#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310024.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_4310024
loop_
_publ_author_name
'Louise A. Berben'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
Homoleptic Trimethylsilylacetylide Complexes of Chromium(III), Iron(II),
and Cobalt(III): Syntheses, Structures, and Ligand Field Parameters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8459
_journal_page_last               8468
_journal_paper_doi               10.1021/ic051551z
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        synthetic
_chemical_formula_structural
;
 [Li3Co(CCSi(CH3)3)5(CCH)](C4H8O)8Li(CF3SO3)
;
_chemical_formula_sum            'C60 H110 Co F3 Li4 O11 S Si5'
_chemical_formula_weight         1323.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2891(14)
_cell_length_b                   23.511(2)
_cell_length_c                   13.6985(14)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_volume                     3811.9(7)
_computing_cell_refinement
;
  SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17030
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         11942
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_obs          0.0537
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+0.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1279
_refine_ls_wR_factor_obs         0.1155
_reflns_number_observed          9313
_reflns_number_total             11942
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic051551zsi20050910_072839.cif
_cod_data_source_block           lab53a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3474P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3474P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3811.8(7)
_cod_database_code               4310024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co -1.17152(5) -0.21857(2) -0.37889(5) 0.02040(14) Uani 1 d . .
C1 C -1.3176(4) -0.2531(2) -0.4339(4) 0.0225(10) Uani 1 d . .
C2 C -1.4140(4) -0.2727(2) -0.4727(4) 0.0311(12) Uani 1 d . .
C3 C -1.0295(4) -0.1819(2) -0.3310(3) 0.0211(10) Uani 1 d . .
C4 C -0.9403(4) -0.1545(2) -0.2998(4) 0.0254(11) Uani 1 d . .
C5 C -1.1090(4) -0.2704(2) -0.2576(4) 0.0213(10) Uani 1 d . .
C6 C -1.0657(4) -0.3028(2) -0.1769(4) 0.0282(11) Uani 1 d . .
C7 C -1.2259(4) -0.1672(2) -0.4984(4) 0.0253(11) Uani 1 d . .
C8 C -1.2579(4) -0.1349(2) -0.5765(4) 0.0308(11) Uani 1 d . .
C9 C -1.1308(4) -0.2669(2) -0.4659(4) 0.0242(11) Uani 1 d . .
C10 C -1.0988(4) -0.2968(2) -0.5191(4) 0.0307(11) Uani 1 d . .
C11 C -1.2097(4) -0.1660(2) -0.2935(3) 0.0201(10) Uani 1 d . .
C12 C -1.2254(4) -0.1329(2) -0.2332(4) 0.0275(11) Uani 1 d . .
H12 H -1.2393(50) -0.1060(25) -0.1951(46) 0.066(19) Uiso 1 d . .
Si1 Si -1.55157(13) -0.30526(7) -0.51336(13) 0.0433(4) Uani 1 d . .
Si2 Si -0.80781(12) -0.11952(6) -0.26752(12) 0.0342(4) Uani 1 d . .
Si3 Si -0.99025(13) -0.34546(6) -0.05407(11) 0.0334(3) Uani 1 d . .
Si4 Si -1.26461(15) -0.08498(6) -0.68030(12) 0.0448(4) Uani 1 d . .
Si5 Si -1.04913(13) -0.31694(6) -0.61897(12) 0.0382(4) Uani 1 d . .
C13 C -1.5402(5) -0.3620(3) -0.4154(5) 0.058(2) Uani 1 d . .
H13A H -1.6123(9) -0.3801(12) -0.4392(19) 0.087 Uiso 1 calc R .
H13B H -1.5168(34) -0.3457(4) -0.3441(9) 0.087 Uiso 1 calc R .
H13C H -1.4855(25) -0.3896(9) -0.4121(25) 0.087 Uiso 1 calc R .
C14 C -1.6084(6) -0.3371(3) -0.6519(5) 0.077(2) Uani 1 d . .
H14A H -1.6115(41) -0.3087(6) -0.7034(9) 0.116 Uiso 1 calc R .
H14B H -1.6831(18) -0.3515(20) -0.6728(18) 0.116 Uiso 1 calc R .
H14C H -1.5602(24) -0.3677(14) -0.6512(11) 0.116 Uiso 1 calc R .
C15 C -1.6537(6) -0.2509(3) -0.5129(7) 0.087(3) Uani 1 d . .
H15A H -1.6664(34) -0.2229(13) -0.5683(30) 0.130 Uiso 1 calc R .
H15B H -1.6234(20) -0.2328(16) -0.4424(15) 0.130 Uiso 1 calc R .
H15C H -1.7239(16) -0.2691(5) -0.5277(44) 0.130 Uiso 1 calc R .
C16 C -0.8240(5) -0.0411(2) -0.2686(6) 0.063(2) Uani 1 d . .
H16A H -0.7531(10) -0.0233(2) -0.2524(34) 0.094 Uiso 1 calc R .
H16B H -0.8473(34) -0.0303(3) -0.2144(24) 0.094 Uiso 1 calc R .
H16C H -0.8800(25) -0.0291(3) -0.3397(11) 0.094 Uiso 1 calc R .
C17 C -0.7613(5) -0.1397(3) -0.3725(5) 0.068(2) Uani 1 d . .
H17A H -0.7501(37) -0.1801(4) -0.3707(26) 0.102 Uiso 1 calc R .
