#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103595
loop_
_publ_author_name
'Green, Shaun P'
'Jones, Cameron'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis and structural characterisation of a soluble, metastable
 indium(I) halide complex, [InBr(tmeda)].
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6285
_journal_page_last               6287
_journal_paper_doi               10.1039/b814658f
_journal_year                    2008
_chemical_formula_sum            'C49 H92 Cl8 In5 N7'
_chemical_formula_weight         1637.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.38(3)
_cell_angle_beta                 97.84(3)
_cell_angle_gamma                103.65(3)
_cell_formula_units_Z            2
_cell_length_a                   12.079(2)
_cell_length_b                   21.690(4)
_cell_length_c                   12.363(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3115.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20134
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.152
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10832
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+326.8534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3065
_reflns_number_gt                8006
_reflns_number_total             10832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814658f.txt
_cod_data_source_block           '[(quin)2)H][In5Cl8(quin)5]'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.94305(12) 0.24416(7) 0.20879(12) 0.0223(3) Uani 1 1 d . . .
In2 In 1.14635(13) 0.29732(7) 0.34495(13) 0.0276(4) Uani 1 1 d . . .
In3 In 0.95959(13) 0.14249(7) 0.08290(12) 0.0253(4) Uani 1 1 d . . .
In4 In 0.86859(12) 0.33361(7) 0.08061(12) 0.0232(4) Uani 1 1 d . . .
In5 In 0.76194(14) 0.19323(8) 0.32092(14) 0.0324(4) Uani 1 1 d . . .
Cl1 Cl 1.2198(5) 0.4061(3) 0.4242(4) 0.0324(12) Uani 1 1 d . . .
Cl2 Cl 1.2845(5) 0.2313(3) 0.3943(5) 0.0321(12) Uani 1 1 d . . .
Cl3 Cl 1.1110(5) 0.1429(3) -0.0282(5) 0.0330(12) Uani 1 1 d . . .
Cl4 Cl 0.7901(5) 0.0800(3) -0.0306(5) 0.0390(14) Uani 1 1 d . . .
Cl5 Cl 0.6659(5) 0.3151(3) 0.0009(5) 0.0350(13) Uani 1 1 d . . .
Cl6 Cl 0.9576(5) 0.3949(3) -0.0611(5) 0.0394(14) Uani 1 1 d . . .
Cl7 Cl 0.6883(5) 0.2634(3) 0.4344(5) 0.0403(14) Uani 1 1 d . . .
Cl8 Cl 0.7681(6) 0.1031(3) 0.4401(5) 0.0453(15) Uani 1 1 d . . .
N1 N 1.2718(15) 0.3367(9) 0.2068(15) 0.030(4) Uani 1 1 d . . .
N2 N 1.0911(18) 0.2764(9) 0.5345(16) 0.037(5) Uani 1 1 d . . .
N3 N 0.9933(14) 0.0621(8) 0.1969(13) 0.023(4) Uani 1 1 d . . .
N4 N 0.8640(14) 0.4200(8) 0.1916(13) 0.021(4) Uani 1 1 d . . .
N5 N 0.5827(15) 0.1425(8) 0.2374(14) 0.026(4) Uani 1 1 d . . .
N6 N 0.5291(17) 0.2066(9) -0.2990(16) 0.035(5) Uani 1 1 d . . .
H6 H 0.5410 0.2505 -0.3008 0.043 Uiso 1 1 calc R . .
N7 N 0.5571(16) 0.3320(9) -0.3200(14) 0.030(4) Uani 1 1 d . . .
C1 C 1.3974(17) 0.3591(11) 0.2500(19) 0.030(5) Uani 1 1 d . . .
H1A H 1.4265 0.3225 0.2784 0.037 Uiso 1 1 calc R . .
H1B H 1.4070 0.3901 0.3116 0.037 Uiso 1 1 calc R . .
C2 C 1.469(2) 0.3899(14) 0.164(2) 0.045(6) Uani 1 1 d . . .
H2A H 1.5363 0.3712 0.1628 0.054 Uiso 1 1 calc R . .
