# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 1145/215

data_xray 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 1999-06-04 at 14:57:27
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1beta3
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : mark1 dreduc struct psi_scan difabs
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_structural            'C50 H80 O8 IN2'
_chemical_formula_sum                   'C21 H27 Cl3 In N3'
_chemical_formula_weight                542.63
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_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                          9.7330(10)
_cell_length_b                          20.826(2)
_cell_length_c                          25.311(3)
_cell_angle_alpha                       74.970(10)
_cell_angle_beta                        83.31(2)
_cell_angle_gamma                       89.26(2)
_cell_volume                            4920.5(9)
_cell_formula_units_Z                   8
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           25
_cell_measurement_theta_min             8.12
_cell_measurement_theta_max             12.49
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              plate
_exptl_crystal_colour                   'tranparent, orange'
_exptl_crystal_size_max                 0.4
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.2
_exptl_crystal_density_diffrn           1.465
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2192
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.298
_exptl_absorpt_factor_muR               0.237
_exptl_absorpt_correction_type          psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_absorpt_correction_T_min         0.4953
_exptl_absorpt_correction_T_max         0.7873
_exptl_absorpt_correction_T_ave         0.616
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_detector                        'scintillation LiI'
_diffrn_detector_dtime                  1.195
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_ub_11             -0.4485E-2
_diffrn_orient_matrix_ub_12             0.47432E-1
_diffrn_orient_matrix_ub_13             0.1695E-2
_diffrn_orient_matrix_ub_21             -0.00571
_diffrn_orient_matrix_ub_22             -0.14765E-1
_diffrn_orient_matrix_ub_23             0.04108
_diffrn_orient_matrix_ub_31             0.103204
_diffrn_orient_matrix_ub_32             0.00214
_diffrn_orient_matrix_ub_33             -0.2492E-2
_diffrn_measurement_device              '\k-geometry diffractometer'
_diffrn_measurement_device_type         'Enraf Nonius CAD4'
_diffrn_measurement_method              'non-profiled omega/2theta scans'
_diffrn_standards_number                2
_diffrn_standards_interval_time         60
_diffrn_standards_decay_%               7
_diffrn_standards_decay_corr_max        1.255
_diffrn_standards_decay_corr_min        0.965
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
1 -8 -1
1 2 10
 
_diffrn_reflns_number                   17345
_diffrn_reflns_av_R_equivalents         0
_diffrn_reflns_av_sigmaI/netI           0.1788
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -23
_diffrn_reflns_limit_k_max              24
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              30
_diffrn_reflns_theta_min                1.01
_diffrn_reflns_theta_max                25.06
_diffrn_reflns_theta_full               25.06
_diffrn_measured_fraction_theta_full
                                        0.993
_diffrn_measured_fraction_theta_max
                                        0.993
_reflns_number_total                    17345
_reflns_number_gt                       5497
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'CAD4/PC(Enraf Nonius, 1992)'
_computing_cell_refinement              'CAD4/PC(Enraf Nonius, 1992)'
_computing_data_reduction               'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_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
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            SHELXL
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef              0.00041(14)
_refine_ls_number_reflns                17345
_refine_ls_number_parameters            883
_refine_ls_number_restraints            312
_refine_ls_R_factor_all                 0.2443
_refine_ls_R_factor_gt                  0.0953
_refine_ls_wR_factor_ref                0.3465
_refine_ls_wR_factor_gt                 0.2874
_refine_ls_goodness_of_fit_ref          0.825
_refine_ls_restrained_S_all             0.818
_refine_ls_shift/su_max                 8.621
_refine_ls_shift/su_mean                0.322
_refine_diff_density_max                0.96
_refine_diff_density_min                -0.892
_refine_diff_density_rms                0.134
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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 0.18697(17) 0.19004(8) 0.20330(6) 0.0766(5) Uani 1 1 d U . .
Cl1 Cl -0.0270(8) 0.1287(4) 0.2428(3) 0.128(3) Uani 1 1 d U . .
Cl2 Cl 0.3411(7) 0.1078(3) 0.2525(3) 0.1003(18) Uani 1 1 d U . .
Cl3 Cl 0.0641(6) 0.2795(3) 0.1430(3) 0.0980(17) Uani 1 1 d U . .
N1 N 0.2160(14) 0.1389(6) 0.1332(4) 0.079(4) Uani 1 1 d GU . .
C1 C 0.2313(15) 0.1740(4) 0.0781(5) 0.085(6) Uani 1 1 d GU . .
H1 H 0.2362 0.2202 0.0685 0.18(6) Uiso 1 1 calc R . .
C2 C 0.2391(17) 0.1401(6) 0.0372(4) 0.100(8) Uani 1 1 d GU . .
H2 H 0.2493 0.1636 0.0003 0.18(6) Uiso 1 1 calc R . .
C3 C 0.2317(16) 0.0710(6) 0.0515(5) 0.082(6) Uani 1 1 d GU . .
C4 C 0.2165(16) 0.0359(4) 0.1067(6) 0.089(6) Uani 1 1 d GU . .
H4 H 0.2115 -0.0103 0.1163 0.18(6) Uiso 1 1 calc R . .
C5 C 0.2086(15) 0.0698(6) 0.1475(4) 0.088(6) Uani 1 1 d GU . .
H5 H 0.1984 0.0463 0.1844 0.18(6) Uiso 1 1 calc R . .
C6 C 0.239(6) 0.0327(14) 0.0088(12) 0.21(2) Uani 1 1 d U . .
H6A H 0.3294 0.013 0.0078 0.258 Uiso 1 1 calc R . .
H6B H 0.1723 -0.0039 0.0228 0.258 Uiso 1 1 calc R . .
C7 C 0.220(7) 0.057(2) -0.0389(17) 0.35(4) Uani 1 1 d U . .
H7A H 0.1507 0.0317 -0.049 0.525 Uiso 1 1 calc R . .
H7B H 0.3048 0.0574 -0.0624 0.525 Uiso 1 1 calc R . .
H7C H 0.1891 0.1021 -0.0429 0.525 Uiso 1 1 calc R . .
N2 N 0.3935(10) 0.2518(5) 0.1643(5) 0.069(3) Uani 1 1 d GU . .
C8 C 0.3864(11) 0.3204(6) 0.1560(5) 0.074(5) Uani 1 1 d GU . .
H8 H 0.3027 0.3397 0.1643 0.32(11) Uiso 1 1 calc R . .
C9 C 0.5042(14) 0.3600(5) 0.1352(6) 0.084(5) Uani 1 1 d GU . .
H9 H 0.4995 0.4059 0.1297 0.32(11) Uiso 1 1 calc R . .
C10 C 0.6292(11) 0.3311(7) 0.1228(6) 0.087(6) Uani 1 1 d GU . .
C11 C 0.6364(10) 0.2625(7) 0.1311(6) 0.094(6) Uani 1 1 d GU . .
H11 H 0.72 0.2432 0.1228 0.32(11) Uiso 1 1 calc R . .
C12 C 0.5185(13) 0.2229(5) 0.1518(6) 0.086(6) Uani 1 1 d GU . .
H12 H 0.5233 0.1771 0.1574 0.32(11) Uiso 1 1 calc R . .
C13 C 0.763(3) 0.3717(15) 0.1015(13) 0.126(9) Uani 1 1 d U . .
H13A H 0.7548 0.4129 0.1127 0.152 Uiso 1 1 calc R . .
H13B H 0.8383 0.3471 0.119 0.152 Uiso 1 1 calc R . .
C14 C 0.797(3) 0.3867(19) 0.0450(13) 0.180(17) Uani 1 1 d U . .