H17B H -0.6918(21) -0.1206(16) -0.3570(23) 0.102 Uiso 1 calc R .
H17C H -0.8182(18) -0.1287(17) -0.4439(7) 0.102 Uiso 1 calc R .
C18 C -0.7000(4) -0.1414(3) -0.1287(4) 0.056(2) Uani 1 d . .
H18A H -0.6292(9) -0.1236(13) -0.1126(13) 0.084 Uiso 1 calc R .
H18B H -0.6912(23) -0.1820(3) -0.1264(10) 0.084 Uiso 1 calc R .
H18C H -0.7240(16) -0.1299(14) -0.0753(5) 0.084 Uiso 1 calc R .
C19 C -1.0031(5) -0.4216(2) -0.0914(5) 0.048(2) Uani 1 d . .
H19A H -0.9582(25) -0.4438(3) -0.0274(8) 0.072 Uiso 1 calc R .
H19B H -0.9770(29) -0.4275(3) -0.1455(22) 0.072 Uiso 1 calc R .
H19C H -1.0808(7) -0.4330(4) -0.1207(28) 0.072 Uiso 1 calc R .
C20 C -0.8399(5) -0.3243(3) 0.0128(4) 0.050(2) Uani 1 d . .
H20A H -0.8012(8) -0.3440(12) 0.0813(14) 0.075 Uiso 1 calc R .
H20B H -0.8342(5) -0.2840(4) 0.0257(26) 0.075 Uiso 1 calc R .
H20C H -0.8062(9) -0.3339(14) -0.0339(13) 0.075 Uiso 1 calc R .
C21 C -1.0493(6) -0.3340(3) 0.0445(5) 0.055(2) Uani 1 d . .
H21A H -1.0117(24) -0.3587(12) 0.1066(16) 0.083 Uiso 1 calc R .
H21B H -1.1287(9) -0.3424(16) 0.0092(11) 0.083 Uiso 1 calc R .
H21C H -1.0379(30) -0.2952(5) 0.0686(25) 0.083 Uiso 1 calc R .
C22 C -1.3466(6) -0.0200(3) -0.6808(6) 0.076(2) Uani 1 d . .
H22A H -1.3543(36) 0.0046(10) -0.7398(25) 0.114 Uiso 1 calc R .
H22B H -1.3073(21) -0.0002(11) -0.6124(17) 0.114 Uiso 1 calc R .
H22C H -1.4201(16) -0.0310(3) -0.6906(40) 0.114 Uiso 1 calc R .
C23 C -1.1165(6) -0.0629(3) -0.6467(6) 0.078(2) Uani 1 d . .
H23A H -1.0849(15) -0.0414(17) -0.5798(21) 0.117 Uiso 1 calc R .
H23B H -1.1176(7) -0.0398(17) -0.7051(19) 0.117 Uiso 1 calc R .
H23C H -1.0712(12) -0.0961(3) -0.6381(38) 0.117 Uiso 1 calc R .
C24 C -1.3298(8) -0.1179(3) -0.8169(5) 0.091(3) Uani 1 d . .
H24A H -1.3353(48) -0.0903(8) -0.8707(8) 0.136 Uiso 1 calc R .
H24B H -1.4039(20) -0.1314(22) -0.8331(21) 0.136 Uiso 1 calc R .
H24C H -1.2841(26) -0.1493(16) -0.8182(15) 0.136 Uiso 1 calc R .
C25 C -0.9138(5) -0.3573(3) -0.5509(5) 0.064(2) Uani 1 d . .
H25A H -0.8586(11) -0.3348(7) -0.4927(22) 0.096 Uiso 1 calc R .
H25B H -0.8868(19) -0.3657(15) -0.6036(9) 0.096 Uiso 1 calc R .
H25C H -0.9261(9) -0.3921(8) -0.5215(29) 0.096 Uiso 1 calc R .
C26 C -1.0266(7) -0.2501(3) -0.6797(6) 0.080(2) Uani 1 d . .
H26A H -0.9699(30) -0.2274(10) -0.6231(9) 0.120 Uiso 1 calc R .
H26B H -1.0961(12) -0.2291(10) -0.7135(35) 0.120 Uiso 1 calc R .
H26C H -1.0021(41) -0.2594(3) -0.7338(30) 0.120 Uiso 1 calc R .
C27 C -1.1527(6) -0.3636(3) -0.7290(5) 0.063(2) Uani 1 d . .
H27A H -1.1318(21) -0.3669(15) -0.7873(17) 0.095 Uiso 1 calc R .
H27B H -1.2268(8) -0.3473(10) -0.7569(24) 0.095 Uiso 1 calc R .
H27C H -1.1526(26) -0.4006(6) -0.6994(10) 0.095 Uiso 1 calc R .
Li1 Li -1.0462(7) -0.3363(3) -0.3414(6) 0.033(2) Uiso 1 d . .
Li2 Li -1.4082(8) -0.1962(4) -0.5900(7) 0.039(2) Uiso 1 d . .
Li3 Li -1.0424(7) -0.1119(3) -0.2188(6) 0.031(2) Uiso 1 d . .
Li4 Li -1.1394(7) -0.2185(4) -0.1347(6) 0.036(2) Uiso 1 d . .
O1 O -0.8836(3) -0.34658(14) -0.2768(3) 0.0379(8) Uani 1 d . .
