#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313363.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_4313363
loop_
_publ_author_name
'Tristram Chivers'
'Chantall Fedorchuk'
'Gabriele Schatte'
'Masood Parvez'
_publ_contact_author_address
; Department of Chemistry
    University of Calgary
    Calgary Alberta T2N 1N4
    Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
 Syntheses and X-ray Structures of Monocyclic, Bicyclic, and Spirocyclic
 Gallium and Indium Boraamidinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2084
_journal_page_last               2093
_journal_paper_doi               10.1021/ic0206286
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         ' C28 H46 B2 Cl3 In2 N4, C8 H16 Li O2'
_chemical_formula_sum            'C36 H62 B2 Cl3 In2 Li N4 O2'
_chemical_formula_weight         947.45
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.7511(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5690(2)
_cell_length_b                   20.2680(2)
_cell_length_c                   20.4090(2)
_cell_measurement_reflns_used    11840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     4437.93(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-02), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-02 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR-97 (A. Altomare, G. Cascarano et al.)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23679
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.883
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         12891
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0482
_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)+(0.0469P)²+9.5999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                9258
_reflns_number_total             12891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206286_6.cif
_cod_data_source_block           4
_cod_original_cell_volume        4437.92(9)
_cod_database_code               4313363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.14051(2) 0.325720(12) 0.377442(15) 0.02573(7) Uani 1 1 d . . .
In2 In 0.05506(2) 0.305005(14) 0.342869(16) 0.03207(8) Uani 1 1 d . . .
Cl1 Cl -0.18927(11) 0.36774(5) 0.46305(7) 0.0423(2) Uani 1 1 d . . .
Cl2 Cl 0.27773(10) 0.30217(7) 0.46106(7) 0.0547(3) Uani 1 1 d . . .
Cl3 Cl 0.12991(11) 0.34022(7) 0.26053(7) 0.0502(3) Uani 1 1 d . . .
N1 N -0.2713(3) 0.35244(14) 0.25207(17) 0.0274(6) Uani 1 1 d . . .
N2 N -0.0580(3) 0.38811(14) 0.33130(18) 0.0273(6) Uani 1 1 d . . .
N3 N -0.0493(3) 0.21783(15) 0.29208(19) 0.0322(7) Uani 1 1 d . . .
N4 N -0.0150(3) 0.24589(15) 0.41930(18) 0.0306(7) Uani 1 1 d . . .
C10 C -0.4050(4) 0.33738(19) 0.1940(2) 0.0356(9) Uani 1 1 d . . .
C11 C -0.4256(4) 0.2692(2) 0.2156(3) 0.0545(13) Uani 1 1 d . . .
H11A H -0.3944 0.2689 0.2735 0.065 Uiso 1 1 calc R . .
H11B H -0.3807 0.2360 0.2081 0.065 Uiso 1 1 calc R . .
H11C H -0.5148 0.2589 0.1793 0.065 Uiso 1 1 calc R . .
C12 C -0.4773(4) 0.3887(3) 0.2044(3) 0.0560(13) Uani 1 1 d . . .
H12A H -0.4452 0.3897 0.2624 0.067 Uiso 1 1 calc R . .
H12B H -0.5659 0.3770 0.1690 0.067 Uiso 1 1 calc R . .
H12C H -0.4671 0.4323 0.1885 0.067 Uiso 1 1 calc R . .
C13 C -0.4543(4) 0.3357(2) 0.1040(3) 0.0489(11) Uani 1 1 d . . .
H13A H -0.4079 0.3027 0.0975 0.059 Uiso 1 1 calc R . .
H13B H -0.4437 0.3792 0.0881 0.059 Uiso 1 1 calc R . .
H13C H -0.5429 0.3241 0.0683 0.059 Uiso 1 1 calc R . .
C20 C 0.0073(4) 0.45247(18) 0.3733(2) 0.0347(8) Uani 1 1 d . . .
C21 C 0.1048(4) 0.4405(2) 0.4663(3) 0.0494(11) Uani 1 1 d . . .
H21A H 0.0642 0.4221 0.4887 0.059 Uiso 1 1 calc R . .
H21B H 0.1450 0.4824 0.4941 0.059 Uiso 1 1 calc R . .
H21C H 0.1677 0.4094 0.4757 0.059 Uiso 1 1 calc R . .
C22 C 0.0707(5) 0.4809(2) 0.3395(3) 0.0547(13) Uani 1 1 d . . .
H22A H 0.1309 0.4490 0.3468 0.066 Uiso 1 1 calc R . .
H22B H 0.1143 0.5217 0.3694 0.066 Uiso 1 1 calc R . .
H22C H 0.0082 0.4907 0.2804 0.066 Uiso 1 1 calc R . .
C23 C -0.0867(4) 0.5020(2) 0.3621(3) 0.0450(10) Uani 1 1 d . . .
