#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:04:04 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191675 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/12/7041273.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_7041273
loop_
_publ_author_name
'Schmid, Dominic'
'Seyboldt, Alexander'
'Eichele, Klaus'
'Kunz, Doris'
_publ_section_title
;
 Synthesis of a lithium-cyclopentadienide complex by addition of LiNTf2 to
 a zwitterionic fulvalene.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              29
_journal_page_last               32
_journal_paper_doi               10.1039/c6dt03355e
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C26 H28 F6 Li N3 O4 S2, 0.5(C6 H6), C6 H6'
_chemical_formula_sum            'C35 H37 F6 Li N3 O4 S2'
_chemical_formula_weight         748.73
_chemical_name_systematic
'2,?10-?Bis(1,?1-?dimethylethyl)?-?6-?dipyrido[1,?2-?c:2',?1'-?e]?imidazol-?5-?ium-6-yl-η5-cyclopentadienide lithium bis(trifluoromethylsulfonyl)imideamide'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-13 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.506(2)
_cell_angle_beta                 109.862(2)
_cell_angle_gamma                94.502(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2790(3)
_cell_length_b                   13.0907(4)
_cell_length_c                   14.2729(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.49
_cell_volume                     1809.18(10)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         1.838
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+2.3123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7542
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03355e2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments          'Adding full bibliography for 7041273.cif.'
_cod_original_cell_volume        1809.18(9)
_cod_database_code               7041273
_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   0.908
_shelx_estimated_absorpt_t_max   0.963
_solvent_exptl_crystal_recrystallization_method 'benzene-d6, dichloromethane'
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
S1 S 0.24093(5) 0.52350(4) 0.32224(4) 0.02140(12) Uani 1 1 d . .
S2 S 0.51076(4) 0.56694(4) 0.40106(4) 0.01499(11) Uani 1 1 d . .
F1 F 0.46537(17) 0.50490(14) 0.19545(11) 0.0454(4) Uani 1 1 d . .
F2 F 0.66525(15) 0.53590(13) 0.29999(13) 0.0404(4) Uani 1 1 d . .
F3 F 0.57591(16) 0.67446(12) 0.29525(12) 0.0385(4) Uani 1 1 d . .
F4 F 0.17965(13) 0.69427(11) 0.44303(11) 0.0314(3) Uani 1 1 d . .
F5 F 0.24441(14) 0.58151(14) 0.51879(11) 0.0379(4) Uani 1 1 d . .
F6 F 0.05506(12) 0.53435(12) 0.39007(12) 0.0349(3) Uani 1 1 d . .
O1 O 0.15888(17) 0.53735(17) 0.22858(13) 0.0394(4) Uani 1 1 d . .
O2 O 0.23921(14) 0.41116(12) 0.31583(14) 0.0290(4) Uani 1 1 d . .
O3 O 0.50572(13) 0.45300(11) 0.38935(11) 0.0177(3) Uani 1 1 d . .
O4 O 0.60911(14) 0.65292(12) 0.49670(12) 0.0224(3) Uani 1 1 d . .
N1 N 0.37903(17) 0.60341(15) 0.37544(16) 0.0245(4) Uani 1 1 d . .
N2 N 1.06842(14) 0.98093(12) 1.16873(12) 0.0118(3) Uani 1 1 d . .
N7 N 1.02035(14) 1.11847(12) 1.12341(12) 0.0119(3) Uani 1 1 d . .
C1 C 1.25844(17) 1.12753(15) 1.21134(14) 0.0131(3) Uani 1 1 d . .
C2 C 1.31768(18) 1.18530(15) 1.16440(15) 0.0158(3) Uani 1 1 d . .
H2 H 1.2722 1.1977 1.0971 0.019 Uiso 1 1 calc R U
C3 C 1.45137(18) 1.20883(16) 1.22128(16) 0.0188(4) Uani 1 1 d . .
