#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051394.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_7051394
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              35
_journal_page_last               41
_journal_paper_doi               10.1039/a808050j
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C52 H84 Li4 N8 O8'
_chemical_formula_weight         977.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.795(6)
_cell_length_b                   12.828(4)
_cell_length_c                   20.754(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5599.8(30)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.159
_refine_ls_R_factor_obs          0.0536
_refine_ls_wR_factor_obs         0.1177
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '150K' was changed to '150' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5398(4) -0.2243(6) 0.3154(4) 0.038(2) Uiso 1 d . .
Li2 Li 0.4343(4) -0.1039(6) 0.2766(4) 0.038(2) Uiso 1 d . .
O1 O 0.4040(2) -0.5570(2) 0.2750(2) 0.0496(10) Uani 1 d . .
O2 O 0.45062(13) -0.2493(2) 0.29149(14) 0.0338(8) Uani 1 d . .
O3 O 0.4333(2) 0.2164(3) 0.1252(2) 0.0574(11) Uani 1 d . .
O4 O 0.43672(13) -0.0860(2) 0.18778(14) 0.0324(8) Uani 1 d . .
N1 N 0.3868(2) -0.3242(3) 0.1944(2) 0.0327(10) Uani 1 d . .
N2 N 0.4194(2) -0.3301(3) 0.0656(2) 0.0451(12) Uani 1 d . .
N3 N 0.6484(2) -0.0060(3) 0.1982(2) 0.0367(10) Uani 1 d . .
N4 N 0.5136(2) -0.0171(3) 0.1402(2) 0.0288(10) Uani 1 d . .
C1 C 0.4013(3) -0.2863(4) -0.0017(3) 0.075(2) Uani 1 d . .
H1A H 0.3651(3) -0.2417(4) -0.0062(3) 0.113 Uiso 1 calc R .
H1B H 0.3908(3) -0.3418(4) -0.0337(3) 0.113 Uiso 1 calc R .
H1C H 0.4361(3) -0.2467(4) -0.0092(3) 0.113 Uiso 1 calc R .
C2 C 0.4744(3) -0.3976(4) 0.0716(3) 0.065(2) Uani 1 d . .
H2A H 0.5086(3) -0.3581(4) 0.0624(3) 0.097 Uiso 1 calc R .
H2B H 0.4633(3) -0.4539(4) 0.0402(3) 0.097 Uiso 1 calc R .
H2C H 0.4876(3) -0.4252(4) 0.1161(3) 0.097 Uiso 1 calc R .
C3 C 0.3667(2) -0.3882(4) 0.0793(2) 0.0449(14) Uani 1 d . .
H3A H 0.3605(2) -0.4519(4) 0.0531(2) 0.054 Uiso 1 calc R .
H3B H 0.3282(2) -0.3470(4) 0.0650(2) 0.054 Uiso 1 calc R .
C4 C 0.3770(2) -0.4160(3) 0.1518(2) 0.0419(13) Uani 1 d . .
H4A H 0.3403(2) -0.4541(3) 0.1575(2) 0.050 Uiso 1 calc R .
H4B H 0.4137(2) -0.4613(3) 0.1655(2) 0.050 Uiso 1 calc R .
C5 C 0.3282(2) -0.2643(4) 0.1877(2) 0.0408(13) Uani 1 d . .
H5A H 0.3370(2) -0.2046(4) 0.2167(2) 0.061 Uiso 1 calc R .
H5B H 0.2970(2) -0.3073(4) 0.1998(2) 0.061 Uiso 1 calc R .
H5C H 0.3123(2) -0.2415(4) 0.1423(2) 0.061 Uiso 1 calc R .
C6 C 0.4222(2) -0.3416(4) 0.2658(2) 0.0351(13) Uani 1 d . .
H6A H 0.4563(2) -0.3913(4) 0.2659(2) 0.042 Uiso 1 calc R .
