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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014071.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_7014071
loop_
_publ_author_name
'Bickley, Jamie F.'
'Copsey, May C.'
'Jeffery, John C.'
'Leedham, Angela P.'
'Russell, Christopher A.'
'Stalke, Dietmar'
'Steiner, Alexander'
'Stey, Thomas'
'Zacchini, Stefano'
_publ_section_title
;
 From the tetra(amino) phosphonium cation, [P(NHPh)4]+, to the
 tetra(imino) phosphate trianion, [P(NPh)4]3-, two-faced ligands that
 bind anions and cations.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              989
_journal_page_last               995
_journal_paper_doi               10.1039/b400798k
_journal_year                    2004
_chemical_formula_sum            'C38 H50 Li N4 O3.5 P'
_chemical_formula_weight         656.73
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.229(3)
_cell_length_b                   9.9824(7)
_cell_length_c                   18.6572(13)
_cell_measurement_temperature    150(2)
_cell_volume                     7283.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14961
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+6.8605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3991
_reflns_number_total             4754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400798k.txt
_cod_data_source_block           3Lithf3
_cod_original_cell_volume        7283.6(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H50 Li N4 O3.50 P'
_cod_database_code               7014071
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_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
P1 P 0.140737(17) 0.35212(6) 0.40228(3) 0.0265(2) Uani 1 1 d . . .
N1 N 0.10094(5) 0.3772(2) 0.40362(11) 0.0293(5) Uani 1 1 d . . .
C11 C 0.14299(7) 0.1362(2) 0.31061(13) 0.0292(6) Uani 1 1 d . . .
C12 C 0.16361(7) 0.0330(3) 0.28909(14) 0.0360(7) Uani 1 1 d . . .
H12 H 0.1828 0.0054 0.3198 0.043 Uiso 1 1 calc R . .
C13 C 0.15661(8) -0.0302(3) 0.22362(16) 0.0426(8) Uani 1 1 d . . .
H13 H 0.1708 -0.1014 0.2101 0.051 Uiso 1 1 calc R . .
C14 C 0.12922(8) 0.0093(3) 0.17796(16) 0.0434(8) Uani 1 1 d . . .
H14 H 0.1244 -0.0341 0.1330 0.052 Uiso 1 1 calc R . .
C15 C 0.10887(8) 0.1130(3) 0.19860(15) 0.0429(7) Uani 1 1 d . . .
H15 H 0.0901 0.1417 0.1672 0.052 Uiso 1 1 calc R . .
C16 C 0.11542(7) 0.1758(3) 0.26432(14) 0.0368(7) Uani 1 1 d . . .
H16 H 0.1010 0.2463 0.2778 0.044 Uiso 1 1 calc R . .
N2 N 0.15132(5) 0.4701(2) 0.35131(11) 0.0282(5) Uani 1 1 d . . .
C21 C 0.16610(6) 0.4493(3) 0.53400(13) 0.0282(6) Uani 1 1 d . . .
C22 C 0.15049(7) 0.5735(3) 0.52401(14) 0.0349(7) Uani 1 1 d . . .
H22 H 0.1373 0.5928 0.4803 0.042 Uiso 1 1 calc R . .
C23 C 0.15411(7) 0.6689(3) 0.57762(15) 0.0398(7) Uani 1 1 d . . .
H23 H 0.1430 0.7530 0.5705 0.048 Uiso 1 1 calc R . .
C24 C 0.17344(7) 0.6448(3) 0.64129(15) 0.0417(8) Uani 1 1 d . . .
H24 H 0.1760 0.7116 0.6776 0.050 Uiso 1 1 calc R . .
C25 C 0.18891(7) 0.5221(3) 0.65109(15) 0.0429(8) Uani 1 1 d . . .
H25 H 0.2025 0.5044 0.6945 0.051 Uiso 1 1 calc R . .
C26 C 0.18505(7) 0.4242(3) 0.59889(13) 0.0356(7) Uani 1 1 d . . .
H26 H 0.1954 0.3390 0.6073 0.043 Uiso 1 1 calc R . .
N3 N 0.16344(6) 0.3486(2) 0.48132(11) 0.0296(6) Uani 1 1 d . . .
H3 H 0.1755(6) 0.287(3) 0.4903(13) 0.018(7) Uiso 1 1 d . . .
