#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:55:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178673 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078415.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_4078415
loop_
_publ_author_name
'Lichtenberg, Crispin'
'Hillesheim, Nina S.'
'Elfferding, Michael'
'Oelkers, Benjamin'
'Sundermeyer, Jörg'
_publ_section_title
;
 New Lithium Phosphonium Diylides: A Methylene and a Cyclopentadienyl
 Moiety as Ylidic Coordination Sites
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4259
_journal_paper_doi               10.1021/om201182y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H48 Li2 P2'
_chemical_formula_sum            'C44 H48 Li2 P2'
_chemical_formula_weight         652.64
_chemical_name_common            'compound 9'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.412(4)
_cell_angle_beta                 90.728(4)
_cell_angle_gamma                100.064(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5472(4)
_cell_length_b                   11.2691(6)
_cell_length_c                   19.6735(9)
_cell_measurement_reflns_used    14377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.185
_cell_measurement_theta_min      1.835
_cell_volume                     1864.93(16)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-RED'
_computing_molecular_graphics    'Diamond 3.0 (Brandenburg, 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Sir97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0344
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5818
_reflns_number_total             7887
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om201182y_si_002.cif
_cod_data_source_block           crl84pe-2
_cod_database_code               4078415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.14447(16) 0.12024(12) 0.41300(7) 0.0241(3) Uani 1 1 d .
C2 C 0.04672(17) 0.04700(12) 0.36231(7) 0.0255(3) Uani 1 1 d .
C3 C 0.13910(17) -0.02933(12) 0.33161(7) 0.0264(3) Uani 1 1 d .
C4 C 0.29436(17) -0.00414(13) 0.36115(7) 0.0258(3) Uani 1 1 d .
C5 C 0.30103(16) 0.08950(12) 0.41009(7) 0.0249(3) Uani 1 1 d .
C6 C -0.12028(18) 0.05735(14) 0.34104(8) 0.0319(3) Uani 1 1 d .
H6A H -0.1547 0.0016 0.3026 0.048 Uiso 1 1 calc R
H6B H -0.1230 0.1401 0.3275 0.048 Uiso 1 1 calc R
H6C H -0.1917 0.0372 0.3792 0.048 Uiso 1 1 calc R
C7 C 0.0870(2) -0.12000(14) 0.27488(7) 0.0339(3) Uani 1 1 d .
H7A H -0.0251 -0.1555 0.2803 0.051 Uiso 1 1 calc R
H7B H 0.1517 -0.1837 0.2761 0.051 Uiso 1 1 calc R
H7C H 0.1005 -0.0800 0.2311 0.051 Uiso 1 1 calc R
C8 C 0.42717(19) -0.07031(14) 0.34259(8) 0.0348(3) Uani 1 1 d .
H8A H 0.4649 -0.0475 0.2971 0.052 Uiso 1 1 calc R
H8B H 0.3882 -0.1574 0.3429 0.052 Uiso 1 1 calc R
H8C H 0.5148 -0.0491 0.3757 0.052 Uiso 1 1 calc R
C9 C 0.44782(17) 0.14554(14) 0.44975(7) 0.0307(3) Uani 1 1 d .
H9A H 0.5374 0.1077 0.4355 0.046 Uiso 1 1 calc R
H9B H 0.4301 0.1334 0.4984 0.046 Uiso 1 1 calc R
H9C H 0.4718 0.2321 0.4412 0.046 Uiso 1 1 calc R
C10 C 0.10388(18) -0.21243(14) 0.51059(8) 0.0277(3) Uani 1 1 d .
C11 C 0.10563(17) 0.36163(12) 0.38991(7) 0.0250(3) Uani 1 1 d .
C12 C 0.01984(19) 0.45524(14) 0.39440(8) 0.0339(3) Uani 1 1 d .
H12 H -0.0515 0.4583 0.4308 0.041 Uiso 1 1 calc R
C13 C 0.0372(2) 0.54450(15) 0.34627(8) 0.0388(4) Uani 1 1 d .
H13 H -0.0215 0.6085 0.3499 0.047 Uiso 1 1 calc R
C14 C 0.1401(2) 0.53971(14) 0.29318(8) 0.0354(4) Uani 1 1 d .
H14 H 0.1522 0.6006 0.2602 0.042 Uiso 1 1 calc R
C15 C 0.22554(19) 0.44680(13) 0.28789(7) 0.0326(3) Uani 1 1 d .
H15 H 0.2962 0.4440 0.2512 0.039 Uiso 1 1 calc R
C16 C 0.20873(18) 0.35758(13) 0.33585(7) 0.0287(3) Uani 1 1 d .
