#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014374.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_7014374
loop_
_publ_author_name
'Meinholz, Margret M.'
'Pandey, Sushil K.'
'Deuerlein, Stephan M.'
'Stalke, Dietmar'
_publ_section_title
;
 Access to new Janus head ligands: linking sulfur diimides and
 phosphanes for hemilabile tripodal scorpionates.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1662
_journal_page_last               1671
_journal_paper_doi               10.1039/c0dt00665c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C22 H52 Li2 N4 P2 S2'
_chemical_formula_weight         512.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.7720(10)
_cell_angle_beta                 92.0040(10)
_cell_angle_gamma                114.7780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4916(4)
_cell_length_b                   9.6726(4)
_cell_length_c                   18.7808(8)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.208
_cell_volume                     1537.77(11)
_computing_cell_refinement       'SAINT V7.46A'
_computing_data_collection       'APEX2 v2.2-0'
_computing_data_reduction        'SAINT V7.46A'
_computing_molecular_graphics    'XSHELL v4.01'
_computing_structure_refinement  'SHELXL in SHELXTL v2008/4 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS in SHELXTL v2008/4 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker TXS-Mo rotating anode'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_radiation_source         'Bruker TXS-Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27095
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                6893
_reflns_number_total             7923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00665C.TXT
_cod_data_source_block           p-1a
_cod_original_cell_volume        1537.76(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014374
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67079(12) 0.49683(12) 0.37342(6) 0.0176(2) Uani 1 1 d . . .
C2 C 0.72744(14) 0.44452(13) 0.43730(6) 0.0235(2) Uani 1 1 d . . .
H2A H 0.7938 0.3939 0.4207 0.035 Uiso 1 1 calc R . .
H2B H 0.6372 0.3714 0.4568 0.035 Uiso 1 1 calc R . .
H2C H 0.7874 0.5349 0.4753 0.035 Uiso 1 1 calc R . .
C3 C 0.56609(14) 0.57478(14) 0.40007(7) 0.0252(2) Uani 1 1 d . . .
H3A H 0.6260 0.6652 0.4380 0.038 Uiso 1 1 calc R . .
H3B H 0.4767 0.5010 0.4198 0.038 Uiso 1 1 calc R . .
H3C H 0.5287 0.6079 0.3595 0.038 Uiso 1 1 calc R . .
C4 C 0.57532(14) 0.35459(13) 0.31540(6) 0.0247(2) Uani 1 1 d . . .
H4A H 0.5362 0.3864 0.2748 0.037 Uiso 1 1 calc R . .
H4B H 0.4870 0.2819 0.3361 0.037 Uiso 1 1 calc R . .
H4C H 0.6414 0.3042 0.2980 0.037 Uiso 1 1 calc R . .
C5 C 1.21558(12) 0.78467(12) 0.38120(6) 0.0175(2) Uani 1 1 d . . .
C6 C 1.26103(14) 0.87546(14) 0.45950(6) 0.0251(2) Uani 1 1 d . . .
H6A H 1.2850 0.9844 0.4595 0.038 Uiso 1 1 calc R . .
H6B H 1.3530 0.8683 0.4806 0.038 Uiso 1 1 calc R . .
H6C H 1.1740 0.8316 0.4882 0.038 Uiso 1 1 calc R . .
C7 C 1.17751(13) 0.61477(13) 0.38255(6) 0.0213(2) Uani 1 1 d . . .
H7A H 1.0887 0.5716 0.4104 0.032 Uiso 1 1 calc R . .
H7B H 1.2685 0.6082 0.4053 0.032 Uiso 1 1 calc R . .
H7C H 1.1510 0.5559 0.3328 0.032 Uiso 1 1 calc R . .
C8 C 1.35474(13) 0.85277(14) 0.33834(7) 0.0244(2) Uani 1 1 d . . .
H8A H 1.3273 0.7976 0.2880 0.037 Uiso 1 1 calc R . .
H8B H 1.4440 0.8416 0.3599 0.037 Uiso 1 1 calc R . .
H8C H 1.3822 0.9628 0.3396 0.037 Uiso 1 1 calc R . .
C9 C 0.87220(13) 0.90831(12) 0.37648(6) 0.0204(2) Uani 1 1 d . . .
H9A H 0.7629 0.8600 0.3536 0.024 Uiso 1 1 calc R . .
H9B H 0.8741 0.9646 0.4254 0.024 Uiso 1 1 calc R . .
