#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051418.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_7051418
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              499
_journal_page_last               507
_journal_paper_doi               10.1039/a809942a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C96 H138 Li6 N12 O13'
_chemical_formula_weight         1709.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.99(7)
_cell_angle_beta                 107.62(7)
_cell_angle_gamma                114.08(7)
_cell_formula_units_Z            1
_cell_length_a                   12.465(14)
_cell_length_b                   15.211(17)
_cell_length_c                   15.227(13)
_cell_measurement_temperature    153(2)
_cell_volume                     2460.6(45)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.154
_refine_ls_R_factor_obs          0.0578
_refine_ls_wR_factor_obs         0.1394
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051418
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Li1 Li 0.1856(3) 0.1046(3) 0.5657(3) 0.0299(8) Uani 1 d . .
Li2 Li -0.0157(4) -0.0633(3) 0.3670(3) 0.0299(8) Uani 1 d . .
Li3 Li 0.0225(3) 0.1073(3) 0.4236(3) 0.0302(8) Uani 1 d . .
O1 O 0.1749(2) 0.55659(13) 0.81901(13) 0.0460(5) Uani 1 d . .
O2 O 0.07455(14) 0.16058(11) 0.56434(11) 0.0278(3) Uani 1 d . .
O3 O 0.6997(2) 0.30293(13) 0.43287(15) 0.0482(5) Uani 1 d . .
O4 O 0.14563(13) 0.06164(11) 0.43582(10) 0.0268(3) Uani 1 d . .
O5 O -0.3541(2) 0.1585(2) 0.00294(14) 0.0526(5) Uani 1 d . .
O6 O -0.12638(13) -0.00597(11) 0.35455(10) 0.0267(3) Uani 1 d . .
N1 N 0.0347(2) 0.25067(13) 0.45001(13) 0.0283(4) Uani 1 d . .
N2 N 0.0862(2) 0.36994(14) 0.31362(14) 0.0361(5) Uani 1 d . .
N3 N 0.1284(2) -0.04239(14) 0.30879(13) 0.0312(4) Uani 1 d . .
N4 N 0.0614(2) -0.1246(2) 0.1148(2) 0.0499(6) Uani 1 d . .
N5 N -0.3401(2) -0.10048(14) 0.32639(13) 0.0305(4) Uani 1 d . .
N6 N -0.5816(2) -0.2683(2) 0.2579(2) 0.0432(5) Uani 1 d . .
C1 C 0.3001(3) 0.6050(2) 0.8847(2) 0.0666(9) Uani 1 d . .
H1A H 0.3122(7) 0.6651(10) 0.9219(12) 0.100 Uiso 1 calc R .
H1B H 0.3591(3) 0.6221(16) 0.8509(2) 0.100 Uiso 1 calc R .
H1C H 0.3155(8) 0.5614(7) 0.9267(11) 0.100 Uiso 1 calc R .
C2 C 0.1439(2) 0.4750(2) 0.7558(2) 0.0342(5) Uani 1 d . .
C3 C 0.0234(2) 0.4343(2) 0.6884(2) 0.0354(5) Uani 1 d . .
H3A H -0.0315(2) 0.4629(2) 0.6886(2) 0.043 Uiso 1 calc R .
C4 C -0.0165(2) 0.3521(2) 0.6210(2) 0.0323(5) Uani 1 d . .
H4A H -0.0993(2) 0.3243(2) 0.5758(2) 0.039 Uiso 1 calc R .
C5 C 0.0627(2) 0.3092(2) 0.6183(2) 0.0285(5) Uani 1 d . .
C6 C 0.1815(2) 0.3499(2) 0.6862(2) 0.0343(5) Uani 1 d . .
H6A H 0.2360(2) 0.3209(2) 0.6862(2) 0.041 Uiso 1 calc R .
C7 C 0.2237(2) 0.4328(2) 0.7552(2) 0.0380(6) Uani 1 d . .
H7A H 0.3061(2) 0.4600(2) 0.8012(2) 0.046 Uiso 1 calc R .
C8 C 0.0185(2) 0.2216(2) 0.5400(2) 0.0280(5) Uani 1 d . .
H8A H -0.0736(2) 0.1814(2) 0.5253(2) 0.034 Uiso 1 calc R .
C9 C 0.1634(2) 0.3202(2) 0.4620(2) 0.0320(5) Uani 1 d . .
H9A H 0.2227(2) 0.2951(2) 0.4958(2) 0.038 Uiso 1 calc R .