H14A H 0.7714 0.3499 0.0317 0.27 Uiso 1 1 calc R . .
H14B H 0.8946 0.3952 0.0361 0.27 Uiso 1 1 calc R . .
H14C H 0.7478 0.4254 0.028 0.27 Uiso 1 1 calc R . .
N3 N 0.1845(14) 0.2487(6) 0.2686(5) 0.081(4) Uani 1 1 d GU . .
C15 C 0.2906(13) 0.2429(7) 0.3017(6) 0.093(6) Uani 1 1 d GU . .
H15 H 0.364 0.2148 0.2976 0.32(10) Uiso 1 1 calc R . .
C16 C 0.2870(14) 0.2788(8) 0.3411(6) 0.103(7) Uani 1 1 d GU . .
H16 H 0.358 0.2749 0.3633 0.32(10) Uiso 1 1 calc R . .
C17 C 0.1773(16) 0.3207(7) 0.3472(5) 0.091(6) Uani 1 1 d GU . .
C18 C 0.0712(13) 0.3266(7) 0.3140(6) 0.096(6) Uani 1 1 d GU . .
H18 H -0.0022 0.3546 0.3181 0.32(10) Uiso 1 1 calc R . .
C19 C 0.0748(12) 0.2906(7) 0.2747(5) 0.088(6) Uani 1 1 d GU . .
H19 H 0.0038 0.2945 0.2525 0.32(10) Uiso 1 1 calc R . .
C20 C 0.172(3) 0.3579(13) 0.3918(10) 0.108(8) Uani 1 1 d U . .
H20A H 0.2651 0.3657 0.3989 0.129 Uiso 1 1 calc R . .
H20B H 0.1296 0.4007 0.3791 0.129 Uiso 1 1 calc R . .
C21 C 0.093(4) 0.3208(16) 0.4423(12) 0.170(15) Uani 1 1 d U . .
H21A H -0.0037 0.3232 0.4381 0.254 Uiso 1 1 calc R . .
H21B H 0.1102 0.3394 0.472 0.254 Uiso 1 1 calc R . .
H21C H 0.1207 0.2752 0.4504 0.254 Uiso 1 1 calc R . .
In2 In 0.75740(16) 0.20510(8) -0.09333(7) 0.0779(5) Uani 1 1 d U . .
Cl4 Cl 0.8981(7) 0.2941(3) -0.0757(3) 0.1033(19) Uani 1 1 d U . .
Cl5 Cl 0.9552(7) 0.1412(3) -0.1145(3) 0.116(2) Uani 1 1 d U . .
Cl6 Cl 0.5886(7) 0.1265(3) -0.1089(3) 0.0973(17) Uani 1 1 d U . .
N4 N 0.7625(13) 0.2643(6) -0.1830(4) 0.078(3) Uani 1 1 d GU . .
C22 C 0.7640(15) 0.2290(5) -0.2227(6) 0.087(6) Uani 1 1 d GU . .
H22 H 0.7505 0.1831 -0.2121 0.42(13) Uiso 1 1 calc R . .
C23 C 0.7856(17) 0.2622(8) -0.2782(5) 0.097(7) Uani 1 1 d GU . .
H23 H 0.7866 0.2386 -0.3048 0.42(13) Uiso 1 1 calc R . .
C24 C 0.8058(17) 0.3308(8) -0.2941(4) 0.097(7) Uani 1 1 d GU . .
C25 C 0.8043(16) 0.3662(5) -0.2544(6) 0.094(6) Uani 1 1 d GU . .
H25 H 0.8178 0.4121 -0.265 0.42(13) Uiso 1 1 calc R . .
C26 C 0.7827(15) 0.3329(6) -0.1988(5) 0.098(7) Uani 1 1 d GU . .
H26 H 0.7817 0.3566 -0.1723 0.42(13) Uiso 1 1 calc R . .
C27 C 0.825(4) 0.3676(16) -0.3548(11) 0.143(12) Uani 1 1 d U . .
H27A H 0.7362 0.3868 -0.3635 0.171 Uiso 1 1 calc R . .
H27B H 0.8884 0.4044 -0.3588 0.171 Uiso 1 1 calc R . .
C28 C 0.867(8) 0.339(2) -0.3916(15) 0.38(5) Uani 1 1 d U . .
H28A H 0.9438 0.3118 -0.3806 0.572 Uiso 1 1 calc R . .
H28B H 0.8945 0.3719 -0.4254 0.572 Uiso 1 1 calc R . .
H28C H 0.7931 0.3118 -0.3968 0.572 Uiso 1 1 calc R . .
N5 N 0.5630(10) 0.2642(5) -0.0707(4) 0.074(3) Uani 1 1 d GU . .
C29 C 0.4463(12) 0.2691(6) -0.0983(4) 0.080(6) Uani 1 1 d GU . .
H29 H 0.4476 0.2527 -0.1292 0.22(5) Uiso 1 1 calc R . .
C30 C 0.3277(10) 0.2984(5) -0.0797(4) 0.080(5) Uani 1 1 d GU . .
H30 H 0.2497 0.3017 -0.0982 0.22(5) Uiso 1 1 calc R . .
C31 C 0.3258(8) 0.3229(4) -0.0335(3) 0.074(5) Uani 1 1 d GU . .
C32 C 0.4424(11) 0.3181(6) -0.0059(4) 0.085(6) Uani 1 1 d GU . .
H32 H 0.4411 0.3345 0.025 0.22(5) Uiso 1 1 calc R . .
C33 C 0.5610(9) 0.2887(6) -0.0245(5) 0.076(5) Uani 1 1 d GU . .
H33 H 0.639 0.2855 -0.006 0.22(5) Uiso 1 1 calc R . .
C34 C 0.1912(11) 0.3535(7) -0.0121(5) 0.100(7) Uani 1 1 d GU . .
H34A H 0.1116 0.3278 -0.0153 0.121 Uiso 1 1 calc R . .
H34B H 0.1922 0.3523 0.0264 0.121 Uiso 1 1 calc R . .
C35 C 0.1801(15) 0.4256(7) -0.0459(7) 0.140(12) Uani 1 1 d GU . .
H35A H 0.2266 0.4546 -0.0296 0.21 Uiso 1 1 calc R . .
H35B H 0.0844 0.4372 -0.0463 0.21 Uiso 1 1 calc R . .
H35C H 0.2222 0.4301 -0.0829 0.21 Uiso 1 1 calc R . .
N6 N 0.7390(13) 0.1537(6) -0.0004(4) 0.080(4) Uani 1 1 d GU . .
C36 C 0.6172(11) 0.1198(7) 0.0253(6) 0.083(5) Uani 1 1 d GU . .
H36 H 0.5426 0.1198 0.0054 0.22(5) Uiso 1 1 calc R . .
C37 C 0.6067(13) 0.0859(7) 0.0807(6) 0.092(6) Uani 1 1 d GU . .
H37 H 0.5252 0.0632 0.0979 0.22(5) Uiso 1 1 calc R . .
C38 C 0.7181(17) 0.0860(8) 0.1104(4) 0.105(7) Uani 1 1 d GU . .
C39 C 0.8399(14) 0.1199(8) 0.0847(6) 0.104(7) Uani 1 1 d GU . .
H39 H 0.9145 0.1199 0.1046 0.22(5) Uiso 1 1 calc R . .
C40 C 0.8504(11) 0.1538(7) 0.0293(6) 0.091(6) Uani 1 1 d GU . .
H40 H 0.9319 0.1764 0.0121 0.22(5) Uiso 1 1 calc R . .
C41 C 0.714(4) 0.0469(16) 0.1708(11) 0.146(11) Uani 1 1 d U . .