H3 H 1.5177 1.2397 1.2004 0.023 Uiso 1 1 calc R U
C4 C 1.47748(18) 1.16800(16) 1.30416(16) 0.0188(4) Uani 1 1 d . .
H4 H 1.5651 1.1656 1.3514 0.023 Uiso 1 1 calc R U
C5 C 1.35969(17) 1.11753(15) 1.29824(15) 0.0156(3) Uani 1 1 d . .
H5 H 1.3490 1.0827 1.3440 0.019 Uiso 1 1 calc R U
C6 C 1.12311(16) 1.07919(14) 1.17097(14) 0.0121(3) Uani 1 1 d . .
C8 C 1.02112(17) 1.21880(15) 1.10990(15) 0.0145(3) Uani 1 1 d . .
H8 H 1.1006 1.2686 1.1316 0.017 Uiso 1 1 calc R U
C9 C 0.90740(18) 1.24432(15) 1.06561(15) 0.0154(3) Uani 1 1 d . .
H9 H 0.9089 1.3130 1.0568 0.018 Uiso 1 1 calc R U
C10 C 0.78330(17) 1.17201(15) 1.03092(14) 0.0138(3) Uani 1 1 d . .
C11 C 0.78410(17) 1.07380(15) 1.04438(14) 0.0131(3) Uani 1 1 d . .
H11 H 0.7046 1.0236 1.0218 0.016 Uiso 1 1 calc R U
C12 C 0.90230(16) 1.04600(14) 1.09167(14) 0.0119(3) Uani 1 1 d . .
C13 C 0.93318(16) 0.95856(14) 1.12146(14) 0.0119(3) Uani 1 1 d . .
C14 C 0.85906(16) 0.86049(14) 1.11206(14) 0.0123(3) Uani 1 1 d . .
H14 H 0.7673 0.8474 1.0829 0.015 Uiso 1 1 calc R U
C15 C 0.91777(17) 0.78441(15) 1.14445(14) 0.0130(3) Uani 1 1 d . .
C16 C 1.05752(17) 0.81024(15) 1.19138(15) 0.0154(3) Uani 1 1 d . .
H16 H 1.1004 0.7584 1.2144 0.018 Uiso 1 1 calc R U
C17 C 1.12962(17) 0.90488(15) 1.20381(15) 0.0140(3) Uani 1 1 d . .
H17 H 1.2213 0.9196 1.2362 0.017 Uiso 1 1 calc R U
C21 C 0.65926(17) 1.21120(15) 0.98891(16) 0.0162(3) Uani 1 1 d . .
C22 C 0.53896(18) 1.12220(17) 0.95571(19) 0.0237(4) Uani 1 1 d . .
H22A H 0.4611 1.1482 0.9263 0.036 Uiso 1 1 calc R U
H22B H 0.5398 1.1093 1.0195 0.036 Uiso 1 1 calc R U
H22C H 0.5392 1.0523 0.9001 0.036 Uiso 1 1 calc R U
C23 C 0.6627(2) 1.31801(16) 1.08185(18) 0.0216(4) Uani 1 1 d . .
H23A H 0.7379 1.3762 1.1020 0.032 Uiso 1 1 calc R U
H23B H 0.6691 1.3014 1.1450 0.032 Uiso 1 1 calc R U
H23C H 0.5834 1.3444 1.0577 0.032 Uiso 1 1 calc R U
C24 C 0.6503(2) 1.2376(2) 0.89055(18) 0.0252(4) Uani 1 1 d . .
H24A H 0.6380 1.1681 0.8286 0.038 Uiso 1 1 calc R U
H24B H 0.7303 1.2890 0.9086 0.038 Uiso 1 1 calc R U
H24C H 0.5769 1.2724 0.8715 0.038 Uiso 1 1 calc R U
C25 C 0.84444(17) 0.67374(15) 1.13082(16) 0.0159(3) Uani 1 1 d . .
C26 C 0.8797(2) 0.57804(17) 1.05283(19) 0.0245(4) Uani 1 1 d . .