H2B H 1.4977 0.4360 0.1807 0.054 Uiso 1 1 calc R . .
C3 C 1.257(2) 0.2854(10) 0.121(2) 0.035(6) Uani 1 1 d . . .
H3A H 1.1766 0.2747 0.0837 0.042 Uiso 1 1 calc R . .
H3B H 1.2729 0.2467 0.1556 0.042 Uiso 1 1 calc R . .
C4 C 1.340(2) 0.3067(12) 0.036(2) 0.045(6) Uani 1 1 d . . .
H4A H 1.4014 0.2834 0.0447 0.054 Uiso 1 1 calc R . .
H4B H 1.2970 0.2970 -0.0390 0.054 Uiso 1 1 calc R . .
C5 C 1.2351(19) 0.3923(10) 0.1489(18) 0.029(5) Uani 1 1 d U . .
H5A H 1.1507 0.3809 0.1264 0.034 Uiso 1 1 calc R . .
H5B H 1.2539 0.4297 0.2004 0.034 Uiso 1 1 calc R . .
C6 C 1.292(2) 0.4087(14) 0.054(2) 0.053(8) Uani 1 1 d . . .
H6A H 1.3194 0.4554 0.0534 0.064 Uiso 1 1 calc R . .
H6B H 1.2353 0.3947 -0.0127 0.064 Uiso 1 1 calc R . .
C7 C 1.3931(19) 0.3784(12) 0.051(2) 0.038(6) Uani 1 1 d . . .
H7 H 1.4381 0.3948 -0.0091 0.045 Uiso 1 1 calc R . .
C8 C 1.047(2) 0.2062(10) 0.5437(18) 0.032(5) Uani 1 1 d . . .
H8A H 1.1098 0.1845 0.5380 0.039 Uiso 1 1 calc R . .
H8B H 0.9841 0.1896 0.4832 0.039 Uiso 1 1 calc R . .
C9 C 1.003(3) 0.1929(12) 0.653(2) 0.046(7) Uani 1 1 d . . .
H9A H 0.9194 0.1731 0.6399 0.056 Uiso 1 1 calc R . .
H9B H 1.0421 0.1625 0.6922 0.056 Uiso 1 1 calc R . .
C10 C 1.003(2) 0.3094(11) 0.549(2) 0.036(5) Uani 1 1 d . . .
H10A H 0.9353 0.2938 0.4922 0.043 Uiso 1 1 calc R . .
H10B H 1.0324 0.3554 0.5396 0.043 Uiso 1 1 calc R . .
C11 C 0.965(2) 0.2995(14) 0.662(2) 0.047(7) Uani 1 1 d . . .
H11A H 0.9845 0.3406 0.7039 0.056 Uiso 1 1 calc R . .
H11B H 0.8804 0.2826 0.6543 0.056 Uiso 1 1 calc R . .
C12 C 1.186(2) 0.2974(13) 0.621(2) 0.043(6) Uani 1 1 d . . .
H12A H 1.2174 0.3436 0.6156 0.051 Uiso 1 1 calc R . .
H12B H 1.2470 0.2756 0.6110 0.051 Uiso 1 1 calc R . .
C13 C 1.151(2) 0.2848(14) 0.7327(19) 0.047(7) Uani 1 1 d . . .
H13A H 1.1964 0.2569 0.7712 0.057 Uiso 1 1 calc R . .
H13B H 1.1674 0.3252 0.7760 0.057 Uiso 1 1 calc R . .
C14 C 1.025(3) 0.2533(11) 0.722(2) 0.045(7) Uani 1 1 d . . .
H14 H 0.9996 0.2445 0.7957 0.054 Uiso 1 1 calc R . .
C15 C 0.883(2) 0.0210(12) 0.227(2) 0.040(6) Uani 1 1 d . . .
H15A H 0.8384 0.0488 0.2554 0.048 Uiso 1 1 calc R . .
H15B H 0.8361 -0.0012 0.1593 0.048 Uiso 1 1 calc R . .