C7 C 0.3820(2) -0.3887(4) 0.3076(2) 0.0313(12) Uani 1 d . .
C8 C 0.3530(2) -0.3278(4) 0.3453(2) 0.0401(13) Uani 1 d . .
H8A H 0.3592(2) -0.2561(4) 0.3454(2) 0.048 Uiso 1 calc R .
C9 C 0.3148(2) -0.3684(5) 0.3834(2) 0.0481(15) Uani 1 d . .
H9A H 0.2957(2) -0.3246(5) 0.4081(2) 0.058 Uiso 1 calc R .
C10 C 0.3059(2) -0.4739(5) 0.3839(3) 0.051(2) Uani 1 d . .
H10A H 0.2796(2) -0.5021(5) 0.4082(3) 0.061 Uiso 1 calc R .
C11 C 0.3355(2) -0.5384(4) 0.3487(2) 0.0455(14) Uani 1 d . .
H11A H 0.3306(2) -0.6103(4) 0.3506(2) 0.055 Uiso 1 calc R .
C12 C 0.3725(2) -0.4970(4) 0.3107(2) 0.0373(13) Uani 1 d . .
C13 C 0.3940(3) -0.6676(4) 0.2740(3) 0.074(2) Uani 1 d . .
H13A H 0.4186(3) -0.7002(4) 0.2475(3) 0.110 Uiso 1 calc R .
H13B H 0.3497(3) -0.6823(4) 0.2552(3) 0.110 Uiso 1 calc R .
H13C H 0.4069(3) -0.6942(4) 0.3188(3) 0.110 Uiso 1 calc R .
C14 C 0.7078(2) -0.0525(4) 0.1922(3) 0.054(2) Uani 1 d . .
H14A H 0.6992(2) -0.0980(4) 0.1541(3) 0.080 Uiso 1 calc R .
H14B H 0.7269(2) -0.0916(4) 0.2318(3) 0.080 Uiso 1 calc R .
H14C H 0.7364(2) 0.0016(4) 0.1865(3) 0.080 Uiso 1 calc R .
C15 C 0.6622(2) 0.0630(4) 0.2562(2) 0.0441(14) Uani 1 d . .
H15A H 0.6234(2) 0.0939(4) 0.2606(2) 0.066 Uiso 1 calc R .
H15B H 0.6909(2) 0.1168(4) 0.2504(2) 0.066 Uiso 1 calc R .
H15C H 0.6814(2) 0.0235(4) 0.2957(2) 0.066 Uiso 1 calc R .
C16 C 0.6179(2) 0.0515(4) 0.1372(2) 0.0400(13) Uani 1 d . .
H16A H 0.6201(2) 0.0102(4) 0.0987(2) 0.048 Uiso 1 calc R .
H16B H 0.6410(2) 0.1158(4) 0.1361(2) 0.048 Uiso 1 calc R .
C17 C 0.5492(2) 0.0769(3) 0.1327(2) 0.0397(13) Uani 1 d . .
H17A H 0.5472(2) 0.1264(3) 0.1673(2) 0.048 Uiso 1 calc R .
H17B H 0.5300(2) 0.1089(3) 0.0898(2) 0.048 Uiso 1 calc R .
C18 C 0.5041(2) -0.0851(3) 0.0824(2) 0.0383(13) Uani 1 d . .
H18A H 0.4807(2) -0.1457(3) 0.0891(2) 0.057 Uiso 1 calc R .
H18B H 0.5447(2) -0.1061(3) 0.0767(2) 0.057 Uiso 1 calc R .
H18C H 0.4808(2) -0.0486(3) 0.0433(2) 0.057 Uiso 1 calc R .
C19 C 0.4533(2) 0.0025(4) 0.1602(2) 0.0310(12) Uani 1 d . .
H19A H 0.4624(2) 0.0562(4) 0.1950(2) 0.037 Uiso 1 calc R .
