#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309213.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_4309213
loop_
_publ_author_name
'Marcus L. Cole'
'Cameron Jones'
'Marc Kloth'
_publ_section_title
;
Controlled Decomposition of an Indium Trihydride Adduct: Synthesis and
Characterization of the First Mixed-Oxidation-State Indium Sub-halide
Complex Anion, [In5Br8(quinuclidine)4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4909
_journal_page_last               4911
_journal_paper_doi               10.1021/ic050415r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H79 Br8 In5 N6'
_chemical_formula_weight         1881.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.359(3)
_cell_length_b                   21.359(3)
_cell_length_c                   15.206(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6007.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79084
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    5.433
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(14)
_refine_ls_extinction_coef       0.00000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0711
_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)+(0.1022P)²+17.2997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                11395
_reflns_number_total             14109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050415rsi20050321_110921.cif
_cod_data_source_block           compound1
_cod_database_code               4309213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 1.01689(5) 0.68352(5) 0.25004(7) 0.0391(2) Uani 1 1 d . . .
In2 In 1.00242(5) 0.55048(5) 0.21726(7) 0.0471(3) Uani 1 1 d . . .
In3 In 1.11270(6) 0.75064(6) 0.38541(7) 0.0481(3) Uani 1 1 d . . .
In4 In 1.08387(6) 0.77929(6) 0.11448(7) 0.0482(3) Uani 1 1 d . . .
In5 In 0.88391(5) 0.66915(5) 0.28264(7) 0.0470(3) Uani 1 1 d . . .
Br1 Br 1.09522(9) 0.52869(9) 0.13638(12) 0.0612(4) Uani 1 1 d . . .
Br2 Br 0.88685(9) 0.45312(9) 0.14439(15) 0.0729(5) Uani 1 1 d . . .
Br3 Br 1.12404(14) 0.68789(12) 0.52517(12) 0.0867(7) Uani 1 1 d . . .
Br4 Br 1.24709(9) 0.82614(13) 0.34554(14) 0.0829(6) Uani 1 1 d . . .
Br5 Br 1.15945(13) 0.91375(9) 0.15440(14) 0.0834(6) Uani 1 1 d . . .
Br6 Br 1.02130(12) 0.79073(14) -0.02523(12) 0.0865(7) Uani 1 1 d . . .
Br7 Br 0.78643(9) 0.55352(9) 0.35549(15) 0.0722(5) Uani 1 1 d . . .
Br8 Br 0.86204(9) 0.76190(9) 0.36366(12) 0.0613(4) Uani 1 1 d . . .
N1 N 0.9958(6) 0.4865(6) 0.3387(9) 0.053(3) Uani 1 1 d . . .
N2 N 1.0962(6) 0.8361(6) 0.4568(7) 0.044(3) Uani 1 1 d . . .
N3 N 1.1697(6) 0.7631(6) 0.0435(7) 0.045(3) Uani 1 1 d . . .
N4 N 0.8198(6) 0.6619(6) 0.1603(10) 0.060(4) Uani 1 1 d . . .
N5 N 1.0000 1.0000 0.0760(12) 0.032(4) Uani 1 3 d S . .
H5 H 1.0000 1.0000 0.0149 0.039 Uiso 1 3 calc SR . .
N6 N 1.0000 1.0000 -0.1051(13) 0.045(5) Uani 1 3 d S . .
N7 N 1.3333 0.6667 0.4236(12) 0.034(4) Uani 1 3 d S . .
H7 H 1.3333 0.6667 0.4847 0.041 Uiso 1 3 calc SR . .
N8 N 1.3333 0.6667 0.6027(12) 0.047(5) Uani 1 3 d S . .
N9 N 0.6667 0.3333 0.215(2) 0.041(9) Uiso 0.50 3 d SPD . 1
H9 H 0.6667 0.3333 0.2757 0.049 Uiso 0.50 3 calc SPR . 1
N9A N 0.6667 0.3333 0.108(3) 0.059(11) Uiso 0.50 3 d SPD . 2
H9N H 0.6667 0.3333 0.1693 0.071 Uiso 0.50 3 calc SPR . 2
N10 N 0.6667 0.3333 0.391(3) 0.044(9) Uiso 0.50 3 d SPD . 1
N10A N 0.6667 0.3333 0.293(3) 0.050(10) Uiso 0.50 3 d SPD . 2
C1 C 0.9448(11) 0.4924(14) 0.4065(13) 0.088(6) Uani 1 1 d . . .
