#------------------------------------------------------------------------------
#$Date: 2018-08-20 18:13:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/85/4338591.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_4338591
loop_
_publ_author_name
'Kornev, Alexander N.'
'Belina, Natalia V.'
'Sushev, Vyacheslav V.'
'Fukin, Georgy K.'
'Baranov, Evgenii V.'
'Kurskiy, Yuriy A.'
'Poddelskii, Andrei I.'
'Abakumov, Gleb A.'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 The First Structurally Characterized Metal (κ²N,P)-Phosphinohydrazides:
 The Key to Understanding the Intramolecular Rearrangement
 R₂P--NR'--NR'--M →  R'N=PR₂--NR'--M.
 Metalloderivatives of Diisopropylphosphinohydrazines:
 Synthesis and Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5574
_journal_page_last               5583
_journal_paper_doi               10.1021/ic900135b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C58.5 H90 Li2 N4 O6 P2'
_chemical_formula_weight         1021.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8403(5)
_cell_length_b                   15.5848(5)
_cell_length_c                   23.5659(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     6057.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53032
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         12510
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+1.8003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                9880
_reflns_number_total             12510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900135b_si_001.cif
_cod_data_source_block           710336
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C58.50 H90 Li2 N4 O6 P2'
_cod_database_code               4338591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Li1 Li -0.22431(14) -0.29519(16) -0.22426(10) 0.0340(5) Uani 1 1 d . . .
P1A P -0.257363(19) -0.26182(2) -0.079362(14) 0.02780(8) Uani 1 1 d . . .
N1A N -0.16627(6) -0.26175(7) -0.10238(4) 0.0255(2) Uani 1 1 d . . .
N2A N -0.16087(6) -0.31845(7) -0.14988(4) 0.0239(2) Uani 1 1 d . . .
C1A C -0.26419(8) -0.37875(9) -0.06596(6) 0.0308(3) Uani 1 1 d . . .
H1A H -0.2467(8) -0.4087(9) -0.0972(6) 0.025(3) Uiso 1 1 d . . .
C2A C -0.20956(10) -0.39876(10) -0.00765(6) 0.0396(4) Uani 1 1 d . . .
H2A H -0.2313(10) -0.3737(11) 0.0234(8) 0.048(5) Uiso 1 1 d . . .
H2B H -0.2057(10) -0.4605(12) 0.0002(7) 0.045(5) Uiso 1 1 d . . .
H2C H -0.1569(11) -0.3800(12) -0.0065(8) 0.052(5) Uiso 1 1 d . . .
C3A C -0.35077(9) -0.40882(10) -0.06702(7) 0.0410(4) Uani 1 1 d . . .
H3A H -0.3488(11) -0.4690(13) -0.0527(8) 0.060(5) Uiso 1 1 d . . .
H3B H -0.3804(10) -0.3766(11) -0.0402(7) 0.041(4) Uiso 1 1 d . . .
H3C H -0.3850(10) -0.4087(11) -0.1072(7) 0.046(5) Uiso 1 1 d . . .
C4A C -0.33136(8) -0.24191(9) -0.14859(6) 0.0316(3) Uani 1 1 d . . .
H4A H -0.3332(9) -0.2901(10) -0.1752(6) 0.034(4) Uiso 1 1 d . . .
C5A C -0.41700(9) -0.22714(12) -0.13757(9) 0.0509(5) Uani 1 1 d . . .
H5A H -0.4363(12) -0.2744(13) -0.1215(8) 0.061(6) Uiso 1 1 d . . .
H5B H -0.4520(11) -0.2141(12) -0.1730(8) 0.054(5) Uiso 1 1 d . . .
H5C H -0.4147(12) -0.1865(13) -0.1092(9) 0.062(6) Uiso 1 1 d . . .
C6A C -0.30552(9) -0.16110(10) -0.17710(7) 0.0382(4) Uani 1 1 d . . .
H6A H -0.3072(11) -0.1127(12) -0.1498(8) 0.052(5) Uiso 1 1 d . . .
H6B H -0.2494(9) -0.1639(10) -0.1832(6) 0.034(4) Uiso 1 1 d . . .
H6C H -0.3406(10) -0.1509(11) -0.2135(8) 0.047(5) Uiso 1 1 d . . .
C7A C -0.11781(8) -0.18790(9) -0.09722(6) 0.0301(3) Uani 1 1 d . . .
C8A C -0.12463(9) -0.12245(11) -0.05754(7) 0.0454(4) Uani 1 1 d . . .
H8A H -0.1631(10) -0.1309(11) -0.0325(7) 0.047(5) Uiso 1 1 d . . .
C9A C -0.07675(11) -0.04953(12) -0.05439(9) 0.0597(5) Uani 1 1 d . . .
H9A H -0.0856(12) -0.0037(13) -0.0269(9) 0.067(6) Uiso 1 1 d . . .
C10A C -0.02075(11) -0.03939(11) -0.08933(10) 0.0587(5) Uani 1 1 d . . .
H10A H 0.0121(13) 0.0150(15) -0.0893(9) 0.076(6) Uiso 1 1 d . . .
C11A C -0.01274(9) -0.10414(10) -0.12794(8) 0.0452(4) Uani 1 1 d . . .
H11A H 0.0260(10) -0.1012(11) -0.1548(7) 0.046(5) Uiso 1 1 d . . .
C12A C -0.05991(8) -0.17761(9) -0.13198(7) 0.0346(3) Uani 1 1 d . . .
H12A H -0.0534(9) -0.2207(10) -0.1583(6) 0.032(4) Uiso 1 1 d . . .
C13A C -0.10240(7) -0.38002(8) -0.13528(5) 0.0239(3) Uani 1 1 d . . .
C14A C -0.04508(7) -0.38592(8) -0.08253(5) 0.0267(3) Uani 1 1 d . . .
H14A H -0.0454(8) -0.3445(9) -0.0528(6) 0.028(4) Uiso 1 1 d . . .
C15A C 0.01275(8) -0.45076(9) -0.07324(6) 0.0310(3) Uani 1 1 d . . .
H15A H 0.0473(9) -0.4537(10) -0.0382(7) 0.035(4) Uiso 1 1 d . . .
C16A C 0.01748(8) -0.51140(9) -0.11545(6) 0.0336(3) Uani 1 1 d . . .
H16A H 0.0581(10) -0.5531(11) -0.1070(7) 0.043(4) Uiso 1 1 d . . .
C17A C -0.03870(8) -0.50720(8) -0.16760(6) 0.0309(3) Uani 1 1 d . . .
H17A H -0.0383(9) -0.5502(10) -0.1951(7) 0.037(4) Uiso 1 1 d . . .
C18A C -0.09705(7) -0.44372(8) -0.17748(5) 0.0264(3) Uani 1 1 d . . .
H18A H -0.1340(8) -0.4424(9) -0.2125(6) 0.026(4) Uiso 1 1 d . . .
P1B P -0.21633(2) -0.28359(2) -0.377119(15) 0.02460(9) Uani 0.9159(8) 1 d P A 1
P1B' P -0.2366(3) -0.3333(3) -0.38955(17) 0.0536(16) Uani 0.0841(8) 1 d PD A 2
N1B N -0.30179(6) -0.29992(7) -0.34794(4) 0.0264(2) Uani 1 1 d D . .
N2B N -0.29206(6) -0.33898(7) -0.29161(4) 0.0241(2) Uani 1 1 d . A .