C31 C 0.07801(7) 0.3087(3) 0.44333(13) 0.0304(6) Uani 1 1 d . . .
C32 C 0.04316(7) 0.3259(3) 0.42461(17) 0.0490(8) Uani 1 1 d . . .
H32 H 0.0361 0.3814 0.3848 0.059 Uiso 1 1 calc R . .
C33 C 0.01870(8) 0.2648(4) 0.46206(19) 0.0666(11) Uani 1 1 d . . .
H33 H -0.0048 0.2788 0.4477 0.080 Uiso 1 1 calc R . .
C34 C 0.02768(8) 0.1836(3) 0.52005(18) 0.0572(9) Uani 1 1 d . . .
H34 H 0.0107 0.1404 0.5454 0.069 Uiso 1 1 calc R . .
C35 C 0.06169(8) 0.1668(3) 0.54019(16) 0.0456(8) Uani 1 1 d . . .
H35 H 0.0683 0.1124 0.5807 0.055 Uiso 1 1 calc R . .
C36 C 0.08659(7) 0.2271(3) 0.50292(14) 0.0371(7) Uani 1 1 d . . .
H36 H 0.1100 0.2128 0.5181 0.045 Uiso 1 1 calc R . .
N4 N 0.15031(7) 0.1955(2) 0.37807(12) 0.0310(6) Uani 1 1 d . . .
H4 H 0.1656(7) 0.166(3) 0.3998(15) 0.028(9) Uiso 1 1 d . . .
C41 C 0.18475(7) 0.5039(3) 0.33926(12) 0.0282(6) Uani 1 1 d . . .
C42 C 0.19191(7) 0.6380(3) 0.32297(14) 0.0373(7) Uani 1 1 d . . .
H42 H 0.1740 0.7020 0.3216 0.045 Uiso 1 1 calc R . .
C43 C 0.22423(8) 0.6791(3) 0.30893(16) 0.0449(8) Uani 1 1 d . . .
H43 H 0.2282 0.7705 0.2983 0.054 Uiso 1 1 calc R . .
C44 C 0.25093(8) 0.5889(3) 0.31019(15) 0.0455(8) Uani 1 1 d . . .
H44 H 0.2732 0.6172 0.3003 0.055 Uiso 1 1 calc R . .
C45 C 0.24462(7) 0.4569(3) 0.32606(14) 0.0403(7) Uani 1 1 d . . .
H45 H 0.2627 0.3936 0.3271 0.048 Uiso 1 1 calc R . .
C46 C 0.21225(7) 0.4152(3) 0.34053(13) 0.0337(7) Uani 1 1 d . . .
H46 H 0.2087 0.3236 0.3516 0.040 Uiso 1 1 calc R . .
Li1 Li 0.10303(12) 0.5382(5) 0.3370(2) 0.0380(11) Uani 1 1 d . A .
O1 O 0.08138(5) 0.5549(3) 0.24195(10) 0.0595(7) Uani 1 1 d D . .
C101 C 0.09698(17) 0.5587(10) 0.1766(3) 0.050(2) Uiso 0.564(13) 1 d PD A 1
H10A H 0.1189 0.5089 0.1800 0.059 Uiso 0.564(13) 1 calc PR A 1
H10B H 0.1012 0.6520 0.1615 0.059 Uiso 0.564(13) 1 calc PR A 1
C102 C 0.0706(2) 0.4910(11) 0.1256(5) 0.063(4) Uiso 0.564(13) 1 d PD A 1
H10C H 0.0755 0.3941 0.1215 0.075 Uiso 0.564(13) 1 calc PR A 1
H10D H 0.0698 0.5320 0.0772 0.075 Uiso 0.564(13) 1 calc PR A 1
C103 C 0.0364(2) 0.5148(11) 0.1612(5) 0.073(4) Uiso 0.564(13) 1 d PD A 1
H10E H 0.0187 0.5560 0.1272 0.088 Uiso 0.564(13) 1 calc PR A 1
H10F H 0.0273 0.4308 0.1806 0.088 Uiso 0.564(13) 1 calc PR A 1
C104 C 0.04868(15) 0.6121(9) 0.2213(3) 0.048(2) Uiso 0.564(13) 1 d PD A 1
H10G H 0.0507 0.7048 0.2032 0.057 Uiso 0.564(13) 1 calc PR A 1
H10H H 0.0335 0.6111 0.2613 0.057 Uiso 0.564(13) 1 calc PR A 1
C1A1 C 0.09475(19) 0.5155(11) 0.1745(4) 0.034(2) Uiso 0.436(13) 1 d PD A 2
