# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Margret Meinholz'
_publ_contact_author_email       mmeinholz@chemie.uni-goettingen.de
loop_
_publ_author_name
'Dietmar Stalke'
'Margret Mainholz'

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 831541'
#TrackingRef 'p21c_b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H96 Li6 N12 O2 S4'
_chemical_formula_sum            'C42 H96 Li6 N12 O2 S4'
_chemical_formula_weight         971.19

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6080(9)
_cell_length_b                   14.0907(14)
_cell_length_c                   24.267(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.829(2)
_cell_angle_gamma                90.00
_cell_volume                     2900.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      25.6665

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC Mo micro source'
_diffrn_radiation_monochromator  'INCOATEC quazar mirror optics'
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56834
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.72
_reflns_number_total             5526
_reflns_number_gt                4483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex v2010.7-0'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS in SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL in SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.8993P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5526
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.7249(3) 0.26051(17) 1.01306(10) 0.0200(5) Uani 1 1 d . . .
C2 C 0.7930(3) 0.35505(18) 1.03852(11) 0.0271(6) Uani 1 1 d . . .
H2A H 0.7177 0.4063 1.0268 0.041 Uiso 1 1 calc R . .
H2B H 0.8925 0.3686 1.0256 0.041 Uiso 1 1 calc R . .
H2C H 0.8120 0.3503 1.0794 0.041 Uiso 1 1 calc R . .
C3 C 0.8440(3) 0.18169(18) 1.03266(11) 0.0264(6) Uani 1 1 d . . .
H3A H 0.8659 0.1802 1.0736 0.040 Uiso 1 1 calc R . .
H3B H 0.9420 0.1939 1.0184 0.040 Uiso 1 1 calc R . .
H3C H 0.8003 0.1204 1.0185 0.040 Uiso 1 1 calc R . .
C4 C 0.6981(3) 0.26857(18) 0.94920(10) 0.0255(6) Uani 1 1 d . . .
H4A H 0.6625 0.2073 0.9326 0.038 Uiso 1 1 calc R . .
H4B H 0.7970 0.2867 0.9371 0.038 Uiso 1 1 calc R . .
H4C H 0.6178 0.3169 0.9370 0.038 Uiso 1 1 calc R . .
C5 C 0.3877(3) 0.41668(16) 1.12133(10) 0.0213(5) Uani 1 1 d . . .
C6 C 0.3792(3) 0.39647(19) 1.18271(10) 0.0303(6) Uani 1 1 d . . .
H6A H 0.2928 0.3521 1.1849 0.045 Uiso 1 1 calc R . .
H6B H 0.3603 0.4559 1.2015 0.045 Uiso 1 1 calc R . .
H6C H 0.4789 0.3685 1.2011 0.045 Uiso 1 1 calc R . .
C7 C 0.5146(3) 0.49237(19) 1.11806(12) 0.0323(6) Uani 1 1 d . . .
H7A H 0.6165 0.4698 1.1380 0.048 Uiso 1 1 calc R . .
H7B H 0.4860 0.5513 1.1353 0.048 Uiso 1 1 calc R . .
H7C H 0.5220 0.5043 1.0788 0.048 Uiso 1 1 calc R . .
C8 C 0.2268(3) 0.45458(19) 1.09246(11) 0.0292(6) Uani 1 1 d . . .
H8A H 0.2301 0.4670 1.0529 0.044 Uiso 1 1 calc R . .
H8B H 0.2027 0.5136 1.1106 0.044 Uiso 1 1 calc R . .
H8C H 0.1450 0.4074 1.0954 0.044 Uiso 1 1 calc R . .
C9 C 0.2662(2) 0.26164(16) 0.99966(9) 0.0170(5) Uani 1 1 d . . .
H9A H 0.2649 0.1956 1.0135 0.020 Uiso 1 1 calc R . .
H9B H 0.1750 0.2954 1.0104 0.020 Uiso 1 1 calc R . .
C10 C 0.1746(3) 0.34746(17) 0.91425(11) 0.0252(5) Uani 1 1 d . . .
H10A H 0.0633 0.3481 0.9184 0.038 Uiso 1 1 calc R . .
