#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322434.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_4322434
loop_
_publ_author_name
'Justin K. Brask'
'Tristram Chivers'
'Glenn P. A. Yap'
_publ_section_title
;
 Template Effects of Lithium Salts on the Crystallization of
 Diazasulfates: X-ray Structures of {THF.Li2[O2S(NtBu)2]}8.2LiOH.2LiCl and
 {(THF.Li)2[O2S(NtBu)2].(THF)LiCl}2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5588
_journal_page_last               5592
_journal_paper_doi               10.1021/ic990632q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C110 H240 Cl2 Li20 N16 O28 S8'
_chemical_formula_weight         2701.36
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5570(12)
_cell_length_b                   15.7307(10)
_cell_length_c                   28.0629(18)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.47
_cell_volume                     7817.9(9)
_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      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8396
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.988674
_exptl_absorpt_correction_T_min  0.665348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00031(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                5913
_reflns_number_total             8396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990632q_1.cif
_cod_data_source_block           tc011
_cod_database_code               4322434
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
S1 S 0.51051(6) -0.12142(7) 0.91936(4) 0.0345(3) Uani 1 1 d . . .
S2 S 0.46863(6) 0.17382(7) 0.89799(4) 0.0379(3) Uani 1 1 d . . .
S3 S 0.54188(6) 0.02382(8) 0.75207(4) 0.0425(4) Uani 1 1 d . . .
S4 S 0.74753(6) 0.03470(8) 0.88068(4) 0.0419(4) Uani 1 1 d . . .
Cl Cl 0.67118(6) 0.03824(8) 1.00938(4) 0.0487(4) Uani 1 1 d . . .
Li1 Li 0.3795(5) 0.0171(6) 0.7170(3) 0.065(3) Uani 1 1 d . . .
Li2 Li 0.7187(5) 0.0228(6) 0.7825(3) 0.063(2) Uani 1 1 d . . .
Li3 Li 0.7902(4) 0.0291(5) 0.9963(3) 0.050(2) Uani 1 1 d . . .
Li4 Li 0.4302(4) 0.0188(5) 0.9660(3) 0.049(2) Uani 1 1 d . . .
Li5 Li 0.5865(4) 0.1096(5) 0.8361(3) 0.048(2) Uani 1 1 d . . .
Li6 Li 0.6250(4) -0.0620(5) 0.8567(3) 0.0436(19) Uani 1 1 d . . .
Li7 Li 0.6012(4) 0.0442(5) 0.9268(3) 0.0404(18) Uani 1 1 d . . .
Li8 Li 0.4403(5) 0.1263(5) 0.8009(3) 0.054(2) Uani 1 1 d . . .
Li9 Li 0.4588(4) -0.0368(5) 0.8250(3) 0.054(2) Uani 1 1 d . . .
Li10 Li 0.4791(4) 0.1844(5) 0.9921(3) 0.046(2) Uani 1 1 d . . .
N1 N 0.54279(19) -0.2065(2) 0.94466(12) 0.0384(9) Uani 1 1 d . . .
N2 N 0.44147(19) -0.1224(2) 0.87183(12) 0.0393(9) Uani 1 1 d . . .
N3 N 0.50722(19) 0.2406(2) 0.93839(13) 0.0415(9) Uani 1 1 d . . .
N4 N 0.41257(19) 0.2043(2) 0.84791(12) 0.0401(9) Uani 1 1 d . . .
N5 N 0.4773(2) -0.0176(3) 0.71031(13) 0.0451(10) Uani 1 1 d . . .
N6 N 0.5215(2) 0.1187(2) 0.76075(13) 0.0461(10) Uani 1 1 d . . .
N7 N 0.7318(2) -0.0557(2) 0.85638(13) 0.0442(10) Uani 1 1 d . . .
N8 N 0.7689(2) 0.0932(3) 0.84223(13) 0.0480(10) Uani 1 1 d . . .
O1 O 0.49563(15) -0.07539(17) 0.96280(10) 0.0351(7) Uani 1 1 d . . .
O2 O 0.56582(15) -0.06945(17) 0.90282(10) 0.0382(7) Uani 1 1 d . . .
O3 O 0.43355(15) 0.11650(17) 0.92738(10) 0.0398(8) Uani 1 1 d . . .
O4 O 0.52398(16) 0.12242(19) 0.87959(10) 0.0455(8) Uani 1 1 d . . .
O5 O 0.61637(16) 0.0140(2) 0.74388(11) 0.0499(9) Uani 1 1 d . . .
O6 O 0.54791(15) -0.01296(18) 0.80290(10) 0.0402(8) Uani 1 1 d . . .
O7 O 0.80175(16) 0.03731(19) 0.93097(10) 0.0463(8) Uani 1 1 d . . .
O8 O 0.67039(15) 0.05828(18) 0.88520(10) 0.0395(8) Uani 1 1 d . . .
O9 O 0.2915(2) 0.0380(3) 0.66208(16) 0.0933(14) Uani 1 1 d . . .
O10 O 0.7687(2) 0.0206(4) 0.72890(15) 0.1066(17) Uani 1 1 d . . .
O11 O 0.8363(2) -0.0735(2) 1.03146(13) 0.0722(11) Uani 1 1 d . . .
O12 O 0.8560(2) 0.1184(3) 1.03499(14) 0.0796(12) Uani 1 1 d . . .
O14 O 0.38167(17) 0.02915(19) 0.78138(11) 0.0497(8) Uani 1 1 d . . .
H14D H 0.3322 0.0289 0.7880 0.060 Uiso 1 1 calc R . .
O15 O 0.0412(6) 0.0803(9) 0.8084(4) 0.227(4) Uani 1 1 d . . .
C1 C 0.5788(3) -0.2724(3) 0.92185(18) 0.0502(13) Uani 1 1 d . . .
C2 C 0.5875(5) -0.2523(5) 0.8712(2) 0.122(3) Uani 1 1 d . . .
H2A H 0.6163 -0.2003 0.8732 0.182 Uiso 1 1 calc R . .
H2B H 0.5380 -0.2452 0.8472 0.182 Uiso 1 1 calc R . .
H2C H 0.6138 -0.2986 0.8607 0.182 Uiso 1 1 calc R . .
C3 C 0.6551(4) -0.2857(6) 0.9560(3) 0.177(5) Uani 1 1 d . . .
H3A H 0.6520 -0.2975 0.9893 0.265 Uiso 1 1 calc R . .
H3B H 0.6851 -0.2349 0.9569 0.265 Uiso 1 1 calc R . .
H3C H 0.6785 -0.3334 0.9445 0.265 Uiso 1 1 calc R . .
C4 C 0.5367(6) -0.3526(4) 0.9178(5) 0.195(6) Uani 1 1 d . . .
H4A H 0.5297 -0.3662 0.9499 0.293 Uiso 1 1 calc R . .
H4B H 0.5648 -0.3979 0.9080 0.293 Uiso 1 1 calc R . .
H4C H 0.4878 -0.3466 0.8929 0.293 Uiso 1 1 calc R . .
C5 C 0.3684(2) -0.1660(3) 0.86630(16) 0.0450(12) Uani 1 1 d . . .
C6 C 0.3520(3) -0.2225(4) 0.8202(2) 0.0812(19) Uani 1 1 d . . .
