#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009052.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_7009052
loop_
_publ_author_name
'Kimblin, Clare'
'Bridgewater, Brian M.'
'Hascall, Tony'
'Parkin, Gerard'
_publ_section_title
;
 The synthesis and structural characterization of
 bis(mercaptoimidazolyl)hydroborato complexes of lithium, thallium and
 zinc †
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              891
_journal_paper_doi               10.1039/a908411h
_journal_year                    2000
_chemical_formula_sum            'C48 H56 B2 Li2 N8 S4'
_chemical_formula_weight         908.75
_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                106.379(3)
_cell_angle_beta                 101.143(3)
_cell_angle_gamma                97.605(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1350(12)
_cell_length_b                   16.526(3)
_cell_length_c                   20.404(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2530.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13163
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9347
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4484
_reflns_number_total             10289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908411h.txt
_cod_data_source_block           newck10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2530.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009052
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
Li1 Li 0.9981(9) 0.9046(4) 0.4737(4) 0.0478(19) Uani 1 1 d . . .
Li2 Li 0.0579(10) 0.4066(5) 0.0136(4) 0.059(2) Uani 1 1 d . . .
B1 B 0.9669(6) 0.8561(3) 0.3282(3) 0.0370(12) Uani 1 1 d . . .
B2 B 0.2856(7) 0.4398(3) 0.1620(3) 0.0439(13) Uani 1 1 d . . .
S1 S 0.78244(14) 0.98423(7) 0.43822(5) 0.0418(3) Uani 1 1 d . . .
S2 S 0.88839(14) 0.75728(7) 0.45014(5) 0.0440(3) Uani 1 1 d . . .
S3 S -0.10225(15) 0.32516(8) 0.06842(6) 0.0519(4) Uani 1 1 d . . .
S4 S 0.19882(14) 0.56157(8) 0.05848(6) 0.0444(3) Uani 1 1 d . . .
N11 N 0.8874(4) 0.9330(2) 0.31502(17) 0.0364(8) Uani 1 1 d . . .
N12 N 0.7442(4) 1.0369(2) 0.32192(17) 0.0398(9) Uani 1 1 d . . .
N21 N 0.8149(4) 0.7825(2) 0.32005(17) 0.0355(8) Uani 1 1 d . . .
N22 N 0.6225(4) 0.6885(2) 0.33525(17) 0.0368(8) Uani 1 1 d . . .
N31 N 0.1836(4) 0.3640(2) 0.17784(17) 0.0390(9) Uani 1 1 d . . .
N32 N -0.0126(4) 0.2569(2) 0.17343(17) 0.0401(9) Uani 1 1 d . . .
N41 N 0.1896(4) 0.5174(2) 0.17815(16) 0.0380(9) Uani 1 1 d . . .
N42 N 0.0445(4) 0.6171(2) 0.16545(17) 0.0372(8) Uani 1 1 d . . .
C11 C 0.8089(5) 0.9849(3) 0.3573(2) 0.0346(10) Uani 1 1 d . . .
C12 C 0.7865(6) 1.0177(3) 0.2574(2) 0.0514(12) Uani 1 1 d . . .
H12J H 0.7589 1.0444 0.2229 0.062 Uiso 1 1 calc R . .
C13 C 0.8735(6) 0.9544(3) 0.2536(2) 0.0487(12) Uani 1 1 d . . .
H13J H 0.9182 0.9285 0.2155 0.058 Uiso 1 1 calc R . .
C21 C 0.7749(5) 0.7448(2) 0.3674(2) 0.0364(10) Uani 1 1 d . . .
C22 C 0.6873(5) 0.7484(3) 0.2581(2) 0.0462(12) Uani 1 1 d . . .
H22A H 0.6842 0.7631 0.2167 0.055 Uiso 1 1 calc R . .
C23 C 0.5693(6) 0.6910(3) 0.2675(2) 0.0475(12) Uani 1 1 d . . .
H23A H 0.4688 0.6583 0.2342 0.057 Uiso 1 1 calc R . .
C31 C 0.6468(5) 1.1003(3) 0.3469(2) 0.0390(11) Uani 1 1 d . . .
C32 C 0.4760(5) 1.0746(3) 0.3455(2) 0.0472(12) Uani 1 1 d . . .