H1A H 0.9633 0.5441 0.4197 0.106 Uiso 1 1 calc R . .
H1B H 0.8963 0.4728 0.3798 0.106 Uiso 1 1 calc R . .
C2 C 0.9375(16) 0.4522(16) 0.4930(18) 0.119(8) Uani 1 1 d U . .
H2A H 0.8873 0.4120 0.5007 0.143 Uiso 1 1 calc R . .
H2B H 0.9502 0.4855 0.5436 0.143 Uiso 1 1 calc R . .
C3 C 0.9927(11) 0.4213(12) 0.4860(15) 0.089(6) Uani 1 1 d U . .
H3 H 0.9924 0.3965 0.5419 0.106 Uiso 1 1 calc R . .
C4 C 1.0657(8) 0.4881(9) 0.4725(12) 0.062(4) Uani 1 1 d . . .
H4A H 1.0739 0.5242 0.5185 0.074 Uiso 1 1 calc R . .
H4B H 1.1042 0.4754 0.4776 0.074 Uiso 1 1 calc R . .
C5 C 1.0689(7) 0.5188(8) 0.3862(11) 0.057(4) Uani 1 1 d . . .
H5A H 1.1028 0.5116 0.3490 0.068 Uiso 1 1 calc R . .
H5B H 1.0888 0.5715 0.3928 0.068 Uiso 1 1 calc R . .
C6 C 0.9746(13) 0.3715(12) 0.4112(15) 0.093(6) Uani 1 1 d U . .
H6A H 0.9280 0.3269 0.4227 0.112 Uiso 1 1 calc R . .
H6B H 1.0123 0.3579 0.4045 0.112 Uiso 1 1 calc R . .
C7 C 0.9687(10) 0.4085(8) 0.3225(16) 0.087(7) Uani 1 1 d . . .
H7A H 0.9977 0.4029 0.2756 0.105 Uiso 1 1 calc R . .
H7B H 0.9177 0.3847 0.3028 0.105 Uiso 1 1 calc R . .
C8 C 1.0833(9) 0.8772(9) 0.3908(10) 0.058(4) Uani 1 1 d . . .
H8A H 1.0444 0.8434 0.3509 0.070 Uiso 1 1 calc R . .
H8B H 1.1277 0.9051 0.3553 0.070 Uiso 1 1 calc R . .
C9 C 1.0614(8) 0.9300(8) 0.4314(10) 0.052(4) Uani 1 1 d . . .
H9A H 1.0923 0.9793 0.4078 0.062 Uiso 1 1 calc R . .
H9B H 1.0104 0.9142 0.4174 0.062 Uiso 1 1 calc R . .
C10 C 1.0715(10) 0.9293(10) 0.5294(11) 0.063(4) Uani 1 1 d . . .
H10 H 1.0618 0.9657 0.5581 0.076 Uiso 1 1 calc R . .
C11 C 1.1508(12) 0.9472(10) 0.5504(11) 0.074(5) Uani 1 1 d . . .
H11A H 1.1859 0.9952 0.5261 0.089 Uiso 1 1 calc R . .
H11B H 1.1580 0.9483 0.6148 0.089 Uiso 1 1 calc R . .
C12 C 1.1623(9) 0.8906(9) 0.5100(11) 0.060(4) Uani 1 1 d . . .
H12A H 1.1724 0.8647 0.5569 0.072 Uiso 1 1 calc R . .
H12B H 1.2050 0.9138 0.4709 0.072 Uiso 1 1 calc R . .
C13 C 1.0194(10) 0.8539(9) 0.5655(11) 0.065(4) Uani 1 1 d . . .
H13A H 0.9687 0.8417 0.5559 0.078 Uiso 1 1 calc R . .
H13B H 1.0272 0.8519 0.6294 0.078 Uiso 1 1 calc R . .