C31 C -0.8199(5) -0.2946(2) -0.2584(5) 0.0458(15) Uani 1 d . .
H31A H -0.8205(5) -0.2735(2) -0.1977(5) 0.055 Uiso 1 calc R .
H31B H -0.8519(5) -0.2708(2) -0.3233(5) 0.055 Uiso 1 calc R .
C32 C -0.7022(5) -0.3119(3) -0.2324(5) 0.057(2) Uani 1 d . .
H32A H -0.6908(5) -0.3105(3) -0.2975(5) 0.069 Uiso 1 calc R .
H32B H -0.6473(5) -0.2873(3) -0.1769(5) 0.069 Uiso 1 calc R .
C33 C -0.6923(6) -0.3700(3) -0.1922(7) 0.076(2) Uani 1 d . .
H33A H -0.6638(6) -0.3703(3) -0.1132(7) 0.091 Uiso 1 calc R .
H33B H -0.6412(6) -0.3918(3) -0.2105(7) 0.091 Uiso 1 calc R .
C34 C -0.8082(5) -0.3945(2) -0.2470(5) 0.052(2) Uani 1 d . .
H34A H -0.8191(5) -0.4159(2) -0.3116(5) 0.062 Uiso 1 calc R .
H34B H -0.8211(5) -0.4195(2) -0.1975(5) 0.062 Uiso 1 calc R .
O2 O -1.1227(3) -0.40739(14) -0.3657(3) 0.0414(9) Uani 1 d . .
C35 C -1.2390(5) -0.4068(2) -0.3827(5) 0.053(2) Uani 1 d . .
H35A H -1.2581(5) -0.3701(2) -0.3633(5) 0.064 Uiso 1 calc R .
H35B H -1.2509(5) -0.4360(2) -0.3388(5) 0.064 Uiso 1 calc R .
C36 C -1.3075(6) -0.4183(3) -0.4998(5) 0.063(2) Uani 1 d . .
H36A H -1.3219(6) -0.3836(3) -0.5424(5) 0.076 Uiso 1 calc R .
H36B H -1.3790(6) -0.4356(3) -0.5139(5) 0.076 Uiso 1 calc R .
C37 C -1.2363(6) -0.4581(3) -0.5256(6) 0.082(2) Uani 1 d . .
H37A H -1.2398(6) -0.4491(3) -0.5961(6) 0.099 Uiso 1 calc R .
H37B H -1.2616(6) -0.4970(3) -0.5276(6) 0.099 Uiso 1 calc R .
C38 C -1.1177(6) -0.4507(3) -0.4351(6) 0.072(2) Uani 1 d . .
H38A H -1.0905(6) -0.4859(3) -0.3946(6) 0.086 Uiso 1 calc R .
H38B H -1.0670(6) -0.4398(3) -0.4652(6) 0.086 Uiso 1 calc R .
O3 O -1.5208(3) -0.1432(2) -0.5905(3) 0.0471(10) Uani 1 d . .
C39 C -1.6158(5) -0.1170(3) -0.6740(5) 0.063(2) Uani 1 d . .
H39A H -1.6748(5) -0.1448(3) -0.7120(5) 0.076 Uiso 1 calc R .
H39B H -1.5961(5) -0.0991(3) -0.7268(5) 0.076 Uiso 1 calc R .
C40 C -1.6552(7) -0.0727(3) -0.6177(6) 0.101(3) Uani 1 d . .
H40A H -1.6865(7) -0.0396(3) -0.6640(6) 0.121 Uiso 1 calc R .
H40B H -1.7115(7) -0.0883(3) -0.5987(6) 0.121 Uiso 1 calc R .
C41 C -1.5502(6) -0.0582(3) -0.5185(6) 0.078(2) Uani 1 d . .
H41A H -1.5074(6) -0.0293(3) -0.5341(6) 0.093 Uiso 1 calc R .
H41B H -1.5665(6) -0.0448(3) -0.4602(6) 0.093 Uiso 1 calc R .
C42 C -1.4895(6) -0.1119(3) -0.4894(5) 0.067(2) Uani 1 d . .
H42A H -1.4087(6) -0.1052(3) -0.4526(5) 0.081 Uiso 1 calc R .
H42B H -1.5099(6) -0.1334(3) -0.4405(5) 0.081 Uiso 1 calc R .
O4 O -1.4669(3) -0.2305(2) -0.7315(3) 0.0451(10) Uani 1 d . .
C43 C -1.5649(4) -0.2229(3) -0.8356(4) 0.0504(14) Uani 1 d . .
H43A H -1.5686(4) -0.1841(3) -0.8610(4) 0.060 Uiso 1 calc R .
H43B H -1.6332(4) -0.2309(3) -0.8291(4) 0.060 Uiso 1 calc R .
C44 C -1.5538(6) -0.2630(4) -0.9133(6) 0.085(3) Uani 1 d . .
H44A H -1.6219(6) -0.2856(4) -0.9501(6) 0.102 Uiso 1 calc R .
H44B H -1.5415(6) -0.2424(4) -0.9683(6) 0.102 Uiso 1 calc R .
C45 C -1.4599(8) -0.2986(4) -0.8512(6) 0.097(3) Uani 1 d . .
H45A H -1.4129(8) -0.3025(4) -0.8881(6) 0.116 Uiso 1 calc R .
H45B H -1.4858(8) -0.3361(4) -0.8434(6) 0.116 Uiso 1 calc R .
