#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/65/1556506.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_1556506
loop_
_publ_author_name
'Gietz, T.'
'Boere, R.T.'
_publ_section_title
;
 Backbone-Substituted beta-Ketoimines and Ketoiminate Clusters: Transoid
 Li2O2 Squares and D2-Symmetric Li4O4 Cubanes. Synthesis, Crystallography
 and DFT Calculations
;
_journal_name_full               Inorganics
_journal_page_first              30
_journal_paper_doi               10.3390/inorganics5020030
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C56 H72 Li4 N4 O4, C7 H8'
_chemical_formula_sum            'C63 H80 Li4 N4 O4'
_chemical_formula_weight         985.07
_chemical_name_systematic
; 
 tetrakis(lithio 2-(2,4,6-trimethylphenylamino)pent-2-en-4-one)  
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7530(9)
_cell_length_b                   18.3062(13)
_cell_length_c                   24.0904(17)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.22
_cell_volume                     6065.1(7)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'IUCr publCIF (Westrip, 2007)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker ApexII CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70155
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.69
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0386
_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)+(0.0613P)²+0.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                6488
_reflns_number_total             7604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorganics-2017-5-30.cif
_cod_data_source_block           Complex_3b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1556506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O1 O 0.41088(10) 0.61931(7) 0.93113(6) 0.0310(3) Uani 1 1 d . . .
O2 O 0.35418(10) 0.51048(7) 0.84991(5) 0.0308(3) Uani 1 1 d . . .
O3 O 0.21584(10) 0.57486(7) 0.92538(6) 0.0312(3) Uani 1 1 d . . .
O4 O 0.35649(10) 0.47195(7) 0.96407(6) 0.0310(3) Uani 1 1 d . . .
N1 N 0.58839(12) 0.53776(9) 0.92450(7) 0.0308(4) Uani 1 1 d . . .
N2 N 0.30902(13) 0.64743(9) 0.79529(7) 0.0334(4) Uani 1 1 d . . .
N3 N 0.12149(13) 0.44079(9) 0.89532(7) 0.0342(4) Uani 1 1 d . . .
N4 N 0.33275(13) 0.55662(9) 1.06373(7) 0.0311(4) Uani 1 1 d . . .
C1 C 0.73360(16) 0.60853(13) 0.95230(11) 0.0451(6) Uani 1 1 d . . .
H1A H 0.7696 0.5662 0.9383 0.054 Uiso 1 1 calc R . .
H1B H 0.7420 0.6120 0.9926 0.054 Uiso 1 1 calc R . .
H1C H 0.7584 0.6531 0.9347 0.054 Uiso 1 1 calc R . .
C2 C 0.62667(15) 0.59981(11) 0.93887(8) 0.0325(4) Uani 1 1 d . . .
C3 C 0.56995(15) 0.66560(11) 0.94466(9) 0.0349(4) Uani 1 1 d . . .
H3 H 0.6054 0.7094 0.9510 0.042 Uiso 1 1 calc R . .
C4 C 0.47102(16) 0.67219(10) 0.94209(8) 0.0314(4) Uani 1 1 d . . .
C5 C 0.42318(19) 0.74512(12) 0.95417(10) 0.0441(5) Uani 1 1 d . . .
H5A H 0.3857 0.7416 0.9887 0.053 Uiso 1 1 calc R . .
H5B H 0.3796 0.7581 0.9235 0.053 Uiso 1 1 calc R . .
H5C H 0.4733 0.7828 0.9581 0.053 Uiso 1 1 calc R . .
C6 C 0.64539(14) 0.47255(11) 0.92062(8) 0.0305(4) Uani 1 1 d . . .
C7 C 0.66654(15) 0.44542(11) 0.86772(9) 0.0322(4) Uani 1 1 d . . .
C8 C 0.71547(16) 0.37848(11) 0.86285(10) 0.0372(5) Uani 1 1 d . . .
H8 H 0.7298 0.3600 0.8269 0.045 Uiso 1 1 calc R . .
C9 C 0.74320(16) 0.33894(12) 0.90874(10) 0.0407(5) Uani 1 1 d . . .
C10 C 0.71962(17) 0.36665(12) 0.96114(10) 0.0400(5) Uani 1 1 d . . .
H10 H 0.7374 0.3395 0.9932 0.048 Uiso 1 1 calc R . .
C11 C 0.67088(16) 0.43278(12) 0.96799(9) 0.0356(4) Uani 1 1 d . . .
C12 C 0.63976(18) 0.48806(12) 0.81645(9) 0.0401(5) Uani 1 1 d . . .