C16 C 0.898(2) -0.0257(13) 0.306(2) 0.046(6) Uani 1 1 d . . .
H16A H 0.8620 -0.0690 0.2746 0.056 Uiso 1 1 calc R . .
H16B H 0.8621 -0.0190 0.3711 0.056 Uiso 1 1 calc R . .
C17 C 1.062(2) 0.0959(12) 0.2965(19) 0.038(6) Uani 1 1 d . . .
H17A H 1.0203 0.1260 0.3235 0.046 Uiso 1 1 calc R . .
H17B H 1.1362 0.1209 0.2787 0.046 Uiso 1 1 calc R . .
C18 C 1.083(2) 0.0507(12) 0.386(2) 0.044(6) Uani 1 1 d . . .
H18A H 1.0467 0.0587 0.4499 0.053 Uiso 1 1 calc R . .
H18B H 1.1672 0.0574 0.4101 0.053 Uiso 1 1 calc R . .
C19 C 1.054(2) 0.0186(12) 0.153(2) 0.038(6) Uani 1 1 d . . .
H19A H 1.1250 0.0434 0.1277 0.046 Uiso 1 1 calc R . .
H19B H 1.0044 -0.0060 0.0889 0.046 Uiso 1 1 calc R . .
C20 C 1.085(2) -0.0274(11) 0.2403(19) 0.033(5) Uani 1 1 d . . .
H20A H 1.0559 -0.0718 0.2113 0.039 Uiso 1 1 calc R . .
H20B H 1.1698 -0.0191 0.2589 0.039 Uiso 1 1 calc R . .
C21 C 1.0326(19) -0.0182(10) 0.3406(19) 0.031(5) Uani 1 1 d . . .
H21 H 1.0476 -0.0494 0.3967 0.038 Uiso 1 1 calc R . .
C22 C 0.9838(18) 0.4549(11) 0.2326(19) 0.032(5) Uani 1 1 d . . .
H22A H 1.0205 0.4769 0.1720 0.038 Uiso 1 1 calc R . .
H22B H 1.0293 0.4248 0.2623 0.038 Uiso 1 1 calc R . .
C23 C 0.981(2) 0.5048(11) 0.325(2) 0.041(6) Uani 1 1 d . . .
H23A H 1.0135 0.4919 0.3967 0.049 Uiso 1 1 calc R . .
H23B H 1.0281 0.5471 0.3101 0.049 Uiso 1 1 calc R . .
C24 C 0.807(2) 0.3921(10) 0.285(2) 0.033(5) Uani 1 1 d . . .
H24A H 0.8547 0.3667 0.3266 0.039 Uiso 1 1 calc R . .
H24B H 0.7315 0.3634 0.2565 0.039 Uiso 1 1 calc R . .
C25 C 0.789(2) 0.4434(12) 0.358(2) 0.043(6) Uani 1 1 d . . .
H25A H 0.8157 0.4359 0.4354 0.051 Uiso 1 1 calc R . .
H25B H 0.7064 0.4430 0.3511 0.051 Uiso 1 1 calc R . .
C26 C 0.8033(19) 0.4643(10) 0.1352(18) 0.028(5) Uani 1 1 d . . .
H26A H 0.7224 0.4422 0.1092 0.034 Uiso 1 1 calc R . .
H26B H 0.8404 0.4805 0.0709 0.034 Uiso 1 1 calc R . .
C27 C 0.807(2) 0.5203(10) 0.215(2) 0.035(5) Uani 1 1 d . . .
H27A H 0.8538 0.5599 0.1893 0.042 Uiso 1 1 calc R . .
H27B H 0.7281 0.5257 0.2160 0.042 Uiso 1 1 calc R . .
C28 C 0.858(2) 0.5078(10) 0.326(2) 0.035(6) Uani 1 1 d . . .
H28 H 0.8541 0.5421 0.3789 0.042 Uiso 1 1 calc R . .
C29 C 0.538(3) 0.1863(15) 0.157(3) 0.062(8) Uani 1 1 d . . .