C46 C -1.3953(6) -0.2727(3) -0.7437(5) 0.060(2) Uani 1 d . .
H46A H -1.3740(6) -0.3012(3) -0.6865(5) 0.072 Uiso 1 calc R .
H46B H -1.3271(6) -0.2551(3) -0.7390(5) 0.072 Uiso 1 calc R .
O5 O -1.0678(3) -0.03353(14) -0.2598(3) 0.0401(9) Uani 1 d . .
C47 C -1.0632(6) 0.0109(3) -0.1877(6) 0.074(2) Uani 1 d . .
H47A H -1.0000(6) 0.0358(3) -0.1738(6) 0.088 Uiso 1 calc R .
H47B H -1.0529(6) -0.0050(3) -0.1184(6) 0.088 Uiso 1 calc R .
C48 C -1.1698(5) 0.0432(3) -0.2388(5) 0.052(2) Uani 1 d . .
H48A H -1.1553(5) 0.0827(3) -0.2482(5) 0.062 Uiso 1 calc R .
H48B H -1.2089(5) 0.0413(3) -0.1939(5) 0.062 Uiso 1 calc R .
C49 C -1.2382(6) 0.0156(3) -0.3473(5) 0.059(2) Uani 1 d . .
H49A H -1.2744(6) 0.0438(3) -0.4043(5) 0.071 Uiso 1 calc R .
H49B H -1.2956(6) -0.0091(3) -0.3450(5) 0.071 Uiso 1 calc R .
C50 C -1.1520(6) -0.0182(2) -0.3660(4) 0.053(2) Uani 1 d . .
H50A H -1.1863(6) -0.0519(2) -0.4095(4) 0.063 Uiso 1 calc R .
H50B H -1.1197(6) 0.0046(2) -0.4038(4) 0.063 Uiso 1 calc R .
O6 O -1.2559(3) -0.24241(15) -0.0962(3) 0.0409(9) Uani 1 d . .
C51 C -1.2794(5) -0.2134(3) -0.0177(4) 0.060(2) Uani 1 d . .
H51A H -1.2204(5) -0.1859(3) 0.0224(4) 0.072 Uiso 1 calc R .
H51B H -1.2836(5) -0.2402(3) 0.0342(4) 0.072 Uiso 1 calc R .
C52 C -1.3897(7) -0.1841(4) -0.0798(6) 0.084(2) Uani 1 d . .
H52A H -1.4397(7) -0.1922(4) -0.0474(6) 0.101 Uiso 1 calc R .
H52B H -1.3789(7) -0.1433(4) -0.0793(6) 0.101 Uiso 1 calc R .
C53 C -1.4375(6) -0.2063(4) -0.1922(6) 0.079(2) Uani 1 d . .
H53A H -1.4344(6) -0.1778(4) -0.2420(6) 0.095 Uiso 1 calc R .
H53B H -1.5154(6) -0.2179(4) -0.2175(6) 0.095 Uiso 1 calc R .
C54 C -1.3635(6) -0.2568(3) -0.1843(5) 0.062(2) Uani 1 d . .
H54A H -1.3929(6) -0.2913(3) -0.1681(5) 0.074 Uiso 1 calc R .
H54B H -1.3583(6) -0.2620(3) -0.2520(5) 0.074 Uiso 1 calc R .
O7 O -1.3367(4) -0.0378(2) -0.1231(5) 0.099(2) Uani 1 d . .
C55 C -1.3939(7) 0.0487(4) -0.0904(8) 0.108(3) Uani 1 d . .
H55A H -1.3573(7) 0.0800(4) -0.1078(8) 0.129 Uiso 1 calc R .
H55B H -1.4242(7) 0.0622(4) -0.0421(8) 0.129 Uiso 1 calc R .
C56 C -1.4836(8) 0.0226(4) -0.1914(9) 0.133(4) Uani 1 d . .
H56A H -1.5556(8) 0.0235(4) -0.1893(9) 0.160 Uiso 1 calc R .
H56B H -1.4913(8) 0.0433(4) -0.2557(9) 0.160 Uiso 1 calc R .
C57 C -1.4507(8) -0.0335(4) -0.1946(7) 0.108(3) Uani 1 d . .
H57A H -1.4937(8) -0.0594(4) -0.1728(7) 0.130 Uiso 1 calc R .
H57B H -1.4642(8) -0.0433(4) -0.2684(7) 0.130 Uiso 1 calc R .
C58 C -1.3151(7) 0.0006(3) -0.0408(6) 0.075(2) Uani 1 d . .
H58A H -1.2374(7) 0.0136(3) -0.0101(6) 0.090 Uiso 1 calc R .
H58B H -1.3273(7) -0.0167(3) 0.0173(6) 0.090 Uiso 1 calc R .
O8 O -1.5634(9) 0.0429(6) -0.9624(8) 0.216(5) Uani 1 d . .
C59 C -1.6261(10) 0.0853(5) -0.9439(12) 0.150(5) Uani 1 d . .
H59A H -1.5769(10) 0.1169(5) -0.9055(12) 0.179 Uiso 1 calc R .
H59B H -1.6838(10) 0.0993(5) -1.0135(12) 0.179 Uiso 1 calc R .
C60 C -1.6725(19) 0.0663(6) -0.8873(24) 0.315(18) Uani 1 d . .
H60A H -1.7462(19) 0.0840(6) -0.9138(24) 0.378 Uiso 1 calc R .