H12A H 0.6410 0.4556 0.7841 0.048 Uiso 1 1 calc R . .
H12B H 0.6865 0.5278 0.8111 0.048 Uiso 1 1 calc R . .
H12C H 0.5743 0.5085 0.8208 0.048 Uiso 1 1 calc R . .
C13 C 0.6453(2) 0.45987(14) 1.02552(9) 0.0467(6) Uani 1 1 d . . .
H13A H 0.5745 0.4626 1.0293 0.056 Uiso 1 1 calc R . .
H13B H 0.6734 0.5085 1.0312 0.056 Uiso 1 1 calc R . .
H13C H 0.6715 0.4261 1.0533 0.056 Uiso 1 1 calc R . .
C14 C 0.8003(2) 0.26869(13) 0.90281(13) 0.0597(7) Uani 1 1 d . . .
H14A H 0.8119 0.2588 0.8634 0.072 Uiso 1 1 calc R . .
H14B H 0.7633 0.2283 0.9191 0.072 Uiso 1 1 calc R . .
H14C H 0.8628 0.2735 0.9221 0.072 Uiso 1 1 calc R . .
C15 C 0.3931(2) 0.41016(12) 0.79098(11) 0.0474(6) Uani 1 1 d . . .
H15A H 0.3380 0.3804 0.8033 0.057 Uiso 1 1 calc R . .
H15B H 0.4506 0.3979 0.8131 0.057 Uiso 1 1 calc R . .
H15C H 0.4063 0.4004 0.7517 0.057 Uiso 1 1 calc R . .
C16 C 0.36887(15) 0.49059(11) 0.79853(9) 0.0329(4) Uani 1 1 d . . .
C17 C 0.36313(17) 0.53525(12) 0.75343(8) 0.0376(5) Uani 1 1 d . . .
H17 H 0.3797 0.5136 0.7189 0.045 Uiso 1 1 calc R . .
C18 C 0.33517(16) 0.61121(12) 0.75138(8) 0.0365(5) Uani 1 1 d . . .
C19 C 0.3367(2) 0.64605(14) 0.69435(9) 0.0479(6) Uani 1 1 d . . .
H19A H 0.3672 0.6943 0.6967 0.057 Uiso 1 1 calc R . .
H19B H 0.2700 0.6512 0.6806 0.057 Uiso 1 1 calc R . .
H19C H 0.3740 0.6152 0.6688 0.057 Uiso 1 1 calc R . .
C20 C 0.27525(16) 0.72101(11) 0.79034(8) 0.0325(4) Uani 1 1 d . . .
C21 C 0.33986(17) 0.77922(12) 0.79909(8) 0.0372(5) Uani 1 1 d . . .
C22 C 0.30227(19) 0.85009(12) 0.80057(9) 0.0431(5) Uani 1 1 d . . .
H22 H 0.3452 0.8897 0.8077 0.052 Uiso 1 1 calc R . .
C23 C 0.2045(2) 0.86468(12) 0.79206(10) 0.0452(6) Uani 1 1 d . . .
C24 C 0.14312(19) 0.80658(13) 0.78239(9) 0.0430(5) Uani 1 1 d . . .
H24 H 0.0762 0.8158 0.7757 0.052 Uiso 1 1 calc R . .
C25 C 0.17624(17) 0.73456(12) 0.78209(9) 0.0370(5) Uani 1 1 d . . .
C26 C 0.10649(18) 0.67237(14) 0.77293(11) 0.0486(6) Uani 1 1 d . . .
H26A H 0.1100 0.6386 0.8044 0.058 Uiso 1 1 calc R . .
H26B H 0.1239 0.6465 0.7387 0.058 Uiso 1 1 calc R . .
H26C H 0.0402 0.6916 0.7697 0.058 Uiso 1 1 calc R . .
C27 C 0.44725(18) 0.76587(14) 0.80479(11) 0.0474(6) Uani 1 1 d . . .
H27A H 0.4794 0.8109 0.8170 0.057 Uiso 1 1 calc R . .
H27B H 0.4740 0.7508 0.7689 0.057 Uiso 1 1 calc R . .
H27C H 0.4585 0.7273 0.8322 0.057 Uiso 1 1 calc R . .
C28 C 0.1674(3) 0.94271(14) 0.79313(14) 0.0667(8) Uani 1 1 d . . .
H28A H 0.1661 0.9622 0.7553 0.080 Uiso 1 1 calc R . .
H28B H 0.2105 0.9727 0.8162 0.080 Uiso 1 1 calc R . .