C10 C 1.14556(15) 1.19217(14) 0.39218(7) 0.0282(3) Uani 1 1 d . . .
H10A H 1.0992 1.2118 0.4362 0.042 Uiso 1 1 calc R . .
H10B H 1.1989 1.2891 0.3742 0.042 Uiso 1 1 calc R . .
H10C H 1.2210 1.1516 0.4033 0.042 Uiso 1 1 calc R . .
C11 C 0.86591(15) 1.15150(14) 0.31822(7) 0.0264(2) Uani 1 1 d . . .
H11A H 0.8355 1.1734 0.3665 0.040 Uiso 1 1 calc R . .
H11B H 0.7722 1.0859 0.2845 0.040 Uiso 1 1 calc R . .
H11C H 0.9230 1.2490 0.3012 0.040 Uiso 1 1 calc R . .
C12 C 0.75324(12) 0.66453(13) 0.12814(6) 0.0187(2) Uani 1 1 d . . .
C13 C 0.64808(15) 0.49324(16) 0.09824(8) 0.0375(3) Uani 1 1 d . . .
H13A H 0.6960 0.4547 0.0594 0.056 Uiso 1 1 calc R . .
H13B H 0.5458 0.4820 0.0790 0.056 Uiso 1 1 calc R . .
H13C H 0.6352 0.4335 0.1372 0.056 Uiso 1 1 calc R . .
C14 C 0.76796(16) 0.75701(19) 0.06732(7) 0.0366(3) Uani 1 1 d . . .
H14A H 0.8399 0.8658 0.0851 0.055 Uiso 1 1 calc R . .
H14B H 0.6652 0.7497 0.0515 0.055 Uiso 1 1 calc R . .
H14C H 0.8082 0.7148 0.0264 0.055 Uiso 1 1 calc R . .
C15 C 0.67615(13) 0.72256(15) 0.18794(6) 0.0250(2) Uani 1 1 d . . .
H15A H 0.6699 0.6678 0.2284 0.037 Uiso 1 1 calc R . .
H15B H 0.5708 0.7032 0.1690 0.037 Uiso 1 1 calc R . .
H15C H 0.7382 0.8340 0.2049 0.037 Uiso 1 1 calc R . .
C16 C 1.31860(13) 0.91967(13) 0.12001(6) 0.0194(2) Uani 1 1 d . . .
C17 C 1.45983(14) 1.01230(15) 0.17634(7) 0.0286(3) Uani 1 1 d . . .
H17A H 1.4301 1.0671 0.2170 0.043 Uiso 1 1 calc R . .
H17B H 1.5432 1.0876 0.1543 0.043 Uiso 1 1 calc R . .
H17C H 1.4969 0.9418 0.1939 0.043 Uiso 1 1 calc R . .
C18 C 1.36684(14) 0.83256(14) 0.05765(6) 0.0252(2) Uani 1 1 d . . .
H18A H 1.3951 0.7565 0.0756 0.038 Uiso 1 1 calc R . .
H18B H 1.4568 0.9064 0.0383 0.038 Uiso 1 1 calc R . .
H18C H 1.2795 0.7791 0.0192 0.038 Uiso 1 1 calc R . .
C19 C 1.26554(16) 1.03214(15) 0.09081(8) 0.0310(3) Uani 1 1 d . . .
H19A H 1.1743 0.9735 0.0548 0.047 Uiso 1 1 calc R . .
H19B H 1.3505 1.1042 0.0681 0.047 Uiso 1 1 calc R . .
H19C H 1.2380 1.0905 0.1309 0.047 Uiso 1 1 calc R . .
C20 C 1.03819(13) 0.50793(12) 0.09219(6) 0.0189(2) Uani 1 1 d . . .
H20A H 1.1318 0.5153 0.0683 0.023 Uiso 1 1 calc R . .
H20B H 0.9454 0.4355 0.0583 0.023 Uiso 1 1 calc R . .
C21 C 0.94610(16) 0.21879(14) 0.13297(7) 0.0282(3) Uani 1 1 d . . .
H21A H 0.9971 0.2020 0.0901 0.042 Uiso 1 1 calc R . .
H21B H 0.8350 0.1861 0.1186 0.042 Uiso 1 1 calc R . .
H21C H 0.9576 0.1580 0.1681 0.042 Uiso 1 1 calc R . .