H41A H 0.8016 0.0242 0.1749 0.175 Uiso 1 1 calc R . .
H41B H 0.7103 0.0788 0.1928 0.175 Uiso 1 1 calc R . .
C42 C 0.603(4) -0.0027(17) 0.1949(13) 0.181(16) Uani 1 1 d U . .
H42A H 0.5248 0.0081 0.1745 0.271 Uiso 1 1 calc R . .
H42B H 0.5763 -0.0025 0.2326 0.271 Uiso 1 1 calc R . .
H42C H 0.6352 -0.046 0.1933 0.271 Uiso 1 1 calc R . .
In3 In 0.30505(17) 0.51398(8) -0.28029(7) 0.0811(5) Uani 1 1 d U . .
Cl7 Cl 0.4871(7) 0.5137(3) -0.3553(2) 0.0992(18) Uani 1 1 d U . .
Cl8 Cl 0.1083(7) 0.5104(4) -0.3316(3) 0.115(2) Uani 1 1 d U . .
Cl9 Cl 0.1556(7) 0.5201(3) -0.1970(3) 0.0997(18) Uani 1 1 d U . .
N7 N 0.3189(13) 0.6270(5) -0.3049(5) 0.078(3) Uani 1 1 d GU . .
C43 C 0.3168(16) 0.6636(7) -0.2660(4) 0.108(8) Uani 1 1 d GU . .
H43 H 0.322 0.6421 -0.2292 0.41(12) Uiso 1 1 calc R . .
C44 C 0.3067(17) 0.7325(7) -0.2822(6) 0.109(8) Uani 1 1 d GU . .
H44 H 0.3053 0.7569 -0.2562 0.41(12) Uiso 1 1 calc R . .
C45 C 0.2989(15) 0.7647(5) -0.3372(7) 0.092(6) Uani 1 1 d GU . .
C46 C 0.3010(16) 0.7281(7) -0.3760(5) 0.091(6) Uani 1 1 d GU . .
H46 H 0.2957 0.7496 -0.4128 0.41(12) Uiso 1 1 calc R . .
C47 C 0.3110(15) 0.6592(7) -0.3599(5) 0.101(7) Uani 1 1 d GU . .
H47 H 0.3124 0.6347 -0.3859 0.41(12) Uiso 1 1 calc R . .
C48 C 0.280(3) 0.8385(13) -0.3544(13) 0.134(10) Uani 1 1 d U . .
H48A H 0.2674 0.8511 -0.3931 0.161 Uiso 1 1 calc R . .
H48B H 0.1961 0.8491 -0.334 0.161 Uiso 1 1 calc R . .
C49 C 0.388(4) 0.8766(15) -0.3466(17) 0.188(17) Uani 1 1 d U . .
H49A H 0.4064 0.8624 -0.309 0.281 Uiso 1 1 calc R . .
H49B H 0.3621 0.9225 -0.355 0.281 Uiso 1 1 calc R . .
H49C H 0.4688 0.8714 -0.3704 0.281 Uiso 1 1 calc R . .
N8 N 0.3017(13) 0.4011(5) -0.2516(5) 0.082(4) Uani 1 1 d GU . .
C50 C 0.1817(11) 0.3670(6) -0.2239(6) 0.087(6) Uani 1 1 d GU . .
H50 H 0.1051 0.3903 -0.2141 0.20(6) Uiso 1 1 calc R . .
C51 C 0.1763(12) 0.2979(6) -0.2109(6) 0.091(6) Uani 1 1 d GU . .
H51 H 0.096 0.2751 -0.1923 0.20(6) Uiso 1 1 calc R . .
C52 C 0.2908(15) 0.2629(5) -0.2255(6) 0.077(5) Uani 1 1 d GU . .
C53 C 0.4107(12) 0.2971(6) -0.2532(6) 0.095(7) Uani 1 1 d GU . .
H53 H 0.4873 0.2737 -0.263 0.20(6) Uiso 1 1 calc R . .
C54 C 0.4162(10) 0.3661(6) -0.2663(5) 0.084(6) Uani 1 1 d GU . .
H54 H 0.4965 0.3889 -0.2848 0.20(6) Uiso 1 1 calc R . .
C55 C 0.283(3) 0.1865(11) -0.2102(11) 0.108(7) Uani 1 1 d U . .
H55A H 0.3757 0.1689 -0.2137 0.129 Uiso 1 1 calc R . .
H55B H 0.2424 0.1697 -0.1723 0.129 Uiso 1 1 calc R . .
C56 C 0.195(3) 0.1647(12) -0.2492(13) 0.144(11) Uani 1 1 d U . .
H56A H 0.1145 0.192 -0.2536 0.216 Uiso 1 1 calc R . .
H56B H 0.1663 0.1191 -0.2339 0.216 Uiso 1 1 calc R . .
H56C H 0.2481 0.1695 -0.2844 0.216 Uiso 1 1 calc R . .
N9 N 0.4882(12) 0.5066(6) -0.2251(5) 0.079(4) Uani 1 1 d GU . .
C57 C 0.4673(11) 0.4662(6) -0.1716(5) 0.082(5) Uani 1 1 d GU . .
H57 H 0.3817 0.4454 -0.1579 0.13(4) Uiso 1 1 calc R . .
C58 C 0.5741(14) 0.4570(6) -0.1386(4) 0.077(5) Uani 1 1 d GU . .
H58 H 0.5601 0.43 -0.1027 0.13(4) Uiso 1 1 calc R . .
C59 C 0.7019(12) 0.4881(7) -0.1590(5) 0.079(5) Uani 1 1 d GU . .
C60 C 0.7229(10) 0.5284(7) -0.2126(6) 0.089(6) Uani 1 1 d GU . .
H60 H 0.8084 0.5492 -0.2263 0.13(4) Uiso 1 1 calc R . .
C61 C 0.6160(14) 0.5376(6) -0.2456(4) 0.094(6) Uani 1 1 d GU . .
H61 H 0.6301 0.5646 -0.2814 0.13(4) Uiso 1 1 calc R . .
C62 C 0.819(2) 0.4776(12) -0.1205(10) 0.095(6) Uani 1 1 d U . .
H62A H 0.7958 0.4383 -0.0905 0.114 Uiso 1 1 calc R . .
H62B H 0.9043 0.4693 -0.1411 0.114 Uiso 1 1 calc R . .
C63 C 0.841(4) 0.5321(14) -0.0979(14) 0.158(13) Uani 1 1 d U . .
H63A H 0.84 0.573 -0.1261 0.236 Uiso 1 1 calc R . .
H63B H 0.9286 0.5277 -0.0837 0.236 Uiso 1 1 calc R . .
H63C H 0.7686 0.5323 -0.0686 0.236 Uiso 1 1 calc R . .
In4 In 0.5307(2) 0.17390(10) -0.43658(7) 0.0973(6) Uani 1 1 d U . .
Cl10 Cl 0.5705(8) 0.1592(4) -0.3405(3) 0.115(2) Uani 1 1 d U . .
Cl11 Cl 0.4413(7) 0.1850(4) -0.5262(3) 0.108(2) Uani 1 1 d U . .
Cl12 Cl 0.7607(7) 0.2181(4) -0.4746(3) 0.133(3) Uani 1 1 d U . .
N10 N 0.6108(15) 0.0662(7) -0.4368(8) 0.111(5) Uani 1 1 d GU . .
C64 C 0.6387(19) 0.0520(9) -0.4876(6) 0.127(9) Uani 1 1 d GU . .
H64 H 0.606 0.0795 -0.5186 0.52(13) Uiso 1 1 calc R . .
C65 C 0.716(2) -0.0034(10) -0.4922(7) 0.140(10) Uani 1 1 d GU . .
