#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313365.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_4313365
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_sum            'C26 H53 B Cl4 In2 Li N3 O2'
_chemical_formula_weight         828.90
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2219(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1901(14)
_cell_length_b                   10.4585(8)
_cell_length_c                   20.3996(15)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    193(2)
_cell_volume                     3726.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  WinGX-1.64.00
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22959
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS, V 2.01, Software for Area-Detector Absorption
    Corrections; Bruker AXS Inc., Madison, WI, 2000.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0295
_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)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                6206
_reflns_number_total             7591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206286_8.cif
_cod_data_source_block           6
_cod_database_code               4313365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.529582(10) 0.464970(19) 0.264233(10) 0.02341(6) Uani 1 1 d . . .
In2 In 0.372922(11) 0.39918(2) 0.150375(10) 0.02777(6) Uani 1 1 d . . .
Cl1 Cl 0.52968(4) 0.44804(8) 0.38380(4) 0.03579(18) Uani 1 1 d . A .
Cl2 Cl 0.38733(6) 0.38980(10) 0.03882(4) 0.0545(2) Uani 1 1 d . . .
Cl3 Cl 0.23783(4) 0.39544(9) 0.13187(5) 0.0479(2) Uani 1 1 d . . .
Cl4 Cl 0.63378(4) 0.62654(7) 0.30307(4) 0.03413(17) Uani 1 1 d . A .
O1 O 0.72237(12) 0.5012(2) 0.46583(11) 0.0423(6) Uani 1 1 d . A .
O2A O 0.5952(5) 0.7556(11) 0.4596(5) 0.0390(15) Uani 0.60 1 d P A 1
O2B O 0.6180(9) 0.753(2) 0.4527(10) 0.061(4) Uani 0.40 1 d P A 2
N1 N 0.56201(13) 0.3408(2) 0.19632(12) 0.0265(5) Uani 1 1 d . . .
N2 N 0.44766(12) 0.2780(2) 0.22394(11) 0.0230(5) Uani 1 1 d . . .
N3 N 0.43278(13) 0.5713(2) 0.19685(13) 0.0304(6) Uani 1 1 d . . .
H3N H 0.4520 0.6078 0.1635 0.036 Uiso 1 1 calc R . .
C10 C 0.62087(17) 0.3653(3) 0.15942(16) 0.0336(7) Uani 1 1 d . . .
C11 C 0.60999(19) 0.5025(3) 0.13195(17) 0.0408(8) Uani 1 1 d . . .
H11A H 0.6157 0.5623 0.1700 0.049 Uiso 1 1 calc R . .
H11B H 0.5587 0.5114 0.1002 0.049 Uiso 1 1 calc R . .
H11C H 0.6486 0.5214 0.1081 0.049 Uiso 1 1 calc R . .
C12 C 0.70018(18) 0.3503(4) 0.20941(19) 0.0496(9) Uani 1 1 d . . .
H12A H 0.7067 0.2622 0.2265 0.060 Uiso 1 1 calc R . .
H12B H 0.7055 0.4094 0.2477 0.060 Uiso 1 1 calc R . .
H12C H 0.7393 0.3695 0.1861 0.060 Uiso 1 1 calc R . .
C13 C 0.6118(2) 0.2766(4) 0.09794(18) 0.0487(9) Uani 1 1 d . . .
H13A H 0.6183 0.1876 0.1136 0.058 Uiso 1 1 calc R . .
H13B H 0.6506 0.2977 0.0746 0.058 Uiso 1 1 calc R . .
H13C H 0.5607 0.2877 0.0663 0.058 Uiso 1 1 calc R . .
C20 C 0.41121(15) 0.1874(3) 0.26290(14) 0.0251(6) Uani 1 1 d . . .
C21 C 0.36318(16) 0.2632(3) 0.30005(15) 0.0308(7) Uani 1 1 d . . .
H21A H 0.3223 0.3085 0.2666 0.037 Uiso 1 1 calc R . .
H21B H 0.3958 0.3252 0.3309 0.037 Uiso 1 1 calc R . .