H10B H 0.1822 0.3495 0.8744 0.038 Uiso 1 1 calc R . .
H10C H 0.2280 0.4029 0.9332 0.038 Uiso 1 1 calc R . .
C11 C 0.1903(2) 0.17289(17) 0.91188(10) 0.0189(5) Uani 1 1 d . . .
H11A H 0.0922 0.1865 0.8853 0.023 Uiso 1 1 calc R . .
H11B H 0.1641 0.1280 0.9403 0.023 Uiso 1 1 calc R . .
C12 C 0.3371(3) 0.18946(17) 0.83516(10) 0.0227(5) Uani 1 1 d . . .
H12A H 0.4116 0.1581 0.8147 0.034 Uiso 1 1 calc R . .
H12B H 0.3822 0.2496 0.8506 0.034 Uiso 1 1 calc R . .
H12C H 0.2381 0.2018 0.8096 0.034 Uiso 1 1 calc R . .
C13 C 0.2419(3) 0.03530(16) 0.85962(10) 0.0187(5) Uani 1 1 d . . .
H13A H 0.1442 0.0466 0.8324 0.022 Uiso 1 1 calc R . .
H13B H 0.2129 -0.0016 0.8911 0.022 Uiso 1 1 calc R . .
C14 C 0.2096(3) -0.16935(18) 0.76588(10) 0.0255(5) Uani 1 1 d . . .
C15 C 0.0817(3) -0.0984(2) 0.73996(11) 0.0322(6) Uani 1 1 d . . .
H15A H 0.0072 -0.0884 0.7657 0.048 Uiso 1 1 calc R . .
H15B H 0.0254 -0.1239 0.7045 0.048 Uiso 1 1 calc R . .
H15C H 0.1312 -0.0379 0.7331 0.048 Uiso 1 1 calc R . .
C16 C 0.1314(3) -0.26415(19) 0.77579(11) 0.0334(6) Uani 1 1 d . . .
H16A H 0.2121 -0.3094 0.7926 0.050 Uiso 1 1 calc R . .
H16B H 0.0767 -0.2893 0.7400 0.050 Uiso 1 1 calc R . .
H16C H 0.0553 -0.2543 0.8010 0.050 Uiso 1 1 calc R . .
C17 C 0.3256(4) -0.1845(2) 0.72472(11) 0.0355(6) Uani 1 1 d . . .
H17A H 0.3796 -0.1247 0.7198 0.053 Uiso 1 1 calc R . .
H17B H 0.2673 -0.2057 0.6886 0.053 Uiso 1 1 calc R . .
H17C H 0.4034 -0.2328 0.7397 0.053 Uiso 1 1 calc R . .
C18 C 0.6853(3) -0.03875(18) 0.85770(11) 0.0239(5) Uani 1 1 d . . .
C19 C 0.7129(4) -0.1317(2) 0.82933(17) 0.0556(10) Uani 1 1 d . . .
H19A H 0.6941 -0.1848 0.8534 0.083 Uiso 1 1 calc R . .
H19B H 0.8220 -0.1341 0.8227 0.083 Uiso 1 1 calc R . .
H19C H 0.6406 -0.1363 0.7936 0.083 Uiso 1 1 calc R . .
C20 C 0.8115(3) -0.0269(3) 0.91043(13) 0.0448(8) Uani 1 1 d . . .
H20A H 0.8018 -0.0785 0.9367 0.067 Uiso 1 1 calc R . .
H20B H 0.7966 0.0341 0.9282 0.067 Uiso 1 1 calc R . .
H20C H 0.9165 -0.0288 0.9000 0.067 Uiso 1 1 calc R . .
C21 C 0.7058(3) 0.0453(2) 0.81987(12) 0.0321(6) Uani 1 1 d . . .
H21A H 0.8104 0.0424 0.8091 0.048 Uiso 1 1 calc R . .
H21B H 0.6954 0.1047 0.8399 0.048 Uiso 1 1 calc R . .
H21C H 0.6247 0.0427 0.7862 0.048 Uiso 1 1 calc R . .
Li1 Li 0.5863(5) 0.2251(3) 1.12303(18) 0.0270(9) Uani 1 1 d . . .
