#------------------------------------------------------------------------------
#$Date: 2017-07-19 06:37:55 +0300 (Wed, 19 Jul 2017) $
#$Revision: 198800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043695.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_7043695
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            'C33 H54 F9 Li2 N6 O11 Re S3'
_chemical_formula_weight         1178.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                117.46(2)
_cell_angle_beta                 102.485(19)
_cell_angle_gamma                93.314(16)
_cell_formula_units_Z            2
_cell_length_a                   10.191(2)
_cell_length_b                   17.740(3)
_cell_length_c                   17.909(4)
_cell_measurement_reflns_used    15480
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.1330
_cell_measurement_theta_min      2.6060
_cell_volume                     2758.3(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         16824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0419
_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)+(0.0507P)²+1.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13188
_reflns_number_total             16824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02072d2.cif
_cod_data_source_block           GIM040716
_cod_original_cell_volume        2758.0(11)
_cod_database_code               7043695
_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   0.358
_shelx_estimated_absorpt_t_max   0.659
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re -0.00114(2) 0.13042(2) -0.21004(2) 0.04951(6) Uani 1 1 d . .
C1 C -0.1196(4) 0.0125(2) -0.2965(2) 0.0494(8) Uani 1 1 d . .
C2 C -0.0792(3) 0.19019(19) -0.2794(2) 0.0437(7) Uani 1 1 d . .
C3 C 0.1410(5) 0.0934(2) -0.2781(3) 0.0581(9) Uani 1 1 d . .
C4 C 0.1213(4) 0.2459(2) -0.1176(2) 0.0494(8) Uani 1 1 d . .
C5 C 0.0830(4) 0.0798(2) -0.1346(2) 0.0548(9) Uani 1 1 d . .
C6 C -0.1467(4) 0.1682(2) -0.1447(2) 0.0539(9) Uani 1 1 d . .
C7 C -0.2289(4) -0.1487(2) -0.3861(3) 0.0612(10) Uani 1 1 d . .
C8 C -0.1308(8) -0.1924(4) -0.4363(7) 0.161(4) Uani 1 1 d . .
H8A H -0.1219 -0.1702 -0.4762 0.241 Uiso 1 1 calc R U
H8B H -0.1650 -0.2549 -0.4700 0.241 Uiso 1 1 calc R U
H8C H -0.0413 -0.1809 -0.3954 0.241 Uiso 1 1 calc R U
C9 C -0.3651(6) -0.1709(4) -0.4499(4) 0.109(2) Uani 1 1 d . .
H9A H -0.3946 -0.2338 -0.4827 0.163 Uiso 1 1 calc R U
H9B H -0.3584 -0.1492 -0.4905 0.163 Uiso 1 1 calc R U
H9C H -0.4318 -0.1444 -0.4183 0.163 Uiso 1 1 calc R U
C10 C -0.2419(13) -0.1715(5) -0.3174(5) 0.191(5) Uani 1 1 d . .
H10A H -0.1507 -0.1660 -0.2814 0.286 Uiso 1 1 calc R U
H10B H -0.2906 -0.2312 -0.3452 0.286 Uiso 1 1 calc R U
H10C H -0.2930 -0.1324 -0.2803 0.286 Uiso 1 1 calc R U
C11 C -0.1702(3) 0.2941(2) -0.3339(2) 0.0464(7) Uani 1 1 d . .
C12 C -0.3239(5) 0.2735(5) -0.3607(6) 0.117(3) Uani 1 1 d . .
H12A H -0.3606 0.3167 -0.3747 0.176 Uiso 1 1 calc R U
H12B H -0.3558 0.2743 -0.3126 0.176 Uiso 1 1 calc R U
H12C H -0.3553 0.2161 -0.4124 0.176 Uiso 1 1 calc R U
C13 C -0.1124(7) 0.3809(3) -0.2533(3) 0.0831(15) Uani 1 1 d . .
H13A H -0.1469 0.3835 -0.2053 0.125 Uiso 1 1 calc R U
H13B H -0.1404 0.4267 -0.2659 0.125 Uiso 1 1 calc R U
H13C H -0.0124 0.3888 -0.2365 0.125 Uiso 1 1 calc R U
C14 C -0.1148(5) 0.2901(3) -0.4076(3) 0.0678(11) Uani 1 1 d . .