C33 C 0.3861(5) 1.1378(3) 0.3702(2) 0.0503(12) Uani 1 1 d . . .
H33A H 0.2708 1.1214 0.3700 0.060 Uiso 1 1 calc R . .
C34 C 0.4616(5) 1.2245(3) 0.3950(2) 0.0386(10) Uani 1 1 d . . .
C35 C 0.6315(5) 1.2475(3) 0.3945(2) 0.0405(11) Uani 1 1 d . . .
H35A H 0.6836 1.3061 0.4109 0.049 Uiso 1 1 calc R . .
C36 C 0.7274(5) 1.1864(3) 0.3706(2) 0.0380(10) Uani 1 1 d . . .
C41 C 0.5202(5) 0.6436(3) 0.3694(2) 0.0356(10) Uani 1 1 d . . .
C42 C 0.5474(5) 0.5635(3) 0.3724(2) 0.0390(11) Uani 1 1 d . . .
C43 C 0.4359(5) 0.5189(3) 0.4004(2) 0.0444(11) Uani 1 1 d . . .
H43A H 0.4514 0.4646 0.4034 0.053 Uiso 1 1 calc R . .
C44 C 0.3025(6) 0.5530(3) 0.4240(2) 0.0454(11) Uani 1 1 d . . .
C45 C 0.2833(5) 0.6334(3) 0.4210(2) 0.0459(11) Uani 1 1 d . . .
H45A H 0.1940 0.6568 0.4374 0.055 Uiso 1 1 calc R . .
C46 C 0.3916(5) 0.6814(3) 0.3946(2) 0.0423(11) Uani 1 1 d . . .
C52 C 0.3884(6) 0.9810(3) 0.3191(3) 0.0744(16) Uani 1 1 d . . .
H52A H 0.4289 0.9508 0.2791 0.112 Uiso 1 1 calc R . .
H52B H 0.2658 0.9765 0.3048 0.112 Uiso 1 1 calc R . .
H52C H 0.4142 0.9555 0.3563 0.112 Uiso 1 1 calc R . .
C54 C 0.3634(5) 1.2921(3) 0.4229(2) 0.0487(12) Uani 1 1 d . . .
H54A H 0.2885 1.3017 0.3839 0.073 Uiso 1 1 calc R . .
H54B H 0.4428 1.3454 0.4510 0.073 Uiso 1 1 calc R . .
H54C H 0.2957 1.2729 0.4520 0.073 Uiso 1 1 calc R . .
C56 C 0.9113(5) 1.2144(3) 0.3725(2) 0.0548(13) Uani 1 1 d . . .
H56A H 0.9780 1.1770 0.3898 0.082 Uiso 1 1 calc R . .
H56B H 0.9524 1.2732 0.4035 0.082 Uiso 1 1 calc R . .
H56C H 0.9226 1.2113 0.3254 0.082 Uiso 1 1 calc R . .
C62 C 0.6918(5) 0.5265(3) 0.3471(2) 0.0535(13) Uani 1 1 d . . .
H62A H 0.6792 0.5214 0.2978 0.080 Uiso 1 1 calc R . .
H62B H 0.6894 0.4700 0.3528 0.080 Uiso 1 1 calc R . .
H62C H 0.7999 0.5641 0.3744 0.080 Uiso 1 1 calc R . .
C64 C 0.1787(6) 0.5015(3) 0.4521(3) 0.0707(15) Uani 1 1 d . . .
H64A H 0.1038 0.5374 0.4717 0.106 Uiso 1 1 calc R . .
H64B H 0.2429 0.4828 0.4885 0.106 Uiso 1 1 calc R . .
H64C H 0.1109 0.4516 0.4140 0.106 Uiso 1 1 calc R . .
C66 C 0.3710(6) 0.7709(3) 0.3942(3) 0.0631(14) Uani 1 1 d . . .
H66A H 0.4822 0.8090 0.4105 0.095 Uiso 1 1 calc R . .
H66B H 0.2984 0.7919 0.4250 0.095 Uiso 1 1 calc R . .
H66C H 0.3192 0.7691 0.3466 0.095 Uiso 1 1 calc R . .
C81 C 0.0271(5) 0.3166(3) 0.1410(2) 0.0397(11) Uani 1 1 d . . .