H16 H 0.2675 0.2936 0.3319 0.034 Uiso 1 1 calc R
C17 C 0.21371(16) 0.30547(13) 0.52272(7) 0.0253(3) Uani 1 1 d .
C18 C 0.29691(18) 0.42295(13) 0.52449(7) 0.0293(3) Uani 1 1 d .
H18 H 0.2919 0.4729 0.4866 0.035 Uiso 1 1 calc R
C19 C 0.38744(19) 0.46744(14) 0.58169(8) 0.0346(3) Uani 1 1 d .
H19 H 0.4434 0.5481 0.5829 0.042 Uiso 1 1 calc R
C20 C 0.39666(19) 0.39536(15) 0.63665(8) 0.0347(3) Uani 1 1 d .
H20 H 0.4585 0.4265 0.6757 0.042 Uiso 1 1 calc R
C21 C 0.31565(18) 0.27743(14) 0.63500(7) 0.0310(3) Uani 1 1 d .
H21 H 0.3227 0.2273 0.6726 0.037 Uiso 1 1 calc R
C22 C 0.22473(17) 0.23328(13) 0.57848(7) 0.0281(3) Uani 1 1 d .
H22 H 0.1689 0.1526 0.5776 0.034 Uiso 1 1 calc R
C23 C 0.37598(18) 0.28395(13) 0.00275(7) 0.0297(3) Uani 1 1 d .
C24 C 0.49941(19) 0.21699(13) -0.01365(7) 0.0313(3) Uani 1 1 d .
C25 C 0.4998(2) 0.20383(13) -0.08492(7) 0.0335(3) Uani 1 1 d .
C26 C 0.3767(2) 0.25815(13) -0.11257(7) 0.0332(3) Uani 1 1 d .
C27 C 0.29710(19) 0.30601(13) -0.05965(7) 0.0313(3) Uani 1 1 d .
C28 C 0.6089(2) 0.16769(16) 0.03375(8) 0.0399(4) Uani 1 1 d .
H28A H 0.6739 0.1198 0.0077 0.060 Uiso 1 1 calc R
H28B H 0.5463 0.1165 0.0668 0.060 Uiso 1 1 calc R
H28C H 0.6782 0.2344 0.0578 0.060 Uiso 1 1 calc R
C29 C 0.6108(2) 0.14272(16) -0.12605(8) 0.0469(4) Uani 1 1 d .
H29A H 0.7064 0.1386 -0.0988 0.070 Uiso 1 1 calc R
H29B H 0.6406 0.1887 -0.1669 0.070 Uiso 1 1 calc R
H29C H 0.5579 0.0610 -0.1393 0.070 Uiso 1 1 calc R
C30 C 0.3418(2) 0.26276(15) -0.18768(7) 0.0417(4) Uani 1 1 d .
H30A H 0.2397 0.2894 -0.1945 0.063 Uiso 1 1 calc R
H30B H 0.3368 0.1823 -0.2086 0.063 Uiso 1 1 calc R
H30C H 0.4262 0.3195 -0.2087 0.063 Uiso 1 1 calc R
C31 C 0.1483(2) 0.35964(16) -0.06701(8) 0.0408(4) Uani 1 1 d .
H31A H 0.1743 0.4472 -0.0593 0.061 Uiso 1 1 calc R
H31B H 0.0707 0.3248 -0.0335 0.061 Uiso 1 1 calc R
H31C H 0.1033 0.3418 -0.1129 0.061 Uiso 1 1 calc R
C32 C 0.7347(2) 0.53349(14) -0.08793(8) 0.0319(3) Uani 1 1 d .
C33 C 0.14085(18) 0.20226(13) 0.10167(7) 0.0297(3) Uani 1 1 d .
C34 C 0.01861(19) 0.22649(15) 0.14331(8) 0.0348(3) Uani 1 1 d .
H34 H 0.0233 0.3050 0.1628 0.042 Uiso 1 1 calc R
C35 C -0.1092(2) 0.13711(15) 0.15636(8) 0.0396(4) Uani 1 1 d .
H35 H -0.1919 0.1542 0.1848 0.047 Uiso 1 1 calc R
C36 C -0.1165(2) 0.02302(15) 0.12809(8) 0.0406(4) Uani 1 1 d .
H36 H -0.2051 -0.0381 0.1365 0.049 Uiso 1 1 calc R
C37 C 0.0044(2) -0.00235(15) 0.08776(8) 0.0411(4) Uani 1 1 d .
H37 H -0.0001 -0.0815 0.0692 0.049 Uiso 1 1 calc R
C38 C 0.1327(2) 0.08702(14) 0.07408(8) 0.0358(4) Uani 1 1 d .
