#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332058
loop_
_publ_author_name
'Barrett, Anthony G. M.'
'Gray, Andrew A.'
'Hill, Michael S.'
'Hitchcock, Peter B.'
'Procopiou, Panayiotis A.'
'White, Andrew J. P.'
_publ_section_title
;
 Imino Sulfinamidines:  Synthesis and Coordination Chemistry of a
 Novel Class of Chiral Bidentate Ligands
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3352
_journal_page_last               3358
_journal_paper_doi               10.1021/ic052104m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C63 H94 I2 Li2 N6 O2 S2'
_chemical_formula_weight         1299.24
_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                92.793(5)
_cell_angle_beta                 96.704(5)
_cell_angle_gamma                100.416(5)
_cell_formula_units_Z            1
_cell_length_a                   8.7614(6)
_cell_length_b                   10.5627(7)
_cell_length_c                   18.4739(12)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6470
_cell_measurement_theta_min      4.1905
_cell_volume                     1665.7(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18867
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.97929
_exptl_absorpt_correction_T_min  0.85762
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         11075
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6213
_reflns_number_total             11075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052104msup1.cif
_cod_data_source_block           Compound_(LH.LiI.thf)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1665.71(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332058
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
I I 0.57484(2) 0.832256(17) 0.545308(10) 0.04260(8) Uani 1 1 d . . .
Li Li 0.3428(5) 0.9042(4) 0.4479(2) 0.0358(10) Uani 1 1 d . . .
N1 N 0.4873(3) 0.6371(2) 0.29010(12) 0.0338(5) Uani 1 1 d D . .
H1 H 0.406(2) 0.628(3) 0.2545(12) 0.051(9) Uiso 1 1 d D . .
S2 S 0.50980(8) 0.78296(6) 0.33274(3) 0.03122(14) Uani 1 1 d . . .
N3 N 0.3493(2) 0.8304(2) 0.34510(11) 0.0300(5) Uani 1 1 d . . .
C4 C 0.2365(3) 0.8231(2) 0.28473(13) 0.0293(5) Uani 1 1 d . . .
N5 N 0.2501(2) 0.76788(19) 0.22303(11) 0.0285(4) Uani 1 1 d . . .
C6 C 0.4735(3) 0.5248(2) 0.33690(15) 0.0361(6) Uani 1 1 d . . .
C7 C 0.3317(4) 0.5129(3) 0.37822(17) 0.0461(7) Uani 1 1 d . . .
H7A H 0.3449 0.5873 0.4137 0.069 Uiso 1 1 calc R . .
H7B H 0.3216 0.4334 0.4039 0.069 Uiso 1 1 calc R . .
H7C H 0.2373 0.5104 0.3436 0.069 Uiso 1 1 calc R . .
C8 C 0.4524(4) 0.4064(3) 0.28250(17) 0.0483(7) Uani 1 1 d . . .
H8A H 0.5448 0.4117 0.2568 0.072 Uiso 1 1 calc R . .
H8B H 0.3594 0.4043 0.2470 0.072 Uiso 1 1 calc R . .
H8C H 0.4395 0.3278 0.3090 0.072 Uiso 1 1 calc R . .
C9 C 0.6237(3) 0.5357(3) 0.38903(16) 0.0435(7) Uani 1 1 d . . .
H9A H 0.7128 0.5417 0.3610 0.065 Uiso 1 1 calc R . .
H9B H 0.6178 0.4592 0.4173 0.065 Uiso 1 1 calc R . .
H9C H 0.6373 0.6131 0.4223 0.065 Uiso 1 1 calc R . .
C10 C 0.5925(3) 0.8799(2) 0.26467(14) 0.0317(5) Uani 1 1 d . . .
C11 C 0.6662(3) 0.8314(3) 0.21041(15) 0.0367(6) Uani 1 1 d . . .
H11A H 0.6672 0.7417 0.2051 0.044 Uiso 1 1 calc R . .
C12 C 0.7387(4) 0.9143(3) 0.16378(18) 0.0482(7) Uani 1 1 d . . .
H12A H 0.7885 0.8812 0.1260 0.058 Uiso 1 1 calc R . .
C13 C 0.7391(4) 1.0452(3) 0.17175(17) 0.0473(7) Uani 1 1 d . . .
H13A H 0.7891 1.1019 0.1397 0.057 Uiso 1 1 calc R . .
C14 C 0.6664(4) 1.0926(3) 0.22657(17) 0.0463(7) Uani 1 1 d . . .