H29A H 0.5899 0.1964 0.1002 0.075 Uiso 1 1 calc R . .
H29B H 0.5388 0.2265 0.1952 0.075 Uiso 1 1 calc R . .
C30 C 0.415(3) 0.1555(14) 0.101(3) 0.063(9) Uani 1 1 d . . .
H30A H 0.4108 0.1567 0.0206 0.076 Uiso 1 1 calc R . .
H30B H 0.3600 0.1788 0.1239 0.076 Uiso 1 1 calc R . .
C31 C 0.596(2) 0.0865(11) 0.174(2) 0.035(5) Uani 1 1 d . . .
H31A H 0.6229 0.0561 0.2241 0.042 Uiso 1 1 calc R . .
H31B H 0.6539 0.1005 0.1239 0.042 Uiso 1 1 calc R . .
C32 C 0.479(2) 0.0537(12) 0.107(2) 0.042(6) Uani 1 1 d . . .
H32A H 0.4834 0.0584 0.0276 0.050 Uiso 1 1 calc R . .
H32B H 0.4602 0.0078 0.1206 0.050 Uiso 1 1 calc R . .
C33 C 0.493(2) 0.1300(12) 0.3205(19) 0.041(6) Uani 1 1 d U . .
H33A H 0.5241 0.1115 0.3876 0.049 Uiso 1 1 calc R . .
H33B H 0.4733 0.1699 0.3408 0.049 Uiso 1 1 calc R . .
C34 C 0.389(3) 0.0834(14) 0.260(2) 0.054(7) Uani 1 1 d . . .
H34A H 0.3894 0.0401 0.2842 0.065 Uiso 1 1 calc R . .
H34B H 0.3183 0.0938 0.2796 0.065 Uiso 1 1 calc R . .
C35 C 0.382(2) 0.0832(13) 0.137(2) 0.046(7) Uani 1 1 d . . .
H35 H 0.3048 0.0597 0.1004 0.055 Uiso 1 1 calc R . .
C36 C 0.454(2) 0.1762(13) -0.401(2) 0.052(7) Uani 1 1 d . . .
H36A H 0.4943 0.1878 -0.4652 0.063 Uiso 1 1 calc R . .
H36B H 0.3824 0.1918 -0.4118 0.063 Uiso 1 1 calc R . .
C37 C 0.423(3) 0.1035(14) -0.393(3) 0.070(9) Uani 1 1 d . . .
H37A H 0.3400 0.0885 -0.3870 0.084 Uiso 1 1 calc R . .
H37B H 0.4384 0.0833 -0.4592 0.084 Uiso 1 1 calc R . .
C38 C 0.642(2) 0.1886(14) -0.291(2) 0.048(7) Uani 1 1 d . . .
H38A H 0.6881 0.2033 -0.2191 0.058 Uiso 1 1 calc R . .
H38B H 0.6851 0.2086 -0.3490 0.058 Uiso 1 1 calc R . .
C39 C 0.616(3) 0.1129(14) -0.304(3) 0.061(8) Uani 1 1 d . . .
H39A H 0.6356 0.1006 -0.3754 0.074 Uiso 1 1 calc R . .
H39B H 0.6635 0.0962 -0.2453 0.074 Uiso 1 1 calc R . .
C40 C 0.470(3) 0.1836(13) -0.207(2) 0.053(7) Uani 1 1 d . . .
H40A H 0.3912 0.1909 -0.2184 0.064 Uiso 1 1 calc R . .
H40B H 0.5118 0.2069 -0.1389 0.064 Uiso 1 1 calc R . .
C41 C 0.463(3) 0.1121(13) -0.197(2) 0.062(9) Uani 1 1 d . . .
H41A H 0.5191 0.1055 -0.1347 0.074 Uiso 1 1 calc R . .
H41B H 0.3852 0.0898 -0.1837 0.074 Uiso 1 1 calc R . .
C42 C 0.489(3) 0.0856(14) -0.299(3) 0.066(9) Uani 1 1 d . . .