C22 C 1.24065(14) 0.45648(16) 0.18984(7) 0.0298(3) Uani 1 1 d . . .
H22A H 1.2516 0.4043 0.2291 0.045 Uiso 1 1 calc R . .
H22B H 1.3080 0.5678 0.2034 0.045 Uiso 1 1 calc R . .
H22C H 1.2712 0.4141 0.1454 0.045 Uiso 1 1 calc R . .
Li1 Li 0.9110(2) 0.5859(2) 0.25274(10) 0.0209(4) Uani 1 1 d . . .
Li2 Li 1.0872(2) 0.8641(2) 0.24244(10) 0.0202(4) Uani 1 1 d . . .
N1 N 0.80074(10) 0.59661(10) 0.33685(5) 0.01601(17) Uani 1 1 d . . .
N2 N 1.08429(10) 0.80123(10) 0.34249(5) 0.01613(17) Uani 1 1 d . . .
N3 N 0.90586(10) 0.68391(10) 0.16300(5) 0.01602(17) Uani 1 1 d . . .
N4 N 1.19769(10) 0.81253(10) 0.15885(5) 0.01724(17) Uani 1 1 d . . .
P1 P 0.99195(3) 1.05051(3) 0.322930(15) 0.01791(6) Uani 1 1 d . . .
P2 P 1.03736(3) 0.42535(3) 0.174266(15) 0.01757(6) Uani 1 1 d . . .
S1 S 0.93051(3) 0.75275(3) 0.386810(13) 0.01480(6) Uani 1 1 d . . .
S2 S 1.03775(3) 0.69947(3) 0.107592(13) 0.01546(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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 C1 C4 104.83(8) . . ?
N1 C1 C2 112.64(9) . . ?
C4 C1 C2 108.80(9) . . ?
N1 C1 C3 112.53(9) . . ?
C4 C1 C3 108.95(9) . . ?
C2 C1 C3 108.91(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 105.41(8) . . ?
N2 C5 C7 111.89(9) . . ?
C8 C5 C7 109.63(9) . . ?
N2 C5 C6 112.98(9) . . ?
C8 C5 C6 108.27(9) . . ?
C7 C5 C6 108.53(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 S1 116.24(6) . . ?
P1 C9 H9A 108.2 . . ?
S1 C9 H9A 108.2 . . ?
P1 C9 H9B 108.2 . . ?
S1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C15 106.10(8) . . ?
N3 C12 C14 114.11(9) . . ?
C15 C12 C14 108.29(10) . . ?
N3 C12 C13 110.65(9) . . ?
C15 C12 C13 108.66(10) . . ?
C14 C12 C13 108.85(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 105.50(9) . . ?
N4 C16 C18 112.22(9) . . ?
C17 C16 C18 108.58(9) . . ?
N4 C16 C19 112.14(9) . . ?
C17 C16 C19 108.91(10) . . ?
C18 C16 C19 109.32(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 C20 P2 115.07(5) . . ?
S2 C20 H20A 108.5 . . ?
P2 C20 H20A 108.5 . . ?
S2 C20 H20B 108.5 . . ?
P2 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 Li1 N3 126.03(10) . . ?
N1 Li1 N2 71.93(7) . . ?
N3 Li1 N2 103.61(9) . . ?
N1 Li1 Li2 106.62(9) . . ?
N3 Li1 Li2 55.14(7) . . ?
N2 Li1 Li2 49.11(6) . . ?
N1 Li1 P2 144.95(10) . . ?
N3 Li1 P2 86.58(7) . . ?
N2 Li1 P2 116.60(8) . . ?
Li2 Li1 P2 102.86(8) . . ?
N4 Li2 N2 126.46(10) . . ?
N4 Li2 N3 73.69(7) . . ?
N2 Li2 N3 112.03(9) . . ?
N4 Li2 Li1 96.76(9) . . ?
N2 Li2 Li1 61.67(7) . . ?
N3 Li2 Li1 51.10(6) . . ?
N4 Li2 P1 152.46(10) . . ?
N2 Li2 P1 76.79(6) . . ?
N3 Li2 P1 114.07(8) . . ?
Li1 Li2 P1 108.57(8) . . ?
C1 N1 S1 116.43(7) . . ?
C1 N1 Li1 140.75(9) . . ?
S1 N1 Li1 100.05(7) . . ?
C5 N2 S1 112.01(7) . . ?
C5 N2 Li2 125.16(8) . . ?
S1 N2 Li2 122.73(7) . . ?