H21C H 0.3406 0.2044 0.3265 0.037 Uiso 1 1 calc R . .
C22 C 0.47430(17) 0.1167(3) 0.31603(16) 0.0326(7) Uani 1 1 d . . .
H22A H 0.5054 0.0672 0.2929 0.039 Uiso 1 1 calc R . .
H22B H 0.4510 0.0587 0.3423 0.039 Uiso 1 1 calc R . .
H22C H 0.5068 0.1787 0.3469 0.039 Uiso 1 1 calc R . .
C23 C 0.35832(16) 0.0915(3) 0.21517(15) 0.0309(7) Uani 1 1 d . . .
H23A H 0.3880 0.0415 0.1909 0.037 Uiso 1 1 calc R . .
H23B H 0.3175 0.1378 0.1821 0.037 Uiso 1 1 calc R . .
H23C H 0.3356 0.0339 0.2421 0.037 Uiso 1 1 calc R . .
C30 C 0.39142(16) 0.6774(3) 0.22107(16) 0.0314(7) Uani 1 1 d . . .
C31 C 0.33380(19) 0.7371(3) 0.16035(19) 0.0480(9) Uani 1 1 d . . .
H31A H 0.2981 0.6713 0.1361 0.058 Uiso 1 1 calc R . .
H31B H 0.3607 0.7743 0.1295 0.058 Uiso 1 1 calc R . .
H31C H 0.3053 0.8043 0.1762 0.058 Uiso 1 1 calc R . .
C32 C 0.34912(18) 0.6194(3) 0.26983(18) 0.0415(8) Uani 1 1 d . . .
H32A H 0.3126 0.5549 0.2454 0.050 Uiso 1 1 calc R . .
H32B H 0.3216 0.6870 0.2864 0.050 Uiso 1 1 calc R . .
H32C H 0.3863 0.5793 0.3086 0.050 Uiso 1 1 calc R . .
C33 C 0.44707(18) 0.7764(3) 0.25975(19) 0.0434(8) Uani 1 1 d . . .
H33A H 0.4837 0.7359 0.2988 0.052 Uiso 1 1 calc R . .
H33B H 0.4190 0.8436 0.2761 0.052 Uiso 1 1 calc R . .
H33C H 0.4747 0.8140 0.2295 0.052 Uiso 1 1 calc R . .
C41 C 0.51912(16) 0.1003(3) 0.16374(15) 0.0293(6) Uani 1 1 d . . .
C42 C 0.57952(17) 0.0199(3) 0.19590(17) 0.0356(7) Uani 1 1 d . . .
H42 H 0.6145 0.0463 0.2376 0.043 Uiso 1 1 calc R . .
C43 C 0.5898(2) -0.0981(3) 0.16837(19) 0.0443(9) Uani 1 1 d . . .
H43 H 0.6310 -0.1518 0.1916 0.053 Uiso 1 1 calc R . .
C44 C 0.5404(2) -0.1374(3) 0.1077(2) 0.0506(10) Uani 1 1 d . . .
H44 H 0.5479 -0.2175 0.0885 0.061 Uiso 1 1 calc R . .
C45 C 0.4797(2) -0.0604(3) 0.07444(19) 0.0456(9) Uani 1 1 d . . .
H45 H 0.4453 -0.0876 0.0326 0.055 Uiso 1 1 calc R . .
C46 C 0.46929(18) 0.0571(3) 0.10239(16) 0.0353(7) Uani 1 1 d . . .
H46 H 0.4273 0.1093 0.0793 0.042 Uiso 1 1 calc R . .
C51 C 0.7385(2) 0.4593(5) 0.5348(2) 0.0708(13) Uani 1 1 d . . .
H51A H 0.7912 0.4851 0.5601 0.085 Uiso 1 1 calc R . .
H51B H 0.7356 0.3648 0.5360 0.085 Uiso 1 1 calc R . .
C52 C 0.6841(2) 0.5142(4) 0.56826(19) 0.0589(11) Uani 1 1 d . . .
H52A H 0.6970 0.4854 0.6158 0.071 Uiso 1 1 calc R . .