H23A H -0.1276 0.4833 0.3842 0.054 Uiso 1 1 calc R . .
H23B H -0.1495 0.5117 0.3030 0.054 Uiso 1 1 calc R . .
H23C H -0.0434 0.5428 0.3919 0.054 Uiso 1 1 calc R . .
C30 C -0.0940(4) 0.1891(2) 0.2109(3) 0.0383(9) Uani 1 1 d . . .
C31 C -0.1991(5) 0.1392(2) 0.1769(3) 0.0508(12) Uani 1 1 d . . .
H31A H -0.2691 0.1603 0.1711 0.061 Uiso 1 1 calc R . .
H31B H -0.1691 0.1018 0.2150 0.061 Uiso 1 1 calc R . .
H31C H -0.2267 0.1236 0.1226 0.061 Uiso 1 1 calc R . .
C32 C 0.0163(5) 0.1575(3) 0.2205(3) 0.0537(12) Uani 1 1 d . . .
H32A H 0.0830 0.1901 0.2425 0.064 Uiso 1 1 calc R . .
H32B H -0.0104 0.1420 0.1664 0.064 Uiso 1 1 calc R . .
H32C H 0.0472 0.1201 0.2588 0.064 Uiso 1 1 calc R . .
C33 C -0.1476(5) 0.2448(2) 0.1465(3) 0.0482(11) Uani 1 1 d . . .
H33A H -0.0834 0.2785 0.1654 0.058 Uiso 1 1 calc R . .
H33B H -0.2192 0.2647 0.1397 0.058 Uiso 1 1 calc R . .
H33C H -0.1743 0.2267 0.0934 0.058 Uiso 1 1 calc R . .
C40 C 0.0572(4) 0.2258(2) 0.5090(2) 0.0407(10) Uani 1 1 d . . .
C41 C 0.1229(5) 0.2865(2) 0.5639(3) 0.0495(11) Uani 1 1 d . . .
H41A H 0.0606 0.3194 0.5514 0.059 Uiso 1 1 calc R . .
H41B H 0.1783 0.3053 0.5532 0.059 Uiso 1 1 calc R . .
H41C H 0.1719 0.2736 0.6223 0.059 Uiso 1 1 calc R . .
C42 C -0.0261(5) 0.1958(2) 0.5283(3) 0.0531(12) Uani 1 1 d . . .
H42A H -0.0686 0.1568 0.4934 0.064 Uiso 1 1 calc R . .
H42B H -0.0882 0.2284 0.5169 0.064 Uiso 1 1 calc R . .
H42C H 0.0251 0.1830 0.5868 0.064 Uiso 1 1 calc R . .
C43 C 0.1585(5) 0.1761(2) 0.5309(3) 0.0560(13) Uani 1 1 d . . .
H43A H 0.1194 0.1364 0.4968 0.067 Uiso 1 1 calc R . .
H43B H 0.2075 0.1642 0.5896 0.067 Uiso 1 1 calc R . .
H43C H 0.2134 0.1959 0.5203 0.067 Uiso 1 1 calc R . .
C51 C -0.2252(4) 0.43618(19) 0.1724(2) 0.0351(9) Uani 1 1 d . . .
C52 C -0.1765(4) 0.4234(2) 0.1303(3) 0.0420(10) Uani 1 1 d . . .
H52 H -0.1174 0.3890 0.1491 0.050 Uiso 1 1 calc . . .
C53 C -0.2127(5) 0.4603(3) 0.0610(3) 0.0527(12) Uani 1 1 d . . .
H53 H -0.1798 0.4496 0.0325 0.063 Uiso 1 1 calc . . .
C54 C -0.2950(5) 0.5114(3) 0.0335(3) 0.0605(15) Uani 1 1 d . . .
H54 H -0.3188 0.5366 -0.0134 0.073 Uiso 1 1 calc . . .
C55 C -0.3429(5) 0.5258(3) 0.0751(3) 0.0604(14) Uani 1 1 d . . .
H55 H -0.4000 0.5612 0.0569 0.072 Uiso 1 1 calc . . .
C56 C -0.3083(5) 0.4887(2) 0.1434(3) 0.0485(11) Uani 1 1 d . . .
H56 H -0.3423 0.4995 0.1712 0.058 Uiso 1 1 calc . . .
C61 C -0.1145(4) 0.12637(19) 0.3540(3) 0.0395(9) Uani 1 1 d . . .
C62 C -0.0542(5) 0.0664(2) 0.3653(3) 0.0517(12) Uani 1 1 d . . .
H62 H 0.0199 0.0666 0.3700 0.062 Uiso 1 1 calc . . .
C63 C -0.1002(6) 0.0068(2) 0.3699(4) 0.0662(16) Uani 1 1 d . . .