H14C H -0.0150 0.3067 -0.3869 0.102 Uiso 1 1 calc R U
H14B H -0.1533 0.3299 -0.4264 0.102 Uiso 1 1 calc R U
H14A H -0.1403 0.2311 -0.4569 0.102 Uiso 1 1 calc R U
C15 C 0.2892(6) 0.0181(3) -0.3802(3) 0.0839(15) Uani 1 1 d . .
C16 C 0.3159(8) -0.0563(4) -0.3639(5) 0.121(2) Uani 1 1 d . .
H16A H 0.3495 -0.0986 -0.4109 0.181 Uiso 1 1 calc R U
H16B H 0.2309 -0.0838 -0.3625 0.181 Uiso 1 1 calc R U
H16C H 0.3846 -0.0350 -0.3076 0.181 Uiso 1 1 calc R U
C17 C 0.1982(9) -0.0156(5) -0.4720(4) 0.133(3) Uani 1 1 d . .
H17A H 0.1088 -0.0444 -0.4775 0.199 Uiso 1 1 calc R U
H17B H 0.2404 -0.0570 -0.5142 0.199 Uiso 1 1 calc R U
H17C H 0.1864 0.0327 -0.4838 0.199 Uiso 1 1 calc R U
C18 C 0.4202(9) 0.0742(6) -0.3656(6) 0.150(3) Uani 1 1 d . .
H18A H 0.4631 0.0426 -0.4123 0.225 Uiso 1 1 calc R U
H18B H 0.4828 0.0889 -0.3090 0.225 Uiso 1 1 calc R U
H18C H 0.3994 0.1273 -0.3660 0.225 Uiso 1 1 calc R U
C19 C 0.2567(4) 0.3882(2) 0.0158(2) 0.0610(10) Uani 1 1 d . .
C20 C 0.3281(6) 0.3600(4) 0.0803(3) 0.105(2) Uani 1 1 d . .
H20A H 0.2601 0.3264 0.0897 0.157 Uiso 1 1 calc R U
H20B H 0.3758 0.4111 0.1360 0.157 Uiso 1 1 calc R U
H20C H 0.3942 0.3243 0.0565 0.157 Uiso 1 1 calc R U
C21 C 0.1549(9) 0.4411(4) 0.0493(6) 0.161(4) Uani 1 1 d . .
H21A H 0.2003 0.4919 0.1059 0.242 Uiso 1 1 calc R U
H21B H 0.0849 0.4067 0.0566 0.242 Uiso 1 1 calc R U
H21C H 0.1118 0.4597 0.0076 0.242 Uiso 1 1 calc R U
C22 C 0.3617(5) 0.4360(4) -0.0041(3) 0.0811(14) Uani 1 1 d . .
H22C H 0.3144 0.4574 -0.0421 0.122 Uiso 1 1 calc R U
H22B H 0.4196 0.3964 -0.0337 0.122 Uiso 1 1 calc R U
H22A H 0.4187 0.4847 0.0507 0.122 Uiso 1 1 calc R U
C23 C 0.2275(6) 0.0213(4) -0.0447(4) 0.0914(16) Uani 1 1 d . .
C24 C 0.1462(14) -0.0635(9) -0.0604(12) 0.289(10) Uani 1 1 d . .
H24A H 0.1961 -0.0814 -0.0197 0.434 Uiso 1 1 calc R U
H24B H 0.1347 -0.1088 -0.1207 0.434 Uiso 1 1 calc R U
H24C H 0.0562 -0.0540 -0.0506 0.434 Uiso 1 1 calc R U
C25 C 0.3301(10) -0.0118(8) -0.0931(7) 0.191(5) Uani 1 1 d . .
H25A H 0.2840 -0.0475 -0.1557 0.287 Uiso 1 1 calc R U
H25B H 0.3799 -0.0468 -0.0717 0.287 Uiso 1 1 calc R U
H25C H 0.3944 0.0369 -0.0840 0.287 Uiso 1 1 calc R U
C26 C 0.2804(14) 0.0833(8) 0.0425(5) 0.254(8) Uani 1 1 d . .