Li2 Li 0.5109(5) 0.0968(3) 1.04552(17) 0.0218(8) Uani 1 1 d . . .
Li3 Li 0.5017(5) -0.0676(3) 1.06284(17) 0.0232(9) Uani 1 1 d . . .
N1 N 0.5748(2) 0.23202(13) 1.03290(8) 0.0172(4) Uani 1 1 d . . .
N2 N 0.4288(2) 0.32380(14) 1.09834(8) 0.0200(4) Uani 1 1 d . . .
N3 N 0.2497(2) 0.26041(13) 0.93926(8) 0.0181(4) Uani 1 1 d . . .
N4 N 0.3063(2) 0.12749(13) 0.88111(8) 0.0174(4) Uani 1 1 d . . .
N5 N 0.2910(2) -0.13911(14) 0.82241(8) 0.0201(4) Uani 1 1 d . . .
N6 N 0.5272(2) -0.03784(14) 0.87754(8) 0.0205(4) Uani 1 1 d . . .
O1 O 0.40821(16) 0.00315(11) 0.99430(7) 0.0190(4) Uani 1 1 d . . .
S1 S 0.44944(6) 0.31988(4) 1.03325(2) 0.01645(14) Uani 1 1 d . . .
S2 S 0.37681(7) -0.03609(4) 0.82571(2) 0.01889(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0123(11) 0.0228(12) 0.0250(13) 0.0026(10) 0.0038(9) -0.0025(9)
C2 0.0162(12) 0.0291(14) 0.0358(15) -0.0011(11) 0.0039(10) -0.0072(10)
C3 0.0111(11) 0.0291(14) 0.0392(15) 0.0063(12) 0.0051(10) 0.0000(10)
C4 0.0203(12) 0.0300(14) 0.0270(14) 0.0044(11) 0.0065(10) -0.0026(10)
C5 0.0213(12) 0.0186(12) 0.0230(13) -0.0034(10) 0.0007(10) 0.0012(9)
C6 0.0421(16) 0.0268(14) 0.0218(13) -0.0049(11) 0.0046(11) 0.0034(12)
C7 0.0276(14) 0.0244(14) 0.0450(17) -0.0078(12) 0.0062(12) -0.0027(11)
C8 0.0235(13) 0.0316(14) 0.0315(14) -0.0032(12) 0.0016(11) 0.0070(11)
C9 0.0117(10) 0.0196(12) 0.0199(12) 0.0007(9) 0.0034(9) -0.0018(9)
C10 0.0226(12) 0.0235(13) 0.0277(13) 0.0040(10) -0.0005(10) 0.0022(10)
C11 0.0117(10) 0.0244(12) 0.0202(12) -0.0020(10) 0.0019(9) 0.0000(9)
C12 0.0229(12) 0.0233(13) 0.0225(13) 0.0055(10) 0.0060(10) 0.0023(10)
C13 0.0131(11) 0.0230(12) 0.0197(12) -0.0003(10) 0.0021(9) 0.0002(9)
C14 0.0304(13) 0.0248(13) 0.0201(13) -0.0017(10) 0.0013(10) 0.0026(11)
C15 0.0319(14) 0.0378(16) 0.0235(14) 0.0000(12) -0.0048(11) 0.0044(12)
C16 0.0367(15) 0.0319(15) 0.0294(15) -0.0062(12) -0.0010(12) -0.0052(12)
C17 0.0504(17) 0.0329(15) 0.0251(14) -0.0021(12) 0.0120(12) 0.0058(13)
C18 0.0171(12) 0.0237(13) 0.0332(14) 0.0057(11) 0.0111(10) 0.0014(10)
C19 0.0396(18) 0.0349(17) 0.105(3) -0.0168(18) 0.050(2) -0.0068(14)
C20 0.0161(13) 0.075(2) 0.0446(18) 0.0244(17) 0.0075(12) 0.0069(14)
C21 0.0192(12) 0.0372(16) 0.0411(16) 0.0139(13) 0.0087(11) 0.0000(11)
Li1 0.026(2) 0.030(2) 0.024(2) 0.0018(18) -0.0010(17) 0.0037(18)
Li2 0.021(2) 0.021(2) 0.023(2) 0.0012(16) 0.0029(16) -0.0033(16)
Li3 0.020(2) 0.024(2) 0.025(2) 0.0070(17) 0.0019(17) 0.0000(16)
N1 0.0102(9) 0.0183(10) 0.0237(11) 0.0038(8) 0.0042(8) 0.0009(7)