H60B H -1.6278(19) 0.0786(6) -0.8121(24) 0.378 Uiso 1 calc R .
C61 C -1.6868(11) 0.0085(8) -0.8863(17) 0.374(14) Uani 1.50 d P .
H61A H -1.7647(11) -0.0029(8) -0.9106(17) 0.449 Uiso 1 calc R .
H61B H -1.6373(11) -0.0093(8) -0.8171(17) 0.449 Uiso 1 calc R .
C62 C -1.6462(23) 0.0021(9) -0.9750(15) 0.539(23) Uani 1.50 d P .
H62A H -1.6152(23) -0.0357(9) -0.9705(15) 0.647 Uiso 1 calc R .
H62B H -1.7102(23) 0.0063(9) -1.0469(15) 0.647 Uiso 1 calc R .
S1 S -0.93263(12) -0.14619(6) 0.02555(10) 0.0407(3) Uani 1 d . .
O9 O -0.9506(3) -0.1073(2) -0.0629(3) 0.0430(9) Uani 1 d . .
O10 O -0.8174(3) -0.1629(2) 0.0927(3) 0.0710(13) Uani 1 d . .
O11 O -1.0152(3) -0.19122(15) -0.0046(3) 0.0448(9) Uani 1 d . .
C63 C -0.9650(6) -0.1023(2) 0.1161(4) 0.049(2) Uani 1 d . .
F1 F -0.8988(3) -0.05771(14) 0.1519(3) 0.0673(10) Uani 1 d . .
F2 F -1.0709(3) -0.0832(2) 0.0654(3) 0.0657(10) Uani 1 d . .
F3 F -0.9535(4) -0.13124(15) 0.2036(3) 0.0800(12) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 '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
C7 Co1 C9 86.8(2) . . ?
C7 Co1 C3 86.4(2) . . ?
C9 Co1 C3 88.1(2) . . ?
C7 Co1 C1 90.6(2) . . ?
C9 Co1 C1 91.5(2) . . ?
C3 Co1 C1 177.0(2) . . ?
C7 Co1 C5 177.1(2) . . ?
C9 Co1 C5 91.6(2) . . ?
C3 Co1 C5 91.0(2) . . ?
C1 Co1 C5 91.9(2) . . ?
C7 Co1 C11 90.8(2) . . ?
C9 Co1 C11 176.8(2) . . ?
C3 Co1 C11 89.6(2) . . ?
C1 Co1 C11 90.6(2) . . ?
C5 Co1 C11 90.7(2) . . ?
C7 Co1 Li1 131.9(2) . . ?
C9 Co1 Li1 45.1(2) . . ?
C3 Co1 Li1 88.5(2) . . ?
C1 Co1 Li1 93.3(2) . . ?
C5 Co1 Li1 46.5(2) . . ?
C11 Co1 Li1 137.1(2) . . ?
C7 Co1 Li4 136.6(2) . . ?
C9 Co1 Li4 136.3(2) . . ?
C3 Co1 Li4 90.0(2) . . ?
C1 Co1 Li4 92.4(2) . . ?
C5 Co1 Li4 44.7(2) . . ?
C11 Co1 Li4 45.9(2) . . ?
Li1 Co1 Li4 91.2(2) . . ?
C7 Co1 Li2 44.2(2) . . ?
C9 Co1 Li2 88.6(2) . . ?
C3 Co1 Li2 130.6(2) . . ?
C1 Co1 Li2 46.4(2) . . ?
C5 Co1 Li2 138.3(2) . . ?
C11 Co1 Li2 91.2(2) . . ?
Li1 Co1 Li2 121.4(2) . . ?
Li4 Co1 Li2 123.9(2) . . ?
C7 Co1 Li3 88.2(2) . . ?
C9 Co1 Li3 132.1(2) . . ?
C3 Co1 Li3 44.1(2) . . ?
C1 Co1 Li3 136.1(2) . . ?
C5 Co1 Li3 91.0(2) . . ?
C11 Co1 Li3 45.5(2) . . ?
Li1 Co1 Li3 119.3(2) . . ?
Li4 Co1 Li3 60.9(2) . . ?
Li2 Co1 Li3 118.8(2) . . ?
C2 C1 Co1 176.5(4) . . ?
C2 C1 Li2 79.5(4) . . ?
Co1 C1 Li2 97.2(3) . . ?
C1 C2 Si1 173.0(4) . . ?
C1 C2 Li2 70.7(4) . . ?
Si1 C2 Li2 115.9(3) . . ?
C4 C3 Co1 175.7(4) . . ?
C4 C3 Li3 75.5(3) . . ?
Co1 C3 Li3 101.0(3) . . ?
C3 C4 Si2 172.7(4) . . ?
C3 C4 Li3 73.5(3) . . ?
Si2 C4 Li3 113.7(3) . . ?
C6 C5 Co1 177.9(4) . . ?
C6 C5 Li4 80.6(3) . . ?
Co1 C5 Li4 98.6(3) . . ?
C6 C5 Li1 84.5(3) . . ?
Co1 C5 Li1 96.2(3) . . ?
Li4 C5 Li1 164.6(4) . . ?
C5 C6 Si3 174.4(4) . . ?
C5 C6 Li4 68.5(3) . . ?
Si3 C6 Li4 110.3(3) . . ?
C5 C6 Li1 65.8(3) . . ?