H63 H -0.0565 -0.0329 0.3786 0.079 Uiso 1 1 calc . . .
C64 C -0.2075(6) 0.0047(2) 0.3620(4) 0.0688(16) Uani 1 1 d . . .
H64 H -0.2387 -0.0362 0.3649 0.083 Uiso 1 1 calc . . .
C65 C -0.2709(5) 0.0628(3) 0.3497(3) 0.0573(13) Uani 1 1 d . . .
H65 H -0.3456 0.0618 0.3443 0.069 Uiso 1 1 calc . . .
C66 C -0.2248(5) 0.1226(2) 0.3453(3) 0.0454(10) Uani 1 1 d . . .
H66 H -0.2696 0.1619 0.3362 0.054 Uiso 1 1 calc . . .
O1 O 0.4215(4) 0.4216(2) 0.3959(3) 0.0797(13) Uani 1 1 d . . .
C71 C 0.3657(7) 0.4890(4) 0.3699(6) 0.117(3) Uani 1 1 d . . .
H71A H 0.3391 0.5031 0.4034 0.141 Uiso 1 1 calc R . .
H71B H 0.2915 0.4884 0.3109 0.141 Uiso 1 1 calc R . .
C72 C 0.4608(7) 0.5365(5) 0.3822(6) 0.119(3) Uani 1 1 d . . .
H72A H 0.4214 0.5711 0.3390 0.142 Uiso 1 1 calc R . .
H72B H 0.5091 0.5575 0.4375 0.142 Uiso 1 1 calc R . .
C73 C 0.5369(9) 0.4936(4) 0.3746(8) 0.134(4) Uani 1 1 d . . .
H73A H 0.6218 0.5120 0.4036 0.161 Uiso 1 1 calc R . .
H73B H 0.4997 0.4861 0.3157 0.161 Uiso 1 1 calc R . .
C74 C 0.5402(8) 0.4285(5) 0.4165(8) 0.149(5) Uani 1 1 d . . .
H74A H 0.5594 0.3904 0.3957 0.178 Uiso 1 1 calc R . .
H74B H 0.6044 0.4311 0.4774 0.178 Uiso 1 1 calc R . .
O2 O 0.4289(4) 0.2687(3) 0.3725(2) 0.0796(13) Uani 1 1 d D . .
C81 C 0.5512(7) 0.2513(4) 0.4347(5) 0.109(3) Uani 1 1 d D B .
H81A H 0.5673 0.2528 0.4889 0.131 Uiso 1 1 calc R . .
H81B H 0.6080 0.2831 0.4362 0.131 Uiso 1 1 calc R . .
C82 C 0.5754(9) 0.1850(5) 0.4198(6) 0.121(3) Uani 1 1 d D . .
H82A H 0.5918 0.1543 0.4631 0.145 Uiso 1 1 calc R B .
H82B H 0.6488 0.1851 0.4202 0.145 Uiso 1 1 calc R . .
C83 C 0.4621(9) 0.1648(5) 0.3374(7) 0.119(3) Uani 1 1 d D B .
H83A H 0.4457 0.1170 0.3348 0.143 Uiso 1 1 calc R A 1
H83B H 0.4665 0.1771 0.2923 0.143 Uiso 1 1 calc R A 1
C84 C 0.3662(11) 0.2062(9) 0.3356(15) 0.104(7) Uani 0.56(3) 1 d PDU B 1
H84A H 0.2898 0.2125 0.2780 0.125 Uiso 0.56(3) 1 calc PR B 1
H84B H 0.3434 0.1848 0.3683 0.125 Uiso 0.56(3) 1 calc PR B 1
C84' C 0.383(2) 0.2288(12) 0.3024(10) 0.124(10) Uani 0.44(3) 1 d PDU B 2
H84C H 0.3931 0.2512 0.2637 0.149 Uiso 0.44(3) 1 calc PR B 2
H84D H 0.2935 0.2188 0.2726 0.149 Uiso 0.44(3) 1 calc PR B 2
B1 B -0.1902(4) 0.3917(2) 0.2486(3) 0.0290(8) Uani 1 1 d . . .
B2 B -0.0599(4) 0.1957(2) 0.3527(3) 0.0319(9) Uani 1 1 d . . .
Li1 Li 0.3396(9) 0.3386(6) 0.3783(6) 0.072(3) Uani 1 1 d . B .
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'
B B 0.0013 0.0007 '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'
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'
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 N4 124.01(12) . . ?
N1 In1 N2 67.07(11) . . ?
N4 In1 N2 96.61(12) . . ?
N1 In1 Cl1 113.28(9) . . ?
N4 In1 Cl1 119.74(9) . . ?
N2 In1 Cl1 122.87(8) . . ?
N1 In1 B1 31.62(12) . . ?