H38 H 0.2152 0.0691 0.0457 0.043 Uiso 1 1 calc R
C39 C 0.45074(18) 0.31426(13) 0.15083(7) 0.0280(3) Uani 1 1 d .
C40 C 0.42384(19) 0.22931(14) 0.20185(7) 0.0315(3) Uani 1 1 d .
H40 H 0.3323 0.1678 0.1994 0.038 Uiso 1 1 calc R
C41 C 0.5304(2) 0.23440(15) 0.25616(7) 0.0353(3) Uani 1 1 d .
H41 H 0.5111 0.1763 0.2906 0.042 Uiso 1 1 calc R
C42 C 0.6639(2) 0.32283(15) 0.26049(8) 0.0381(4) Uani 1 1 d .
H42 H 0.7352 0.3268 0.2982 0.046 Uiso 1 1 calc R
C43 C 0.6934(2) 0.40613(15) 0.20936(8) 0.0390(4) Uani 1 1 d .
H43 H 0.7866 0.4661 0.2115 0.047 Uiso 1 1 calc R
C44 C 0.58762(19) 0.40193(14) 0.15535(8) 0.0350(3) Uani 1 1 d .
H44 H 0.6085 0.4597 0.1208 0.042 Uiso 1 1 calc R
Li1 Li 0.1292(3) -0.0674(2) 0.44327(12) 0.0302(5) Uani 1 1 d .
Li2 Li 0.5523(3) 0.3967(2) -0.05844(13) 0.0346(6) Uani 1 1 d .
P1 P 0.08083(4) 0.24444(3) 0.453235(17) 0.02319(9) Uani 1 1 d .
P2 P 0.30602(5) 0.32185(3) 0.083230(18) 0.02701(9) Uani 1 1 d .
H32B H 0.822(2) 0.5263(16) -0.0592(9) 0.041(5) Uiso 1 1 d .
H10B H 0.119(2) -0.2825(16) 0.4820(9) 0.038(5) Uiso 1 1 d .
H10A H 0.182(2) -0.1908(17) 0.5441(10) 0.051(5) Uiso 1 1 d .
H32A H 0.760(2) 0.5125(16) -0.1332(10) 0.044(5) Uiso 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'
Li Li -0.0003 0.0001 '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
C2 C1 C5 107.56(12) . .
C2 C1 P1 121.17(11) . .
C5 C1 P1 129.74(10) . .
C2 C1 Li1 73.48(10) . .
C5 C1 Li1 71.51(10) . .
P1 C1 Li1 131.50(10) . .
C3 C2 C1 107.69(12) . .
C3 C2 C6 125.38(13) . .
C1 C2 C6 126.71(13) . .
C3 C2 Li1 71.66(10) . .
C1 C2 Li1 68.81(10) . .
C6 C2 Li1 129.11(11) . .
C2 C3 C4 108.62(12) . .
C2 C3 C7 126.34(13) . .
C4 C3 C7 125.01(13) . .
C2 C3 Li1 72.20(10) . .
C4 C3 Li1 69.85(10) . .
C7 C3 Li1 125.64(12) . .
C5 C4 C3 108.97(12) . .
C5 C4 C8 126.62(13) . .
C3 C4 C8 124.41(13) . .
C5 C4 Li1 71.55(10) . .
C3 C4 Li1 72.96(10) . .
C8 C4 Li1 120.92(12) . .
C4 C5 C1 107.08(12) . .
C4 C5 C9 124.69(13) . .
C1 C5 C9 128.22(12) . .
C4 C5 Li1 71.39(10) . .
C1 C5 Li1 70.28(10) . .
C9 C5 Li1 124.34(12) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
P1 C10 Li1 113.96(11) 2_556 .
P1 C10 H10B 108.2(10) 2_556 .
Li1 C10 H10B 104.6(10) . .
P1 C10 H10A 110.4(12) 2_556 .
Li1 C10 H10A 105.9(12) . .
H10B C10 H10A 113.8(16) . .
C12 C11 C16 119.05(13) . .
C12 C11 P1 120.23(11) . .
C16 C11 P1 120.71(11) . .
C11 C12 C13 120.70(14) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 119.67(15) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 120.25(14) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.27(14) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 120.06(14) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C18 C17 C22 118.99(13) . .
C18 C17 P1 122.76(11) . .
C22 C17 P1 118.13(11) . .
C17 C18 C19 119.98(14) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.47(14) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 119.96(14) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 119.71(14) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C17 120.89(14) . .
C21 C22 H22 119.6 . .
C17 C22 H22 119.6 . .
C24 C23 C27 108.16(12) . .
C24 C23 P2 129.43(11) . .