H9B H 0.1858(2) 0.3843(2) 0.4998(2) 0.038 Uiso 1 calc R .
C10 C -0.0508(2) 0.2897(2) 0.4005(2) 0.0334(5) Uani 1 d . .
H10A H -0.0287(2) 0.3541(2) 0.4376(2) 0.040 Uiso 1 calc R .
H10B H -0.1381(2) 0.2443(2) 0.3932(2) 0.040 Uiso 1 calc R .
C11 C 0.1732(2) 0.3337(2) 0.3659(2) 0.0371(6) Uani 1 d . .
H11A H 0.2602(2) 0.3808(2) 0.3741(2) 0.045 Uiso 1 calc R .
H11B H 0.1544(2) 0.2700(2) 0.3295(2) 0.045 Uiso 1 calc R .
C12 C -0.0416(2) 0.3020(2) 0.3047(2) 0.0362(6) Uani 1 d . .
H12A H -0.0658(2) 0.2373(2) 0.2673(2) 0.043 Uiso 1 calc R .
H12B H -0.1007(2) 0.3275(2) 0.2711(2) 0.043 Uiso 1 calc R .
C13 C 0.0931(3) 0.3784(2) 0.2203(2) 0.0490(7) Uani 1 d . .
H13A H 0.1788(5) 0.4241(11) 0.2264(2) 0.074 Uiso 1 calc R .
H13B H 0.0344(14) 0.4032(14) 0.1863(6) 0.074 Uiso 1 calc R .
H13C H 0.0707(18) 0.3137(3) 0.1854(5) 0.074 Uiso 1 calc R .
C14 C 0.7282(3) 0.4030(2) 0.4309(3) 0.0792(12) Uani 1 d . .
H14A H 0.8170(7) 0.4399(5) 0.4388(21) 0.119 Uiso 1 calc R .
H14B H 0.7117(26) 0.4306(6) 0.4821(12) 0.119 Uiso 1 calc R .
H14C H 0.6756(20) 0.4075(3) 0.3704(8) 0.119 Uiso 1 calc R .
C15 C 0.5791(2) 0.2397(2) 0.4237(2) 0.0343(5) Uani 1 d . .
C16 C 0.4816(2) 0.2656(2) 0.4108(2) 0.0374(6) Uani 1 d . .
H16A H 0.4950(2) 0.3311(2) 0.4067(2) 0.045 Uiso 1 calc R .
C17 C 0.3640(2) 0.1944(2) 0.4041(2) 0.0339(5) Uani 1 d . .
H17A H 0.2976(2) 0.2125(2) 0.3956(2) 0.041 Uiso 1 calc R .
C18 C 0.3403(2) 0.0984(2) 0.4093(2) 0.0279(5) Uani 1 d . .
C19 C 0.4397(2) 0.0739(2) 0.4223(2) 0.0311(5) Uani 1 d . .
H19A H 0.4260(2) 0.0082(2) 0.4259(2) 0.037 Uiso 1 calc R .
C20 C 0.5577(2) 0.1437(2) 0.4300(2) 0.0347(5) Uani 1 d . .
H20A H 0.6245(2) 0.1258(2) 0.4397(2) 0.042 Uiso 1 calc R .
C21 C 0.2117(2) 0.0215(2) 0.4048(2) 0.0275(5) Uani 1 d . .
H21A H 0.2271(2) -0.0229(2) 0.4480(2) 0.033 Uiso 1 calc R .
C22 C 0.1702(2) -0.1131(2) 0.2813(2) 0.0369(6) Uani 1 d . .
H22A H 0.1794(2) -0.1523(2) 0.3306(2) 0.044 Uiso 1 calc R .
H22B H 0.2532(2) -0.0775(2) 0.2751(2) 0.044 Uiso 1 calc R .
C23 C 0.1123(2) 0.0136(2) 0.2344(2) 0.0393(6) Uani 1 d . .
H23A H 0.1941(2) 0.0515(2) 0.2271(2) 0.047 Uiso 1 calc R .
H23B H 0.0825(2) 0.0607(2) 0.2520(2) 0.047 Uiso 1 calc R .
C24 C 0.0756(3) -0.1812(2) 0.1883(2) 0.0480(7) Uani 1 d . .
H24A H 0.1043(3) -0.2289(2) 0.1705(2) 0.058 Uiso 1 calc R .
H24B H -0.0067(3) -0.2184(2) 0.1952(2) 0.058 Uiso 1 calc R .
