#------------------------------------------------------------------------------
#$Date: 2017-07-19 06:37:55 +0300 (Wed, 19 Jul 2017) $
#$Revision: 198800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043691.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_7043691
loop_
_publ_author_name
'Alberto, Roger'
'Meola, Giuseppe'
'Braband, Henrik'
'Jordi, Sara'
'Fox, Thomas'
'Blacque, Oliver'
'Spingler, Bernhard'
_publ_section_title
;
 Structure and Reactivities of Rhenium and Technetium bis-Arene Sandwich
 Complexes [M(η6-arene)2]+
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02072D
_journal_year                    2017
_chemical_formula_sum            'C18 H14 F6 Li O6 Re S2'
_chemical_formula_weight         697.55
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.912(2)
_cell_angle_beta                 98.624(2)
_cell_angle_gamma                91.639(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0801(3)
_cell_length_b                   10.7870(3)
_cell_length_c                   11.5849(3)
_cell_measurement_reflns_used    15556
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      34.0310
_cell_measurement_theta_min      2.6760
_cell_volume                     1081.41(6)
_computing_cell_refinement       'CrysAlisPro (Oxford, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34421
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         35.022
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    5.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Flack x determined using 6880 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         17403
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                15889
_reflns_number_total             17403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02072d2.cif
_cod_data_source_block           GIM180516
_cod_original_cell_volume        1081.41(5)
_cod_database_code               7043691
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.683
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.07311(2) 0.06112(2) -0.21490(2) 0.02229(7) Uani 1 1 d . .
Re2 Re -0.46488(2) 0.51429(2) -0.24241(2) 0.02207(6) Uani 1 1 d . .
C1 C 0.1633(10) -0.1242(8) -0.3209(8) 0.0262(16) Uani 1 1 d . .
C2 C 0.0324(9) -0.1520(7) -0.2761(8) 0.0327(17) Uani 1 1 d . .
H2A H -0.0516 -0.1975 -0.3312 0.039 Uiso 1 1 calc R U
C3 C 0.0245(11) -0.1141(10) -0.1536(11) 0.043(2) Uani 1 1 d . .
H3A H -0.0621 -0.1379 -0.1251 0.052 Uiso 1 1 calc R U
C4 C 0.1468(14) -0.0392(9) -0.0697(10) 0.039(2) Uani 1 1 d . .
H4A H 0.1422 -0.0150 0.0144 0.047 Uiso 1 1 calc R U
C5 C 0.2709(10) -0.0024(8) -0.1113(8) 0.0351(18) Uani 1 1 d . .
H5A H 0.3483 0.0528 -0.0560 0.042 Uiso 1 1 calc R U
C6 C 0.2852(9) -0.0460(7) -0.2369(7) 0.0260(14) Uani 1 1 d . .
C7 C 0.4129(8) -0.0112(7) -0.2838(8) 0.0364(17) Uani 1 1 d . .
H7A H 0.4939 0.0409 -0.2301 0.044 Uiso 1 1 calc R U
C8 C 0.4200(9) -0.0511(8) -0.4032(9) 0.0390(18) Uani 1 1 d . .
H8A H 0.5061 -0.0270 -0.4320 0.047 Uiso 1 1 calc R U
C9 C 0.3012(10) -0.1284(8) -0.4859(8) 0.0387(18) Uani 1 1 d . .
H9A H 0.3091 -0.1561 -0.5694 0.046 Uiso 1 1 calc R U
C10 C 0.1771(9) -0.1630(7) -0.4477(7) 0.0350(15) Uani 1 1 d . .
H10A H 0.0977 -0.2135 -0.5047 0.042 Uiso 1 1 calc R U
C11 C 0.0026(14) 0.1531(12) -0.3625(11) 0.039(3) Uani 1 1 d . .
H11A H 0.0119 0.1224 -0.4455 0.047 Uiso 1 1 calc R U
C12 C -0.1292(11) 0.1168(9) -0.3196(11) 0.045(3) Uani 1 1 d . .
H12A H -0.2103 0.0667 -0.3751 0.054 Uiso 1 1 calc R U
C13 C -0.1369(11) 0.1562(11) -0.1945(12) 0.045(3) Uani 1 1 d . .
H13A H -0.2207 0.1281 -0.1653 0.054 Uiso 1 1 calc R U
C14 C -0.0227(13) 0.2355(10) -0.1146(9) 0.042(2) Uani 1 1 d . .
H14A H -0.0295 0.2634 -0.0309 0.051 Uiso 1 1 calc R U
C15 C 0.1037(12) 0.2750(8) -0.1571(10) 0.046(2) Uani 1 1 d . .
H15A H 0.1814 0.3299 -0.1020 0.055 Uiso 1 1 calc R U
C16 C 0.1154(10) 0.2333(9) -0.2813(10) 0.036(2) Uani 1 1 d . .
H16A H 0.2009 0.2603 -0.3092 0.044 Uiso 1 1 calc R U
C21 C -0.3172(8) 0.3653(8) -0.3345(8) 0.0247(15) Uani 1 1 d . .