C27 C23 P2 122.01(12) . .
C24 C23 Li2 71.55(11) . .
C27 C23 Li2 73.02(11) . .
P2 C23 Li2 126.85(10) . .
C25 C24 C23 106.90(14) . .
C25 C24 C28 124.66(15) . .
C23 C24 C28 128.43(13) . .
C25 C24 Li2 70.76(11) . .
C23 C24 Li2 70.29(11) . .
C28 C24 Li2 124.42(13) . .
C24 C25 C26 108.79(14) . .
C24 C25 C29 126.50(16) . .
C26 C25 C29 124.70(14) . .
C24 C25 Li2 71.91(11) . .
C26 C25 Li2 71.99(11) . .
C29 C25 Li2 122.17(13) . .
C27 C26 C25 109.24(13) . .
C27 C26 C30 126.79(16) . .
C25 C26 C30 123.97(15) . .
C27 C26 Li2 72.90(11) . .
C25 C26 Li2 70.48(11) . .
C30 C26 Li2 122.40(12) . .
C26 C27 C23 106.83(14) . .
C26 C27 C31 125.84(14) . .
C23 C27 C31 127.10(14) . .
C26 C27 Li2 70.47(11) . .
C23 C27 Li2 69.03(11) . .
C31 C27 Li2 129.64(13) . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
P2 C32 Li2 116.01(12) 2_665 .
P2 C32 H32B 110.7(11) 2_665 .
Li2 C32 H32B 104.6(11) . .
P2 C32 H32A 111.0(11) 2_665 .
Li2 C32 H32A 106.0(11) . .
H32B C32 H32A 108.1(16) . .
C38 C33 C34 119.00(14) . .
C38 C33 P2 121.00(12) . .
C34 C33 P2 119.99(11) . .
C35 C34 C33 120.48(15) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C36 C35 C34 119.94(16) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C37 C36 C35 120.09(15) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.37(16) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C33 C38 C37 120.11(16) . .
C33 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C44 C39 C40 118.42(14) . .
C44 C39 P2 119.08(11) . .
C40 C39 P2 122.29(11) . .
C41 C40 C39 120.26(14) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C42 C41 C40 120.62(15) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 119.57(15) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 120.11(15) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C39 120.99(14) . .
C43 C44 H44 119.5 . .
C39 C44 H44 119.5 . .
C10 Li1 C1 156.61(14) . .
C10 Li1 C4 134.99(14) . .
C1 Li1 C4 62.66(8) . .
C10 Li1 C5 142.36(14) . .
C1 Li1 C5 38.21(7) . .
C4 Li1 C5 37.06(6) . .
C10 Li1 C3 141.15(14) . .
C1 Li1 C3 62.06(8) . .
C4 Li1 C3 37.18(6) . .
C5 Li1 C3 62.10(8) . .
C10 Li1 C2 154.93(14) . .
C1 Li1 C2 37.71(6) . .
C4 Li1 C2 61.70(8) . .
C5 Li1 C2 62.71(8) . .
C3 Li1 C2 36.14(6) . .
C32 Li2 C23 162.13(14) . .
C32 Li2 C25 131.60(15) . .
C23 Li2 C25 62.88(9) . .
C32 Li2 C24 144.40(16) . .
C23 Li2 C24 38.16(7) . .
C25 Li2 C24 37.33(7) . .
C32 Li2 C26 135.07(14) . .
C23 Li2 C26 62.47(9) . .
C25 Li2 C26 37.53(7) . .
C24 Li2 C26 62.63(9) . .
C32 Li2 C27 151.72(16) . .
C23 Li2 C27 37.95(7) . .
C25 Li2 C27 62.37(9) . .
C24 Li2 C27 63.20(9) . .
C26 Li2 C27 36.63(7) . .
C32 Li2 Li2 87.14(11) . 2_665
C23 Li2 Li2 77.58(10) . 2_665
C25 Li2 Li2 140.45(15) . 2_665
C24 Li2 Li2 107.75(12) . 2_665
C26 Li2 Li2 123.20(15) . 2_665
C27 Li2 Li2 87.31(12) . 2_665
C10 P1 C1 114.77(7) 2_556 .
C10 P1 C17 104.67(7) 2_556 .
C1 P1 C17 111.19(7) . .
C10 P1 C11 116.04(7) 2_556 .
C1 P1 C11 104.90(6) . .
C17 P1 C11 104.94(6) . .
C32 P2 C23 112.95(7) 2_665 .
C32 P2 C39 105.77(7) 2_665 .
C23 P2 C39 111.96(7) . .
C32 P2 C33 115.67(8) 2_665 .
C23 P2 C33 106.01(7) . .
