#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114955.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_7114955
loop_
_publ_author_name
'Bond, Andrew D.'
'Doyle, Emma L.'
'Kidd, Sara J.'
'Woods, Anthony D.'
'Wright, Dominic S.'
_publ_section_title
;
 Cooperative cation and anion coordination by a bifunctional
 imidophosphorane ligand framework; syntheses and structures of
 [LiCl{ButNHP(μ-NBut)2PNH(2-py)}3] and [{ButNP(μ-NBut)2PN(2-py)}
 Li2·{Li(ButN)2P}]
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              777
_journal_paper_doi               10.1039/b010093p
_journal_year                    2001
_chemical_formula_moiety         'C51 H99 Cl Li N15 P6'
_chemical_formula_sum            'C51 H99 Cl Li N15 P6'
_chemical_formula_weight         1150.66
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.563(2)
_cell_length_b                   22.563(2)
_cell_length_c                   23.8030(10)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.00
_cell_volume                     10494.4(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12953
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0689P)²+11.5676P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                2267
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010093p.txt
_cod_data_source_block           dw0048
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7114955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.6667 0.3333 -0.0040(4) 0.058(2) Uani 1 d S .
Cl1 Cl 0.6667 0.3333 0.09371(6) 0.0754(5) Uani 1 d S .
P1 P 0.52673(6) 0.09854(5) 0.04646(4) 0.0655(3) Uani 1 d . .
P2 P 0.47682(5) 0.09984(5) 0.14461(4) 0.0668(3) Uani 1 d . .
N1 N 0.66869(15) 0.25023(15) -0.04100(11) 0.0594(7) Uani 1 d . .
N2 N 0.5948(2) 0.17495(14) 0.02583(11) 0.0650(8) Uani 1 d . .
H2N H 0.6079(2) 0.20973(14) 0.04828(11) 0.078 Uiso 1 calc R .
N3 N 0.5154(2) 0.1734(2) 0.17788(12) 0.0777(9) Uani 1 d . .
H3N H 0.5488(2) 0.2067(2) 0.15957(12) 0.093 Uiso 1 calc R .
N4 N 0.5423(2) 0.0913(2) 0.11541(12) 0.0692(8) Uani 1 d . .
N5 N 0.47256(14) 0.12209(15) 0.07566(11) 0.0632(8) Uani 1 d . .
C1 C 0.7037(2) 0.2610(2) -0.08905(15) 0.0731(11) Uani 1 d . .
H1 H 0.7316(2) 0.3065(2) -0.10091(15) 0.088 Uiso 1 calc R .
C2 C 0.7017(2) 0.2105(2) -0.1218(2) 0.0824(12) Uani 1 d . .
H2 H 0.7263(2) 0.2206(2) -0.1557(2) 0.099 Uiso 1 calc R .
C3 C 0.6624(3) 0.1442(3) -0.1036(2) 0.0902(13) Uani 1 d . .
H3 H 0.6600(3) 0.1080(3) -0.1250(2) 0.108 Uiso 1 calc R .
C4 C 0.6268(2) 0.1308(2) -0.0542(2) 0.0820(12) Uani 1 d . .
H4 H 0.6004(2) 0.0857(2) -0.0410(2) 0.098 Uiso 1 calc R .
C5 C 0.6303(2) 0.1856(2) -0.02350(14) 0.0599(9) Uani 1 d . .
C6 C 0.5757(2) 0.0546(2) 0.1376(2) 0.0741(11) Uani 1 d D .