Si3 C6 Li1 114.8(3) . . ?
Li4 C6 Li1 134.2(3) . . ?
C8 C7 Co1 177.5(4) . . ?
C8 C7 Li2 81.1(4) . . ?
Co1 C7 Li2 100.2(3) . . ?
C7 C8 Si4 164.5(4) . . ?
C7 C8 Li2 68.8(4) . . ?
Si4 C8 Li2 125.8(3) . . ?
C10 C9 Co1 176.5(4) . . ?
C10 C9 Li1 81.2(4) . . ?
Co1 C9 Li1 98.3(3) . . ?
C9 C10 Si5 159.7(4) . . ?
C9 C10 Li1 68.6(3) . . ?
Si5 C10 Li1 128.5(3) . . ?
C12 C11 Co1 175.0(4) . . ?
C12 C11 Li4 79.8(4) . . ?
Co1 C11 Li4 97.2(3) . . ?
C12 C11 Li3 77.2(3) . . ?
Co1 C11 Li3 98.8(3) . . ?
Li4 C11 Li3 88.9(3) . . ?
C11 C12 Li3 73.0(3) . . ?
C11 C12 Li4 70.2(3) . . ?
Li3 C12 Li4 85.4(3) . . ?
C2 Si1 C13 110.0(3) . . ?
C2 Si1 C14 111.7(3) . . ?
C13 Si1 C14 108.2(3) . . ?
C2 Si1 C15 110.0(3) . . ?
C13 Si1 C15 108.1(3) . . ?
C14 Si1 C15 108.8(4) . . ?
C4 Si2 C16 110.7(2) . . ?
C4 Si2 C18 109.7(2) . . ?
C16 Si2 C18 108.4(3) . . ?
C4 Si2 C17 108.9(2) . . ?
C16 Si2 C17 108.9(3) . . ?
C18 Si2 C17 110.3(3) . . ?
C6 Si3 C20 109.1(2) . . ?
C6 Si3 C19 109.6(2) . . ?
C20 Si3 C19 109.9(3) . . ?
C6 Si3 C21 110.8(2) . . ?
C20 Si3 C21 108.6(3) . . ?
C19 Si3 C21 108.9(3) . . ?
C8 Si4 C24 111.0(3) . . ?
C8 Si4 C22 110.6(3) . . ?
C24 Si4 C22 109.6(4) . . ?
C8 Si4 C23 108.3(3) . . ?
C24 Si4 C23 108.8(4) . . ?
C22 Si4 C23 108.5(3) . . ?
C10 Si5 C26 107.5(2) . . ?
C10 Si5 C25 110.6(2) . . ?
C26 Si5 C25 109.7(3) . . ?
C10 Si5 C27 111.8(2) . . ?
C26 Si5 C27 110.1(3) . . ?
C25 Si5 C27 107.1(3) . . ?
O2 Li1 O1 111.4(4) . . ?
O2 Li1 C9 117.4(4) . . ?
O1 Li1 C9 120.2(4) . . ?
O2 Li1 C5 113.1(4) . . ?
O1 Li1 C5 116.0(4) . . ?
C9 Li1 C5 73.8(3) . . ?
O2 Li1 C10 106.1(4) . . ?
O1 Li1 C10 105.1(3) . . ?
C9 Li1 C10 30.3(2) . . ?
C5 Li1 C10 104.0(3) . . ?
O2 Li1 C6 99.7(3) . . ?
O1 Li1 C6 100.3(3) . . ?
C9 Li1 C6 103.4(3) . . ?
C5 Li1 C6 29.7(2) . . ?
C10 Li1 C6 133.6(4) . . ?
O2 Li1 Co1 122.8(4) . . ?
O1 Li1 Co1 125.5(3) . . ?
C9 Li1 Co1 36.5(2) . . ?
C5 Li1 Co1 37.3(2) . . ?
C10 Li1 Co1 66.8(2) . . ?
C6 Li1 Co1 66.9(2) . . ?
O4 Li2 O3 108.0(4) . . ?
O4 Li2 C7 122.0(4) . . ?
O3 Li2 C7 115.8(4) . . ?
O4 Li2 C1 119.3(4) . . ?
O3 Li2 C1 116.4(4) . . ?
C7 Li2 C1 72.0(3) . . ?
O4 Li2 C8 105.9(4) . . ?
O3 Li2 C8 103.1(4) . . ?
C7 Li2 C8 30.1(2) . . ?
C1 Li2 C8 102.1(4) . . ?
O4 Li2 C2 103.7(4) . . ?
O3 Li2 C2 102.8(4) . . ?
C7 Li2 C2 101.8(4) . . ?
C1 Li2 C2 29.8(2) . . ?
C8 Li2 C2 131.9(4) . . ?
O4 Li2 Co1 128.9(4) . . ?
O3 Li2 Co1 123.1(4) . . ?
C7 Li2 Co1 35.6(2) . . ?
C1 Li2 Co1 36.4(2) . . ?
C8 Li2 Co1 65.7(2) . . ?
C2 Li2 Co1 66.2(2) . . ?
O5 Li3 O9 102.1(4) . . ?
O5 Li3 C3 123.2(4) . . ?
O9 Li3 C3 125.3(4) . . ?
O5 Li3 C4 109.7(4) . . ?
O9 Li3 C4 109.9(4) . . ?
C3 Li3 C4 31.0(2) . . ?