H1A1 H 0.1103 0.4378 0.1820 0.041 Uiso 0.436(13) 1 calc PR A 2
H1A2 H 0.1075 0.5904 0.1544 0.041 Uiso 0.436(13) 1 calc PR A 2
C1A2 C 0.0638(3) 0.4787(14) 0.1243(6) 0.055(4) Uiso 0.436(13) 1 d PD A 2
H1A3 H 0.0668 0.5084 0.0746 0.066 Uiso 0.436(13) 1 calc PR A 2
H1A4 H 0.0599 0.3807 0.1242 0.066 Uiso 0.436(13) 1 calc PR A 2
C1A3 C 0.0346(3) 0.5509(15) 0.1540(5) 0.065(4) Uiso 0.436(13) 1 d PD A 2
H1A5 H 0.0332 0.6449 0.1371 0.079 Uiso 0.436(13) 1 calc PR A 2
H1A6 H 0.0126 0.5054 0.1409 0.079 Uiso 0.436(13) 1 calc PR A 2
C1A4 C 0.04391(18) 0.5436(12) 0.2315(4) 0.047(3) Uiso 0.436(13) 1 d PD A 2
H1A7 H 0.0363 0.4574 0.2510 0.056 Uiso 0.436(13) 1 calc PR A 2
H1A8 H 0.0329 0.6175 0.2567 0.056 Uiso 0.436(13) 1 calc PR A 2
O2 O 0.08692(6) 0.69886(19) 0.38033(11) 0.0558(6) Uani 1 1 d D . .
C201 C 0.0619(2) 0.7112(7) 0.4307(4) 0.052(2) Uiso 0.601(13) 1 d PD A 1
H20A H 0.0644 0.6396 0.4675 0.062 Uiso 0.601(13) 1 calc PR A 1
H20B H 0.0385 0.7071 0.4065 0.062 Uiso 0.601(13) 1 calc PR A 1
C202 C 0.0690(2) 0.8487(7) 0.4644(4) 0.050(3) Uiso 0.601(13) 1 d PD A 1
H20C H 0.0489 0.8840 0.4871 0.059 Uiso 0.601(13) 1 calc PR A 1
H20D H 0.0889 0.8465 0.5004 0.059 Uiso 0.601(13) 1 calc PR A 1
C203 C 0.0763(2) 0.9277(5) 0.3997(3) 0.050(2) Uiso 0.601(13) 1 d PD A 1
H20E H 0.0873 1.0145 0.4128 0.061 Uiso 0.601(13) 1 calc PR A 1
H20F H 0.0554 0.9433 0.3676 0.061 Uiso 0.601(13) 1 calc PR A 1
C204 C 0.1012(2) 0.8309(5) 0.3659(3) 0.0421(18) Uiso 0.601(13) 1 d PD A 1
H20G H 0.1016 0.8469 0.3137 0.050 Uiso 0.601(13) 1 calc PR A 1
H20H H 0.1247 0.8402 0.3890 0.050 Uiso 0.601(13) 1 calc PR A 1
C2A1 C 0.0694(3) 0.7051(8) 0.4464(5) 0.029(3) Uiso 0.399(13) 1 d PD A 2
H2A1 H 0.0447 0.6868 0.4361 0.034 Uiso 0.399(13) 1 calc PR A 2
H2A2 H 0.0790 0.6377 0.4813 0.034 Uiso 0.399(13) 1 calc PR A 2
C2A2 C 0.0745(4) 0.8386(11) 0.4753(7) 0.052(5) Uiso 0.399(13) 1 d PD A 2
H2A3 H 0.0891 0.8368 0.5210 0.062 Uiso 0.399(13) 1 calc PR A 2
H2A4 H 0.0524 0.8811 0.4838 0.062 Uiso 0.399(13) 1 calc PR A 2
C2A3 C 0.0922(4) 0.9135(11) 0.4169(6) 0.076(4) Uiso 0.399(13) 1 d PD A 2
H2A5 H 0.1170 0.9220 0.4305 0.091 Uiso 0.399(13) 1 calc PR A 2
H2A6 H 0.0824 1.0043 0.4096 0.091 Uiso 0.399(13) 1 calc PR A 2
C2A4 C 0.0859(3) 0.8291(7) 0.3483(4) 0.047(3) Uiso 0.399(13) 1 d PD A 2
H2A7 H 0.0634 0.8485 0.3226 0.056 Uiso 0.399(13) 1 calc PR A 2
H2A8 H 0.1042 0.8414 0.3152 0.056 Uiso 0.399(13) 1 calc PR A 2
O3 O 0.20342(5) 0.10270(19) 0.48992(12) 0.0493(6) Uani 1 1 d D . .