C61 C 0.5810(3) 0.0600(3) 0.2009(2) 0.093(2) Uani 0.75 d PD 1
H61A H 0.5356(4) 0.0411(20) 0.2169(2) 0.140 Uiso 0.75 calc PR 1
H61B H 0.6086(18) 0.1077(4) 0.2116(2) 0.140 Uiso 0.75 calc PR 1
H61C H 0.6023(20) 0.0346(18) 0.2147(3) 0.140 Uiso 0.75 calc PR 1
C62 C 0.5326(4) -0.0209(3) 0.1198(3) 0.112(3) Uani 0.75 d PD 1
H62A H 0.5273(23) -0.0236(3) 0.0793(3) 0.168 Uiso 0.75 calc PR 1
H62B H 0.4879(10) -0.0410(8) 0.1374(17) 0.168 Uiso 0.75 calc PR 1
H62C H 0.5555(13) -0.0456(6) 0.1316(19) 0.168 Uiso 0.75 calc PR 1
C63 C 0.6471(3) 0.0833(4) 0.1113(3) 0.111(2) Uani 0.75 d PD 1
H63A H 0.6427(4) 0.0776(23) 0.0708(3) 0.167 Uiso 0.75 calc PR 1
H63B H 0.6689(11) 0.0589(17) 0.1261(16) 0.167 Uiso 0.75 calc PR 1
H63C H 0.6747(9) 0.1316(7) 0.1202(18) 0.167 Uiso 0.75 calc PR 1
C64 C 0.6434(11) 0.1199(10) 0.1500(11) 0.145(4) Uiso 0.25 d PD 2
H64A H 0.6370(27) 0.1445(54) 0.1806(58) 0.218 Uiso 0.25 calc PR 2
H64B H 0.6585(54) 0.1486(48) 0.1168(29) 0.218 Uiso 0.25 calc PR 2
H64C H 0.6776(30) 0.1079(11) 0.1605(83) 0.218 Uiso 0.25 calc PR 2
C65 C 0.5792(15) 0.0036(13) 0.1050(11) 0.145(4) Uiso 0.25 d PD 2
H65A H 0.5393(57) -0.0406(21) 0.1125(70) 0.218 Uiso 0.25 calc PR 2
H65B H 0.6202(59) 0.0023(77) 0.1149(65) 0.218 Uiso 0.25 calc PR 2
H65C H 0.5806(113) 0.0145(61) 0.0654(11) 0.218 Uiso 0.25 calc PR 2
C66 C 0.5430(14) 0.0252(14) 0.1976(9) 0.145(4) Uiso 0.25 d PD 2
H66A H 0.5366(100) 0.0590(44) 0.2176(36) 0.218 Uiso 0.25 calc PR 2
H66B H 0.5734(52) 0.0149(101) 0.2189(34) 0.218 Uiso 0.25 calc PR 2
H66C H 0.4991(51) -0.0162(61) 0.1928(9) 0.218 Uiso 0.25 calc PR 2
C7 C 0.5020(3) 0.1917(3) 0.2340(2) 0.0993(15) Uani 1 d D .
C71 C 0.5622(5) 0.2096(6) 0.2716(4) 0.184(7) Uani 0.75 d PD 1
H71A H 0.6033(9) 0.2463(31) 0.2547(18) 0.276 Uiso 0.75 calc PR 1
H71B H 0.5673(28) 0.1697(13) 0.2765(31) 0.276 Uiso 0.75 calc PR 1
H71C H 0.5547(22) 0.2243(45) 0.3079(13) 0.276 Uiso 0.75 calc PR 1
C72 C 0.4359(5) 0.1322(4) 0.2580(3) 0.142(4) Uani 0.75 d PD 1
H72A H 0.3981(7) 0.1217(23) 0.2327(14) 0.213 Uiso 0.75 calc PR 1
H72B H 0.4266(19) 0.1449(13) 0.2944(13) 0.213 Uiso 0.75 calc PR 1
H72C H 0.4411(13) 0.0922(11) 0.2619(26) 0.213 Uiso 0.75 calc PR 1
C73 C 0.4918(4) 0.2543(4) 0.2276(3) 0.109(2) Uani 0.75 d PD 1
H73A H 0.4538(16) 0.2429(8) 0.2025(16) 0.163 Uiso 0.75 calc PR 1
H73B H 0.5331(9) 0.2925(8) 0.2123(19) 0.163 Uiso 0.75 calc PR 1
H73C H 0.4823(25) 0.2668(16) 0.2641(4) 0.163 Uiso 0.75 calc PR 1
C74 C 0.4701(15) 0.1274(12) 0.2713(12) 0.145(4) Uiso 0.25 d PD 2
H74A H 0.5043(34) 0.1145(66) 0.2796(75) 0.218 Uiso 0.25 calc PR 2