C14 C 1.0349(10) 0.8001(9) 0.5158(10) 0.057(4) Uani 1 1 d . . .
H14A H 1.0445 0.7712 0.5590 0.069 Uiso 1 1 calc R . .
H14B H 0.9915 0.7665 0.4815 0.069 Uiso 1 1 calc R . .
C15 C 1.1312(10) 0.7007(10) -0.0166(11) 0.061(4) Uani 1 1 d . . .
H15A H 1.1037 0.7112 -0.0607 0.073 Uiso 1 1 calc R . .
H15B H 1.0966 0.6575 0.0173 0.073 Uiso 1 1 calc R . .
C16 C 1.1871(9) 0.6856(11) -0.0637(12) 0.070(5) Uani 1 1 d . . .
H16A H 1.1751 0.6351 -0.0526 0.084 Uiso 1 1 calc R . .
H16B H 1.1852 0.6920 -0.1280 0.084 Uiso 1 1 calc R . .
C17 C 1.2624(10) 0.7374(11) -0.0295(11) 0.067(5) Uani 1 1 d . . .
H17 H 1.2988 0.7277 -0.0582 0.081 Uiso 1 1 calc R . .
C18 C 1.2636(8) 0.7290(9) 0.0697(10) 0.053(4) Uani 1 1 d . . .
H18A H 1.3129 0.7614 0.0928 0.064 Uiso 1 1 calc R . .
H18B H 1.2497 0.6786 0.0847 0.064 Uiso 1 1 calc R . .
C19 C 1.2104(9) 0.7485(10) 0.1104(11) 0.059(4) Uani 1 1 d . . .
H19A H 1.1761 0.7082 0.1483 0.070 Uiso 1 1 calc R . .
H19B H 1.2371 0.7918 0.1480 0.070 Uiso 1 1 calc R . .
C20 C 1.2797(10) 0.8160(11) -0.0495(11) 0.071(5) Uani 1 1 d . . .
H20A H 1.3281 0.8508 -0.0259 0.085 Uiso 1 1 calc R . .
H20B H 1.2807 0.8231 -0.1139 0.085 Uiso 1 1 calc R . .
C21 C 1.2241(9) 0.8302(9) -0.0090(12) 0.063(4) Uani 1 1 d . . .
H21A H 1.1985 0.8410 -0.0555 0.075 Uiso 1 1 calc R . .
H21B H 1.2479 0.8726 0.0306 0.075 Uiso 1 1 calc R . .
C22 C 0.8257(14) 0.6127(11) 0.0964(16) 0.097(7) Uani 1 1 d . . .
H22A H 0.8063 0.5645 0.1240 0.117 Uiso 1 1 calc R . .
H22B H 0.8775 0.6312 0.0837 0.117 Uiso 1 1 calc R . .
C23 C 0.7851(17) 0.6036(16) 0.0071(18) 0.120(9) Uani 1 1 d U . .
H23A H 0.7463 0.5528 -0.0013 0.144 Uiso 1 1 calc R . .
H23B H 0.8190 0.6181 -0.0431 0.144 Uiso 1 1 calc R . .
C24 C 0.7514(15) 0.6571(12) 0.0163(19) 0.114(10) Uani 1 1 d . . .
H24 H 0.7257 0.6558 -0.0392 0.137 Uiso 1 1 calc R . .
C25 C 0.8208(9) 0.7329(8) 0.0267(11) 0.062(4) Uani 1 1 d . . .
H25A H 0.8564 0.7401 -0.0195 0.075 Uiso 1 1 calc R . .
H25B H 0.8084 0.7716 0.0214 0.075 Uiso 1 1 calc R . .
C26 C 0.8509(8) 0.7347(7) 0.1141(11) 0.054(4) Uani 1 1 d . . .
H26A H 0.8428 0.7677 0.1520 0.065 Uiso 1 1 calc R . .
H26B H 0.9038 0.7555 0.1082 0.065 Uiso 1 1 calc R . .
C27 C 0.7031(14) 0.6415(14) 0.0913(16) 0.098(7) Uani 1 1 d U . .
H27A H 0.6577 0.5951 0.0818 0.118 Uiso 1 1 calc R . .