H42 H 0.4730 0.0382 -0.2969 0.079 Uiso 1 1 calc R . .
C43 C 0.5162(19) 0.3498(11) -0.4341(17) 0.030(5) Uani 1 1 d . . .
H43A H 0.4326 0.3310 -0.4532 0.036 Uiso 1 1 calc R . .
H43B H 0.5567 0.3328 -0.4874 0.036 Uiso 1 1 calc R . .
C44 C 0.540(2) 0.4221(12) -0.439(2) 0.040(6) Uani 1 1 d . . .
H44A H 0.4697 0.4345 -0.4727 0.048 Uiso 1 1 calc R . .
H44B H 0.6013 0.4375 -0.4853 0.048 Uiso 1 1 calc R . .
C45 C 0.6833(19) 0.3642(11) -0.290(2) 0.033(5) Uani 1 1 d . . .
H45A H 0.7275 0.3549 -0.3471 0.040 Uiso 1 1 calc R . .
H45B H 0.7143 0.3484 -0.2198 0.040 Uiso 1 1 calc R . .
C46 C 0.694(2) 0.4360(11) -0.278(2) 0.047(7) Uani 1 1 d . . .
H46A H 0.7548 0.4587 -0.3199 0.056 Uiso 1 1 calc R . .
H46B H 0.7169 0.4502 -0.2006 0.056 Uiso 1 1 calc R . .
C47 C 0.489(2) 0.3515(11) -0.241(2) 0.036(5) Uani 1 1 d . . .
H47A H 0.5232 0.3453 -0.1652 0.043 Uiso 1 1 calc R . .
H47B H 0.4092 0.3250 -0.2532 0.043 Uiso 1 1 calc R . .
C48 C 0.488(3) 0.4211(15) -0.254(3) 0.061(8) Uani 1 1 d . . .
H48A H 0.4113 0.4243 -0.2904 0.073 Uiso 1 1 calc R . .
H48B H 0.5026 0.4432 -0.1815 0.073 Uiso 1 1 calc R . .
C49 C 0.579(2) 0.4524(12) -0.322(2) 0.039(6) Uani 1 1 d . . .
H49 H 0.5874 0.4994 -0.3218 0.047 Uiso 1 1 calc R . .
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'
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 1.3100 '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'
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
In4 In1 In3 110.93(7) . . ?
In4 In1 In5 104.77(7) . . ?
In3 In1 In5 103.21(7) . . ?
In4 In1 In2 111.45(7) . . ?
In3 In1 In2 112.61(7) . . ?
In5 In1 In2 113.33(7) . . ?
Cl1 In2 N1 83.5(4) . . ?
Cl1 In2 Cl2 111.5(2) . . ?
N1 In2 Cl2 83.6(4) . . ?
Cl1 In2 N2 82.0(4) . . ?
N1 In2 N2 157.3(6) . . ?
Cl2 In2 N2 85.7(5) . . ?
Cl1 In2 In1 129.84(15) . . ?
N1 In2 In1 99.7(4) . . ?
Cl2 In2 In1 118.60(15) . . ?
N2 In2 In1 103.0(5) . . ?
N3 In3 Cl4 97.1(5) . . ?
N3 In3 Cl3 97.6(4) . . ?
Cl4 In3 Cl3 102.6(2) . . ?
N3 In3 In1 109.0(4) . . ?
Cl4 In3 In1 119.95(16) . . ?
Cl3 In3 In1 125.05(15) . . ?
N4 In4 Cl6 96.5(4) . . ?
N4 In4 Cl5 94.3(4) . . ?
Cl6 In4 Cl5 99.8(2) . . ?
N4 In4 In1 109.0(4) . . ?
Cl6 In4 In1 129.46(16) . . ?
Cl5 In4 In1 120.11(15) . . ?
N5 In5 Cl7 93.5(4) . . ?
N5 In5 Cl8 90.7(5) . . ?
Cl7 In5 Cl8 101.9(2) . . ?
N5 In5 In1 123.6(4) . . ?
Cl7 In5 In1 119.54(16) . . ?