H26A H 0.3298 0.0570 0.0750 0.380 Uiso 1 1 calc R U
H26B H 0.2056 0.1066 0.0672 0.380 Uiso 1 1 calc R U
H26C H 0.3433 0.1301 0.0471 0.380 Uiso 1 1 calc R U
C27 C -0.3125(5) 0.2450(3) -0.0567(3) 0.0688(11) Uani 1 1 d . .
C28 C -0.2771(9) 0.3361(5) -0.0387(7) 0.149(4) Uani 1 1 d . .
H28A H -0.1817 0.3599 -0.0038 0.223 Uiso 1 1 calc R U
H28B H -0.3370 0.3713 -0.0063 0.223 Uiso 1 1 calc R U
H28C H -0.2894 0.3368 -0.0941 0.223 Uiso 1 1 calc R U
C29 C -0.2877(12) 0.2468(8) 0.0271(5) 0.206(6) Uani 1 1 d . .
H29A H -0.3395 0.2867 0.0628 0.308 Uiso 1 1 calc R U
H29B H -0.1900 0.2661 0.0575 0.308 Uiso 1 1 calc R U
H29C H -0.3170 0.1887 0.0176 0.308 Uiso 1 1 calc R U
C30 C -0.4587(8) 0.2103(6) -0.1116(6) 0.162(4) Uani 1 1 d . .
H30A H -0.4701 0.2164 -0.1642 0.243 Uiso 1 1 calc R U
H30B H -0.5192 0.2428 -0.0777 0.243 Uiso 1 1 calc R U
H30C H -0.4820 0.1492 -0.1287 0.243 Uiso 1 1 calc R U
C40 C 0.1062(4) 0.3331(3) 0.2383(3) 0.0599(9) Uani 1 1 d . .
C50 C -0.3473(5) 0.2598(3) 0.2769(3) 0.0777(13) Uani 1 1 d . .
C60 C -0.3294(4) 0.6533(3) 0.2643(2) 0.0571(9) Uani 1 1 d . .
N1 N -0.1796(4) -0.05641(18) -0.3432(2) 0.0592(8) Uani 1 1 d . .
N2 N -0.1234(3) 0.22906(18) -0.31281(19) 0.0477(6) Uani 1 1 d . .
N3 N 0.2186(5) 0.0693(2) -0.3183(3) 0.0746(10) Uani 1 1 d . .
N4 N 0.1861(3) 0.31039(19) -0.06241(19) 0.0556(7) Uani 1 1 d . .
N5 N 0.1335(4) 0.0519(2) -0.0905(2) 0.0708(10) Uani 1 1 d . .
N6 N -0.2261(4) 0.1949(2) -0.1068(3) 0.0706(10) Uani 1 1 d . .
O1 O 0.0658(2) 0.47879(18) 0.34753(18) 0.0568(6) Uani 1 1 d . .
O2 O 0.2860(2) 0.47253(16) 0.31810(16) 0.0464(5) Uani 1 1 d . .
O3 O 0.2241(2) 0.40793(17) 0.40296(15) 0.0481(5) Uani 1 1 d . .
O4 O -0.4445(2) 0.39869(19) 0.3455(2) 0.0638(7) Uani 1 1 d . .
O5 O -0.3226(4) 0.3506(2) 0.4401(2) 0.0794(9) Uani 1 1 d . .
O6 O -0.2009(2) 0.40994(18) 0.3739(2) 0.0723(9) Uani 1 1 d . .
O7 O -0.2102(2) 0.5570(2) 0.3159(2) 0.0679(8) Uani 1 1 d . .
O8 O -0.3390(3) 0.4924(2) 0.16372(17) 0.0657(7) Uani 1 1 d . .
O9 O -0.4556(2) 0.5329(2) 0.27646(17) 0.0587(7) Uani 1 1 d . .
O10 O -0.4641(2) 0.58884(18) 0.47576(15) 0.0542(6) Uani 1 1 d . .
O11 O -0.0377(2) 0.59752(16) 0.49994(14) 0.0452(5) Uani 1 1 d . .
F1 F 0.0090(3) 0.28831(18) 0.24777(18) 0.0861(8) Uani 1 1 d . .
F2 F 0.0519(3) 0.3464(2) 0.17200(17) 0.0986(10) Uani 1 1 d . .
F3 F 0.2009(3) 0.28566(18) 0.21618(18) 0.0890(9) Uani 1 1 d . .