H52B H 0.6321 0.4863 0.5443 0.071 Uiso 1 1 calc R . .
H52C H 0.6868 0.6078 0.5670 0.071 Uiso 1 1 calc R . .
C53 C 0.7686(2) 0.4369(4) 0.42858(19) 0.0514(10) Uani 1 1 d . . .
H53A H 0.8219 0.4303 0.4580 0.062 Uiso 1 1 calc R . .
H53B H 0.7692 0.4886 0.3881 0.062 Uiso 1 1 calc R . .
C54 C 0.7394(2) 0.3059(4) 0.4058(2) 0.0666(12) Uani 1 1 d . . .
H54A H 0.7720 0.2665 0.3805 0.080 Uiso 1 1 calc R . .
H54B H 0.6868 0.3119 0.3762 0.080 Uiso 1 1 calc R . .
H54C H 0.7401 0.2535 0.4458 0.080 Uiso 1 1 calc R . .
C61A C 0.5348(5) 0.7367(10) 0.4924(5) 0.049(2) Uani 0.60 1 d P A 1
H61A H 0.5536 0.7645 0.5406 0.059 Uiso 0.60 1 calc PR A 1
H61B H 0.5231 0.6442 0.4922 0.059 Uiso 0.60 1 calc PR A 1
C62A C 0.4634(6) 0.8069(11) 0.4592(6) 0.071(3) Uani 0.60 1 d P A 1
H62A H 0.4255 0.7912 0.4843 0.085 Uiso 0.60 1 calc PR A 1
H62B H 0.4432 0.7774 0.4120 0.085 Uiso 0.60 1 calc PR A 1
H62C H 0.4743 0.8987 0.4595 0.085 Uiso 0.60 1 calc PR A 1
C63A C 0.6293(6) 0.8701(9) 0.4701(6) 0.102(4) Uani 0.60 1 d P A 1
H63A H 0.6413 0.8903 0.5194 0.123 Uiso 0.60 1 calc PR A 1
H63B H 0.5924 0.9352 0.4453 0.123 Uiso 0.60 1 calc PR A 1
C64A C 0.6960(11) 0.8812(17) 0.4502(10) 0.119(9) Uani 0.60 1 d P A 1
H64A H 0.7168 0.9677 0.4604 0.143 Uiso 0.60 1 calc PR A 1
H64B H 0.6846 0.8650 0.4011 0.143 Uiso 0.60 1 calc PR A 1
H64C H 0.7336 0.8188 0.4752 0.143 Uiso 0.60 1 calc PR A 1
C61B C 0.5639(7) 0.8216(16) 0.4837(8) 0.089(4) Uani 0.40 1 d P A 2
H61C H 0.5868 0.8282 0.5337 0.107 Uiso 0.40 1 calc PR A 2
H61D H 0.5553 0.9093 0.4649 0.107 Uiso 0.40 1 calc PR A 2
C62B C 0.4928(11) 0.7565(18) 0.4702(10) 0.086(6) Uani 0.40 1 d P A 2
H62D H 0.4595 0.8006 0.4933 0.103 Uiso 0.40 1 calc PR A 2
H62E H 0.5016 0.6685 0.4872 0.103 Uiso 0.40 1 calc PR A 2
H62F H 0.4683 0.7554 0.4209 0.103 Uiso 0.40 1 calc PR A 2
C63B C 0.6878(11) 0.8471(18) 0.4652(10) 0.064(6) Uani 0.40 1 d P A 2
H63C H 0.7010 0.8786 0.5128 0.077 Uiso 0.40 1 calc PR A 2
H63D H 0.7327 0.8006 0.4588 0.077 Uiso 0.40 1 calc PR A 2
C64B C 0.6703(9) 0.9583(15) 0.4174(9) 0.095(5) Uani 0.40 1 d P A 2
H64D H 0.7160 1.0119 0.4245 0.114 Uiso 0.40 1 calc PR A 2
H64E H 0.6287 1.0086 0.4262 0.114 Uiso 0.40 1 calc PR A 2
H64F H 0.6548 0.9272 0.3702 0.114 Uiso 0.40 1 calc PR A 2
B1 B 0.51155(18) 0.2388(3) 0.19438(16) 0.0258(7) Uani 1 1 d . . .