C25 C 0.0184(3) -0.0553(2) 0.1425(2) 0.0491(7) Uani 1 d . .
H25A H -0.0640(3) -0.0919(2) 0.1493(2) 0.059 Uiso 1 calc R .
H25B H 0.0074(3) -0.0169(2) 0.0929(2) 0.059 Uiso 1 calc R .
C26 C -0.0273(3) -0.1892(3) 0.0240(2) 0.0758(11) Uani 1 d . .
H26A H -0.0378(19) -0.1492(3) -0.0234(5) 0.114 Uiso 1 calc R .
H26B H -0.1087(8) -0.2287(14) 0.0298(5) 0.114 Uiso 1 calc R .
H26C H 0.0053(13) -0.2328(14) 0.0049(9) 0.114 Uiso 1 calc R .
C27 C -0.3221(3) 0.1390(3) -0.0747(2) 0.0598(8) Uani 1 d . .
H27A H -0.3455(20) 0.1751(13) -0.1225(7) 0.090 Uiso 1 calc R .
H27B H -0.3671(16) 0.0683(3) -0.1016(10) 0.090 Uiso 1 calc R .
H27C H -0.2313(4) 0.1600(15) -0.0540(4) 0.090 Uiso 1 calc R .
C28 C -0.3236(2) 0.1162(2) 0.0784(2) 0.0373(6) Uani 1 d . .
C29 C -0.3673(3) 0.1300(2) 0.1490(2) 0.0449(6) Uani 1 d . .
H29A H -0.4158(3) 0.1656(2) 0.1425(2) 0.054 Uiso 1 calc R .
C30 C -0.3405(2) 0.0922(2) 0.2288(2) 0.0381(6) Uani 1 d . .
H30A H -0.3714(2) 0.1018(2) 0.2766(2) 0.046 Uiso 1 calc R .
C31 C -0.2693(2) 0.0405(2) 0.2409(2) 0.0295(5) Uani 1 d . .
C32 C -0.2258(2) 0.0280(2) 0.1697(2) 0.0347(5) Uani 1 d . .
H32A H -0.1763(2) -0.0068(2) 0.1767(2) 0.042 Uiso 1 calc R .
C33 C -0.2527(2) 0.0650(2) 0.0880(2) 0.0390(6) Uani 1 d . .
H33A H -0.2227(2) 0.0551(2) 0.0398(2) 0.047 Uiso 1 calc R .
C34 C -0.2389(2) -0.0005(2) 0.3301(2) 0.0287(5) Uani 1 d . .
H34A H -0.2318(2) 0.0460(2) 0.3828(2) 0.034 Uiso 1 calc R .
C35 C -0.3775(2) -0.1728(2) 0.2421(2) 0.0376(6) Uani 1 d . .
H35A H -0.3024(2) -0.1769(2) 0.2367(2) 0.045 Uiso 1 calc R .
H35B H -0.4165(2) -0.1521(2) 0.1854(2) 0.045 Uiso 1 calc R .
C36 C -0.4510(2) -0.0962(2) 0.3352(2) 0.0354(5) Uani 1 d . .
H36A H -0.4921(2) -0.0747(2) 0.2800(2) 0.042 Uiso 1 calc R .
H36B H -0.4259(2) -0.0476(2) 0.3923(2) 0.042 Uiso 1 calc R .
C37 C -0.4708(3) -0.2733(2) 0.2481(2) 0.0460(7) Uani 1 d . .
H37A H -0.4968(3) -0.3217(2) 0.1906(2) 0.055 Uiso 1 calc R .
H37B H -0.4300(3) -0.2955(2) 0.3028(2) 0.055 Uiso 1 calc R .
C38 C -0.5420(2) -0.1956(2) 0.3415(2) 0.0406(6) Uani 1 d . .
H38A H -0.5016(2) -0.2160(2) 0.3978(2) 0.049 Uiso 1 calc R .
H38B H -0.6165(2) -0.1916(2) 0.3483(2) 0.049 Uiso 1 calc R .
C39 C -0.6717(3) -0.3645(2) 0.2635(3) 0.0677(10) Uani 1 d . .
H39A H -0.6998(18) -0.4118(5) 0.2055(8) 0.102 Uiso 1 calc R .
H39B H -0.7443(11) -0.3593(4) 0.2712(17) 0.102 Uiso 1 calc R .
H39C H -0.6315(8) -0.3869(9) 0.3174(11) 0.102 Uiso 1 calc R .