N2 0.0217(10) 0.0191(10) 0.0184(10) -0.0007(8) 0.0013(8) 0.0025(8)
N3 0.0148(9) 0.0200(10) 0.0187(10) 0.0004(8) 0.0005(8) -0.0003(8)
N4 0.0130(9) 0.0207(10) 0.0189(10) 0.0015(8) 0.0038(8) 0.0005(8)
N5 0.0216(10) 0.0198(10) 0.0188(10) 0.0008(8) 0.0028(8) 0.0002(8)
N6 0.0117(9) 0.0280(11) 0.0229(10) 0.0057(9) 0.0059(8) 0.0031(8)
O1 0.0072(7) 0.0231(8) 0.0258(9) 0.0023(7) 0.0000(6) 0.0001(6)
S1 0.0119(3) 0.0180(3) 0.0188(3) 0.0013(2) 0.0009(2) -0.0007(2)
S2 0.0175(3) 0.0216(3) 0.0183(3) 0.0029(2) 0.0050(2) 0.0023(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.508(3) . ?
C1 C3 1.531(3) . ?
C1 C4 1.532(3) . ?
C1 C2 1.541(3) . ?
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 1.489(3) . ?
C5 C6 1.530(3) . ?
C5 C8 1.537(3) . ?
C5 C7 1.538(3) . ?
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 N3 1.448(3) . ?
C9 S1 1.840(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.469(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.452(3) . ?
C11 N4 1.489(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.475(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.473(3) . ?
C13 S2 1.834(2) . ?
C13 Li3 2.684(5) 3_657 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N5 1.492(3) . ?
C14 C16 1.533(4) . ?
C14 C15 1.539(3) . ?
C14 C17 1.543(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C19 1.517(4) . ?
C18 N6 1.519(3) . ?
C18 C21 1.527(3) . ?
C18 C20 1.540(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Li1 N2 1.963(5) . ?
Li1 N5 1.964(5) 3_657 ?
Li1 N1 2.175(5) . ?
Li1 S2 2.933(4) 3_657 ?
Li2 O1 1.906(4) 3_657 ?
Li2 O1 1.921(4) . ?
Li2 N1 2.021(4) . ?
Li2 N6 2.120(4) 3_657 ?
Li2 Li3 2.645(6) 3_657 ?
Li2 Li2 3.495(8) 3_657 ?
Li3 O1 1.928(4) 3_657 ?
Li3 O1 1.988(4) . ?
Li3 N6 2.118(5) 3_657 ?
Li3 N4 2.128(4) 3_657 ?
Li3 Li2 2.645(6) 3_657 ?
Li3 C13 2.684(5) 3_657 ?
N1 S1 1.6435(19) . ?
N2 S1 1.620(2) . ?
N4 Li3 2.128(4) 3_657 ?
N5 S2 1.625(2) . ?
N5 Li1 1.965(5) 3_657 ?
N6 S2 1.6438(19) . ?
N6 Li3 2.118(5) 3_657 ?
N6 Li2 2.120(4) 3_657 ?
O1 O1 1.560(3) 3_657 ?
O1 Li2 1.906(4) 3_657 ?
O1 Li3 1.928(4) 3_657 ?
S2 Li1 2.933(4) 3_657 ?

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 C3 105.79(18) . . ?
N1 C1 C4 110.71(18) . . ?
C3 C1 C4 110.2(2) . . ?
N1 C1 C2 112.94(19) . . ?
C3 C1 C2 108.29(19) . . ?
C4 C1 C2 108.8(2) . . ?
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 C6 104.79(19) . . ?
N2 C5 C8 112.83(19) . . ?
C6 C5 C8 108.6(2) . . ?
N2 C5 C7 111.9(2) . . ?
C6 C5 C7 109.4(2) . . ?
C8 C5 C7 109.1(2) . . ?
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 . . ?