H28C H 0.1015 0.9436 0.8087 0.080 Uiso 1 1 calc R . .
C29 C 0.11522(19) 0.67790(12) 0.94179(12) 0.0486(6) Uani 1 1 d . . .
H29A H 0.1453 0.7080 0.9129 0.058 Uiso 1 1 calc R . .
H29B H 0.1471 0.6875 0.9774 0.058 Uiso 1 1 calc R . .
H29C H 0.0460 0.6900 0.9446 0.058 Uiso 1 1 calc R . .
C30 C 0.12642(15) 0.59817(11) 0.92702(9) 0.0332(4) Uani 1 1 d . . .
C31 C 0.04649(16) 0.55681(13) 0.91547(11) 0.0422(5) Uani 1 1 d . . .
H31 H -0.0145 0.5808 0.9182 0.051 Uiso 1 1 calc R . .
C32 C 0.04368(16) 0.48071(13) 0.89955(10) 0.0405(5) Uani 1 1 d . . .
C33 C -0.05689(19) 0.45076(16) 0.88857(14) 0.0597(7) Uani 1 1 d . . .
H33A H -0.0520 0.3996 0.8771 0.072 Uiso 1 1 calc R . .
H33B H -0.0880 0.4792 0.8590 0.072 Uiso 1 1 calc R . .
H33C H -0.0960 0.4541 0.9225 0.072 Uiso 1 1 calc R . .
C34 C 0.11253(15) 0.36539(11) 0.87965(9) 0.0337(4) Uani 1 1 d . . .
C35 C 0.11511(16) 0.34588(11) 0.82371(9) 0.0354(4) Uani 1 1 d . . .
C36 C 0.11186(17) 0.27173(12) 0.80998(9) 0.0386(5) Uani 1 1 d . . .
H36 H 0.1135 0.2580 0.7720 0.046 Uiso 1 1 calc R . .
C37 C 0.10633(16) 0.21757(12) 0.85016(10) 0.0388(5) Uani 1 1 d . . .
C38 C 0.10406(17) 0.23889(12) 0.90535(10) 0.0402(5) Uani 1 1 d . . .
H38 H 0.1000 0.2024 0.9333 0.048 Uiso 1 1 calc R . .
C39 C 0.10757(16) 0.31202(12) 0.92127(9) 0.0374(5) Uani 1 1 d . . .
C40 C 0.1051(2) 0.33294(15) 0.98190(10) 0.0524(6) Uani 1 1 d . . .
H40A H 0.1067 0.2887 1.0048 0.063 Uiso 1 1 calc R . .
H40B H 0.0453 0.3603 0.9897 0.063 Uiso 1 1 calc R . .
H40C H 0.1616 0.3634 0.9906 0.063 Uiso 1 1 calc R . .
C41 C 0.1192(2) 0.40340(13) 0.77847(10) 0.0458(6) Uani 1 1 d . . .
H41A H 0.1338 0.3800 0.7428 0.055 Uiso 1 1 calc R . .
H41B H 0.1701 0.4390 0.7872 0.055 Uiso 1 1 calc R . .
H41C H 0.0563 0.4284 0.7761 0.055 Uiso 1 1 calc R . .
C42 C 0.1066(2) 0.13734(12) 0.83440(11) 0.0497(6) Uani 1 1 d . . .
H42A H 0.1735 0.1189 0.8348 0.060 Uiso 1 1 calc R . .
H42B H 0.0791 0.1315 0.7971 0.060 Uiso 1 1 calc R . .
H42C H 0.0674 0.1097 0.8611 0.060 Uiso 1 1 calc R . .
C43 C 0.4042(2) 0.34828(12) 0.97490(10) 0.0491(6) Uani 1 1 d . . .
H43A H 0.4590 0.3552 0.9494 0.059 Uiso 1 1 calc R . .
H43B H 0.3488 0.3280 0.9545 0.059 Uiso 1 1 calc R . .
H43C H 0.4232 0.3146 1.0046 0.059 Uiso 1 1 calc R . .
C44 C 0.37612(15) 0.42082(10) 0.99976(9) 0.0322(4) Uani 1 1 d . . .
C45 C 0.37361(17) 0.42889(11) 1.05628(9) 0.0364(5) Uani 1 1 d . . .
H45 H 0.3855 0.3861 1.0775 0.044 Uiso 1 1 calc R . .
C46 C 0.35498(15) 0.49477(11) 1.08723(8) 0.0328(4) Uani 1 1 d . . .
C47 C 0.36451(19) 0.48849(13) 1.14977(9) 0.0431(5) Uani 1 1 d . . .
