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#$Date: 2024-03-04 21:50:56 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132512.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_7132512
loop_
_publ_author_name
'Nayak, Mithilesh Kumar'
'Elvers, Benedict J.'
'Mehta, Sakshi'
'Krummenacher, Ivo'
'Mondal, Abhishake'
'Braunschweig, Holger'
'Schulzke, Carola'
'Ravat, Prince'
'Jana, Anukul'
_publ_section_title
;
 Bis-[cyclic(alkyl)(amino)carbene]-derived diradicals.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1739
_journal_page_last               1742
_journal_paper_doi               10.1039/d3cc05779h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C19 H31 F3 Li N O4 S'
_chemical_formula_sum            'C19 H31 F3 Li N O4 S'
_chemical_formula_weight         433.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.430(3)
_cell_angle_beta                 113.237(3)
_cell_angle_gamma                109.486(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0875(3)
_cell_length_b                   11.4427(4)
_cell_length_c                   11.5307(4)
_cell_measurement_reflns_used    5671
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.4050
_cell_measurement_theta_min      3.3120
_cell_volume                     1118.94(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_min         2.712
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     679
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0549
_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)+(0.0753P)²+0.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3591
_reflns_number_total             5163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05779h2.cif
_cod_data_source_block           AJ2090
_cod_depositor_comments
'Adding full bibliography for 7132505--7132514.cif.'
_cod_original_cell_volume        1118.94(7)
_cod_database_code               7132512
_shelx_shelxl_version_number     2018/3
_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   0.952
_shelx_estimated_absorpt_t_max   0.968
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.14004(17) 0.32559(12) 0.46843(13) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.0761(2) 0.63600(15) 0.50501(19) 0.0369(4) Uani 1 1 d . . . . .
H1A H 0.148349 0.723453 0.555563 0.044 Uiso 1 1 calc R U . . .
H1B H 0.030783 0.637068 0.412875 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1666(2) 0.54948(16) 0.52646(19) 0.0373(4) Uani 1 1 d . . . . .
H2A H 0.246874 0.578678 0.495575 0.045 Uiso 1 1 calc R U . . .
H2B H 0.219678 0.554334 0.619594 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0547(2) 0.41140(15) 0.45356(16) 0.0316(4) Uani 1 1 d . . . . .
H3 H 0.004810 0.409735 0.359967 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2262(2) 0.31020(15) 0.58026(16) 0.0315(4) Uani 1 1 d . . . . .
C5 C 0.2971(2) 0.21904(15) 0.55286(16) 0.0306(4) Uani 1 1 d . . . . .
C6 C 0.4774(2) 0.29373(17) 0.61205(19) 0.0399(4) Uani 1 1 d . . . . .
H6A H 0.500466 0.361078 0.566674 0.048 Uiso 1 1 calc R U . . .
H6B H 0.517597 0.334796 0.703715 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5622(2) 0.2076(2) 0.6022(2) 0.0469(5) Uani 1 1 d . . . . .
H7A H 0.531240 0.173998 0.510493 0.056 Uiso 1 1 calc R U . . .
H7B H 0.675966 0.257841 0.645408 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5229(2) 0.09695(19) 0.6649(2) 0.0460(5) Uani 1 1 d . . . . .
H8A H 0.573181 0.040391 0.652296 0.055 Uiso 1 1 calc R U . . .
H8B H 0.564446 0.130085 0.758621 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3467(2) 0.02165(16) 0.6064(2) 0.0423(5) Uani 1 1 d . . . . .
H9A H 0.324248 -0.046241 0.651347 0.051 Uiso 1 1 calc R U . . .
H9B H 0.306726 -0.018496 0.514544 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2630(2) 0.10785(16) 0.61802(18) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.296906 0.142276 0.710194 0.043 Uiso 1 1 calc R U . . .
H10B H 0.149411 0.057025 0.577527 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2198(2) 0.17171(18) 0.40334(17) 0.0434(5) Uani 1 1 d . . . . .
H11A H 0.299863 0.178459 0.373424 0.052 Uiso 1 1 calc R U . . .
H11B H 0.145399 0.082279 0.375786 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1338(2) 0.25715(16) 0.34704(16) 0.0343(4) Uani 1 1 d . . . . .
C13 C 0.2196(3) 0.3559(2) 0.2918(2) 0.0500(5) Uani 1 1 d . . . . .
H13A H 0.326829 0.404956 0.357426 0.075 Uiso 1 1 calc R U . . .
H13B H 0.166067 0.412754 0.266226 0.075 Uiso 1 1 calc R U . . .