N3 C9 S1 112.46(15) . . ?
N3 C9 H9A 109.1 . . ?
S1 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
S1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 N4 112.36(18) . . ?
N3 C11 H11A 109.1 . . ?
N4 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N4 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 S2 114.43(15) . . ?
N4 C13 Li3 52.19(13) . 3_657 ?
S2 C13 Li3 84.23(12) . 3_657 ?
N4 C13 H13A 108.7 . . ?
S2 C13 H13A 108.7 . . ?
Li3 C13 H13A 160.8 3_657 . ?
N4 C13 H13B 108.7 . . ?
S2 C13 H13B 108.7 . . ?
Li3 C13 H13B 80.5 3_657 . ?
H13A C13 H13B 107.6 . . ?
N5 C14 C16 104.7(2) . . ?
N5 C14 C15 112.4(2) . . ?
C16 C14 C15 109.1(2) . . ?
N5 C14 C17 112.4(2) . . ?
C16 C14 C17 109.3(2) . . ?
C15 C14 C17 108.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N6 111.7(2) . . ?
C19 C18 C21 110.7(2) . . ?
N6 C18 C21 112.69(19) . . ?
C19 C18 C20 109.1(3) . . ?
N6 C18 C20 106.2(2) . . ?
C21 C18 C20 106.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 Li1 N5 155.0(3) . 3_657 ?
N2 Li1 N1 75.56(16) . . ?
N5 Li1 N1 129.2(2) 3_657 . ?
N2 Li1 S2 142.4(2) . 3_657 ?
N5 Li1 S2 31.53(9) 3_657 3_657 ?
N1 Li1 S2 116.77(18) . 3_657 ?
O1 Li2 O1 48.10(12) 3_657 . ?
O1 Li2 N1 119.2(2) 3_657 . ?
O1 Li2 N1 131.0(2) . . ?
O1 Li2 N6 106.38(19) 3_657 3_657 ?
O1 Li2 N6 100.24(18) . 3_657 ?
N1 Li2 N6 126.1(2) . 3_657 ?
O1 Li2 Li3 48.52(14) 3_657 3_657 ?
O1 Li2 Li3 46.69(13) . 3_657 ?
N1 Li2 Li3 87.82(17) . 3_657 ?
N6 Li2 Li3 146.0(2) 3_657 3_657 ?
O1 Li2 Li2 24.15(7) 3_657 3_657 ?
O1 Li2 Li2 23.95(7) . 3_657 ?
N1 Li2 Li2 128.8(2) . 3_657 ?
N6 Li2 Li2 104.6(2) 3_657 3_657 ?
Li3 Li2 Li2 42.41(13) 3_657 3_657 ?
O1 Li3 O1 46.91(12) 3_657 . ?
O1 Li3 N6 105.6(2) 3_657 3_657 ?
O1 Li3 N6 98.16(19) . 3_657 ?
O1 Li3 N4 106.42(19) 3_657 3_657 ?
O1 Li3 N4 153.3(2) . 3_657 ?
N6 Li3 N4 90.60(17) 3_657 3_657 ?
O1 Li3 Li2 46.48(13) 3_657 3_657 ?
O1 Li3 Li2 45.91(13) . 3_657 ?
N6 Li3 Li2 143.0(2) 3_657 3_657 ?
N4 Li3 Li2 118.0(2) 3_657 3_657 ?
O1 Li3 C13 92.33(16) 3_657 3_657 ?
O1 Li3 C13 132.0(2) . 3_657 ?
N6 Li3 C13 65.19(13) 3_657 3_657 ?
N4 Li3 C13 33.15(9) 3_657 3_657 ?
Li2 Li3 C13 127.76(18) 3_657 3_657 ?
C1 N1 S1 113.59(15) . . ?
C1 N1 Li2 124.72(18) . . ?
S1 N1 Li2 120.89(15) . . ?
C1 N1 Li1 116.04(18) . . ?
S1 N1 Li1 86.90(14) . . ?
Li2 N1 Li1 76.82(17) . . ?
C5 N2 S1 117.90(16) . . ?
C5 N2 Li1 134.78(19) . . ?
S1 N2 Li1 95.09(16) . . ?