H65 H 0.7342 -0.013 -0.5262 0.52(13) Uiso 1 1 calc R . .
C66 C 0.7645(18) -0.0446(8) -0.4459(10) 0.126(9) Uani 1 1 d GU . .
C67 C 0.737(2) -0.0304(9) -0.3951(8) 0.137(9) Uani 1 1 d GU . .
H67 H 0.7693 -0.0579 -0.3641 0.52(13) Uiso 1 1 calc R . .
C68 C 0.660(2) 0.0251(10) -0.3905(6) 0.146(11) Uani 1 1 d GU . .
H68 H 0.6411 0.0346 -0.3565 0.52(13) Uiso 1 1 calc R . .
C69 C 0.862(4) -0.0992(17) -0.4568(14) 0.161(14) Uani 1 1 d U . .
H69A H 0.8057 -0.1368 -0.4579 0.193 Uiso 1 1 calc R . .
H69B H 0.9125 -0.0827 -0.4931 0.193 Uiso 1 1 calc R . .
C70 C 0.954(4) -0.121(2) -0.421(2) 0.27(3) Uani 1 1 d U . .
H70A H 1.0256 -0.0883 -0.4267 0.398 Uiso 1 1 calc R . .
H70B H 0.9934 -0.1615 -0.4276 0.398 Uiso 1 1 calc R . .
H70C H 0.9085 -0.1299 -0.3844 0.398 Uiso 1 1 calc R . .
N11 N 0.4486(15) 0.2792(6) -0.4416(6) 0.093(4) Uani 1 1 d GU . .
C71 C 0.4685(16) 0.3254(9) -0.4926(5) 0.112(7) Uani 1 1 d GU . .
H71 H 0.5174 0.3139 -0.5225 0.46(15) Uiso 1 1 calc R . .
C72 C 0.416(2) 0.3889(8) -0.4988(5) 0.122(8) Uani 1 1 d GU . .
H72 H 0.4289 0.4199 -0.5329 0.46(15) Uiso 1 1 calc R . .
C73 C 0.3425(18) 0.4061(6) -0.4541(8) 0.110(7) Uani 1 1 d GU . .
C74 C 0.3226(18) 0.3599(9) -0.4031(6) 0.118(8) Uani 1 1 d GU . .
H74 H 0.2737 0.3714 -0.3732 0.46(15) Uiso 1 1 calc R . .
C75 C 0.3756(18) 0.2964(7) -0.3969(5) 0.115(8) Uani 1 1 d GU . .
H75 H 0.3622 0.2655 -0.3628 0.46(15) Uiso 1 1 calc R . .
C76 C 0.277(5) 0.4758(16) -0.4653(12) 0.176(16) Uani 1 1 d U . .
H76A H 0.2189 0.4767 -0.4317 0.211 Uiso 1 1 calc R . .
H76B H 0.3524 0.5071 -0.469 0.211 Uiso 1 1 calc R . .
C77 C 0.211(9) 0.499(3) -0.501(3) 0.46(6) Uani 1 1 d U . .
H77A H 0.2537 0.4899 -0.5345 0.683 Uiso 1 1 calc R . .
H77B H 0.2065 0.5461 -0.5059 0.683 Uiso 1 1 calc R . .
H77C H 0.1195 0.4798 -0.4923 0.683 Uiso 1 1 calc R . .
N12 N 0.3125(12) 0.1310(7) -0.3997(6) 0.092(4) Uani 1 1 d GU . .
C78 C 0.2992(14) 0.0720(7) -0.3583(6) 0.101(6) Uani 1 1 d GU . .
H78 H 0.3776 0.0488 -0.3472 0.21(6) Uiso 1 1 calc R . .
C79 C 0.1687(18) 0.0477(7) -0.3334(6) 0.109(7) Uani 1 1 d GU . .
H79 H 0.1598 0.0082 -0.3057 0.21(6) Uiso 1 1 calc R . .
C80 C 0.0515(13) 0.0823(9) -0.3500(7) 0.110(7) Uani 1 1 d GU . .
C81 C 0.0648(13) 0.1414(8) -0.3914(7) 0.110(7) Uani 1 1 d GU . .
H81 H -0.0137 0.1646 -0.4025 0.21(6) Uiso 1 1 calc R . .
C82 C 0.1953(17) 0.1657(6) -0.4163(6) 0.104(7) Uani 1 1 d GU . .
H82 H 0.2042 0.2052 -0.444 0.21(6) Uiso 1 1 calc R . .
C83 C -0.091(3) 0.0545(16) -0.3177(14) 0.141(10) Uani 1 1 d U . .
H83A H -0.1638 0.0714 -0.3405 0.169 Uiso 1 1 calc R . .
H83B H -0.0924 0.0065 -0.3105 0.169 Uiso 1 1 calc R . .
C84 C -0.121(3) 0.0724(14) -0.2654(13) 0.144(12) Uani 1 1 d U . .
H84A H -0.068 0.045 -0.2386 0.216 Uiso 1 1 calc R . .
H84B H -0.2176 0.0657 -0.2527 0.216 Uiso 1 1 calc R . .
H84C H -0.0959 0.1183 -0.2706 0.216 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 0.0784(10) 0.0773(10) 0.0755(10) -0.0260(8) 0.0002(8) -0.0032(8)
Cl1 0.106(5) 0.139(6) 0.141(6) -0.062(5) 0.038(4) -0.046(4)
Cl2 0.130(5) 0.085(4) 0.085(4) -0.020(3) -0.020(4) 0.016(3)
Cl3 0.088(4) 0.113(4) 0.101(4) -0.041(3) -0.019(3) 0.024(3)
N1 0.094(11) 0.063(7) 0.076(6) -0.015(6) 0.002(7) -0.013(7)
C1 0.115(17) 0.068(10) 0.072(7) -0.023(7) -0.001(13) -0.004(12)
C2 0.14(2) 0.080(9) 0.087(10) -0.037(9) -0.002(15) -0.027(15)
C3 0.099(15) 0.076(9) 0.086(9) -0.039(8) -0.038(13) 0.026(12)
C4 0.109(17) 0.088(11) 0.082(9) -0.034(8) -0.026(13) -0.010(13)
C5 0.120(18) 0.068(8) 0.082(10) -0.024(7) -0.022(13) -0.017(13)
C6 0.48(8) 0.084(16) 0.084(13) -0.046(14) 0.00(3) 0.04(3)
C7 0.66(11) 0.32(6) 0.17(3) -0.17(3) -0.24(6) 0.29(7)
N2 0.070(6) 0.079(7) 0.067(9) -0.035(6) -0.001(6) 0.008(5)
C8 0.070(10) 0.071(8) 0.082(14) -0.020(10) -0.011(10) 0.007(6)
C9 0.082(11) 0.093(11) 0.076(14) -0.024(12) 0.003(11) -0.002(7)
C10 0.073(10) 0.105(11) 0.084(14) -0.029(13) -0.002(11) -0.002(9)
C11 0.065(9) 0.106(11) 0.12(2) -0.033(15) -0.028(11) 0.008(9)
C12 0.066(8) 0.093(11) 0.109(17) -0.046(13) -0.005(11) 0.017(7)
C13 0.088(13) 0.133(18) 0.15(2) -0.04(2) 0.015(18) -0.019(13)
C14 0.13(3) 0.24(4) 0.16(2) -0.04(3) 0.04(2) -0.11(3)
N3 0.094(11) 0.074(9) 0.069(8) -0.018(7) 0.009(6) -0.002(6)
C15 0.091(14) 0.094(16) 0.102(16) -0.043(12) -0.009(10) 0.007(11)
C16 0.116(17) 0.112(18) 0.087(16) -0.041(12) -0.006(12) 0.013(13)
C17 0.079(13) 0.110(17) 0.093(13) -0.056(13) 0.021(9) -0.021(10)
C18 0.109(16) 0.090(15) 0.100(17) -0.047(12) -0.007(12) 0.005(13)