H14A H 0.6676 1.1827 0.2324 0.056 Uiso 1 1 calc R . .
C15 C 0.5925(3) 1.0117(3) 0.27282(15) 0.0383(6) Uani 1 1 d . . .
H15A H 0.5416 1.0452 0.3101 0.046 Uiso 1 1 calc R . .
C16 C 0.1010(4) 0.8853(3) 0.30119(16) 0.0491(8) Uani 1 1 d . . .
H16A H 0.1398 0.9761 0.3180 0.074 Uiso 1 1 calc R . .
H16B H 0.0490 0.8403 0.3394 0.074 Uiso 1 1 calc R . .
H16C H 0.0261 0.8798 0.2568 0.074 Uiso 1 1 calc R . .
C17 C 0.1357(3) 0.7587(2) 0.16099(13) 0.0292(5) Uani 1 1 d . . .
C18 C 0.1454(3) 0.8564(3) 0.11182(14) 0.0339(6) Uani 1 1 d . . .
C19 C 0.0390(3) 0.8376(3) 0.04842(14) 0.0415(7) Uani 1 1 d . . .
H19A H 0.0440 0.9025 0.0145 0.050 Uiso 1 1 calc R . .
C20 C -0.0736(4) 0.7271(3) 0.03371(16) 0.0450(7) Uani 1 1 d . . .
H20A H -0.1467 0.7175 -0.0093 0.054 Uiso 1 1 calc R . .
C21 C -0.0803(4) 0.6307(3) 0.08115(16) 0.0439(7) Uani 1 1 d . . .
H21A H -0.1579 0.5546 0.0706 0.053 Uiso 1 1 calc R . .
C22 C 0.0256(3) 0.6436(3) 0.14467(15) 0.0359(6) Uani 1 1 d . A .
C23 C 0.2677(3) 0.9786(3) 0.12592(17) 0.0460(7) Uani 1 1 d . . .
H23A H 0.3490 0.9636 0.1656 0.055 Uiso 1 1 calc R . .
C24 C 0.3493(5) 1.0140(4) 0.0597(2) 0.0715(11) Uani 1 1 d . . .
H24A H 0.4009 0.9438 0.0449 0.107 Uiso 1 1 calc R . .
H24B H 0.4276 1.0933 0.0720 0.107 Uiso 1 1 calc R . .
H24C H 0.2721 1.0278 0.0195 0.107 Uiso 1 1 calc R . .
C25 C 0.1999(5) 1.0927(3) 0.1524(2) 0.0752(12) Uani 1 1 d . . .
H25A H 0.2826 1.1699 0.1605 0.113 Uiso 1 1 calc R . .
H25B H 0.1571 1.0742 0.1982 0.113 Uiso 1 1 calc R . .
H25C H 0.1165 1.1076 0.1154 0.113 Uiso 1 1 calc R . .
C26 C 0.0212(3) 0.5340(3) 0.19545(16) 0.0411(7) Uani 1 1 d D . .
H26A H 0.1321 0.5351 0.2162 0.049 Uiso 0.78(3) 1 calc PR A 2
H26B H 0.1317 0.5369 0.2174 0.049 Uiso 0.22(3) 1 d PR A 1
C27 C -0.1169(17) 0.5247(11) 0.2374(8) 0.098(4) Uani 0.78(3) 1 d PDU A 1
H27A H -0.1101 0.6059 0.2666 0.147 Uiso 0.78(3) 1 calc PR A 1
H27B H -0.1171 0.4538 0.2697 0.147 Uiso 0.78(3) 1 calc PR A 1
H27C H -0.2137 0.5082 0.2031 0.147 Uiso 0.78(3) 1 calc PR A 1
C28 C 0.0240(18) 0.4059(6) 0.1553(4) 0.073(2) Uani 0.78(3) 1 d PD A 1
H28A H 0.1209 0.4122 0.1329 0.110 Uiso 0.78(3) 1 calc PR A 1
H28B H -0.0661 0.3845 0.1172 0.110 Uiso 0.78(3) 1 calc PR A 1
H28C H 0.0191 0.3382 0.1898 0.110 Uiso 0.78(3) 1 calc PR A 1
C27' C -0.069(2) 0.545(2) 0.2606(10) 0.044(6) Uiso 0.22(3) 1 d PD A 2
H27D H 0.0017 0.5920 0.3021 0.067 Uiso 0.22(3) 1 calc PR A 2
H27E H -0.1124 0.4583 0.2739 0.067 Uiso 0.22(3) 1 calc PR A 2
H27F H -0.1544 0.5913 0.2475 0.067 Uiso 0.22(3) 1 calc PR A 2
C28' C -0.040(3) 0.3995(16) 0.1565(12) 0.051(6) Uiso 0.22(3) 1 d PD A 2
H28D H 0.0375 0.3762 0.1269 0.077 Uiso 0.22(3) 1 calc PR A 2
H28E H -0.1380 0.4004 0.1248 0.077 Uiso 0.22(3) 1 calc PR A 2
H28F H -0.0602 0.3361 0.1929 0.077 Uiso 0.22(3) 1 calc PR A 2
O30 O 0.1447(2) 0.8491(2) 0.48815(11) 0.0470(5) Uani 1 1 d D . .