H47A H 0.3042 0.5051 1.1674 0.052 Uiso 1 1 calc R . .
H47B H 0.4188 0.5189 1.1625 0.052 Uiso 1 1 calc R . .
H47C H 0.3767 0.4374 1.1599 0.052 Uiso 1 1 calc R . .
C48 C 0.32196(17) 0.62056(11) 1.09696(8) 0.0336(4) Uani 1 1 d . . .
C49 C 0.22857(19) 0.64349(15) 1.11285(9) 0.0471(6) Uani 1 1 d . . .
C50 C 0.2201(2) 0.71010(17) 1.14118(10) 0.0605(8) Uani 1 1 d . . .
H50 H 0.1574 0.7263 1.1523 0.073 Uiso 1 1 calc R . .
C51 C 0.2999(3) 0.75301(14) 1.15352(10) 0.0582(8) Uani 1 1 d . . .
C52 C 0.3909(2) 0.72880(12) 1.13753(9) 0.0489(6) Uani 1 1 d . . .
H52 H 0.4462 0.7579 1.1459 0.059 Uiso 1 1 calc R . .
C53 C 0.40391(18) 0.66287(11) 1.10938(8) 0.0358(5) Uani 1 1 d . . .
C54 C 0.50355(17) 0.63837(13) 1.09212(10) 0.0415(5) Uani 1 1 d . . .
H54A H 0.5520 0.6734 1.1055 0.050 Uiso 1 1 calc R . .
H54B H 0.5068 0.6355 1.0515 0.050 Uiso 1 1 calc R . .
H54C H 0.5170 0.5901 1.1080 0.050 Uiso 1 1 calc R . .
C55 C 0.1415(2) 0.5975(2) 1.09960(13) 0.0672(8) Uani 1 1 d . . .
H55A H 0.1449 0.5517 1.1206 0.081 Uiso 1 1 calc R . .
H55B H 0.1405 0.5868 1.0598 0.081 Uiso 1 1 calc R . .
H55C H 0.0822 0.6240 1.1098 0.081 Uiso 1 1 calc R . .
C56 C 0.2868(3) 0.82602(17) 1.18277(13) 0.0932(14) Uani 1 1 d . . .
H56A H 0.3418 0.8580 1.1740 0.112 Uiso 1 1 calc R . .
H56B H 0.2838 0.8181 1.2230 0.112 Uiso 1 1 calc R . .
H56C H 0.2262 0.8489 1.1702 0.112 Uiso 1 1 calc R . .
Li1 Li 0.4470(2) 0.52047(18) 0.91246(14) 0.0314(7) Uani 1 1 d . . .
Li2 Li 0.3148(3) 0.60716(18) 0.87162(14) 0.0315(7) Uani 1 1 d . . .
Li3 Li 0.2559(2) 0.47809(18) 0.90556(14) 0.0319(7) Uani 1 1 d . . .
Li4 Li 0.3186(3) 0.57012(18) 0.98219(13) 0.0318(7) Uani 1 1 d . . .
C1S C 0.4195(6) 0.0200(5) 0.9347(4) 0.131(3) Uani 0.784(7) 1 d PD A 1
H1S1 H 0.4023 -0.0274 0.9187 0.197 Uiso 0.784(7) 1 calc PR A 1
H1S2 H 0.3782 0.0297 0.9670 0.197 Uiso 0.784(7) 1 calc PR A 1
H1S3 H 0.4878 0.0194 0.9463 0.197 Uiso 0.784(7) 1 calc PR A 1
C2S C 0.4046(3) 0.0788(3) 0.8922(2) 0.0784(16) Uani 0.784(7) 1 d PD A 1
C3S C 0.4138(7) 0.0619(4) 0.8370(3) 0.0794(17) Uani 0.784(7) 1 d PDU A 1
H3S H 0.4285 0.0133 0.8260 0.095 Uiso 0.784(7) 1 calc PR A 1
C4S C 0.4014(7) 0.1163(3) 0.7966(2) 0.0809(18) Uani 0.784(7) 1 d PDU A 1
H4S H 0.4105 0.1048 0.7585 0.097 Uiso 0.784(7) 1 calc PR A 1
C5S C 0.3762(4) 0.1860(3) 0.8119(2) 0.0746(14) Uani 0.784(7) 1 d PDU A 1
H5S H 0.3652 0.2223 0.7845 0.090 Uiso 0.784(7) 1 calc PR A 1
C6S C 0.3671(4) 0.2028(4) 0.8668(2) 0.0850(17) Uani 0.784(7) 1 d PDU A 1
H6S H 0.3519 0.2514 0.8775 0.102 Uiso 0.784(7) 1 calc PR A 1