C19 0.070(12) 0.097(16) 0.112(16) -0.055(12) 0.000(10) -0.009(9)
C20 0.13(2) 0.11(2) 0.097(16) -0.054(13) -0.010(13) 0.002(15)
C21 0.25(4) 0.17(3) 0.102(18) -0.08(2) 0.04(2) -0.05(3)
In2 0.0722(10) 0.0802(10) 0.0841(11) -0.0270(8) -0.0077(8) 0.0044(8)
Cl4 0.096(4) 0.101(4) 0.116(5) -0.031(4) -0.020(4) -0.013(3)
Cl5 0.102(4) 0.104(4) 0.129(5) -0.020(4) 0.016(4) 0.034(4)
Cl6 0.112(4) 0.086(4) 0.098(4) -0.032(3) -0.013(4) -0.015(3)
N4 0.062(9) 0.088(8) 0.086(6) -0.029(5) 0.003(6) 0.001(7)
C22 0.095(16) 0.083(11) 0.089(8) -0.028(8) -0.020(13) 0.016(12)
C23 0.109(18) 0.104(11) 0.085(8) -0.035(10) -0.018(14) -0.005(15)
C24 0.105(18) 0.097(11) 0.085(10) -0.020(8) -0.004(14) 0.012(14)
C25 0.101(17) 0.084(11) 0.098(10) -0.022(7) -0.011(14) 0.022(13)
C26 0.121(19) 0.078(8) 0.093(9) -0.025(7) -0.003(15) 0.008(13)
C27 0.17(3) 0.15(2) 0.090(11) -0.009(12) 0.02(2) 0.01(2)
C28 0.79(14) 0.20(4) 0.104(19) -0.04(3) 0.13(5) -0.03(6)
N5 0.078(6) 0.079(9) 0.066(8) -0.022(7) -0.006(6) 0.015(6)
C29 0.116(12) 0.074(12) 0.056(11) -0.017(9) -0.038(10) 0.041(12)
C30 0.072(10) 0.109(16) 0.059(11) -0.014(10) -0.024(9) 0.010(10)
C31 0.081(10) 0.071(11) 0.066(11) -0.014(9) -0.004(8) 0.003(9)
C32 0.094(12) 0.105(16) 0.068(12) -0.042(11) -0.018(10) 0.012(12)
C33 0.083(11) 0.088(14) 0.061(11) -0.025(9) -0.011(9) -0.001(10)
C34 0.089(12) 0.106(15) 0.107(18) -0.031(12) -0.005(13) 0.013(13)
C35 0.13(2) 0.15(2) 0.11(2) 0.006(17) 0.015(18) 0.077(19)
N6 0.059(8) 0.088(9) 0.092(6) -0.024(6) -0.011(5) 0.016(6)
C36 0.071(10) 0.091(15) 0.089(9) -0.027(10) -0.008(8) 0.006(9)
C37 0.071(11) 0.119(19) 0.085(11) -0.027(11) -0.002(9) 0.014(11)
C38 0.109(15) 0.15(2) 0.068(11) -0.042(11) -0.006(9) -0.006(14)
C39 0.088(14) 0.13(2) 0.101(11) -0.036(13) -0.028(11) 0.006(13)
C40 0.072(11) 0.115(18) 0.091(9) -0.037(11) -0.011(9) 0.005(11)
C41 0.19(3) 0.15(3) 0.091(14) -0.009(16) -0.045(16) -0.01(2)
C42 0.22(4) 0.19(3) 0.11(2) 0.03(2) -0.03(2) -0.02(2)
In3 0.0831(11) 0.0821(10) 0.0769(10) -0.0211(8) -0.0029(8) -0.0084(8)
Cl7 0.105(4) 0.107(4) 0.082(4) -0.024(3) 0.006(3) -0.006(4)
Cl8 0.103(4) 0.119(5) 0.132(5) -0.042(4) -0.035(4) -0.001(4)
Cl9 0.094(4) 0.101(4) 0.099(4) -0.030(3) 0.019(3) -0.003(3)
N7 0.064(9) 0.097(6) 0.071(8) -0.019(5) 0.000(7) 0.000(6)
C43 0.13(2) 0.095(9) 0.114(13) -0.043(10) -0.023(17) -0.004(16)
C44 0.13(2) 0.106(10) 0.088(10) -0.041(10) 0.025(15) -0.001(16)
C45 0.072(13) 0.099(10) 0.096(11) -0.027(8) 0.030(12) -0.020(11)
C46 0.091(15) 0.096(10) 0.085(11) -0.020(8) -0.012(13) 0.018(13)
C47 0.120(19) 0.085(8) 0.088(10) -0.006(8) -0.005(15) -0.009(14)
C48 0.15(3) 0.089(11) 0.15(2) -0.027(12) 0.05(2) -0.029(16)
C49 0.21(4) 0.090(18) 0.27(5) -0.05(3) -0.06(4) -0.01(2)
N8 0.063(8) 0.093(6) 0.090(11) -0.030(6) 0.007(6) -0.011(5)
C50 0.068(11) 0.081(8) 0.117(18) -0.041(12) 0.004(11) -0.016(8)
C51 0.082(12) 0.084(8) 0.111(18) -0.044(13) 0.014(12) -0.011(9)
C52 0.077(11) 0.076(9) 0.075(13) -0.017(10) -0.004(10) 0.001(7)
C53 0.082(12) 0.091(8) 0.103(17) -0.021(13) 0.013(12) -0.009(9)
C54 0.076(11) 0.090(8) 0.079(14) -0.015(12) 0.010(11) -0.005(8)
C55 0.119(19) 0.075(9) 0.12(2) -0.024(14) 0.022(15) -0.006(10)
C56 0.19(3) 0.080(16) 0.18(3) -0.063(18) -0.02(2) 0.004(17)
N9 0.079(6) 0.077(9) 0.079(7) -0.017(7) -0.003(6) -0.010(7)
C57 0.094(12) 0.061(11) 0.084(10) -0.008(9) -0.006(8) -0.016(10)
C58 0.084(10) 0.066(12) 0.077(11) -0.019(9) 0.006(7) -0.006(9)
C59 0.079(9) 0.052(11) 0.103(12) -0.022(9) 0.010(8) 0.004(8)
C60 0.075(11) 0.083(14) 0.101(13) -0.020(10) 0.017(9) -0.022(11)
C61 0.077(11) 0.086(14) 0.109(14) -0.013(11) 0.008(8) -0.018(11)
C62 0.066(10) 0.106(16) 0.116(15) -0.043(13) 0.009(10) 0.030(11)
C63 0.19(3) 0.12(2) 0.19(3) -0.06(2) -0.09(3) 0.02(2)
In4 0.0944(13) 0.1217(15) 0.0800(11) -0.0337(11) -0.0097(10) -0.0046(11)
Cl10 0.126(5) 0.142(6) 0.088(4) -0.039(4) -0.035(4) 0.007(5)
Cl11 0.120(5) 0.131(5) 0.079(4) -0.036(4) -0.016(3) -0.003(4)
Cl12 0.094(4) 0.173(7) 0.131(6) -0.037(5) -0.004(4) -0.016(4)
N10 0.080(11) 0.145(8) 0.121(13) -0.055(9) -0.019(11) 0.013(7)
C64 0.14(3) 0.13(2) 0.132(15) -0.061(15) -0.026(19) 0.016(16)
C65 0.16(3) 0.12(2) 0.17(2) -0.068(18) -0.04(2) 0.024(16)
C66 0.102(19) 0.120(19) 0.18(2) -0.065(16) -0.041(19) -0.003(13)
C67 0.11(2) 0.14(2) 0.158(18) -0.042(17) 0.00(2) 0.021(16)
C68 0.15(3) 0.16(2) 0.143(17) -0.048(16) -0.04(2) 0.047(19)
C69 0.18(3) 0.17(3) 0.17(3) -0.09(2) -0.09(2) 0.07(2)
C70 0.25(5) 0.22(4) 0.39(7) -0.11(5) -0.21(5) 0.10(3)