C100 C 0.3872(6) 0.3792(3) 0.0478(4) 0.086(2) Uiso 0.50 d PG 1
H10C H 0.3981(6) 0.4420(3) 0.0344(4) 0.104 Uiso 0.50 calc PR 1
C101 C 0.3749(6) 0.3074(4) -0.0199(3) 0.070(2) Uiso 0.50 d PG 1
H10D H 0.3773(8) 0.3211(6) -0.0797(3) 0.085 Uiso 0.50 calc PR 1
C102 C 0.3591(5) 0.2156(4) -0.0003(3) 0.066(2) Uiso 0.50 d PG 1
H10E H 0.3507(8) 0.1665(5) -0.0467(4) 0.079 Uiso 0.50 calc PR 1
C103 C 0.3556(5) 0.1956(3) 0.0871(4) 0.075(2) Uiso 0.50 d PG 1
H10F H 0.3448(8) 0.1329(4) 0.1005(5) 0.090 Uiso 0.50 calc PR 1
C104 C 0.3679(6) 0.2675(4) 0.1549(3) 0.070(2) Uiso 0.50 d PG 1
H10G H 0.3655(8) 0.2538(6) 0.2146(3) 0.084 Uiso 0.50 calc PR 1
C105 C 0.3837(6) 0.3592(4) 0.1352(3) 0.077(2) Uiso 0.50 d PGD 1
C106 C 0.4162(14) 0.4370(10) 0.2182(9) 0.163(5) Uiso 0.50 d PD 1
H10H H 0.3681(82) 0.4070(20) 0.2580(45) 0.244 Uiso 0.50 calc PR 1
H10I H 0.3951(104) 0.4890(44) 0.1952(9) 0.244 Uiso 0.50 calc PR 1
H10J H 0.5063(24) 0.4652(61) 0.2550(47) 0.244 Uiso 0.50 calc PR 1
C200 C 0.3704(6) 0.2670(4) 0.0045(3) 0.071(2) Uiso 0.50 d PG 2
H20B H 0.3651(6) 0.2208(4) -0.0430(3) 0.085 Uiso 0.50 calc PR 2
C201 C 0.3888(7) 0.3607(5) -0.0100(4) 0.105(3) Uiso 0.50 d PG 2
H20C H 0.3960(10) 0.3787(7) -0.0675(5) 0.126 Uiso 0.50 calc PR 2
C202 C 0.3965(8) 0.4283(4) 0.0596(5) 0.127(4) Uiso 0.50 d PG 2
H20D H 0.4091(11) 0.4923(5) 0.0497(7) 0.153 Uiso 0.50 calc PR 2
C203 C 0.3859(7) 0.4020(4) 0.1438(4) 0.118(4) Uiso 0.50 d PG 2
H20E H 0.3913(10) 0.4482(5) 0.1914(6) 0.142 Uiso 0.50 calc PR 2
C204 C 0.3676(6) 0.3083(4) 0.1584(3) 0.061(2) Uiso 0.50 d PG 2
H20F H 0.3603(8) 0.2904(6) 0.2159(4) 0.074 Uiso 0.50 calc PR 2
C205 C 0.3598(5) 0.2408(3) 0.0887(3) 0.059(2) Uiso 0.50 d PGD 2
C206 C 0.3351(10) 0.1363(7) 0.1039(8) 0.111(3) Uiso 0.50 d PD 2
H20G H 0.3675(64) 0.1080(22) 0.0650(41) 0.167 Uiso 0.50 calc PR 2
H20H H 0.2444(12) 0.0954(16) 0.0861(51) 0.167 Uiso 0.50 calc PR 2
H20I H 0.3774(60) 0.1387(9) 0.1704(13) 0.167 Uiso 0.50 calc PR 2
O300 O 0.1884(5) 0.5369(4) 1.0417(4) 0.0850(15) Uiso 0.50 d P .
C301 C 0.1264(7) 0.5969(5) 1.0294(5) 0.068(2) Uiso 0.50 d P .
H30B H 0.1294(7) 0.6242(5) 0.9722(5) 0.082 Uiso 0.50 calc PR .
H30C H 0.1683(7) 0.6523(5) 1.0841(5) 0.082 Uiso 0.50 calc PR .
C302 C -0.0090(13) 0.5357(10) 1.0203(10) 0.101(4) Uiso 0.50 d P .
H30D H -0.0655(13) 0.5625(10) 0.9848(10) 0.121 Uiso 0.50 calc PR .
H30E H -0.0182(13) 0.5279(10) 1.0821(10) 0.121 Uiso 0.50 calc PR .