H74B H 0.4319(71) 0.0901(32) 0.2518(37) 0.218 Uiso 0.25 calc PR 2
H74C H 0.4541(98) 0.1369(34) 0.3061(39) 0.218 Uiso 0.25 calc PR 2
C75 C 0.5721(13) 0.2401(16) 0.2599(17) 0.145(4) Uiso 0.25 d PD 2
H75A H 0.6002(38) 0.2188(45) 0.2588(79) 0.218 Uiso 0.25 calc PR 2
H75B H 0.5662(15) 0.2497(85) 0.2986(31) 0.218 Uiso 0.25 calc PR 2
H75C H 0.5942(46) 0.2825(43) 0.2387(55) 0.218 Uiso 0.25 calc PR 2
C76 C 0.4580(13) 0.2216(14) 0.2298(15) 0.145(4) Uiso 0.25 d PD 2
H76A H 0.4140(39) 0.1881(37) 0.2143(84) 0.218 Uiso 0.25 calc PR 2
H76B H 0.4792(51) 0.2613(64) 0.2054(72) 0.218 Uiso 0.25 calc PR 2
H76C H 0.4514(89) 0.2353(100) 0.2668(19) 0.218 Uiso 0.25 calc PR 2
C8 C 0.4133(2) 0.1202(2) 0.0481(2) 0.0781(11) Uani 1 d D .
C81 C 0.3814(4) 0.1498(5) 0.0881(3) 0.100(2) Uani 0.65 d PD 1
H81A H 0.3663(25) 0.1224(16) 0.1221(10) 0.150 Uiso 0.65 calc PR 1
H81B H 0.3426(17) 0.1491(26) 0.0700(9) 0.150 Uiso 0.65 calc PR 1
H81C H 0.4152(9) 0.1965(10) 0.0976(18) 0.150 Uiso 0.65 calc PR 1
C82 C 0.4342(5) 0.1555(4) -0.0070(3) 0.100(3) Uani 0.65 d PD 1
H82A H 0.4513(24) 0.1324(16) -0.0308(8) 0.151 Uiso 0.65 calc PR 1
H82B H 0.4698(19) 0.2026(8) -0.0014(4) 0.151 Uiso 0.65 calc PR 1
H82C H 0.3950(8) 0.1544(23) -0.0249(10) 0.151 Uiso 0.65 calc PR 1
C83 C 0.3587(4) 0.0426(4) 0.0390(4) 0.101(3) Uani 0.65 d PD 1
H83A H 0.3447(21) 0.0199(7) 0.0751(4) 0.151 Uiso 0.65 calc PR 1
H83B H 0.3784(10) 0.0210(8) 0.0165(20) 0.151 Uiso 0.65 calc PR 1
H83C H 0.3191(12) 0.0391(4) 0.0198(20) 0.151 Uiso 0.65 calc PR 1
C84 C 0.4261(15) 0.1298(13) -0.0173(8) 0.145(4) Uiso 0.35 d PD 2
H84A H 0.4722(31) 0.1669(54) -0.0244(8) 0.218 Uiso 0.35 calc PR 2
H84B H 0.3935(54) 0.1406(78) -0.0342(12) 0.218 Uiso 0.35 calc PR 2
H84C H 0.4204(78) 0.0879(29) -0.0336(12) 0.218 Uiso 0.35 calc PR 2
C85 C 0.4168(11) 0.1882(9) 0.0670(8) 0.145(4) Uiso 0.35 d PD 2
H85A H 0.4589(37) 0.2269(9) 0.0535(54) 0.218 Uiso 0.35 calc PR 2
H85B H 0.4155(77) 0.1897(35) 0.1077(8) 0.218 Uiso 0.35 calc PR 2
H85C H 0.3780(43) 0.1902(37) 0.0516(52) 0.218 Uiso 0.35 calc PR 2
C86 C 0.3457(10) 0.0616(10) 0.0585(10) 0.145(4) Uiso 0.35 d PD 2
H86A H 0.3341(35) 0.0605(46) 0.0979(17) 0.218 Uiso 0.35 calc PR 2
H86B H 0.3457(24) 0.0198(11) 0.0489(62) 0.218 Uiso 0.35 calc PR 2
H86C H 0.3122(15) 0.0654(41) 0.0356(49) 0.218 Uiso 0.35 calc PR 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'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Li1 N1 103.5(3) . 2_655
N1 Li1 N1 103.5(3) . 3_665
N1 Li1 N1 103.5(3) 2_655 3_665
N1 Li1 Cl1 114.9(2) . .