H6A H 0.3915 -0.2650 0.8250 0.122 Uiso 1 1 calc R . .
H6B H 0.3505 -0.1881 0.7912 0.122 Uiso 1 1 calc R . .
H6C H 0.3038 -0.2506 0.8150 0.122 Uiso 1 1 calc R . .
C7 C 0.3642(3) -0.2193(3) 0.91137(18) 0.0520(13) Uani 1 1 d . . .
H7A H 0.3749 -0.1833 0.9408 0.078 Uiso 1 1 calc R . .
H7B H 0.4011 -0.2648 0.9171 0.078 Uiso 1 1 calc R . .
H7C H 0.3140 -0.2433 0.9046 0.078 Uiso 1 1 calc R . .
C8 C 0.3070(3) -0.0980(4) 0.8575(2) 0.0676(16) Uani 1 1 d . . .
H8A H 0.3170 -0.0614 0.8865 0.101 Uiso 1 1 calc R . .
H8B H 0.2582 -0.1251 0.8518 0.101 Uiso 1 1 calc R . .
H8C H 0.3068 -0.0643 0.8285 0.101 Uiso 1 1 calc R . .
C9 C 0.5561(3) 0.3106(3) 0.93100(18) 0.0525(13) Uani 1 1 d . . .
C10 C 0.6384(3) 0.2846(4) 0.9557(2) 0.0829(19) Uani 1 1 d . . .
H10A H 0.6513 0.2377 0.9374 0.124 Uiso 1 1 calc R . .
H10B H 0.6447 0.2671 0.9899 0.124 Uiso 1 1 calc R . .
H10C H 0.6713 0.3325 0.9556 0.124 Uiso 1 1 calc R . .
C11 C 0.5418(4) 0.3850(4) 0.9626(2) 0.092(2) Uani 1 1 d . . .
H11A H 0.5505 0.3663 0.9968 0.138 Uiso 1 1 calc R . .
H11B H 0.4900 0.4042 0.9491 0.138 Uiso 1 1 calc R . .
H11C H 0.5759 0.4314 0.9618 0.138 Uiso 1 1 calc R . .
C12 C 0.5455(4) 0.3388(4) 0.8784(2) 0.111(3) Uani 1 1 d . . .
H12A H 0.5553 0.2914 0.8590 0.167 Uiso 1 1 calc R . .
H12B H 0.5803 0.3847 0.8782 0.167 Uiso 1 1 calc R . .
H12C H 0.4941 0.3585 0.8638 0.167 Uiso 1 1 calc R . .
C13 C 0.3387(3) 0.2428(3) 0.84519(17) 0.0464(12) Uani 1 1 d . . .
C14 C 0.3340(3) 0.2896(3) 0.89083(19) 0.0636(15) Uani 1 1 d . . .
H14A H 0.3438 0.2505 0.9188 0.095 Uiso 1 1 calc R . .
H14B H 0.2840 0.3139 0.8845 0.095 Uiso 1 1 calc R . .
H14C H 0.3714 0.3348 0.8987 0.095 Uiso 1 1 calc R . .
C15 C 0.2782(3) 0.1733(4) 0.8324(2) 0.0786(18) Uani 1 1 d . . .
H15A H 0.2869 0.1339 0.8601 0.118 Uiso 1 1 calc R . .
H15B H 0.2807 0.1429 0.8028 0.118 Uiso 1 1 calc R . .
H15C H 0.2288 0.1990 0.8260 0.118 Uiso 1 1 calc R . .
C16 C 0.3219(3) 0.3053(4) 0.8011(2) 0.088(2) Uani 1 1 d . . .
H16A H 0.3602 0.3494 0.8081 0.133 Uiso 1 1 calc R . .
H16B H 0.2727 0.3309 0.7963 0.133 Uiso 1 1 calc R . .
H16C H 0.3221 0.2750 0.7710 0.133 Uiso 1 1 calc R . .
C17 C 0.4871(3) -0.1022(4) 0.68956(18) 0.0617(15) Uani 1 1 d . . .
C18 C 0.5351(3) -0.1646(4) 0.7274(2) 0.0747(17) Uani 1 1 d . . .
H18A H 0.5861 -0.1426 0.7403 0.112 Uiso 1 1 calc R . .
H18B H 0.5362 -0.2189 0.7113 0.112 Uiso 1 1 calc R . .
H18C H 0.5135 -0.1719 0.7546 0.112 Uiso 1 1 calc R . .
C19 C 0.5215(4) -0.0905(4) 0.6464(2) 0.096(2) Uani 1 1 d . . .
H19A H 0.5721 -0.0672 0.6593 0.143 Uiso 1 1 calc R . .
H19B H 0.4903 -0.0518 0.6218 0.143 Uiso 1 1 calc R . .
H19C H 0.5239 -0.1451 0.6308 0.143 Uiso 1 1 calc R . .
C20 C 0.4074(3) -0.1400(4) 0.6700(2) 0.091(2) Uani 1 1 d . . .
H20A H 0.3862 -0.1465 0.6975 0.137 Uiso 1 1 calc R . .
H20B H 0.4101 -0.1952 0.6552 0.137 Uiso 1 1 calc R . .
H20C H 0.3757 -0.1024 0.6451 0.137 Uiso 1 1 calc R . .
C21 C 0.5159(3) 0.1852(3) 0.72202(17) 0.0515(13) Uani 1 1 d . . .
C22 C 0.5475(5) 0.2638(5) 0.7486(3) 0.147(4) Uani 1 1 d . . .
H22A H 0.6004 0.2552 0.7665 0.220 Uiso 1 1 calc R . .
H22B H 0.5202 0.2784 0.7721 0.220 Uiso 1 1 calc R . .
H22C H 0.5425 0.3097 0.7247 0.220 Uiso 1 1 calc R . .
C23 C 0.5583(5) 0.1686(5) 0.6844(3) 0.130(3) Uani 1 1 d . . .
H23A H 0.6116 0.1615 0.7017 0.195 Uiso 1 1 calc R . .
H23B H 0.5514 0.2163 0.6615 0.195 Uiso 1 1 calc R . .
H23C H 0.5389 0.1173 0.6657 0.195 Uiso 1 1 calc R . .
C24 C 0.4348(4) 0.1990(6) 0.6950(3) 0.155(4) Uani 1 1 d . . .
H24A H 0.4073 0.2089 0.7190 0.233 Uiso 1 1 calc R . .
H24B H 0.4146 0.1492 0.6752 0.233 Uiso 1 1 calc R . .
H24C H 0.4295 0.2481 0.6733 0.233 Uiso 1 1 calc R . .
C25 C 0.7943(3) -0.1162(3) 0.85878(18) 0.0565(14) Uani 1 1 d . . .
C26 C 0.8668(3) -0.0754(4) 0.8531(3) 0.090(2) Uani 1 1 d . . .
H26A H 0.8550 -0.0449 0.8216 0.134 Uiso 1 1 calc R . .
H26B H 0.9036 -0.1195 0.8535 0.134 Uiso 1 1 calc R . .
H26C H 0.8875 -0.0362 0.8804 0.134 Uiso 1 1 calc R . .
C27 C 0.8161(4) -0.1632(4) 0.9081(2) 0.094(2) Uani 1 1 d . . .
H27A H 0.7718 -0.1903 0.9128 0.141 Uiso 1 1 calc R . .