C39 P2 C33 104.26(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.4391(19) .
C1 C5 1.441(2) .
C1 P1 1.7617(14) .
C1 Li1 2.194(3) .
C2 C3 1.397(2) .
C2 C6 1.507(2) .
C2 Li1 2.255(3) .
C3 C4 1.421(2) .
C3 C7 1.5034(19) .
C3 Li1 2.248(3) .
C4 C5 1.4041(19) .
C4 C8 1.507(2) .
C4 Li1 2.208(3) .
C5 C9 1.502(2) .
C5 Li1 2.210(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 P1 1.7237(15) 2_556
C10 Li1 2.112(3) .
C10 H10B 0.986(18) .
C10 H10A 0.93(2) .
C11 C12 1.388(2) .
C11 C16 1.3947(19) .
C11 P1 1.8251(14) .
C12 C13 1.389(2) .
C12 H12 0.9500 .
C13 C14 1.380(2) .
C13 H13 0.9500 .
C14 C15 1.380(2) .
C14 H14 0.9500 .
C15 C16 1.386(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.388(2) .
C17 C22 1.394(2) .
C17 P1 1.8091(14) .
C18 C19 1.390(2) .
C18 H18 0.9500 .
C19 C20 1.378(2) .
C19 H19 0.9500 .
C20 C21 1.386(2) .
C20 H20 0.9500 .
C21 C22 1.380(2) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.436(2) .
C23 C27 1.441(2) .
C23 P2 1.7684(14) .
C23 Li2 2.188(3) .
C24 C25 1.406(2) .
C24 C28 1.496(2) .
C24 Li2 2.205(3) .
C25 C26 1.415(2) .
C25 C29 1.500(2) .
C25 Li2 2.190(3) .
C26 C27 1.399(2) .
C26 C30 1.508(2) .
C26 Li2 2.209(3) .
C27 C31 1.507(2) .
C27 Li2 2.241(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 P2 1.7258(16) 2_665
C32 Li2 2.090(3) .
C32 H32B 0.945(19) .
C32 H32A 0.954(19) .
C33 C38 1.385(2) .
C33 C34 1.396(2) .
C33 P2 1.8202(15) .
C34 C35 1.381(2) .
C34 H34 0.9500 .
C35 C36 1.379(2) .
C35 H35 0.9500 .
C36 C37 1.375(3) .
C36 H36 0.9500 .
C37 C38 1.388(2) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.393(2) .
C39 C40 1.398(2) .
C39 P2 1.8185(15) .
C40 C41 1.389(2) .
C40 H40 0.9500 .
C41 C42 1.378(2) .
C41 H41 0.9500 .
C42 C43 1.388(2) .
C42 H42 0.9500 .
C43 C44 1.381(2) .
C43 H43 0.9500 .
C44 H44 0.9500 .
Li2 Li2 3.467(5) 2_665
P1 C10 1.7237(15) 2_556
P2 C32 1.7258(16) 2_665
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
C5 C1 C2 C3 2.39(15) . .
P1 C1 C2 C3 169.63(10) . .
Li1 C1 C2 C3 -61.45(12) . .
C5 C1 C2 C6 -172.46(13) . .
P1 C1 C2 C6 -5.22(19) . .
Li1 C1 C2 C6 123.70(15) . .
C5 C1 C2 Li1 63.84(11) . .
P1 C1 C2 Li1 -128.92(12) . .
C1 C2 C3 C4 -1.03(15) . .
C6 C2 C3 C4 173.90(13) . .
Li1 C2 C3 C4 -60.67(12) . .
C1 C2 C3 C7 -178.80(13) . .
C6 C2 C3 C7 -3.9(2) . .
Li1 C2 C3 C7 121.57(16) . .
C1 C2 C3 Li1 59.64(11) . .
C6 C2 C3 Li1 -125.43(15) . .
C2 C3 C4 C5 -0.76(16) . .
C7 C3 C4 C5 177.04(13) . .
Li1 C3 C4 C5 -62.91(12) . .
C2 C3 C4 C8 178.35(13) . .
C7 C3 C4 C8 -3.9(2) . .
Li1 C3 C4 C8 116.20(15) . .
C2 C3 C4 Li1 62.15(12) . .
C7 C3 C4 Li1 -120.05(15) . .
C3 C4 C5 C1 2.23(15) . .
C8 C4 C5 C1 -176.85(13) . .
Li1 C4 C5 C1 -61.58(11) . .
C3 C4 C5 C9 -176.79(13) . .
C8 C4 C5 C9 4.1(2) . .
Li1 C4 C5 C9 119.40(15) . .
C3 C4 C5 Li1 63.81(12) . .