C20 C 0.4000(2) 0.0433(4) 0.1028(2) 0.0312(12) Uani 1 d . .
C21 C 0.3573(2) -0.0271(4) 0.0643(2) 0.0424(14) Uani 1 d . .
H21A H 0.3618(2) -0.0978(4) 0.0746(2) 0.051 Uiso 1 calc R .
C22 C 0.3076(3) 0.0054(5) 0.0103(3) 0.058(2) Uani 1 d . .
H22A H 0.2795(3) -0.0428(5) -0.0150(3) 0.069 Uiso 1 calc R .
C23 C 0.3013(3) 0.1094(6) -0.0044(3) 0.062(2) Uani 1 d . .
H23A H 0.2687(3) 0.1319(6) -0.0402(3) 0.074 Uiso 1 calc R .
C24 C 0.3420(3) 0.1808(5) 0.0328(3) 0.064(2) Uani 1 d . .
H24A H 0.3366(3) 0.2515(5) 0.0228(3) 0.076 Uiso 1 calc R .
C25 C 0.3914(3) 0.1477(4) 0.0852(3) 0.0451(14) Uani 1 d . .
C26 C 0.4307(3) 0.3236(4) 0.1054(3) 0.091(2) Uani 1 d . .
H26A H 0.4621(3) 0.3625(4) 0.1374(3) 0.137 Uiso 1 calc R .
H26B H 0.3893(3) 0.3512(4) 0.1031(3) 0.137 Uiso 1 calc R .
H26C H 0.4391(3) 0.3289(4) 0.0623(3) 0.137 Uiso 1 calc R .
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 O4 1.852(8) 2_655 ?
Li1 O2 1.903(8) . ?
Li1 N1 2.101(8) 2_655 ?
Li1 O2 2.303(8) 2_655 ?
Li1 C6 2.553(9) 2_655 ?
Li1 Li2 2.629(11) 2_655 ?
Li1 Li2 2.712(11) . ?
Li1 Li1 2.811(15) 2_655 ?
Li2 O4 1.872(8) . ?
Li2 O2 1.909(8) . ?
Li2 N4 2.118(8) 2_655 ?
Li2 N3 2.365(8) 2_655 ?
Li2 Li1 2.629(11) 2_655 ?
Li2 Li2 3.33(2) 2_655 ?
O1 C12 1.374(5) . ?
O1 C13 1.434(6) . ?
O2 C6 1.377(5) . ?
O2 Li1 2.303(8) 2_655 ?
O3 C25 1.379(6) . ?
O3 C26 1.432(6) . ?
O4 C19 1.363(5) . ?
O4 Li1 1.852(8) 2_655 ?
N1 C4 1.454(5) . ?
N1 C5 1.465(5) . ?
N1 C6 1.496(5) . ?
N1 Li1 2.101(8) 2_655 ?
N2 C2 1.457(6) . ?
N2 C3 1.458(6) . ?
N2 C1 1.459(6) . ?
N3 C15 1.459(5) . ?
N3 C14 1.460(6) . ?
N3 C16 1.466(6) . ?
N3 Li2 2.365(8) 2_655 ?
N4 C18 1.452(5) . ?
N4 C17 1.464(5) . ?
N4 C19 1.500(5) . ?
N4 Li2 2.118(8) 2_655 ?
C3 C4 1.506(6) . ?
C6 C7 1.512(6) . ?
C6 Li1 2.552(9) 2_655 ?
C7 C8 1.370(6) . ?
C7 C12 1.408(6) . ?
C8 C9 1.391(7) . ?
C9 C10 1.368(7) . ?
C10 C11 1.371(7) . ?
C11 C12 1.373(6) . ?
C16 C17 1.510(6) . ?
C19 C20 1.523(6) . ?
C20 C25 1.388(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.402(7) . ?
C22 C23 1.368(8) . ?
C23 C24 1.365(8) . ?
C24 C25 1.382(7) . ?
