#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313843.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_4313843
loop_
_publ_author_name
'Tristram Chivers'
'Mark Krahn'
'Gabriele Schatte'
'Masood Parvez'
_publ_contact_author_address
; Department of Chemistry
    University of Calgary
    Calgary Alberta T2N 1N4
    Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
 Lithiation of Tris(alkyl- and arylamido)orthophosphates EP[N(H)R]3 (E =
 O, S, Se): Imido Substituent Effects and PE Bond Cleavage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3994
_journal_page_last               4005
_journal_paper_doi               10.1021/ic034151p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C32 H70 Li2 N6 O2 P2'
_chemical_formula_sum            'C32 H70 Li2 N6 O2 P2'
_chemical_formula_weight         646.76
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.760(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.917(6)
_cell_length_b                   16.255(8)
_cell_length_c                   11.025(5)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.50
_cell_volume                     2022.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  WinGX-1.63
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6284
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS, V 2.01, Software for Area-Detector Absorption
    Corrections; Bruker AXS Inc., Madison, WI, 2000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0422
_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)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1409
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034151psi20030224_104900_7.cif
_cod_data_source_block           9
_cod_original_cell_volume        2022.2(16)
_cod_database_code               4313843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'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
P1 P 0.21972(16) 0.0000 0.95589(18) 0.0635(7) Uani 1 2 d S . .
P2 P 0.44303(16) 0.0000 0.97235(16) 0.0555(6) Uani 1 2 d S . .
N1 N 0.1564(5) 0.0000 0.7991(5) 0.0699(17) Uani 1 2 d S . .
N2 N 0.1338(5) 0.0000 1.0331(6) 0.0805(19) Uani 1 2 d S . .
N3 N 0.3355(4) 0.06918(19) 0.9820(4) 0.0595(10) Uani 1 1 d . . .
N4 N 0.5683(5) 0.0000 1.0674(6) 0.0671(16) Uani 1 2 d S . .
N5 N 0.4323(5) 0.0000 0.8199(5) 0.0584(15) Uani 1 2 d S . .
C10 C 0.0289(8) 0.0000 0.7333(10) 0.092(3) Uani 1 2 d S . .
C11 C -0.0351(6) 0.0765(4) 0.7640(7) 0.123(3) Uani 1 1 d . . .
H11A H -0.0234 0.0783 0.8543 0.148 Uiso 1 1 calc R . .
H11B H -0.1183 0.0730 0.7178 0.148 Uiso 1 1 calc R . .
H11C H -0.0032 0.1255 0.7391 0.148 Uiso 1 1 calc R . .
C12 C 0.0090(9) 0.0000 0.5893(10) 0.140(4) Uani 1 2 d S . .
H12A H 0.0460 0.0476 0.5672 0.168 Uiso 0.50 1 calc PR . .
H12B H -0.0745 0.0013 0.5437 0.168 Uiso 1 2 calc SR . .
H12C H 0.0429 -0.0488 0.5666 0.168 Uiso 0.50 1 calc PR . .
C20 C 0.1181(10) 0.0000 1.1583(10) 0.093(3) Uani 1 2 d S . .
C21 C 0.2357(10) 0.0000 1.2712(10) 0.136(4) Uani 1 2 d S . .
H21A H 0.2800 -0.0487 1.2673 0.163 Uiso 0.50 1 calc PR . .
H21B H 0.2189 0.0010 1.3507 0.163 Uiso 1 2 calc SR . .
H21C H 0.2813 0.0477 1.2655 0.163 Uiso 0.50 1 calc PR . .
C22 C 0.0465(7) 0.0770(5) 1.1677(8) 0.141(3) Uani 1 1 d . . .
H22A H -0.0269 0.0773 1.0982 0.169 Uiso 1 1 calc R . .
H22B H 0.0913 0.1253 1.1631 0.169 Uiso 1 1 calc R . .
H22C H 0.0305 0.0765 1.2476 0.169 Uiso 1 1 calc R . .
C30 C 0.3430(5) 0.1602(3) 1.0093(4) 0.0680(15) Uani 1 1 d . . .
C31 C 0.2207(6) 0.1994(3) 0.9499(6) 0.103(2) Uani 1 1 d . . .
H31A H 0.1655 0.1748 0.9862 0.123 Uiso 1 1 calc R . .
H31B H 0.1941 0.1907 0.8590 0.123 Uiso 1 1 calc R . .
H31C H 0.2257 0.2574 0.9674 0.123 Uiso 1 1 calc R . .
C32 C 0.3862(6) 0.1761(4) 1.1541(5) 0.120(2) Uani 1 1 d . . .
H32A H 0.3312 0.1526 1.1916 0.144 Uiso 1 1 calc R . .
H32B H 0.3919 0.2343 1.1697 0.144 Uiso 1 1 calc R . .
H32C H 0.4628 0.1514 1.1917 0.144 Uiso 1 1 calc R . .
C33 C 0.4327(6) 0.1999(3) 0.9546(6) 0.0992(19) Uani 1 1 d . . .
H33A H 0.4080 0.1914 0.8636 0.119 Uiso 1 1 calc R . .
H33B H 0.5092 0.1754 0.9934 0.119 Uiso 1 1 calc R . .
H33C H 0.4371 0.2578 0.9724 0.119 Uiso 1 1 calc R . .