C301 C 0.1884(2) -0.0208(6) 0.5145(4) 0.036(3) Uiso 0.65(2) 1 d PD B 1
H30A H 0.1634 -0.0226 0.5015 0.044 Uiso 0.65(2) 1 calc PR B 1
H30B H 0.1925 -0.0301 0.5673 0.044 Uiso 0.65(2) 1 calc PR B 1
C302 C 0.20574(18) -0.1283(5) 0.4773(5) 0.0458(18) Uiso 0.65(2) 1 d PD B 1
H30C H 0.1964 -0.1379 0.4267 0.055 Uiso 0.65(2) 1 calc PR B 1
H30D H 0.2043 -0.2153 0.5023 0.055 Uiso 0.65(2) 1 calc PR B 1
C303 C 0.24353(13) -0.0720(5) 0.4826(5) 0.034(2) Uiso 0.65(2) 1 d PD B 1
H30E H 0.2557 -0.0929 0.5298 0.041 Uiso 0.65(2) 1 calc PR B 1
H30F H 0.2567 -0.1081 0.4439 0.041 Uiso 0.65(2) 1 calc PR B 1
C304 C 0.23755(14) 0.0757(5) 0.4739(5) 0.039(2) Uiso 0.65(2) 1 d PD B 1
H30G H 0.2538 0.1261 0.5070 0.047 Uiso 0.65(2) 1 calc PR B 1
H30H H 0.2410 0.1033 0.4240 0.047 Uiso 0.65(2) 1 calc PR B 1
C3A1 C 0.1922(4) -0.0101(12) 0.5245(9) 0.044(6) Uiso 0.35(2) 1 d PD B 2
H3A1 H 0.1676 -0.0258 0.5115 0.053 Uiso 0.35(2) 1 calc PR B 2
H3A2 H 0.1959 0.0002 0.5773 0.053 Uiso 0.35(2) 1 calc PR B 2
C3A2 C 0.2137(3) -0.1265(9) 0.4986(8) 0.038(3) Uiso 0.35(2) 1 d PD B 2
H3A3 H 0.2218 -0.1840 0.5397 0.046 Uiso 0.35(2) 1 calc PR B 2
H3A4 H 0.1999 -0.1818 0.4632 0.046 Uiso 0.35(2) 1 calc PR B 2
C3A3 C 0.2419(4) -0.0692(13) 0.4664(12) 0.079(8) Uiso 0.35(2) 1 d PD B 2
H3A5 H 0.2452 -0.1149 0.4204 0.095 Uiso 0.35(2) 1 calc PR B 2
H3A6 H 0.2630 -0.0806 0.4986 0.095 Uiso 0.35(2) 1 calc PR B 2
C3A4 C 0.2354(3) 0.0729(9) 0.4536(9) 0.034(3) Uiso 0.35(2) 1 d PD B 2
H3A7 H 0.2320 0.0917 0.4015 0.041 Uiso 0.35(2) 1 calc PR B 2
H3A8 H 0.2547 0.1277 0.4746 0.041 Uiso 0.35(2) 1 calc PR B 2
O4 O 0.0000 -0.0889(5) 0.2500 0.144(2) Uani 1 2 d S . .
C401 C 0.01646(13) 0.1310(5) 0.2379(3) 0.1084(17) Uani 1 1 d . . .
H40A H 0.0341 0.1462 0.2781 0.130 Uiso 1 1 calc R . .
H40B H 0.0187 0.2004 0.2007 0.130 Uiso 1 1 calc R . .
C402 C 0.01927(15) -0.0048(6) 0.2077(3) 0.126(2) Uani 1 1 d . . .