C82 C 0.2399(6) 0.3330(3) 0.2325(2) 0.0476(12) Uani 1 1 d . . .
H82A H 0.3447 0.3550 0.2663 0.057 Uiso 1 1 calc R . .
C83 C 0.1214(5) 0.2666(3) 0.2299(2) 0.0458(12) Uani 1 1 d . . .
H83A H 0.1284 0.2333 0.2605 0.055 Uiso 1 1 calc R . .
C91 C 0.1426(5) 0.5635(3) 0.1352(2) 0.0343(10) Uani 1 1 d . . .
C92 C 0.1213(6) 0.5434(3) 0.2359(2) 0.0468(12) Uani 1 1 d . . .
H92A H 0.1356 0.5217 0.2741 0.056 Uiso 1 1 calc R . .
C93 C 0.0319(6) 0.6041(3) 0.2290(2) 0.0474(12) Uani 1 1 d . . .
H93A H -0.0276 0.6324 0.2608 0.057 Uiso 1 1 calc R . .
C101 C -0.1708(5) 0.1959(3) 0.1535(2) 0.0380(10) Uani 1 1 d . . .
C102 C -0.1832(6) 0.1152(3) 0.1074(2) 0.0461(12) Uani 1 1 d . . .
C103 C -0.3356(7) 0.0551(3) 0.0922(2) 0.0559(13) Uani 1 1 d . . .
H10A H -0.3472 -0.0001 0.0603 0.067 Uiso 1 1 calc R . .
C104 C -0.4682(6) 0.0745(3) 0.1225(3) 0.0531(13) Uani 1 1 d . . .
C105 C -0.4512(6) 0.1565(4) 0.1670(3) 0.0593(14) Uani 1 1 d . . .
H10B H -0.5416 0.1710 0.1876 0.071 Uiso 1 1 calc R . .
C106 C -0.3027(6) 0.2190(3) 0.1826(2) 0.0474(12) Uani 1 1 d . . .
C111 C -0.0605(5) 0.6619(3) 0.1282(2) 0.0401(11) Uani 1 1 d . . .
C112 C -0.2315(5) 0.6246(3) 0.0979(2) 0.0406(11) Uani 1 1 d . . .
C113 C -0.3297(6) 0.6664(3) 0.0592(2) 0.0494(12) Uani 1 1 d . . .
H11A H -0.4457 0.6420 0.0381 0.059 Uiso 1 1 calc R . .
C114 C -0.2590(6) 0.7438(3) 0.0513(2) 0.0554(13) Uani 1 1 d . . .
C115 C -0.0905(6) 0.7788(3) 0.0830(2) 0.0529(12) Uani 1 1 d . . .
H11B H -0.0433 0.8312 0.0780 0.063 Uiso 1 1 calc R . .
C116 C 0.0148(6) 0.7404(3) 0.1227(2) 0.0441(11) Uani 1 1 d . . .
C122 C -0.0403(7) 0.0920(3) 0.0735(3) 0.0864(18) Uani 1 1 d . . .
H12A H -0.0238 0.1266 0.0431 0.130 Uiso 1 1 calc R . .
H12B H -0.0689 0.0315 0.0458 0.130 Uiso 1 1 calc R . .
H12C H 0.0641 0.1029 0.1097 0.130 Uiso 1 1 calc R . .
C124 C -0.6246(6) 0.0066(3) 0.1101(3) 0.0905(19) Uani 1 1 d . . .
H12D H -0.6558 0.0110 0.1544 0.136 Uiso 1 1 calc R . .
H12E H -0.5999 -0.0500 0.0910 0.136 Uiso 1 1 calc R . .
H12F H -0.7185 0.0151 0.0771 0.136 Uiso 1 1 calc R . .
C126 C -0.2899(6) 0.3092(3) 0.2311(3) 0.0729(16) Uani 1 1 d . . .
H12G H -0.1728 0.3323 0.2583 0.109 Uiso 1 1 calc R . .
H12H H -0.3643 0.3074 0.2627 0.109 Uiso 1 1 calc R . .
H12I H -0.3244 0.3457 0.2033 0.109 Uiso 1 1 calc R . .