C1B C -0.18332(8) -0.39324(10) -0.39305(6) 0.0304(3) Uani 0.9159(8) 1 d P A 1
H1B H -0.1371(10) -0.3853(11) -0.4118(7) 0.039(5) Uiso 0.9159(8) 1 d P A 1
C2B C -0.25010(10) -0.43358(12) -0.43845(7) 0.0410(4) Uani 0.9159(8) 1 d P A 1
H2D H -0.2206(11) -0.4886(12) -0.4476(8) 0.040(5) Uiso 0.9159(8) 1 d P A 1
H2E H -0.2963(10) -0.4509(11) -0.4208(7) 0.034(4) Uiso 0.9159(8) 1 d P A 1
H2F H -0.2709(12) -0.3934(13) -0.4726(8) 0.051(5) Uiso 0.9159(8) 1 d P A 1
C3B C -0.15485(9) -0.45418(10) -0.34211(7) 0.0335(3) Uani 0.9159(8) 1 d P A 1
H3D H -0.1967(11) -0.4609(11) -0.3212(7) 0.035(5) Uiso 0.9159(8) 1 d P A 1
H3E H -0.1389(11) -0.5070(12) -0.3566(7) 0.039(5) Uiso 0.9159(8) 1 d P A 1
H3F H -0.1085(11) -0.4327(12) -0.3146(8) 0.045(5) Uiso 0.9159(8) 1 d P A 1
C4B C -0.13750(8) -0.25244(9) -0.31359(6) 0.0276(3) Uani 0.9159(8) 1 d P A 1
H4B H -0.1337(10) -0.2935(10) -0.2827(7) 0.029(4) Uiso 0.9159(8) 1 d P A 1
C5B C -0.05511(9) -0.24682(11) -0.33157(8) 0.0380(4) Uani 0.9159(8) 1 d P A 1
H5D H -0.0348(11) -0.3022(12) -0.3400(7) 0.039(5) Uiso 0.9159(8) 1 d P A 1
H5E H -0.0158(12) -0.2234(13) -0.3003(9) 0.054(6) Uiso 0.9159(8) 1 d P A 1
H5F H -0.0578(11) -0.2092(12) -0.3677(8) 0.049(5) Uiso 0.9159(8) 1 d P A 1
C6B C -0.16064(10) -0.16524(10) -0.29103(7) 0.0369(4) Uani 0.9159(8) 1 d P A 1
H6D H -0.2175(12) -0.1605(12) -0.2847(8) 0.048(5) Uiso 0.9159(8) 1 d P A 1
H6E H -0.1576(11) -0.1202(12) -0.3206(8) 0.044(5) Uiso 0.9159(8) 1 d P A 1
H6F H -0.1269(12) -0.1477(13) -0.2536(9) 0.053(5) Uiso 0.9159(8) 1 d P A 1
C1B' C -0.2363(12) -0.4526(5) -0.3882(4) 0.068(5) Uani 0.0841(8) 1 d PDU A 2
H1BA H -0.2922 -0.4619 -0.3810 0.082 Uiso 0.0841(8) 1 calc PR A 2
C2B' C -0.254(5) -0.468(4) -0.4537(6) 0.213(9) Uani 0.0841(8) 1 d PDU A 2
H2BA H -0.2511 -0.5296 -0.4614 0.320 Uiso 0.0841(8) 1 calc PR A 2
H2BB H -0.2138 -0.4376 -0.4710 0.320 Uiso 0.0841(8) 1 calc PR A 2
H2BC H -0.3084 -0.4467 -0.4706 0.320 Uiso 0.0841(8) 1 calc PR A 2
C3B' C -0.1881(12) -0.4962(13) -0.3337(6) 0.052(5) Uani 0.0841(8) 1 d PDU A 2
H3BA H -0.1876 -0.5583 -0.3399 0.077 Uiso 0.0841(8) 1 calc PR A 2
H3BB H -0.2136 -0.4836 -0.3008 0.077 Uiso 0.0841(8) 1 calc PR A 2
H3BC H -0.1324 -0.4744 -0.3257 0.077 Uiso 0.0841(8) 1 calc PR A 2
C4B' C -0.1540(5) -0.2860(6) -0.3347(4) 0.034(4) Uani 0.0841(8) 1 d PDU A 2
H4BA H -0.1481 -0.3245 -0.3001 0.040 Uiso 0.0841(8) 1 calc PR A 2
C5B' C -0.0781(7) -0.3021(15) -0.3600(8) 0.053(5) Uani 0.0841(8) 1 d PDU A 2
H5BA H -0.0304 -0.2787 -0.3337 0.080 Uiso 0.0841(8) 1 calc PR A 2
H5BB H -0.0845 -0.2738 -0.3978 0.080 Uiso 0.0841(8) 1 calc PR A 2
H5BC H -0.0710 -0.3639 -0.3646 0.080 Uiso 0.0841(8) 1 calc PR A 2
C6B' C -0.1614(10) -0.1958(7) -0.3117(7) 0.035(4) Uani 0.0841(8) 1 d PDU A 2
H6BA H -0.1118 -0.1813 -0.2837 0.052 Uiso 0.0841(8) 1 calc PR A 2
H6BB H -0.2079 -0.1931 -0.2927 0.052 Uiso 0.0841(8) 1 calc PR A 2
H6BC H -0.1692 -0.1549 -0.3439 0.052 Uiso 0.0841(8) 1 calc PR A 2
C7B C -0.37030(7) -0.24739(8) -0.36607(5) 0.0235(3) Uani 1 1 d . A .
C8B C -0.38698(8) -0.21025(8) -0.42180(5) 0.0269(3) Uani 1 1 d . . .
H8B H -0.3527(9) -0.2222(9) -0.4466(6) 0.029(4) Uiso 1 1 d . . .
C9B C -0.45520(8) -0.15975(9) -0.43936(6) 0.0298(3) Uani 1 1 d . A .
H9B H -0.4637(9) -0.1365(10) -0.4770(6) 0.030(4) Uiso 1 1 d . . .
C10B C -0.50977(8) -0.14545(9) -0.40339(6) 0.0306(3) Uani 1 1 d . . .
H10B H -0.5578(9) -0.1097(10) -0.4166(6) 0.033(4) Uiso 1 1 d . . .
C11B C -0.49431(8) -0.18269(8) -0.34895(6) 0.0279(3) Uani 1 1 d . A .
H11B H -0.5316(9) -0.1755(9) -0.3238(6) 0.029(4) Uiso 1 1 d . . .
C12B C -0.42607(7) -0.23306(8) -0.33037(5) 0.0249(3) Uani 1 1 d . . .
H12B H -0.4170(8) -0.2590(8) -0.2943(6) 0.019(3) Uiso 1 1 d . . .
C13B C -0.34284(7) -0.40687(8) -0.28922(5) 0.0232(3) Uani 1 1 d . . .
C14B C -0.40513(8) -0.43684(8) -0.33441(5) 0.0257(3) Uani 1 1 d . A .
H14B H -0.4113(8) -0.4111(9) -0.3723(6) 0.026(3) Uiso 1 1 d . . .
C15B C -0.45547(8) -0.50347(8) -0.32548(6) 0.0288(3) Uani 1 1 d . . .
H15B H -0.4969(9) -0.5206(10) -0.3577(6) 0.031(4) Uiso 1 1 d . . .
C16B C -0.44674(8) -0.54431(8) -0.27214(6) 0.0294(3) Uani 1 1 d . A .
H16B H -0.4833(9) -0.5875(10) -0.2652(6) 0.028(4) Uiso 1 1 d . . .
C17B C -0.38498(8) -0.51668(8) -0.22728(5) 0.0284(3) Uani 1 1 d . . .
H17B H -0.3730(9) -0.5460(10) -0.1906(7) 0.037(4) Uiso 1 1 d . . .
C18B C -0.33404(8) -0.45061(8) -0.23521(5) 0.0255(3) Uani 1 1 d . A .
H18B H -0.2896(8) -0.4323(9) -0.2011(6) 0.020(3) Uiso 1 1 d . . .
Li2 Li -0.26759(13) -0.82822(14) -0.31642(10) 0.0296(5) Uani 1 1 d . . .
O1S O -0.26283(6) -0.70335(6) -0.28318(4) 0.0383(3) Uani 1 1 d . . .
O2S O -0.33576(6) -0.75941(6) -0.39008(4) 0.0360(2) Uani 1 1 d . . .
O3S O -0.37104(7) -0.85947(8) -0.28213(5) 0.0502(3) Uani 1 1 d . . .
O4S O -0.29518(7) -0.95475(7) -0.34715(5) 0.0443(3) Uani 1 1 d . . .
O5S O -0.17301(6) -0.87013(7) -0.24583(4) 0.0393(3) Uani 1 1 d . . .
O6S O -0.16762(5) -0.82470(7) -0.35583(4) 0.0356(2) Uani 1 1 d . . .
C1S C -0.20278(12) -0.66883(11) -0.23818(9) 0.0606(5) Uani 1 1 d . . .