C7S C 0.3793(5) 0.1518(4) 0.9054(3) 0.081(2) Uani 0.784(7) 1 d PDU A 1
H7S H 0.3708 0.1648 0.9433 0.097 Uiso 0.784(7) 1 calc PR A 1
C8S C 0.3817(18) 0.2313(12) 0.8366(12) 0.137(11) Uani 0.216(7) 1 d PDU A 2
H8S1 H 0.4124 0.2646 0.8633 0.206 Uiso 0.216(7) 1 calc PR A 2
H8S2 H 0.3124 0.2430 0.8334 0.206 Uiso 0.216(7) 1 calc PR A 2
H8S3 H 0.4129 0.2368 0.8003 0.206 Uiso 0.216(7) 1 calc PR A 2
C9S C 0.3929(9) 0.1559(9) 0.8559(7) 0.080(5) Uani 0.216(7) 1 d PDU A 2
C10S C 0.412(2) 0.0988(12) 0.8196(8) 0.087(7) Uani 0.216(7) 1 d PDU A 2
H10S H 0.4131 0.1075 0.7807 0.104 Uiso 0.216(7) 1 calc PR A 2
C11S C 0.428(2) 0.0284(11) 0.8402(9) 0.103(9) Uani 0.216(7) 1 d PDU A 2
H11S H 0.4496 -0.0098 0.8164 0.124 Uiso 0.216(7) 1 calc PR A 2
C12S C 0.4122(15) 0.0162(13) 0.8954(8) 0.099(6) Uani 0.216(7) 1 d PDU A 2
H12S H 0.4155 -0.0326 0.9088 0.118 Uiso 0.216(7) 1 calc PR A 2
C13S C 0.3924(16) 0.0690(13) 0.9314(8) 0.110(7) Uani 0.216(7) 1 d PDU A 2
H13S H 0.3823 0.0591 0.9696 0.132 Uiso 0.216(7) 1 calc PR A 2
C14S C 0.387(2) 0.1349(15) 0.9116(8) 0.124(12) Uani 0.216(7) 1 d PDU A 2
H14S H 0.3793 0.1730 0.9380 0.149 Uiso 0.216(7) 1 calc PR 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'
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
C4 O1 Li1 125.56(16) . .
C4 O1 Li2 131.38(16) . .
Li1 O1 Li2 84.08(15) . .
C4 O1 Li4 128.24(16) . .
Li1 O1 Li4 83.32(15) . .
Li2 O1 Li4 88.33(15) . .
C16 O2 Li2 123.91(16) . .
C16 O2 Li1 130.25(16) . .
Li2 O2 Li1 83.67(15) . .
C16 O2 Li3 131.24(16) . .
Li2 O2 Li3 84.27(15) . .
Li1 O2 Li3 87.30(15) . .
C30 O3 Li3 125.62(16) . .
C30 O3 Li4 132.16(16) . .
Li3 O3 Li4 85.75(15) . .
C30 O3 Li2 125.04(16) . .
Li3 O3 Li2 85.12(15) . .
Li4 O3 Li2 88.51(15) . .
C44 O4 Li4 125.43(16) . .
C44 O4 Li1 127.65(16) . .
Li4 O4 Li1 83.86(15) . .
C44 O4 Li3 131.13(16) . .
Li4 O4 Li3 85.37(15) . .
Li1 O4 Li3 88.08(15) . .
C2 N1 C6 121.65(17) . .
C2 N1 Li1 125.00(17) . .
C6 N1 Li1 113.13(16) . .
C18 N2 C20 120.19(17) . .
C18 N2 Li2 123.65(17) . .
C20 N2 Li2 116.15(16) . .
C32 N3 C34 119.36(18) . .
C32 N3 Li3 124.28(17) . .
C34 N3 Li3 116.29(16) . .
C46 N4 C48 119.61(16) . .
C46 N4 Li4 124.08(17) . .
C48 N4 Li4 116.24(16) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 122.47(18) . .
N1 C2 C1 122.9(2) . .
C3 C2 C1 114.63(19) . .
C4 C3 C2 127.43(19) . .
C4 C3 H3 116.3 . .
C2 C3 H3 116.3 . .
O1 C4 C3 125.20(19) . .
O1 C4 C5 114.73(19) . .
C3 C4 C5 120.04(19) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 120.44(19) . .
C11 C6 N1 121.23(18) . .