C22 C -0.4356(8) 0.3052(7) -0.2962(8) 0.0281(16) Uani 1 1 d . .
H22A H -0.5027 0.2422 -0.3541 0.034 Uiso 1 1 calc R U
C23 C -0.4551(9) 0.3371(8) -0.1749(9) 0.0317(18) Uani 1 1 d . .
H23A H -0.5311 0.2926 -0.1501 0.038 Uiso 1 1 calc R U
C24 C -0.3602(13) 0.4369(11) -0.0886(11) 0.033(2) Uani 1 1 d . .
H24A H -0.3732 0.4584 -0.0061 0.039 Uiso 1 1 calc R U
C25 C -0.2494(9) 0.5028(8) -0.1238(7) 0.0292(16) Uani 1 1 d . .
H25A H -0.1918 0.5730 -0.0665 0.035 Uiso 1 1 calc R U
C26 C -0.2207(8) 0.4662(7) -0.2462(8) 0.0268(14) Uani 1 1 d . .
C27 C -0.1069(8) 0.5297(7) -0.2876(8) 0.0347(16) Uani 1 1 d . .
H27A H -0.0435 0.5973 -0.2318 0.042 Uiso 1 1 calc R U
C28 C -0.0884(9) 0.4951(9) -0.4043(8) 0.0381(17) Uani 1 1 d . .
H28A H -0.0103 0.5371 -0.4294 0.046 Uiso 1 1 calc R U
C29 C -0.1837(9) 0.3967(9) -0.4908(8) 0.0394(18) Uani 1 1 d . .
H29A H -0.1698 0.3755 -0.5731 0.047 Uiso 1 1 calc R U
C30 C -0.2947(8) 0.3322(7) -0.4579(7) 0.0311(14) Uani 1 1 d . .
H30A H -0.3567 0.2658 -0.5165 0.037 Uiso 1 1 calc R U
C31 C -0.5804(14) 0.5698(11) -0.4022(10) 0.048(3) Uani 1 1 d . .
H31A H -0.5746 0.5320 -0.4850 0.058 Uiso 1 1 calc R U
C32 C -0.6898(10) 0.5231(9) -0.3483(10) 0.046(2) Uani 1 1 d . .
H32A H -0.7612 0.4564 -0.3959 0.055 Uiso 1 1 calc R U
C33 C -0.6958(10) 0.5722(10) -0.2270(11) 0.044(2) Uani 1 1 d . .
H33A H -0.7697 0.5379 -0.1916 0.053 Uiso 1 1 calc R U
C34 C -0.5915(13) 0.6744(10) -0.1541(10) 0.044(3) Uani 1 1 d . .
H34A H -0.5934 0.7064 -0.0700 0.053 Uiso 1 1 calc R U
C35 C -0.4862(10) 0.7266(8) -0.2092(11) 0.047(3) Uani 1 1 d . .
H35A H -0.4200 0.7979 -0.1632 0.057 Uiso 1 1 calc R U
C36 C -0.4785(12) 0.6730(11) -0.3338(12) 0.045(3) Uani 1 1 d . .
H36A H -0.4054 0.7065 -0.3706 0.054 Uiso 1 1 calc R U
C41 C -0.3199(14) 0.1825(12) 0.1451(11) 0.070(4) Uani 1 1 d . .
C42 C -0.2765(14) -0.3504(10) 0.2930(11) 0.060(3) Uani 1 1 d . .
C43 C 0.1918(14) -0.4275(8) 0.1646(9) 0.055(3) Uani 1 1 d . .
C44 C 0.2206(13) 0.2638(9) 0.2881(9) 0.046(2) Uani 1 1 d . .
Li1 Li -0.0408(14) -0.0719(13) 0.2520(13) 0.030(3) Uani 1 1 d . .
Li2 Li 0.4509(14) -0.0871(12) 0.2232(12) 0.029(2) Uani 1 1 d . .
O1 O -0.1667(8) -0.0154(10) 0.1322(9) 0.086(3) Uani 1 1 d . .
O2 O -0.4365(7) -0.0457(6) 0.1046(6) 0.0437(14) Uani 1 1 d . .
O3 O -0.3151(8) 0.0070(7) -0.0472(5) 0.0481(15) Uani 1 1 d . .
O4 O -0.1527(7) -0.1211(7) 0.3653(6) 0.0434(15) Uani 1 1 d . .
O5 O -0.4223(7) -0.1476(8) 0.3410(6) 0.0484(17) Uani 1 1 d . .
O6 O -0.2699(7) -0.2014(7) 0.5073(5) 0.0473(15) Uani 1 1 d . .
O7 O 0.0592(9) -0.2196(7) 0.1862(8) 0.064(2) Uani 1 1 d . .
O8 O 0.0963(8) -0.3403(7) -0.0139(6) 0.0514(16) Uani 1 1 d . .
O9 O 0.3034(6) -0.2221(6) 0.1305(6) 0.0453(15) Uani 1 1 d . .
O10 O 0.1007(7) 0.0685(6) 0.3364(7) 0.0511(16) Uani 1 1 d . .
O11 O 0.3568(9) 0.0619(7) 0.2996(8) 0.059(2) Uani 1 1 d . .