C31 C 0.0456(10) 0.7256(6) 0.4733(4) 0.0687(19) Uani 0.722(13) 1 d PD B 1
H31A H 0.0966 0.6683 0.4440 0.082 Uiso 0.722(13) 1 calc PR B 1
H31B H -0.0544 0.7344 0.4448 0.082 Uiso 0.722(13) 1 calc PR B 1
C32 C 0.0155(9) 0.6697(6) 0.5423(4) 0.0713(19) Uani 0.722(13) 1 d PD B 1
H32A H 0.0723 0.5976 0.5505 0.086 Uiso 0.722(13) 1 calc PR B 1
H32B H -0.0977 0.6368 0.5422 0.086 Uiso 0.722(13) 1 calc PR B 1
C33 C 0.0728(11) 0.7759(8) 0.5997(3) 0.078(2) Uani 0.722(13) 1 d PD B 1
H33A H 0.1653 0.7592 0.6314 0.093 Uiso 0.722(13) 1 calc PR B 1
H33B H -0.0099 0.7866 0.6305 0.093 Uiso 0.722(13) 1 calc PR B 1
C34 C 0.1145(12) 0.8913(8) 0.5586(3) 0.0571(17) Uani 0.722(13) 1 d PD B 1
H34A H 0.0274 0.9396 0.5539 0.069 Uiso 0.722(13) 1 calc PR B 1
H34B H 0.2085 0.9491 0.5847 0.069 Uiso 0.722(13) 1 calc PR B 1
C31' C 0.107(2) 0.7078(11) 0.4966(9) 0.055(4) Uiso 0.278(13) 1 d PD B 2
H31C H 0.1970 0.6659 0.4895 0.066 Uiso 0.278(13) 1 calc PR B 2
H31D H 0.0150 0.6652 0.4620 0.066 Uiso 0.278(13) 1 calc PR B 2
C32' C 0.072(2) 0.7054(17) 0.5737(10) 0.064(5) Uiso 0.278(13) 1 d PD B 2
H32C H -0.0217 0.6389 0.5768 0.077 Uiso 0.278(13) 1 calc PR B 2
H32D H 0.1613 0.6824 0.6051 0.077 Uiso 0.278(13) 1 calc PR B 2
C33' C 0.0450(17) 0.8337(15) 0.6001(9) 0.050(4) Uiso 0.278(13) 1 d PD B 2
H33C H 0.0793 0.8508 0.6532 0.060 Uiso 0.278(13) 1 calc PR B 2
H33D H -0.0670 0.8392 0.5901 0.060 Uiso 0.278(13) 1 calc PR B 2
C34' C 0.143(3) 0.9271(17) 0.5572(9) 0.049(5) Uiso 0.278(13) 1 d PD B 2
H34C H 0.0943 1.0034 0.5478 0.059 Uiso 0.278(13) 1 calc PR B 2
H34D H 0.2498 0.9561 0.5832 0.059 Uiso 0.278(13) 1 calc PR B 2
C40 C 0.3976(15) 0.6653(15) 0.0206(10) 0.071(6) Uiso 0.311(7) 1 d PDU C -1
H40A H 0.3690 0.6996 -0.0264 0.106 Uiso 0.311(7) 1 calc PR C -1
H40B H 0.4705 0.7323 0.0523 0.106 Uiso 0.311(7) 1 calc PR C -1
H40C H 0.3033 0.6384 0.0440 0.106 Uiso 0.311(7) 1 calc PR C -1
C41 C 0.4682(9) 0.5604(8) 0.0092(5) 0.039(2) Uiso 0.311(7) 1 d PGDU C -1
C42 C 0.5277(12) 0.5367(10) -0.0556(5) 0.063(6) Uiso 0.311(7) 1 d PGDU C -1
H42A H 0.5202 0.5933 -0.0937 0.076 Uiso 0.311(7) 1 calc PR C -1
C43 C 0.5981(13) 0.4301(12) -0.0647(5) 0.082(5) Uiso 0.311(7) 1 d PGDU C -1
H43A H 0.6387 0.4140 -0.1090 0.098 Uiso 0.311(7) 1 calc PR C -1
C44 C 0.6090(13) 0.3472(9) -0.0089(7) 0.102(9) Uiso 0.311(7) 1 d PGDU C -1