H13C H 0.220617 0.312740 0.216497 0.075 Uiso 1 1 calc R U . . .
C14 C -0.0364(2) 0.17834(19) 0.24663(18) 0.0460(5) Uani 1 1 d . . . . .
H14A H -0.037843 0.126637 0.175050 0.069 Uiso 1 1 calc R U . . .
H14B H -0.087713 0.235211 0.214138 0.069 Uiso 1 1 calc R U . . .
H14C H -0.091644 0.123200 0.287007 0.069 Uiso 1 1 calc R U . . .
Li1 Li 0.2932(4) 0.3914(3) 0.7895(3) 0.0413(7) Uani 1 1 d . . . . .
O1 O 0.083(4) 0.316(2) 0.806(3) 0.044(4) Uani 0.27(2) 1 d D . P A 1
C15 C 0.047(4) 0.3965(19) 0.877(4) 0.083(7) Uani 0.27(2) 1 d D . P A 1
H15A H -0.018943 0.434050 0.818799 0.099 Uiso 0.27(2) 1 calc R U P A 1
H15B H 0.143476 0.466002 0.942487 0.099 Uiso 0.27(2) 1 calc R U P A 1
C16 C -0.039(4) 0.318(3) 0.942(3) 0.084(10) Uani 0.27(2) 1 d D . P A 1
H16A H -0.144084 0.318175 0.911703 0.101 Uiso 0.27(2) 1 calc R U P A 1
H16B H 0.018410 0.352012 1.036519 0.101 Uiso 0.27(2) 1 calc R U P A 1
C17 C -0.048(5) 0.187(3) 0.906(4) 0.067(7) Uani 0.27(2) 1 d D . P A 1
H17A H -0.155355 0.124486 0.876964 0.080 Uiso 0.27(2) 1 calc R U P A 1
H17B H 0.023079 0.167715 0.980916 0.080 Uiso 0.27(2) 1 calc R U P A 1
C18 C 0.000(3) 0.1846(17) 0.797(2) 0.036(4) Uani 0.27(2) 1 d D . P A 1
H18A H 0.067403 0.137369 0.808861 0.043 Uiso 0.27(2) 1 calc R U P A 1
H18B H -0.092889 0.144648 0.712425 0.043 Uiso 0.27(2) 1 calc R U P A 1
O1' O 0.1089(16) 0.3336(9) 0.8208(12) 0.054(2) Uani 0.73(2) 1 d D . P A 2
C15' C 0.0895(10) 0.3905(8) 0.9238(7) 0.0610(16) Uani 0.73(2) 1 d D . P A 2
H15C H 0.073387 0.468811 0.908381 0.073 Uiso 0.73(2) 1 calc R U P A 2
H15D H 0.182805 0.411954 1.006817 0.073 Uiso 0.73(2) 1 calc R U P A 2
C16' C -0.0529(10) 0.2933(11) 0.9265(11) 0.066(3) Uani 0.73(2) 1 d D . P A 2
H16C H -0.045586 0.303259 1.014301 0.079 Uiso 0.73(2) 1 calc R U P A 2
H16D H -0.150047 0.299213 0.866517 0.079 Uiso 0.73(2) 1 calc R U P A 2
C17' C -0.0446(17) 0.1704(9) 0.8830(14) 0.067(2) Uani 0.73(2) 1 d D U P A 2
H17C H -0.148908 0.100212 0.842413 0.081 Uiso 0.73(2) 1 calc R U P A 2
H17D H 0.026072 0.148245 0.955957 0.081 Uiso 0.73(2) 1 calc R U P A 2
C18' C 0.0197(16) 0.1994(10) 0.7850(12) 0.062(3) Uani 0.73(2) 1 d D U P A 2
H18C H 0.086561 0.153181 0.787281 0.075 Uiso 0.73(2) 1 calc R U P A 2
H18D H -0.066459 0.173712 0.696889 0.075 Uiso 0.73(2) 1 calc R U P A 2
S1 S 0.4475(3) 0.6773(2) 0.9674(3) 0.0217(7) Uani 0.346(7) 1 d D U P A 1
O2 O 0.4195(19) 0.5718(15) 0.8664(14) 0.062(3) Uani 0.346(7) 1 d D U P A 1
O3 O 0.3124(8) 0.6952(6) 0.9606(10) 0.077(3) Uani 0.346(7) 1 d D U P A 1
