16) . . ? 
C9A Si1 C8 131.3(3) . . ? 
N1 Si1 C7A 111.8(3) . . ? 
C9A Si1 C7A 107.8(5) . . ? 
C8 Si1 C7A 75.1(4) . . ? 
N1 Si1 C7 110.45(17) . . ? 
C9A Si1 C7 74.7(4) . . ? 
C8 Si1 C7 109.5(3) . . ? 
C7A Si1 C7 37.2(4) . . ? 
N1 Si1 C9 112.23(17) . . ? 
C9A Si1 C9 32.5(3) . . ? 
C8 Si1 C9 108.5(2) . . ? 
C7A Si1 C9 130.2(3) . . ? 
C7 Si1 C9 104.6(3) . . ? 
N1 Si1 C8A 107.9(2) . . ? 
C9A Si1 C8A 110.4(4) . . ? 
C8 Si1 C8A 33.4(3) . . ? 
C7A Si1 C8A 106.9(4) . . ? 
C7 Si1 C8A 135.6(3) . . ? 
C9 Si1 C8A 80.2(3) . . ? 
O2T Li1 O1T 104.1(2) . . y 
O2T Li1 O3T 109.4(2) . . y 
O1T Li1 O3T 111.9(2) . . y 
O2T Li1 Cl1 107.0(2) . 1_655 y 
O1T Li1 Cl1 114.4(2) . 1_655 y 
O3T Li1 Cl1 109.7(2) . 1_655 y 
Li1 Cl1 In1 116.30(11) 1_455 . y 
C1T O1T C4T 109.9(2) . . ? 
C1T O1T Li1 125.4(2) . . ? 
C4T O1T Li1 123.7(2) . . ? 
O1T C1T C2T 105.2(2) . . ? 
C1T C2T C3T 102.7(3) . . ? 
C4T C3T C2T 103.0(3) . . ? 
O1T C4T C3T 105.6(2) . . ? 
C8T O2T C5T 107.3(2) . . ? 
C8T O2T Li1 123.5(2) . . ? 
C5T O2T Li1 127.6(2) . . ? 
O2T C5T C6T 107.0(2) . . ? 
C5T C6T C7T 105.2(2) . . ? 
C8T C7T C6T 102.9(2) . . ? 
O2T C8T C7T 104.5(2) . . ? 
C9T O3T C12T 109.6(2) . . ? 
C9T O3T Li1 127.0(2) . . ? 
C12T O3T Li1 123.5(2) . . ? 
O3T C9T C10T 106.1(2) . . ? 
C9T C10T C11T 103.5(2) . . ? 
C12T C11T C10T 102.6(2) . . ? 
O3T C12T C11T 106.0(2) . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.642 
_refine_diff_density_min   -0.811 
_refine_diff_density_rms    0.067