N4 In1 B1 116.17(12) . . ?
N2 In1 B1 35.52(12) . . ?
Cl1 In1 B1 122.32(9) . . ?
N1 In1 In2 87.76(9) . . ?
N4 In1 In2 53.85(9) . . ?
N2 In1 In2 43.83(7) . . ?
Cl1 In1 In2 149.53(3) . . ?
B1 In1 In2 65.37(9) . . ?
N3 In2 N2 112.20(12) . . ?
N3 In2 Cl2 121.20(9) . . ?
N2 In2 Cl2 118.88(8) . . ?
N3 In2 Cl3 109.39(9) . . ?
N2 In2 Cl3 104.45(8) . . ?
Cl2 In2 Cl3 84.64(4) . . ?
N3 In2 N4 61.20(11) . . ?
N2 In2 N4 85.94(10) . . ?
Cl2 In2 N4 94.75(7) . . ?
Cl3 In2 N4 168.49(7) . . ?
N3 In2 In1 79.48(9) . . ?
N2 In2 In1 45.15(8) . . ?
Cl2 In2 In1 118.67(3) . . ?
Cl3 In2 In1 147.12(3) . . ?
N4 In2 In1 41.68(6) . . ?
Li1 Cl2 In2 92.9(2) . . ?
Li1 Cl3 In2 92.5(3) . . ?
B1 N1 C10 134.5(3) . . ?
B1 N1 In1 96.0(2) . . ?
C10 N1 In1 129.3(2) . . ?
C20 N2 B1 117.8(3) . . ?
C20 N2 In2 118.3(2) . . ?
B1 N2 In2 115.1(2) . . ?
C20 N2 In1 121.2(2) . . ?
B1 N2 In1 86.5(2) . . ?
In2 N2 In1 91.02(10) . . ?
B2 N3 C30 131.5(3) . . ?
B2 N3 In2 103.7(2) . . ?
C30 N3 In2 124.8(3) . . ?
B2 N4 C40 121.3(3) . . ?
B2 N4 In1 112.0(2) . . ?
C40 N4 In1 117.4(2) . . ?
B2 N4 In2 82.1(2) . . ?
C40 N4 In2 131.0(3) . . ?
In1 N4 In2 84.47(10) . . ?
N1 C10 C13 113.0(4) . . ?
N1 C10 C11 108.0(3) . . ?
C13 C10 C11 107.8(4) . . ?
N1 C10 C12 109.1(3) . . ?
C13 C10 C12 109.7(4) . . ?
C11 C10 C12 109.2(4) . . ?
C22 C20 N2 111.8(3) . . ?
C22 C20 C23 109.8(4) . . ?
N2 C20 C23 109.7(3) . . ?
C22 C20 C21 109.0(4) . . ?
N2 C20 C21 109.1(3) . . ?
C23 C20 C21 107.4(4) . . ?
N3 C30 C31 113.4(4) . . ?
N3 C30 C32 108.7(4) . . ?
C31 C30 C32 110.5(4) . . ?
N3 C30 C33 108.8(3) . . ?
C31 C30 C33 106.1(4) . . ?
C32 C30 C33 109.4(4) . . ?
N4 C40 C41 109.0(3) . . ?
N4 C40 C42 112.7(4) . . ?
C41 C40 C42 108.8(4) . . ?
N4 C40 C43 109.3(3) . . ?
C41 C40 C43 107.4(4) . . ?
C42 C40 C43 109.6(4) . . ?
C56 C51 C52 116.5(4) . . ?
C56 C51 B1 121.7(4) . . ?
C52 C51 B1 121.7(4) . . ?
C51 C52 C53 121.4(4) . . ?
C54 C53 C52 120.9(5) . . ?
C53 C54 C55 118.7(4) . . ?
C54 C55 C56 120.5(5) . . ?
C55 C56 C51 121.9(5) . . ?
C66 C61 C62 116.4(4) . . ?
C66 C61 B2 121.2(3) . . ?
C62 C61 B2 122.4(4) . . ?
C63 C62 C61 121.6(5) . . ?
C64 C63 C62 120.6(5) . . ?
C63 C64 C65 119.6(5) . . ?
C64 C65 C66 119.8(5) . . ?
C65 C66 C61 121.9(4) . . ?
C74 O1 C71 104.8(6) . . ?
C74 O1 Li1 124.7(6) . . ?
C71 O1 Li1 128.6(5) . . ?
O1 C71 C72 109.3(6) . . ?
C73 C72 C71 101.3(8) . . ?
C72 C73 C74 103.6(8) . . ?
O1 C74 C73 106.1(7) . . ?
C81 O2 C84' 108.7(8) . . ?
C81 O2 C84 104.2(8) . . ?
C81 O2 Li1 125.6(6) . . ?