H1SA H -0.2159 -0.6089 -0.2315 0.091 Uiso 1 1 calc R . .
H1SB H -0.1498 -0.6717 -0.2493 0.091 Uiso 1 1 calc R . .
H1SC H -0.2011 -0.7020 -0.2026 0.091 Uiso 1 1 calc R . .
C2S C -0.28765(9) -0.64270(9) -0.32822(7) 0.0369(3) Uani 1 1 d . . .
H2SA H -0.2409(10) -0.6332(11) -0.3495(7) 0.045(5) Uiso 1 1 d . . .
H2SB H -0.3068(9) -0.5884(10) -0.3129(6) 0.034(4) Uiso 1 1 d . . .
C3S C -0.35910(9) -0.67911(9) -0.36966(7) 0.0360(3) Uani 1 1 d . . .
H3SA H -0.3759(11) -0.6386(12) -0.4040(8) 0.053(5) Uiso 1 1 d . . .
H3SB H -0.4067(11) -0.6898(12) -0.3480(8) 0.050(5) Uiso 1 1 d . . .
C4S C -0.39621(10) -0.79383(11) -0.43462(7) 0.0449(4) Uani 1 1 d . . .
H4SA H -0.3743(10) -0.8474(11) -0.4498(7) 0.040(4) Uiso 1 1 d . . .
H4SB H -0.4466(12) -0.8131(13) -0.4154(8) 0.063(6) Uiso 1 1 d . . .
H4SC H -0.4105(14) -0.7494(16) -0.4687(10) 0.087(7) Uiso 1 1 d . . .
C5S C -0.39843(11) -0.81741(14) -0.23612(8) 0.0585(5) Uani 1 1 d . . .
H5SA H -0.3758(13) -0.8396(14) -0.2008(9) 0.070(6) Uiso 1 1 d . . .
H5SB H -0.4528(14) -0.8222(14) -0.2406(9) 0.071(6) Uiso 1 1 d . . .
H5SC H -0.3865(12) -0.7541(15) -0.2383(9) 0.067(6) Uiso 1 1 d . . .
C6S C -0.38906(12) -0.94876(13) -0.28554(9) 0.0606(5) Uani 1 1 d . . .
H6SA H -0.4447(15) -0.9579(15) -0.2830(10) 0.086(7) Uiso 1 1 d . . .
H6SB H -0.3573(19) -0.978(2) -0.2446(14) 0.131(11) Uiso 1 1 d . . .
C7S C -0.37080(12) -0.98436(12) -0.33926(9) 0.0591(5) Uani 1 1 d . . .
H7SA H -0.4152(12) -0.9546(13) -0.3743(9) 0.062(6) Uiso 1 1 d . . .
H7SB H -0.3729(13) -1.0466(15) -0.3369(10) 0.078(7) Uiso 1 1 d . . .
C8S C -0.27006(11) -0.99340(10) -0.39531(7) 0.0447(4) Uani 1 1 d . . .
H8SA H -0.2717(12) -1.0570(14) -0.3913(9) 0.069(6) Uiso 1 1 d . . .
H8SB H -0.3106(12) -0.9730(13) -0.4319(9) 0.061(5) Uiso 1 1 d . . .
H8SC H -0.2200(14) -0.9663(15) -0.3978(10) 0.074(7) Uiso 1 1 d . . .
C9S C -0.18367(13) -0.92340(16) -0.19914(8) 0.0662(6) Uani 1 1 d . . .
H9SA H -0.2057(13) -0.9867(15) -0.2191(9) 0.073(6) Uiso 1 1 d . . .
H9SB H -0.2335(12) -0.8953(12) -0.1848(8) 0.057(5) Uiso 1 1 d . . .
H9SC H -0.1389(15) -0.9265(17) -0.1685(11) 0.094(8) Uiso 1 1 d . . .
C10S C -0.10608(9) -0.89704(10) -0.27016(7) 0.0383(4) Uani 1 1 d . . .
H10C H -0.1192(7) -0.9553(8) -0.2855(5) 0.015(3) Uiso 1 1 d . . .
H10D H -0.0582(10) -0.9032(11) -0.2390(7) 0.045(5) Uiso 1 1 d . . .
C11S C -0.09346(8) -0.83240(10) -0.31407(7) 0.0368(3) Uani 1 1 d . . .
H11C H -0.0494(10) -0.8508(11) -0.3322(7) 0.037(4) Uiso 1 1 d . . .
H11D H -0.0787(10) -0.7782(12) -0.2947(7) 0.048(5) Uiso 1 1 d . . .
C12S C -0.15737(10) -0.77765(12) -0.40581(7) 0.0465(4) Uani 1 1 d . . .
H12C H -0.2123(13) -0.7718(14) -0.4329(9) 0.068(6) Uiso 1 1 d . . .
H12D H -0.1126(13) -0.8030(14) -0.4234(9) 0.070(6) Uiso 1 1 d . . .
H12E H -0.1435(12) -0.7172(14) -0.3928(9) 0.067(6) Uiso 1 1 d . . .
C13S C -0.79540(8) -0.27682(7) -0.44052(6) 0.0432(8) Uani 0.582(2) 1 d PG B 1
H13A H -0.7827 -0.3349 -0.4472 0.052 Uiso 0.582(2) 1 calc PR B 1
C14S C -0.73352(8) -0.21712(9) -0.42487(8) 0.0548(12) Uani 0.582(2) 1 d PG B 1
H14C H -0.6786 -0.2344 -0.4209 0.066 Uiso 0.582(2) 1 calc PR B 1
C15S C -0.75206(10) -0.13217(9) -0.41511(9) 0.0375(7) Uani 0.582(2) 1 d PG B 1
H15C H -0.7098 -0.0914 -0.4044 0.045 Uiso 0.582(2) 1 calc PR B 1
C16S C -0.83247(11) -0.10692(8) -0.42099(9) 0.0397(7) Uani 0.582(2) 1 d PG B 1
H16D H -0.8451 -0.0489 -0.4143 0.048 Uiso 0.582(2) 1 calc PR B 1
C17S C -0.89435(9) -0.16662(9) -0.43664(8) 0.0305(6) Uani 0.582(2) 1 d PG B 1
H17C H -0.9493 -0.1494 -0.4407 0.037 Uiso 0.582(2) 1 calc PR B 1
C18S C -0.87581(8) -0.25157(8) -0.44640(7) 0.0315(6) Uani 0.582(2) 1 d PG B 1
C19S C -0.94609(9) -0.31076(11) -0.46492(10) 0.0567(9) Uani 0.582(2) 1 d PG B 1
H19A H -0.9968 -0.2793 -0.4661 0.085 Uiso 0.582(2) 1 calc PR B 1
H19B H -0.9425 -0.3583 -0.4373 0.085 Uiso 0.582(2) 1 calc PR B 1
H19C H -0.9451 -0.3335 -0.5035 0.085 Uiso 0.582(2) 1 calc PR B 1
C13T C -0.73321(15) -0.2193(2) -0.42310(13) 0.070(2) Uani 0.418(2) 1 d PG B 2
H13B H -0.6761 -0.2266 -0.4170 0.084 Uiso 0.418(2) 1 calc PR B 2
C14T C -0.76550(19) -0.1399(2) -0.41320(16) 0.088(2) Uani 0.418(2) 1 d PG B 2
H14D H -0.7305 -0.0930 -0.4003 0.106 Uiso 0.418(2) 1 calc PR B 2
C15T C -0.8491(2) -0.1292(2) -0.42215(18) 0.0599(14) Uani 0.418(2) 1 d PG B 2
H15D H -0.8711 -0.0749 -0.4154 0.072 Uiso 0.418(2) 1 calc PR B 2
C16T C -0.90031(15) -0.1978(3) -0.44101(17) 0.0560(14) Uani 0.418(2) 1 d PG B 2
H16C H -0.9574 -0.1905 -0.4471 0.067 Uiso 0.418(2) 1 calc PR B 2
C17T C -0.86801(18) -0.2772(2) -0.45091(17) 0.0829(8) Uani 0.418(2) 1 d PGU B 2
H17D H -0.9030 -0.3241 -0.4638 0.099 Uiso 0.418(2) 1 calc PR B 2
C18T C -0.78446(19) -0.2880(2) -0.44196(15) 0.085(2) Uani 0.418(2) 1 d PGDU B 2
C19T C -0.7494(3) -0.3742(2) -0.4527(2) 0.121(3) Uiso 0.418(2) 1 d PRD B 2
H19D H -0.7933 -0.4130 -0.4703 0.182 Uiso 0.42 1 calc P B 2
H19E H -0.7206 -0.3983 -0.4158 0.182 Uiso 0.42 1 calc P B 2
H19F H -0.7115 -0.3672 -0.4789 0.182 Uiso 0.42 1 calc P B 2
C20S C -0.52853(9) -0.58092(11) -0.50282(7) 0.0825(7) Uani 1 1 d D . .