Li1 Li 0.6337(3) 0.6004(5) 0.4194(3) 0.0366(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'
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 102.88(9) . . ?
N1 In1 Cl1 133.73(7) . . ?
N3 In1 Cl1 115.83(6) . . ?
N1 In1 N2 62.81(8) . . ?
N3 In1 N2 83.63(8) . . ?
Cl1 In1 N2 96.17(5) . . ?
N1 In1 Cl4 107.42(6) . . ?
N3 In1 Cl4 105.02(6) . . ?
Cl1 In1 Cl4 86.77(2) . . ?
N2 In1 Cl4 168.63(5) . . ?
N1 In1 B1 30.23(9) . . ?
N3 In1 B1 98.79(9) . . ?
Cl1 In1 B1 115.08(7) . . ?
N2 In1 B1 33.24(8) . . ?
Cl4 In1 B1 136.12(7) . . ?
N1 In1 In2 75.29(6) . . ?
N3 In1 In2 42.67(6) . . ?
Cl1 In1 In2 117.367(19) . . ?
N2 In1 In2 41.75(5) . . ?
Cl4 In1 In2 144.77(2) . . ?
B1 In1 In2 58.94(7) . . ?
N2 In2 N3 92.41(9) . . ?
N2 In2 Cl2 115.56(6) . . ?
N3 In2 Cl2 106.07(7) . . ?
N2 In2 Cl3 121.85(6) . . ?
N3 In2 Cl3 116.80(6) . . ?
Cl2 In2 Cl3 103.52(3) . . ?
N2 In2 In1 49.95(6) . . ?
N3 In2 In1 43.37(6) . . ?
Cl2 In2 In1 113.01(3) . . ?
Cl3 In2 In1 141.94(3) . . ?
Li1 Cl1 In1 91.96(12) . . ?
Li1 Cl4 In1 91.53(13) . . ?
C51 O1 C53 112.7(3) . . ?
C51 O1 Li1 124.3(3) . . ?
C53 O1 Li1 121.4(3) . . ?
C63A O2A C61A 115.1(8) . . ?
C63A O2A Li1 125.7(6) . . ?
C61A O2A Li1 117.9(8) . . ?
C61B O2B C63B 103.3(16) . . ?
C61B O2B Li1 141.5(15) . . ?
C63B O2B Li1 114.4(9) . . ?
B1 N1 C10 132.3(2) . . ?
B1 N1 In1 100.77(17) . . ?
C10 N1 In1 126.86(18) . . ?
C20 N2 B1 122.9(2) . . ?
C20 N2 In2 117.17(16) . . ?
B1 N2 In2 106.89(17) . . ?
C20 N2 In1 129.80(16) . . ?
B1 N2 In1 83.51(16) . . ?
In2 N2 In1 88.30(8) . . ?
C30 N3 In2 121.26(17) . . ?
C30 N3 In1 123.63(19) . . ?
In2 N3 In1 93.97(9) . . ?
N1 C10 C12 108.8(2) . . ?
N1 C10 C13 112.4(2) . . ?
C12 C10 C13 110.5(3) . . ?
N1 C10 C11 107.9(2) . . ?
C12 C10 C11 110.0(3) . . ?
C13 C10 C11 107.1(3) . . ?
N2 C20 C21 109.5(2) . . ?
N2 C20 C22 108.9(2) . . ?
C21 C20 C22 108.6(2) . . ?
N2 C20 C23 111.5(2) . . ?
C21 C20 C23 108.0(2) . . ?
C22 C20 C23 110.2(2) . . ?
N3 C30 C33 110.8(2) . . ?
N3 C30 C31 109.4(3) . . ?
C33 C30 C31 110.8(3) . . ?
N3 C30 C32 107.9(2) . . ?
C33 C30 C32 108.4(3) . . ?
C31 C30 C32 109.5(3) . . ?
C42 C41 C46 117.1(3) . . ?
C42 C41 B1 120.4(3) . . ?