H27B H 0.8369 -0.1233 0.9351 0.141 Uiso 1 1 calc R . .
H27C H 0.8536 -0.2061 0.9081 0.141 Uiso 1 1 calc R . .
C28 C 0.7631(3) -0.1792(4) 0.8171(2) 0.090(2) Uani 1 1 d . . .
H28A H 0.7492 -0.1497 0.7853 0.135 Uiso 1 1 calc R . .
H28B H 0.7188 -0.2066 0.8218 0.135 Uiso 1 1 calc R . .
H28C H 0.8011 -0.2217 0.8176 0.135 Uiso 1 1 calc R . .
C29 C 0.8049(3) 0.1772(3) 0.85572(18) 0.0574(14) Uani 1 1 d . . .
C30 C 0.8894(3) 0.1665(4) 0.8816(2) 0.088(2) Uani 1 1 d . . .
H30A H 0.8969 0.1355 0.9126 0.132 Uiso 1 1 calc R . .
H30B H 0.9129 0.2220 0.8887 0.132 Uiso 1 1 calc R . .
H30C H 0.9121 0.1352 0.8600 0.132 Uiso 1 1 calc R . .
C31 C 0.7950(3) 0.2242(4) 0.8066(2) 0.091(2) Uani 1 1 d . . .
H31A H 0.7416 0.2317 0.7896 0.137 Uiso 1 1 calc R . .
H31B H 0.8179 0.1914 0.7856 0.137 Uiso 1 1 calc R . .
H31C H 0.8193 0.2793 0.8134 0.137 Uiso 1 1 calc R . .
C32 C 0.7701(3) 0.2304(4) 0.8887(2) 0.0751(17) Uani 1 1 d . . .
H32A H 0.7164 0.2373 0.8723 0.113 Uiso 1 1 calc R . .
H32B H 0.7941 0.2857 0.8943 0.113 Uiso 1 1 calc R . .
H32C H 0.7775 0.2018 0.9205 0.113 Uiso 1 1 calc R . .
C33 C 0.2195(4) 0.0401(5) 0.6682(4) 0.134(3) Uani 1 1 d . . .
H33A H 0.2134 0.0921 0.6859 0.161 Uiso 1 1 calc R . .
H33B H 0.2126 -0.0088 0.6880 0.161 Uiso 1 1 calc R . .
C34 C 0.1640(6) 0.0380(7) 0.6192(6) 0.187(7) Uani 1 1 d . . .
H34A H 0.1331 0.0896 0.6134 0.225 Uiso 1 1 calc R . .
H34B H 0.1308 -0.0115 0.6161 0.225 Uiso 1 1 calc R . .
C35 C 0.2075(8) 0.0324(8) 0.5834(4) 0.199(7) Uani 1 1 d . . .
H35A H 0.1872 0.0714 0.5553 0.238 Uiso 1 1 calc R . .
H35B H 0.2061 -0.0256 0.5703 0.238 Uiso 1 1 calc R . .
C36 C 0.2843(5) 0.0561(7) 0.6115(3) 0.154(4) Uani 1 1 d . . .
H36A H 0.3209 0.0231 0.6002 0.184 Uiso 1 1 calc R . .
H36B H 0.2928 0.1167 0.6071 0.184 Uiso 1 1 calc R . .
C37 C 0.7310(5) 0.0016(9) 0.6799(3) 0.219(7) Uani 1 1 d . . .
H37A H 0.6921 0.0446 0.6661 0.263 Uiso 1 1 calc R . .
H37B H 0.7061 -0.0538 0.6779 0.263 Uiso 1 1 calc R . .
C38 C 0.7830(6) -0.0002(12) 0.6520(4) 0.283(11) Uani 1 1 d . . .
H38A H 0.7815 -0.0556 0.6356 0.340 Uiso 1 1 calc R . .
H38B H 0.7708 0.0441 0.6262 0.340 Uiso 1 1 calc R . .
C39 C 0.8536(7) 0.0139(8) 0.6852(4) 0.184(5) Uani 1 1 d . . .
H39A H 0.8819 0.0546 0.6713 0.220 Uiso 1 1 calc R . .
H39B H 0.8823 -0.0394 0.6924 0.220 Uiso 1 1 calc R . .
C40 C 0.8421(5) 0.0458(10) 0.7280(4) 0.250(8) Uani 1 1 d . . .
H40A H 0.8459 0.1080 0.7283 0.300 Uiso 1 1 calc R . .
H40B H 0.8805 0.0237 0.7574 0.300 Uiso 1 1 calc R . .
C41 C 0.7957(4) -0.1349(5) 1.0504(3) 0.103(2) Uani 1 1 d . . .
H41A H 0.7436 -0.1389 1.0286 0.123 Uiso 1 1 calc R . .
H41B H 0.7948 -0.1187 1.0839 0.123 Uiso 1 1 calc R . .
C42 C 0.8348(4) -0.2174(5) 1.0521(3) 0.131(3) Uani 1 1 d . . .
H42A H 0.8337 -0.2504 1.0815 0.157 Uiso 1 1 calc R . .
H42B H 0.8114 -0.2510 1.0220 0.157 Uiso 1 1 calc R . .
C43 C 0.9116(4) -0.1937(5) 1.0547(3) 0.123(3) Uani 1 1 d . . .
H43A H 0.9289 -0.2271 1.0308 0.148 Uiso 1 1 calc R . .
H43B H 0.9456 -0.2048 1.0883 0.148 Uiso 1 1 calc R . .
C44 C 0.9124(3) -0.1021(4) 1.0430(2) 0.089(2) Uani 1 1 d . . .
H44A H 0.9447 -0.0708 1.0717 0.106 Uiso 1 1 calc R . .
H44B H 0.9316 -0.0933 1.0144 0.106 Uiso 1 1 calc R . .
C45 C 0.9307(3) 0.1334(5) 1.0345(3) 0.098(2) Uani 1 1 d . . .
H45A H 0.9390 0.1085 1.0045 0.117 Uiso 1 1 calc R . .
H45B H 0.9668 0.1081 1.0639 0.117 Uiso 1 1 calc R . .
C46 C 0.9406(4) 0.2245(6) 1.0346(3) 0.121(3) Uani 1 1 d . . .
H46A H 0.9475 0.2431 1.0029 0.146 Uiso 1 1 calc R . .
H46B H 0.9853 0.2412 1.0617 0.146 Uiso 1 1 calc R . .
C47 C 0.8726(5) 0.2644(5) 1.0415(3) 0.110(2) Uani 1 1 d . . .
H47A H 0.8420 0.2914 1.0106 0.133 Uiso 1 1 calc R . .
H47B H 0.8859 0.3069 1.0682 0.133 Uiso 1 1 calc R . .
C48 C 0.8321(4) 0.1916(6) 1.0552(3) 0.115(3) Uani 1 1 d . . .
H48A H 0.8447 0.1867 1.0916 0.138 Uiso 1 1 calc R . .
H48B H 0.7774 0.1990 1.0414 0.138 Uiso 1 1 calc R . .
C49 C 0.0743(12) -0.0020(10) 0.8206(5) 0.213(6) Uani 1 1 d . . .
H49A H 0.0359 -0.0441 0.8216 0.256 Uiso 1 1 calc R . .