O5 Li3 C11 112.8(4) . . ?
O9 Li3 C11 120.7(4) . . ?
C3 Li3 C11 70.6(3) . . ?
C4 Li3 C11 101.6(3) . . ?
O5 Li3 C12 97.9(4) . . ?
O9 Li3 C12 102.2(3) . . ?
C3 Li3 C12 100.3(3) . . ?
C4 Li3 C12 131.3(4) . . ?
C11 Li3 C12 29.7(2) . . ?
O5 Li3 Co1 125.2(3) . . ?
O9 Li3 Co1 131.7(4) . . ?
C3 Li3 Co1 34.9(2) . . ?
C4 Li3 Co1 65.9(2) . . ?
C11 Li3 Co1 35.6(2) . . ?
C12 Li3 Co1 65.3(2) . . ?
O5 Li3 Li4 143.1(4) . . ?
O9 Li3 Li4 78.7(3) . . ?
C3 Li3 Li4 81.3(3) . . ?
C4 Li3 Li4 104.4(3) . . ?
C11 Li3 Li4 44.8(2) . . ?
C12 Li3 Li4 47.3(2) . . ?
Co1 Li3 Li4 58.3(2) . . ?
O11 Li4 O6 107.7(4) . . ?
O11 Li4 C5 120.4(4) . . ?
O6 Li4 C5 118.9(4) . . ?
O11 Li4 C11 120.7(4) . . ?
O6 Li4 C11 112.6(4) . . ?
C5 Li4 C11 73.6(3) . . ?
O11 Li4 C6 103.2(4) . . ?
O6 Li4 C6 107.0(4) . . ?
C5 Li4 C6 30.9(2) . . ?
C11 Li4 C6 104.5(3) . . ?
O11 Li4 C12 103.4(4) . . ?
O6 Li4 C12 99.3(4) . . ?
C5 Li4 C12 103.5(3) . . ?
C11 Li4 C12 30.0(2) . . ?
C6 Li4 C12 134.4(4) . . ?
O11 Li4 Co1 129.0(4) . . ?
O6 Li4 Co1 123.2(4) . . ?
C5 Li4 Co1 36.7(2) . . ?
C11 Li4 Co1 36.9(2) . . ?
C6 Li4 Co1 67.6(2) . . ?
C12 Li4 Co1 66.8(2) . . ?
O11 Li4 Li3 76.0(3) . . ?
O6 Li4 Li3 144.6(4) . . ?
C5 Li4 Li3 85.3(3) . . ?
C11 Li4 Li3 46.2(2) . . ?
C6 Li4 Li3 106.2(3) . . ?
C12 Li4 Li3 47.2(2) . . ?
Co1 Li4 Li3 60.8(2) . . ?
C34 O1 C31 109.7(4) . . ?
C34 O1 Li1 135.6(4) . . ?
C31 O1 Li1 114.6(4) . . ?
O1 C31 C32 106.1(4) . . ?
C33 C32 C31 104.5(5) . . ?
C32 C33 C34 106.0(5) . . ?
O1 C34 C33 105.6(5) . . ?
C38 O2 C35 105.6(4) . . ?
C38 O2 Li1 124.4(4) . . ?
C35 O2 Li1 117.6(4) . . ?
O2 C35 C36 105.1(5) . . ?
C35 C36 C37 103.4(6) . . ?
C36 C37 C38 105.8(5) . . ?
O2 C38 C37 106.5(5) . . ?
C39 O3 C42 108.5(4) . . ?
C39 O3 Li2 133.6(4) . . ?
C42 O3 Li2 115.8(4) . . ?
O3 C39 C40 106.0(5) . . ?
C41 C40 C39 103.0(6) . . ?
C42 C41 C40 103.1(6) . . ?
O3 C42 C41 107.2(5) . . ?
C46 O4 C43 108.6(4) . . ?
C46 O4 Li2 115.0(4) . . ?
C43 O4 Li2 136.2(4) . . ?
O4 C43 C44 107.0(5) . . ?
C45 C44 C43 107.0(5) . . ?
C44 C45 C46 108.2(6) . . ?
O4 C46 C45 106.8(5) . . ?
C47 O5 C50 106.9(4) . . ?
C47 O5 Li3 124.0(4) . . ?
C50 O5 Li3 119.8(4) . . ?
O5 C47 C48 108.7(5) . . ?
C47 C48 C49 105.5(5) . . ?
C48 C49 C50 103.4(5) . . ?
O5 C50 C49 105.3(4) . . ?
C51 O6 C54 105.7(4) . . ?
C51 O6 Li4 123.0(4) . . ?
C54 O6 Li4 117.2(4) . . ?
O6 C51 C52 106.7(5) . . ?
C53 C52 C51 106.3(6) . . ?
C52 C53 C54 104.2(6) . . ?
O6 C54 C53 104.1(5) . . ?
C58 O7 C57 106.7(6) . . ?
C58 C55 C56 102.3(7) . . ?
C57 C56 C55 106.8(8) . . ?
O7 C57 C56 107.7(8) . . ?
O7 C58 C55 106.6(6) . . ?
C59 O8 C62 90.6(14) . . ?
C60 C59 O8 110.8(11) . . ?
C60 C59 C62 74.3(12) . . ?
O8 C59 C62 45.0(10) . . ?
C59 C60 C61 117.6(19) . . ?
C60 C61 C62 89.4(12) . . ?