N11 0.098(10) 0.115(7) 0.066(8) -0.021(6) -0.009(8) -0.023(7)
C71 0.13(2) 0.117(12) 0.082(11) -0.008(10) -0.015(14) -0.028(15)
C72 0.15(3) 0.117(14) 0.091(13) -0.018(12) -0.014(15) -0.024(16)
C73 0.11(2) 0.132(15) 0.088(13) -0.023(10) -0.036(13) -0.016(14)
C74 0.15(3) 0.111(15) 0.092(13) -0.023(10) -0.019(15) -0.003(15)
C75 0.16(3) 0.117(14) 0.081(11) -0.051(10) -0.019(13) 0.000(15)
C76 0.35(5) 0.109(19) 0.077(17) -0.037(13) -0.04(2) 0.02(2)
C77 0.71(15) 0.29(7) 0.48(11) -0.18(7) -0.39(10) 0.32(9)
N12 0.089(6) 0.094(10) 0.097(9) -0.033(8) -0.008(7) 0.005(7)
C78 0.091(10) 0.110(15) 0.098(18) -0.025(10) -0.005(12) 0.005(10)
C79 0.101(11) 0.111(16) 0.111(18) -0.024(12) -0.006(13) -0.008(11)
C80 0.085(10) 0.109(17) 0.14(2) -0.033(12) -0.010(12) -0.017(11)
C81 0.091(9) 0.112(17) 0.13(2) -0.031(12) -0.029(13) -0.014(12)
C82 0.098(8) 0.122(17) 0.091(16) -0.014(12) -0.030(12) -0.011(11)
C83 0.094(12) 0.15(3) 0.18(3) -0.045(19) 0.012(17) -0.025(16)
C84 0.13(3) 0.11(2) 0.18(3) -0.04(2) 0.03(2) -0.02(2)
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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 2.284(9) . ?
In1 N3 2.293(9) . ?
In1 N2 2.370(9) . ?
In1 Cl1 2.426(7) . ?
In1 Cl2 2.450(6) . ?
In1 Cl3 2.475(6) . ?
N1 C1 1.39 . ?
N1 C5 1.39 . ?
C1 C2 1.39 . ?
C1 H1 0.93 . ?
C2 C3 1.39 . ?
C2 H2 0.93 . ?
C3 C4 1.39 . ?
C3 C6 1.50(3) . ?
C4 C5 1.39 . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.22(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9601 . ?
N2 C8 1.39 . ?
N2 C12 1.39 . ?
C8 C9 1.39 . ?
C8 H8 0.93 . ?
C9 C10 1.39 . ?
C9 H9 0.93 . ?
C10 C11 1.39 . ?
C10 C13 1.53(3) . ?
C11 C12 1.39 . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.38(4) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
N3 C15 1.39 . ?
N3 C19 1.39 . ?
C15 C16 1.39 . ?
C15 H15 0.93 . ?
C16 C17 1.39 . ?
C16 H16 0.93 . ?
C17 C18 1.39 . ?
C17 C20 1.52(2) . ?
C18 C19 1.39 . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.45(3) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
In2 N4 2.279(10) . ?
In2 N6 2.304(10) . ?
In2 N5 2.341(8) . ?
In2 Cl5 2.413(6) . ?
In2 Cl6 2.468(6) . ?
In2 Cl4 2.480(6) . ?
N4 C22 1.39 . ?
N4 C26 1.39 . ?
C22 C23 1.39 . ?
C22 H22 0.93 . ?
C23 C24 1.39 . ?
C23 H23 0.93 . ?
C24 C25 1.39 . ?
C24 C27 1.52(3) . ?
C25 C26 1.39 . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.26(4) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 H28A 0.9639 . ?
C28 H28B 0.964 . ?
C28 H28C 0.964 . ?
N5 C29 1.39 . ?
N5 C33 1.39 . ?
C29 C30 1.39 . ?
C29 H29 0.93 . ?
C30 C31 1.39 . ?
C30 H30 0.93 . ?
C31 C32 1.39 . ?
C31 C34 1.5516 . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 H33 0.93 . ?
C34 C35 1.5318 . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
N6 C36 1.39 . ?
N6 C40 1.39 . ?
C36 C37 1.39 . ?
C36 H36 0.93 . ?
C37 C38 1.39 . ?
C37 H37 0.93 . ?
C38 C39 1.39 . ?
C38 C41 1.53(3) . ?
C39 C40 1.39 . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.47(4) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 H42A 0.9601 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9601 . ?
In3 N7 2.275(10) . ?
In3 N8 2.274(9) . ?
In3 N9 2.369(10) . ?
In3 Cl9 2.450(6) . ?
In3 Cl8 2.447(7) . ?
In3 Cl7 2.442(6) . ?
N7 C43 1.39 . ?
N7 C47 1.39 . ?
C43 C44 1.39 . ?
C43 H43 0.93 . ?
C44 C45 1.39 . ?
C44 H44 0.93 . ?
C45 C46 1.39 . ?
C45 C48 1.50(3) . ?
C46 C47 1.39 . ?
C46 H46 0.93 . ?
C47 H47 0.93 . ?
C48 C49 1.38(4) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C49 H49A 0.9604 . ?
C49 H49B 0.9604 . ?
C49 H49C 0.9604 . ?
N8 C50 1.39 . ?
N8 C54 1.39 . ?
C50 C51 1.39 . ?
C50 H50 0.93 . ?
C51 C52 1.39 . ?
C51 H51 0.93 . ?
C52 C53 1.39 . ?
C52 C55 1.54(2) . ?
C53 C54 1.39 . ?
C53 H53 0.93 . ?
C54 H54 0.93 . ?
C55 C56 1.54(3) . ?
C55 H55A 0.97 . ?
C55 H55B 0.97 . ?
C56 H56A 0.96 . ?
C56 H56B 0.96 . ?
C56 H56C 0.96 . ?
N9 C57 1.39 . ?
N9 C61 1.39 . ?
C57 C58 1.39 . ?
C57 H57 0.93 . ?
C58 C59 1.39 . ?
C58 H58 0.93 . ?
C59 C60 1.39 . ?
C59 C62 1.56(2) . ?
C60 C61 1.39 . ?
C60 H60 0.93 . ?
C61 H61 0.93 . ?
C62 C63 1.43(3) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 H63A 0.9601 . ?
C63 H63B 0.9601 . ?
C63 H63C 0.9601 . ?
In4 N11 2.302(12) . ?
In4 N12 2.309(11) . ?
In4 N10 2.365(13) . ?
In4 Cl12 2.424(7) . ?
In4 Cl10 2.447(6) . ?
In4 Cl11 2.477(6) . ?
N10 C64 1.39 . ?
N10 C68 1.39 . ?
C64 C65 1.39 . ?
C64 H64 0.93 . ?
C65 C66 1.39 . ?
C65 H65 0.93 . ?
C66 C67 1.39 . ?
C66 C69 1.53(3) . ?
C67 C68 1.39 . ?
C67 H67 0.93 . ?