C84' O2 Li1 125.6(7) . . ?
C84 O2 Li1 119.1(6) . . ?
O2 C81 C82 110.0(7) . . ?
C81 C82 C83 106.3(7) . . ?
C82 C83 C84 98.8(9) . . ?
C82 C83 C84' 103.7(9) . . ?
O2 C84 C83 104.3(9) . . ?
O2 C84' C83 105.1(10) . . ?
N1 B1 N2 110.2(3) . . ?
N1 B1 C51 126.7(3) . . ?
N2 B1 C51 123.1(3) . . ?
N1 B1 In1 52.39(17) . . ?
N2 B1 In1 57.93(17) . . ?
C51 B1 In1 175.3(3) . . ?
N3 B2 N4 112.2(3) . . ?
N3 B2 C61 126.5(4) . . ?
N4 B2 C61 121.3(3) . . ?
O2 Li1 O1 110.1(5) . . ?
O2 Li1 Cl3 111.3(5) . . ?
O1 Li1 Cl3 112.2(5) . . ?
O2 Li1 Cl2 108.7(6) . . ?
O1 Li1 Cl2 123.0(5) . . ?
Cl3 Li1 Cl2 89.9(3) . . ?
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 2.105(3) . ?
In1 N4 2.114(3) . ?
In1 N2 2.243(3) . ?
In1 Cl1 2.3730(10) . ?
In1 B1 2.642(4) . ?
In1 In2 3.1636(4) . ?
In2 N3 2.099(3) . ?
In2 N2 2.191(3) . ?
In2 Cl2 2.4550(11) . ?
In2 Cl3 2.5408(12) . ?
In2 N4 2.566(3) . ?
Cl2 Li1 2.417(11) . ?
Cl3 Li1 2.345(10) . ?
N1 B1 1.393(5) . ?
N1 C10 1.469(5) . ?
N2 C20 1.513(5) . ?
N2 B1 1.538(5) . ?
N3 B2 1.404(5) . ?
N3 C30 1.490(5) . ?
N4 B2 1.497(5) . ?
N4 C40 1.511(5) . ?
C10 C13 1.523(6) . ?
C10 C11 1.528(6) . ?
C10 C12 1.531(6) . ?
C20 C22 1.508(6) . ?
C20 C23 1.526(6) . ?
C20 C21 1.529(6) . ?
C30 C31 1.525(6) . ?
C30 C32 1.527(6) . ?
C30 C33 1.536(6) . ?
C40 C41 1.528(6) . ?
C40 C42 1.532(7) . ?
C40 C43 1.534(6) . ?
C51 C56 1.392(6) . ?
C51 C52 1.393(6) . ?
C51 B1 1.598(5) . ?
C52 C53 1.395(6) . ?
C53 C54 1.367(8) . ?
C54 C55 1.381(8) . ?
C55 C56 1.388(6) . ?
C61 C66 1.398(7) . ?
C61 C62 1.403(6) . ?
C61 B2 1.595(6) . ?
C62 C63 1.389(7) . ?
C63 C64 1.364(9) . ?
C64 C65 1.387(8) . ?
C65 C66 1.391(7) . ?
O1 C74 1.400(9) . ?
O1 C71 1.492(9) . ?
O1 Li1 1.925(13) . ?
C71 C72 1.503(11) . ?
C72 C73 1.429(11) . ?
C73 C74 1.558(14) . ?
O2 C81 1.383(7) . ?
O2 C84' 1.414(13) . ?
O2 C84 1.454(13) . ?
O2 Li1 1.913(12) . ?
C81 C82 1.459(11) . ?
C82 C83 1.481(12) . ?
C83 C84 1.529(13) . ?
C83 C84' 1.552(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 In1 In2 N3 -78.10(12) . . . . ?
N4 In1 In2 N3 58.11(14) . . . . ?
N2 In1 In2 N3 -136.62(14) . . . . ?
Cl1 In1 In2 N3 146.38(10) . . . . ?
B1 In1 In2 N3 -101.25(13) . . . . ?
N1 In1 In2 N2 58.52(14) . . . . ?
N4 In1 In2 N2 -165.27(15) . . . . ?
Cl1 In1 In2 N2 -77.00(12) . . . . ?
B1 In1 In2 N2 35.37(15) . . . . ?
N1 In1 In2 Cl2 161.97(9) . . . . ?
N4 In1 In2 Cl2 -61.82(11) . . . . ?
N2 In1 In2 Cl2 103.45(12) . . . . ?
Cl1 In1 In2 Cl2 26.45(7) . . . . ?
B1 In1 In2 Cl2 138.82(11) . . . . ?
N1 In1 In2 Cl3 31.45(10) . . . . ?
N4 In1 In2 Cl3 167.66(12) . . . . ?
N2 In1 In2 Cl3 -27.07(12) . . . . ?