Cl8 In5 In1 120.97(17) . . ?
C3 N1 C1 108.6(16) . . ?
C3 N1 C5 106.5(17) . . ?
C1 N1 C5 107.0(17) . . ?
C3 N1 In2 109.0(14) . . ?
C1 N1 In2 115.1(13) . . ?
C5 N1 In2 110.2(11) . . ?
C12 N2 C10 108.4(19) . . ?
C12 N2 C8 107.4(19) . . ?
C10 N2 C8 110.7(19) . . ?
C12 N2 In2 113.5(15) . . ?
C10 N2 In2 108.3(14) . . ?
C8 N2 In2 108.7(13) . . ?
C19 N3 C17 110.6(18) . . ?
C19 N3 C15 106.2(18) . . ?
C17 N3 C15 108.6(18) . . ?
C19 N3 In3 115.3(13) . . ?
C17 N3 In3 104.2(13) . . ?
C15 N3 In3 111.9(12) . . ?
C26 N4 C24 111.2(16) . . ?
C26 N4 C22 108.5(17) . . ?
C24 N4 C22 109.4(17) . . ?
C26 N4 In4 113.3(12) . . ?
C24 N4 In4 105.3(12) . . ?
C22 N4 In4 109.0(12) . . ?
C31 N5 C29 107.5(19) . . ?
C31 N5 C33 117.5(18) . . ?
C29 N5 C33 104.0(19) . . ?
C31 N5 In5 107.0(13) . . ?
C29 N5 In5 108.9(16) . . ?
C33 N5 In5 111.5(13) . . ?
C40 N6 C38 111(2) . . ?
C40 N6 C36 107(2) . . ?
C38 N6 C36 109(2) . . ?
C47 N7 C45 110.2(17) . . ?
C47 N7 C43 110.3(17) . . ?
C45 N7 C43 109.0(17) . . ?
N1 C1 C2 112.9(19) . . ?
C1 C2 C7 108.7(19) . . ?
N1 C3 C4 110.8(19) . . ?
C7 C4 C3 109.7(19) . . ?
C6 C5 N1 111.6(18) . . ?
C5 C6 C7 113(2) . . ?
C6 C7 C4 105(2) . . ?
C6 C7 C2 109(2) . . ?
C4 C7 C2 107(2) . . ?
N2 C8 C9 109.7(18) . . ?
C14 C9 C8 111(2) . . ?
N2 C10 C11 111.6(19) . . ?
C14 C11 C10 110(2) . . ?
N2 C12 C13 113(2) . . ?
C14 C13 C12 110(2) . . ?
C13 C14 C9 108(2) . . ?
C13 C14 C11 105(2) . . ?
C9 C14 C11 109(2) . . ?
C16 C15 N3 115(2) . . ?
C15 C16 C21 108(2) . . ?
N3 C17 C18 112(2) . . ?
C17 C18 C21 109(2) . . ?
N3 C19 C20 110.8(18) . . ?
C21 C20 C19 109.5(17) . . ?
C20 C21 C18 108.4(18) . . ?
C20 C21 C16 109(2) . . ?
C18 C21 C16 107(2) . . ?
N4 C22 C23 108.9(18) . . ?
C28 C23 C22 108.3(18) . . ?
N4 C24 C25 110.8(17) . . ?
C24 C25 C28 108.8(18) . . ?
N4 C26 C27 109.3(17) . . ?
C28 C27 C26 109.9(17) . . ?
C27 C28 C23 109(2) . . ?
C27 C28 C25 108(2) . . ?
C23 C28 C25 109(2) . . ?
N5 C29 C30 111(3) . . ?
C29 C30 C35 108(2) . . ?
N5 C31 C32 109.4(18) . . ?
C35 C32 C31 111(2) . . ?
C34 C33 N5 105(2) . . ?
C35 C34 C33 114(2) . . ?
C34 C35 C32 108(2) . . ?
C34 C35 C30 108(2) . . ?
C32 C35 C30 105(2) . . ?
N6 C36 C37 110(2) . . ?