H27B H 0.6908 0.6802 0.0980 0.118 Uiso 1 1 calc R . .
C28 C 0.7435(10) 0.6366(11) 0.1784(13) 0.077(5) Uani 1 1 d U . .
H28A H 0.7396 0.6665 0.2255 0.093 Uiso 1 1 calc R . .
H28B H 0.7196 0.5859 0.1992 0.093 Uiso 1 1 calc R . .
C29 C 0.9651(8) 0.9241(7) 0.1043(11) 0.057(4) Uani 1 1 d . . .
H29A H 0.9885 0.8994 0.0757 0.068 Uiso 1 1 calc R . .
H29B H 0.9133 0.8985 0.0877 0.068 Uiso 1 1 calc R . .
C30 C 0.9731(9) 0.9232(9) 0.2088(10) 0.057(4) Uani 1 1 d . . .
H30A H 0.9259 0.8892 0.2358 0.069 Uiso 1 1 calc R . .
H30B H 1.0081 0.9073 0.2242 0.069 Uiso 1 1 calc R . .
C31 C 1.0000 1.0000 0.2431(15) 0.041(5) Uani 1 3 d S . .
H31 H 1.0000 1.0000 0.3088 0.049 Uiso 1 3 calc SR . .
C32 C 0.9442(11) 0.9305(9) -0.1354(11) 0.075(5) Uani 1 1 d . . .
H32A H 0.8977 0.9180 -0.1069 0.090 Uiso 1 1 calc R . .
H32B H 0.9564 0.8929 -0.1196 0.090 Uiso 1 1 calc R . .
C33 C 0.9370(13) 0.9331(12) -0.2372(11) 0.098(8) Uani 1 1 d . . .
H33A H 0.9361 0.8907 -0.2651 0.117 Uiso 1 1 calc R . .
H33B H 0.8919 0.9329 -0.2527 0.117 Uiso 1 1 calc R . .
C34 C 1.0000 1.0000 -0.2670(19) 0.075(9) Uani 1 3 d S . .
H34 H 1.0000 1.0000 -0.3327 0.090 Uiso 1 3 calc SR . .
C35 C 1.2572(8) 0.6310(9) 0.3941(10) 0.053(4) Uani 1 1 d . . .
H35A H 1.2319 0.6536 0.4233 0.064 Uiso 1 1 calc R . .
H35B H 1.2322 0.5792 0.4101 0.064 Uiso 1 1 calc R . .
C36 C 1.2555(8) 0.6392(9) 0.2937(11) 0.056(4) Uani 1 1 d . . .
H36A H 1.2394 0.6741 0.2792 0.067 Uiso 1 1 calc R . .
H36B H 1.2212 0.5920 0.2668 0.067 Uiso 1 1 calc R . .
C37 C 1.3333 0.6667 0.2570(15) 0.043(5) Uani 1 3 d S . .
H37 H 1.3333 0.6667 0.1912 0.051 Uiso 1 3 calc SR . .
C38 C 1.2639(10) 0.6107(12) 0.6342(12) 0.085(6) Uani 1 1 d . . .
H38A H 1.2518 0.5640 0.6066 0.102 Uiso 1 1 calc R . .
H38B H 1.2261 0.6225 0.6176 0.102 Uiso 1 1 calc R . .
C39 C 1.2658(12) 0.6042(14) 0.7361(11) 0.097(7) Uani 1 1 d . . .
H39A H 1.2237 0.6043 0.7631 0.116 Uiso 1 1 calc R . .
H39B H 1.2644 0.5586 0.7524 0.116 Uiso 1 1 calc R . .
C40 C 1.3333 0.6667 0.7669(17) 0.065(8) Uani 1 3 d S . .
H40 H 1.3333 0.6667 0.8326 0.078 Uiso 1 3 calc SR . .