H49B H 0.1132 -0.0011 0.8531 0.256 Uiso 1 1 calc R . .
C50 C 0.1077(9) -0.0218(10) 0.7805(7) 0.215(7) Uani 1 1 d . . .
H50A H 0.1629 -0.0183 0.7930 0.259 Uiso 1 1 calc R . .
H50B H 0.0936 -0.0793 0.7677 0.259 Uiso 1 1 calc R . .
C51 C 0.0817(10) 0.0336(13) 0.7458(6) 0.239(9) Uani 1 1 d . . .
H51A H 0.0403 0.0083 0.7193 0.286 Uiso 1 1 calc R . .
H51B H 0.1216 0.0498 0.7312 0.286 Uiso 1 1 calc R . .
C52 C 0.0568(9) 0.1026(9) 0.7634(7) 0.199(6) Uani 1 1 d . . .
H52A H 0.0109 0.1238 0.7389 0.239 Uiso 1 1 calc R . .
H52B H 0.0951 0.1475 0.7698 0.239 Uiso 1 1 calc R . .
C54 C 0.3445(16) -0.066(2) 0.4951(11) 0.232(14) Uiso 0.50 1 d PDU A -1
H54A H 0.3011 -0.1008 0.4789 0.348 Uiso 0.50 1 calc PR A -1
H54B H 0.3303 -0.0063 0.4910 0.348 Uiso 0.50 1 calc PR A -1
H54C H 0.3621 -0.0795 0.5304 0.348 Uiso 0.50 1 calc PR A -1
C55 C 0.4058(16) -0.0824(18) 0.4723(10) 0.241(13) Uiso 0.50 1 d PDU A -1
H55A H 0.3893 -0.0717 0.4363 0.289 Uiso 0.50 1 calc PR A -1
H55B H 0.4253 -0.1405 0.4788 0.289 Uiso 0.50 1 calc PR A -1
C56 C 0.4636(16) -0.017(2) 0.501(2) 0.37(2) Uiso 0.50 1 d PDU A -1
H56A H 0.4507 0.0402 0.4863 0.445 Uiso 0.50 1 calc PR A -1
H56B H 0.4665 -0.0152 0.5360 0.445 Uiso 0.50 1 calc PR A -1
C57 C 0.5354(17) -0.047(3) 0.494(2) 0.46(3) Uiso 0.50 1 d PDU A -1
H57A H 0.5382 -0.0332 0.4602 0.550 Uiso 0.50 1 calc PR A -1
H57B H 0.5412 -0.1084 0.4989 0.550 Uiso 0.50 1 calc PR A -1
C58 C 0.596(2) 0.002(3) 0.5340(12) 0.36(2) Uiso 0.50 1 d PDU A -1
H58A H 0.5780 0.0580 0.5404 0.427 Uiso 0.50 1 calc PR A -1
H58B H 0.6129 -0.0302 0.5653 0.427 Uiso 0.50 1 calc PR A -1
C59 C 0.656(2) 0.008(3) 0.5091(14) 0.30(2) Uiso 0.50 1 d PDU A -1
H59A H 0.6957 0.0463 0.5279 0.448 Uiso 0.50 1 calc PR A -1
H59B H 0.6351 0.0301 0.4755 0.448 Uiso 0.50 1 calc PR A -1
H59C H 0.6778 -0.0477 0.5076 0.448 Uiso 0.50 1 calc PR A -1
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'
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'
S S 0.1246 0.1234 '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'
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
O2 S1 O1 107.28(16) . . ?
O2 S1 N1 114.11(17) . . ?
O1 S1 N1 100.55(17) . . ?
O2 S1 N2 101.91(17) . . ?
O1 S1 N2 113.30(17) . . ?
N1 S1 N2 119.6(2) . . ?
O2 S1 Li10 129.7(2) . 3_657 ?
O1 S1 Li10 53.0(2) . 3_657 ?
N1 S1 Li10 48.1(2) . 3_657 ?
N2 S1 Li10 128.2(2) . 3_657 ?
O2 S1 Li9 61.84(19) . . ?
O1 S1 Li9 115.6(2) . . ?
N1 S1 Li9 143.4(2) . . ?
N2 S1 Li9 41.0(2) . . ?
Li10 S1 Li9 163.8(2) 3_657 . ?
O3 S2 O4 108.51(17) . . ?
O3 S2 N3 100.76(17) . . ?
O4 S2 N3 113.46(19) . . ?
O3 S2 N4 113.62(18) . . ?
O4 S2 N4 101.26(17) . . ?
N3 S2 N4 119.3(2) . . ?
O3 S2 Li10 52.4(2) . . ?
O4 S2 Li10 122.0(2) . . ?
N3 S2 Li10 48.4(2) . . ?
N4 S2 Li10 136.6(2) . . ?
O3 S2 Li8 113.6(2) . . ?
O4 S2 Li8 57.3(2) . . ?
N3 S2 Li8 145.6(2) . . ?
N4 S2 Li8 45.7(2) . . ?
Li10 S2 Li8 165.9(3) . . ?
O5 S3 O6 107.34(17) . . ?
O5 S3 N5 112.80(19) . . ?
O6 S3 N5 112.08(19) . . ?
O5 S3 N6 113.7(2) . . ?
O6 S3 N6 99.79(17) . . ?
N5 S3 N6 110.4(2) . . ?
O5 S3 Li5 97.8(2) . . ?
O6 S3 Li5 55.6(2) . . ?
N5 S3 Li5 149.4(2) . . ?
N6 S3 Li5 53.2(2) . . ?
O5 S3 Li1 151.2(2) . . ?
O6 S3 Li1 94.8(2) . . ?
N5 S3 Li1 39.7(2) . . ?
N6 S3 Li1 79.2(2) . . ?
Li5 S3 Li1 110.0(2) . . ?
O7 S4 O8 107.74(16) . . ?
O7 S4 N8 113.95(19) . . ?
O8 S4 N8 110.81(19) . . ?
O7 S4 N7 115.38(19) . . ?
O8 S4 N7 101.57(18) . . ?
N8 S4 N7 106.7(2) . . ?
O7 S4 Li2 150.2(2) . . ?
O8 S4 Li2 101.6(2) . . ?
N8 S4 Li2 48.4(2) . . ?
N7 S4 Li2 62.0(3) . . ?
O7 S4 Li6 123.3(2) . . ?
O8 S4 Li6 53.4(2) . . ?
N8 S4 Li6 122.7(2) . . ?
N7 S4 Li6 48.3(2) . . ?
Li2 S4 Li6 78.7(2) . . ?
Li7 Cl Li3 96.9(3) . . ?
Li7 Cl Li4 92.9(3) . 3_657 ?
Li3 Cl Li4 152.8(3) . 3_657 ?
O14 Li1 O9 123.2(5) . . ?
O14 Li1 N5 112.4(4) . . ?
O9 Li1 N5 124.4(5) . . ?
O14 Li1 Li8 39.4(3) . . ?
O9 Li1 Li8 126.4(5) . . ?
N5 Li1 Li8 95.6(4) . . ?
O14 Li1 S3 86.9(3) . . ?
O9 Li1 S3 145.6(4) . . ?
N5 Li1 S3 30.34(17) . . ?
Li8 Li1 S3 65.2(2) . . ?
O14 Li1 Li9 34.8(2) . . ?