Cl1 In1 In2 Cl3 -104.07(8) . . . . ?
B1 In1 In2 Cl3 8.30(11) . . . . ?
N1 In1 In2 N4 -136.21(13) . . . . ?
N2 In1 In2 N4 165.27(15) . . . . ?
Cl1 In1 In2 N4 88.27(12) . . . . ?
B1 In1 In2 N4 -159.36(14) . . . . ?
N3 In2 Cl2 Li1 110.8(3) . . . . ?
N2 In2 Cl2 Li1 -102.2(3) . . . . ?
Cl3 In2 Cl2 Li1 1.4(3) . . . . ?
N4 In2 Cl2 Li1 169.8(3) . . . . ?
In1 In2 Cl2 Li1 -154.1(3) . . . . ?
N3 In2 Cl3 Li1 -122.6(3) . . . . ?
N2 In2 Cl3 Li1 117.1(3) . . . . ?
Cl2 In2 Cl3 Li1 -1.4(3) . . . . ?
N4 In2 Cl3 Li1 -88.9(5) . . . . ?
In1 In2 Cl3 Li1 136.5(3) . . . . ?
N4 In1 N1 B1 -85.4(3) . . . . ?
N2 In1 N1 B1 -3.1(2) . . . . ?
Cl1 In1 N1 B1 114.3(2) . . . . ?
In2 In1 N1 B1 -43.0(2) . . . . ?
N4 In1 N1 C10 99.4(3) . . . . ?
N2 In1 N1 C10 -178.3(3) . . . . ?
Cl1 In1 N1 C10 -60.9(3) . . . . ?
B1 In1 N1 C10 -175.2(4) . . . . ?
In2 In1 N1 C10 141.8(3) . . . . ?
N3 In2 N2 C20 173.5(2) . . . . ?
Cl2 In2 N2 C20 23.7(3) . . . . ?
Cl3 In2 N2 C20 -68.1(2) . . . . ?
N4 In2 N2 C20 116.9(3) . . . . ?
In1 In2 N2 C20 126.7(3) . . . . ?
N3 In2 N2 B1 -39.8(3) . . . . ?
Cl2 In2 N2 B1 170.4(2) . . . . ?
Cl3 In2 N2 B1 78.6(2) . . . . ?
N4 In2 N2 B1 -96.4(3) . . . . ?
In1 In2 N2 B1 -86.7(2) . . . . ?
N3 In2 N2 In1 46.83(14) . . . . ?
Cl2 In2 N2 In1 -102.95(9) . . . . ?
Cl3 In2 N2 In1 165.22(7) . . . . ?
N4 In2 N2 In1 -9.76(10) . . . . ?
N1 In1 N2 C20 123.4(3) . . . . ?
N4 In1 N2 C20 -112.4(3) . . . . ?
Cl1 In1 N2 C20 19.6(3) . . . . ?
B1 In1 N2 C20 120.6(3) . . . . ?
In2 In1 N2 C20 -124.3(3) . . . . ?
N1 In1 N2 B1 2.78(19) . . . . ?
N4 In1 N2 B1 127.0(2) . . . . ?
Cl1 In1 N2 B1 -100.97(19) . . . . ?
In2 In1 N2 B1 115.1(2) . . . . ?
N1 In1 N2 In2 -112.29(13) . . . . ?
N4 In1 N2 In2 11.93(12) . . . . ?
Cl1 In1 N2 In2 143.97(6) . . . . ?
B1 In1 N2 In2 -115.1(2) . . . . ?
N2 In2 N3 B2 -77.7(3) . . . . ?
Cl2 In2 N3 B2 71.2(3) . . . . ?
Cl3 In2 N3 B2 166.8(2) . . . . ?
N4 In2 N3 B2 -5.9(2) . . . . ?
In1 In2 N3 B2 -46.0(2) . . . . ?
N2 In2 N3 C30 103.9(3) . . . . ?
Cl2 In2 N3 C30 -107.1(3) . . . . ?
Cl3 In2 N3 C30 -11.5(3) . . . . ?
N4 In2 N3 C30 175.8(3) . . . . ?
In1 In2 N3 C30 135.6(3) . . . . ?
N1 In1 N4 B2 -22.6(3) . . . . ?
N2 In1 N4 B2 -89.4(3) . . . . ?
Cl1 In1 N4 B2 136.6(2) . . . . ?
B1 In1 N4 B2 -58.2(3) . . . . ?
In2 In1 N4 B2 -79.2(3) . . . . ?
N1 In1 N4 C40 -169.7(3) . . . . ?
N2 In1 N4 C40 123.6(3) . . . . ?
Cl1 In1 N4 C40 -10.5(3) . . . . ?
B1 In1 N4 C40 154.7(3) . . . . ?