H26A H 0.8307 0.5060 1.0405 0.037 Uiso 1 1 calc R U
H26B H 0.9726 0.5816 1.0850 0.037 Uiso 1 1 calc R U
H26C H 0.8583 0.5856 0.9834 0.037 Uiso 1 1 calc R U
C27 C 0.69771(18) 0.66214(17) 1.08364(18) 0.0221(4) Uani 1 1 d . .
H27A H 0.6706 0.6654 1.0120 0.033 Uiso 1 1 calc R U
H27B H 0.6745 0.7233 1.1325 0.033 Uiso 1 1 calc R U
H27C H 0.6541 0.5903 1.0762 0.033 Uiso 1 1 calc R U
C28 C 0.8847(2) 0.66636(19) 1.24179(18) 0.0243(4) Uani 1 1 d . .
H28A H 0.8391 0.5946 1.2330 0.037 Uiso 1 1 calc R U
H28B H 0.8626 0.7277 1.2913 0.037 Uiso 1 1 calc R U
H28C H 0.9783 0.6720 1.2721 0.037 Uiso 1 1 calc R U
C32 C 0.17697(19) 0.58791(18) 0.42572(17) 0.0234(4) Uani 1 1 d . .
C37 C 0.5571(2) 0.57127(18) 0.29112(18) 0.0262(4) Uani 1 1 d . .
C41 C 0.5576(3) 1.1098(2) 0.5732(2) 0.0361(6) Uani 1 1 d . .
H41 H 0.5968 1.1852 0.6233 0.043 Uiso 1 1 calc R U
C42 C 0.6181(3) 1.0513(2) 0.5089(2) 0.0348(5) Uani 1 1 d . .
H42 H 0.6990 1.0862 0.5148 0.042 Uiso 1 1 calc R U
C43 C 0.5600(3) 0.9413(2) 0.4355(2) 0.0370(6) Uani 1 1 d . .
H43 H 0.6013 0.9010 0.3910 0.044 Uiso 1 1 calc R U
C51 C 1.8586(4) 1.0589(2) 1.3499(2) 0.151(4) Uani 1 1 d G .
H51 H 1.7934 0.9984 1.3355 0.181 Uiso 1 1 calc R U
C52 C 1.8243(2) 1.1473(3) 1.32222(19) 0.115(3) Uani 1 1 d G .
H52 H 1.7356 1.1472 1.2888 0.138 Uiso 1 1 calc R U
C53 C 1.9197(3) 1.2359(3) 1.3434(2) 0.0753(12) Uani 1 1 d G .
H53 H 1.8962 1.2963 1.3244 0.090 Uiso 1 1 calc R U
C54 C 2.0494(2) 1.2361(2) 1.3923(2) 0.0703(11) Uani 1 1 d G .
H54 H 2.1146 1.2967 1.4067 0.084 Uiso 1 1 calc R U
C55 C 2.0837(3) 1.1478(3) 1.42000(19) 0.0856(15) Uani 1 1 d G .
H55 H 2.1724 1.1479 1.4534 0.103 Uiso 1 1 calc R U
C56 C 1.9883(5) 1.0592(2) 1.3988(2) 0.124(3) Uani 1 1 d G .
H56 H 2.0118 0.9988 1.4178 0.149 Uiso 1 1 calc R U
Li1 Li 0.6293(3) 0.6854(3) 0.6535(3) 0.0193(6) 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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 1.00 0.1250
-1.00 2.00 -1.00 0.0370
-2.00 -1.00 -1.00 0.2040
2.00 1.00 1.00 0.0490
0.00 1.00 1.00 0.0930
0.00 -1.00 -1.00 0.2170
-3.00 -2.00 4.00 0.0740
2.00 1.00 -3.00 0.0860
0.00 -3.00 4.00 0.0780
-1.00 -4.00 1.00 0.1870
4.00 -1.00 -2.00 0.0720
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
O1 S1 O2 117.69(11) . .