C5 N2 Li1 117.48(8) . . ?
S1 N2 Li1 82.93(6) . . ?
Li2 N2 Li1 69.23(7) . . ?
C12 N3 S2 114.51(7) . . ?
C12 N3 Li1 119.72(8) . . ?
S2 N3 Li1 118.44(7) . . ?
C12 N3 Li2 134.31(8) . . ?
S2 N3 Li2 88.69(6) . . ?
Li1 N3 Li2 73.75(8) . . ?
C16 N4 S2 113.46(7) . . ?
C16 N4 Li2 128.89(9) . . ?
S2 N4 Li2 94.28(7) . . ?
C10 P1 C9 101.61(6) . . ?
C10 P1 C11 99.35(6) . . ?
C9 P1 C11 97.24(5) . . ?
C10 P1 Li2 112.21(6) . . ?
C9 P1 Li2 96.36(5) . . ?
C11 P1 Li2 142.14(6) . . ?
C22 P2 C21 100.10(6) . . ?
C22 P2 C20 102.06(6) . . ?
C21 P2 C20 99.06(5) . . ?
C22 P2 Li1 124.51(6) . . ?
C21 P2 Li1 128.13(6) . . ?
C20 P2 Li1 96.18(5) . . ?
N1 S1 N2 104.74(5) . . ?
N1 S1 C9 106.38(5) . . ?
N2 S1 C9 100.60(5) . . ?
N4 S2 N3 102.24(5) . . ?
N4 S2 C20 105.39(5) . . ?
N3 S2 C20 104.04(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
C1 N1 1.4792(13) . ?
C1 C4 1.5264(15) . ?
C1 C2 1.5339(15) . ?
C1 C3 1.5344(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.4989(13) . ?
C5 C8 1.5275(15) . ?
C5 C7 1.5321(15) . ?
C5 C6 1.5374(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 P1 1.8403(11) . ?
C9 S1 1.8406(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 P1 1.8287(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P1 1.8417(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.4936(13) . ?
C12 C15 1.5235(15) . ?
C12 C14 1.5306(16) . ?
C12 C13 1.5322(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N4 1.4884(13) . ?
C16 C17 1.5244(16) . ?
C16 C18 1.5334(15) . ?
C16 C19 1.5362(16) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 S2 1.8329(11) . ?
C20 P2 1.8399(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 P2 1.8367(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 P2 1.8292(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Li1 N1 1.939(2) . ?
Li1 N3 2.065(2) . ?
Li1 N2 2.398(2) . ?
Li1 P2 2.6470(19) . ?
Li2 N4 2.032(2) . ?
Li2 N2 2.059(2) . ?
Li2 N3 2.177(2) . ?
Li2 P1 2.6425(19) . ?
N1 S1 1.6144(9) . ?
N2 S1 1.6351(9) . ?
N3 S2 1.6290(9) . ?
N4 S2 1.6163(9) . ?
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
N1 Li1 Li2 N4 174.63(9) . . . . ?
N3 Li1 Li2 N4 -62.67(7) . . . . ?
N2 Li1 Li2 N4 128.02(10) . . . . ?
P2 Li1 Li2 N4 13.82(10) . . . . ?
S1 Li1 Li2 N4 156.44(8) . . . . ?
N1 Li1 Li2 N2 46.61(9) . . . . ?
N3 Li1 Li2 N2 169.30(9) . . . . ?
P2 Li1 Li2 N2 -114.20(8) . . . . ?
S1 Li1 Li2 N2 28.42(4) . . . . ?
N1 Li1 Li2 N3 -122.69(11) . . . . ?
N2 Li1 Li2 N3 -169.30(9) . . . . ?
P2 Li1 Li2 N3 76.49(7) . . . . ?
S1 Li1 Li2 N3 -140.88(8) . . . . ?
N1 Li1 Li2 P1 -16.32(12) . . . . ?
N3 Li1 Li2 P1 106.37(8) . . . . ?
N2 Li1 Li2 P1 -62.94(7) . . . . ?
P2 Li1 Li2 P1 -177.14(6) . . . . ?
S1 Li1 Li2 P1 -34.51(7) . . . . ?
N1 Li1 Li2 S2 -155.55(9) . . . . ?
N3 Li1 Li2 S2 -32.86(4) . . . . ?
N2 Li1 Li2 S2 157.84(8) . . . . ?