C132 C -0.3113(5) 0.5407(3) 0.1055(2) 0.0495(12) Uani 1 1 d . . .
H13A H -0.2395 0.4988 0.0945 0.074 Uiso 1 1 calc R . .
H13B H -0.4236 0.5192 0.0735 0.074 Uiso 1 1 calc R . .
H13C H -0.3219 0.5502 0.1535 0.074 Uiso 1 1 calc R . .
C134 C -0.3678(7) 0.7848(4) 0.0051(3) 0.098(2) Uani 1 1 d . . .
H13D H -0.4411 0.7401 -0.0358 0.147 Uiso 1 1 calc R . .
H13E H -0.2939 0.8232 -0.0100 0.147 Uiso 1 1 calc R . .
H13F H -0.4377 0.8171 0.0318 0.147 Uiso 1 1 calc R . .
C136 C 0.2009(6) 0.7801(3) 0.1545(2) 0.0587(13) Uani 1 1 d . . .
H13G H 0.2320 0.7779 0.2022 0.088 Uiso 1 1 calc R . .
H13H H 0.2212 0.8396 0.1552 0.088 Uiso 1 1 calc R . .
H13I H 0.2695 0.7485 0.1266 0.088 Uiso 1 1 calc R . .
H1B H 1.057(4) 0.878(2) 0.3873(16) 0.031(9) Uiso 1 1 d . . .
H2A H 0.425(4) 0.4539(19) 0.1967(15) 0.024(9) Uiso 1 1 d . . .
H2B H 0.289(4) 0.417(2) 0.1060(17) 0.026(9) Uiso 1 1 d . . .
H1A H 1.040(4) 0.8367(19) 0.2840(16) 0.028(9) Uiso 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'
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'
S S 0.1246 0.1234 '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
H1B Li1 S2 89.0(10) . . ?
H1B Li1 S1 110.3(10) . 2_776 ?
S2 Li1 S1 137.3(3) . 2_776 ?
H1B Li1 S1 93.9(10) . . ?
S2 Li1 S1 113.6(3) . . ?
S1 Li1 S1 103.0(3) 2_776 . ?
H1B Li1 B1 19.4(10) . . ?
S2 Li1 B1 83.5(2) . . ?
S1 Li1 B1 125.8(3) 2_776 . ?
S1 Li1 B1 79.1(2) . . ?
H1B Li1 Li1 109.3(10) . 2_776 ?
S2 Li1 Li1 155.5(5) . 2_776 ?
S1 Li1 Li1 52.0(2) 2_776 2_776 ?
S1 Li1 Li1 51.0(2) . 2_776 ?
B1 Li1 Li1 108.3(4) . 2_776 ?
H2B Li2 S3 84.5(8) . . ?
H2B Li2 S4 75.2(8) . . ?
S3 Li2 S4 129.0(3) . . ?
H2B Li2 S4 162.0(8) . 2_565 ?
S3 Li2 S4 95.3(3) . 2_565 ?
S4 Li2 S4 91.3(3) . 2_565 ?
H2B Li2 Li2 120.2(8) . 2_565 ?
S3 Li2 Li2 121.0(4) . 2_565 ?
S4 Li2 Li2 45.97(19) . 2_565 ?
S4 Li2 Li2 45.34(19) 2_565 2_565 ?
H1A B1 H1B 114(2) . . ?
H1A B1 N21 111.5(15) . . ?
H1B B1 N21 109.2(15) . . ?
H1A B1 N11 104.5(15) . . ?
H1B B1 N11 110.4(15) . . ?
N21 B1 N11 107.0(3) . . ?
H1A B1 Li1 144.6(15) . . ?
H1B B1 Li1 30.8(14) . . ?
N21 B1 Li1 87.9(3) . . ?
N11 B1 Li1 97.1(3) . . ?
H2B B2 H2A 109(2) . . ?
H2B B2 N31 107.0(17) . . ?
H2A B2 N31 106.6(15) . . ?
H2B B2 N41 112.1(16) . . ?
H2A B2 N41 114.4(15) . . ?
N31 B2 N41 107.6(4) . . ?
C11 S1 Li1 108.0(2) . 2_776 ?
C11 S1 Li1 102.2(2) . . ?
Li1 S1 Li1 77.0(3) 2_776 . ?