H40C H 0.0100 -0.0068 0.1569 0.151 Uiso 1 1 calc R . .
H40D H 0.0435 -0.0340 0.2104 0.151 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1 P1 N2 101.34(11) . . ?
N1 P1 N3 116.72(11) . . ?
N2 P1 N3 113.56(11) . . ?
N1 P1 N4 113.15(12) . . ?
N2 P1 N4 117.05(11) . . ?
N3 P1 N4 95.94(13) . . ?
N1 P1 Li1 51.16(12) . . ?
N2 P1 Li1 50.18(12) . . ?
N3 P1 Li1 132.24(14) . . ?
N4 P1 Li1 131.81(14) . . ?
C31 N1 P1 127.68(18) . . ?
C31 N1 Li1 140.6(2) . . ?
P1 N1 Li1 91.59(16) . . ?
C16 C11 C12 118.3(2) . . ?
C16 C11 N4 122.3(2) . . ?
C12 C11 N4 119.4(2) . . ?
C13 C12 C11 120.9(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 118.9(3) . . ?
C14 C15 C16 121.1(3) . . ?
C15 C16 C11 120.3(3) . . ?
C41 N2 P1 124.80(18) . . ?
C41 N2 Li1 142.0(2) . . ?
P1 N2 Li1 92.41(16) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 N3 122.5(2) . . ?
C26 C21 N3 119.0(2) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 121.5(3) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C25 C26 121.0(3) . . ?
C25 C26 C21 120.5(3) . . ?
C21 N3 P1 127.7(2) . . ?
N1 C31 C32 118.0(2) . . ?
N1 C31 C36 125.8(2) . . ?
C32 C31 C36 116.1(2) . . ?
C33 C32 C31 121.9(3) . . ?
C32 C33 C34 121.0(3) . . ?
C35 C34 C33 118.2(3) . . ?
C34 C35 C36 121.4(3) . . ?
C35 C36 C31 121.3(3) . . ?
C11 N4 P1 127.0(2) . . ?
N2 C41 C46 125.6(2) . . ?
N2 C41 C42 118.2(2) . . ?
C46 C41 C42 116.2(2) . . ?
C43 C42 C41 121.8(3) . . ?
C42 C43 C44 120.8(3) . . ?
C45 C44 C43 118.6(3) . . ?
C44 C45 C46 120.9(3) . . ?
C45 C46 C41 121.8(3) . . ?
O1 Li1 O2 100.4(2) . . ?
O1 Li1 N2 119.8(2) . . ?
O2 Li1 N2 124.3(3) . . ?
O1 Li1 N1 126.8(3) . . ?
O2 Li1 N1 111.8(2) . . ?
N2 Li1 N1 74.66(17) . . ?
O1 Li1 P1 133.5(2) . . ?
O2 Li1 P1 126.1(2) . . ?
N2 Li1 P1 37.40(10) . . ?
N1 Li1 P1 37.25(10) . . ?
C101 O1 C104 101.4(4) . . ?
C101 O1 C1A1 17.6(4) . . ?
C104 O1 C1A1 104.6(4) . . ?
C101 O1 C1A4 112.7(4) . . ?
C104 O1 C1A4 29.4(3) . . ?
C1A1 O1 C1A4 106.8(4) . . ?
C101 O1 Li1 127.9(3) . . ?
C104 O1 Li1 127.5(3) . . ?
C1A1 O1 Li1 127.9(4) . . ?
C1A4 O1 Li1 118.8(3) . . ?
O1 C101 C102 102.2(6) . . ?
C101 C102 C103 103.5(6) . . ?
C104 C103 C102 100.1(6) . . ?
O1 C104 C103 99.8(6) . . ?
O1 C1A1 C1A2 105.8(6) . . ?
C1A3 C1A2 C1A1 104.6(7) . . ?
C1A4 C1A3 C1A2 101.8(8) . . ?
C1A3 C1A4 O1 107.1(6) . . ?
C201 O2 C2A4 101.5(5) . . ?
C201 O2 C2A1 16.1(5) . . ?
C2A4 O2 C2A1 108.3(5) . . ?
C201 O2 C204 109.8(3) . . ?
C2A4 O2 C204 26.4(4) . . ?
C2A1 O2 C204 109.2(4) . . ?
C201 O2 Li1 128.2(3) . . ?