C40 C 0.6512(7) 0.0000 1.1943(8) 0.068(2) Uani 1 2 d S . .
C41 C 0.5894(8) 0.0000 1.3017(8) 0.109(3) Uani 1 2 d S . .
H41A H 0.5398 -0.0477 1.2919 0.130 Uiso 0.50 1 calc PR . .
H41B H 0.5421 0.0487 1.2939 0.130 Uiso 0.50 1 calc PR . .
H41C H 0.6490 -0.0011 1.3846 0.130 Uiso 1 2 calc SR . .
C42 C 0.7295(6) 0.0773(4) 1.2124(6) 0.110(2) Uani 1 1 d . . .
H42A H 0.6808 0.1255 1.2019 0.133 Uiso 1 1 calc R . .
H42B H 0.7699 0.0775 1.1498 0.133 Uiso 1 1 calc R . .
H42C H 0.7866 0.0770 1.2968 0.133 Uiso 1 1 calc R . .
C50 C 0.5336(7) 0.0000 0.7709(8) 0.072(2) Uani 1 2 d S . .
C51 C 0.4852(9) 0.0000 0.6261(9) 0.125(4) Uani 1 2 d S . .
H51A H 0.4334 -0.0463 0.5976 0.151 Uiso 0.50 1 calc PR . .
H51B H 0.5495 -0.0036 0.5918 0.151 Uiso 0.50 1 calc PR . .
H51C H 0.4418 0.0499 0.5971 0.151 Uiso 0.50 1 calc PR . .
C52 C 0.6140(6) 0.0761(4) 0.8110(6) 0.107(2) Uani 1 1 d . . .
H52A H 0.6450 0.0789 0.9027 0.128 Uiso 1 1 calc R . .
H52B H 0.5688 0.1248 0.7786 0.128 Uiso 1 1 calc R . .
H52C H 0.6783 0.0721 0.7766 0.128 Uiso 1 1 calc R . .
O1 O 0.2439(4) 0.1670(3) 0.6198(4) 0.1116(13) Uani 1 1 d DU . .
C1 C 0.3310(13) 0.2127(10) 0.5869(18) 0.162(6) Uani 0.50 1 d PDU A 1
H1A H 0.3808 0.2416 0.6620 0.195 Uiso 0.50 1 calc PR A 1
H1B H 0.3808 0.1755 0.5581 0.195 Uiso 0.50 1 calc PR A 1
C2 C 0.2781(19) 0.2697(13) 0.4898(18) 0.165(7) Uani 0.50 1 d PDU A 1
H2A H 0.3297 0.3167 0.4948 0.198 Uiso 0.50 1 calc PR A 1
H2B H 0.2608 0.2446 0.4060 0.198 Uiso 0.50 1 calc PR A 1
C3 C 0.182(2) 0.2917(11) 0.5104(19) 0.165(8) Uani 0.50 1 d PDU A 1
H3A H 0.1120 0.2773 0.4392 0.198 Uiso 0.50 1 calc PR A 1
H3B H 0.1808 0.3502 0.5272 0.198 Uiso 0.50 1 calc PR A 1
C4 C 0.1898(17) 0.2454(9) 0.6187(16) 0.169(6) Uani 0.50 1 d PDU A 1
H4A H 0.1108 0.2374 0.6239 0.203 Uiso 0.50 1 calc PR A 1
H4B H 0.2353 0.2760 0.6940 0.203 Uiso 0.50 1 calc PR A 1
C1' C 0.2731(18) 0.1722(11) 0.5076(14) 0.182(6) Uani 0.50 1 d PDU A 2
H1'1 H 0.2507 0.1213 0.4600 0.218 Uiso 0.50 1 calc PR A 2
H1'2 H 0.3583 0.1782 0.5296 0.218 Uiso 0.50 1 calc PR A 2
C2' C 0.218(2) 0.2378(12) 0.4291(16) 0.188(8) Uani 0.50 1 d PDU A 2
H2'1 H 0.2737 0.2824 0.4351 0.225 Uiso 0.50 1 calc PR A 2
H2'2 H 0.1864 0.2204 0.3405 0.225 Uiso 0.50 1 calc PR A 2
C3' C 0.1341(18) 0.2607(12) 0.471(2) 0.172(8) Uani 0.50 1 d PDU A 2
H3'1 H 0.0608 0.2715 0.4027 0.206 Uiso 0.50 1 calc PR A 2
H3'2 H 0.1558 0.3084 0.5270 0.206 Uiso 0.50 1 calc PR A 2
C4' C 0.1286(12) 0.1899(11) 0.5376(18) 0.178(6) Uani 0.50 1 d PDU A 2
H4'1 H 0.0958 0.1458 0.4775 0.214 Uiso 0.50 1 calc PR A 2
H4'2 H 0.0766 0.1986 0.5884 0.214 Uiso 0.50 1 calc PR A 2
Li1 Li 0.2816(8) 0.0777(5) 0.7598(8) 0.072(2) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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
N2 P1 N1 114.9(3) . . ?
N2 P1 N3 123.3(2) . . ?
N1 P1 N3 104.3(2) . . ?
N2 P1 N3 123.3(2) . 2 ?
N1 P1 N3 104.3(2) . 2 ?
N3 P1 N3 81.0(3) . 2 ?