O9 Li1 Li9 152.6(4) . . ?
N5 Li1 Li9 80.3(3) . . ?
Li8 Li1 Li9 52.9(3) . . ?
S3 Li1 Li9 61.8(2) . . ?
O5 Li2 O10 100.4(4) . . ?
O5 Li2 N8 131.3(5) . . ?
O10 Li2 N8 116.0(4) . . ?
O5 Li2 N7 106.7(4) . . ?
O10 Li2 N7 134.9(5) . . ?
N8 Li2 N7 69.7(3) . . ?
O5 Li2 S4 117.2(4) . . ?
O10 Li2 S4 142.4(4) . . ?
N8 Li2 S4 35.74(17) . . ?
N7 Li2 S4 35.81(15) . . ?
O5 Li2 Li6 73.1(3) . . ?
O10 Li2 Li6 154.9(5) . . ?
N8 Li2 Li6 84.1(3) . . ?
N7 Li2 Li6 35.51(19) . . ?
S4 Li2 Li6 50.62(19) . . ?
O5 Li2 Li5 64.1(3) . . ?
O10 Li2 Li5 150.8(5) . . ?
N8 Li2 Li5 68.6(3) . . ?
N7 Li2 Li5 74.3(2) . . ?
S4 Li2 Li5 58.52(19) . . ?
Li6 Li2 Li5 48.1(2) . . ?
O7 Li3 O11 112.5(4) . . ?
O7 Li3 O12 104.6(4) . . ?
O11 Li3 O12 101.9(4) . . ?
O7 Li3 Cl 121.7(4) . . ?
O11 Li3 Cl 105.3(3) . . ?
O12 Li3 Cl 109.2(4) . . ?
O7 Li3 Li7 80.8(3) . . ?
O11 Li3 Li7 123.9(4) . . ?
O12 Li3 Li7 128.2(4) . . ?
Cl Li3 Li7 40.96(17) . . ?
O3 Li4 O1 117.9(4) . . ?
O3 Li4 O1 94.1(3) . 3_657 ?
O1 Li4 O1 96.8(3) . 3_657 ?
O3 Li4 Cl 129.8(4) . 3_657 ?
O1 Li4 Cl 106.7(3) . 3_657 ?
O1 Li4 Cl 102.7(3) 3_657 3_657 ?
O3 Li4 Li4 112.5(5) . 3_657 ?
O1 Li4 Li4 53.2(3) . 3_657 ?
O1 Li4 Li4 43.6(2) 3_657 3_657 ?
Cl Li4 Li4 112.1(4) 3_657 3_657 ?
O3 Li4 Li10 47.7(2) . . ?
O1 Li4 Li10 124.7(4) . . ?
O1 Li4 Li10 47.9(2) 3_657 . ?
Cl Li4 Li10 120.1(3) 3_657 . ?
Li4 Li4 Li10 81.6(4) 3_657 . ?
O3 Li4 Li7 142.3(4) . 3_657 ?
O1 Li4 Li7 95.4(3) . 3_657 ?
O1 Li4 Li7 63.0(2) 3_657 3_657 ?
Cl Li4 Li7 42.68(18) 3_657 3_657 ?
Li4 Li4 Li7 72.5(3) 3_657 3_657 ?
Li10 Li4 Li7 99.7(3) . 3_657 ?
O8 Li5 O4 95.9(3) . . ?
O8 Li5 N6 148.0(4) . . ?
O4 Li5 N6 110.9(4) . . ?
O8 Li5 O6 91.6(3) . . ?
O4 Li5 O6 100.5(4) . . ?
N6 Li5 O6 67.1(3) . . ?
O8 Li5 Li8 147.4(4) . . ?
O4 Li5 Li8 58.3(3) . . ?
N6 Li5 Li8 52.6(2) . . ?
O6 Li5 Li8 75.8(3) . . ?
O8 Li5 S3 113.5(3) . . ?
O4 Li5 S3 122.3(4) . . ?
N6 Li5 S3 36.87(16) . . ?
O6 Li5 S3 35.14(14) . . ?
Li8 Li5 S3 72.5(3) . . ?
O8 Li5 Li7 47.7(2) . . ?
O4 Li5 Li7 49.4(2) . . ?
N6 Li5 Li7 147.7(4) . . ?
O6 Li5 Li7 89.7(3) . . ?
Li8 Li5 Li7 101.4(3) . . ?
S3 Li5 Li7 124.8(4) . . ?
O8 Li5 Li6 49.2(2) . . ?
O4 Li5 Li6 97.7(3) . . ?
N6 Li5 Li6 107.9(4) . . ?
O6 Li5 Li6 42.7(2) . . ?
Li8 Li5 Li6 110.3(4) . . ?
S3 Li5 Li6 71.6(3) . . ?
Li7 Li5 Li6 59.3(3) . . ?
O8 Li5 Li9 100.5(3) . . ?
O4 Li5 Li9 64.9(3) . . ?
N6 Li5 Li9 76.6(3) . . ?
O6 Li5 Li9 36.0(2) . . ?
Li8 Li5 Li9 52.4(3) . . ?
S3 Li5 Li9 61.6(2) . . ?
Li7 Li5 Li9 71.6(3) . . ?
Li6 Li5 Li9 58.2(3) . . ?
O8 Li5 Li2 67.9(3) . . ?
O4 Li5 Li2 160.1(4) . . ?
N6 Li5 Li2 82.0(3) . . ?
O6 Li5 Li2 69.7(3) . . ?
Li8 Li5 Li2 131.1(3) . . ?
S3 Li5 Li2 59.3(2) . . ?
Li7 Li5 Li2 111.8(3) . . ?
Li6 Li5 Li2 63.1(3) . . ?
Li9 Li5 Li2 105.4(3) . . ?
O6 Li6 O2 96.5(3) . . ?
O6 Li6 N7 119.3(4) . . ?
O2 Li6 N7 140.6(4) . . ?
O6 Li6 O8 93.3(3) . . ?
O2 Li6 O8 92.5(3) . . ?
N7 Li6 O8 71.0(3) . . ?
O6 Li6 S4 110.7(3) . . ?
O2 Li6 S4 118.7(3) . . ?
N7 Li6 S4 36.01(17) . . ?
O8 Li6 S4 34.99(13) . . ?
O6 Li6 Li7 94.6(3) . . ?
O2 Li6 Li7 46.0(2) . . ?
N7 Li6 Li7 110.5(4) . . ?
O8 Li6 Li7 46.6(2) . . ?
S4 Li6 Li7 77.1(3) . . ?
O6 Li6 Li5 50.4(3) . . ?
O2 Li6 Li5 92.1(3) . . ?
N7 Li6 Li5 98.3(3) . . ?
O8 Li6 Li5 43.2(2) . . ?
S4 Li6 Li5 69.3(2) . . ?
Li7 Li6 Li5 58.1(3) . . ?
O6 Li6 Li9 40.7(2) . . ?
O2 Li6 Li9 57.5(2) . . ?
N7 Li6 Li9 160.0(4) . . ?
O8 Li6 Li9 104.7(3) . . ?
S4 Li6 Li9 137.3(3) . . ?
Li7 Li6 Li9 75.9(3) . . ?
Li5 Li6 Li9 68.4(3) . . ?