F4 F -0.4599(4) 0.2102(2) 0.2641(3) 0.1361(15) Uani 1 1 d . .
F5 F -0.3470(6) 0.2616(3) 0.2066(2) 0.1548(18) Uani 1 1 d . .
F6 F -0.2416(4) 0.2227(2) 0.2928(3) 0.1201(13) Uani 1 1 d . .
F7 F -0.3278(4) 0.7109(2) 0.34384(19) 0.1095(11) Uani 1 1 d . .
F8 F -0.4412(3) 0.6548(2) 0.21127(19) 0.0857(8) Uani 1 1 d . .
F9 F -0.2237(3) 0.6766(2) 0.2440(2) 0.0953(9) Uani 1 1 d . .
S1 S 0.17898(6) 0.43374(5) 0.33727(5) 0.03491(14) Uani 1 1 d . .
S2 S -0.32659(7) 0.36700(5) 0.36859(5) 0.03867(15) Uani 1 1 d . .
S3 S -0.33396(7) 0.54624(6) 0.25311(5) 0.03860(16) Uani 1 1 d . .
Li1 Li -0.0993(5) 0.5115(4) 0.3784(3) 0.0395(11) Uani 1 1 d . .
Li2 Li -0.5151(5) 0.5007(4) 0.3543(3) 0.0397(11) 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'
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'
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'
Li Li -0.0003 0.0001 '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_3
C5 Re1 C1 88.68(14) .
C5 Re1 C3 89.96(16) .
C1 Re1 C3 87.74(15) .
C5 Re1 C6 91.71(15) .
C1 Re1 C6 91.92(15) .
C3 Re1 C6 178.28(14) .
C5 Re1 C4 87.67(14) .
C1 Re1 C4 176.26(12) .
C3 Re1 C4 93.01(15) .
C6 Re1 C4 87.44(15) .
C5 Re1 C2 175.93(12) .
C1 Re1 C2 95.36(13) .
C3 Re1 C2 90.76(14) .
C6 Re1 C2 87.60(14) .
C4 Re1 C2 88.29(13) .
N1 C1 Re1 175.4(3) .
N2 C2 Re1 174.9(3) .
N3 C3 Re1 177.5(4) .
N4 C4 Re1 176.0(3) .
N5 C5 Re1 178.8(4) .
N6 C6 Re1 175.6(3) .
N1 C7 C10 107.8(4) .
N1 C7 C9 109.4(4) .
C10 C7 C9 109.8(6) .
N1 C7 C8 107.2(4) .
C10 C7 C8 114.6(7) .
C9 C7 C8 108.0(5) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N2 C11 C12 106.5(4) .
N2 C11 C13 107.4(3) .
C12 C11 C13 113.2(5) .
N2 C11 C14 108.8(3) .
C12 C11 C14 111.7(4) .
C13 C11 C14 109.1(3) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14C 109.5 .
C11 C14 H14B 109.5 .
H14C C14 H14B 109.5 .
C11 C14 H14A 109.5 .
H14C C14 H14A 109.5 .
H14B C14 H14A 109.5 .
N3 C15 C16 106.3(4) .
N3 C15 C17 109.2(5) .
C16 C15 C17 109.8(6) .
N3 C15 C18 108.6(5) .
C16 C15 C18 112.2(6) .
C17 C15 C18 110.7(6) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C15 C18 H18A 109.5 .
C15 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C15 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N4 C19 C21 108.3(5) .
N4 C19 C20 106.0(4) .
C21 C19 C20 110.8(5) .
N4 C19 C22 109.5(3) .
C21 C19 C22 111.7(5) .
C20 C19 C22 110.3(4) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C22 H22C 109.5 .
C19 C22 H22B 109.5 .
H22C C22 H22B 109.5 .
C19 C22 H22A 109.5 .
H22C C22 H22A 109.5 .
H22B C22 H22A 109.5 .
C26 C23 N5 111.2(6) .
C26 C23 C25 115.3(8) .
N5 C23 C25 108.8(6) .
C26 C23 C24 114.8(10) .
N5 C23 C24 104.6(6) .
C25 C23 C24 101.3(9) .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C23 C26 H26A 109.5 .
C23 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C23 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N6 C27 C29 111.0(5) .