N2 P1 P2 144.4(3) . . ?
N1 P1 P2 100.7(2) . . ?
N3 P1 P2 41.20(13) . . ?
N3 P1 P2 41.20(13) 2 . ?
N2 P1 Li1 145.1(2) . 2 ?
N1 P1 Li1 48.4(2) . 2 ?
N3 P1 Li1 91.6(2) . 2 ?
N3 P1 Li1 56.0(2) 2 2 ?
P2 P1 Li1 62.46(18) . 2 ?
N2 P1 Li1 145.1(2) . . ?
N1 P1 Li1 48.4(2) . . ?
N3 P1 Li1 56.0(2) . . ?
N3 P1 Li1 91.6(2) 2 . ?
P2 P1 Li1 62.46(18) . . ?
Li1 P1 Li1 53.7(3) 2 . ?
N4 P2 N5 116.1(3) . . ?
N4 P2 N3 122.5(2) . 2 ?
N5 P2 N3 104.3(2) . 2 ?
N4 P2 N3 122.5(2) . . ?
N5 P2 N3 104.3(2) . . ?
N3 P2 N3 80.9(3) 2 . ?
N4 P2 P1 143.1(2) . . ?
N5 P2 P1 100.7(2) . . ?
N3 P2 P1 41.11(14) 2 . ?
N3 P2 P1 41.11(14) . . ?
N4 P2 Li1 146.2(2) . 2 ?
N5 P2 Li1 48.7(2) . 2 ?
N3 P2 Li1 55.8(2) 2 2 ?
N3 P2 Li1 91.2(2) . 2 ?
P1 P2 Li1 62.11(18) . 2 ?
N4 P2 Li1 146.2(2) . . ?
N5 P2 Li1 48.7(2) . . ?
N3 P2 Li1 91.2(2) 2 . ?
N3 P2 Li1 55.8(2) . . ?
P1 P2 Li1 62.11(18) . . ?
Li1 P2 Li1 53.5(3) 2 . ?
C10 N1 P1 125.1(5) . . ?
C10 N1 Li1 126.3(4) . . ?
P1 N1 Li1 95.7(3) . . ?
C10 N1 Li1 126.3(4) . 2 ?
P1 N1 Li1 95.7(3) . 2 ?
Li1 N1 Li1 73.8(5) . 2 ?
C20 N2 P1 147.7(6) . . ?
C30 N3 P1 131.6(4) . . ?
C30 N3 P2 130.7(4) . . ?
P1 N3 P2 97.69(16) . . ?
C30 N3 Li1 97.4(3) . . ?
P1 N3 Li1 85.9(3) . . ?
P2 N3 Li1 86.2(3) . . ?
C40 N4 P2 152.8(5) . . ?
C50 N5 P2 124.8(5) . . ?
C50 N5 Li1 126.7(4) . 2 ?
P2 N5 Li1 95.7(3) . 2 ?
C50 N5 Li1 126.7(4) . . ?
P2 N5 Li1 95.7(3) . . ?
Li1 N5 Li1 73.2(5) 2 . ?
N1 C10 C12 107.9(7) . . ?
N1 C10 C11 113.5(5) . 2 ?
C12 C10 C11 107.7(6) . 2 ?
N1 C10 C11 113.5(5) . . ?
C12 C10 C11 107.7(6) . . ?
C11 C10 C11 106.4(8) 2 . ?
N2 C20 C22 108.0(6) . 2 ?
N2 C20 C22 108.0(6) . . ?
C22 C20 C22 109.1(9) 2 . ?
N2 C20 C21 113.8(8) . . ?
C22 C20 C21 109.0(6) 2 . ?
C22 C20 C21 109.0(6) . . ?
N3 C30 C33 109.9(4) . . ?
N3 C30 C31 109.7(5) . . ?
C33 C30 C31 110.2(4) . . ?
N3 C30 C32 110.6(4) . . ?
C33 C30 C32 107.2(5) . . ?
C31 C30 C32 109.2(5) . . ?
N4 C40 C42 109.0(4) . . ?
N4 C40 C42 109.0(4) . 2 ?
C42 C40 C42 109.4(8) . 2 ?
N4 C40 C41 113.0(7) . . ?
C42 C40 C41 108.1(5) . . ?
C42 C40 C41 108.1(5) 2 . ?
N5 C50 C51 107.9(6) . . ?
N5 C50 C52 113.7(4) . . ?
C51 C50 C52 107.1(5) . . ?
N5 C50 C52 113.7(4) . 2 ?
C51 C50 C52 107.1(5) . 2 ?
C52 C50 C52 107.0(7) . 2 ?
C1' O1 C1 47.7(10) . . ?
C1' O1 C4 100.3(10) . . ?
C1 O1 C4 84.0(9) . . ?
C1' O1 C4' 83.4(9) . . ?
C1 O1 C4' 109.6(10) . . ?
C4 O1 C4' 54.7(9) . . ?
C1' O1 Li1 130.7(7) . . ?
C1 O1 Li1 124.1(8) . . ?
C4 O1 Li1 128.6(7) . . ?
C4' O1 Li1 126.3(8) . . ?
C2 C1 O1 110.8(11) . . ?
C2 C1 C4 75.5(9) . . ?
O1 C1 C4 48.3(6) . . ?
C3 C2 C1 104.8(12) . . ?