P2 Li1 Li2 S2 43.63(6) . . . . ?
S1 Li1 Li2 S2 -173.74(6) . . . . ?
C4 C1 N1 S1 -175.76(7) . . . . ?
C2 C1 N1 S1 -57.62(11) . . . . ?
C3 C1 N1 S1 65.97(11) . . . . ?
C4 C1 N1 Li1 -19.37(17) . . . . ?
C2 C1 N1 Li1 98.77(15) . . . . ?
C3 C1 N1 Li1 -137.64(13) . . . . ?
N3 Li1 N1 C1 111.38(15) . . . . ?
N2 Li1 N1 C1 -154.68(13) . . . . ?
Li2 Li1 N1 C1 170.02(11) . . . . ?
P2 Li1 N1 C1 -43.9(3) . . . . ?
S1 Li1 N1 C1 -158.64(16) . . . . ?
N3 Li1 N1 S1 -89.98(12) . . . . ?
N2 Li1 N1 S1 3.96(5) . . . . ?
Li2 Li1 N1 S1 -31.34(10) . . . . ?
P2 Li1 N1 S1 114.75(16) . . . . ?
C8 C5 N2 S1 -173.12(7) . . . . ?
C7 C5 N2 S1 67.78(10) . . . . ?
C6 C5 N2 S1 -55.07(11) . . . . ?
C8 C5 N2 Li2 10.44(13) . . . . ?
C7 C5 N2 Li2 -108.66(11) . . . . ?
C6 C5 N2 Li2 128.49(11) . . . . ?
C8 C5 N2 Li1 93.40(10) . . . . ?
C7 C5 N2 Li1 -25.70(12) . . . . ?
C6 C5 N2 Li1 -148.55(9) . . . . ?
N4 Li2 N2 C5 33.08(17) . . . . ?
N3 Li2 N2 C5 118.63(10) . . . . ?
Li1 Li2 N2 C5 109.66(10) . . . . ?
P1 Li2 N2 C5 -130.46(9) . . . . ?
S2 Li2 N2 C5 80.61(14) . . . . ?
N4 Li2 N2 S1 -142.99(10) . . . . ?
N3 Li2 N2 S1 -57.44(12) . . . . ?
Li1 Li2 N2 S1 -66.41(8) . . . . ?
P1 Li2 N2 S1 53.47(8) . . . . ?
S2 Li2 N2 S1 -95.46(12) . . . . ?
N4 Li2 N2 Li1 -76.58(12) . . . . ?
N3 Li2 N2 Li1 8.97(8) . . . . ?
P1 Li2 N2 Li1 119.88(7) . . . . ?
S2 Li2 N2 Li1 -29.05(10) . . . . ?
N1 Li1 N2 C5 107.29(8) . . . . ?
N3 Li1 N2 C5 -128.82(9) . . . . ?
Li2 Li1 N2 C5 -119.80(10) . . . . ?
P2 Li1 N2 C5 -35.81(11) . . . . ?
S1 Li1 N2 C5 111.17(8) . . . . ?
N1 Li1 N2 S1 -3.88(5) . . . . ?
N3 Li1 N2 S1 120.01(8) . . . . ?
Li2 Li1 N2 S1 129.03(7) . . . . ?
P2 Li1 N2 S1 -146.98(8) . . . . ?
N1 Li1 N2 Li2 -132.90(9) . . . . ?
N3 Li1 N2 Li2 -9.02(8) . . . . ?
P2 Li1 N2 Li2 84.00(9) . . . . ?
S1 Li1 N2 Li2 -129.03(7) . . . . ?
C15 C12 N3 S2 -155.58(8) . . . . ?
C14 C12 N3 S2 -36.43(12) . . . . ?
C13 C12 N3 S2 86.73(10) . . . . ?
C15 C12 N3 Li1 54.78(12) . . . . ?
C14 C12 N3 Li1 173.92(10) . . . . ?
C13 C12 N3 Li1 -62.91(12) . . . . ?
C15 C12 N3 Li2 -41.37(15) . . . . ?
C14 C12 N3 Li2 77.77(14) . . . . ?
C13 C12 N3 Li2 -159.06(11) . . . . ?
N1 Li1 N3 C12 -46.51(16) . . . . ?
N2 Li1 N3 C12 -123.88(9) . . . . ?
Li2 Li1 N3 C12 -132.18(10) . . . . ?
P2 Li1 N3 C12 119.56(8) . . . . ?