O4 O 0.560(2) 0.675(2) 1.0858(13) 0.056(2) Uani 0.346(7) 1 d D U P A 1
C19 C 0.5455(12) 0.8051(10) 0.9107(11) 0.042(2) Uani 0.346(7) 1 d D U P A 1
F1 F 0.609(2) 0.9108(10) 0.9877(15) 0.134(4) Uani 0.346(7) 1 d D U P A 1
F2 F 0.6588(12) 0.7538(17) 0.9044(12) 0.169(4) Uani 0.346(7) 1 d D U P A 1
F3 F 0.4692(16) 0.8127(11) 0.7921(10) 0.106(4) Uani 0.346(7) 1 d D U P A 1
S1' S 0.4700(5) 0.6750(2) 0.9612(2) 0.1052(11) Uani 0.654(7) 1 d D U P A 2
O2' O 0.3778(10) 0.5763(9) 0.8547(8) 0.068(2) Uani 0.654(7) 1 d D U P A 2
O3' O 0.3507(8) 0.7298(8) 0.9976(7) 0.180(3) Uani 0.654(7) 1 d D U P A 2
O4' O 0.5800(13) 0.6755(13) 1.0789(8) 0.080(3) Uani 0.654(7) 1 d D U P A 2
C19' C 0.5345(10) 0.8220(7) 0.9276(7) 0.091(2) Uani 0.654(7) 1 d D U P A 2
F1' F 0.6106(8) 0.9231(5) 1.0238(6) 0.0991(18) Uani 0.654(7) 1 d D U P A 2
F2' F 0.6607(8) 0.8146(4) 0.8978(7) 0.1217(18) Uani 0.654(7) 1 d D U P A 2
F3' F 0.4378(8) 0.8399(6) 0.8272(6) 0.1048(19) Uani 0.654(7) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C4 N1 C3 123.87(14) . . ?
C4 N1 C12 117.94(14) . . ?
C3 N1 C12 118.11(13) . . ?
C3 C1 C2 110.50(14) 2_566 . ?
C3 C2 C1 110.41(14) . . ?
N1 C3 C1 111.42(13) . 2_566 ?
N1 C3 C2 111.71(14) . . ?
C1 C3 C2 111.21(14) 2_566 . ?
N1 C4 C5 107.13(14) . . ?
N1 C4 Li1 134.84(15) . . ?
C5 C4 Li1 117.98(14) . . ?
C4 C5 C10 110.01(14) . . ?
C4 C5 C11 105.92(13) . . ?
C10 C5 C11 111.55(14) . . ?
C4 C5 C6 108.09(13) . . ?
C10 C5 C6 108.61(14) . . ?
C11 C5 C6 112.57(16) . . ?
C7 C6 C5 112.35(15) . . ?
C8 C7 C6 111.16(17) . . ?
C9 C8 C7 111.02(16) . . ?
C8 C9 C10 111.08(15) . . ?
C9 C10 C5 112.17(16) . . ?
C12 C11 C5 106.63(14) . . ?
N1 C12 C13 108.87(14) . . ?
N1 C12 C14 110.75(15) . . ?
C13 C12 C14 111.10(16) . . ?
N1 C12 C11 100.82(13) . . ?
C13 C12 C11 113.20(17) . . ?
C14 C12 C11 111.64(15) . . ?
O1' Li1 O2' 102.2(5) . . ?
O2 Li1 O4' 98.5(7) . 2_667 ?
O1' Li1 O4' 97.3(6) . 2_667 ?
O2' Li1 O4' 107.8(5) . 2_667 ?
O2 Li1 O4 97.7(8) . 2_667 ?
O2 Li1 O1 116.6(8) . . ?
O4 Li1 O1 105.3(11) 2_667 . ?
O2 Li1 C4 119.7(6) . . ?
O1' Li1 C4 110.0(4) . . ?
O2' Li1 C4 119.3(4) . . ?
O4' Li1 C4 117.0(4) 2_667 . ?
O4 Li1 C4 112.2(6) 2_667 . ?
O1 Li1 C4 104.5(8) . . ?
C15 O1 C18 111.0(14) . . ?
C15 O1 Li1 118.9(17) . . ?
C18 O1 Li1 125.8(19) . . ?
O1 C15 C16 108.0(14) . . ?
C15 C16 C17 105.9(14) . . ?
C16 C17 C18 106.8(14) . . ?
O1 C18 C17 104.4(13) . . ?
C15' O1' C18' 109.3(6) . . ?
C15' O1' Li1 127.1(8) . . ?
C18' O1' Li1 116.5(7) . . ?