H44A H 0.6571 0.2744 -0.0151 0.123 Uiso 0.311(7) 1 calc PR C -1
C45 C 0.5495(13) 0.3709(10) 0.0559(6) 0.083(4) Uiso 0.311(7) 1 d PGDU C -1
H45A H 0.5569 0.3143 0.0940 0.100 Uiso 0.311(7) 1 calc PR C -1
C46 C 0.4791(11) 0.4775(11) 0.0650(4) 0.062(5) Uiso 0.311(7) 1 d PGDU C -1
H46A H 0.4384 0.4937 0.1093 0.074 Uiso 0.311(7) 1 calc PR C -1
C40' C 0.384(3) 0.607(3) 0.0694(18) 0.134(13) Uiso 0.189(7) 1 d PDU C -2
H40D H 0.4044 0.6955 0.0536 0.201 Uiso 0.189(7) 1 calc PR C -2
H40E H 0.4205 0.6087 0.1217 0.201 Uiso 0.189(7) 1 calc PR C -2
H40F H 0.2712 0.5729 0.0606 0.201 Uiso 0.189(7) 1 calc PR C -2
C41' C 0.4617(14) 0.5309(13) 0.0307(7) 0.031(3) Uiso 0.189(7) 1 d PGDU C -2
C42' C 0.5046(18) 0.5647(12) -0.0369(9) 0.065(6) Uiso 0.189(7) 1 d PGDU C -2
H42B H 0.4810 0.6415 -0.0564 0.078 Uiso 0.189(7) 1 calc PR C -2
C43' C 0.5821(19) 0.4860(18) -0.0760(6) 0.086(7) Uiso 0.189(7) 1 d PGDU C -2
H43B H 0.6114 0.5091 -0.1222 0.103 Uiso 0.189(7) 1 calc PR C -2
C44' C 0.6166(15) 0.3736(15) -0.0476(10) 0.043(5) Uiso 0.189(7) 1 d PGDU C -2
H44B H 0.6695 0.3198 -0.0743 0.052 Uiso 0.189(7) 1 calc PR C -2
C45' C 0.5736(18) 0.3398(11) 0.0200(10) 0.057(5) Uiso 0.189(7) 1 d PGDU C -2
H45B H 0.5972 0.2629 0.0395 0.068 Uiso 0.189(7) 1 calc PR C -2
C46' C 0.4962(18) 0.4184(16) 0.0591(6) 0.090(7) Uiso 0.189(7) 1 d PGDU C -2
H46B H 0.4668 0.3953 0.1053 0.107 Uiso 0.189(7) 1 calc PR C -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'
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
Li I Li 76.61(15) 2_676 .
O30 Li N3 115.3(2) . .
O30 Li I 111.33(18) . 2_676
N3 Li I 109.67(19) . 2_676
O30 Li I 105.93(19) . .
N3 Li I 110.47(18) . .
I Li I 103.39(15) 2_676 .
C6 N1 S2 116.79(17) . .
N3 S2 N1 115.08(12) . .
N3 S2 C10 106.14(11) . .
N1 S2 C10 99.81(11) . .
C4 N3 S2 117.56(17) . .
C4 N3 Li 127.7(2) . .
S2 N3 Li 114.68(17) . .
N5 C4 N3 122.0(2) . .
N5 C4 C16 125.6(2) . .
N3 C4 C16 112.4(2) . .
C4 N5 C17 122.7(2) . .
N1 C6 C9 109.3(2) . .
N1 C6 C7 112.6(2) . .
C9 C6 C7 111.1(2) . .
N1 C6 C8 104.3(2) . .
C9 C6 C8 110.4(2) . .
C7 C6 C8 108.8(2) . .
C11 C10 C15 120.2(3) . .
C11 C10 S2 123.0(2) . .
C15 C10 S2 116.6(2) . .
C10 C11 C12 119.6(3) . .
C13 C12 C11 120.4(3) . .
C14 C13 C12 119.5(3) . .
C15 C14 C13 120.9(3) . .