N6 C27 C28 107.9(4) .
C29 C27 C28 107.6(7) .
N6 C27 C30 108.5(5) .
C29 C27 C30 113.8(7) .
C28 C27 C30 107.9(6) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
F3 C40 F1 108.5(4) .
F3 C40 F2 107.3(3) .
F1 C40 F2 107.9(4) .
F3 C40 S1 110.8(3) .
F1 C40 S1 111.0(3) .
F2 C40 S1 111.1(3) .
F5 C50 F4 109.6(5) .
F5 C50 F6 106.1(5) .
F4 C50 F6 108.0(5) .
F5 C50 S2 112.1(4) .
F4 C50 S2 111.3(3) .
F6 C50 S2 109.6(4) .
F9 C60 F7 109.4(4) .
F9 C60 F8 107.7(3) .
F7 C60 F8 106.4(4) .
F9 C60 S3 111.8(3) .
F7 C60 S3 111.3(3) .
F8 C60 S3 110.0(3) .
C1 N1 C7 164.1(4) .
C2 N2 C11 166.6(3) .
C3 N3 C15 164.6(5) .
C4 N4 C19 170.5(4) .
C5 N5 C23 163.7(5) .
C6 N6 C27 168.1(5) .
S1 O1 Li1 158.7(2) .
S1 O2 Li2 138.2(2) 1_655
S2 O4 Li2 144.9(3) .
S2 O6 Li1 147.9(2) .
S3 O7 Li1 148.8(3) .
S3 O9 Li2 140.1(2) .
O1 S1 O2 113.82(15) .
O1 S1 O3 114.21(14) .
O2 S1 O3 115.46(13) .
O1 S1 C40 103.18(19) .
O2 S1 C40 104.37(17) .
O3 S1 C40 103.85(18) .
O6 S2 O4 116.05(18) .
O6 S2 O5 113.9(2) .
O4 S2 O5 113.64(19) .
O6 S2 C50 103.7(2) .
O4 S2 C50 104.6(2) .
O5 S2 C50 103.0(2) .
O8 S3 O9 115.08(18) .
O8 S3 O7 115.93(19) .
O9 S3 O7 114.01(16) .
O8 S3 C60 103.92(18) .
O9 S3 C60 102.93(18) .
O7 S3 C60 102.48(19) .
O7 Li1 O11 109.0(3) .
O7 Li1 O1 117.7(3) .
O11 Li1 O1 104.2(3) .
O7 Li1 O6 112.5(3) .
O11 Li1 O6 106.1(3) .
O1 Li1 O6 106.6(3) .
O9 Li2 O10 115.4(3) .
O9 Li2 O4 109.2(3) .
O10 Li2 O4 108.7(3) .
O9 Li2 O2 108.7(3) 1_455
O10 Li2 O2 106.3(2) 1_455
O4 Li2 O2 108.4(3) 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C5 2.018(4) .
Re1 C1 2.036(4) .
Re1 C3 2.037(4) .
Re1 C6 2.040(4) .
Re1 C4 2.044(4) .
Re1 C2 2.046(3) .
C1 N1 1.147(5) .
C2 N2 1.155(4) .
C3 N3 1.153(5) .
C4 N4 1.144(4) .
C5 N5 1.161(5) .
C6 N6 1.151(5) .
C7 N1 1.450(4) .
C7 C10 1.489(8) .
C7 C9 1.491(7) .
C7 C8 1.498(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N2 1.445(4) .
C11 C12 1.504(6) .
C11 C13 1.509(6) .
C11 C14 1.519(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14C 0.9800 .
C14 H14B 0.9800 .
C14 H14A 0.9800 .
C15 N3 1.436(6) .
C15 C16 1.506(8) .
C15 C17 1.514(8) .
C15 C18 1.515(10) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N4 1.432(4) .
C19 C21 1.477(7) .
C19 C20 1.524(7) .
C19 C22 1.526(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C22 H22A 0.9800 .
C23 C26 1.387(10) .
C23 N5 1.421(5) .
C23 C25 1.477(10) .
C23 C24 1.548(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 N6 1.438(6) .
C27 C29 1.453(8) .
C27 C28 1.499(9) .
C27 C30 1.506(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C40 F3 1.322(5) .
C40 F1 1.322(5) .