O1' C15' C16' 106.5(6) . . ?
C17' C16' C15' 101.8(6) . . ?
C16' C17' C18' 102.9(6) . . ?
O1' C18' C17' 106.5(6) . . ?
O4 S1 O3 120.2(9) . . ?
O4 S1 O2 107.7(11) . . ?
O3 S1 O2 116.2(7) . . ?
O4 S1 C19 107.3(11) . . ?
O3 S1 C19 106.0(4) . . ?
O2 S1 C19 96.4(9) . . ?
S1 O2 Li1 141.0(14) . . ?
S1 O4 Li1 157.1(16) . 2_667 ?
F1 C19 F3 110.8(11) . . ?
F1 C19 F2 113.2(12) . . ?
F3 C19 F2 104.6(9) . . ?
F1 C19 S1 113.5(10) . . ?
F3 C19 S1 118.0(8) . . ?
F2 C19 S1 95.5(8) . . ?
O2' S1' O4' 127.5(7) . . ?
O2' S1' O3' 107.7(5) . . ?
O4' S1' O3' 104.9(6) . . ?
O2' S1' C19' 114.4(6) . . ?
O4' S1' C19' 109.1(6) . . ?
O3' S1' C19' 83.7(5) . . ?
S1' O2' Li1 145.3(8) . . ?
F3' C19' F1' 111.6(6) . . ?
F3' C19' F2' 106.4(7) . . ?
F1' C19' F2' 101.6(6) . . ?
F3' C19' S1' 116.2(6) . . ?
F1' C19' S1' 118.1(6) . . ?
F2' C19' S1' 100.2(5) . . ?
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
N1 C4 1.304(2) . ?
N1 C3 1.486(2) . ?
N1 C12 1.518(2) . ?
C1 C3 1.525(3) 2_566 ?
C1 C2 1.528(2) . ?
C2 C3 1.527(2) . ?
C4 C5 1.525(2) . ?
C4 Li1 2.255(3) . ?
C5 C10 1.537(2) . ?
C5 C11 1.545(2) . ?
C5 C6 1.549(3) . ?
C6 C7 1.529(3) . ?
C7 C8 1.521(3) . ?
C8 C9 1.516(3) . ?
C9 C10 1.526(3) . ?
C11 C12 1.532(3) . ?
C12 C13 1.525(3) . ?
C12 C14 1.529(3) . ?
Li1 O2 1.934(15) . ?
Li1 O1' 1.943(11) . ?
Li1 O2' 1.953(9) . ?
Li1 O4' 1.956(8) 2_667 ?
Li1 O4 2.023(14) 2_667 ?
Li1 O1 2.10(3) . ?
O1 C15 1.420(15) . ?
O1 C18 1.426(14) . ?
C15 C16 1.480(16) . ?
C16 C17 1.484(16) . ?
C17 C18 1.515(15) . ?
O1' C15' 1.422(7) . ?
O1' C18' 1.423(7) . ?
C15' C16' 1.509(7) . ?
C16' C17' 1.496(8) . ?
C17' C18' 1.517(8) . ?
S1 O4 1.396(11) . ?
S1 O3 1.418(6) . ?
S1 O2 1.480(11) . ?
S1 C19 1.799(9) . ?
C19 F1 1.238(11) . ?
C19 F3 1.305(11) . ?
C19 F2 1.470(11) . ?
S1' O2' 1.354(6) . ?
S1' O4' 1.372(6) . ?
S1' O3' 1.697(7) . ?
S1' C19' 1.723(7) . ?
C19' F3' 1.270(7) . ?
C19' F1' 1.301(7) . ?
C19' F2' 1.470(8) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C3 56.5(2) 2_566 . . . ?
C4 N1 C3 C1 -66.3(2) . . . 2_566 ?
C12 N1 C3 C1 117.09(16) . . . 2_566 ?
C4 N1 C3 C2 58.8(2) . . . . ?
C12 N1 C3 C2 -117.84(16) . . . . ?
C1 C2 C3 N1 177.85(15) . . . . ?
C1 C2 C3 C1 -57.0(2) . . . 2_566 ?
C3 N1 C4 C5 -177.86(14) . . . . ?
C12 N1 C4 C5 -1.3(2) . . . . ?
C3 N1 C4 Li1 -0.7(3) . . . . ?
C12 N1 C4 Li1 175.91(18) . . . . ?
N1 C4 C5 C10 -127.46(15) . . . . ?
Li1 C4 C5 C10 54.81(19) . . . . ?
N1 C4 C5 C11 -6.78(19) . . . . ?