C46 C41 B1 122.5(3) . . ?
C43 C42 C41 121.5(3) . . ?
C44 C43 C42 120.1(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 119.7(3) . . ?
C45 C46 C41 121.6(3) . . ?
O1 C51 C52 111.0(3) . . ?
O1 C53 C54 112.4(3) . . ?
O2A C61A C62A 113.7(10) . . ?
O2A C63A C64A 115.5(11) . . ?
C62B C61B O2B 111.1(14) . . ?
C64B C63B O2B 111.6(15) . . ?
N1 B1 N2 110.7(2) . . ?
N1 B1 C41 125.0(2) . . ?
N2 B1 C41 124.2(2) . . ?
N2 B1 In1 63.26(14) . . ?
C41 B1 In1 167.7(2) . . ?
O2B Li1 O1 119.6(7) . . ?
O2B Li1 O2A 12.3(7) . . ?
O1 Li1 O2A 124.6(4) . . ?
O2B Li1 Cl4 108.6(7) . . ?
O1 Li1 Cl4 108.5(2) . . ?
O2A Li1 Cl4 114.0(4) . . ?
O2B Li1 Cl1 120.4(6) . . ?
O1 Li1 Cl1 105.6(3) . . ?
O2A Li1 Cl1 108.5(4) . . ?
Cl4 Li1 Cl1 89.69(18) . . ?
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 2.100(2) . ?
In1 N3 2.208(2) . ?
In1 Cl1 2.4450(8) . ?
In1 N2 2.457(2) . ?
In1 Cl4 2.4973(7) . ?
In1 B1 2.733(3) . ?
In1 In2 3.2079(3) . ?
In2 N2 2.137(2) . ?
In2 N3 2.179(2) . ?
In2 Cl2 2.3643(9) . ?
In2 Cl3 2.3800(8) . ?
Cl1 Li1 2.425(5) . ?
Cl4 Li1 2.389(5) . ?
O1 C51 1.424(4) . ?
O1 C53 1.447(4) . ?
O1 Li1 1.929(6) . ?
O2A C63A 1.338(16) . ?
O2A C61A 1.450(11) . ?
O2A Li1 2.029(10) . ?
O2B C61B 1.493(14) . ?
O2B C63B 1.57(3) . ?
O2B Li1 1.79(2) . ?
N1 B1 1.401(4) . ?
N1 C10 1.493(3) . ?
N2 C20 1.504(3) . ?
N2 B1 1.508(4) . ?
N3 C30 1.500(4) . ?
C10 C12 1.524(4) . ?
C10 C13 1.531(4) . ?
C10 C11 1.533(4) . ?
C20 C21 1.528(4) . ?
C20 C22 1.531(4) . ?
C20 C23 1.535(4) . ?
C30 C33 1.507(4) . ?
C30 C31 1.516(4) . ?
C30 C32 1.542(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.399(4) . ?
C41 B1 1.599(4) . ?
C42 C43 1.390(4) . ?
C43 C44 1.374(5) . ?
C44 C45 1.381(5) . ?
C45 C46 1.390(4) . ?
C51 C52 1.468(5) . ?
C53 C54 1.495(6) . ?
C61A C62A 1.481(10) . ?
C63A C64A 1.388(18) . ?
C61B C62B 1.42(2) . ?
C63B C64B 1.49(2) . ?
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 N2 65.45(10) . . . . ?
N3 In1 In2 N2 -165.87(11) . . . . ?
Cl1 In1 In2 N2 -66.53(8) . . . . ?
Cl4 In1 In2 N2 164.95(8) . . . . ?
B1 In1 In2 N2 37.68(10) . . . . ?
N1 In1 In2 N3 -128.67(11) . . . . ?
Cl1 In1 In2 N3 99.34(9) . . . . ?
N2 In1 In2 N3 165.87(11) . . . . ?
Cl4 In1 In2 N3 -29.17(9) . . . . ?
B1 In1 In2 N3 -156.45(12) . . . . ?
N1 In1 In2 Cl2 -39.34(7) . . . . ?