C8 C4 C5 Li1 -115.27(16) . .
C2 C1 C5 C4 -2.84(15) . .
P1 C1 C5 C4 -168.61(11) . .
Li1 C1 C5 C4 62.30(11) . .
C2 C1 C5 C9 176.14(13) . .
P1 C1 C5 C9 10.4(2) . .
Li1 C1 C5 C9 -118.72(16) . .
C2 C1 C5 Li1 -65.14(11) . .
P1 C1 C5 Li1 129.09(14) . .
C16 C11 C12 C13 -0.6(2) . .
P1 C11 C12 C13 -179.64(12) . .
C11 C12 C13 C14 0.4(3) . .
C12 C13 C14 C15 0.0(2) . .
C13 C14 C15 C16 0.0(2) . .
C14 C15 C16 C11 -0.2(2) . .
C12 C11 C16 C15 0.6(2) . .
P1 C11 C16 C15 179.57(11) . .
C22 C17 C18 C19 -1.0(2) . .
P1 C17 C18 C19 174.95(12) . .
C17 C18 C19 C20 0.6(2) . .
C18 C19 C20 C21 0.2(2) . .
C19 C20 C21 C22 -0.7(2) . .
C20 C21 C22 C17 0.3(2) . .
C18 C17 C22 C21 0.5(2) . .
P1 C17 C22 C21 -175.61(11) . .
C27 C23 C24 C25 2.65(16) . .
P2 C23 C24 C25 175.36(12) . .
Li2 C23 C24 C25 -61.66(12) . .
C27 C23 C24 C28 -176.85(15) . .
P2 C23 C24 C28 -4.1(2) . .
Li2 C23 C24 C28 118.84(18) . .
C27 C23 C24 Li2 64.31(12) . .
P2 C23 C24 Li2 -122.98(14) . .
C23 C24 C25 C26 -1.60(16) . .
C28 C24 C25 C26 177.93(14) . .
Li2 C24 C25 C26 -62.95(13) . .
C23 C24 C25 C29 178.42(15) . .
C28 C24 C25 C29 -2.1(3) . .
Li2 C24 C25 C29 117.07(18) . .
C23 C24 C25 Li2 61.35(13) . .
C28 C24 C25 Li2 -119.12(17) . .
C24 C25 C26 C27 -0.08(17) . .
C29 C25 C26 C27 179.90(14) . .
Li2 C25 C26 C27 -62.98(12) . .
C24 C25 C26 C30 179.43(13) . .
C29 C25 C26 C30 -0.6(2) . .
Li2 C25 C26 C30 116.53(16) . .
C24 C25 C26 Li2 62.90(12) . .
C29 C25 C26 Li2 -117.12(17) . .
C25 C26 C27 C23 1.72(17) . .
C30 C26 C27 C23 -177.77(14) . .
Li2 C26 C27 C23 -59.74(12) . .
C25 C26 C27 C31 -173.17(14) . .
C30 C26 C27 C31 7.3(2) . .
Li2 C26 C27 C31 125.37(16) . .
C25 C26 C27 Li2 61.46(13) . .
C30 C26 C27 Li2 -118.03(17) . .
C24 C23 C27 C26 -2.70(16) . .
P2 C23 C27 C26 -176.07(10) . .
Li2 C23 C27 C26 60.66(12) . .
C24 C23 C27 C31 172.11(14) . .
P2 C23 C27 C31 -1.3(2) . .
Li2 C23 C27 C31 -124.53(17) . .
C24 C23 C27 Li2 -63.36(12) . .
P2 C23 C27 Li2 123.27(13) . .
C38 C33 C34 C35 -0.5(2) . .
P2 C33 C34 C35 178.49(12) . .
C33 C34 C35 C36 -0.1(2) . .
C34 C35 C36 C37 1.0(3) . .
C35 C36 C37 C38 -1.3(3) . .
C34 C33 C38 C37 0.2(2) . .
P2 C33 C38 C37 -178.82(12) . .
C36 C37 C38 C33 0.7(3) . .
C44 C39 C40 C41 1.1(2) . .
P2 C39 C40 C41 -173.57(11) . .
C39 C40 C41 C42 -0.1(2) . .
C40 C41 C42 C43 -1.2(2) . .
C41 C42 C43 C44 1.5(3) . .
C42 C43 C44 C39 -0.4(3) . .
C40 C39 C44 C43 -0.9(2) . .
P2 C39 C44 C43 174.01(13) . .
P1 C10 Li1 C1 66.2(4) 2_556 .
P1 C10 Li1 C4 -161.28(15) 2_556 .
P1 C10 Li1 C5 142.17(19) 2_556 .