N1 Li1 Cl1 114.9(2) 2_655 .
N1 Li1 Cl1 114.9(2) 3_665 .
N4 P1 N5 81.45(14) . .
N4 P1 N2 104.4(2) . .
N5 P1 N2 103.03(14) . .
N4 P1 P2 41.09(10) . .
N5 P1 P2 41.27(9) . .
N2 P1 P2 114.99(10) . .
N3 P2 N4 104.9(2) . .
N3 P2 N5 104.0(2) . .
N4 P2 N5 79.98(14) . .
N3 P2 P1 115.56(12) . .
N4 P2 P1 40.39(10) . .
N5 P2 P1 40.48(10) . .
C5 N1 C1 117.6(3) . .
C5 N1 Li1 123.7(3) . .
C1 N1 Li1 118.2(3) . .
C5 N2 P1 125.0(2) . .
C5 N2 H2N 117.5(2) . .
P1 N2 H2N 117.52(10) . .
C7 N3 P2 129.9(3) . .
C7 N3 H3N 115.1(3) . .
P2 N3 H3N 115.05(11) . .
C6 N4 P1 126.1(2) . .
C6 N4 P2 128.8(2) . .
P1 N4 P2 98.5(2) . .
C8 N5 P1 126.3(2) . .
C8 N5 P2 126.6(2) . .
P1 N5 P2 98.25(15) . .
N1 C1 C2 124.5(4) . .
N1 C1 H1 117.7(2) . .
C2 C1 H1 117.7(2) . .
C1 C2 C3 117.6(4) . .
C1 C2 H2 121.2(2) . .
C3 C2 H2 121.2(2) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.0(3) . .
C2 C3 H3 120.0(2) . .
C3 C4 C5 118.9(4) . .
C3 C4 H4 120.5(3) . .
C5 C4 H4 120.5(2) . .
N1 C5 N2 117.3(3) . .
N1 C5 C4 121.3(3) . .
N2 C5 C4 121.3(3) . .
C65 C6 N4 120.8(13) . .
N4 C6 C61 110.9(4) . .
C65 C6 C64 116.8(14) . .
N4 C6 C64 94.3(10) . .
N4 C6 C63 109.9(4) . .
C61 C6 C63 110.4(4) . .
N4 C6 C62 107.9(4) . .
C61 C6 C62 110.1(4) . .
C63 C6 C62 107.6(5) . .
C65 C6 C66 110.7(14) . .
N4 C6 C66 107.2(12) . .
C64 C6 C66 105.0(12) . .
C6 C61 H61A 109.5(3) . .
C6 C61 H61B 109.5(3) . .
H61A C61 H61B 109.5 . .
C6 C61 H61C 109.5(3) . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C6 C62 H62A 109.5(3) . .
C6 C62 H62B 109.5(4) . .
H62A C62 H62B 109.5 . .
C6 C62 H62C 109.5(3) . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C6 C63 H63A 109.5(3) . .