S1 Li1 N3 C12 -88.02(11) . . . . ?
N1 Li1 N3 S2 165.02(10) . . . . ?
N2 Li1 N3 S2 87.64(8) . . . . ?
Li2 Li1 N3 S2 79.34(8) . . . . ?
P2 Li1 N3 S2 -28.91(8) . . . . ?
S1 Li1 N3 S2 123.51(8) . . . . ?
N1 Li1 N3 Li2 85.67(13) . . . . ?
N2 Li1 N3 Li2 8.30(7) . . . . ?
P2 Li1 N3 Li2 -108.26(7) . . . . ?
S1 Li1 N3 Li2 44.16(9) . . . . ?
N4 Li2 N3 C12 -130.89(10) . . . . ?
N2 Li2 N3 C12 105.77(12) . . . . ?
Li1 Li2 N3 C12 115.92(12) . . . . ?
P1 Li2 N3 C12 20.89(15) . . . . ?
S2 Li2 N3 C12 -123.89(12) . . . . ?
N4 Li2 N3 S2 -7.00(6) . . . . ?
N2 Li2 N3 S2 -130.34(9) . . . . ?
Li1 Li2 N3 S2 -120.19(7) . . . . ?
P1 Li2 N3 S2 144.78(7) . . . . ?
N4 Li2 N3 Li1 113.19(8) . . . . ?
N2 Li2 N3 Li1 -10.15(9) . . . . ?
P1 Li2 N3 Li1 -95.03(9) . . . . ?
S2 Li2 N3 Li1 120.19(7) . . . . ?
C17 C16 N4 S2 -178.61(8) . . . . ?
C18 C16 N4 S2 -60.54(11) . . . . ?
C19 C16 N4 S2 62.97(11) . . . . ?
C17 C16 N4 Li2 64.36(14) . . . . ?
C18 C16 N4 Li2 -177.57(10) . . . . ?
C19 C16 N4 Li2 -54.06(14) . . . . ?
N2 Li2 N4 C16 -122.31(12) . . . . ?
N3 Li2 N4 C16 132.04(10) . . . . ?
Li1 Li2 N4 C16 178.13(9) . . . . ?
P1 Li2 N4 C16 21.1(3) . . . . ?
S2 Li2 N4 C16 124.97(12) . . . . ?
N2 Li2 N4 S2 112.73(11) . . . . ?
N3 Li2 N4 S2 7.08(6) . . . . ?
Li1 Li2 N4 S2 53.17(8) . . . . ?
P1 Li2 N4 S2 -103.9(2) . . . . ?
S1 C9 P1 C10 -87.65(7) . . . . ?
S1 C9 P1 C11 171.21(7) . . . . ?
S1 C9 P1 Li2 26.63(8) . . . . ?
N4 Li2 P1 C10 -82.4(2) . . . . ?
N2 Li2 P1 C10 68.10(7) . . . . ?
N3 Li2 P1 C10 176.59(8) . . . . ?
Li1 Li2 P1 C10 121.72(8) . . . . ?
S2 Li2 P1 C10 -149.76(11) . . . . ?
N4 Li2 P1 C9 172.3(2) . . . . ?
N2 Li2 P1 C9 -37.22(7) . . . . ?
N3 Li2 P1 C9 71.27(9) . . . . ?
Li1 Li2 P1 C9 16.40(9) . . . . ?
S2 Li2 P1 C9 104.92(12) . . . . ?
N4 Li2 P1 C11 61.8(2) . . . . ?
N2 Li2 P1 C11 -147.71(8) . . . . ?
N3 Li2 P1 C11 -39.21(14) . . . . ?
Li1 Li2 P1 C11 -94.08(11) . . . . ?
S2 Li2 P1 C11 -5.56(18) . . . . ?
S2 C20 P2 C22 -103.27(7) . . . . ?
S2 C20 P2 C21 154.28(7) . . . . ?
S2 C20 P2 Li1 24.02(7) . . . . ?
N1 Li1 P2 C22 -90.23(18) . . . . ?
N3 Li1 P2 C22 109.58(8) . . . . ?
N2 Li1 P2 C22 6.07(12) . . . . ?
Li2 Li1 P2 C22 56.52(10) . . . . ?
S1 Li1 P2 C22 -27.07(16) . . . . ?
N1 Li1 P2 C21 53.9(2) . . . . ?
N3 Li1 P2 C21 -106.30(8) . . . . ?