C2 C3 C4 100.5(12) . . ?
C3 C4 O1 113.4(11) . . ?
C3 C4 C1 79.3(9) . . ?
O1 C4 C1 47.8(5) . . ?
O1 C1' C2' 113.3(11) . . ?
O1 C1' C4' 49.2(6) . . ?
C2' C1' C4' 73.6(10) . . ?
C3' C2' C1' 105.2(12) . . ?
C3' C2' C4' 43.1(8) . . ?
C1' C2' C4' 64.3(8) . . ?
C2' C3' C4' 97.2(14) . . ?
C3' C4' O1 110.8(12) . . ?
C3' C4' C1' 80.3(9) . . ?
O1 C4' C1' 47.4(6) . . ?
C3' C4' C2' 39.7(8) . . ?
O1 C4' C2' 83.8(8) . . ?
C1' C4' C2' 42.1(5) . . ?
O1 Li1 N1 125.4(5) . . ?
O1 Li1 N5 127.8(5) . . ?
N1 Li1 N5 99.4(4) . . ?
O1 Li1 N3 138.6(4) . . ?
N1 Li1 N3 73.8(3) . . ?
N5 Li1 N3 73.5(3) . . ?
O1 Li1 Li1 134.8(3) . 2 ?
N1 Li1 Li1 53.1(2) . 2 ?
N5 Li1 Li1 53.4(2) . 2 ?
N3 Li1 Li1 86.6(2) . 2 ?
O1 Li1 P1 148.0(4) . . ?
N1 Li1 P1 35.9(2) . . ?
N5 Li1 P1 84.1(3) . . ?
N3 Li1 P1 38.07(16) . . ?
Li1 Li1 P1 63.17(16) 2 . ?
O1 Li1 P2 150.2(4) . . ?
N1 Li1 P2 84.2(3) . . ?
N5 Li1 P2 35.61(19) . . ?
N3 Li1 P2 38.02(16) . . ?
Li1 Li1 P2 63.26(17) 2 . ?
P1 Li1 P2 55.43(17) . . ?
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 N2 1.527(6) . ?
P1 N1 1.649(6) . ?
P1 N3 1.731(4) . ?
P1 N3 1.731(4) 2 ?
P1 P2 2.608(3) . ?
P1 Li1 2.800(9) 2 ?
P1 Li1 2.800(9) . ?
P2 N4 1.524(6) . ?
P2 N5 1.644(5) . ?
P2 N3 1.734(4) 2 ?
P2 N3 1.734(4) . ?
P2 Li1 2.809(9) 2 ?
P2 Li1 2.809(9) . ?
N1 C10 1.457(10) . ?
N1 Li1 2.104(10) . ?
N1 Li1 2.104(10) 2 ?
N2 C20 1.452(10) . ?
N3 C30 1.506(5) . ?
N3 Li1 2.328(10) . ?
N4 C40 1.430(9) . ?
N5 C50 1.474(8) . ?
N5 Li1 2.120(9) 2 ?
N5 Li1 2.120(9) . ?
C10 C12 1.528(11) . ?
C10 C11 1.552(7) 2 ?
C10 C11 1.552(7) . ?
C20 C22 1.537(7) 2 ?
C20 C22 1.537(7) . ?
C20 C21 1.546(12) . ?
C30 C33 1.529(7) . ?
C30 C31 1.532(7) . ?
C30 C32 1.534(6) . ?
C40 C42 1.539(7) . ?
C40 C42 1.539(7) 2 ?
C40 C41 1.583(10) . ?
C50 C51 1.513(10) . ?
C50 C52 1.540(7) . ?
C50 C52 1.540(7) 2 ?
O1 C1' 1.391(11) . ?
O1 C1 1.416(11) . ?
O1 C4 1.427(11) . ?
O1 C4' 1.430(12) . ?
O1 Li1 2.060(9) . ?
C1 C2 1.403(13) . ?
C1 C4 1.902(16) . ?
C2 C3 1.292(15) . ?
C3 C4 1.388(14) . ?
C1' C2' 1.397(13) . ?
C1' C4' 1.877(17) . ?
C2' C3' 1.286(15) . ?
C2' C4' 2.00(2) . ?
C3' C4' 1.376(14) . ?
Li1 Li1 2.527(16) 2 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 P2 N4 0.000(2) . . . . ?
N1 P1 P2 N4 180.000(3) . . . . ?
N3 P1 P2 N4 80.5(2) . . . . ?
N3 P1 P2 N4 -80.5(2) 2 . . . ?
Li1 P1 P2 N4 -149.40(19) 2 . . . ?
Li1 P1 P2 N4 149.40(19) . . . . ?
N2 P1 P2 N5 180.000(1) . . . . ?
N1 P1 P2 N5 0.0 . . . . ?
N3 P1 P2 N5 -99.5(2) . . . . ?
N3 P1 P2 N5 99.5(2) 2 . . . ?
Li1 P1 P2 N5 30.60(19) 2 . . . ?
Li1 P1 P2 N5 -30.60(19) . . . . ?
N2 P1 P2 N3 80.5(2) . . . 2 ?
N1 P1 P2 N3 -99.5(2) . . . 2 ?
N3 P1 P2 N3 161.1(5) . . . 2 ?
Li1 P1 P2 N3 -68.9(3) 2 . . 2 ?