N3 In1 In2 Cl2 89.33(9) . . . . ?
Cl1 In1 In2 Cl2 -171.33(3) . . . . ?
N2 In1 In2 Cl2 -104.80(8) . . . . ?
Cl4 In1 In2 Cl2 60.16(4) . . . . ?
B1 In1 In2 Cl2 -67.12(8) . . . . ?
N1 In1 In2 Cl3 158.02(7) . . . . ?
N3 In1 In2 Cl3 -73.31(10) . . . . ?
Cl1 In1 In2 Cl3 26.03(4) . . . . ?
N2 In1 In2 Cl3 92.57(8) . . . . ?
Cl4 In1 In2 Cl3 -102.48(5) . . . . ?
B1 In1 In2 Cl3 130.24(8) . . . . ?
N1 In1 Cl1 Li1 109.48(16) . . . . ?
N3 In1 Cl1 Li1 -106.82(15) . . . . ?
N2 In1 Cl1 Li1 167.29(14) . . . . ?
Cl4 In1 Cl1 Li1 -1.69(13) . . . . ?
B1 In1 Cl1 Li1 138.72(15) . . . . ?
In2 In1 Cl1 Li1 -154.81(13) . . . . ?
N1 In1 Cl4 Li1 -133.36(15) . . . . ?
N3 In1 Cl4 Li1 117.61(15) . . . . ?
Cl1 In1 Cl4 Li1 1.71(13) . . . . ?
N2 In1 Cl4 Li1 -103.6(3) . . . . ?
B1 In1 Cl4 Li1 -121.91(16) . . . . ?
In2 In1 Cl4 Li1 137.61(13) . . . . ?
N3 In1 N1 B1 -85.34(19) . . . . ?
Cl1 In1 N1 B1 61.5(2) . . . . ?
N2 In1 N1 B1 -9.55(17) . . . . ?
Cl4 In1 N1 B1 164.14(16) . . . . ?
In2 In1 N1 B1 -52.47(17) . . . . ?
N3 In1 N1 C10 91.9(2) . . . . ?
Cl1 In1 N1 C10 -121.3(2) . . . . ?
N2 In1 N1 C10 167.7(3) . . . . ?
Cl4 In1 N1 C10 -18.6(2) . . . . ?
B1 In1 N1 C10 177.2(3) . . . . ?
In2 In1 N1 C10 124.8(2) . . . . ?
N3 In2 N2 C20 125.13(18) . . . . ?
Cl2 In2 N2 C20 -125.77(16) . . . . ?
Cl3 In2 N2 C20 1.3(2) . . . . ?
In1 In2 N2 C20 134.8(2) . . . . ?
N3 In2 N2 B1 -92.34(18) . . . . ?
Cl2 In2 N2 B1 16.75(19) . . . . ?
Cl3 In2 N2 B1 143.78(16) . . . . ?
In1 In2 N2 B1 -82.69(17) . . . . ?
N3 In2 N2 In1 -9.66(8) . . . . ?
Cl2 In2 N2 In1 99.44(6) . . . . ?
Cl3 In2 N2 In1 -133.53(4) . . . . ?
N1 In1 N2 C20 136.8(2) . . . . ?
N3 In1 N2 C20 -115.2(2) . . . . ?
Cl1 In1 N2 C20 0.2(2) . . . . ?
Cl4 In1 N2 C20 104.7(3) . . . . ?
B1 In1 N2 C20 128.1(3) . . . . ?
In2 In1 N2 C20 -124.7(2) . . . . ?
N1 In1 N2 B1 8.76(15) . . . . ?
N3 In1 N2 B1 116.79(16) . . . . ?
Cl1 In1 N2 B1 -127.81(15) . . . . ?
Cl4 In1 N2 B1 -23.4(4) . . . . ?
In2 In1 N2 B1 107.21(16) . . . . ?
N1 In1 N2 In2 -98.45(10) . . . . ?
N3 In1 N2 In2 9.58(8) . . . . ?
Cl1 In1 N2 In2 124.98(6) . . . . ?
Cl4 In1 N2 In2 -130.6(2) . . . . ?