C21 S2 Li1 93.6(2) . . ?
C81 S3 Li2 110.1(2) . . ?
C91 S4 Li2 86.5(2) . . ?
C91 S4 Li2 103.5(2) . 2_565 ?
Li2 S4 Li2 88.7(3) . 2_565 ?
C11 N11 C13 108.1(3) . . ?
C11 N11 B1 127.3(3) . . ?
C13 N11 B1 124.4(3) . . ?
C11 N12 C12 108.7(4) . . ?
C11 N12 C31 125.7(3) . . ?
C12 N12 C31 125.6(3) . . ?
C21 N21 C22 108.5(3) . . ?
C21 N21 B1 130.2(3) . . ?
C22 N21 B1 121.2(3) . . ?
C21 N22 C23 109.1(3) . . ?
C21 N22 C41 125.6(3) . . ?
C23 N22 C41 124.7(3) . . ?
C81 N31 C82 108.1(3) . . ?
C81 N31 B2 126.9(4) . . ?
C82 N31 B2 125.0(4) . . ?
C81 N32 C83 109.2(3) . . ?
C81 N32 C101 125.5(3) . . ?
C83 N32 C101 125.2(3) . . ?
C91 N41 C92 107.7(3) . . ?
C91 N41 B2 126.7(4) . . ?
C92 N41 B2 125.2(4) . . ?
C91 N42 C93 108.6(3) . . ?
C91 N42 C111 123.5(3) . . ?
C93 N42 C111 126.2(4) . . ?
N11 C11 N12 107.2(3) . . ?
N11 C11 S1 127.9(3) . . ?
N12 C11 S1 124.8(3) . . ?
C13 C12 N12 107.2(4) . . ?
C12 C13 N11 108.8(4) . . ?
N21 C21 N22 106.8(3) . . ?
N21 C21 S2 129.4(3) . . ?
N22 C21 S2 123.7(3) . . ?
C23 C22 N21 108.3(4) . . ?
C22 C23 N22 107.3(4) . . ?
C36 C31 C32 122.2(4) . . ?
C36 C31 N12 118.0(4) . . ?
C32 C31 N12 119.7(4) . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 C52 119.9(4) . . ?
C31 C32 C52 122.0(4) . . ?
C34 C33 C32 121.8(4) . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C54 120.5(4) . . ?
C33 C34 C54 121.2(4) . . ?
C34 C35 C36 122.1(4) . . ?
C31 C36 C35 117.5(4) . . ?
C31 C36 C56 122.4(4) . . ?
C35 C36 C56 120.1(4) . . ?
C42 C41 C46 123.0(4) . . ?
C42 C41 N22 119.0(4) . . ?
C46 C41 N22 117.8(4) . . ?
C41 C42 C43 117.2(4) . . ?
C41 C42 C62 121.4(4) . . ?
C43 C42 C62 121.4(4) . . ?
C44 C43 C42 121.6(4) . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 C64 120.7(4) . . ?
C43 C44 C64 120.5(4) . . ?
C44 C45 C46 122.2(4) . . ?
C45 C46 C41 117.1(4) . . ?
C45 C46 C66 121.1(4) . . ?
C41 C46 C66 121.9(4) . . ?
N31 C81 N32 106.9(3) . . ?
N31 C81 S3 128.9(3) . . ?
N32 C81 S3 124.2(3) . . ?
C83 C82 N31 109.3(4) . . ?
C82 C83 N32 106.5(4) . . ?
N41 C91 N42 107.7(3) . . ?
N41 C91 S4 127.9(3) . . ?
N42 C91 S4 124.3(3) . . ?
C93 C92 N41 109.6(4) . . ?
C92 C93 N42 106.3(4) . . ?
C106 C101 C102 122.2(4) . . ?
C106 C101 N32 118.9(4) . . ?
C102 C101 N32 118.9(4) . . ?
C101 C102 C103 117.7(4) . . ?
C101 C102 C122 121.5(4) . . ?
C103 C102 C122 120.7(4) . . ?
C104 C103 C102 122.0(5) . . ?
C105 C104 C103 118.1(4) . . ?
C105 C104 C124 120.8(5) . . ?
C103 C104 C124 121.0(5) . . ?
C104 C105 C106 121.8(4) . . ?