H20A H -0.5485 -0.6381 -0.5049 0.099 Uiso 1 1 calc R . .
C21S C -0.56778(10) -0.51944(7) -0.47593(8) 0.0928(9) Uani 1 1 d D C .
H21A H -0.6135 -0.5334 -0.4598 0.111 Uiso 1 1 calc R . .
C22S C -0.53703(12) -0.43655(9) -0.47374(8) 0.0945(9) Uani 1 1 d D . .
H22A H -0.5618 -0.3921 -0.4559 0.113 Uiso 0.50 1 calc PR C 1
C23S C -0.57508(12) -0.36498(9) -0.44604(8) 0.1070(19) Uani 0.50 1 d PRU C 2
H23A H -0.5491 -0.3106 -0.4524 0.160 Uiso 0.50 1 calc P D 2
H23B H -0.5679 -0.3757 -0.4043 0.160 Uiso 0.50 1 calc P E 2
H23C H -0.6331 -0.3619 -0.4633 0.160 Uiso 0.50 1 calc P F 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'
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
N2B Li1 N2A 147.34(15) .
N2B Li1 H6B 122.4(4) .
N2A Li1 H6B 84.2(4) .
N2B Li1 H4B 81.9(4) .
N2A Li1 H4B 104.1(4) .
H6B Li1 H4B 116.4(6) .
N1A P1A C1A 98.25(6) .
N1A P1A C4A 101.75(6) .
C1A P1A C4A 104.97(6) .
C7A N1A N2A 116.31(10) .
C7A N1A P1A 120.77(9) .
N2A N1A P1A 116.25(7) .
C13A N2A N1A 112.92(9) .
C13A N2A Li1 127.56(11) .
N1A N2A Li1 119.23(10) .
C2A C1A C3A 110.64(12) .
C2A C1A P1A 107.90(10) .
C3A C1A P1A 112.96(10) .
C2A C1A H1A 111.5(8) .
C3A C1A H1A 106.1(8) .
P1A C1A H1A 107.8(8) .
C1A C2A H2A 110.4(10) .
C1A C2A H2B 112.1(10) .
H2A C2A H2B 106.0(15) .
C1A C2A H2C 111.1(11) .
H2A C2A H2C 111.0(15) .
H2B C2A H2C 106.1(15) .
C1A C3A H3A 108.5(11) .
C1A C3A H3B 115.3(9) .
H3A C3A H3B 104.0(15) .
C1A C3A H3C 112.3(10) .
H3A C3A H3C 107.1(15) .
H3B C3A H3C 109.0(13) .
C6A C4A C5A 108.13(12) .
C6A C4A P1A 108.74(9) .
C5A C4A P1A 111.18(11) .
C6A C4A H4A 109.0(9) .
C5A C4A H4A 108.4(9) .
P1A C4A H4A 111.3(9) .
C4A C5A H5A 111.9(13) .
C4A C5A H5B 108.9(12) .
H5A C5A H5B 109.2(16) .
C4A C5A H5C 108.9(13) .
H5A C5A H5C 102.6(18) .
H5B C5A H5C 115.2(17) .
C4A C6A H6A 107.0(11) .
C4A C6A H6B 113.1(9) .
H6A C6A H6B 106.3(14) .
C4A C6A H6C 110.7(11) .
H6A C6A H6C 111.3(15) .
H6B C6A H6C 108.5(14) .
N1A C7A C12A 120.26(12) .
N1A C7A C8A 121.99(13) .
C12A C7A C8A 117.75(13) .
C9A C8A C7A 120.40(16) .
C9A C8A H8A 122.1(10) .
C7A C8A H8A 117.5(10) .
C10A C9A C8A 121.45(16) .
C10A C9A H9A 121.1(12) .
C8A C9A H9A 117.4(12) .
C9A C10A C11A 118.54(16) .
C9A C10A H10A 122.3(13) .
C11A C10A H10A 119.1(13) .
C10A C11A C12A 121.14(16) .
C10A C11A H11A 123.2(10) .
C12A C11A H11A 115.7(10) .
C11A C12A C7A 120.69(14) .
C11A C12A H12A 119.7(10) .
C7A C12A H12A 119.6(10) .
N2A C13A C14A 126.53(11) .
N2A C13A C18A 117.28(10) .
C14A C13A C18A 116.17(11) .
C15A C14A C13A 121.19(12) .
C15A C14A H14A 119.0(8) .
C13A C14A H14A 119.8(8) .
C16A C15A C14A 121.52(12) .
C16A C15A H15A 119.9(10) .
C14A C15A H15A 118.6(10) .
C15A C16A C17A 118.29(12) .
C15A C16A H16A 117.8(10) .
C17A C16A H16A 123.9(10) .
C18A C17A C16A 121.06(12) .
C18A C17A H17A 120.1(9) .
C16A C17A H17A 118.7(9) .
C17A C18A C13A 121.76(11) .
C17A C18A H18A 119.5(9) .
C13A C18A H18A 118.7(9) .
N1B P1B C4B 103.55(6) .
N1B P1B C1B 104.54(6) .
C4B P1B C1B 102.09(6) .
N1B P1B' C4B' 87.5(3) .
N1B P1B' C1B' 107.2(6) .
C4B' P1B' C1B' 112.7(6) .
C7B N1B N2B 117.32(10) .
C7B N1B P1B' 126.11(17) .
N2B N1B P1B' 115.96(17) .
C7B N1B P1B 119.25(8) .
N2B N1B P1B 118.61(7) .
P1B' N1B P1B 29.43(16) .
C13B N2B N1B 114.15(9) .
C13B N2B Li1 121.47(11) .
N1B N2B Li1 124.06(11) .
C2B C1B C3B 111.40(13) .
C2B C1B P1B 108.24(10) .
C3B C1B P1B 118.13(10) .
C2B C1B H1B 106.0(10) .
C3B C1B H1B 106.4(10) .
P1B C1B H1B 105.8(10) .
C1B C2B H2D 99.9(10) .
C1B C2B H2E 110.4(10) .
H2D C2B H2E 108.1(14) .
C1B C2B H2F 112.7(11) .
H2D C2B H2F 116.5(15) .
H2E C2B H2F 108.9(15) .
C1B C3B H3D 109.2(10) .
C1B C3B H3E 108.8(11) .
H3D C3B H3E 112.7(16) .
C1B C3B H3F 113.1(11) .
H3D C3B H3F 106.0(15) .
H3E C3B H3F 107.0(15) .
C5B C4B C6B 110.60(13) .
C5B C4B P1B 109.39(11) .
C6B C4B P1B 108.69(10) .
C5B C4B H4B 108.7(10) .
C6B C4B H4B 108.1(10) .
P1B C4B H4B 111.4(9) .
C4B C5B H5D 112.6(11) .
C4B C5B H5E 109.4(13) .
H5D C5B H5E 106.3(16) .
C4B C5B H5F 111.8(11) .
H5D C5B H5F 107.3(15) .
H5E C5B H5F 109.1(16) .
C4B C6B H6D 115.7(11) .
C4B C6B H6E 109.1(11) .
H6D C6B H6E 103.8(15) .
C4B C6B H6F 114.4(12) .
H6D C6B H6F 104.0(16) .
H6E C6B H6F 109.1(16) .
C3B' C1B' C2B' 137(3) .
C3B' C1B' P1B' 117.2(10) .
C2B' C1B' P1B' 98(2) .
C3B' C1B' H2D 115.4(14) .
C2B' C1B' H2D 24(3) .
P1B' C1B' H2D 109.9(9) .
C3B' C1B' H2E 145.3(18) .