O12 O 0.2956(8) 0.1995(6) 0.4835(5) 0.0510(16) Uani 1 1 d . .
F1 F -0.2038(9) 0.2525(7) 0.1318(8) 0.096(3) Uani 1 1 d . .
F2 F -0.3222(14) 0.2042(11) 0.2613(7) 0.150(5) Uani 1 1 d . .
F3 F -0.4450(11) 0.2240(8) 0.0928(11) 0.114(3) Uani 1 1 d . .
F4 F -0.1494(10) -0.4001(7) 0.3263(9) 0.093(3) Uani 1 1 d . .
F5 F -0.2862(12) -0.3515(9) 0.1793(7) 0.109(3) Uani 1 1 d . .
F6 F -0.3867(11) -0.4254(7) 0.3062(10) 0.109(3) Uani 1 1 d . .
F7 F 0.2902(10) -0.4963(7) 0.1078(8) 0.090(3) Uani 1 1 d . .
F8 F 0.0673(10) -0.5024(6) 0.1452(7) 0.082(2) Uani 1 1 d . .
F9 F 0.2471(11) -0.3974(7) 0.2815(6) 0.098(3) Uani 1 1 d . .
F10 F 0.1753(12) 0.2213(8) 0.1713(6) 0.097(3) Uani 1 1 d . .
F11 F 0.3473(8) 0.3351(6) 0.3055(7) 0.068(2) Uani 1 1 d . .
F12 F 0.1230(8) 0.3410(6) 0.3354(7) 0.075(2) Uani 1 1 d . .
S1 S -0.30775(19) 0.0140(2) 0.07741(17) 0.0324(4) Uani 1 1 d . .
S2 S -0.28122(18) -0.18815(18) 0.38625(16) 0.0279(3) Uani 1 1 d . .
S3 S 0.15791(19) -0.28686(16) 0.10973(17) 0.0280(3) Uani 1 1 d . .
S4 S 0.24654(19) 0.13318(16) 0.35939(17) 0.0279(3) 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C13 Re1 C11 68.0(4) . .
C13 Re1 C14 36.5(4) . .
C11 Re1 C14 79.3(4) . .
C13 Re1 C2 111.5(4) . .
C11 Re1 C2 112.1(4) . .
C14 Re1 C2 141.4(4) . .
C13 Re1 C15 66.3(4) . .
C11 Re1 C15 66.3(4) . .
C14 Re1 C15 37.0(4) . .
C2 Re1 C15 177.5(3) . .
C13 Re1 C16 79.0(3) . .
C11 Re1 C16 36.4(4) . .
C14 Re1 C16 66.9(3) . .
C2 Re1 C16 142.5(4) . .
C15 Re1 C16 37.0(4) . .
C13 Re1 C12 37.2(4) . .
C11 Re1 C12 37.9(4) . .
C14 Re1 C12 66.1(4) . .
C2 Re1 C12 99.6(3) . .
C15 Re1 C12 78.0(4) . .
C16 Re1 C12 66.4(4) . .
C13 Re1 C5 142.9(4) . .
C11 Re1 C5 143.6(4) . .
C14 Re1 C5 115.1(4) . .
C2 Re1 C5 78.2(3) . .
C15 Re1 C5 104.1(3) . .
C16 Re1 C5 115.8(3) . .
C12 Re1 C5 177.7(4) . .
C13 Re1 C3 100.2(4) . .
C11 Re1 C3 141.7(5) . .
C14 Re1 C3 113.5(4) . .
C2 Re1 C3 36.2(4) . .
C15 Re1 C3 144.2(4) . .
C16 Re1 C3 178.1(5) . .
C12 Re1 C3 111.9(4) . .
C5 Re1 C3 65.9(3) . .
C13 Re1 C4 113.6(4) . .
C11 Re1 C4 177.8(5) . .
C14 Re1 C4 102.9(4) . .
C2 Re1 C4 66.0(4) . .
C15 Re1 C4 115.6(4) . .
C16 Re1 C4 144.8(4) . .
C12 Re1 C4 142.7(4) . .
C5 Re1 C4 35.7(4) . .
C3 Re1 C4 37.1(4) . .
C13 Re1 C6 177.5(4) . .
C11 Re1 C6 113.2(4) . .
C14 Re1 C6 145.4(4) . .
C2 Re1 C6 66.1(3) . .
C15 Re1 C6 116.2(3) . .
C16 Re1 C6 103.2(3) . .
C12 Re1 C6 142.7(4) . .
C5 Re1 C6 37.0(3) . .
C3 Re1 C6 77.5(3) . .
C4 Re1 C6 65.2(3) . .
C13 Re1 C1 141.3(4) . .
C11 Re1 C1 100.6(4) . .
C14 Re1 C1 177.7(4) . .
C2 Re1 C1 36.5(3) . .
C15 Re1 C1 145.0(4) . .
C16 Re1 C1 114.4(3) . .
C12 Re1 C1 112.4(4) . .
C5 Re1 C1 66.3(3) . .
C3 Re1 C1 65.2(4) . .