O1 S1 N1 111.57(11) . .
O2 S1 N1 115.57(9) . .
O1 S1 C32 104.28(10) . .
O2 S1 C32 104.66(10) . .
N1 S1 C32 100.48(10) . .
O4 S2 O3 117.98(9) . .
O4 S2 N1 110.33(10) . .
O3 S2 N1 116.31(9) . .
O4 S2 C37 103.39(10) . .
O3 S2 C37 103.36(9) . .
N1 S2 C37 103.08(10) . .
S1 O2 Li1 137.81(13) . 2_666
S2 O3 Li1 138.35(13) . 2_666
S2 O4 Li1 125.11(13) . .
S2 N1 S1 126.03(11) . .
C6 N2 C17 128.57(15) . .
C6 N2 C13 111.64(14) . .
C17 N2 C13 119.78(15) . .
C6 N7 C8 128.59(15) . .
C6 N7 C12 111.42(14) . .
C8 N7 C12 119.90(14) . .
C5 C1 C2 107.36(16) . .
C5 C1 C6 126.55(16) . .
C2 C1 C6 125.82(16) . .
C5 C1 Li1 72.23(13) . 2_777
C2 C1 Li1 71.21(13) . 2_777
C6 C1 Li1 126.52(14) . 2_777
C3 C2 C1 107.70(16) . .
C3 C2 Li1 71.41(13) . 2_777
C1 C2 Li1 74.16(13) . 2_777
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
Li1 C2 H2 125.9 2_777 .
C2 C3 C4 108.69(16) . .
C2 C3 Li1 74.28(13) . 2_777
C4 C3 Li1 72.77(14) . 2_777
C2 C3 H3 125.4 . .
C4 C3 H3 125.4 . .
Li1 C3 H3 125.4 2_777 .
C5 C4 C3 108.32(16) . .
C5 C4 Li1 74.98(13) . 2_777
C3 C4 Li1 72.19(13) . 2_777
C5 C4 H4 125.6 . .
C3 C4 H4 125.6 . .
Li1 C4 H4 125.6 2_777 .
C4 C5 C1 107.93(16) . .
C4 C5 Li1 70.88(13) . 2_777
C1 C5 Li1 73.40(13) . 2_777
C4 C5 H5 126.0 . .
C1 C5 H5 126.0 . .
Li1 C5 H5 121.4 2_777 .
N2 C6 N7 104.61(14) . .
N2 C6 C1 127.17(15) . .
N7 C6 C1 128.19(16) . .
C9 C8 N7 119.06(16) . .
C9 C8 H8 120.5 . .
N7 C8 H8 120.5 . .
C8 C9 C10 123.08(16) . .
C8 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
C11 C10 C9 117.18(16) . .
C11 C10 C21 123.11(16) . .
C9 C10 C21 119.57(15) . .
C10 C11 C12 120.62(16) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 N7 106.19(14) . .
C13 C12 C11 133.58(16) . .
N7 C12 C11 120.15(15) . .
C12 C13 N2 106.14(15) . .
C12 C13 C14 133.84(16) . .
N2 C13 C14 120.02(15) . .
C15 C14 C13 120.76(16) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 117.26(16) . .
C14 C15 C25 123.76(16) . .
C16 C15 C25 118.96(15) . .
C17 C16 C15 122.72(16) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 C17 N2 119.41(16) . .
C16 C17 H17 120.3 . .
N2 C17 H17 120.3 . .
C10 C21 C24 110.98(15) . .
C10 C21 C22 111.26(15) . .
C24 C21 C22 108.65(17) . .
C10 C21 C23 107.61(15) . .
C24 C21 C23 109.35(16) . .
C22 C21 C23 108.95(16) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 C25 C27 111.89(15) . .
C15 C25 C28 109.33(16) . .
C27 C25 C28 108.75(16) . .