Li1 P1 P2 N3 -130.1(3) . . . 2 ?
N2 P1 P2 N3 -80.5(2) . . . . ?
N1 P1 P2 N3 99.5(2) . . . . ?
N3 P1 P2 N3 -161.1(5) 2 . . . ?
Li1 P1 P2 N3 130.1(3) 2 . . . ?
Li1 P1 P2 N3 68.9(3) . . . . ?
N2 P1 P2 Li1 149.40(19) . . . 2 ?
N1 P1 P2 Li1 -30.60(19) . . . 2 ?
N3 P1 P2 Li1 -130.1(3) . . . 2 ?
N3 P1 P2 Li1 68.9(3) 2 . . 2 ?
Li1 P1 P2 Li1 -61.2(4) . . . 2 ?
N2 P1 P2 Li1 -149.40(19) . . . . ?
N1 P1 P2 Li1 30.60(19) . . . . ?
N3 P1 P2 Li1 -68.9(3) . . . . ?
N3 P1 P2 Li1 130.1(3) 2 . . . ?
Li1 P1 P2 Li1 61.2(4) 2 . . . ?
N2 P1 N1 C10 0.000(2) . . . . ?
N3 P1 N1 C10 -137.91(14) . . . . ?
N3 P1 N1 C10 137.91(14) 2 . . . ?
P2 P1 N1 C10 180.000(3) . . . . ?
Li1 P1 N1 C10 142.9(2) 2 . . . ?
Li1 P1 N1 C10 -142.9(2) . . . . ?
N2 P1 N1 Li1 142.9(2) . . . . ?
N3 P1 N1 Li1 5.0(3) . . . . ?
N3 P1 N1 Li1 -79.2(3) 2 . . . ?
P2 P1 N1 Li1 -37.1(2) . . . . ?
Li1 P1 N1 Li1 -74.3(5) 2 . . . ?
N2 P1 N1 Li1 -142.9(2) . . . 2 ?
N3 P1 N1 Li1 79.2(3) . . . 2 ?
N3 P1 N1 Li1 -5.0(3) 2 . . 2 ?
P2 P1 N1 Li1 37.1(2) . . . 2 ?
Li1 P1 N1 Li1 74.3(5) . . . 2 ?
N1 P1 N2 C20 180.000(8) . . . . ?
N3 P1 N2 C20 -51.0(2) . . . . ?
N3 P1 N2 C20 51.0(2) 2 . . . ?
P2 P1 N2 C20 0.000(8) . . . . ?
Li1 P1 N2 C20 127.9(4) 2 . . . ?
Li1 P1 N2 C20 -127.9(4) . . . . ?
N2 P1 N3 C30 -41.5(6) . . . . ?
N1 P1 N3 C30 91.8(5) . . . . ?
N3 P1 N3 C30 -165.6(3) 2 . . . ?
P2 P1 N3 C30 -178.1(6) . . . . ?
Li1 P1 N3 C30 139.1(5) 2 . . . ?
Li1 P1 N3 C30 96.3(5) . . . . ?
N2 P1 N3 P2 136.6(3) . . . . ?
N1 P1 N3 P2 -90.1(2) . . . . ?
N3 P1 N3 P2 12.5(3) 2 . . . ?
Li1 P1 N3 P2 -42.8(3) 2 . . . ?
Li1 P1 N3 P2 -85.6(3) . . . . ?
N2 P1 N3 Li1 -137.8(3) . . . . ?
N1 P1 N3 Li1 -4.5(3) . . . . ?
N3 P1 N3 Li1 98.1(2) 2 . . . ?
P2 P1 N3 Li1 85.6(3) . . . . ?
Li1 P1 N3 Li1 42.8(3) 2 . . . ?
N4 P2 N3 C30 42.7(5) . . . . ?
N5 P2 N3 C30 -91.8(5) . . . . ?
N3 P2 N3 C30 165.7(3) 2 . . . ?
P1 P2 N3 C30 178.1(6) . . . . ?
Li1 P2 N3 C30 -139.3(5) 2 . . . ?
Li1 P2 N3 C30 -96.5(5) . . . . ?
N4 P2 N3 P1 -135.4(2) . . . . ?
N5 P2 N3 P1 90.1(2) . . . . ?
N3 P2 N3 P1 -12.5(3) 2 . . . ?
Li1 P2 N3 P1 42.6(3) 2 . . . ?
Li1 P2 N3 P1 85.3(3) . . . . ?
N4 P2 N3 Li1 139.3(3) . . . . ?
N5 P2 N3 Li1 4.7(3) . . . . ?
N3 P2 N3 Li1 -97.8(3) 2 . . . ?
P1 P2 N3 Li1 -85.3(3) . . . . ?
Li1 P2 N3 Li1 -42.7(3) 2 . . . ?
N5 P2 N4 C40 180.000(7) . . . . ?
N3 P2 N4 C40 -50.3(2) 2 . . . ?
N3 P2 N4 C40 50.3(2) . . . . ?
P1 P2 N4 C40 0.000(6) . . . . ?
Li1 P2 N4 C40 -126.1(4) 2 . . . ?
Li1 P2 N4 C40 126.1(4) . . . . ?
N4 P2 N5 C50 0.000(2) . . . . ?
N3 P2 N5 C50 -137.99(15) 2 . . . ?