C2B' C1B' H2E 50(3) .
P1B' C1B' H2E 88.1(10) .
H2D C1B' H2E 72.2(12) .
C3B' C1B' H3D 24.1(9) .
C2B' C1B' H3D 161(3) .
P1B' C1B' H3D 95.6(8) .
H2D C1B' H3D 137.7(14) .
H2E C1B' H3D 143.9(19) .
C3B' C1B' H1BA 98.6 .
C2B' C1B' H1BA 98.6 .
P1B' C1B' H1BA 98.6 .
H2D C1B' H1BA 115.5 .
H2E C1B' H1BA 51.7 .
H3D C1B' H1BA 92.3 .
C1B' C2B' H2D 82(3) .
C1B' C2B' H2E 47.5(12) .
H2D C2B' H2E 126(4) .
C1B' C2B' H2F 101(3) .
H2D C2B' H2F 132(10) .
H2E C2B' H2F 84(5) .
C1B' C2B' H2BA 109.5 .
H2D C2B' H2BA 58.3 .
H2E C2B' H2BA 113.5 .
H2F C2B' H2BA 149.0 .
C1B' C2B' H2BB 109.5 .
H2D C2B' H2BB 71.7 .
H2E C2B' H2BB 136.2 .
H2F C2B' H2BB 62.1 .
H2BA C2B' H2BB 109.5 .
C1B' C2B' H2BC 109.5 .
H2D C2B' H2BC 166.0 .
H2E C2B' H2BC 63.6 .
H2F C2B' H2BC 54.3 .
H2BA C2B' H2BC 109.5 .
H2BB C2B' H2BC 109.5 .
C1B' C3B' H3D 83(2) .
C1B' C3B' H3E 89.0(16) .
H3D C3B' H3E 128(4) .
C1B' C3B' H3BA 109.5 .
H3D C3B' H3BA 155.2 .
H3E C3B' H3BA 75.0 .
C1B' C3B' H3BB 109.5 .
H3D C3B' H3BB 45.8 .
H3E C3B' H3BB 157.2 .
H3BA C3B' H3BB 109.5 .
C1B' C3B' H3BC 109.5 .
H3D C3B' H3BC 85.0 .
H3E C3B' H3BC 49.8 .
H3BA C3B' H3BC 109.5 .
H3BB C3B' H3BC 109.5 .
C6B' C4B' C5B' 115.0(12) .
C6B' C4B' P1B' 120.8(8) .
C5B' C4B' P1B' 103.3(8) .
C6B' C4B' H4B 75.9(11) .
C5B' C4B' H4B 106.9(12) .
P1B' C4B' H4B 133.5(11) .
C6B' C4B' H4BA 105.5 .
C5B' C4B' H4BA 105.5 .
P1B' C4B' H4BA 105.5 .
H4B C4B' H4BA 32.4 .
C4B' C5B' H5D 121(2) .
C4B' C5B' H5F 96.8(14) .
H5D C5B' H5F 82(2) .
C4B' C5B' H5BA 109.5 .
H5D C5B' H5BA 22.7 .
H5F C5B' H5BA 62.8 .
C4B' C5B' H5BB 109.5 .
H5D C5B' H5BB 117.6 .
H5F C5B' H5BB 56.2 .
H5BA C5B' H5BB 109.5 .
C4B' C5B' H5BC 109.5 .
H5D C5B' H5BC 86.8 .
H5F C5B' H5BC 153.5 .
H5BA C5B' H5BC 109.5 .
H5BB C5B' H5BC 109.5 .
C4B' C6B' H6D 131.0(14) .
C4B' C6B' H6E 146.5(17) .
H6D C6B' H6E 75.6(14) .
C4B' C6B' H6F 135.3(13) .
H6D C6B' H6F 64.3(12) .
H6E C6B' H6F 70.1(13) .
C4B' C6B' H6BA 109.5 .
H6D C6B' H6BA 99.8 .
H6E C6B' H6BA 79.8 .
H6F C6B' H6BA 35.5 .
C4B' C6B' H6BB 109.5 .
H6D C6B' H6BB 21.7 .
H6E C6B' H6BB 96.5 .
H6F C6B' H6BB 76.6 .
H6BA C6B' H6BB 109.5 .
C4B' C6B' H6BC 109.5 .
H6D C6B' H6BC 95.9 .
H6E C6B' H6BC 39.6 .
H6F C6B' H6BC 109.5 .
H6BA C6B' H6BC 109.5 .
H6BB C6B' H6BC 109.5 .
C12B C7B N1B 121.22(11) .
C12B C7B C8B 117.55(11) .
N1B C7B C8B 121.17(11) .
C9B C8B C7B 120.55(12) .
C9B C8B H8B 120.9(9) .
C7B C8B H8B 118.5(9) .
C8B C9B C10B 121.35(12) .
C8B C9B H9B 117.3(9) .
C10B C9B H9B 121.4(9) .
C11B C10B C9B 118.35(12) .
C11B C10B H10B 121.5(9) .
C9B C10B H10B 120.2(9) .
C10B C11B C12B 121.23(12) .
C10B C11B H11B 120.2(9) .
C12B C11B H11B 118.5(9) .
C11B C12B C7B 120.95(11) .
C11B C12B H12B 120.6(8) .
C7B C12B H12B 118.5(8) .
N2B C13B C14B 126.78(11) .
N2B C13B C18B 116.97(10) .
C14B C13B C18B 116.22(11) .
C15B C14B C13B 121.16(11) .
C15B C14B H14B 119.8(8) .
C13B C14B H14B 119.0(8) .
C14B C15B C16B 121.68(11) .
C14B C15B H15B 117.3(9) .
C16B C15B H15B 121.0(9) .
C15B C16B C17B 118.09(12) .
C15B C16B H16B 121.8(8) .
C17B C16B H16B 120.0(8) .
C18B C17B C16B 121.23(12) .
C18B C17B H17B 117.0(9) .
C16B C17B H17B 121.6(9) .
C17B C18B C13B 121.58(11) .
C17B C18B H18B 118.6(8) .
C13B C18B H18B 119.8(8) .
O6S Li2 O1S 99.75(10) .
O6S Li2 O4S 90.77(10) .
O1S Li2 O4S 169.08(13) .
O6S Li2 O3S 167.77(13) .
O1S Li2 O3S 92.47(10) .
O4S Li2 O3S 77.07(9) .
O6S Li2 O5S 79.31(8) .
O1S Li2 O5S 91.51(9) .
O4S Li2 O5S 93.35(9) .
O3S Li2 O5S 99.90(10) .
O6S Li2 O2S 88.55(9) .
O1S Li2 O2S 79.24(8) .
O4S Li2 O2S 98.22(9) .
O3S Li2 O2S 94.37(9) .
O5S Li2 O2S 163.34(12) .
C1S O1S C2S 111.40(12) .
C1S O1S Li2 126.97(11) .
C2S O1S Li2 110.85(10) .
C4S O2S C3S 112.23(11) .
C4S O2S Li2 126.46(11) .
C3S O2S Li2 107.60(10) .
C5S O3S C6S 113.31(14) .
C5S O3S Li2 127.10(12) .
C6S O3S Li2 112.67(12) .
C7S O4S C8S 113.02(13) .
C7S O4S Li2 113.78(12) .
C8S O4S Li2 125.90(12) .
C9S O5S C10S 111.94(13) .
C9S O5S Li2 125.85(12) .
C10S O5S Li2 107.39(10) .
C12S O6S C11S 112.12(11) .
C12S O6S Li2 128.71(10) .
C11S O6S Li2 111.30(10) .
O1S C1S H1SA 109.5 .
O1S C1S H1SB 109.5 .
H1SA C1S H1SB 109.5 .
O1S C1S H1SC 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
O1S C2S C3S 108.13(12) .
O1S C2S H2SA 108.8(9) .
C3S C2S H2SA 109.3(9) .
O1S C2S H2SB 111.2(9) .
C3S C2S H2SB 106.4(8) .
H2SA C2S H2SB 113.0(13) .
O2S C3S C2S 108.22(11) .
O2S C3S H3SA 109.1(11) .
C2S C3S H3SA 109.8(10) .
O2S C3S H3SB 108.4(10) .