C6 C63 H63B 109.5(3) . .
H63A C63 H63B 109.5 . .
C6 C63 H63C 109.5(3) . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C6 C64 H64A 109.5(10) . .
C6 C64 H64B 109.5(9) . .
H64A C64 H64B 109.5 . .
C6 C64 H64C 109.5(10) . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C6 C65 H65A 109.5(11) . .
C6 C65 H65B 109.5(13) . .
H65A C65 H65B 109.5 . .
C6 C65 H65C 109.5(12) . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C6 C66 H66A 109.5(11) . .
C6 C66 H66B 109.5(11) . .
H66A C66 H66B 109.5 . .
C6 C66 H66C 109.5(10) . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C76 C7 N3 110.5(15) . .
N3 C7 C71 109.3(5) . .
C76 C7 C75 113.4(17) . .
N3 C7 C75 106.4(17) . .
N3 C7 C72 109.8(4) . .
C71 C7 C72 111.4(6) . .
C76 C7 C74 111.8(15) . .
N3 C7 C74 108.9(12) . .
C75 C7 C74 105.6(14) . .
N3 C7 C73 108.2(4) . .
C71 C7 C73 109.8(6) . .
C72 C7 C73 108.2(5) . .
C7 C71 H71A 109.5(5) . .
C7 C71 H71B 109.5(5) . .
H71A C71 H71B 109.5 . .
C7 C71 H71C 109.5(4) . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C7 C72 H72A 109.5(4) . .
C7 C72 H72B 109.5(3) . .
H72A C72 H72B 109.5 . .
C7 C72 H72C 109.5(3) . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C7 C73 H73A 109.5(3) . .
C7 C73 H73B 109.5(3) . .
H73A C73 H73B 109.5 . .
C7 C73 H73C 109.5(3) . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C7 C74 H74A 109.5(11) . .
C7 C74 H74B 109.5(12) . .
H74A C74 H74B 109.5 . .
C7 C74 H74C 109.5(12) . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.47(6) . .
C7 C75 H75A 109.5(14) . .
C7 C75 H75B 109.5(16) . .
H75A C75 H75B 109.5 . .
C7 C75 H75C 109.5(13) . .
H75A C75 H75C 109.47(6) . .
H75B C75 H75C 109.5 . .
C7 C76 H76A 109.5(12) . .
C7 C76 H76B 109.5(12) . .
H76A C76 H76B 109.5 . .
C7 C76 H76C 109.5(14) . .
H76A C76 H76C 109.47(5) . .
H76B C76 H76C 109.5 . .
C86 C8 N5 118.4(11) . .
N5 C8 C82 109.8(5) . .
N5 C8 C81 109.1(4) . .
C82 C8 C81 114.1(5) . .
C86 C8 C85 111.0(11) . .
N5 C8 C85 104.2(8) . .
N5 C8 C83 106.8(4) . .
C82 C8 C83 109.7(5) . .
C81 C8 C83 107.0(5) . .
C86 C8 C84 109.2(13) . .
N5 C8 C84 109.6(12) . .
C85 C8 C84 103.5(11) . .
C8 C81 H81A 109.5(3) . .
C8 C81 H81B 109.5(3) . .
H81A C81 H81B 109.5 . .
C8 C81 H81C 109.5(4) . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C8 C82 H82A 109.5(4) . .
C8 C82 H82B 109.5(4) . .
H82A C82 H82B 109.5 . .
C8 C82 H82C 109.5(4) . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C8 C83 H83A 109.5(4) . .
C8 C83 H83B 109.5(4) . .
H83A C83 H83B 109.5 . .
C8 C83 H83C 109.5(3) . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C8 C84 H84A 109.5(10) . .
C8 C84 H84B 109.5(11) . .
H84A C84 H84B 109.5 . .
C8 C84 H84C 109.5(9) . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C8 C85 H85A 109.5(7) . .
C8 C85 H85B 109.5(7) . .