C2A4 O2 Li1 125.6(3) . . ?
C2A1 O2 Li1 125.6(4) . . ?
C204 O2 Li1 122.0(3) . . ?
O2 C201 C202 103.7(5) . . ?
C203 C202 C201 100.6(6) . . ?
C202 C203 C204 99.7(5) . . ?
O2 C204 C203 103.0(4) . . ?
C2A2 C2A1 O2 107.1(6) . . ?
C2A1 C2A2 C2A3 104.0(8) . . ?
C2A2 C2A3 C2A4 105.8(8) . . ?
O2 C2A4 C2A3 98.7(7) . . ?
C3A1 O3 C304 106.3(6) . . ?
C3A1 O3 C301 9.8(10) . . ?
C304 O3 C301 108.5(4) . . ?
C3A1 O3 C3A4 110.8(6) . . ?
C304 O3 C3A4 14.7(6) . . ?
C301 O3 C3A4 110.4(5) . . ?
O3 C301 C302 104.7(4) . . ?
C301 C302 C303 100.2(5) . . ?
C304 C303 C302 101.8(4) . . ?
O3 C304 C303 107.8(4) . . ?
O3 C3A1 C3A2 105.5(8) . . ?
C3A3 C3A2 C3A1 107.1(8) . . ?
C3A2 C3A3 C3A4 109.1(10) . . ?
C3A3 C3A4 O3 105.2(7) . . ?
C402 O4 C402 107.0(5) 2 . ?
C401 C401 C402 102.8(3) 2 . ?
O4 C402 C401 105.9(4) . . ?
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
P1 N1 1.583(2) . ?
P1 N2 1.590(2) . ?
P1 N3 1.662(2) . ?
P1 N4 1.678(2) . ?
P1 Li1 2.615(4) . ?
N1 C31 1.389(3) . ?
N1 Li1 2.037(5) . ?
C11 C16 1.387(4) . ?
C11 C12 1.389(4) . ?
C11 N4 1.400(3) . ?
C12 C13 1.383(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.383(4) . ?
N2 C41 1.390(3) . ?
N2 Li1 2.010(5) . ?
C21 C22 1.389(4) . ?
C21 C26 1.393(4) . ?
C21 N3 1.404(3) . ?
C22 C23 1.380(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.380(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.374(4) . ?
C33 C34 1.375(5) . ?
C34 C35 1.368(4) . ?
C35 C36 1.381(4) . ?
C41 C46 1.394(4) . ?
C41 C42 1.406(4) . ?
C42 C43 1.377(4) . ?
C43 C44 1.380(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.383(4) . ?
Li1 O1 1.913(5) . ?
Li1 O2 1.925(5) . ?
O1 C101 1.408(6) . ?
O1 C104 1.429(6) . ?
O1 C1A1 1.455(7) . ?
O1 C1A4 1.472(7) . ?
C101 C102 1.509(10) . ?
C102 C103 1.563(10) . ?
C103 C104 1.532(9) . ?
C1A1 C1A2 1.520(11) . ?
C1A2 C1A3 1.493(11) . ?
C1A3 C1A4 1.465(10) . ?
O2 C201 1.419(6) . ?
O2 C2A4 1.431(7) . ?
O2 C2A1 1.459(7) . ?
O2 C204 1.465(5) . ?
C201 C202 1.526(8) . ?
C202 C203 1.488(8) . ?
C203 C204 1.543(8) . ?
C2A1 C2A2 1.446(11) . ?
C2A2 C2A3 1.531(12) . ?
C2A3 C2A4 1.537(12) . ?
O3 C3A1 1.386(11) . ?
O3 C304 1.420(6) . ?
O3 C301 1.457(6) . ?
O3 C3A4 1.500(9) . ?
C301 C302 1.474(7) . ?
C302 C303 1.581(8) . ?
C303 C304 1.499(7) . ?
C3A1 C3A2 1.534(12) . ?
C3A2 C3A3 1.420(12) . ?
C3A3 C3A4 1.458(12) . ?
O4 C402 1.411(6) 2 ?
O4 C402 1.411(6) . ?
C401 C401 1.401(9) 2 ?
C401 C402 1.475(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O3 0.79(3) 2.14(3) 2.911(3) 166(2) .
N4 H4 O3 0.76(3) 2.24(3) 2.978(3) 164(3) .