C2S C3S H3SB 109.6(9) .
H3SA C3S H3SB 111.7(14) .
O2S C4S H4SA 108.5(9) .
O2S C4S H4SB 107.6(10) .
H4SA C4S H4SB 107.1(14) .
O2S C4S H4SC 109.7(13) .
H4SA C4S H4SC 108.6(16) .
H4SB C4S H4SC 115.1(17) .
O3S C5S H5SA 112.4(14) .
O3S C5S H5SB 110.4(14) .
H5SA C5S H5SB 107.6(19) .
O3S C5S H5SC 108.2(12) .
H5SA C5S H5SC 111.5(18) .
H5SB C5S H5SC 106.5(18) .
O3S C6S C7S 109.76(15) .
O3S C6S H6SA 109.9(15) .
C7S C6S H6SA 112.0(14) .
O3S C6S H6SB 107.3(17) .
C7S C6S H6SB 116.5(17) .
H6SA C6S H6SB 101(2) .
O4S C7S C6S 110.11(15) .
O4S C7S H7SA 105.0(11) .
C6S C7S H7SA 105.0(11) .
O4S C7S H7SB 112.4(14) .
C6S C7S H7SB 108.1(14) .
H7SA C7S H7SB 116.0(17) .
O4S C8S H8SA 109.2(13) .
O4S C8S H8SB 106.4(11) .
H8SA C8S H8SB 111.0(16) .
O4S C8S H8SC 105.6(14) .
H8SA C8S H8SC 119.1(19) .
H8SB C8S H8SC 104.8(17) .
O5S C9S H9SA 105.8(11) .
O5S C9S H9SB 103.8(11) .
H9SA C9S H9SB 106.3(16) .
O5S C9S H9SC 114.9(17) .
H9SA C9S H9SC 115(2) .
H9SB C9S H9SC 110.0(19) .
O5S C10S C11S 108.39(12) .
O5S C10S H10C 106.3(8) .
C11S C10S H10C 114.9(8) .
O5S C10S H10D 108.9(10) .
C11S C10S H10D 112.1(10) .
H10C C10S H10D 105.9(12) .
O6S C11S C10S 107.90(11) .
O6S C11S H11C 111.1(9) .
C10S C11S H11C 109.5(10) .
O6S C11S H11D 110.8(10) .
C10S C11S H11D 108.8(11) .
H11C C11S H11D 108.6(14) .
O6S C12S H12C 108.6(12) .
O6S C12S H12D 111.2(12) .
H12C C12S H12D 115.8(17) .
O6S C12S H12E 106.9(12) .
H12C C12S H12E 103.6(16) .
H12D C12S H12E 110.2(17) .
C14S C13S C18S 120.0 .
C14S C13S H13A 120.0 .
C18S C13S H13A 120.0 .
C15S C14S C13S 120.0 .
C15S C14S H14C 120.0 .
C13S C14S H14C 120.0 .
C14S C15S C16S 120.0 .
C14S C15S H15C 120.0 .
C16S C15S H15C 120.0 .
C17S C16S C15S 120.0 .
C17S C16S H16D 120.0 .
C15S C16S H16D 120.0 .
C16S C17S C18S 120.0 .
C16S C17S H17C 120.0 .
C18S C17S H17C 120.0 .
C17S C18S C13S 120.0 .
C17S C18S C19S 116.4 .
C13S C18S C19S 123.5 .
C18S C19S H19A 109.5 .
C18S C19S H19B 109.5 .
H19A C19S H19B 109.5 .
C18S C19S H19C 109.5 .
H19A C19S H19C 109.5 .
H19B C19S H19C 109.5 .
C14T C13T C18T 120.0 .
C14T C13T H13B 120.0 .
C18T C13T H13B 120.0 .
C15T C14T C13T 120.0 .
C15T C14T H14D 120.0 .
C13T C14T H14D 120.0 .
C14T C15T C16T 120.0 .
C14T C15T H15D 120.0 .
C16T C15T H15D 120.0 .
C17T C16T C15T 120.0 .
C17T C16T H16C 120.0 .
C15T C16T H16C 120.0 .
C16T C17T C18T 120.0 .
C16T C17T H17D 120.0 .
C18T C17T H17D 120.0 .
C17T C18T C13T 120.0 .
C17T C18T C19T 120.0 .
C13T C18T C19T 120.0 .
C18T C19T H19D 109.5 .
C18T C19T H19E 109.5 .
H19D C19T H19E 109.5 .
C18T C19T H19F 109.5 .
H19D C19T H19F 109.5 .
H19E C19T H19F 109.5 .
C22S C20S C21S 123.28(15) 3_444
C22S C20S H20A 118.4 3_444
C21S C20S H20A 118.4 .
C20S C21S C22S 116.79(17) .
C20S C21S H21A 121.6 .
C22S C21S H21A 121.6 .
C20S C22S C21S 119.94(16) 3_444
C20S C22S C23S 118.80(9) 3_444
C21S C22S C23S 121.26(12) .
C20S C22S H22A 120.0 3_444
C21S C22S H22A 120.0 .
C23S C22S H22A 1.3 .
C22S C23S H23A 109.5 .
C22S C23S H23B 109.5 .
H23A C23S H23B 109.5 .
C22S C23S H23C 109.5 .
H23A C23S H23C 109.5 .
H23B C23S H23C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 N2B 1.885(2) .
Li1 N2A 1.894(2) .
Li1 H6B 2.338(16) .
Li1 H4B 2.254(17) .
P1A N1A 1.7274(11) .
P1A C1A 1.8570(14) .
P1A C4A 1.8678(14) .
N1A C7A 1.4020(17) .
N1A N2A 1.4432(14) .
N2A C13A 1.3681(16) .
C1A C2A 1.524(2) .
C1A C3A 1.527(2) .
C1A H1A 0.966(14) .
C2A H2A 0.964(18) .
C2A H2B 0.979(18) .
C2A H2C 0.929(18) .
C3A H3A 1.00(2) .
C3A H3B 1.015(17) .
C3A H3C 1.004(16) .
C4A C6A 1.531(2) .
C4A C5A 1.533(2) .
C4A H4A 0.975(15) .
C5A H5A 0.92(2) .
C5A H5B 0.941(18) .
C5A H5C 0.92(2) .
C6A H6A 0.996(19) .
C6A H6B 0.986(16) .
C6A H6C 0.951(17) .
C7A C12A 1.404(2) .
C7A C8A 1.404(2) .
C8A C9A 1.387(2) .
C8A H8A 0.970(18) .
C9A C10A 1.381(3) .
C9A H9A 1.00(2) .
C10A C11A 1.383(3) .
C10A H10A 1.01(2) .
C11A C12A 1.386(2) .
C11A H11A 0.999(18) .
C12A H12A 0.936(15) .
C13A C14A 1.4143(17) .
C13A C18A 1.4210(17) .
C14A C15A 1.3896(18) .
C14A H14A 0.954(15) .
C15A C16A 1.386(2) .
C15A H15A 0.911(15) .
C16A C17A 1.3926(19) .
C16A H16A 0.935(17) .
C17A C18A 1.3805(18) .
C17A H17A 0.933(16) .
C18A H18A 0.928(13) .
P1B N1B 1.7347(11) .
P1B C4B 1.8537(14) .
P1B C1B 1.8586(15) .
P1B' N1B 1.695(4) .
P1B' C4B' 1.850(7) .
P1B' C1B' 1.859(8) .
N1B C7B 1.4088(16) .
N1B N2B 1.4393(14) .
N2B C13B 1.3687(16) .
C1B C2B 1.523(2) .
C1B C3B 1.530(2) .
C1B H1B 0.978(18) .
C2B H2D 1.035(18) .
C2B H2E 0.992(18) .
C2B H2F 1.023(19) .
C3B H3D 0.944(18) .
C3B H3E 0.951(18) .
C3B H3F 0.969(18) .
C4B C5B 1.533(2) .
C4B C6B 1.538(2) .
C4B H4B 0.961(16) .
C5B H5D 0.964(19) .
C5B H5E 0.958(19) .
C5B H5F 1.027(19) .
C6B H6D 1.00(2) .
C6B H6E 0.998(19) .
C6B H6F 0.987(19) .
C1B' C3B' 1.531(9) .