H85A C85 H85B 109.5 . .
C8 C85 H85C 109.5(8) . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C8 C86 H86A 109.5(9) . .
C8 C86 H86B 109.5(9) . .
H86A C86 H86B 109.5 . .
C8 C86 H86C 109.5(11) . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 N1 2.093(5) .
Li1 N1 2.093(5) 2_655
Li1 N1 2.093(5) 3_665
Li1 Cl1 2.325(9) .
P1 N4 1.703(3) .
P1 N5 1.705(3) .
P1 N2 1.710(3) .
P1 P2 2.5999(14) .
P2 N3 1.642(3) .
P2 N4 1.728(3) .
P2 N5 1.733(3) .
N1 C5 1.338(4) .
N1 C1 1.342(4) .
N2 C5 1.374(4) .
N2 H2N 0.87 .
N3 C7 1.472(5) .
N3 H3N 0.87 .
N4 C6 1.468(5) .
N5 C8 1.470(5) .
C1 C2 1.363(5) .
C1 H1 0.94 .
C2 C3 1.373(6) .
C2 H2 0.94 .
C3 C4 1.371(5) .
C3 H3 0.94 .
C4 C5 1.402(5) .
C4 H4 0.94 .
C6 C65 1.42(2) .
C6 C61 1.511(6) .
C6 C64 1.53(2) .
C6 C63 1.537(7) .
C6 C62 1.539(7) .
C6 C66 1.59(2) .
C61 H61A 0.97 .
C61 H61B 0.97 .
C61 H61C 0.97 .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
C63 H63A 0.97 .
C63 H63B 0.97 .
C63 H63C 0.97 .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
C65 H65A 0.97 .
C65 H65B 0.97 .
C65 H65C 0.9700(12) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
C7 C76 1.46(2) .
C7 C71 1.504(8) .
C7 C75 1.53(2) .
C7 C72 1.533(9) .
C7 C74 1.54(2) .
C7 C73 1.548(8) .
C71 H71A 0.97 .
C71 H71B 0.97 .
C71 H71C 0.97 .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
C73 H73A 0.97 .
C73 H73B 0.97 .
C73 H73C 0.97 .
C74 H74A 0.9700(12) .
C74 H74B 0.97 .
C74 H74C 0.97 .
C75 H75A 0.97 .
C75 H75B 0.97 .
C75 H75C 0.97 .
C76 H76A 0.97 .
C76 H76B 0.970(2) .
C76 H76C 0.9700(11) .
C8 C86 1.46(2) .
C8 C82 1.484(8) .
C8 C81 1.534(7) .
C8 C85 1.56(2) .
C8 C83 1.573(8) .
C8 C84 1.58(2) .
C81 H81A 0.97 .
C81 H81B 0.97 .
C81 H81C 0.97 .
C82 H82A 0.97 .
C82 H82B 0.97 .
C82 H82C 0.97 .
C83 H83A 0.97 .
C83 H83B 0.97 .
C83 H83C 0.97 .
C84 H84A 0.97 .
C84 H84B 0.97 .
C84 H84C 0.97 .
C85 H85A 0.97 .
C85 H85B 0.97 .
C85 H85C 0.97 .
C86 H86A 0.97 .
C86 H86B 0.97 .
C86 H86C 0.97 .
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
N4 P1 P2 N3 83.0(2) .
N5 P1 P2 N3 -81.5(2) .
N2 P1 P2 N3 -0.4(2) .
N4 P1 P2 N4 0.0 .
N5 P1 P2 N4 -164.5(2) .
N2 P1 P2 N4 -83.4(2) .
N4 P1 P2 N5 164.5(2) .
N5 P1 P2 N5 0.0 .
N2 P1 P2 N5 81.1(2) .
N1 Li1 N1 C5 169.9(3) 2_655
N1 Li1 N1 C5 -82.3(5) 3_665
Cl1 Li1 N1 C5 43.8(3) .