N2 Li1 P2 C21 150.19(7) . . . . ?
Li2 Li1 P2 C21 -159.36(7) . . . . ?
S1 Li1 P2 C21 117.05(13) . . . . ?
N1 Li1 P2 C20 160.53(17) . . . . ?
N3 Li1 P2 C20 0.35(7) . . . . ?
N2 Li1 P2 C20 -103.17(8) . . . . ?
Li2 Li1 P2 C20 -52.72(8) . . . . ?
S1 Li1 P2 C20 -136.30(13) . . . . ?
C1 N1 S1 N2 159.38(7) . . . . ?
Li1 N1 S1 N2 -5.71(8) . . . . ?
C1 N1 S1 C9 -94.62(8) . . . . ?
Li1 N1 S1 C9 100.29(8) . . . . ?
C1 N1 S1 Li1 165.09(11) . . . . ?
C5 N2 S1 N1 -112.26(7) . . . . ?
Li2 N2 S1 N1 64.28(9) . . . . ?
Li1 N2 S1 N1 4.58(6) . . . . ?
C5 N2 S1 C9 137.50(7) . . . . ?
Li2 N2 S1 C9 -45.96(9) . . . . ?
Li1 N2 S1 C9 -105.66(6) . . . . ?
C5 N2 S1 Li1 -116.84(9) . . . . ?
Li2 N2 S1 Li1 59.70(9) . . . . ?
P1 C9 S1 N1 -107.63(7) . . . . ?
P1 C9 S1 N2 1.33(7) . . . . ?
P1 C9 S1 Li1 -61.05(8) . . . . ?
N3 Li1 S1 N1 112.96(12) . . . . ?
N2 Li1 S1 N1 -173.66(9) . . . . ?
Li2 Li1 S1 N1 149.08(10) . . . . ?
P2 Li1 S1 N1 -118.32(16) . . . . ?
N1 Li1 S1 N2 173.66(9) . . . . ?
N3 Li1 S1 N2 -73.38(9) . . . . ?
Li2 Li1 S1 N2 -37.26(6) . . . . ?
P2 Li1 S1 N2 55.34(12) . . . . ?
N1 Li1 S1 C9 -94.52(7) . . . . ?
N3 Li1 S1 C9 18.44(11) . . . . ?
N2 Li1 S1 C9 91.82(6) . . . . ?
Li2 Li1 S1 C9 54.56(7) . . . . ?
P2 Li1 S1 C9 147.17(12) . . . . ?
C16 N4 S2 N3 -145.25(7) . . . . ?
Li2 N4 S2 N3 -9.30(7) . . . . ?
C16 N4 S2 C20 106.25(8) . . . . ?
Li2 N4 S2 C20 -117.80(7) . . . . ?
C16 N4 S2 Li2 -135.95(11) . . . . ?
C12 N3 S2 N4 147.90(7) . . . . ?
Li1 N3 S2 N4 -62.04(9) . . . . ?
Li2 N3 S2 N4 8.66(7) . . . . ?
C12 N3 S2 C20 -102.58(8) . . . . ?
Li1 N3 S2 C20 47.48(9) . . . . ?
Li2 N3 S2 C20 118.18(7) . . . . ?
C12 N3 S2 Li2 139.25(10) . . . . ?
Li1 N3 S2 Li2 -70.69(9) . . . . ?
P2 C20 S2 N4 61.90(7) . . . . ?
P2 C20 S2 N3 -45.29(7) . . . . ?
P2 C20 S2 Li2 10.94(9) . . . . ?
N2 Li2 S2 N4 -98.25(13) . . . . ?
N3 Li2 S2 N4 -168.74(9) . . . . ?
Li1 Li2 S2 N4 -124.54(9) . . . . ?
P1 Li2 S2 N4 134.60(15) . . . . ?
N4 Li2 S2 N3 168.74(9) . . . . ?
N2 Li2 S2 N3 70.49(11) . . . . ?
Li1 Li2 S2 N3 44.20(6) . . . . ?
P1 Li2 S2 N3 -56.65(11) . . . . ?
N4 Li2 S2 C20 83.60(8) . . . . ?
N2 Li2 S2 C20 -14.65(14) . . . . ?
N3 Li2 S2 C20 -85.15(7) . . . . ?
Li1 Li2 S2 C20 -40.94(8) . . . . ?
P1 Li2 S2 C20 -141.80(11) . . . . ?