C101 C106 C105 118.2(4) . . ?
C101 C106 C126 121.6(4) . . ?
C105 C106 C126 120.2(4) . . ?
C112 C111 C116 122.5(4) . . ?
C112 C111 N42 118.5(4) . . ?
C116 C111 N42 119.0(4) . . ?
C111 C112 C113 118.1(4) . . ?
C111 C112 C132 121.7(4) . . ?
C113 C112 C132 120.2(4) . . ?
C112 C113 C114 121.3(4) . . ?
C115 C114 C113 118.5(4) . . ?
C115 C114 C134 121.7(5) . . ?
C113 C114 C134 119.7(5) . . ?
C114 C115 C116 123.0(4) . . ?
C115 C116 C111 116.6(4) . . ?
C115 C116 C136 120.9(4) . . ?
C111 C116 C136 122.5(4) . . ?
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
Li1 H1B 1.86(3) . ?
Li1 S2 2.356(7) . ?
Li1 S1 2.413(7) 2_776 ?
Li1 S1 2.448(7) . ?
Li1 B1 2.798(9) . ?
Li1 Li1 3.026(14) 2_776 ?
Li2 H2B 2.34(3) . ?
Li2 S3 2.389(8) . ?
Li2 S4 2.491(8) . ?
Li2 S4 2.518(8) 2_565 ?
Li2 Li2 3.501(16) 2_565 ?
B1 H1A 1.17(3) . ?
B1 H1B 1.21(3) . ?
B1 N21 1.563(5) . ?
B1 N11 1.565(6) . ?
B2 H2B 1.11(3) . ?
B2 H2A 1.17(3) . ?
B2 N31 1.555(6) . ?
B2 N41 1.577(6) . ?
S1 C11 1.708(4) . ?
S1 Li1 2.413(7) 2_776 ?
S2 C21 1.702(4) . ?
S3 C81 1.696(4) . ?
S4 C91 1.707(4) . ?
S4 Li2 2.518(8) 2_565 ?
N11 C11 1.353(4) . ?
N11 C13 1.383(5) . ?
N12 C11 1.364(5) . ?
N12 C12 1.385(5) . ?
N12 C31 1.435(5) . ?
N21 C21 1.354(5) . ?
N21 C22 1.389(5) . ?
N22 C21 1.368(5) . ?
N22 C23 1.380(5) . ?
N22 C41 1.442(5) . ?
N31 C81 1.354(5) . ?
N31 C82 1.379(5) . ?
N32 C81 1.371(5) . ?
N32 C83 1.380(5) . ?
N32 C101 1.436(5) . ?
N41 C91 1.348(5) . ?
N41 C92 1.383(5) . ?
N42 C91 1.368(5) . ?
N42 C93 1.393(5) . ?
N42 C111 1.446(5) . ?
C12 C13 1.332(5) . ?
C22 C23 1.339(5) . ?
C31 C36 1.390(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.389(6) . ?
C32 C52 1.510(6) . ?
C33 C34 1.387(5) . ?
C34 C35 1.386(5) . ?
C34 C54 1.505(5) . ?
C35 C36 1.394(5) . ?
C36 C56 1.495(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.397(5) . ?
C42 C62 1.507(5) . ?
C43 C44 1.392(5) . ?
C44 C45 1.376(6) . ?
C44 C64 1.530(6) . ?
C45 C46 1.390(5) . ?
C46 C66 1.512(6) . ?
C82 C83 1.343(5) . ?
C92 C93 1.337(5) . ?
C101 C106 1.370(5) . ?
C101 C102 1.376(5) . ?
C102 C103 1.404(6) . ?
C102 C122 1.502(6) . ?
C103 C104 1.374(6) . ?
C104 C105 1.374(6) . ?
C104 C124 1.510(6) . ?
C105 C106 1.402(6) . ?
C106 C126 1.517(6) . ?
C111 C112 1.387(5) . ?
C111 C116 1.403(5) . ?
C112 C113 1.395(5) . ?
C112 C132 1.514(5) . ?
C113 C114 1.397(6) . ?
C114 C115 1.367(6) . ?
C114 C134 1.525(6) . ?
C115 C116 1.400(6) . ?
C116 C136 1.503(5) . ?