C41 C 0.7069(15) 0.2985(15) 0.1825(15) 0.051(7) Uiso 0.50 1 d PD A 1
H41A H 0.6825 0.2476 0.2025 0.061 Uiso 0.50 1 calc PR A 1
H41B H 0.7563 0.3236 0.2074 0.061 Uiso 0.50 1 calc PR A 1
C41A C 0.708(3) 0.303(3) 0.065(2) 0.064(15) Uiso 0.50 1 d PD B 2
H41C H 0.6851 0.2519 0.0824 0.077 Uiso 0.50 1 calc PR B 2
H41D H 0.7569 0.3283 0.0897 0.077 Uiso 0.50 1 calc PR B 2
C42 C 0.7113(16) 0.3008(17) 0.0829(16) 0.031(9) Uiso 0.50 1 d PD A 1
H42A H 0.6922 0.2514 0.0591 0.037 Uiso 0.50 1 calc PR A 1
H42B H 0.7622 0.3308 0.0638 0.037 Uiso 0.50 1 calc PR A 1
C42A C 0.716(2) 0.305(2) -0.035(2) 0.084(11) Uiso 0.50 1 d PD B 2
H42C H 0.7003 0.2567 -0.0584 0.101 Uiso 0.50 1 calc PR B 2
H42D H 0.7666 0.3385 -0.0522 0.101 Uiso 0.50 1 calc PR B 2
C43 C 0.6667 0.3333 0.049(3) 0.035(10) Uiso 0.50 3 d SPD . 1
H43 H 0.6667 0.3333 -0.0164 0.043 Uiso 0.50 3 calc SPR . 1
C43A C 0.6667 0.3333 -0.068(3) 0.084(19) Uiso 0.50 3 d SPD . 2
H43A H 0.6667 0.3333 -0.1338 0.101 Uiso 0.50 3 calc SPR . 2
C44 C 0.635(2) 0.374(2) 0.4315(18) 0.034(11) Uiso 0.50 1 d PD C 1
H44A H 0.5832 0.3502 0.4145 0.041 Uiso 0.50 1 calc PR C 1
H44B H 0.6588 0.4231 0.4052 0.041 Uiso 0.50 1 calc PR C 1
C44A C 0.6346(15) 0.3774(14) 0.3165(16) 0.049(7) Uiso 0.50 1 d PD D 2
H44C H 0.5848 0.3557 0.2933 0.058 Uiso 0.50 1 calc PR D 2
H44D H 0.6638 0.4270 0.2926 0.058 Uiso 0.50 1 calc PR D 2
C45 C 0.6393(18) 0.3824(16) 0.5302(17) 0.064(8) Uiso 0.50 1 d PD C 1
H45A H 0.5912 0.3677 0.5554 0.076 Uiso 0.50 1 calc PR C 1
H45B H 0.6731 0.4332 0.5469 0.076 Uiso 0.50 1 calc PR C 1
C45A C 0.635(3) 0.378(3) 0.4165(19) 0.066(19) Uiso 0.50 1 d PD D 2
H45C H 0.6639 0.4288 0.4379 0.079 Uiso 0.50 1 calc PR D 2
H45D H 0.5848 0.3585 0.4387 0.079 Uiso 0.50 1 calc PR D 2
C46 C 0.6667 0.3333 0.563(3) 0.14(4) Uiso 0.50 3 d SPD . 1
H46 H 0.6667 0.3333 0.6285 0.167 Uiso 0.50 3 calc SPR . 1
C46A C 0.6667 0.3333 0.450(3) 0.036(10) Uiso 0.50 3 d SPD . 2
H46A H 0.6667 0.3333 0.5159 0.044 Uiso 0.50 3 calc SPR . 2
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'
Br Br -0.2901 2.4595 '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'
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
In5 In1 In2 110.02(4) . . ?
In5 In1 In3 112.47(5) . . ?
In2 In1 In3 110.19(4) . . ?
In5 In1 In4 110.07(4) . . ?
In2 In1 In4 112.42(5) . . ?
In3 In1 In4 101.47(4) . . ?
N1 In2 Br2 96.9(3) . . ?
N1 In2 Br1 95.9(3) . . ?
Br2 In2 Br1 99.46(7) . . ?
N1 In2 In1 114.7(3) . . ?
Br2 In2 In1 118.99(6) . . ?
Br1 In2 In1 125.27(6) . . ?
N2 In3 Br4 100.4(3) . . ?