C4 Re1 C1 77.2(3) . .
C6 Re1 C1 36.7(3) . .
C22 Re2 C34 148.9(4) . .
C22 Re2 C31 108.4(4) . .
C34 Re2 C31 79.1(4) . .
C22 Re2 C33 116.7(3) . .
C34 Re2 C33 37.6(4) . .
C31 Re2 C33 65.9(4) . .
C22 Re2 C36 136.2(4) . .
C34 Re2 C36 67.0(4) . .
C31 Re2 C36 37.0(4) . .
C33 Re2 C36 78.3(3) . .
C22 Re2 C32 101.2(3) . .
C34 Re2 C32 66.4(4) . .
C31 Re2 C32 36.6(4) . .
C33 Re2 C32 36.0(4) . .
C36 Re2 C32 66.0(4) . .
C22 Re2 C25 78.7(3) . .
C34 Re2 C25 111.3(4) . .
C31 Re2 C25 148.1(4) . .
C33 Re2 C25 139.9(4) . .
C36 Re2 C25 117.5(4) . .
C32 Re2 C25 175.2(4) . .
C22 Re2 C35 173.1(4) . .
C34 Re2 C35 36.8(4) . .
C31 Re2 C35 66.6(4) . .
C33 Re2 C35 66.3(4) . .
C36 Re2 C35 37.1(4) . .
C32 Re2 C35 77.7(3) . .
C25 Re2 C35 103.0(3) . .
C22 Re2 C23 36.5(3) . .
C34 Re2 C23 118.8(4) . .
C31 Re2 C23 136.9(4) . .
C33 Re2 C23 103.3(3) . .
C36 Re2 C23 172.5(5) . .
C32 Re2 C23 111.0(3) . .
C25 Re2 C23 66.0(3) . .
C35 Re2 C23 150.2(4) . .
C22 Re2 C24 66.2(4) . .
C34 Re2 C24 103.9(4) . .
C31 Re2 C24 173.9(5) . .
C33 Re2 C24 113.2(4) . .
C36 Re2 C24 149.1(5) . .
C32 Re2 C24 139.7(4) . .
C25 Re2 C24 35.8(4) . .
C35 Re2 C24 119.0(4) . .
C23 Re2 C24 37.0(4) . .
C22 Re2 C21 36.9(3) . .
C34 Re2 C21 174.1(4) . .
C31 Re2 C21 99.8(4) . .
C33 Re2 C21 147.1(4) . .
C36 Re2 C21 108.7(3) . .
C32 Re2 C21 116.1(3) . .
C25 Re2 C21 66.7(3) . .
C35 Re2 C21 137.5(3) . .
C23 Re2 C21 65.9(3) . .
C24 Re2 C21 77.7(4) . .
C22 Re2 C26 66.4(3) . .
C34 Re2 C26 138.5(4) . .
C31 Re2 C26 116.1(4) . .
C33 Re2 C26 175.9(4) . .
C36 Re2 C26 101.2(3) . .
C32 Re2 C26 147.4(4) . .
C25 Re2 C26 36.9(3) . .
C35 Re2 C26 110.9(3) . .
C23 Re2 C26 77.7(3) . .
C24 Re2 C26 65.2(4) . .
C21 Re2 C26 37.0(3) . .
C2 C1 C6 118.4(8) . .
C2 C1 C10 123.4(8) . .
C6 C1 C10 118.1(8) . .
C2 C1 Re1 68.8(5) . .
C6 C1 Re1 71.1(5) . .
C10 C1 Re1 128.6(5) . .
C3 C2 C1 121.4(8) . .
C3 C2 Re1 72.4(5) . .
C1 C2 Re1 74.7(4) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
Re1 C2 H2A 125.4 . .
C2 C3 C4 120.1(9) . .
C2 C3 Re1 71.5(5) . .
C4 C3 Re1 72.1(5) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
Re1 C3 H3A 128.8 . .
C5 C4 C3 119.9(10) . .
C5 C4 Re1 71.2(5) . .
C3 C4 Re1 70.8(6) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
Re1 C4 H4A 130.6 . .
C4 C5 C6 121.0(8) . .
C4 C5 Re1 73.1(6) . .
C6 C5 Re1 73.6(4) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
Re1 C5 H5A 125.7 . .
C7 C6 C5 122.9(8) . .
C7 C6 C1 118.2(8) . .
C5 C6 C1 118.8(8) . .
C7 C6 Re1 128.1(5) . .
C5 C6 Re1 69.4(4) . .
C1 C6 Re1 72.3(5) . .
C8 C7 C6 121.1(8) . .
C8 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
C7 C8 C9 121.1(8) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C10 C9 C8 120.8(8) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C1 120.8(8) . .
C9 C10 H10A 119.6 . .
C1 C10 H10A 119.6 . .
C16 C11 C12 119.3(11) . .
C16 C11 Re1 72.4(6) . .
C12 C11 Re1 71.7(6) . .
C16 C11 H11A 120.4 . .
C12 C11 H11A 120.4 . .
Re1 C11 H11A 127.5 . .
C13 C12 C11 119.6(10) . .