O8 C62 C61 111.7(13) . . ?
O8 C62 C59 44.4(8) . . ?
C61 C62 C59 78.3(13) . . ?
O10 S1 O11 115.7(3) . . ?
O10 S1 O9 115.5(3) . . ?
O11 S1 O9 114.1(2) . . ?
O10 S1 C63 103.5(3) . . ?
O11 S1 C63 103.2(3) . . ?
O9 S1 C63 102.3(2) . . ?
S1 O9 Li3 132.4(3) . . ?
S1 O11 Li4 137.4(3) . . ?
F1 C63 F3 106.9(5) . . ?
F1 C63 F2 107.2(5) . . ?
F3 C63 F2 107.7(5) . . ?
F1 C63 S1 112.6(4) . . ?
F3 C63 S1 111.2(4) . . ?
F2 C63 S1 111.0(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
Co1 C7 1.894(5) . ?
Co1 C9 1.895(5) . ?
Co1 C3 1.900(5) . ?
Co1 C1 1.915(5) . ?
Co1 C5 1.918(5) . ?
Co1 C11 1.921(4) . ?
Co1 Li1 3.149(8) . ?
Co1 Li4 3.174(7) . ?
Co1 Li2 3.203(9) . ?
Co1 Li3 3.258(8) . ?
C1 C2 1.231(6) . ?
C1 Li2 2.338(9) . ?
C2 Si1 1.819(5) . ?
C2 Li2 2.436(9) . ?
C3 C4 1.242(6) . ?
C3 Li3 2.310(9) . ?
C4 Si2 1.806(5) . ?
C4 Li3 2.333(9) . ?
C5 C6 1.247(6) . ?
C5 Li4 2.260(9) . ?
C5 Li1 2.298(9) . ?
C6 Si3 1.820(5) . ?
C6 Li4 2.395(10) . ?
C6 Li1 2.508(9) . ?
C7 C8 1.220(6) . ?
C7 Li2 2.268(10) . ?
C8 Si4 1.814(5) . ?
C8 Li2 2.402(10) . ?
C9 C10 1.221(6) . ?
C9 Li1 2.256(9) . ?
C10 Si5 1.830(5) . ?
C10 Li1 2.394(9) . ?
C11 C12 1.220(6) . ?
C11 Li4 2.298(9) . ?
C11 Li3 2.353(9) . ?
C12 Li3 2.399(9) . ?
C12 Li4 2.404(10) . ?
Si1 C13 1.849(6) . ?
Si1 C14 1.852(6) . ?
Si1 C15 1.867(7) . ?
Si2 C16 1.856(6) . ?
Si2 C18 1.859(5) . ?
Si2 C17 1.866(5) . ?
Si3 C20 1.848(6) . ?
Si3 C19 1.848(5) . ?
Si3 C21 1.864(5) . ?
Si4 C24 1.838(6) . ?
Si4 C22 1.874(7) . ?
Si4 C23 1.880(7) . ?
Si5 C26 1.865(6) . ?
Si5 C25 1.865(6) . ?
Si5 C27 1.867(6) . ?
Li1 O2 1.906(9) . ?
Li1 O1 1.943(9) . ?
Li2 O4 1.908(9) . ?
Li2 O3 1.947(9) . ?
Li3 O5 1.912(9) . ?
Li3 O9 1.922(8) . ?
Li3 Li4 3.258(11) . ?
Li4 O11 1.907(9) . ?
Li4 O6 1.932(8) . ?
O1 C34 1.437(6) . ?
O1 C31 1.442(6) . ?
C31 C32 1.495(7) . ?
C32 C33 1.457(9) . ?
C33 C34 1.488(9) . ?
O2 C38 1.416(7) . ?
O2 C35 1.455(6) . ?
C35 C36 1.464(8) . ?
C36 C37 1.484(9) . ?
C37 C38 1.509(10) . ?
O3 C39 1.402(6) . ?
O3 C42 1.452(6) . ?
C39 C40 1.525(8) . ?
C40 C41 1.479(9) . ?
C41 C42 1.453(9) . ?
O4 C46 1.436(7) . ?
O4 C43 1.440(6) . ?
C43 C44 1.479(8) . ?
C44 C45 1.419(10) . ?
C45 C46 1.459(8) . ?
O5 C47 1.419(6) . ?
O5 C50 1.421(6) . ?
C47 C48 1.473(8) . ?
C48 C49 1.492(8) . ?
C49 C50 1.509(8) . ?
O6 C51 1.423(6) . ?
O6 C54 1.430(7) . ?
C51 C52 1.487(9) . ?
C52 C53 1.469(9) . ?
C53 C54 1.514(9) . ?
O7 C58 1.370(8) . ?
O7 C57 1.384(9) . ?
C55 C58 1.481(11) . ?
C55 C56 1.487(12) . ?
C56 C57 1.399(11) . ?
O8 C59 1.395(13) . ?
O8 C62 1.41(2) . ?
C59 C60 1.27(2) . ?
C59 C62 1.99(2) . ?
C60 C61 1.37(2) . ?
C61 C62 1.54(3) . ?
S1 O10 1.437(4) . ?
S1 O11 1.443(4) . ?
S1 O9 1.448(4) . ?
S1 C63 1.810(6) . ?
C63 F1 1.312(6) . ?
C63 F3 1.326(6) . ?
C63 F2 1.332(7) . ?