C15 C25 C26 108.11(15) . .
C27 C25 C26 108.96(17) . .
C28 C25 C26 109.78(16) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
F4 C32 F5 108.90(18) . .
F4 C32 F6 108.67(16) . .
F5 C32 F6 108.81(18) . .
F4 C32 S1 110.43(15) . .
F5 C32 S1 111.33(13) . .
F6 C32 S1 108.65(15) . .
F2 C37 F1 108.65(19) . .
F2 C37 F3 108.81(18) . .
F1 C37 F3 108.76(18) . .
F2 C37 S2 109.25(15) . .
F1 C37 S2 110.06(15) . .
F3 C37 S2 111.27(14) . .
C42 C41 C43 120.0(2) . 2_676
C42 C41 H41 120.0 . .
C43 C41 H41 120.0 2_676 .
C41 C42 C43 119.6(3) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C41 C43 C42 120.4(3) 2_676 .
C41 C43 H43 119.8 2_676 .
C42 C43 H43 119.8 . .
C52 C51 C56 120.0 . .
C52 C51 H51 120.0 . .
C56 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
O3 Li1 O4 94.31(15) 2_666 .
O3 Li1 O2 84.98(14) 2_666 2_666
O4 Li1 O2 97.02(15) . 2_666
O3 Li1 C3 90.18(14) 2_666 2_777
O4 Li1 C3 138.17(18) . 2_777
O2 Li1 C3 124.81(17) 2_666 2_777
O3 Li1 C4 103.27(15) 2_666 2_777
O4 Li1 C4 104.07(15) . 2_777
O2 Li1 C4 156.56(19) 2_666 2_777
C3 Li1 C4 35.04(8) 2_777 2_777
O3 Li1 C2 111.80(16) 2_666 2_777
O4 Li1 C2 150.37(18) . 2_777
O2 Li1 C2 98.92(15) 2_666 2_777
C3 Li1 C2 34.32(8) 2_777 2_777
C4 Li1 C2 57.65(10) 2_777 2_777
O3 Li1 C5 137.16(17) 2_666 2_777
O4 Li1 C5 93.99(14) . 2_777
O2 Li1 C5 135.32(17) 2_666 2_777
C3 Li1 C5 57.34(10) 2_777 2_777
C4 Li1 C5 34.14(8) 2_777 2_777
C2 Li1 C5 57.45(10) 2_777 2_777
O3 Li1 C1 145.60(17) 2_666 2_777
O4 Li1 C1 116.80(16) . 2_777
O2 Li1 C1 104.11(15) 2_666 2_777
C3 Li1 C1 57.17(10) 2_777 2_777
C4 Li1 C1 57.13(10) 2_777 2_777
C2 Li1 C1 34.63(8) 2_777 2_777
C5 Li1 C1 34.36(7) 2_777 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.4253(16) .
S1 O2 1.4393(16) .
S1 N1 1.5751(19) .
S1 C32 1.833(2) .
S2 O4 1.4350(15) .
S2 O3 1.4357(14) .
S2 N1 1.5600(18) .
S2 C37 1.832(2) .
F1 C37 1.326(3) .
F2 C37 1.320(3) .
F3 C37 1.328(2) .
F4 C32 1.322(2) .
F5 C32 1.323(2) .
F6 C32 1.328(2) .
O2 Li1 2.057(4) 2_666
O3 Li1 2.033(4) 2_666
O4 Li1 2.053(4) .
N2 C6 1.367(2) .
N2 C17 1.393(2) .
N2 C13 1.400(2) .
N7 C6 1.368(2) .
N7 C8 1.393(2) .
N7 C12 1.403(2) .
C1 C5 1.426(2) .
C1 C2 1.431(2) .
C1 C6 1.434(2) .
C1 Li1 2.422(4) 2_777
C2 C3 1.396(3) .
C2 Li1 2.383(4) 2_777
C2 H2 1.0000 .
C3 C4 1.415(3) .