C9 N3 C11 116.06(18) . . ?
C9 N3 C10 111.61(19) . . ?
C11 N3 C10 115.13(18) . . ?
C13 N4 C12 111.09(18) . . ?
C13 N4 C11 108.19(17) . . ?
C12 N4 C11 110.31(18) . . ?
C13 N4 Li3 94.65(17) . 3_657 ?
C12 N4 Li3 119.83(18) . 3_657 ?
C11 N4 Li3 111.35(18) . 3_657 ?
C14 N5 S2 116.02(16) . . ?
C14 N5 Li1 123.9(2) . 3_657 ?
S2 N5 Li1 109.25(16) . 3_657 ?
C18 N6 S2 112.88(15) . . ?
C18 N6 Li3 115.99(18) . 3_657 ?
S2 N6 Li3 110.08(14) . 3_657 ?
C18 N6 Li2 123.87(18) . 3_657 ?
S2 N6 Li2 117.39(15) . 3_657 ?
Li3 N6 Li2 67.62(16) 3_657 3_657 ?
O1 O1 Li2 66.47(16) 3_657 3_657 ?
O1 O1 Li2 65.43(16) 3_657 . ?
Li2 O1 Li2 131.90(13) 3_657 . ?
O1 O1 Li3 68.56(16) 3_657 3_657 ?
Li2 O1 Li3 75.91(18) 3_657 3_657 ?
Li2 O1 Li3 86.83(18) . 3_657 ?
O1 O1 Li3 64.53(15) 3_657 . ?
Li2 O1 Li3 85.58(18) 3_657 . ?
Li2 O1 Li3 74.18(18) . . ?
Li3 O1 Li3 133.09(12) 3_657 . ?
N2 S1 N1 102.23(10) . . ?
N2 S1 C9 102.63(10) . . ?
N1 S1 C9 100.13(10) . . ?
N5 S2 N6 108.45(10) . . ?
N5 S2 C13 101.21(10) . . ?
N6 S2 C13 98.12(10) . . ?
N6 S2 Li1 69.38(11) . 3_657 ?
C13 S2 Li1 109.80(12) . 3_657 ?

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 N1 S1 162.59(16) . . . . ?
C4 C1 N1 S1 -78.0(2) . . . . ?
C2 C1 N1 S1 44.3(2) . . . . ?
C3 C1 N1 Li2 -27.6(3) . . . . ?
C4 C1 N1 Li2 91.8(3) . . . . ?
C2 C1 N1 Li2 -145.9(2) . . . . ?
C3 C1 N1 Li1 64.1(2) . . . . ?
C4 C1 N1 Li1 -176.5(2) . . . . ?
C2 C1 N1 Li1 -54.2(3) . . . . ?
O1 Li2 N1 C1 -25.1(3) 3_657 . . . ?
O1 Li2 N1 C1 -83.2(3) . . . . ?
N6 Li2 N1 C1 118.7(3) 3_657 . . . ?
Li3 Li2 N1 C1 -63.8(2) 3_657 . . . ?
Li2 Li2 N1 C1 -52.0(4) 3_657 . . . ?
O1 Li2 N1 S1 144.01(18) 3_657 . . . ?
O1 Li2 N1 S1 85.9(3) . . . . ?
N6 Li2 N1 S1 -72.1(3) 3_657 . . . ?
Li3 Li2 N1 S1 105.30(17) 3_657 . . . ?
Li2 Li2 N1 S1 117.1(3) 3_657 . . . ?
O1 Li2 N1 Li1 -137.8(3) 3_657 . . . ?
O1 Li2 N1 Li1 164.1(3) . . . . ?
N6 Li2 N1 Li1 6.0(2) 3_657 . . . ?
Li3 Li2 N1 Li1 -176.53(18) 3_657 . . . ?
Li2 Li2 N1 Li1 -164.7(3) 3_657 . . . ?
N2 Li1 N1 C1 117.94(18) . . . . ?
N5 Li1 N1 C1 -65.4(3) 3_657 . . . ?
S2 Li1 N1 C1 -100.2(2) 3_657 . . . ?
N2 Li1 N1 S1 3.13(12) . . . . ?