C1B' C2B' 1.531(10) .
C1B' H2D 1.58(2) .
C1B' H2E 1.14(2) .
C1B' H3D 1.589(19) .
C1B' H1BA 1.0000 .
C2B' H2D 0.64(8) .
C2B' H2E 1.19(7) .
C2B' H2F 1.26(6) .
C2B' H2BA 0.9800 .
C2B' H2BB 0.9800 .
C2B' H2BC 0.9800 .
C3B' H3D 0.65(3) .
C3B' H3E 1.09(3) .
C3B' H3BA 0.9800 .
C3B' H3BB 0.9800 .
C3B' H3BC 0.9800 .
C4B' C6B' 1.520(9) .
C4B' C5B' 1.535(9) .
C4B' H4B 1.208(19) .
C4B' H4BA 1.0000 .
C5B' H5D 0.78(2) .
C5B' H5F 1.51(3) .
C5B' H5BA 0.9800 .
C5B' H5BB 0.9800 .
C5B' H5BC 0.9800 .
C6B' H6D 1.36(2) .
C6B' H6E 1.20(2) .
C6B' H6F 1.57(2) .
C6B' H6BA 0.9800 .
C6B' H6BB 0.9800 .
C6B' H6BC 0.9800 .
C7B C12B 1.3996(18) .
C7B C8B 1.4107(17) .
C8B C9B 1.3849(18) .
C8B H8B 0.920(15) .
C9B C10B 1.388(2) .
C9B H9B 0.943(15) .
C10B C11B 1.3840(19) .
C10B H10B 0.980(15) .
C11B C12B 1.3874(18) .
C11B H11B 0.953(15) .
C12B H12B 0.926(13) .
C13B C14B 1.4145(17) .
C13B C18B 1.4251(17) .
C14B C15B 1.3833(19) .
C14B H14B 0.964(14) .
C15B C16B 1.3902(19) .
C15B H15B 0.960(14) .
C16B C17B 1.3928(18) .
C16B H16B 0.948(15) .
C17B C18B 1.3769(18) .
C17B H17B 0.962(16) .
C18B H18B 1.022(13) .
Li2 O6S 2.081(2) .
Li2 O1S 2.093(2) .
Li2 O4S 2.120(2) .
Li2 O3S 2.120(3) .
Li2 O5S 2.159(2) .
Li2 O2S 2.162(2) .
O1S C1S 1.4154(19) .
O1S C2S 1.4198(18) .
O2S C4S 1.4121(18) .
O2S C3S 1.4243(17) .
O3S C5S 1.421(2) .
O3S C6S 1.423(2) .
O4S C7S 1.402(2) .
O4S C8S 1.4227(19) .
O5S C9S 1.418(2) .
O5S C10S 1.4271(18) .
O6S C12S 1.4272(19) .
O6S C11S 1.4302(16) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.499(2) .
C2S H2SA 1.026(18) .
C2S H2SB 0.999(16) .
C3S H3SA 1.022(18) .
C3S H3SB 1.047(19) .
C4S H4SA 1.007(17) .
C4S H4SB 1.08(2) .
C4S H4SC 1.05(2) .
C5S H5SA 0.91(2) .
C5S H5SB 0.90(2) .
C5S H5SC 1.01(2) .
C6S C7S 1.471(3) .
C6S H6SA 0.96(2) .
C6S H6SB 1.11(3) .
C7S H7SA 1.098(19) .
C7S H7SB 0.97(2) .
C8S H8SA 1.00(2) .
C8S H8SB 1.036(19) .
C8S H8SC 0.96(2) .
C9S H9SA 1.12(2) .
C9S H9SB 1.06(2) .
C9S H9SC 0.93(2) .
C10S C11S 1.490(2) .
C10S H10C 0.986(13) .
C10S H10D 0.979(16) .
C11S H11C 0.971(17) .
C11S H11D 0.968(18) .
C12S H12C 1.02(2) .
C12S H12D 1.01(2) .
C12S H12E 1.00(2) .
C13S C14S 1.3900 .
C13S C18S 1.3900 .
C13S H13A 0.9500 .
C14S C15S 1.3900 .
C14S H14C 0.9500 .
C15S C16S 1.3900 .
C15S H15C 0.9500 .
C16S C17S 1.3900 .
C16S H16D 0.9500 .
C17S C18S 1.3900 .
C17S H17C 0.9500 .
C18S C19S 1.4944 .
C19S H19A 0.9800 .
C19S H19B 0.9800 .
C19S H19C 0.9800 .
C13T C14T 1.3900 .
C13T C18T 1.3900 .
C13T H13B 0.9500 .
C14T C15T 1.3900 .
C14T H14D 0.9500 .
C15T C16T 1.3900 .
C15T H15D 0.9500 .
C16T C17T 1.3900 .
C16T H16C 0.9500 .
C17T C18T 1.3900 .
C17T H17D 0.9500 .
C18T C19T 1.5100 .
C19T H19D 0.9800 .
C19T H19E 0.9800 .
C19T H19F 0.9800 .
C20S C22S 1.358(3) 3_444
C20S C21S 1.3878(10) .
C20S H20A 0.9500 .
C21S C22S 1.3889(10) .
C21S H21A 0.9500 .
C22S C20S 1.358(3) 3_444
C22S C23S 1.5000 .
C22S H22A 0.9500 .
C23S H23A 0.9800 .
C23S H23B 0.9800 .
C23S H23C 0.9800 .
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_4
C1A P1A N1A C7A -155.29(10) . .
C4A P1A N1A C7A 97.45(10) . .
C1A P1A N1A N2A 54.40(9) . .
C4A P1A N1A N2A -52.86(9) . .
C7A N1A N2A C13A 90.33(13) . .
P1A N1A N2A C13A -118.01(9) . .
C7A N1A N2A Li1 -83.86(14) . .
P1A N1A N2A Li1 67.80(13) . .
N2B Li1 N2A C13A 50.3(3) . .
N2B Li1 N2A N1A -136.4(2) . .
N1A P1A C1A C2A 79.39(10) . .
C4A P1A C1A C2A -176.03(10) . .
N1A P1A C1A C3A -157.99(10) . .
C4A P1A C1A C3A -53.40(11) . .
N1A P1A C4A C6A -53.39(11) . .
C1A P1A C4A C6A -155.36(10) . .
N1A P1A C4A C5A -172.33(11) . .
C1A P1A C4A C5A 85.70(12) . .
N2A N1A C7A C12A -8.37(17) . .
P1A N1A C7A C12A -158.66(10) . .
N2A N1A C7A C8A 172.02(12) . .
P1A N1A C7A C8A 21.73(17) . .
N1A C7A C8A C9A -178.77(15) . .
C12A C7A C8A C9A 1.6(2) . .
C7A C8A C9A C10A -0.7(3) . .
C8A C9A C10A C11A -0.2(3) . .
C9A C10A C11A C12A 0.3(3) . .
C10A C11A C12A C7A 0.6(2) . .
N1A C7A C12A C11A 178.83(13) . .
C8A C7A C12A C11A -1.5(2) . .
N1A N2A C13A C14A -6.88(17) . .
Li1 N2A C13A C14A 166.71(13) . .
N1A N2A C13A C18A 174.56(10) . .
Li1 N2A C13A C18A -11.84(19) . .
N2A C13A C14A C15A -178.58(12) . .
C18A C13A C14A C15A -0.02(18) . .
C13A C14A C15A C16A 1.0(2) . .
C14A C15A C16A C17A -1.4(2) . .
C15A C16A C17A C18A 0.8(2) . .
C16A C17A C18A C13A 0.1(2) . .
N2A C13A C18A C17A 178.16(12) . .
C14A C13A C18A C17A -0.55(18) . .
C4B' P1B' N1B C7B 124.7(3) . .
C1B' P1B' N1B C7B -122.2(5) . .
C4B' P1B' N1B N2B -64.5(4) . .
C1B' P1B' N1B N2B 48.6(5) . .
C4B' P1B' N1B P1B 38.3(4) . .
C1B' P1B' N1B P1B 151.4(6) . .
C4B P1B N1B C7B 117.15(10) . .
C1B P1B N1B C7B -136.29(10) . .
C4B P1B N1B N2B -37.64(10) . .