B1 In1 N2 In2 -107.21(16) . . . . ?
N2 In2 N3 C30 -123.0(2) . . . . ?
Cl2 In2 N3 C30 119.5(2) . . . . ?
Cl3 In2 N3 C30 4.8(2) . . . . ?
In1 In2 N3 C30 -133.8(2) . . . . ?
N2 In2 N3 In1 10.78(9) . . . . ?
Cl2 In2 N3 In1 -106.71(7) . . . . ?
Cl3 In2 N3 In1 138.58(5) . . . . ?
N1 In1 N3 C30 -177.1(2) . . . . ?
Cl1 In1 N3 C30 28.9(2) . . . . ?
N2 In1 N3 C30 122.7(2) . . . . ?
Cl4 In1 N3 C30 -64.8(2) . . . . ?
B1 In1 N3 C30 152.4(2) . . . . ?
In2 In1 N3 C30 132.1(2) . . . . ?
N1 In1 N3 In2 50.77(10) . . . . ?
Cl1 In1 N3 In2 -103.20(7) . . . . ?
N2 In1 N3 In2 -9.41(8) . . . . ?
Cl4 In1 N3 In2 163.07(5) . . . . ?
B1 In1 N3 In2 20.26(10) . . . . ?
B1 N1 C10 C12 -107.7(4) . . . . ?
In1 N1 C10 C12 76.0(3) . . . . ?
B1 N1 C10 C13 15.1(5) . . . . ?
In1 N1 C10 C13 -161.3(2) . . . . ?
B1 N1 C10 C11 132.9(3) . . . . ?
In1 N1 C10 C11 -43.4(3) . . . . ?
B1 N2 C20 C21 166.4(2) . . . . ?
In2 N2 C20 C21 -57.5(3) . . . . ?
In1 N2 C20 C21 55.1(3) . . . . ?
B1 N2 C20 C22 47.8(3) . . . . ?
In2 N2 C20 C22 -176.09(17) . . . . ?
In1 N2 C20 C22 -63.5(3) . . . . ?
B1 N2 C20 C23 -74.1(3) . . . . ?
In2 N2 C20 C23 62.0(2) . . . . ?
In1 N2 C20 C23 174.61(17) . . . . ?
In2 N3 C30 C33 172.1(2) . . . . ?
In1 N3 C30 C33 52.0(3) . . . . ?
In2 N3 C30 C31 -65.5(3) . . . . ?
In1 N3 C30 C31 174.45(19) . . . . ?
In2 N3 C30 C32 53.6(3) . . . . ?
In1 N3 C30 C32 -66.5(3) . . . . ?
C46 C41 C42 C43 -0.2(4) . . . . ?
B1 C41 C42 C43 -176.5(3) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C42 C43 C44 C45 -1.0(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 C41 0.2(5) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
B1 C41 C46 C45 175.9(3) . . . . ?
C53 O1 C51 C52 -172.7(4) . . . . ?
Li1 O1 C51 C52 -6.8(6) . . . . ?
C51 O1 C53 C54 78.9(4) . . . . ?
Li1 O1 C53 C54 -87.6(4) . . . . ?
C63A O2A C61A C62A 73.6(14) . . . . ?
Li1 O2A C61A C62A -118.1(10) . . . . ?
C61A O2A C63A C64A 168.3(13) . . . . ?
Li1 O2A C63A C64A 1.1(19) . . . . ?
C63B O2B C61B C62B 173.2(15) . . . . ?
Li1 O2B C61B C62B -18(3) . . . . ?
C61B O2B C63B C64B -75(2) . . . . ?
Li1 O2B C63B C64B 112.4(17) . . . . ?
C10 N1 B1 N2 -162.1(3) . . . . ?
In1 N1 B1 N2 14.9(3) . . . . ?
C10 N1 B1 C41 16.7(5) . . . . ?
In1 N1 B1 C41 -166.3(2) . . . . ?
C10 N1 B1 In1 -177.0(4) . . . . ?
C20 N2 B1 N1 -146.5(2) . . . . ?
In2 N2 B1 N1 73.7(3) . . . . ?