N3 P2 N5 C50 137.99(15) . . . . ?
P1 P2 N5 C50 180.000(3) . . . . ?
Li1 P2 N5 C50 -143.2(2) 2 . . . ?
Li1 P2 N5 C50 143.2(2) . . . . ?
N4 P2 N5 Li1 143.2(2) . . . 2 ?
N3 P2 N5 Li1 5.2(3) 2 . . 2 ?
N3 P2 N5 Li1 -78.8(3) . . . 2 ?
P1 P2 N5 Li1 -36.8(2) . . . 2 ?
Li1 P2 N5 Li1 -73.6(5) . . . 2 ?
N4 P2 N5 Li1 -143.2(2) . . . . ?
N3 P2 N5 Li1 78.8(3) 2 . . . ?
N3 P2 N5 Li1 -5.2(3) . . . . ?
P1 P2 N5 Li1 36.8(2) . . . . ?
Li1 P2 N5 Li1 73.6(5) 2 . . . ?
P1 N1 C10 C12 180.000(2) . . . . ?
Li1 N1 C10 C12 48.2(4) . . . . ?
Li1 N1 C10 C12 -48.2(4) 2 . . . ?
P1 N1 C10 C11 -60.8(6) . . . 2 ?
Li1 N1 C10 C11 167.4(5) . . . 2 ?
Li1 N1 C10 C11 71.0(9) 2 . . 2 ?
P1 N1 C10 C11 60.8(6) . . . . ?
Li1 N1 C10 C11 -71.0(9) . . . . ?
Li1 N1 C10 C11 -167.4(5) 2 . . . ?
P1 N2 C20 C22 -121.1(6) . . . 2 ?
P1 N2 C20 C22 121.1(6) . . . . ?
P1 N2 C20 C21 0.000(8) . . . . ?
P1 N3 C30 C33 -149.2(4) . . . . ?
P2 N3 C30 C33 33.3(7) . . . . ?
Li1 N3 C30 C33 -58.1(5) . . . . ?
P1 N3 C30 C31 -27.9(6) . . . . ?
P2 N3 C30 C31 154.6(4) . . . . ?
Li1 N3 C30 C31 63.2(4) . . . . ?
P1 N3 C30 C32 92.6(6) . . . . ?
P2 N3 C30 C32 -84.9(6) . . . . ?
Li1 N3 C30 C32 -176.3(5) . . . . ?
P2 N4 C40 C42 -120.3(5) . . . . ?
P2 N4 C40 C42 120.3(5) . . . 2 ?
P2 N4 C40 C41 0.000(5) . . . . ?
P2 N5 C50 C51 180.000(3) . . . . ?
Li1 N5 C50 C51 48.0(4) 2 . . . ?
Li1 N5 C50 C51 -48.0(4) . . . . ?
P2 N5 C50 C52 -61.4(5) . . . . ?
Li1 N5 C50 C52 166.6(5) 2 . . . ?
Li1 N5 C50 C52 70.6(8) . . . . ?
P2 N5 C50 C52 61.4(5) . . . 2 ?
Li1 N5 C50 C52 -70.6(8) 2 . . 2 ?
Li1 N5 C50 C52 -166.6(5) . . . 2 ?
C1' O1 C1 C2 64.3(19) . . . . ?
C4 O1 C1 C2 -45.6(16) . . . . ?
C4' O1 C1 C2 4(2) . . . . ?
Li1 O1 C1 C2 -179.0(13) . . . . ?
C1' O1 C1 C4 109.9(14) . . . . ?
C4' O1 C1 C4 49.2(10) . . . . ?
Li1 O1 C1 C4 -133.4(10) . . . . ?
O1 C1 C2 C3 33(3) . . . . ?
C4 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 O1 -35(3) . . . . ?
C2 C3 C4 C1 -0.4(19) . . . . ?
C1' O1 C4 C3 3.2(19) . . . . ?
C1 O1 C4 C3 48.1(17) . . . . ?
C4' O1 C4 C3 -71(2) . . . . ?
Li1 O1 C4 C3 177.7(13) . . . . ?
C1' O1 C4 C1 -45.0(10) . . . . ?
C4' O1 C4 C1 -119.1(13) . . . . ?
Li1 O1 C4 C1 129.6(11) . . . . ?
C2 C1 C4 C3 0.4(18) . . . . ?
O1 C1 C4 C3 -136.0(17) . . . . ?
C2 C1 C4 O1 136.4(16) . . . . ?
C1 O1 C1' C2' -85(2) . . . . ?
C4 O1 C1' C2' -13.3(19) . . . . ?
C4' O1 C1' C2' 38.9(17) . . . . ?
Li1 O1 C1' C2' 172.3(14) . . . . ?
C1 O1 C1' C4' -124.2(14) . . . . ?
C4 O1 C1' C4' -52.3(10) . . . . ?
Li1 O1 C1' C4' 133.4(11) . . . . ?
O1 C1' C2' C3' -16(3) . . . . ?
C4' C1' C2' C3' 14(2) . . . . ?
O1 C1' C2' C4' -29.7(13) . . . . ?
C1' C2' C3' C4' -19(3) . . . . ?
C2' C3' C4' O1 50(2) . . . . ?
C2' C3' C4' C1' 13.5(18) . . . . ?