N1 Li1 N1 C1 -18.7(4) 2_655
N1 Li1 N1 C1 89.1(3) 3_665
Cl1 Li1 N1 C1 -144.8(3) .
N4 P1 N2 C5 135.6(3) .
N5 P1 N2 C5 -140.0(3) .
P2 P1 N2 C5 178.0(2) .
N4 P2 N3 C7 -136.5(4) .
N5 P2 N3 C7 140.4(4) .
P1 P2 N3 C7 -178.2(3) .
N5 P1 N4 C6 163.6(3) .
N2 P1 N4 C6 -95.0(3) .
P2 P1 N4 C6 153.4(4) .
N5 P1 N4 P2 10.27(15) .
N2 P1 N4 P2 111.6(2) .
P2 P1 N4 P2 0.0 .
N3 P2 N4 C6 95.6(3) .
N5 P2 N4 C6 -162.4(3) .
P1 P2 N4 C6 -152.3(4) .
N3 P2 N4 P1 -112.1(2) .
N5 P2 N4 P1 -10.15(15) .
P1 P2 N4 P1 0.0 .
N4 P1 N5 C8 -158.8(3) .
N2 P1 N5 C8 98.3(3) .
P2 P1 N5 C8 -148.5(4) .
N4 P1 N5 P2 -10.23(15) .
N2 P1 N5 P2 -113.18(15) .
P2 P1 N5 P2 0.0 .
N3 P2 N5 C8 -98.5(3) .
N4 P2 N5 C8 158.5(3) .
P1 P2 N5 C8 148.4(4) .
N3 P2 N5 P1 113.1(2) .
N4 P2 N5 P1 10.13(15) .
P1 P2 N5 P1 0.0 .
C5 N1 C1 C2 1.6(6) .
Li1 N1 C1 C2 -170.3(3) .
N1 C1 C2 C3 -1.8(6) .
C1 C2 C3 C4 0.4(7) .
C2 C3 C4 C5 1.0(7) .
C1 N1 C5 N2 179.8(3) .
Li1 N1 C5 N2 -8.8(5) .
C1 N1 C5 C4 0.0(5) .
Li1 N1 C5 C4 171.4(3) .
P1 N2 C5 N1 161.7(2) .
P1 N2 C5 C4 -18.6(5) .
C3 C4 C5 N1 -1.3(6) .
C3 C4 C5 N2 179.0(4) .
P1 N4 C6 C65 -20.1(14) .
P2 N4 C6 C65 125.2(13) .
P1 N4 C6 C61 179.5(3) .
P2 N4 C6 C61 -35.2(5) .
P1 N4 C6 C64 104.7(10) .
P2 N4 C6 C64 -110.0(10) .
P1 N4 C6 C63 57.2(5) .
P2 N4 C6 C63 -157.5(4) .
P1 N4 C6 C62 -59.9(5) .
P2 N4 C6 C62 85.4(5) .
P1 N4 C6 C66 -148.2(10) .
P2 N4 C6 C66 -2.8(11) .
P2 N3 C7 C76 -95.7(12) .
P2 N3 C7 C71 114.2(6) .
P2 N3 C7 C75 140.8(13) .
P2 N3 C7 C72 -8.3(6) .
P2 N3 C7 C74 27.5(13) .
P2 N3 C7 C73 -126.2(4) .
P1 N5 C8 C86 97.6(10) .
P2 N5 C8 C86 -42.4(10) .
P1 N5 C8 C82 -50.9(5) .
P2 N5 C8 C82 169.2(4) .
P1 N5 C8 C81 -176.6(4) .
P2 N5 C8 C81 43.4(5) .
P1 N5 C8 C85 -138.6(8) .
P2 N5 C8 C85 81.4(8) .
P1 N5 C8 C83 68.0(5) .
P2 N5 C8 C83 -72.0(5) .
P1 N5 C8 C84 -28.5(10) .
P2 N5 C8 C84 -168.4(10) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 23689727