O6 Li6 Li2 75.7(3) . . ?
O2 Li6 Li2 160.1(4) . . ?
N7 Li6 Li2 43.6(2) . . ?
O8 Li6 Li2 70.1(3) . . ?
S4 Li6 Li2 50.67(18) . . ?
Li7 Li6 Li2 115.5(3) . . ?
Li5 Li6 Li2 68.8(3) . . ?
Li9 Li6 Li2 116.4(3) . . ?
O2 Li7 O8 96.2(3) . . ?
O2 Li7 O4 103.2(3) . . ?
O8 Li7 O4 90.1(3) . . ?
O2 Li7 Cl 110.0(3) . . ?
O8 Li7 Cl 109.1(3) . . ?
O4 Li7 Cl 139.0(4) . . ?
O2 Li7 Li5 95.4(3) . . ?
O8 Li7 Li5 45.6(2) . . ?
O4 Li7 Li5 45.7(2) . . ?
Cl Li7 Li5 147.2(4) . . ?
O2 Li7 Li6 45.4(2) . . ?
O8 Li7 Li6 50.9(2) . . ?
O4 Li7 Li6 97.7(3) . . ?
Cl Li7 Li6 122.7(3) . . ?
Li5 Li7 Li6 62.6(3) . . ?
O2 Li7 Li4 84.8(3) . 3_657 ?
O8 Li7 Li4 150.3(3) . 3_657 ?
O4 Li7 Li4 118.6(3) . 3_657 ?
Cl Li7 Li4 44.39(18) . 3_657 ?
Li5 Li7 Li4 164.0(3) . 3_657 ?
Li6 Li7 Li4 125.0(3) . 3_657 ?
O2 Li7 Li3 108.0(3) . . ?
O8 Li7 Li3 67.5(2) . . ?
O4 Li7 Li3 143.0(4) . . ?
Cl Li7 Li3 42.14(17) . . ?
Li5 Li7 Li3 111.0(3) . . ?
Li6 Li7 Li3 90.5(3) . . ?
Li4 Li7 Li3 83.9(2) 3_657 . ?
O2 Li7 Li9 44.9(2) . . ?
O8 Li7 Li9 91.3(3) . . ?
O4 Li7 Li9 58.5(2) . . ?
Cl Li7 Li9 150.5(3) . . ?
Li5 Li7 Li9 61.7(3) . . ?
Li6 Li7 Li9 55.3(2) . . ?
Li4 Li7 Li9 109.3(3) 3_657 . ?
Li3 Li7 Li9 145.3(3) . . ?
O14 Li8 N4 117.4(4) . . ?
O14 Li8 N6 103.9(4) . . ?
N4 Li8 N6 138.7(5) . . ?
O14 Li8 O4 115.5(4) . . ?
N4 Li8 O4 67.0(3) . . ?
N6 Li8 O4 97.2(3) . . ?
O14 Li8 Li5 118.6(4) . . ?
N4 Li8 Li5 104.9(4) . . ?
N6 Li8 Li5 51.4(3) . . ?
O4 Li8 Li5 45.8(2) . . ?
O14 Li8 Li9 45.5(3) . . ?
N4 Li8 Li9 118.1(4) . . ?
N6 Li8 Li9 91.2(3) . . ?
O4 Li8 Li9 74.3(3) . . ?
Li5 Li8 Li9 76.4(3) . . ?
O14 Li8 S2 116.2(3) . . ?
N4 Li8 S2 34.21(16) . . ?
N6 Li8 S2 126.0(4) . . ?
O4 Li8 S2 33.80(13) . . ?
Li5 Li8 S2 77.3(3) . . ?
Li9 Li8 S2 92.3(3) . . ?
O14 Li8 Li1 38.0(3) . . ?
N4 Li8 Li1 143.5(4) . . ?
N6 Li8 Li1 72.5(3) . . ?
O4 Li8 Li1 139.9(4) . . ?
Li5 Li8 Li1 111.2(4) . . ?
Li9 Li8 Li1 67.5(3) . . ?
S2 Li8 Li1 154.2(4) . . ?
O14 Li9 O6 103.7(4) . . ?
O14 Li9 N2 124.2(4) . . ?
O6 Li9 N2 131.2(5) . . ?
O14 Li9 O2 156.7(5) . . ?
O6 Li9 O2 78.1(3) . . ?
N2 Li9 O2 61.8(2) . . ?
O14 Li9 Li8 44.6(3) . . ?
O6 Li9 Li8 78.0(3) . . ?
N2 Li9 Li8 142.7(4) . . ?
O2 Li9 Li8 115.2(4) . . ?
O14 Li9 S1 146.5(4) . . ?
O6 Li9 S1 107.4(3) . . ?
N2 Li9 S1 30.97(16) . . ?
O2 Li9 S1 31.33(11) . . ?
Li8 Li9 S1 132.0(4) . . ?
O14 Li9 Li6 141.7(4) . . ?
O6 Li9 Li6 39.2(2) . . ?
N2 Li9 Li6 94.0(3) . . ?
O2 Li9 Li6 40.21(19) . . ?
Li8 Li9 Li6 104.5(3) . . ?
S1 Li9 Li6 68.2(2) . . ?
O14 Li9 Li1 33.1(2) . . ?
O6 Li9 Li1 80.6(3) . . ?
N2 Li9 Li1 136.1(4) . . ?
O2 Li9 Li1 158.7(3) . . ?
Li8 Li9 Li1 59.5(3) . . ?
S1 Li9 Li1 166.5(4) . . ?
Li6 Li9 Li1 118.9(3) . . ?
O14 Li9 Li5 93.6(3) . . ?
O6 Li9 Li5 40.4(2) . . ?
N2 Li9 Li5 132.7(4) . . ?
O2 Li9 Li5 72.5(2) . . ?
Li8 Li9 Li5 51.3(3) . . ?
S1 Li9 Li5 102.0(3) . . ?
Li6 Li9 Li5 53.4(2) . . ?
Li1 Li9 Li5 91.2(3) . . ?
O14 Li9 Li7 124.7(4) . . ?
O6 Li9 Li7 71.8(3) . . ?
N2 Li9 Li7 86.4(3) . . ?
O2 Li9 Li7 33.08(17) . . ?
Li8 Li9 Li7 82.2(3) . . ?
S1 Li9 Li7 56.71(19) . . ?
Li6 Li9 Li7 48.8(2) . . ?
Li1 Li9 Li7 136.8(3) . . ?
Li5 Li9 Li7 46.6(2) . . ?
N3 Li10 N1 142.5(4) . 3_657 ?
N3 Li10 O3 71.8(3) . . ?
N1 Li10 O3 138.4(4) 3_657 . ?
N3 Li10 O1 140.7(4) . 3_657 ?
N1 Li10 O1 70.7(3) 3_657 3_657 ?
O3 Li10 O1 93.8(3) . 3_657 ?
N3 Li10 S2 36.64(17) . . ?
N1 Li10 S2 163.2(4) 3_657 . ?
O3 Li10 S2 35.15(14) . . ?
O1 Li10 S2 119.7(3) 3_657 . ?
N3 Li10 S1 160.3(4) . 3_657 ?
N1 Li10 S1 35.93(16) 3_657 3_657 ?
O3 Li10 S1 122.3(3) . 3_657 ?