C3 Li1 2.347(4) 2_777
C3 H3 1.0000 .
C4 C5 1.398(3) .
C4 Li1 2.354(4) 2_777
C4 H4 1.0000 .
C5 Li1 2.407(4) 2_777
C5 H5 0.9500 .
C8 C9 1.349(3) .
C8 H8 0.9500 .
C9 C10 1.447(3) .
C9 H9 0.9500 .
C10 C11 1.365(2) .
C10 C21 1.529(2) .
C11 C12 1.415(2) .
C11 H11 0.9500 .
C12 C13 1.384(2) .
C13 C14 1.414(2) .
C14 C15 1.365(2) .
C14 H14 0.9500 .
C15 C16 1.445(2) .
C15 C25 1.525(2) .
C16 C17 1.348(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C21 C24 1.533(3) .
C21 C22 1.533(3) .
C21 C23 1.540(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.532(3) .
C25 C28 1.533(3) .
C25 C26 1.539(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C41 C42 1.382(4) .
C41 C43 1.384(4) 2_676
C41 H41 0.9500 .
C42 C43 1.389(4) .
C42 H42 0.9500 .
C43 C41 1.384(4) 2_676
C43 H43 0.9500 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
Li1 O3 2.033(4) 2_666
Li1 O2 2.057(4) 2_666
Li1 C3 2.347(4) 2_777
Li1 C4 2.354(4) 2_777
Li1 C2 2.383(4) 2_777
Li1 C5 2.406(4) 2_777
Li1 C1 2.422(4) 2_777
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
_geom_torsion_site_symmetry_4
O1 S1 O2 Li1 129.1(2) . 2_666
N1 S1 O2 Li1 -6.3(2) . 2_666
C32 S1 O2 Li1 -115.8(2) . 2_666
O4 S2 O3 Li1 134.69(19) . 2_666
N1 S2 O3 Li1 0.1(2) . 2_666
C37 S2 O3 Li1 -112.0(2) . 2_666
O3 S2 O4 Li1 -60.37(18) . .
N1 S2 O4 Li1 76.68(17) . .
C37 S2 O4 Li1 -173.67(16) . .
O4 S2 N1 S1 -147.34(13) . .
O3 S2 N1 S1 -9.50(19) . .
C37 S2 N1 S1 102.81(15) . .
O1 S1 N1 S2 -125.97(15) . .
O2 S1 N1 S2 12.03(19) . .
C32 S1 N1 S2 123.97(15) . .
C5 C1 C2 C3 0.4(2) . .
C6 C1 C2 C3 -174.02(17) . .
Li1 C1 C2 C3 64.00(15) 2_777 .
C5 C1 C2 Li1 -63.63(15) . 2_777
C6 C1 C2 Li1 121.98(19) . 2_777
C1 C2 C3 C4 -0.7(2) . .
Li1 C2 C3 C4 65.16(16) 2_777 .
C1 C2 C3 Li1 -65.82(15) . 2_777
C2 C3 C4 C5 0.7(2) . .
Li1 C3 C4 C5 66.85(16) 2_777 .
C2 C3 C4 Li1 -66.14(16) . 2_777
C3 C4 C5 C1 -0.5(2) . .
Li1 C4 C5 C1 64.54(16) 2_777 .
C3 C4 C5 Li1 -65.01(16) . 2_777
C2 C1 C5 C4 0.1(2) . .
C6 C1 C5 C4 174.40(17) . .
Li1 C1 C5 C4 -62.89(16) 2_777 .
C2 C1 C5 Li1 62.96(15) . 2_777
C6 C1 C5 Li1 -122.7(2) . 2_777
C17 N2 C6 N7 177.79(16) . .
C13 N2 C6 N7 -0.53(19) . .
C17 N2 C6 C1 -0.4(3) . .
C13 N2 C6 C1 -178.76(16) . .
C8 N7 C6 N2 176.38(16) . .