C14 C15 C10 119.4(3) . .
C22 C17 C18 120.5(2) . .
C22 C17 N5 118.8(2) . .
C18 C17 N5 120.2(2) . .
C19 C18 C17 118.1(3) . .
C19 C18 C23 120.0(3) . .
C17 C18 C23 121.9(2) . .
C20 C19 C18 121.5(3) . .
C21 C20 C19 120.1(3) . .
C20 C21 C22 120.6(3) . .
C21 C22 C17 119.1(3) . .
C21 C22 C26 120.2(3) . .
C17 C22 C26 120.8(2) . .
C18 C23 C24 112.9(3) . .
C18 C23 C25 112.1(3) . .
C24 C23 C25 109.0(3) . .
C27 C26 C28 111.3(5) . .
C27 C26 C22 111.0(3) . .
C28 C26 C22 112.4(3) . .
C27 C26 C27' 21.6(9) . .
C28 C26 C27' 122.7(11) . .
C22 C26 C27' 115.9(10) . .
C27 C26 C28' 92.2(9) . .
C28 C26 C28' 21.1(8) . .
C22 C26 C28' 113.9(10) . .
C27' C26 C28' 107.3(11) . .
C31 O30 C34 104.0(4) . .
C31 O30 C34' 120.1(7) . .
C34 O30 C34' 16.2(7) . .
C31 O30 C31' 28.0(6) . .
C34 O30 C31' 97.4(6) . .
C34' O30 C31' 112.4(9) . .
C31 O30 Li 125.2(3) . .
C34 O30 Li 124.4(4) . .
C34' O30 Li 110.4(8) . .
C31' O30 Li 113.6(6) . .
O30 C31 C32 109.3(5) . .
C31 C32 C33 105.6(4) . .
C32 C33 C34 104.2(5) . .
O30 C34 C33 108.0(5) . .
O30 C31' C32' 101.5(10) . .
C33' C32' C31' 110.3(12) . .
C32' C33' C34' 103.9(13) . .
O30 C34' C33' 102.8(11) . .
C40 C41 C42 121.9(7) . .
C40 C41 C46 118.1(7) . .
C42 C41 C46 120.0 . .
C41 C42 C43 120.0 . .
C42 C43 C44 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C40' C41' C42' 120.4(8) . .
C40' C41' C46' 119.6(8) . .
C42' C41' C46' 120.0 . .
C41' C42' C43' 120.0 . .
C44' C43' C42' 120.0 . .
C43' C44' C45' 120.0 . .
C44' C45' C46' 120.0 . .
C45' C46' C41' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I Li 2.739(5) 2_676
I Li 2.790(4) .
Li O30 1.970(5) .
Li N3 2.029(5) .
Li I 2.739(5) 2_676
N1 C6 1.497(3) .
N1 S2 1.664(2) .
S2 N3 1.612(2) .
S2 C10 1.796(3) .
N3 C4 1.390(3) .
C4 N5 1.283(3) .
C4 C16 1.510(4) .
N5 C17 1.419(3) .
C6 C9 1.520(4) .
C6 C7 1.522(4) .
C6 C8 1.535(4) .
C10 C11 1.380(4) .
C10 C15 1.393(4) .
C11 C12 1.383(4) .
C12 C13 1.382(4) .
C13 C14 1.378(4) .
C14 C15 1.372(4) .
C17 C22 1.404(4) .
C17 C18 1.405(4) .
C18 C19 1.392(4) .
C18 C23 1.512(4) .
C19 C20 1.379(4) .
C20 C21 1.373(4) .
C21 C22 1.393(4) .
C22 C26 1.523(4) .
C23 C24 1.516(5) .
C23 C25 1.520(5) .
C26 C27 1.502(7) .
C26 C28 1.517(5) .
C26 C27' 1.525(13) .
C26 C28' 1.537(13) .
O30 C31 1.425(5) .
O30 C34 1.425(5) .
O30 C34' 1.488(13) .
O30 C31' 1.490(12) .
C31 C32 1.463(7) .
C32 C33 1.480(7) .
C33 C34 1.481(8) .
C31' C32' 1.490(13) .
C32' C33' 1.488(13) .
C33' C34' 1.503(13) .
C40 C41 1.382(15) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C40' C41' 1.38(4) .
C41' C42' 1.3900 .
C41' C46' 1.3900 .
C42' C43' 1.3900 .
C43' C44' 1.3900 .
C44' C45' 1.3900 .
C45' C46' 1.3900 .