N2 In3 Br3 96.6(3) . . ?
Br4 In3 Br3 98.89(9) . . ?
N2 In3 In1 113.5(3) . . ?
Br4 In3 In1 117.29(6) . . ?
Br3 In3 In1 125.68(7) . . ?
N3 In4 Br5 100.2(3) . . ?
N3 In4 Br6 96.7(3) . . ?
Br5 In4 Br6 98.87(9) . . ?
N3 In4 In1 113.5(3) . . ?
Br5 In4 In1 117.23(6) . . ?
Br6 In4 In1 125.82(7) . . ?
N4 In5 Br7 96.7(3) . . ?
N4 In5 Br8 96.3(3) . . ?
Br7 In5 Br8 99.40(7) . . ?
N4 In5 In1 114.5(3) . . ?
Br7 In5 In1 118.96(5) . . ?
Br8 In5 In1 125.30(6) . . ?
C7 N1 C5 108.7(12) . . ?
C7 N1 C1 107.8(15) . . ?
C5 N1 C1 104.4(13) . . ?
C7 N1 In2 114.4(11) . . ?
C5 N1 In2 111.8(8) . . ?
C1 N1 In2 109.1(10) . . ?
C8 N2 C14 110.8(12) . . ?
C8 N2 C12 106.7(12) . . ?
C14 N2 C12 108.6(12) . . ?
C8 N2 In3 107.8(9) . . ?
C14 N2 In3 109.1(8) . . ?
C12 N2 In3 113.8(8) . . ?
C19 N3 C15 110.9(12) . . ?
C19 N3 C21 107.8(12) . . ?
C15 N3 C21 109.9(12) . . ?
C19 N3 In4 107.9(8) . . ?
C15 N3 In4 107.4(9) . . ?
C21 N3 In4 113.0(8) . . ?
C28 N4 C22 109.6(15) . . ?
C28 N4 C26 107.4(12) . . ?
C22 N4 C26 105.8(14) . . ?
C28 N4 In5 113.2(11) . . ?
C22 N4 In5 108.9(11) . . ?
C26 N4 In5 111.6(8) . . ?
C29 N5 C29 111.8(9) 2_765 . ?
C29 N5 C29 111.8(9) 2_765 3_675 ?
C29 N5 C29 111.8(9) . 3_675 ?
C32 N6 C32 110.3(10) . 2_765 ?
C32 N6 C32 110.3(10) . 3_675 ?
C32 N6 C32 110.3(10) 2_765 3_675 ?
C35 N7 C35 111.2(8) . 3_775 ?
C35 N7 C35 111.2(8) . 2_755 ?
C35 N7 C35 111.2(8) 3_775 2_755 ?
C38 N8 C38 109.6(10) 3_775 . ?
C38 N8 C38 109.6(10) 3_775 2_755 ?
C38 N8 C38 109.6(10) . 2_755 ?
C41 N9 C41 109.6(16) . 3_665 ?
C41 N9 C41 109.6(16) . 2_655 ?
C41 N9 C41 109.6(16) 3_665 2_655 ?
C41A N9A C41A 101(3) . 3_665 ?
C41A N9A C41A 101(3) . 2_655 ?
C41A N9A C41A 101(3) 3_665 2_655 ?
C44 N10 C44 104(2) 3_665 2_655 ?
C44 N10 C44 104(2) 3_665 . ?
C44 N10 C44 104(2) 2_655 . ?
C44A N10A C44A 114.4(14) 3_665 2_655 ?
C44A N10A C44A 114.4(14) 3_665 . ?
C44A N10A C44A 114.4(14) 2_655 . ?
C2 C1 N1 113.7(17) . . ?
C1 C2 C3 106(2) . . ?
C6 C3 C4 110.7(18) . . ?
C6 C3 C2 111.3(19) . . ?
C4 C3 C2 104.0(18) . . ?
C5 C4 C3 110.0(15) . . ?
C4 C5 N1 114.5(12) . . ?
C3 C6 C7 110.6(18) . . ?
N1 C7 C6 109.3(17) . . ?
N2 C8 C9 112.5(13) . . ?
C10 C9 C8 106.9(12) . . ?