C7 C6 N1 118.01(17) . .
C6 C7 C8 119.10(19) . .
C6 C7 C12 120.81(18) . .
C8 C7 C12 120.07(19) . .
C9 C8 C7 121.7(2) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 118.0(2) . .
C8 C9 C14 121.0(2) . .
C10 C9 C14 120.9(2) . .
C11 C10 C9 122.3(2) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C6 118.4(2) . .
C10 C11 C13 120.32(19) . .
C6 C11 C13 121.24(19) . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O2 C16 C17 125.43(18) . .
O2 C16 C15 114.66(19) . .
C17 C16 C15 119.91(19) . .
C16 C17 C18 128.39(19) . .
C16 C17 H17 115.8 . .
C18 C17 H17 115.8 . .
N2 C18 C17 122.52(19) . .
N2 C18 C19 121.8(2) . .
C17 C18 C19 115.65(19) . .
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 . .
C25 C20 C21 120.2(2) . .
C25 C20 N2 119.68(19) . .
C21 C20 N2 119.81(19) . .
C22 C21 C20 118.3(2) . .
C22 C21 C27 120.8(2) . .
C20 C21 C27 120.8(2) . .
C23 C22 C21 122.3(2) . .
C23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C24 C23 C22 118.1(2) . .
C24 C23 C28 121.6(3) . .
C22 C23 C28 120.4(2) . .
C23 C24 C25 122.0(2) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C20 119.0(2) . .
C24 C25 C26 120.5(2) . .
C20 C25 C26 120.5(2) . .
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 . .
C21 C27 H27A 109.5 . .
C21 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C21 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 C30 C31 124.97(19) . .
O3 C30 C29 114.85(19) . .
C31 C30 C29 120.2(2) . .
C30 C31 C32 127.7(2) . .
C30 C31 H31 116.2 . .
C32 C31 H31 116.2 . .
N3 C32 C31 122.7(2) . .
N3 C32 C33 122.4(2) . .
C31 C32 C33 114.9(2) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 120.92(19) . .
C35 C34 N3 119.86(18) . .
C39 C34 N3 119.09(19) . .
C34 C35 C36 118.46(19) . .
C34 C35 C41 121.17(19) . .
C36 C35 C41 120.4(2) . .
C37 C36 C35 122.0(2) . .
C37 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C38 C37 C36 118.0(2) . .
C38 C37 C42 120.9(2) . .
C36 C37 C42 121.1(2) . .
C37 C38 C39 122.3(2) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C38 C39 C34 118.3(2) . .
C38 C39 C40 120.6(2) . .
C34 C39 C40 121.1(2) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C35 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C35 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C37 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C37 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O4 C44 C45 125.09(19) . .
O4 C44 C43 115.14(18) . .
C45 C44 C43 119.77(19) . .
C44 C45 C46 127.51(19) . .
C44 C45 H45 116.2 . .
C46 C45 H45 116.2 . .
N4 C46 C45 122.99(18) . .
N4 C46 C47 121.20(18) . .
C45 C46 C47 115.80(18) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C53 C48 C49 120.8(2) . .
C53 C48 N4 119.37(19) . .
C49 C48 N4 119.6(2) . .
C50 C49 C48 117.9(3) . .
C50 C49 C55 121.7(3) . .
C48 C49 C55 120.3(2) . .
C51 C50 C49 122.2(3) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C52 C51 C50 118.5(2) . .
C52 C51 C56 121.2(3) . .
C50 C51 C56 120.3(3) . .
C51 C52 C53 121.9(3) . .
C51 C52 H52 119.0 . .
C53 C52 H52 119.0 . .
C52 C53 C48 118.6(2) . .
C52 C53 C54 120.7(2) . .
C48 C53 C54 120.71(18) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C49 C55 H55A 109.5 . .
C49 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C49 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O1 Li1 O4 96.48(16) . .
O1 Li1 O2 95.61(16) . .
O4 Li1 O2 91.77(15) . .
O1 Li1 N1 93.93(15) . .
O4 Li1 N1 126.62(19) . .
O2 Li1 N1 138.9(2) . .
O1 Li1 Li4 49.23(11) . .
O4 Li1 Li4 47.26(11) . .
O2 Li1 Li4 94.92(15) . .
N1 Li1 Li4 120.88(17) . .
O1 Li1 Li2 48.49(11) . .
O4 Li1 Li2 94.12(15) . .
O2 Li1 Li2 47.18(11) . .
N1 Li1 Li2 129.75(18) . .
Li4 Li1 Li2 63.73(13) . .