C13 C12 Re1 70.5(5) . .
C11 C12 Re1 70.4(6) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
Re1 C12 H12A 131.8 . .
C14 C13 C12 120.2(9) . .
C14 C13 Re1 72.2(5) . .
C12 C13 Re1 72.4(5) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
Re1 C13 H13A 127.6 . .
C13 C14 C15 120.2(9) . .
C13 C14 Re1 71.3(6) . .
C15 C14 Re1 71.9(5) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
Re1 C14 H14A 129.3 . .
C14 C15 C16 120.4(9) . .
C14 C15 Re1 71.1(5) . .
C16 C15 Re1 71.6(5) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
Re1 C15 H15A 130.0 . .
C11 C16 C15 120.2(9) . .
C11 C16 Re1 71.2(6) . .
C15 C16 Re1 71.4(5) . .
C11 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
Re1 C16 H16A 130.1 . .
C22 C21 C30 121.8(7) . .
C22 C21 C26 118.7(8) . .
C30 C21 C26 119.5(7) . .
C22 C21 Re2 69.1(4) . .
C30 C21 Re2 128.5(5) . .
C26 C21 Re2 72.2(5) . .
C23 C22 C21 121.2(7) . .
C23 C22 Re2 72.8(5) . .
C21 C22 Re2 74.0(5) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
Re2 C22 H22A 125.6 . .
C22 C23 C24 119.7(8) . .
C22 C23 Re2 70.7(5) . .
C24 C23 Re2 71.9(6) . .
C22 C23 H23A 120.2 . .
C24 C23 H23A 120.2 . .
Re2 C23 H23A 129.7 . .
C25 C24 C23 120.7(10) . .
C25 C24 Re2 71.6(6) . .
C23 C24 Re2 71.1(6) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
Re2 C24 H24A 130.2 . .
C24 C25 C26 120.7(8) . .
C24 C25 Re2 72.5(6) . .
C26 C25 Re2 73.6(4) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
Re2 C25 H25A 126.1 . .
C27 C26 C25 123.2(7) . .
C27 C26 C21 117.8(8) . .
C25 C26 C21 118.8(7) . .
C27 C26 Re2 128.4(5) . .
C25 C26 Re2 69.5(5) . .
C21 C26 Re2 70.9(4) . .
C28 C27 C26 121.0(8) . .
C28 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
C27 C28 C29 121.0(8) . .
C27 C28 H28A 119.5 . .
C29 C28 H28A 119.5 . .
C30 C29 C28 121.3(8) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C21 119.4(7) . .
C29 C30 H30A 120.3 . .
C21 C30 H30A 120.3 . .
C32 C31 C36 120.0(10) . .
C32 C31 Re2 72.5(6) . .
C36 C31 Re2 72.1(6) . .
C32 C31 H31A 120.0 . .
C36 C31 H31A 120.0 . .
Re2 C31 H31A 127.4 . .
C33 C32 C31 121.0(9) . .
C33 C32 Re2 71.5(5) . .
C31 C32 Re2 70.9(6) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
Re2 C32 H32A 130.9 . .
C32 C33 C34 120.5(9) . .
C32 C33 Re2 72.5(5) . .
C34 C33 Re2 70.9(5) . .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.7 . .
Re2 C33 H33A 129.3 . .
C35 C34 C33 118.8(10) . .
C35 C34 Re2 72.6(5) . .
C33 C34 Re2 71.5(6) . .
C35 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
Re2 C34 H34A 127.2 . .
C34 C35 C36 120.2(9) . .
C34 C35 Re2 70.6(5) . .
C36 C35 Re2 71.0(5) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
Re2 C35 H35A 131.2 . .
C31 C36 C35 119.4(9) . .
C31 C36 Re2 70.9(6) . .
C35 C36 Re2 71.9(5) . .
C31 C36 H36A 120.3 . .
C35 C36 H36A 120.3 . .
Re2 C36 H36A 129.2 . .
F2 C41 F1 107.5(10) . .
F2 C41 F3 108.8(12) . .
F1 C41 F3 107.8(12) . .
F2 C41 S1 110.7(11) . .
F1 C41 S1 111.5(9) . .
F3 C41 S1 110.3(8) . .
F5 C42 F6 109.5(11) . .
F5 C42 F4 108.5(11) . .
F6 C42 F4 107.1(10) . .
F5 C42 S2 110.7(8) . .
F6 C42 S2 110.6(9) . .
F4 C42 S2 110.4(8) . .
F7 C43 F9 106.6(10) . .
F7 C43 F8 107.5(8) . .
F9 C43 F8 108.7(9) . .
F7 C43 S3 110.5(7) . .
F9 C43 S3 112.3(6) . .
F8 C43 S3 111.0(8) . .
F10 C44 F12 108.7(9) . .
F10 C44 F11 108.0(10) . .
F12 C44 F11 106.5(8) . .
F10 C44 S4 111.7(7) . .
F12 C44 S4 111.1(7) . .
F11 C44 S4 110.6(7) . .
O1 Li1 O7 113.0(8) . .
O1 Li1 O10 106.9(7) . .
O7 Li1 O10 110.3(7) . .