C1B P1B N1B N2B 68.92(10) . .
C4B P1B N1B P1B' -130.4(3) . .
C1B P1B N1B P1B' -23.8(3) . .
C7B N1B N2B C13B 75.27(13) . .
P1B' N1B N2B C13B -96.4(2) . .
P1B N1B N2B C13B -129.45(10) . .
C7B N1B N2B Li1 -98.36(14) . .
P1B' N1B N2B Li1 90.0(2) . .
P1B N1B N2B Li1 56.92(15) . .
N2A Li1 N2B C13B 33.2(3) . .
N2A Li1 N2B N1B -153.7(2) . .
N1B P1B C1B C2B 63.18(11) . .
C4B P1B C1B C2B 170.83(11) . .
N1B P1B C1B C3B -64.54(12) . .
C4B P1B C1B C3B 43.11(12) . .
N1B P1B C4B C5B 172.90(10) . .
C1B P1B C4B C5B 64.49(11) . .
N1B P1B C4B C6B -66.24(11) . .
C1B P1B C4B C6B -174.65(11) . .
N1B P1B' C1B' C3B' -77.2(16) . .
C4B' P1B' C1B' C3B' 17.5(17) . .
N1B P1B' C1B' C2B' 127(3) . .
C4B' P1B' C1B' C2B' -138(3) . .
N1B P1B' C4B' C6B' -47.8(10) . .
C1B' P1B' C4B' C6B' -155.4(11) . .
N1B P1B' C4B' C5B' -178.2(10) . .
C1B' P1B' C4B' C5B' 74.2(12) . .
N2B N1B C7B C12B 0.72(17) . .
P1B' N1B C7B C12B 171.4(2) . .
P1B N1B C7B C12B -154.39(10) . .
N2B N1B C7B C8B -176.57(11) . .
P1B' N1B C7B C8B -5.9(3) . .
P1B N1B C7B C8B 28.31(15) . .
C12B C7B C8B C9B 1.67(18) . .
N1B C7B C8B C9B 179.06(12) . .
C7B C8B C9B C10B -1.2(2) . .
C8B C9B C10B C11B 0.3(2) . .
C9B C10B C11B C12B 0.09(19) . .
C10B C11B C12B C7B 0.40(19) . .
N1B C7B C12B C11B -178.65(11) . .
C8B C7B C12B C11B -1.26(18) . .
N1B N2B C13B C14B -4.54(17) . .
Li1 N2B C13B C14B 169.27(13) . .
N1B N2B C13B C18B 177.54(10) . .
Li1 N2B C13B C18B -8.65(17) . .
N2B C13B C14B C15B -176.32(12) . .
C18B C13B C14B C15B 1.61(18) . .
C13B C14B C15B C16B -0.6(2) . .
C14B C15B C16B C17B -0.4(2) . .
C15B C16B C17B C18B 0.3(2) . .
C16B C17B C18B C13B 0.9(2) . .
N2B C13B C18B C17B 176.38(12) . .
C14B C13B C18B C17B -1.76(18) . .
O6S Li2 O1S C1S -67.82(18) . .
O4S Li2 O1S C1S 128.1(6) . .
O3S Li2 O1S C1S 111.57(16) . .
O5S Li2 O1S C1S 11.60(18) . .
O2S Li2 O1S C1S -154.45(15) . .
O6S Li2 O1S C2S 73.02(12) . .
O4S Li2 O1S C2S -91.1(7) . .
O3S Li2 O1S C2S -107.59(11) . .
O5S Li2 O1S C2S 152.43(10) . .
O2S Li2 O1S C2S -13.62(11) . .
O6S Li2 O2S C4S 105.88(13) . .
O1S Li2 O2S C4S -153.92(12) . .
O4S Li2 O2S C4S 15.31(17) . .
O3S Li2 O2S C4S -62.23(15) . .
O5S Li2 O2S C4S 148.9(4) . .
O6S Li2 O2S C3S -117.41(10) . .
O1S Li2 O2S C3S -17.20(11) . .
O4S Li2 O2S C3S 152.03(10) . .
O3S Li2 O2S C3S 74.49(11) . .
O5S Li2 O2S C3S -74.4(4) . .
O6S Li2 O3S C5S 156.7(5) . .
O1S Li2 O3S C5S -20.47(17) . .
O4S Li2 O3S C5S 162.69(14) . .
O5S Li2 O3S C5S 71.50(17) . .
O2S Li2 O3S C5S -99.86(15) . .
O6S Li2 O3S C6S 8.1(6) . .
O1S Li2 O3S C6S -169.07(12) . .
O4S Li2 O3S C6S 14.09(13) . .
O5S Li2 O3S C6S -77.11(14) . .
O2S Li2 O3S C6S 111.54(13) . .
O6S Li2 O4S C7S -169.95(12) . .
O1S Li2 O4S C7S -5.6(7) . .
O3S Li2 O4S C7S 11.32(13) . .
O5S Li2 O4S C7S 110.71(13) . .
O2S Li2 O4S C7S -81.30(14) . .
O6S Li2 O4S C8S -22.10(15) . .
O1S Li2 O4S C8S 142.3(6) . .
O3S Li2 O4S C8S 159.17(12) . .
O5S Li2 O4S C8S -101.44(14) . .
O2S Li2 O4S C8S 66.55(15) . .
O6S Li2 O5S C9S -153.16(15) . .
O1S Li2 O5S C9S 107.20(16) . .
O4S Li2 O5S C9S -63.02(17) . .
O3S Li2 O5S C9S 14.43(18) . .
O2S Li2 O5S C9S 162.9(4) . .
O6S Li2 O5S C10S -17.98(11) . .
O1S Li2 O5S C10S -117.61(11) . .
O4S Li2 O5S C10S 72.17(12) . .
O3S Li2 O5S C10S 149.62(11) . .
O2S Li2 O5S C10S -61.9(4) . .
O1S Li2 O6S C12S -68.93(16) . .
O4S Li2 O6S C12S 108.10(14) . .
O3S Li2 O6S C12S 114.0(6) . .
O5S Li2 O6S C12S -158.63(13) . .
O2S Li2 O6S C12S 9.90(16) . .
O1S Li2 O6S C11S 77.22(12) . .
O4S Li2 O6S C11S -105.75(11) . .
O3S Li2 O6S C11S -99.9(6) . .
O5S Li2 O6S C11S -12.48(11) . .
O2S Li2 O6S C11S 156.05(10) . .
C1S O1S C2S C3S -171.92(13) . .
Li2 O1S C2S C3S 40.90(15) . .
C4S O2S C3S C2S -172.96(13) . .
Li2 O2S C3S C2S 43.61(14) . .
O1S C2S C3S O2S -57.18(15) . .
C5S O3S C6S C7S 170.93(15) . .
Li2 O3S C6S C7S -35.96(19) . .
C8S O4S C7S C6S 174.13(15) . .
Li2 O4S C7S C6S -33.80(19) . .
O3S C6S C7S O4S 45.5(2) . .
C9S O5S C10S C11S -173.67(14) . .
Li2 O5S C10S C11S 44.35(14) . .
C12S O6S C11S C10S -168.18(13) . .
Li2 O6S C11S C10S 39.80(15) . .
O5S C10S C11S O6S -56.69(15) . .
C18S C13S C14S C15S 0.0 . .
C13S C14S C15S C16S 0.0 . .
C14S C15S C16S C17S 0.0 . .
C15S C16S C17S C18S 0.0 . .
C16S C17S C18S C13S 0.0 . .
C16S C17S C18S C19S -178.1 . .
C14S C13S C18S C17S 0.0 . .
C14S C13S C18S C19S 177.9 . .
C18T C13T C14T C15T 0.0 . .
C13T C14T C15T C16T 0.0 . .
C14T C15T C16T C17T 0.0 . .
C15T C16T C17T C18T 0.0 . .
C16T C17T C18T C13T 0.0 . .
C16T C17T C18T C19T 180.0 . .
C14T C13T C18T C17T 0.0 . .
C14T C13T C18T C19T -180.0 . .
C22S C20S C21S C22S 0.1(3) 3_444 .
C20S C21S C22S C20S -0.1(3) . 3_444
C20S C21S C22S C23S 179.60(10) . .