In1 N2 B1 N1 -12.5(2) . . . . ?
C20 N2 B1 C41 34.7(4) . . . . ?
In2 N2 B1 C41 -105.2(3) . . . . ?
In1 N2 B1 C41 168.6(3) . . . . ?
C20 N2 B1 In1 -133.9(2) . . . . ?
In2 N2 B1 In1 86.23(10) . . . . ?
C42 C41 B1 N1 67.7(4) . . . . ?
C46 C41 B1 N1 -108.4(3) . . . . ?
C42 C41 B1 N2 -113.6(3) . . . . ?
C46 C41 B1 N2 70.2(4) . . . . ?
C42 C41 B1 In1 10.7(11) . . . . ?
C46 C41 B1 In1 -165.4(8) . . . . ?
N3 In1 B1 N1 100.53(18) . . . . ?
Cl1 In1 B1 N1 -135.47(16) . . . . ?
N2 In1 B1 N1 164.4(3) . . . . ?
Cl4 In1 B1 N1 -22.1(2) . . . . ?
In2 In1 B1 N1 116.44(19) . . . . ?
N1 In1 B1 N2 -164.4(3) . . . . ?
N3 In1 B1 N2 -63.85(16) . . . . ?
Cl1 In1 B1 N2 60.15(16) . . . . ?
Cl4 In1 B1 N2 173.53(10) . . . . ?
In2 In1 B1 N2 -47.95(13) . . . . ?
N1 In1 B1 C41 65.4(9) . . . . ?
N3 In1 B1 C41 166.0(9) . . . . ?
Cl1 In1 B1 C41 -70.0(10) . . . . ?
N2 In1 B1 C41 -130.2(10) . . . . ?
Cl4 In1 B1 C41 43.4(10) . . . . ?
In2 In1 B1 C41 -178.1(10) . . . . ?
C61B O2B Li1 O1 -114(2) . . . . ?
C63B O2B Li1 O1 53.3(16) . . . . ?
C61B O2B Li1 O2A 3(2) . . . . ?
C63B O2B Li1 O2A 171(6) . . . . ?
C61B O2B Li1 Cl4 120(2) . . . . ?
C63B O2B Li1 Cl4 -71.9(15) . . . . ?
C61B O2B Li1 Cl1 19(3) . . . . ?
C63B O2B Li1 Cl1 -172.9(11) . . . . ?
C51 O1 Li1 O2B 59.1(8) . . . . ?
C53 O1 Li1 O2B -136.1(7) . . . . ?
C51 O1 Li1 O2A 45.8(6) . . . . ?
C53 O1 Li1 O2A -149.4(5) . . . . ?
C51 O1 Li1 Cl4 -175.6(3) . . . . ?
C53 O1 Li1 Cl4 -10.8(4) . . . . ?
C51 O1 Li1 Cl1 -80.6(4) . . . . ?
C53 O1 Li1 Cl1 84.2(3) . . . . ?
C63A O2A Li1 O2B 1(4) . . . . ?
C61A O2A Li1 O2B -165(5) . . . . ?
C63A O2A Li1 O1 71.2(12) . . . . ?
C61A O2A Li1 O1 -95.6(8) . . . . ?
C63A O2A Li1 Cl4 -65.4(11) . . . . ?
C61A O2A Li1 Cl4 127.7(7) . . . . ?
C63A O2A Li1 Cl1 -163.6(10) . . . . ?
C61A O2A Li1 Cl1 29.5(9) . . . . ?
In1 Cl4 Li1 O2B -123.9(6) . . . . ?
In1 Cl4 Li1 O1 104.6(2) . . . . ?
In1 Cl4 Li1 O2A -111.9(4) . . . . ?
In1 Cl4 Li1 Cl1 -1.72(13) . . . . ?
In1 Cl1 Li1 O2B 113.3(8) . . . . ?
In1 Cl1 Li1 O1 -107.3(2) . . . . ?
In1 Cl1 Li1 O2A 117.0(4) . . . . ?
In1 Cl1 Li1 Cl4 1.76(14) . . . . ?