C1' O1 C4' C3' -53.6(17) . . . . ?
C1 O1 C4' C3' -13(2) . . . . ?
C4 O1 C4' C3' 54.0(19) . . . . ?
Li1 O1 C4' C3' 169.5(14) . . . . ?
C1 O1 C4' C1' 40.5(12) . . . . ?
C4 O1 C4' C1' 107.7(13) . . . . ?
Li1 O1 C4' C1' -136.9(10) . . . . ?
C1' O1 C4' C2' -24.0(10) . . . . ?
C1 O1 C4' C2' 16.5(13) . . . . ?
C4 O1 C4' C2' 83.7(12) . . . . ?
Li1 O1 C4' C2' -160.8(8) . . . . ?
O1 C1' C4' C3' 130.2(17) . . . . ?
C2' C1' C4' C3' -12.8(18) . . . . ?
C2' C1' C4' O1 -143.0(16) . . . . ?
O1 C1' C4' C2' 143.0(16) . . . . ?
C1' C2' C4' C3' 160(3) . . . . ?
C3' C2' C4' O1 -134(2) . . . . ?
C1' C2' C4' O1 26.5(11) . . . . ?
C3' C2' C4' C1' -160(3) . . . . ?
C1' O1 Li1 N1 -112.7(13) . . . . ?
C1 O1 Li1 N1 -173.4(11) . . . . ?
C4 O1 Li1 N1 74.4(13) . . . . ?
C4' O1 Li1 N1 3.6(13) . . . . ?
C1' O1 Li1 N5 30.7(14) . . . . ?
C1 O1 Li1 N5 -29.9(12) . . . . ?
C4 O1 Li1 N5 -142.2(12) . . . . ?
C4' O1 Li1 N5 147.1(12) . . . . ?
C1' O1 Li1 N3 140.4(13) . . . . ?
C1 O1 Li1 N3 79.8(12) . . . . ?
C4 O1 Li1 N3 -32.5(14) . . . . ?
C4' O1 Li1 N3 -103.2(13) . . . . ?
C1' O1 Li1 Li1 -42.2(13) . . . 2 ?
C1 O1 Li1 Li1 -102.8(11) . . . 2 ?
C4 O1 Li1 Li1 144.9(12) . . . 2 ?
C4' O1 Li1 Li1 74.2(12) . . . 2 ?
C1' O1 Li1 P1 -155.0(13) . . . . ?
C1 O1 Li1 P1 144.3(12) . . . . ?
C4 O1 Li1 P1 32.1(15) . . . . ?
C4' O1 Li1 P1 -38.7(15) . . . . ?
C1' O1 Li1 P2 75.0(15) . . . . ?
C1 O1 Li1 P2 14.4(14) . . . . ?
C4 O1 Li1 P2 -97.9(14) . . . . ?
C4' O1 Li1 P2 -168.6(13) . . . . ?
C10 N1 Li1 O1 -0.3(8) . . . . ?
P1 N1 Li1 O1 -142.5(5) . . . . ?
Li1 N1 Li1 O1 123.1(4) 2 . . . ?
C10 N1 Li1 N5 -151.9(5) . . . . ?
P1 N1 Li1 N5 65.9(3) . . . . ?
Li1 N1 Li1 N5 -28.4(5) 2 . . . ?
C10 N1 Li1 N3 138.5(5) . . . . ?
P1 N1 Li1 N3 -3.7(2) . . . . ?
Li1 N1 Li1 N3 -98.0(3) 2 . . . ?
C10 N1 Li1 Li1 -123.5(6) . . . 2 ?
P1 N1 Li1 Li1 94.3(3) . . . 2 ?
C10 N1 Li1 P1 142.2(6) . . . . ?
Li1 N1 Li1 P1 -94.3(3) 2 . . . ?
C10 N1 Li1 P2 175.8(5) . . . . ?
P1 N1 Li1 P2 33.6(2) . . . . ?
Li1 N1 Li1 P2 -60.7(3) 2 . . . ?
C50 N5 Li1 O1 1.3(8) . . . . ?
P2 N5 Li1 O1 143.5(5) . . . . ?
Li1 N5 Li1 O1 -122.3(4) 2 . . . ?
C50 N5 Li1 N1 151.8(4) . . . . ?
P2 N5 Li1 N1 -66.0(3) . . . . ?
Li1 N5 Li1 N1 28.2(5) 2 . . . ?
C50 N5 Li1 N3 -138.3(4) . . . . ?
P2 N5 Li1 N3 3.9(2) . . . . ?
Li1 N5 Li1 N3 98.2(3) 2 . . . ?
C50 N5 Li1 Li1 123.6(6) . . . 2 ?
P2 N5 Li1 Li1 -94.2(3) . . . 2 ?
C50 N5 Li1 P1 -175.7(4) . . . . ?
P2 N5 Li1 P1 -33.5(2) . . . . ?
Li1 N5 Li1 P1 60.8(3) 2 . . . ?
C50 N5 Li1 P2 -142.2(5) . . . . ?
Li1 N5 Li1 P2 94.2(2) 2 . . . ?
C30 N3 Li1 O1 -2.3(7) . . . . ?
P1 N3 Li1 O1 129.2(6) . . . . ?
P2 N3 Li1 O1 -132.8(6) . . . . ?
C30 N3 Li1 N1 -127.9(4) . . . . ?