C9 C10 C13 109.4(15) . . ?
C9 C10 C11 109.9(13) . . ?
C13 C10 C11 108.1(14) . . ?
C12 C11 C10 108.4(14) . . ?
C11 C12 N2 111.9(13) . . ?
C10 C13 C14 107.1(13) . . ?
N2 C14 C13 112.4(13) . . ?
N3 C15 C16 109.4(13) . . ?
C17 C16 C15 109.5(13) . . ?
C16 C17 C18 109.2(15) . . ?
C16 C17 C20 108.2(14) . . ?
C18 C17 C20 108.2(13) . . ?
C17 C18 C19 108.1(12) . . ?
N3 C19 C18 112.2(13) . . ?
C21 C20 C17 110.7(13) . . ?
C20 C21 N3 109.2(13) . . ?
N4 C22 C23 114.7(18) . . ?
C22 C23 C24 104(2) . . ?
C27 C24 C25 110.7(18) . . ?
C27 C24 C23 115(2) . . ?
C25 C24 C23 102(2) . . ?
C26 C25 C24 107.2(14) . . ?
C25 C26 N4 115.4(12) . . ?
C24 C27 C28 108.4(19) . . ?
N4 C28 C27 110.8(17) . . ?
N5 C29 C30 107.8(13) . . ?
C31 C30 C29 108.1(13) . . ?
C30 C31 C30 109.1(10) . 2_765 ?
C30 C31 C30 109.1(10) . 3_675 ?
C30 C31 C30 109.1(10) 2_765 3_675 ?
N6 C32 C33 109.0(15) . . ?
C34 C33 C32 106.5(18) . . ?
C33 C34 C33 110.9(12) . 2_765 ?
C33 C34 C33 110.9(12) . 3_675 ?
C33 C34 C33 110.9(12) 2_765 3_675 ?
N7 C35 C36 108.9(12) . . ?
C35 C36 C37 108.4(13) . . ?
C36 C37 C36 108.0(10) . 3_775 ?
C36 C37 C36 108.0(10) . 2_755 ?
C36 C37 C36 108.0(10) 3_775 2_755 ?
N8 C38 C39 110.0(16) . . ?
C40 C39 C38 107.0(18) . . ?
C39 C40 C39 110.4(12) 3_775 . ?
C39 C40 C39 110.4(12) 3_775 2_755 ?
C39 C40 C39 110.4(12) . 2_755 ?
N9 C41 C42 111(2) . . ?
N9A C41A C42A 121(3) . . ?
C41 C42 C43 108(3) . . ?
C41A C42A C43A 104(2) . . ?
C42 C43 C42 109(2) . 3_665 ?
C42 C43 C42 109(2) . 2_655 ?
C42 C43 C42 109(2) 3_665 2_655 ?
C42A C43A C42A 109.6(17) . 3_665 ?
C42A C43A C42A 109.6(17) . 2_655 ?
C42A C43A C42A 109.6(17) 3_665 2_655 ?
N10 C44 C45 117(3) . . ?
N10A C44A C45A 105(3) . . ?
C44 C45 C46 106(2) . . ?
C46A C45A C44A 109(3) . . ?
C45 C46 C45 109.9(18) 3_665 2_655 ?
C45 C46 C45 109.9(18) 3_665 . ?
C45 C46 C45 109.9(18) 2_655 . ?
C45A C46A C45A 109(2) 3_665 2_655 ?
C45A C46A C45A 109(2) 3_665 . ?
C45A C46A C45A 109(2) 2_655 . ?
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 In5 2.7451(13) . ?
In1 In2 2.7460(14) . ?
In1 In3 2.7471(14) . ?
In1 In4 2.7484(14) . ?
In2 N1 2.260(13) . ?
In2 Br2 2.5519(19) . ?
In2 Br1 2.5652(19) . ?
In3 N2 2.297(11) . ?
In3 Br4 2.565(2) . ?
In3 Br3 2.588(2) . ?
In4 N3 2.298(11) . ?
In4 Br5 2.566(2) . ?
In4 Br6 2.586(2) . ?
In5 N4 2.268(14) . ?