C40 F2 1.327(5) .
C40 S1 1.799(4) .
C50 F5 1.274(6) .
C50 F4 1.314(6) .
C50 F6 1.340(6) .
C50 S2 1.812(4) .
C60 F9 1.312(5) .
C60 F7 1.312(5) .
C60 F8 1.326(4) .
C60 S3 1.812(4) .
O1 S1 1.437(2) .
O1 Li1 1.922(5) .
O2 S1 1.440(2) .
O2 Li2 1.948(5) 1_655
O3 S1 1.447(2) .
O4 S2 1.417(2) .
O4 Li2 1.938(6) .
O5 S2 1.432(3) .
O6 S2 1.413(3) .
O6 Li1 1.984(6) .
O7 S3 1.433(2) .
O7 Li1 1.891(5) .
O8 S3 1.424(3) .
O9 S3 1.431(2) .
O9 Li2 1.924(5) .
O10 Li2 1.930(6) .
O11 Li1 1.922(6) .
Li2 O2 1.948(5) 1_455
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
C10 C7 N1 C1 46.8(17) .
C9 C7 N1 C1 166.2(14) .
C8 C7 N1 C1 -77.0(16) .
C12 C11 N2 C2 -107.5(15) .
C13 C11 N2 C2 14.0(16) .
C14 C11 N2 C2 131.9(14) .
C16 C15 N3 C3 -60(2) .
C17 C15 N3 C3 59(2) .
C26 C23 N5 C5 101.2(18) .
C25 C23 N5 C5 -27(2) .
C24 C23 N5 C5 -134.3(17) .
C29 C27 N6 C6 -113(2) .
C28 C27 N6 C6 4(2) .
C30 C27 N6 C6 121(2) .
Li1 O1 S1 O2 -166.6(7) .
Li1 O1 S1 O3 -31.0(7) .
Li1 O1 S1 C40 81.0(7) .
Li2 O2 S1 O1 136.4(3) 1_655
Li2 O2 S1 O3 1.5(4) 1_655
Li2 O2 S1 C40 -111.8(4) 1_655
F3 C40 S1 O1 175.9(3) .
F1 C40 S1 O1 -63.4(3) .
F2 C40 S1 O1 56.7(3) .
F3 C40 S1 O2 56.6(3) .
F1 C40 S1 O2 177.3(3) .
F2 C40 S1 O2 -62.5(3) .
F3 C40 S1 O3 -64.7(3) .
F1 C40 S1 O3 56.0(3) .
F2 C40 S1 O3 176.1(3) .
Li1 O6 S2 O4 12.9(6) .
Li1 O6 S2 O5 -121.9(5) .
Li1 O6 S2 C50 126.9(5) .
Li2 O4 S2 O6 -32.7(5) .
Li2 O4 S2 O5 102.2(4) .
Li2 O4 S2 C50 -146.3(4) .
F5 C50 S2 O6 -58.2(5) .
F4 C50 S2 O6 178.7(4) .
F6 C50 S2 O6 59.3(4) .
F5 C50 S2 O4 63.8(5) .
F4 C50 S2 O4 -59.3(5) .
F6 C50 S2 O4 -178.7(3) .
F5 C50 S2 O5 -177.2(4) .
F4 C50 S2 O5 59.7(5) .
F6 C50 S2 O5 -59.7(4) .
Li2 O9 S3 O8 120.2(4) .
Li2 O9 S3 O7 -17.3(5) .
Li2 O9 S3 C60 -127.4(4) .
Li1 O7 S3 O8 -76.7(5) .
Li1 O7 S3 O9 60.4(5) .
Li1 O7 S3 C60 170.9(5) .
F9 C60 S3 O8 -58.8(3) .
F7 C60 S3 O8 178.5(3) .
F8 C60 S3 O8 60.8(3) .
F9 C60 S3 O9 -179.1(3) .
F7 C60 S3 O9 58.2(3) .
F8 C60 S3 O9 -59.6(3) .
F9 C60 S3 O7 62.3(3) .
F7 C60 S3 O7 -60.4(3) .
F8 C60 S3 O7 -178.2(3) .
S3 O7 Li1 O11 -132.8(4) .
S3 O7 Li1 O1 109.0(5) .
S3 O7 Li1 O6 -15.5(7) .