O1 Li1 O4 111.7(7) . .
O7 Li1 O4 105.3(7) . .
O10 Li1 O4 109.6(8) . .
O5 Li2 O11 110.6(7) 1_655 .
O5 Li2 O9 109.8(7) 1_655 .
O11 Li2 O9 110.7(7) . .
O5 Li2 O2 111.0(7) 1_655 1_655
O11 Li2 O2 109.5(6) . 1_655
O9 Li2 O2 105.1(7) . 1_655
S1 O1 Li1 153.0(7) . .
S1 O2 Li2 150.1(6) . 1_455
S2 O4 Li1 149.0(7) . .
S2 O5 Li2 151.4(6) . 1_455
S3 O7 Li1 152.7(6) . .
S3 O9 Li2 151.0(6) . .
S4 O10 Li1 151.6(6) . .
S4 O11 Li2 157.2(6) . .
O3 S1 O1 113.3(5) . .
O3 S1 O2 113.7(4) . .
O1 S1 O2 116.2(4) . .
O3 S1 C41 103.2(5) . .
O1 S1 C41 104.9(6) . .
O2 S1 C41 103.7(5) . .
O5 S2 O6 114.0(4) . .
O5 S2 O4 114.9(4) . .
O6 S2 O4 113.8(4) . .
O5 S2 C42 104.2(5) . .
O6 S2 C42 104.6(5) . .
O4 S2 C42 103.6(5) . .
O8 S3 O9 114.9(4) . .
O8 S3 O7 116.5(5) . .
O9 S3 O7 113.5(5) . .
O8 S3 C43 102.9(4) . .
O9 S3 C43 103.6(5) . .
O7 S3 C43 103.1(5) . .
O12 S4 O11 115.1(5) . .
O12 S4 O10 113.8(4) . .
O11 S4 O10 115.6(5) . .
O12 S4 C44 102.5(4) . .
O11 S4 C44 103.5(4) . .
O10 S4 C44 104.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C13 2.206(8) .
Re1 C11 2.214(11) .
Re1 C14 2.218(9) .
Re1 C2 2.226(7) .
Re1 C15 2.227(9) .
Re1 C16 2.230(8) .
Re1 C12 2.231(9) .
Re1 C5 2.232(7) .
Re1 C3 2.238(9) .
Re1 C4 2.255(10) .
Re1 C6 2.288(7) .
Re1 C1 2.304(9) .
Re2 C22 2.215(7) .
Re2 C34 2.215(10) .
Re2 C31 2.216(10) .
Re2 C33 2.224(8) .
Re2 C36 2.231(9) .
Re2 C32 2.237(8) .
Re2 C25 2.242(8) .
Re2 C35 2.242(8) .
Re2 C23 2.243(8) .
Re2 C24 2.253(11) .
Re2 C21 2.278(8) .
Re2 C26 2.295(8) .
C1 C2 1.420(12) .
C1 C6 1.445(11) .
C1 C10 1.445(12) .
C2 C3 1.386(15) .
C2 H2A 0.9500 .
C3 C4 1.431(16) .
C3 H3A 0.9500 .
C4 C5 1.377(15) .
C4 H4A 0.9500 .
C5 C6 1.437(12) .
C5 H5A 0.9500 .
C6 C7 1.431(11) .
C7 C8 1.350(12) .
C7 H7A 0.9500 .
C8 C9 1.416(13) .
C8 H8A 0.9500 .
C9 C10 1.348(12) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C16 1.388(17) .
C11 C12 1.443(16) .
C11 H11A 0.9500 .
C12 C13 1.414(17) .
C12 H12A 0.9500 .
C13 C14 1.386(17) .
C13 H13A 0.9500 .
C14 C15 1.411(14) .
C14 H14A 0.9500 .
C15 C16 1.414(15) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C21 C22 1.423(10) .
C21 C30 1.429(11) .
C21 C26 1.449(10) .
C22 C23 1.397(13) .
C22 H22A 0.9500 .
C23 C24 1.427(15) .
C23 H23A 0.9500 .
C24 C25 1.383(14) .
C24 H24A 0.9500 .
C25 C26 1.436(12) .
C25 H25A 0.9500 .
C26 C27 1.430(10) .
C27 C28 1.345(12) .
C27 H27A 0.9500 .
C28 C29 1.421(13) .
C28 H28A 0.9500 .
C29 C30 1.363(11) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.397(16) .
C31 C36 1.412(17) .
C31 H31A 0.9500 .
C32 C33 1.378(16) .
C32 H32A 0.9500 .
C33 C34 1.430(16) .
C33 H33A 0.9500 .
C34 C35 1.406(15) .
C34 H34A 0.9500 .
C35 C36 1.423(17) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C41 F2 1.309(14) .
C41 F1 1.330(12) .
C41 F3 1.349(16) .
C41 S1 1.799(13) .
C42 F5 1.304(14) .
C42 F6 1.320(13) .
C42 F4 1.333(15) .
C42 S2 1.810(11) .
C43 F7 1.321(14) .
C43 F9 1.324(11) .
C43 F8 1.327(13) .