In5 Br7 2.5534(19) . ?
In5 Br8 2.5663(19) . ?
N1 C7 1.49(2) . ?
N1 C5 1.535(18) . ?
N1 C1 1.55(2) . ?
N2 C8 1.448(19) . ?
N2 C14 1.451(19) . ?
N2 C12 1.537(19) . ?
N3 C19 1.469(19) . ?
N3 C15 1.48(2) . ?
N3 C21 1.541(18) . ?
N4 C28 1.46(2) . ?
N4 C22 1.48(2) . ?
N4 C26 1.525(19) . ?
N5 C29 1.470(15) 2_765 ?
N5 C29 1.470(15) . ?
N5 C29 1.470(15) 3_675 ?
N6 C32 1.438(17) . ?
N6 C32 1.438(17) 2_765 ?
N6 C32 1.438(17) 3_675 ?
N7 C35 1.479(15) . ?
N7 C35 1.479(15) 3_775 ?
N7 C35 1.479(15) 2_755 ?
N8 C38 1.443(18) 3_775 ?
N8 C38 1.443(19) . ?
N8 C38 1.443(18) 2_755 ?
N9 C41 1.473(17) . ?
N9 C41 1.473(17) 3_665 ?
N9 C41 1.473(17) 2_655 ?
N9A C41A 1.475(19) . ?
N9A C41A 1.475(19) 3_665 ?
N9A C41A 1.475(19) 2_655 ?
N10 C44 1.479(17) 3_665 ?
N10 C44 1.479(17) 2_655 ?
N10 C44 1.479(17) . ?
N10A C44A 1.457(17) 3_665 ?
N10A C44A 1.457(17) 2_655 ?
N10A C44A 1.457(17) . ?
C1 C2 1.54(3) . ?
C2 C3 1.62(3) . ?
C3 C6 1.47(3) . ?
C3 C4 1.51(3) . ?
C4 C5 1.45(2) . ?
C6 C7 1.60(3) . ?
C8 C9 1.55(2) . ?
C9 C10 1.51(2) . ?
C10 C13 1.53(2) . ?
C10 C11 1.57(3) . ?
C11 C12 1.48(2) . ?
C13 C14 1.54(2) . ?
C15 C16 1.56(2) . ?
C16 C17 1.52(3) . ?
C17 C18 1.52(2) . ?
C17 C20 1.56(3) . ?
C18 C19 1.52(2) . ?
C20 C21 1.50(2) . ?
C22 C23 1.57(3) . ?
C23 C24 1.63(3) . ?
C24 C27 1.46(4) . ?
C24 C25 1.56(3) . ?
C25 C26 1.47(2) . ?
C27 C28 1.61(3) . ?
C29 C30 1.60(2) . ?
C30 C31 1.533(18) . ?
C31 C30 1.533(18) 2_765 ?
C31 C30 1.533(18) 3_675 ?
C32 C33 1.56(2) . ?
C33 C34 1.46(2) . ?
C34 C33 1.46(2) 2_765 ?
C34 C33 1.46(2) 3_675 ?
C35 C36 1.54(2) . ?
C36 C37 1.564(17) . ?
C37 C36 1.564(17) 3_775 ?
C37 C36 1.564(17) 2_755 ?
C38 C39 1.56(2) . ?
C39 C40 1.47(2) . ?
C40 C39 1.47(2) 3_775 ?
C40 C39 1.47(2) 2_755 ?
C41 C42 1.516(18) . ?
C41A C42A 1.518(19) . ?
C42 C43 1.521(17) . ?
C42A C43A 1.528(18) . ?
C43 C42 1.521(17) 3_665 ?
C43 C42 1.521(17) 2_655 ?
C43A C42A 1.528(18) 3_665 ?
C43A C42A 1.528(18) 2_655 ?
C44 C45 1.510(19) . ?
C44A C45A 1.522(19) . ?
C45 C46 1.515(18) . ?
C45A C46A 1.520(19) . ?
C46 C45 1.515(18) 3_665 ?
C46 C45 1.515(18) 2_655 ?
C46A C45A 1.520(19) 3_665 ?
C46A C45A 1.520(19) 2_655 ?