O1 Li1 Li3 91.86(15) . .
O4 Li1 Li3 46.06(11) . .
O2 Li1 Li3 46.50(11) . .
N1 Li1 Li3 171.32(19) . .
Li4 Li1 Li3 59.20(13) . .
Li2 Li1 Li3 58.76(12) . .
O2 Li2 O1 96.52(16) . .
O2 Li2 O3 95.57(16) . .
O1 Li2 O3 91.09(15) . .
O2 Li2 N2 95.81(16) . .
O1 Li2 N2 131.5(2) . .
O3 Li2 N2 133.91(19) . .
O2 Li2 Li1 49.15(11) . .
O1 Li2 Li1 47.43(11) . .
O3 Li2 Li1 92.93(15) . .
N2 Li2 Li1 127.20(18) . .
O2 Li2 Li3 49.01(11) . .
O1 Li2 Li3 94.72(15) . .
O3 Li2 Li3 46.57(11) . .
N2 Li2 Li3 127.61(17) . .
Li1 Li2 Li3 63.27(13) . .
O2 Li2 Li4 91.79(14) . .
O1 Li2 Li4 46.15(11) . .
O3 Li2 Li4 45.74(11) . .
N2 Li2 Li4 172.34(18) . .
Li1 Li2 Li4 58.05(13) . .
Li3 Li2 Li4 58.85(12) . .
O3 Li3 O4 94.36(15) . .
O3 Li3 N3 94.64(16) . .
O4 Li3 N3 136.0(2) . .
O3 Li3 O2 95.03(16) . .
O4 Li3 O2 91.27(15) . .
N3 Li3 O2 130.51(19) . .
O3 Li3 Li2 48.31(11) . .
O4 Li3 Li2 93.28(15) . .
N3 Li3 Li2 123.87(18) . .
O2 Li3 Li2 46.73(11) . .
O3 Li3 Li4 47.98(11) . .
O4 Li3 Li4 46.41(11) . .
N3 Li3 Li4 127.54(18) . .
O2 Li3 Li4 93.38(15) . .
Li2 Li3 Li4 62.85(13) . .
O3 Li3 Li1 89.94(14) . .
O4 Li3 Li1 45.85(11) . .
N3 Li3 Li1 174.72(18) . .
O2 Li3 Li1 46.19(11) . .
Li2 Li3 Li1 57.97(12) . .
Li4 Li3 Li1 57.68(12) . .
O4 Li4 O3 94.46(15) . .
O4 Li4 O1 96.34(16) . .
O3 Li4 O1 90.47(14) . .
O4 Li4 N4 94.68(15) . .
O3 Li4 N4 139.6(2) . .
O1 Li4 N4 127.33(19) . .
O4 Li4 Li1 48.89(11) . .
O3 Li4 Li1 93.09(15) . .
O1 Li4 Li1 47.46(11) . .
N4 Li4 Li1 121.87(18) . .
O4 Li4 Li3 48.22(11) . .
O3 Li4 Li3 46.27(11) . .
O1 Li4 Li3 93.72(15) . .
N4 Li4 Li3 129.95(18) . .
Li1 Li4 Li3 63.12(13) . .
O4 Li4 Li2 90.90(14) . .
O3 Li4 Li2 45.75(11) . .
O1 Li4 Li2 45.51(11) . .
N4 Li4 Li2 171.59(19) . .
Li1 Li4 Li2 58.22(12) . .
Li3 Li4 Li2 58.29(12) . .
C3S C2S C7S 116.9(6) . .
C3S C2S C1S 119.3(6) . .
C7S C2S C1S 123.8(6) . .
C2S C3S C4S 120.1(6) . .
C2S C3S H3S 119.9 . .
C4S C3S H3S 119.9 . .
C5S C4S C3S 120.3(6) . .
C5S C4S H4S 119.9 . .
C3S C4S H4S 119.9 . .
C6S C5S C4S 119.6(6) . .
C6S C5S H5S 120.2 . .
C4S C5S H5S 120.2 . .
C7S C6S C5S 120.6(6) . .
C7S C6S H6S 119.7 . .
C5S C6S H6S 119.7 . .
C6S C7S C2S 122.4(6) . .
C6S C7S H7S 118.8 . .
C2S C7S H7S 118.8 . .
C9S C8S H8S1 109.5 . .
C9S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C9S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C10S C9S C14S 114.0(15) . .
C10S C9S C8S 122.1(19) . .
C14S C9S C8S 123.9(19) . .
C9S C10S C11S 120.2(16) . .
C9S C10S H10S 119.9 . .