C68 H68 0.93 . ?
C69 C70 1.33(4) . ?
C69 H69A 0.97 . ?
C69 H69B 0.97 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.9601 . ?
N11 C71 1.39 . ?
N11 C75 1.39 . ?
C71 C72 1.39 . ?
C71 H71 0.93 . ?
C72 C73 1.39 . ?
C72 H72 0.93 . ?
C73 C74 1.39 . ?
C73 C76 1.55(3) . ?
C74 C75 1.39 . ?
C74 H74 0.93 . ?
C75 H75 0.93 . ?
C76 C77 1.16(5) . ?
C76 H76A 0.97 . ?
C76 H76B 0.97 . ?
C77 H77A 0.9725 . ?
C77 H77B 0.9735 . ?
C77 H77C 0.9686 . ?
N12 C78 1.39 . ?
N12 C82 1.39 . ?
C78 C79 1.39 . ?
C78 H78 0.93 . ?
C79 C80 1.39 . ?
C79 H79 0.93 . ?
C80 C81 1.39 . ?
C80 C83 1.56(3) . ?
C81 C82 1.39 . ?
C81 H81 0.93 . ?
C82 H82 0.93 . ?
C83 C84 1.46(4) . ?
C83 H83A 0.97 . ?
C83 H83B 0.97 . ?
C84 H84A 0.96 . ?
C84 H84B 0.96 . ?
C84 H84C 0.96 . ?
 
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 N3 172.5(5) . . ?
N1 In1 N2 88.3(4) . . ?
N3 In1 N2 84.2(4) . . ?
N1 In1 Cl1 92.1(4) . . ?
N3 In1 Cl1 95.4(4) . . ?
N2 In1 Cl1 178.9(4) . . ?
N1 In1 Cl2 88.1(4) . . ?
N3 In1 Cl2 91.0(4) . . ?
N2 In1 Cl2 84.7(3) . . ?
Cl1 In1 Cl2 96.3(3) . . ?
N1 In1 Cl3 88.3(4) . . ?
N3 In1 Cl3 91.5(4) . . ?
N2 In1 Cl3 86.8(3) . . ?
Cl1 In1 Cl3 92.2(3) . . ?
Cl2 In1 Cl3 170.9(2) . . ?
C1 N1 C5 120 . . ?
C1 N1 In1 122.6(6) . . ?
C5 N1 In1 117.3(6) . . ?
C2 C1 N1 120 . . ?
C2 C1 H1 120 . . ?
N1 C1 H1 120 . . ?
C1 C2 C3 120 . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 C6 118.4(14) . . ?
C2 C3 C6 121.6(14) . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 N1 120 . . ?
C4 C5 H5 120 . . ?
N1 C5 H5 120 . . ?
C7 C6 C3 123(3) . . ?
C7 C6 H6A 107 . . ?
C3 C6 H6A 106.6 . . ?
C7 C6 H6B 106 . . ?
C3 C6 H6B 106.2 . . ?
H6A C6 H6B 106.5 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.8 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
C8 N2 C12 120 . . ?
C8 N2 In1 116.4(6) . . ?
C12 N2 In1 123.6(6) . . ?
C9 C8 N2 120 . . ?
C9 C8 H8 120 . . ?
N2 C8 H8 120 . . ?
C8 C9 C10 120 . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C11 C10 C9 120 . . ?
C11 C10 C13 117.5(15) . . ?
C9 C10 C13 122.5(15) . . ?
C10 C11 C12 120 . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 N2 120 . . ?
C11 C12 H12 120 . . ?
N2 C12 H12 120 . . ?
C14 C13 C10 115(2) . . ?
C14 C13 H13A 108.3 . . ?
C10 C13 H13A 108.7 . . ?
C14 C13 H13B 108.9 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N3 C19 120 . . ?
C15 N3 In1 120.9(8) . . ?
C19 N3 In1 119.1(8) . . ?
N3 C15 C16 120 . . ?
N3 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 120 . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 120 . . ?
C16 C17 C20 119.5(15) . . ?
C18 C17 C20 120.4(15) . . ?
C17 C18 C19 120 . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 N3 120 . . ?
C18 C19 H19 120 . . ?
N3 C19 H19 120 . . ?
C21 C20 C17 111(2) . . ?
C21 C20 H20A 109.9 . . ?
C17 C20 H20A 109.3 . . ?
C21 C20 H20B 108.8 . . ?
C17 C20 H20B 109.4 . . ?
H20A C20 H20B 108 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.1 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 In2 N6 174.2(5) . . ?
N4 In2 N5 89.4(4) . . ?
N6 In2 N5 85.2(4) . . ?
N4 In2 Cl5 92.1(4) . . ?
N6 In2 Cl5 93.4(4) . . ?
N5 In2 Cl5 178.3(3) . . ?
N4 In2 Cl6 89.7(4) . . ?
N6 In2 Cl6 91.8(4) . . ?
N5 In2 Cl6 85.1(3) . . ?
Cl5 In2 Cl6 93.9(3) . . ?
N4 In2 Cl4 89.4(4) . . ?
N6 In2 Cl4 88.3(4) . . ?
N5 In2 Cl4 86.7(3) . . ?
Cl5 In2 Cl4 94.2(3) . . ?
Cl6 In2 Cl4 171.8(2) . . ?
C22 N4 C26 120 . . ?
C22 N4 In2 117.7(8) . . ?
C26 N4 In2 121.7(8) . . ?
C23 C22 N4 120 . . ?
C23 C22 H22 120 . . ?
N4 C22 H22 120 . . ?
C22 C23 C24 120 . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C25 120 . . ?
C23 C24 C27 120.1(17) . . ?
C25 C24 C27 119.9(17) . . ?
C26 C25 C24 120 . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C25 C26 N4 120 . . ?
C25 C26 H26 120 . . ?
N4 C26 H26 120 . . ?
C28 C27 C24 122(3) . . ?
C28 C27 H27A 106.5 . . ?
C24 C27 H27A 107 . . ?
C28 C27 H27B 106.8 . . ?
C24 C27 H27B 106.9 . . ?
H27A C27 H27B 106.6 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 110 . . ?
H28A C28 H28B 109 . . ?
C27 C28 H28C 110.2 . . ?
H28A C28 H28C 108.9 . . ?
H28B C28 H28C 109 . . ?
C29 N5 C33 120 . . ?
C29 N5 In2 122.0(5) . . ?
C33 N5 In2 117.7(5) . . ?
N5 C29 C30 120 . . ?
N5 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C31 C30 C29 120 . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 C32 120 . . ?
C30 C31 C34 119.4 . . ?
C32 C31 C34 120.5 . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 N5 120 . . ?
C32 C33 H33 120 . . ?
N5 C33 H33 120 . . ?
C35 C34 C31 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C31 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C31 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N6 C40 120 . . ?
C36 N6 In2 119.3(7) . . ?
C40 N6 In2 120.6(7) . . ?
N6 C36 C37 120 . . ?
N6 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C38 C37 C36 120 . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C39 C38 C37 120 . . ?
C39 C38 C41 117.9(17) . . ?
C37 C38 C41 122.0(17) . . ?
C38 C39 C40 120 . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 N6 120 . . ?
C39 C40 H40 120 . . ?
N6 C40 H40 120 . . ?
C42 C41 C38 119(3) . . ?
C42 C41 H41A 108.1 . . ?
C38 C41 H41A 108 . . ?
C42 C41 H41B 106.9 . . ?
C38 C41 H41B 107.2 . . ?
H41A C41 H41B 107 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 108.8 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.4 . . ?
N7 In3 N8 176.1(5) . . ?
N7 In3 N9 91.8(5) . . ?