N5 Li1 N1 S1 179.8(3) 3_657 . . . ?
S2 Li1 N1 S1 144.95(16) 3_657 . . . ?
N2 Li1 N1 Li2 -119.60(18) . . . . ?
N5 Li1 N1 Li2 57.1(3) 3_657 . . . ?
S2 Li1 N1 Li2 22.22(18) 3_657 . . . ?
C6 C5 N2 S1 -179.35(16) . . . . ?
C8 C5 N2 S1 62.7(2) . . . . ?
C7 C5 N2 S1 -60.9(2) . . . . ?
C6 C5 N2 Li1 -47.5(3) . . . . ?
C8 C5 N2 Li1 -165.5(3) . . . . ?
C7 C5 N2 Li1 70.9(3) . . . . ?
N5 Li1 N2 C5 44.3(7) 3_657 . . . ?
N1 Li1 N2 C5 -141.8(2) . . . . ?
S2 Li1 N2 C5 102.9(4) 3_657 . . . ?
N5 Li1 N2 S1 -177.1(6) 3_657 . . . ?
N1 Li1 N2 S1 -3.18(13) . . . . ?
S2 Li1 N2 S1 -118.5(3) 3_657 . . . ?
S1 C9 N3 C11 138.50(16) . . . . ?
S1 C9 N3 C10 -86.9(2) . . . . ?
N4 C11 N3 C9 -117.8(2) . . . . ?
N4 C11 N3 C10 109.2(2) . . . . ?
S2 C13 N4 C12 64.0(2) . . . . ?
Li3 C13 N4 C12 124.5(2) 3_657 . . . ?
S2 C13 N4 C11 -174.79(15) . . . . ?
Li3 C13 N4 C11 -114.3(2) 3_657 . . . ?
S2 C13 N4 Li3 -60.51(19) . . . 3_657 ?
N3 C11 N4 C13 174.55(18) . . . . ?
N3 C11 N4 C12 -63.7(2) . . . . ?
N3 C11 N4 Li3 71.8(2) . . . 3_657 ?
C16 C14 N5 S2 -176.38(17) . . . . ?
C15 C14 N5 S2 -58.1(3) . . . . ?
C17 C14 N5 S2 65.0(2) . . . . ?
C16 C14 N5 Li1 43.3(3) . . . 3_657 ?
C15 C14 N5 Li1 161.6(2) . . . 3_657 ?
C17 C14 N5 Li1 -75.3(3) . . . 3_657 ?
C19 C18 N6 S2 -68.5(3) . . . . ?
C21 C18 N6 S2 56.8(3) . . . . ?
C20 C18 N6 S2 172.65(18) . . . . ?
C19 C18 N6 Li3 163.2(2) . . . 3_657 ?
C21 C18 N6 Li3 -71.5(3) . . . 3_657 ?
C20 C18 N6 Li3 44.3(3) . . . 3_657 ?
C19 C18 N6 Li2 83.7(3) . . . 3_657 ?
C21 C18 N6 Li2 -151.0(2) . . . 3_657 ?
C20 C18 N6 Li2 -35.2(3) . . . 3_657 ?
N1 Li2 O1 O1 95.0(3) . . . 3_657 ?
N6 Li2 O1 O1 -102.88(19) 3_657 . . 3_657 ?
Li3 Li2 O1 O1 67.84(16) 3_657 . . 3_657 ?
Li2 Li2 O1 O1 0.000(1) 3_657 . . 3_657 ?
O1 Li2 O1 Li2 0.0 3_657 . . 3_657 ?
N1 Li2 O1 Li2 95.0(3) . . . 3_657 ?
N6 Li2 O1 Li2 -102.88(19) 3_657 . . 3_657 ?
Li3 Li2 O1 Li2 67.84(16) 3_657 . . 3_657 ?
O1 Li2 O1 Li3 -67.84(16) 3_657 . . 3_657 ?
N1 Li2 O1 Li3 27.1(3) . . . 3_657 ?
N6 Li2 O1 Li3 -170.72(19) 3_657 . . 3_657 ?
Li2 Li2 O1 Li3 -67.84(16) 3_657 . . 3_657 ?
O1 Li2 O1 Li3 68.78(17) 3_657 . . . ?