C43 S3 1.806(9) .
C44 F10 1.309(12) .
C44 F12 1.317(12) .
C44 F11 1.325(12) .
C44 S4 1.811(9) .
Li1 O1 1.898(15) .
Li1 O7 1.899(14) .
Li1 O10 1.911(15) .
Li1 O4 1.940(13) .
Li2 O5 1.909(13) 1_655
Li2 O11 1.916(14) .
Li2 O9 1.928(14) .
Li2 O2 1.961(13) 1_655
O1 S1 1.423(7) .
O2 S1 1.432(6) .
O2 Li2 1.961(13) 1_455
O3 S1 1.418(6) .
O4 S2 1.439(6) .
O5 S2 1.434(6) .
O5 Li2 1.909(13) 1_455
O6 S2 1.435(6) .
O7 S3 1.435(7) .
O8 S3 1.419(7) .
O9 S3 1.434(6) .
O10 S4 1.434(6) .
O11 S4 1.432(7) .
O12 S4 1.428(6) .
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
C6 C1 C2 C3 -4.9(11) .
C10 C1 C2 C3 179.3(8) .
Re1 C1 C2 C3 -57.7(7) .
C6 C1 C2 Re1 52.7(6) .
C10 C1 C2 Re1 -123.0(7) .
C1 C2 C3 C4 3.5(12) .
Re1 C2 C3 C4 -55.3(8) .
C1 C2 C3 Re1 58.8(7) .
C2 C3 C4 C5 1.4(14) .
Re1 C3 C4 C5 -53.5(8) .
C2 C3 C4 Re1 55.0(7) .
C3 C4 C5 C6 -4.8(13) .
Re1 C4 C5 C6 -58.1(7) .
C3 C4 C5 Re1 53.3(8) .
C4 C5 C6 C7 -179.4(8) .
Re1 C5 C6 C7 122.8(7) .
C4 C5 C6 C1 3.2(11) .
Re1 C5 C6 C1 -54.6(6) .
C4 C5 C6 Re1 57.9(7) .
C2 C1 C6 C7 -175.9(7) .
C10 C1 C6 C7 0.1(10) .
Re1 C1 C6 C7 -124.3(6) .
C2 C1 C6 C5 1.6(10) .
C10 C1 C6 C5 177.6(7) .
Re1 C1 C6 C5 53.3(6) .
C2 C1 C6 Re1 -51.7(6) .
C10 C1 C6 Re1 124.3(7) .
C5 C6 C7 C8 -178.0(7) .
C1 C6 C7 C8 -0.6(10) .
Re1 C6 C7 C8 -89.5(9) .
C6 C7 C8 C9 0.3(11) .
C7 C8 C9 C10 0.7(12) .
C8 C9 C10 C1 -1.2(11) .
C2 C1 C10 C9 176.6(7) .
C6 C1 C10 C9 0.8(11) .
Re1 C1 C10 C9 88.3(9) .
C16 C11 C12 C13 -4.3(14) .
Re1 C11 C12 C13 52.4(8) .
C16 C11 C12 Re1 -56.6(9) .
C11 C12 C13 C14 3.9(14) .
Re1 C12 C13 C14 56.2(8) .
C11 C12 C13 Re1 -52.3(8) .
C12 C13 C14 C15 -1.5(14) .
Re1 C13 C14 C15 54.8(8) .
C12 C13 C14 Re1 -56.3(8) .
C13 C14 C15 C16 -0.5(14) .
Re1 C14 C15 C16 54.0(8) .
C13 C14 C15 Re1 -54.5(8) .
C12 C11 C16 C15 2.3(15) .
Re1 C11 C16 C15 -54.0(8) .
C12 C11 C16 Re1 56.3(8) .
C14 C15 C16 C11 0.0(14) .
Re1 C15 C16 C11 53.8(8) .
C14 C15 C16 Re1 -53.8(8) .
C30 C21 C22 C23 179.1(7) .
C26 C21 C22 C23 -3.3(11) .
Re2 C21 C22 C23 -57.7(7) .
C30 C21 C22 Re2 -123.2(7) .
C26 C21 C22 Re2 54.4(7) .
C21 C22 C23 C24 3.7(13) .
Re2 C22 C23 C24 -54.6(8) .
C21 C22 C23 Re2 58.3(7) .
C22 C23 C24 C25 0.2(15) .
Re2 C23 C24 C25 -53.8(9) .
C22 C23 C24 Re2 54.0(8) .
C23 C24 C25 C26 -4.4(15) .
Re2 C24 C25 C26 -57.9(7) .
C23 C24 C25 Re2 53.5(9) .
C24 C25 C26 C27 -179.4(8) .
Re2 C25 C26 C27 123.2(7) .
C24 C25 C26 C21 4.6(12) .
Re2 C25 C26 C21 -52.8(7) .
C24 C25 C26 Re2 57.4(8) .
C22 C21 C26 C27 -177.0(6) .
C30 C21 C26 C27 0.6(11) .
Re2 C21 C26 C27 -124.1(7) .
C22 C21 C26 C25 -0.8(11) .