P1 C10 Li1 C3 -105.0(2) 2_556 .
P1 C10 Li1 C2 -37.6(4) 2_556 .
C2 C1 Li1 C10 -137.7(4) . .
C5 C1 Li1 C10 106.7(4) . .
P1 C1 Li1 C10 -20.4(4) . .
C2 C1 Li1 C4 78.24(9) . .
C5 C1 Li1 C4 -37.30(8) . .
P1 C1 Li1 C4 -164.48(12) . .
C2 C1 Li1 C5 115.54(12) . .
P1 C1 Li1 C5 -127.18(15) . .
C2 C1 Li1 C3 36.06(8) . .
C5 C1 Li1 C3 -79.48(9) . .
P1 C1 Li1 C3 153.34(12) . .
C5 C1 Li1 C2 -115.54(12) . .
P1 C1 Li1 C2 117.28(15) . .
C5 C4 Li1 C10 -122.3(2) . .
C3 C4 Li1 C10 120.3(2) . .
C8 C4 Li1 C10 -0.1(3) . .
C5 C4 Li1 C1 38.45(9) . .
C3 C4 Li1 C1 -78.98(10) . .
C8 C4 Li1 C1 160.66(13) . .
C3 C4 Li1 C5 -117.43(13) . .
C8 C4 Li1 C5 122.21(16) . .
C5 C4 Li1 C3 117.43(13) . .
C8 C4 Li1 C3 -120.36(15) . .
C5 C4 Li1 C2 81.31(10) . .
C3 C4 Li1 C2 -36.12(8) . .
C8 C4 Li1 C2 -156.48(13) . .
C4 C5 Li1 C10 101.8(2) . .
C1 C5 Li1 C10 -141.5(2) . .
C9 C5 Li1 C10 -18.0(3) . .
C4 C5 Li1 C1 -116.74(12) . .
C9 C5 Li1 C1 123.44(15) . .
C1 C5 Li1 C4 116.74(12) . .
C9 C5 Li1 C4 -119.82(16) . .
C4 C5 Li1 C3 -37.37(9) . .
C1 C5 Li1 C3 79.37(9) . .
C9 C5 Li1 C3 -157.19(14) . .
C4 C5 Li1 C2 -78.34(10) . .
C1 C5 Li1 C2 38.39(8) . .
C9 C5 Li1 C2 161.84(13) . .
C2 C3 Li1 C10 138.4(2) . .
C4 C3 Li1 C10 -103.2(2) . .
C7 C3 Li1 C10 16.1(3) . .
C2 C3 Li1 C1 -37.62(8) . .
C4 C3 Li1 C1 80.73(10) . .
C7 C3 Li1 C1 -160.01(14) . .
C2 C3 Li1 C4 -118.35(12) . .
C7 C3 Li1 C4 119.26(17) . .
C2 C3 Li1 C5 -81.10(10) . .
C4 C3 Li1 C5 37.25(8) . .
C7 C3 Li1 C5 156.51(14) . .
C4 C3 Li1 C2 118.35(12) . .
C7 C3 Li1 C2 -122.38(17) . .
C3 C2 Li1 C10 -100.9(3) . .
C1 C2 Li1 C10 140.9(3) . .
C6 C2 Li1 C10 20.2(4) . .
C3 C2 Li1 C1 118.16(12) . .
C6 C2 Li1 C1 -120.73(17) . .
C3 C2 Li1 C4 37.16(8) . .
C1 C2 Li1 C4 -81.00(10) . .
C6 C2 Li1 C4 158.27(14) . .
C3 C2 Li1 C5 79.26(10) . .
C1 C2 Li1 C5 -38.90(8) . .
C6 C2 Li1 C5 -159.63(14) . .
C1 C2 Li1 C3 -118.16(12) . .
C6 C2 Li1 C3 121.11(16) . .
P2 C32 Li2 C23 -64.2(6) 2_665 .
P2 C32 Li2 C25 155.73(15) 2_665 .
P2 C32 Li2 C24 -150.2(2) 2_665 .
P2 C32 Li2 C26 103.4(2) 2_665 .
P2 C32 Li2 C27 45.8(3) 2_665 .
P2 C32 Li2 Li2 -33.14(14) 2_665 2_665
C24 C23 Li2 C32 -109.9(5) . .
C27 C23 Li2 C32 133.6(5) . .
P2 C23 Li2 C32 16.0(6) . .
C24 C23 Li2 C25 37.42(9) . .
C27 C23 Li2 C25 -79.02(10) . .
P2 C23 Li2 C25 163.35(13) . .
C27 C23 Li2 C24 -116.45(13) . .
P2 C23 Li2 C24 125.93(15) . .