C303 C -0.0294(13) 0.4387(10) 0.9633(10) 0.099(4) Uiso 0.50 d P .
H30F H -0.0888(13) 0.3808(10) 0.9792(10) 0.118 Uiso 0.50 calc PR .
H30G H -0.0631(13) 0.4358(10) 0.8949(10) 0.118 Uiso 0.50 calc PR .
C304 C 0.0980(7) 0.4416(6) 0.9917(6) 0.078(2) Uiso 0.50 d P .
H30H H 0.1021(7) 0.3931(6) 1.0319(6) 0.093 Uiso 0.50 calc PR .
H30I H 0.1148(7) 0.4247(6) 0.9352(6) 0.093 Uiso 0.50 calc PR .
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
Li1 O2 1.894(4) . ?
Li1 O4 1.894(4) . ?
Li1 O6 2.025(4) 2_556 ?
Li1 N5 2.147(5) 2_556 ?
Li1 C34 2.439(5) 2_556 ?
Li1 Li2 2.495(6) 2_556 ?
Li1 Li3 2.496(6) . ?
Li1 Li3 3.261(7) 2_556 ?
Li1 Li2 3.367(7) . ?
Li2 O6 1.881(4) . ?
Li2 O2 1.887(4) 2_556 ?
Li2 O4 2.037(5) . ?
Li2 N3 2.154(5) . ?
Li2 Li3 2.492(6) . ?
Li2 Li1 2.495(6) 2_556 ?
Li2 Li3 3.311(6) 2_556 ?
Li3 O6 1.881(5) . ?
Li3 O4 1.893(4) . ?
Li3 O2 2.054(5) . ?
Li3 N1 2.131(5) . ?
Li3 Li1 3.261(7) 2_556 ?
Li3 Li2 3.311(6) 2_556 ?
O1 C2 1.370(3) . ?
O1 C1 1.421(4) . ?
O2 C8 1.376(3) . ?
O2 Li2 1.887(4) 2_556 ?
O3 C15 1.373(3) . ?
O3 C14 1.419(4) . ?
O4 C21 1.375(3) . ?
O5 C28 1.375(3) . ?
O5 C27 1.412(4) . ?
O6 C34 1.376(3) . ?
O6 Li1 2.025(4) 2_556 ?
N1 C10 1.461(3) . ?
N1 C9 1.464(4) . ?
N1 C8 1.507(3) . ?
N2 C11 1.457(3) . ?
N2 C13 1.459(4) . ?
N2 C12 1.461(4) . ?
N3 C22 1.466(3) . ?
N3 C23 1.466(3) . ?
N3 C21 1.506(4) . ?
N4 C24 1.459(4) . ?
N4 C25 1.459(4) . ?
N4 C26 1.465(4) . ?
N5 C36 1.456(3) . ?
N5 C35 1.466(4) . ?
N5 C34 1.513(3) . ?
N5 Li1 2.147(5) 2_556 ?
N6 C38 1.454(4) . ?
N6 C39 1.462(4) . ?
N6 C37 1.465(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.396(3) . ?
C5 C6 1.380(4) . ?
C5 C8 1.530(4) . ?
C6 C7 1.399(4) . ?
C9 C11 1.523(4) . ?
C10 C12 1.513(4) . ?
C15 C20 1.388(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.396(3) . ?
C18 C21 1.529(4) . ?
C19 C20 1.383(4) . ?
C22 C24 1.519(4) . ?
C23 C25 1.511(4) . ?
C28 C33 1.380(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.388(3) . ?
C31 C32 1.387(4) . ?
C31 C34 1.532(3) . ?
C32 C33 1.397(4) . ?
C34 Li1 2.440(5) 2_556 ?
C35 C37 1.525(4) . ?
C36 C38 1.504(4) . ?
C100 C101 1.39 . ?
C100 C105 1.39 . ?
C101 C102 1.39 . ?
C102 C103 1.39 . ?
C103 C104 1.39 . ?
C104 C105 1.39 . ?
C105 C106 1.517(11) . ?
C200 C201 1.39 . ?
C200 C205 1.39 . ?
C201 C202 1.39 . ?
C202 C203 1.39 . ?
C203 C204 1.39 . ?
C204 C205 1.39 . ?
C205 C206 1.535(9) . ?
O300 C301 1.404(9) . ?
O300 C304 1.408(9) . ?
C301 C302 1.51(2) . ?
C302 C303 1.556(13) . ?
C303 C304 1.496(15) . ?