O1 Li10 S1 35.13(13) 3_657 3_657 ?
S2 Li10 S1 154.2(3) . 3_657 ?
N3 Li10 Li4 111.2(4) . . ?
N1 Li10 Li4 105.4(3) 3_657 . ?
O3 Li10 Li4 42.8(2) . . ?
O1 Li10 Li4 52.5(3) 3_657 . ?
S2 Li10 Li4 75.7(3) . . ?
S1 Li10 Li4 79.8(3) 3_657 . ?
C1 N1 S1 124.8(3) . . ?
C1 N1 Li10 139.2(4) . 3_657 ?
S1 N1 Li10 96.0(3) . 3_657 ?
C5 N2 S1 126.1(3) . . ?
C5 N2 Li9 124.8(4) . . ?
S1 N2 Li9 108.0(3) . . ?
C9 N3 S2 124.7(3) . . ?
C9 N3 Li10 139.7(4) . . ?
S2 N3 Li10 94.9(3) . . ?
C13 N4 S2 122.2(3) . . ?
C13 N4 Li8 129.8(4) . . ?
S2 N4 Li8 100.1(3) . . ?
C17 N5 S3 121.1(3) . . ?
C17 N5 Li1 120.8(4) . . ?
S3 N5 Li1 109.9(3) . . ?
C21 N6 S3 121.3(3) . . ?
C21 N6 Li5 132.4(4) . . ?
S3 N6 Li5 89.9(3) . . ?
C21 N6 Li8 116.0(4) . . ?
S3 N6 Li8 112.0(3) . . ?
Li5 N6 Li8 75.9(3) . . ?
C25 N7 S4 121.4(3) . . ?
C25 N7 Li6 137.2(4) . . ?
S4 N7 Li6 95.7(3) . . ?
C25 N7 Li2 104.4(3) . . ?
S4 N7 Li2 82.2(3) . . ?
Li6 N7 Li2 100.9(3) . . ?
C29 N8 S4 122.7(3) . . ?
C29 N8 Li2 140.7(4) . . ?
S4 N8 Li2 95.9(3) . . ?
S1 O1 Li4 132.2(3) . . ?
S1 O1 Li10 91.9(2) . 3_657 ?
Li4 O1 Li10 128.9(3) . 3_657 ?
S1 O1 Li4 134.2(2) . 3_657 ?
Li4 O1 Li4 83.2(3) . 3_657 ?
Li10 O1 Li4 79.7(3) 3_657 3_657 ?
S1 O2 Li6 145.4(3) . . ?
S1 O2 Li7 125.9(3) . . ?
Li6 O2 Li7 88.6(3) . . ?
S1 O2 Li9 86.8(2) . . ?
Li6 O2 Li9 82.3(3) . . ?
Li7 O2 Li9 102.0(3) . . ?
S2 O3 Li4 154.1(3) . . ?
S2 O3 Li10 92.4(2) . . ?
Li4 O3 Li10 89.5(3) . . ?
S2 O4 Li5 150.4(3) . . ?
S2 O4 Li7 121.0(3) . . ?
Li5 O4 Li7 84.8(3) . . ?
S2 O4 Li8 88.9(2) . . ?
Li5 O4 Li8 75.9(3) . . ?
Li7 O4 Li8 141.5(3) . . ?
S3 O5 Li2 137.0(3) . . ?
S3 O6 Li6 136.8(3) . . ?
S3 O6 Li9 122.5(3) . . ?
Li6 O6 Li9 100.1(3) . . ?
S3 O6 Li5 89.3(2) . . ?
Li6 O6 Li5 86.9(3) . . ?
Li9 O6 Li5 103.6(3) . . ?
S4 O7 Li3 132.7(3) . . ?
S4 O8 Li5 128.6(3) . . ?
S4 O8 Li7 144.2(3) . . ?
Li5 O8 Li7 86.6(3) . . ?
S4 O8 Li6 91.7(2) . . ?
Li5 O8 Li6 87.6(3) . . ?
Li7 O8 Li6 82.5(3) . . ?
C33 O9 C36 108.2(6) . . ?
C33 O9 Li1 121.5(6) . . ?
C36 O9 Li1 130.3(5) . . ?
C37 O10 C40 104.2(6) . . ?
C37 O10 Li2 123.1(5) . . ?
C40 O10 Li2 132.3(5) . . ?
C41 O11 C44 107.5(4) . . ?
C41 O11 Li3 123.3(4) . . ?
C44 O11 Li3 129.2(4) . . ?
C45 O12 C48 107.2(5) . . ?
C45 O12 Li3 124.5(5) . . ?
C48 O12 Li3 126.0(4) . . ?
Li1 O14 Li8 102.5(4) . . ?
Li1 O14 Li9 112.1(4) . . ?
Li8 O14 Li9 89.8(4) . . ?
C49 O15 C52 104.5(10) . . ?
C3 C1 C4 108.3(7) . . ?
C3 C1 N1 106.8(4) . . ?
C4 C1 N1 109.6(4) . . ?
C3 C1 C2 106.9(6) . . ?
C4 C1 C2 108.1(6) . . ?
N1 C1 C2 116.7(4) . . ?
N2 C5 C8 107.9(4) . . ?
N2 C5 C6 107.6(4) . . ?
C8 C5 C6 108.8(4) . . ?
N2 C5 C7 115.7(4) . . ?
C8 C5 C7 107.3(4) . . ?
C6 C5 C7 109.5(4) . . ?
N3 C9 C12 116.9(4) . . ?
N3 C9 C10 107.9(4) . . ?
C12 C9 C10 110.2(5) . . ?
N3 C9 C11 105.5(4) . . ?
C12 C9 C11 110.4(5) . . ?
C10 C9 C11 105.2(5) . . ?
N4 C13 C14 116.5(4) . . ?
N4 C13 C15 108.8(4) . . ?
C14 C13 C15 109.0(4) . . ?
N4 C13 C16 105.4(4) . . ?
C14 C13 C16 108.8(4) . . ?
C15 C13 C16 108.0(4) . . ?
N5 C17 C18 114.8(4) . . ?
N5 C17 C20 105.7(4) . . ?
C18 C17 C20 107.4(5) . . ?
N5 C17 C19 109.2(5) . . ?
C18 C17 C19 109.4(5) . . ?
C20 C17 C19 110.3(5) . . ?
C22 C21 C24 108.9(6) . . ?
C22 C21 N6 106.9(4) . . ?
C24 C21 N6 108.3(4) . . ?
C22 C21 C23 106.7(6) . . ?
C24 C21 C23 109.1(6) . . ?
N6 C21 C23 116.7(4) . . ?
N7 C25 C27 110.2(4) . . ?
N7 C25 C28 105.7(4) . . ?
C27 C25 C28 108.9(5) . . ?
N7 C25 C26 115.0(4) . . ?
C27 C25 C26 107.2(5) . . ?
C28 C25 C26 109.8(4) . . ?
N8 C29 C31 106.2(4) . . ?
N8 C29 C32 113.8(4) . . ?
C31 C29 C32 108.9(5) . . ?
N8 C29 C30 110.1(4) . . ?
C31 C29 C30 108.2(4) . . ?
C32 C29 C30 109.4(5) . . ?
O9 C33 C34 108.4(9) . . ?
C33 C34 C35 105.8(9) . . ?