C11S C10S H10S 119.9 . .
C12S C11S C10S 117.9(17) . .
C12S C11S H11S 121.0 . .
C10S C11S H11S 121.0 . .
C13S C12S C11S 123(2) . .
C13S C12S H12S 118.3 . .
C11S C12S H12S 118.3 . .
C14S C13S C12S 117(2) . .
C14S C13S H13S 121.7 . .
C12S C13S H13S 121.7 . .
C13S C14S C9S 127.2(18) . .
C13S C14S H14S 116.4 . .
C9S C14S H14S 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C4 1.300(2) .
O1 Li1 1.930(4) .
O1 Li2 1.962(4) .
O1 Li4 1.983(4) .
O2 C16 1.306(2) .
O2 Li2 1.923(4) .
O2 Li1 1.984(4) .
O2 Li3 1.994(4) .
O3 C30 1.302(2) .
O3 Li3 1.916(4) .
O3 Li4 1.970(4) .
O3 Li2 1.970(4) .
O4 C44 1.299(2) .
O4 Li4 1.921(4) .
O4 Li1 1.971(4) .
O4 Li3 1.978(4) .
N1 C2 1.299(3) .
N1 C6 1.431(3) .
N1 Li1 1.991(4) .
N2 C18 1.299(3) .
N2 C20 1.430(3) .
N2 Li2 1.983(4) .
N3 C32 1.300(3) .
N3 C34 1.436(3) .
N3 Li3 1.986(4) .
N4 C46 1.302(3) .
N4 C48 1.426(3) .
N4 Li4 1.989(4) .
C1 C2 1.514(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.442(3) .
C3 C4 1.367(3) .
C3 H3 0.9500 .
C4 C5 1.517(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.398(3) .
C6 C7 1.398(3) .
C7 C8 1.403(3) .
C7 C12 1.507(3) .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 C10 1.398(3) .
C9 C14 1.514(3) .
C10 C11 1.394(3) .
C10 H10 0.9500 .
C11 C13 1.513(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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 C16 1.520(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.362(3) .
C17 C18 1.443(3) .
C17 H17 0.9500 .
C18 C19 1.515(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C25 1.398(3) .
C20 C21 1.403(3) .
C21 C22 1.397(3) .
C21 C27 1.503(3) .
C22 C23 1.386(4) .
C22 H22 0.9500 .
C23 C24 1.378(4) .
C23 C28 1.517(3) .
C24 C25 1.395(3) .
C24 H24 0.9500 .
C25 C26 1.505(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 .
C29 C30 1.510(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.364(3) .
C31 C32 1.445(3) .
C31 H31 0.9500 .
C32 C33 1.511(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.395(3) .
C34 C39 1.402(3) .
C35 C36 1.398(3) .
C35 C41 1.516(3) .
C36 C37 1.388(3) .
C36 H36 0.9500 .
C37 C38 1.386(3) .
C37 C42 1.517(3) .
C38 C39 1.393(3) .
C38 H38 0.9500 .
C39 C40 1.511(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.507(3) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.370(3) .
C45 C46 1.441(3) .
C45 H45 0.9500 .
C46 C47 1.517(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C53 1.400(3) .
C48 C49 1.404(3) .
C49 C50 1.402(4) .
C49 C55 1.498(4) .
C50 C51 1.382(5) .
C50 H50 0.9500 .
C51 C52 1.382(4) .
C51 C56 1.522(3) .
C52 C53 1.396(3) .
C52 H52 0.9500 .
C53 C54 1.501(3) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
Li1 Li4 2.601(5) .
Li1 Li2 2.606(5) .
Li1 Li3 2.745(5) .
Li2 Li3 2.628(5) .
Li2 Li4 2.749(5) .
Li3 Li4 2.644(5) .
C1S C2S 1.499(9) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.372(8) .
C2S C7S 1.418(9) .
C3S C4S 1.402(8) .
C3S H3S 0.9500 .
C4S C5S 1.373(8) .
C4S H4S 0.9500 .
C5S C6S 1.362(7) .
C5S H5S 0.9500 .
C6S C7S 1.329(10) .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C8S C9S 1.464(18) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
C9S C10S 1.386(17) .
C9S C14S 1.400(18) .
C10S C11S 1.400(18) .
C10S H10S 0.9500 .
C11S C12S 1.368(19) .
C11S H11S 0.9500 .
C12S C13S 1.326(18) .
C12S H12S 0.9500 .
C13S C14S 1.30(2) .
C13S H13S 0.9500 .
C14S H14S 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305824