In2 In1 N4 C40 133.8(3) . . . . ?
N1 In1 N4 In2 56.53(15) . . . . ?
N2 In1 N4 In2 -10.21(10) . . . . ?
Cl1 In1 N4 In2 -144.28(5) . . . . ?
B1 In1 N4 In2 20.92(15) . . . . ?
N3 In2 N4 B2 5.4(2) . . . . ?
N2 In2 N4 B2 123.5(2) . . . . ?
Cl2 In2 N4 B2 -117.77(19) . . . . ?
Cl3 In2 N4 B2 -31.3(5) . . . . ?
In1 In2 N4 B2 113.1(2) . . . . ?
N3 In2 N4 C40 130.4(3) . . . . ?
N2 In2 N4 C40 -111.4(3) . . . . ?
Cl2 In2 N4 C40 7.2(3) . . . . ?
Cl3 In2 N4 C40 93.7(5) . . . . ?
In1 In2 N4 C40 -121.9(3) . . . . ?
N3 In2 N4 In1 -107.70(14) . . . . ?
N2 In2 N4 In1 10.41(11) . . . . ?
Cl2 In2 N4 In1 129.10(8) . . . . ?
Cl3 In2 N4 In1 -144.5(3) . . . . ?
B1 N1 C10 C13 33.8(6) . . . . ?
In1 N1 C10 C13 -152.9(3) . . . . ?
B1 N1 C10 C11 152.9(4) . . . . ?
In1 N1 C10 C11 -33.7(5) . . . . ?
B1 N1 C10 C12 -88.5(5) . . . . ?
In1 N1 C10 C12 84.8(4) . . . . ?
B1 N2 C20 C22 -84.2(4) . . . . ?
In2 N2 C20 C22 61.5(4) . . . . ?
In1 N2 C20 C22 172.0(3) . . . . ?
B1 N2 C20 C23 37.7(5) . . . . ?
In2 N2 C20 C23 -176.5(3) . . . . ?
In1 N2 C20 C23 -66.1(4) . . . . ?
B1 N2 C20 C21 155.1(4) . . . . ?
In2 N2 C20 C21 -59.1(4) . . . . ?
In1 N2 C20 C21 51.3(4) . . . . ?
B2 N3 C30 C31 20.1(6) . . . . ?
In2 N3 C30 C31 -162.0(3) . . . . ?
B2 N3 C30 C32 -103.1(5) . . . . ?
In2 N3 C30 C32 74.7(4) . . . . ?
B2 N3 C30 C33 137.9(4) . . . . ?
In2 N3 C30 C33 -44.3(5) . . . . ?
B2 N4 C40 C41 163.2(4) . . . . ?
In1 N4 C40 C41 -53.0(4) . . . . ?
In2 N4 C40 C41 54.8(4) . . . . ?
B2 N4 C40 C42 -75.9(5) . . . . ?
In1 N4 C40 C42 67.9(4) . . . . ?
In2 N4 C40 C42 175.8(3) . . . . ?
B2 N4 C40 C43 46.1(5) . . . . ?
In1 N4 C40 C43 -170.1(3) . . . . ?
In2 N4 C40 C43 -62.2(5) . . . . ?
C56 C51 C52 C53 -2.1(6) . . . . ?
B1 C51 C52 C53 176.4(4) . . . . ?
C51 C52 C53 C54 1.8(7) . . . . ?
C52 C53 C54 C55 -0.6(8) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C54 C55 C56 C51 -0.1(8) . . . . ?
C52 C51 C56 C55 1.2(7) . . . . ?
B1 C51 C56 C55 -177.3(4) . . . . ?
C66 C61 C62 C63 -1.6(7) . . . . ?
B2 C61 C62 C63 177.1(5) . . . . ?
C61 C62 C63 C64 1.1(9) . . . . ?
C62 C63 C64 C65 -0.3(10) . . . . ?
C63 C64 C65 C66 0.2(9) . . . . ?
C64 C65 C66 C61 -0.8(8) . . . . ?
C62 C61 C66 C65 1.5(7) . . . . ?
B2 C61 C66 C65 -177.3(4) . . . . ?
C74 O1 C71 C72 -4.0(11) . . . . ?
Li1 O1 C71 C72 -168.8(7) . . . . ?
O1 C71 C72 C73 26.8(11) . . . . ?
C71 C72 C73 C74 -36.7(11) . . . . ?
C71 O1 C74 C73 -18.9(10) . . . . ?
Li1 O1 C74 C73 146.7(7) . . . . ?
C72 C73 C74 O1 36.8(11) . . . . ?
C84' O2 C81 C82 -21.1(18) . . . . ?
C84 O2 C81 C82 19.2(14) . . . . ?
Li1 O2 C81 C82 162.2(8) . . . . ?
O2 C81 C82 C83 6.7(11) . . . . ?