C42 C37 C36 110(3) . . ?
N6 C38 C39 108(2) . . ?
C42 C39 C38 108(2) . . ?
N6 C40 C41 109(2) . . ?
C42 C41 C40 110(2) . . ?
C37 C42 C41 111(3) . . ?
C37 C42 C39 109(3) . . ?
C41 C42 C39 107(3) . . ?
N7 C43 C44 109.6(18) . . ?
C43 C44 C49 109(2) . . ?
N7 C45 C46 108.0(18) . . ?
C45 C46 C49 111(2) . . ?
N7 C47 C48 109(2) . . ?
C49 C48 C47 110(2) . . ?
C48 C49 C46 110(2) . . ?
C48 C49 C44 107(2) . . ?
C46 C49 C44 107(2) . . ?
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 In4 2.749(2) . ?
In1 In3 2.752(2) . ?
In1 In5 2.763(2) . ?
In1 In2 2.776(2) . ?
In2 Cl1 2.461(6) . ?
In2 N1 2.461(19) . ?
In2 Cl2 2.463(5) . ?
In2 N2 2.54(2) . ?
In3 N3 2.325(17) . ?
In3 Cl4 2.424(6) . ?
In3 Cl3 2.431(6) . ?
In4 N4 2.330(17) . ?
In4 Cl6 2.421(6) . ?
In4 Cl5 2.449(5) . ?
In5 N5 2.284(18) . ?
In5 Cl7 2.455(6) . ?
In5 Cl8 2.465(6) . ?
N1 C3 1.50(3) . ?
N1 C1 1.50(3) . ?
N1 C5 1.53(3) . ?
N2 C12 1.44(3) . ?
N2 C10 1.45(3) . ?
N2 C8 1.50(3) . ?
N3 C19 1.47(3) . ?
N3 C17 1.47(3) . ?
N3 C15 1.51(3) . ?
N4 C26 1.47(2) . ?
N4 C24 1.48(3) . ?
N4 C22 1.48(3) . ?
N5 C31 1.50(3) . ?
N5 C29 1.51(3) . ?
N5 C33 1.57(3) . ?
N6 C40 1.45(3) . ?
N6 C38 1.49(3) . ?
N6 C36 1.50(3) . ?
N7 C47 1.48(3) . ?
N7 C45 1.51(3) . ?
N7 C43 1.51(3) . ?
C1 C2 1.52(3) . ?
C2 C7 1.54(4) . ?
C3 C4 1.55(4) . ?
C4 C7 1.54(4) . ?
C5 C6 1.44(4) . ?
C6 C7 1.52(3) . ?
C8 C9 1.52(3) . ?
C9 C14 1.51(3) . ?
C10 C11 1.53(3) . ?
C11 C14 1.52(4) . ?
C12 C13 1.51(3) . ?
C13 C14 1.50(4) . ?
C15 C16 1.44(3) . ?
C16 C21 1.59(3) . ?
C17 C18 1.52(3) . ?
C18 C21 1.55(3) . ?
C19 C20 1.55(3) . ?
C20 C21 1.50(3) . ?
C22 C23 1.58(3) . ?
C23 C28 1.51(3) . ?
C24 C25 1.51(3) . ?
C25 C28 1.53(3) . ?
C26 C27 1.54(3) . ?
C27 C28 1.48(3) . ?
C29 C30 1.55(4) . ?
C30 C35 1.61(4) . ?
C31 C32 1.55(3) . ?
C32 C35 1.54(3) . ?
C33 C34 1.52(3) . ?
C34 C35 1.50(4) . ?
C36 C37 1.54(4) . ?
C37 C42 1.42(4) . ?
C38 C39 1.60(4) . ?
C39 C42 1.52(5) . ?
C40 C41 1.54(4) . ?
C41 C42 1.48(4) . ?
C43 C44 1.53(3) . ?
C44 C49 1.56(3) . ?
C45 C46 1.54(3) . ?
C46 C49 1.54(3) . ?
C47 C48 1.52(4) . ?
C48 C49 1.51(4) . ?