C30 C21 C26 C25 176.9(7) .
Re2 C21 C26 C25 52.2(7) .
C22 C21 C26 Re2 -53.0(6) .
C30 C21 C26 Re2 124.7(7) .
C25 C26 C27 C28 -177.3(8) .
C21 C26 C27 C28 -1.2(11) .
Re2 C26 C27 C28 -88.1(9) .
C26 C27 C28 C29 1.7(12) .
C27 C28 C29 C30 -1.5(13) .
C28 C29 C30 C21 0.9(12) .
C22 C21 C30 C29 177.1(7) .
C26 C21 C30 C29 -0.5(11) .
Re2 C21 C30 C29 89.5(8) .
C36 C31 C32 C33 -3.2(14) .
Re2 C31 C32 C33 53.2(8) .
C36 C31 C32 Re2 -56.3(9) .
C31 C32 C33 C34 1.3(14) .
Re2 C32 C33 C34 54.2(8) .
C31 C32 C33 Re2 -52.9(8) .
C32 C33 C34 C35 2.1(14) .
Re2 C33 C34 C35 57.1(8) .
C32 C33 C34 Re2 -55.0(8) .
C33 C34 C35 C36 -3.7(14) .
Re2 C34 C35 C36 52.9(8) .
C33 C34 C35 Re2 -56.6(8) .
C32 C31 C36 C35 1.5(15) .
Re2 C31 C36 C35 -55.1(8) .
C32 C31 C36 Re2 56.6(8) .
C34 C35 C36 C31 1.9(14) .
Re2 C35 C36 C31 54.6(8) .
C34 C35 C36 Re2 -52.7(8) .
O7 Li1 O1 S1 120.0(18) .
O10 Li1 O1 S1 -118.4(18) .
O4 Li1 O1 S1 1(2) .
O1 Li1 O7 S3 59.5(19) .
O10 Li1 O7 S3 -60.1(19) .
O4 Li1 O7 S3 -178.3(14) .
Li1 O1 S1 O3 -155.8(18) .
Li1 O1 S1 O2 -21(2) .
Li1 O1 S1 C41 92(2) .
Li2 O2 S1 O3 -175.5(11) 1_455
Li2 O2 S1 O1 50.4(13) 1_455
Li2 O2 S1 C41 -64.2(13) 1_455
F2 C41 S1 O3 176.8(9) .
F1 C41 S1 O3 -63.5(10) .
F3 C41 S1 O3 56.3(9) .
F2 C41 S1 O1 -64.3(10) .
F1 C41 S1 O1 55.4(11) .
F3 C41 S1 O1 175.2(8) .
F2 C41 S1 O2 58.0(10) .
F1 C41 S1 O2 177.7(9) .
F3 C41 S1 O2 -62.5(9) .
Li2 O5 S2 O6 169.6(13) 1_455
Li2 O5 S2 O4 35.7(16) 1_455
Li2 O5 S2 C42 -77.0(15) 1_455
Li1 O4 S2 O5 -58.6(13) .
Li1 O4 S2 O6 167.5(11) .
Li1 O4 S2 C42 54.5(13) .
F5 C42 S2 O5 60.0(10) .
F6 C42 S2 O5 -61.6(10) .
F4 C42 S2 O5 -179.8(8) .
F5 C42 S2 O6 180.0(9) .
F6 C42 S2 O6 58.4(10) .
F4 C42 S2 O6 -59.9(9) .
F5 C42 S2 O4 -60.6(10) .
F6 C42 S2 O4 177.9(9) .
F4 C42 S2 O4 59.6(9) .
Li2 O9 S3 O8 146.3(11) .
Li2 O9 S3 O7 8.8(13) .
Li2 O9 S3 C43 -102.3(12) .
Li1 O7 S3 O8 -82.4(17) .
Li1 O7 S3 O9 54.4(18) .
Li1 O7 S3 C43 165.7(16) .
F7 C43 S3 O8 62.6(8) .
F9 C43 S3 O8 -178.4(9) .
F8 C43 S3 O8 -56.5(8) .
F7 C43 S3 O9 -57.3(8) .
F9 C43 S3 O9 61.6(10) .
F8 C43 S3 O9 -176.4(7) .
F7 C43 S3 O7 -175.8(7) .
F9 C43 S3 O7 -56.9(10) .
F8 C43 S3 O7 65.1(8) .
Li2 O11 S4 O12 110.5(18) .
Li2 O11 S4 O10 -25(2) .
Li2 O11 S4 C44 -138.4(18) .
Li1 O10 S4 O12 -144.5(13) .
Li1 O10 S4 O11 -7.9(15) .
Li1 O10 S4 C44 104.8(13) .
F10 C44 S4 O12 179.7(8) .
F12 C44 S4 O12 -58.7(9) .
F11 C44 S4 O12 59.4(8) .
F10 C44 S4 O11 59.7(10) .
F12 C44 S4 O11 -178.7(8) .
F11 C44 S4 O11 -60.7(8) .
F10 C44 S4 O10 -61.5(9) .
F12 C44 S4 O10 60.1(9) .
F11 C44 S4 O10 178.1(7) .