N8 In3 N9 84.3(4) . . ?
N7 In3 Cl9 88.4(4) . . ?
N8 In3 Cl9 90.7(4) . . ?
N9 In3 Cl9 85.0(4) . . ?
N7 In3 Cl8 93.5(4) . . ?
N8 In3 Cl8 90.3(4) . . ?
N9 In3 Cl8 174.2(4) . . ?
Cl9 In3 Cl8 92.8(3) . . ?
N7 In3 Cl7 88.5(4) . . ?
N8 In3 Cl7 91.7(4) . . ?
N9 In3 Cl7 85.3(4) . . ?
Cl9 In3 Cl7 169.8(2) . . ?
Cl8 In3 Cl7 97.1(2) . . ?
C43 N7 C47 120 . . ?
C43 N7 In3 122.0(7) . . ?
C47 N7 In3 117.5(8) . . ?
C44 C43 N7 120 . . ?
C44 C43 H43 120 . . ?
N7 C43 H43 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C46 C45 C44 120 . . ?
C46 C45 C48 119.6(17) . . ?
C44 C45 C48 120.3(16) . . ?
C47 C46 C45 120 . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C46 C47 N7 120 . . ?
C46 C47 H47 120 . . ?
N7 C47 H47 120 . . ?
C49 C48 C45 116(3) . . ?
C49 C48 H48A 108.5 . . ?
C45 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C45 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.4 . . ?
C48 C49 H49C 109.4 . . ?
H49A C49 H49C 109.4 . . ?
H49B C49 H49C 109.4 . . ?
C50 N8 C54 120 . . ?
C50 N8 In3 120.2(6) . . ?
C54 N8 In3 119.5(6) . . ?
N8 C50 C51 120 . . ?
N8 C50 H50 120 . . ?
C51 C50 H50 120 . . ?
C52 C51 C50 120 . . ?
C52 C51 H51 120 . . ?
C50 C51 H51 120 . . ?
C53 C52 C51 120 . . ?
C53 C52 C55 120.7(13) . . ?
C51 C52 C55 119.3(13) . . ?
C52 C53 C54 120 . . ?
C52 C53 H53 120 . . ?
C54 C53 H53 120 . . ?
C53 C54 N8 120 . . ?
C53 C54 H54 120 . . ?
N8 C54 H54 120 . . ?
C56 C55 C52 109(2) . . ?
C56 C55 H55A 110.2 . . ?
C52 C55 H55A 110 . . ?
C56 C55 H55B 110 . . ?
C52 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 N9 C61 120 . . ?
C57 N9 In3 117.7(7) . . ?
C61 N9 In3 122.2(7) . . ?
C58 C57 N9 120 . . ?
C58 C57 H57 120 . . ?
N9 C57 H57 120 . . ?
C59 C58 C57 120 . . ?
C59 C58 H58 120 . . ?
C57 C58 H58 120 . . ?
C58 C59 C60 120 . . ?
C58 C59 C62 118.6(13) . . ?
C60 C59 C62 121.4(13) . . ?
C59 C60 C61 120 . . ?
C59 C60 H60 120 . . ?
C61 C60 H60 120 . . ?
C60 C61 N9 120 . . ?
C60 C61 H61 120 . . ?
N9 C61 H61 120 . . ?
C63 C62 C59 114.7(19) . . ?
C63 C62 H62A 108.8 . . ?
C59 C62 H62A 108.8 . . ?
C63 C62 H62B 108.4 . . ?
C59 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.3 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N11 In4 N12 89.2(5) . . ?
N11 In4 N10 176.5(6) . . ?
N12 In4 N10 90.6(6) . . ?
N11 In4 Cl12 91.2(4) . . ?
N12 In4 Cl12 179.5(5) . . ?
N10 In4 Cl12 89.0(5) . . ?
N11 In4 Cl10 91.2(4) . . ?
N12 In4 Cl10 84.6(4) . . ?
N10 In4 Cl10 92.3(5) . . ?
Cl12 In4 Cl10 95.0(3) . . ?
N11 In4 Cl11 86.1(4) . . ?
N12 In4 Cl11 84.2(4) . . ?
N10 In4 Cl11 90.4(5) . . ?
Cl12 In4 Cl11 96.2(3) . . ?
Cl10 In4 Cl11 168.5(3) . . ?
C64 N10 C68 120 . . ?
C64 N10 In4 117.2(10) . . ?
C68 N10 In4 121.0(10) . . ?
C65 C64 N10 120 . . ?
C65 C64 H64 120 . . ?
N10 C64 H64 120 . . ?
C66 C65 C64 120 . . ?
C66 C65 H65 120 . . ?
C64 C65 H65 120 . . ?
C65 C66 C67 120 . . ?
C65 C66 C69 116(2) . . ?
C67 C66 C69 124.0(19) . . ?
C68 C67 C66 120 . . ?
C68 C67 H67 120 . . ?
C66 C67 H67 120 . . ?
C67 C68 N10 120 . . ?
C67 C68 H68 120 . . ?
N10 C68 H68 120 . . ?
C70 C69 C66 118(3) . . ?
C70 C69 H69A 107.5 . . ?
C66 C69 H69A 107.6 . . ?
C70 C69 H69B 109 . . ?
C66 C69 H69B 107.5 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 110.6 . . ?
H70A C70 H70C 109.4 . . ?
H70B C70 H70C 109.5 . . ?
C71 N11 C75 120 . . ?
C71 N11 In4 117.3(8) . . ?
C75 N11 In4 122.6(8) . . ?
C72 C71 N11 120 . . ?
C72 C71 H71 120 . . ?
N11 C71 H71 120 . . ?
C71 C72 C73 120 . . ?
C71 C72 H72 120 . . ?
C73 C72 H72 120 . . ?
C74 C73 C72 120 . . ?
C74 C73 C76 122.9(17) . . ?
C72 C73 C76 116.9(17) . . ?
C75 C74 C73 120 . . ?
C75 C74 H74 120 . . ?
C73 C74 H74 120 . . ?
C74 C75 N11 120 . . ?
C74 C75 H75 120 . . ?
N11 C75 H75 120 . . ?
C77 C76 C73 126(4) . . ?
C77 C76 H76A 107.9 . . ?
C73 C76 H76A 105.6 . . ?
C77 C76 H76B 104.3 . . ?
C73 C76 H76B 105.4 . . ?
H76A C76 H76B 106 . . ?
C76 C77 H77A 111.9 . . ?
C76 C77 H77B 112.7 . . ?
H77A C77 H77B 107.9 . . ?
C76 C77 H77C 108.4 . . ?
H77A C77 H77C 108.9 . . ?
H77B C77 H77C 106.9 . . ?
C78 N12 C82 120 . . ?
C78 N12 In4 119.3(9) . . ?
C82 N12 In4 120.6(9) . . ?
C79 C78 N12 120 . . ?
C79 C78 H78 120 . . ?
N12 C78 H78 120 . . ?
C78 C79 C80 120 . . ?
C78 C79 H79 120 . . ?
C80 C79 H79 120 . . ?
C81 C80 C79 120 . . ?
C81 C80 C83 122.6(17) . . ?
C79 C80 C83 117.2(17) . . ?
C80 C81 C82 120 . . ?
C80 C81 H81 120 . . ?
C82 C81 H81 120 . . ?
C81 C82 N12 120 . . ?
C81 C82 H82 120 . . ?
N12 C82 H82 120 . . ?
C84 C83 C80 113(2) . . ?
C84 C83 H83A 108.6 . . ?
C80 C83 H83A 109 . . ?
C84 C83 H83B 109.1 . . ?
C80 C83 H83B 109.1 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.8 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?