N1 Li2 O1 Li3 163.8(3) . . . . ?
N6 Li2 O1 Li3 -34.11(17) 3_657 . . . ?
Li3 Li2 O1 Li3 136.62(12) 3_657 . . . ?
Li2 Li2 O1 Li3 68.78(17) 3_657 . . . ?
N6 Li3 O1 O1 103.81(19) 3_657 . . 3_657 ?
N4 Li3 O1 O1 -4.1(5) 3_657 . . 3_657 ?
Li2 Li3 O1 O1 -66.01(16) 3_657 . . 3_657 ?
C13 Li3 O1 O1 40.0(2) 3_657 . . 3_657 ?
O1 Li3 O1 Li2 66.01(16) 3_657 . . 3_657 ?
N6 Li3 O1 Li2 169.82(19) 3_657 . . 3_657 ?
N4 Li3 O1 Li2 61.9(5) 3_657 . . 3_657 ?
C13 Li3 O1 Li2 106.0(3) 3_657 . . 3_657 ?
O1 Li3 O1 Li2 -69.90(17) 3_657 . . . ?
N6 Li3 O1 Li2 33.91(17) 3_657 . . . ?
N4 Li3 O1 Li2 -74.0(5) 3_657 . . . ?
Li2 Li3 O1 Li2 -135.90(12) 3_657 . . . ?
C13 Li3 O1 Li2 -29.9(3) 3_657 . . . ?
O1 Li3 O1 Li3 0.0 3_657 . . 3_657 ?
N6 Li3 O1 Li3 103.81(19) 3_657 . . 3_657 ?
N4 Li3 O1 Li3 -4.1(5) 3_657 . . 3_657 ?
Li2 Li3 O1 Li3 -66.00(16) 3_657 . . 3_657 ?
C13 Li3 O1 Li3 40.0(2) 3_657 . . 3_657 ?
C5 N2 S1 N1 152.10(16) . . . . ?
Li1 N2 S1 N1 4.17(16) . . . . ?
C5 N2 S1 C9 -104.43(17) . . . . ?
Li1 N2 S1 C9 107.65(16) . . . . ?
C1 N1 S1 N2 -120.89(16) . . . . ?
Li2 N1 S1 N2 68.88(19) . . . . ?
Li1 N1 S1 N2 -3.76(15) . . . . ?
C1 N1 S1 C9 133.68(16) . . . . ?
Li2 N1 S1 C9 -36.55(19) . . . . ?
Li1 N1 S1 C9 -109.19(14) . . . . ?
N3 C9 S1 N2 173.13(16) . . . . ?
N3 C9 S1 N1 -81.77(17) . . . . ?
C14 N5 S2 N6 -150.94(16) . . . . ?
Li1 N5 S2 N6 -5.06(19) 3_657 . . . ?
C14 N5 S2 C13 106.48(17) . . . . ?
Li1 N5 S2 C13 -107.65(18) 3_657 . . . ?
C14 N5 S2 Li1 -145.9(3) . . . 3_657 ?
C18 N6 S2 N5 108.58(17) . . . . ?
Li3 N6 S2 N5 -120.06(16) 3_657 . . . ?
Li2 N6 S2 N5 -45.56(19) 3_657 . . . ?
C18 N6 S2 C13 -146.67(16) . . . . ?
Li3 N6 S2 C13 -15.31(17) 3_657 . . . ?
Li2 N6 S2 C13 59.19(18) 3_657 . . . ?
C18 N6 S2 Li1 105.16(19) . . . 3_657 ?
Li3 N6 S2 Li1 -123.48(17) 3_657 . . 3_657 ?
Li2 N6 S2 Li1 -48.98(17) 3_657 . . 3_657 ?
N4 C13 S2 N5 165.82(16) . . . . ?
Li3 C13 S2 N5 122.09(12) 3_657 . . . ?
N4 C13 S2 N6 55.07(18) . . . . ?
Li3 C13 S2 N6 11.34(12) 3_657 . . . ?
N4 C13 S2 Li1 126.00(17) . . . 3_657 ?
Li3 C13 S2 Li1 82.27(13) 3_657 . . 3_657 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058