C12 N7 C6 N2 0.07(19) . .
C8 N7 C6 C1 -5.4(3) . .
C12 N7 C6 C1 178.27(16) . .
C5 C1 C6 N2 -31.4(3) . .
C2 C1 C6 N2 141.88(19) . .
Li1 C1 C6 N2 -125.83(19) 2_777 .
C5 C1 C6 N7 150.74(18) . .
C2 C1 C6 N7 -35.9(3) . .
Li1 C1 C6 N7 56.4(3) 2_777 .
C6 N7 C8 C9 -176.42(17) . .
C12 N7 C8 C9 -0.4(2) . .
N7 C8 C9 C10 -0.1(3) . .
C8 C9 C10 C11 -0.1(3) . .
C8 C9 C10 C21 175.74(17) . .
C9 C10 C11 C12 0.8(3) . .
C21 C10 C11 C12 -174.94(16) . .
C6 N7 C12 C13 0.41(19) . .
C8 N7 C12 C13 -176.27(15) . .
C6 N7 C12 C11 177.69(15) . .
C8 N7 C12 C11 1.0(2) . .
C10 C11 C12 C13 175.17(19) . .
C10 C11 C12 N7 -1.2(3) . .
N7 C12 C13 N2 -0.70(18) . .
C11 C12 C13 N2 -177.45(19) . .
N7 C12 C13 C14 -179.94(18) . .
C11 C12 C13 C14 3.3(4) . .
C6 N2 C13 C12 0.79(19) . .
C17 N2 C13 C12 -177.70(15) . .
C6 N2 C13 C14 -179.84(15) . .
C17 N2 C13 C14 1.7(2) . .
C12 C13 C14 C15 176.39(19) . .
N2 C13 C14 C15 -2.8(3) . .
C13 C14 C15 C16 1.9(3) . .
C13 C14 C15 C25 -176.32(16) . .
C14 C15 C16 C17 0.1(3) . .
C25 C15 C16 C17 178.34(17) . .
C15 C16 C17 N2 -1.1(3) . .
C6 N2 C17 C16 -177.97(17) . .
C13 N2 C17 C16 0.2(3) . .
C11 C10 C21 C24 -125.93(19) . .
C9 C10 C21 C24 58.5(2) . .
C11 C10 C21 C22 -4.8(3) . .
C9 C10 C21 C22 179.58(17) . .
C11 C10 C21 C23 114.46(19) . .
C9 C10 C21 C23 -61.1(2) . .
C14 C15 C25 C27 -3.8(3) . .
C16 C15 C25 C27 178.02(17) . .
C14 C15 C25 C28 -124.34(19) . .
C16 C15 C25 C28 57.5(2) . .
C14 C15 C25 C26 116.18(19) . .
C16 C15 C25 C26 -62.0(2) . .
O1 S1 C32 F4 -58.86(17) . .
O2 S1 C32 F4 176.92(13) . .
N1 S1 C32 F4 56.79(15) . .
O1 S1 C32 F5 -179.96(16) . .
O2 S1 C32 F5 55.82(18) . .
N1 S1 C32 F5 -64.31(17) . .
O1 S1 C32 F6 60.23(17) . .
O2 S1 C32 F6 -63.99(15) . .
N1 S1 C32 F6 175.88(14) . .
O4 S2 C37 F2 68.42(17) . .
O3 S2 C37 F2 -55.10(17) . .
N1 S2 C37 F2 -176.63(15) . .
O4 S2 C37 F1 -172.36(15) . .
O3 S2 C37 F1 64.12(17) . .
N1 S2 C37 F1 -57.41(18) . .
O4 S2 C37 F3 -51.73(18) . .
O3 S2 C37 F3 -175.26(15) . .
N1 S2 C37 F3 63.22(18) . .
C43 C41 C42 C43 0.2(4) 2_676 .
C41 C42 C43 C41 -0.2(4) . 2_676
C56 C51 C52 C53 0.0 . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