P1 N3 Li1 N1 3.5(2) . . . . ?
P2 N3 Li1 N1 101.5(2) . . . . ?
C30 N3 Li1 N5 126.8(4) . . . . ?
P1 N3 Li1 N5 -101.7(2) . . . . ?
P2 N3 Li1 N5 -3.7(2) . . . . ?
C30 N3 Li1 Li1 179.6(3) . . . 2 ?
P1 N3 Li1 Li1 -48.94(12) . . . 2 ?
P2 N3 Li1 Li1 49.07(13) . . . 2 ?
C30 N3 Li1 P1 -131.5(4) . . . . ?
P2 N3 Li1 P1 98.00(15) . . . . ?
C30 N3 Li1 P2 130.5(4) . . . . ?
P1 N3 Li1 P2 -98.00(15) . . . . ?
N2 P1 Li1 O1 -3.7(11) . . . . ?
N1 P1 Li1 O1 69.5(8) . . . . ?
N3 P1 Li1 O1 -104.7(8) . . . . ?
N3 P1 Li1 O1 177.2(8) 2 . . . ?
P2 P1 Li1 O1 -152.5(9) . . . . ?
Li1 P1 Li1 O1 132.8(7) 2 . . . ?
N2 P1 Li1 N1 -73.2(5) . . . . ?
N3 P1 Li1 N1 -174.2(3) . . . . ?
N3 P1 Li1 N1 107.7(3) 2 . . . ?
P2 P1 Li1 N1 138.0(3) . . . . ?
Li1 P1 Li1 N1 63.3(3) 2 . . . ?
N2 P1 Li1 N5 171.7(4) . . . . ?
N1 P1 Li1 N5 -115.1(3) . . . . ?
N3 P1 Li1 N5 70.7(3) . . . . ?
N3 P1 Li1 N5 -7.3(3) 2 . . . ?
P2 P1 Li1 N5 22.95(17) . . . . ?
Li1 P1 Li1 N5 -51.8(3) 2 . . . ?
N2 P1 Li1 N3 101.0(5) . . . . ?
N1 P1 Li1 N3 174.2(3) . . . . ?
N3 P1 Li1 N3 -78.1(3) 2 . . . ?
P2 P1 Li1 N3 -47.79(17) . . . . ?
Li1 P1 Li1 N3 -122.49(19) 2 . . . ?
N2 P1 Li1 Li1 -136.5(5) . . . 2 ?
N1 P1 Li1 Li1 -63.3(3) . . . 2 ?
N3 P1 Li1 Li1 122.49(19) . . . 2 ?
N3 P1 Li1 Li1 44.42(16) 2 . . 2 ?
P2 P1 Li1 Li1 74.70(15) . . . 2 ?
N2 P1 Li1 P2 148.8(4) . . . . ?
N1 P1 Li1 P2 -138.0(3) . . . . ?
N3 P1 Li1 P2 47.79(17) . . . . ?
N3 P1 Li1 P2 -30.29(18) 2 . . . ?
Li1 P1 Li1 P2 -74.70(15) 2 . . . ?
N4 P2 Li1 O1 3.8(11) . . . . ?
N5 P2 Li1 O1 -71.3(8) . . . . ?
N3 P2 Li1 O1 -179.3(8) 2 . . . ?
N3 P2 Li1 O1 102.6(9) . . . . ?
P1 P2 Li1 O1 150.5(9) . . . . ?
Li1 P2 Li1 O1 -135.0(7) 2 . . . ?
N4 P2 Li1 N1 -169.9(3) . . . . ?
N5 P2 Li1 N1 115.0(3) . . . . ?
N3 P2 Li1 N1 7.0(3) 2 . . . ?
N3 P2 Li1 N1 -71.1(3) . . . . ?
P1 P2 Li1 N1 -23.21(17) . . . . ?
Li1 P2 Li1 N1 51.3(3) 2 . . . ?
N4 P2 Li1 N5 75.0(5) . . . . ?
N3 P2 Li1 N5 -108.0(3) 2 . . . ?
N3 P2 Li1 N5 173.9(3) . . . . ?
P1 P2 Li1 N5 -138.2(3) . . . . ?
Li1 P2 Li1 N5 -63.7(3) 2 . . . ?
N4 P2 Li1 N3 -98.9(4) . . . . ?
N5 P2 Li1 N3 -173.9(3) . . . . ?
N3 P2 Li1 N3 78.1(3) 2 . . . ?
P1 P2 Li1 N3 47.86(18) . . . . ?
Li1 P2 Li1 N3 122.4(2) 2 . . . ?
N4 P2 Li1 Li1 138.7(4) . . . 2 ?
N5 P2 Li1 Li1 63.7(3) . . . 2 ?
N3 P2 Li1 Li1 -44.31(15) 2 . . 2 ?
N3 P2 Li1 Li1 -122.4(2) . . . 2 ?
P1 P2 Li1 Li1 -74.53(14) . . . 2 ?
N4 P2 Li1 P1 -146.7(4) . . . . ?
N5 P2 Li1 P1 138.2(3) . . . . ?
N3 P2 Li1 P1 30.22(17) 2 . . . ?
N3 P2 Li1 P1 -47.86(17) . . . . ?
Li1 P2 Li1 P1 74.53(14) 2 . . . ?