C34 C35 C36 105.2(10) . . ?
O9 C36 C35 106.0(8) . . ?
O10 C37 C38 109.3(7) . . ?
C39 C38 C37 106.8(8) . . ?
C38 C39 C40 106.6(9) . . ?
C39 C40 O10 108.2(9) . . ?
O11 C41 C42 107.4(5) . . ?
C43 C42 C41 103.9(6) . . ?
C42 C43 C44 108.2(6) . . ?
O11 C44 C43 106.5(5) . . ?
O12 C45 C46 106.9(6) . . ?
C45 C46 C47 108.0(6) . . ?
C46 C47 C48 103.1(6) . . ?
O12 C48 C47 106.3(5) . . ?
O15 C49 C50 104.9(11) . . ?
C51 C50 C49 106.7(14) . . ?
C50 C51 C52 111.4(16) . . ?
C51 C52 O15 108.3(12) . . ?
C54 C55 C56 99.7(16) . . ?
C57 C56 C55 103.6(18) . . ?
C56 C57 C58 103.4(18) . . ?
C59 C58 C57 100.0(16) . . ?
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
S1 O2 1.491(3) . ?
S1 O1 1.512(3) . ?
S1 N1 1.550(3) . ?
S1 N2 1.549(4) . ?
S1 Li10 2.627(7) 3_657 ?
S1 Li9 2.863(8) . ?
S2 O3 1.496(3) . ?
S2 O4 1.514(3) . ?
S2 N3 1.555(4) . ?
S2 N4 1.554(3) . ?
S2 Li10 2.596(7) . ?
S2 Li8 2.721(8) . ?
S3 O5 1.476(3) . ?
S3 O6 1.512(3) . ?
S3 N5 1.547(4) . ?
S3 N6 1.576(4) . ?
S3 Li5 2.627(8) . ?
S3 Li1 2.879(8) . ?
S4 O7 1.469(3) . ?
S4 O8 1.520(3) . ?
S4 N8 1.557(4) . ?
S4 N7 1.566(4) . ?
S4 Li2 2.652(8) . ?
S4 Li6 2.650(8) . ?
Cl Li7 2.294(7) . ?
Cl Li3 2.348(8) . ?
Cl Li4 2.367(7) 3_657 ?
Li1 O14 1.806(9) . ?
Li1 O9 1.909(9) . ?
Li1 N5 1.958(9) . ?
Li1 Li8 2.860(12) . ?
Li1 Li9 3.066(12) . ?
Li2 O5 1.890(9) . ?
Li2 O10 1.990(8) . ?
Li2 N8 1.993(9) . ?
Li2 N7 2.362(10) . ?
Li2 Li6 3.362(11) . ?
Li2 Li5 3.515(11) . ?
Li3 O7 1.914(8) . ?
Li3 O11 1.950(9) . ?
Li3 O12 1.963(9) . ?
Li3 Li7 3.474(10) . ?
Li4 O3 1.892(8) . ?
Li4 O1 1.934(8) . ?
Li4 O1 2.245(9) 3_657 ?
Li4 Cl 2.367(7) 3_657 ?
Li4 Li4 2.783(16) 3_657 ?
Li4 Li10 2.784(11) . ?
Li4 Li7 3.379(11) 3_657 ?
Li5 O8 1.922(8) . ?
Li5 O4 1.929(8) . ?
Li5 N6 2.103(8) . ?
Li5 O6 2.167(9) . ?
Li5 Li8 2.609(11) . ?
Li5 Li7 2.683(10) . ?
Li5 Li6 2.807(11) . ?
Li5 Li9 3.251(11) . ?
Li6 O6 1.905(8) . ?
Li6 O2 1.934(7) . ?
Li6 N7 1.988(8) . ?
Li6 O8 2.127(8) . ?
Li6 Li7 2.716(10) . ?
Li6 Li9 2.970(11) . ?
Li7 O2 1.955(8) . ?
Li7 O8 1.990(7) . ?
Li7 O4 2.047(8) . ?
Li7 Li4 3.379(11) 3_657 ?
Li7 Li9 3.503(11) . ?
Li8 O14 1.861(9) . ?
Li8 N4 1.979(8) . ?
Li8 N6 2.137(8) . ?
Li8 O4 2.290(8) . ?
Li8 Li9 2.648(12) . ?
Li9 O14 1.890(9) . ?
Li9 O6 1.967(8) . ?
Li9 N2 1.975(8) . ?
Li9 O2 2.528(9) . ?
Li10 N3 1.949(8) . ?
Li10 N1 1.965(8) 3_657 ?
Li10 O3 2.059(8) . ?
Li10 O1 2.099(8) 3_657 ?
Li10 S1 2.627(7) 3_657 ?
N1 C1 1.478(5) . ?
N1 Li10 1.965(8) 3_657 ?
N2 C5 1.486(5) . ?
N3 C9 1.480(6) . ?
N4 C13 1.479(5) . ?
N5 C17 1.486(6) . ?
N6 C21 1.490(6) . ?
N7 C25 1.487(6) . ?
N8 C29 1.478(6) . ?
O1 Li10 2.099(8) 3_657 ?
O1 Li4 2.245(9) 3_657 ?
O9 C33 1.398(8) . ?
O9 C36 1.415(8) . ?
O10 C37 1.377(8) . ?
O10 C40 1.427(9) . ?
O11 C41 1.422(7) . ?
O11 C44 1.424(6) . ?
O12 C45 1.411(6) . ?
O12 C48 1.413(7) . ?
O15 C49 1.430(14) . ?
O15 C52 1.422(14) . ?
C1 C3 1.469(8) . ?
C1 C4 1.470(8) . ?
C1 C2 1.511(7) . ?
C5 C8 1.528(7) . ?
C5 C6 1.525(7) . ?
C5 C7 1.538(6) . ?
C9 C12 1.498(7) . ?
C9 C10 1.532(7) . ?
C9 C11 1.537(7) . ?
C13 C14 1.503(6) . ?
C13 C15 1.531(7) . ?
C13 C16 1.538(7) . ?
C17 C18 1.522(7) . ?
C17 C20 1.535(7) . ?
C17 C19 1.541(7) . ?
C21 C22 1.472(8) . ?
C21 C24 1.486(8) . ?
C21 C23 1.516(7) . ?
C25 C27 1.514(7) . ?
C25 C28 1.509(7) . ?
C25 C26 1.542(7) . ?
C29 C31 1.526(7) . ?
C29 C32 1.527(7) . ?
C29 C30 1.527(7) . ?
C33 C34 1.452(14) . ?
C34 C35 1.468(15) . ?
C35 C36 1.457(13) . ?
C37 C38 1.414(11) . ?
C38 C39 1.381(13) . ?
C39 C40 1.374(12) . ?
C41 C42 1.481(9) . ?
C42 C43 1.455(9) . ?
C43 C44 1.479(9) . ?
C45 C46 1.445(10) . ?
C46 C47 1.473(9) . ?
C47 C48 1.482(9) . ?
C49 C50 1.472(16) . ?
C50 C51 1.288(17) . ?
C51 C52 1.332(16) . ?
C54 C55 1.485(17) . ?
C55 C56 1.528(19) . ?
C56 C57 1.481(19) . ?
C57 C58 1.540(19) . ?
C58 C59 1.493(19) . ?