Li1 C4 C5 C11 175.50(15) . . . . ?
N1 C4 C5 C6 114.09(16) . . . . ?
Li1 C4 C5 C6 -63.64(19) . . . . ?
C4 C5 C6 C7 174.14(16) . . . . ?
C10 C5 C6 C7 54.8(2) . . . . ?
C11 C5 C6 C7 -69.2(2) . . . . ?
C5 C6 C7 C8 -55.7(2) . . . . ?
C6 C7 C8 C9 55.5(2) . . . . ?
C7 C8 C9 C10 -56.3(2) . . . . ?
C8 C9 C10 C5 57.4(2) . . . . ?
C4 C5 C10 C9 -173.66(14) . . . . ?
C11 C5 C10 C9 69.10(19) . . . . ?
C6 C5 C10 C9 -55.54(19) . . . . ?
C4 C5 C11 C12 11.9(2) . . . . ?
C10 C5 C11 C12 131.60(16) . . . . ?
C6 C5 C11 C12 -106.01(17) . . . . ?
C4 N1 C12 C13 -110.67(18) . . . . ?
C3 N1 C12 C13 66.1(2) . . . . ?
C4 N1 C12 C14 126.91(17) . . . . ?
C3 N1 C12 C14 -56.3(2) . . . . ?
C4 N1 C12 C11 8.6(2) . . . . ?
C3 N1 C12 C11 -174.57(15) . . . . ?
C5 C11 C12 N1 -11.81(19) . . . . ?
C5 C11 C12 C13 104.31(18) . . . . ?
C5 C11 C12 C14 -129.45(17) . . . . ?
C18 O1 C15 C16 12(4) . . . . ?
Li1 O1 C15 C16 -146(2) . . . . ?
O1 C15 C16 C17 1(4) . . . . ?
C15 C16 C17 C18 -12(4) . . . . ?
C15 O1 C18 C17 -19(4) . . . . ?
Li1 O1 C18 C17 137(3) . . . . ?
C16 C17 C18 O1 19(4) . . . . ?
C18' O1' C15' C16' -16.4(13) . . . . ?
Li1 O1' C15' C16' -165.4(9) . . . . ?
O1' C15' C16' C17' 32.5(11) . . . . ?
C15' C16' C17' C18' -35.1(12) . . . . ?
C15' O1' C18' C17' -6.5(15) . . . . ?
Li1 O1' C18' C17' 146.2(10) . . . . ?
C16' C17' C18' O1' 26.7(14) . . . . ?
O4 S1 O2 Li1 86.4(19) . . . . ?
O3 S1 O2 Li1 -51.8(19) . . . . ?
C19 S1 O2 Li1 -163.1(15) . . . . ?
O3 S1 O4 Li1 130(4) . . . 2_667 ?
O2 S1 O4 Li1 -7(4) . . . 2_667 ?
C19 S1 O4 Li1 -109(4) . . . 2_667 ?
O4 S1 C19 F1 -58.4(14) . . . . ?
O3 S1 C19 F1 71.2(12) . . . . ?
O2 S1 C19 F1 -169.2(12) . . . . ?
O4 S1 C19 F3 169.7(12) . . . . ?
O3 S1 C19 F3 -60.7(10) . . . . ?
O2 S1 C19 F3 58.8(10) . . . . ?
O4 S1 C19 F2 59.9(11) . . . . ?
O3 S1 C19 F2 -170.5(8) . . . . ?
O2 S1 C19 F2 -50.9(9) . . . . ?
O4' S1' O2' Li1 17.2(19) . . . . ?
O3' S1' O2' Li1 -108.5(12) . . . . ?
C19' S1' O2' Li1 160.4(11) . . . . ?
O2' S1' O4' Li1 -1(3) . . . 2_667 ?
O3' S1' O4' Li1 126(2) . . . 2_667 ?
C19' S1' O4' Li1 -146(2) . . . 2_667 ?
O2' S1' C19' F3' 36.6(10) . . . . ?
O4' S1' C19' F3' -173.5(8) . . . . ?
O3' S1' C19' F3' -70.0(7) . . . . ?
O2' S1' C19' F1' 173.3(7) . . . . ?
O4' S1' C19' F1' -36.8(10) . . . . ?
O3' S1' C19' F1' 66.8(7) . . . . ?
O2' S1' C19' F2' -77.5(7) . . . . ?
O4' S1' C19' F2' 72.3(8) . . . . ?
O3' S1' C19' F2' 175.9(5) . . . . ?