C81 C82 C83 C84 -27.8(14) . . . . ?
C81 C82 C83 C84' 8.7(16) . . . . ?
C81 O2 C84 C83 -37.1(18) . . . . ?
C84' O2 C84 C83 65.1(10) . . . . ?
Li1 O2 C84 C83 176.9(10) . . . . ?
C82 C83 C84 O2 39.6(17) . . . . ?
C84' C83 C84 O2 -61.7(11) . . . . ?
C81 O2 C84' C83 26(2) . . . . ?
C84 O2 C84' C83 -63.8(14) . . . . ?
Li1 O2 C84' C83 -157.5(10) . . . . ?
C82 C83 C84' O2 -21(2) . . . . ?
C84 C83 C84' O2 65.3(12) . . . . ?
C10 N1 B1 N2 179.2(4) . . . . ?
In1 N1 B1 N2 4.4(3) . . . . ?
C10 N1 B1 C51 0.6(7) . . . . ?
In1 N1 B1 C51 -174.2(4) . . . . ?
C10 N1 B1 In1 174.8(5) . . . . ?
C20 N2 B1 N1 -127.8(3) . . . . ?
In2 N2 B1 N1 85.4(3) . . . . ?
In1 N2 B1 N1 -4.1(3) . . . . ?
C20 N2 B1 C51 50.9(5) . . . . ?
In2 N2 B1 C51 -96.0(4) . . . . ?
In1 N2 B1 C51 174.5(3) . . . . ?
C20 N2 B1 In1 -123.6(3) . . . . ?
In2 N2 B1 In1 89.51(17) . . . . ?
C56 C51 B1 N1 62.4(6) . . . . ?
C52 C51 B1 N1 -116.0(5) . . . . ?
C56 C51 B1 N2 -116.0(5) . . . . ?
C52 C51 B1 N2 65.6(5) . . . . ?
N4 In1 B1 N1 113.0(2) . . . . ?
N2 In1 B1 N1 175.1(3) . . . . ?
Cl1 In1 B1 N1 -82.2(2) . . . . ?
In2 In1 B1 N1 131.5(2) . . . . ?
N1 In1 B1 N2 -175.1(3) . . . . ?
N4 In1 B1 N2 -62.1(2) . . . . ?
Cl1 In1 B1 N2 102.66(19) . . . . ?
In2 In1 B1 N2 -43.63(16) . . . . ?
C30 N3 B2 N4 -172.2(4) . . . . ?
In2 N3 B2 N4 9.6(4) . . . . ?
C30 N3 B2 C61 6.8(7) . . . . ?
In2 N3 B2 C61 -171.4(3) . . . . ?
C40 N4 B2 N3 -141.4(4) . . . . ?
In1 N4 B2 N3 73.0(4) . . . . ?
In2 N4 B2 N3 -7.7(3) . . . . ?
C40 N4 B2 C61 39.6(5) . . . . ?
In1 N4 B2 C61 -106.0(3) . . . . ?
In2 N4 B2 C61 173.2(3) . . . . ?
C66 C61 B2 N3 -113.8(5) . . . . ?
C62 C61 B2 N3 67.5(6) . . . . ?
C66 C61 B2 N4 65.1(5) . . . . ?
C62 C61 B2 N4 -113.6(5) . . . . ?
C81 O2 Li1 O1 60.1(9) . . . . ?
C84' O2 Li1 O1 -116.1(19) . . . . ?
C84 O2 Li1 O1 -161.8(14) . . . . ?
C81 O2 Li1 Cl3 -174.7(6) . . . . ?
C84' O2 Li1 Cl3 9(2) . . . . ?
C84 O2 Li1 Cl3 -36.6(15) . . . . ?
C81 O2 Li1 Cl2 -77.3(8) . . . . ?
C84' O2 Li1 Cl2 106.6(19) . . . . ?
C84 O2 Li1 Cl2 60.8(14) . . . . ?
C74 O1 Li1 O2 -10.8(10) . . . . ?
C71 O1 Li1 O2 151.3(7) . . . . ?
C74 O1 Li1 Cl3 -135.4(8) . . . . ?
C71 O1 Li1 Cl3 26.6(9) . . . . ?
C74 O1 Li1 Cl2 119.4(8) . . . . ?
C71 O1 Li1 Cl2 -78.6(9) . . . . ?
In2 Cl3 Li1 O2 111.5(5) . . . . ?
In2 Cl3 Li1 O1 -124.5(4) . . . . ?
In2 Cl3 Li1 Cl2 1.4(3) . . . . ?
In2 Cl2 Li1 O2 -114.0(4) . . . . ?
In2 Cl2 Li1 O1 115.2(5) . . . . ?
In2 Cl2 Li1 Cl3 -1.5(3) . . . . ?