C24 C23 Li2 C26 79.88(10) . .
C27 C23 Li2 C26 -36.56(9) . .
P2 C23 Li2 C26 -154.19(13) . .
C24 C23 Li2 C27 116.45(13) . .
P2 C23 Li2 C27 -117.63(15) . .
C24 C23 Li2 Li2 -141.78(13) . 2_665
C27 C23 Li2 Li2 101.78(12) . 2_665
P2 C23 Li2 Li2 -15.85(16) . 2_665
C24 C25 Li2 C32 129.0(2) . .
C26 C25 Li2 C32 -113.5(2) . .
C29 C25 Li2 C32 6.7(3) . .
C24 C25 Li2 C23 -38.25(10) . .
C26 C25 Li2 C23 79.30(11) . .
C29 C25 Li2 C23 -160.52(15) . .
C26 C25 Li2 C24 117.55(14) . .
C29 C25 Li2 C24 -122.27(18) . .
C24 C25 Li2 C26 -117.55(14) . .
C29 C25 Li2 C26 120.18(17) . .
C24 C25 Li2 C27 -81.21(11) . .
C26 C25 Li2 C27 36.35(9) . .
C29 C25 Li2 C27 156.53(15) . .
C24 C25 Li2 Li2 -37.0(2) . 2_665
C26 C25 Li2 Li2 80.5(3) . 2_665
C29 C25 Li2 Li2 -159.3(2) . 2_665
C25 C24 Li2 C32 -92.8(2) . .
C23 C24 Li2 C32 150.3(2) . .
C28 C24 Li2 C32 26.6(3) . .
C25 C24 Li2 C23 116.88(14) . .
C28 C24 Li2 C23 -123.71(16) . .
C23 C24 Li2 C25 -116.88(14) . .
C28 C24 Li2 C25 119.41(17) . .
C25 C24 Li2 C26 37.46(10) . .
C23 C24 Li2 C26 -79.42(11) . .
C28 C24 Li2 C26 156.87(14) . .
C25 C24 Li2 C27 78.79(11) . .
C23 C24 Li2 C27 -38.09(9) . .
C28 C24 Li2 C27 -161.80(14) . .
C25 C24 Li2 Li2 156.26(17) . 2_665
C23 C24 Li2 Li2 39.38(13) . 2_665
C28 C24 Li2 Li2 -84.33(19) . 2_665
C27 C26 Li2 C32 -137.9(2) . .
C25 C26 Li2 C32 103.8(2) . .
C30 C26 Li2 C32 -14.7(3) . .
C27 C26 Li2 C23 37.88(9) . .
C25 C26 Li2 C23 -80.48(10) . .
C30 C26 Li2 C23 161.03(17) . .
C27 C26 Li2 C25 118.36(13) . .
C30 C26 Li2 C25 -118.49(18) . .
C27 C26 Li2 C24 81.10(10) . .
C25 C26 Li2 C24 -37.26(9) . .
C30 C26 Li2 C24 -155.75(16) . .
C25 C26 Li2 C27 -118.36(13) . .
C30 C26 Li2 C27 123.15(19) . .
C27 C26 Li2 Li2 -13.00(16) . 2_665
C25 C26 Li2 Li2 -131.36(18) . 2_665
C30 C26 Li2 Li2 110.15(19) . 2_665
C26 C27 Li2 C32 90.3(3) . .
C23 C27 Li2 C32 -152.0(3) . .
C31 C27 Li2 C32 -30.6(4) . .
C26 C27 Li2 C23 -117.71(14) . .
C31 C27 Li2 C23 121.43(18) . .
C26 C27 Li2 C25 -37.24(9) . .
C23 C27 Li2 C25 80.47(10) . .
C31 C27 Li2 C25 -158.10(15) . .
C26 C27 Li2 C24 -79.41(11) . .
C23 C27 Li2 C24 38.30(9) . .
C31 C27 Li2 C24 159.73(15) . .
C23 C27 Li2 C26 117.71(14) . .
C31 C27 Li2 C26 -120.86(18) . .
C26 C27 Li2 Li2 169.14(14) . 2_665
C23 C27 Li2 Li2 -73.16(11) . 2_665
C31 C27 Li2 Li2 48.28(18) . 2_665
C2 C1 P1 C10 53.08(13) . 2_556
C5 C1 P1 C10 -142.82(13) . 2_556
Li1 C1 P1 C10 -42.16(15) . 2_556
C2 C1 P1 C17 171.63(11) . .
C5 C1 P1 C17 -24.27(15) . .
Li1 C1 P1 C17 76.39(14) . .
C2 C1 P1 C11 -75.47(12) . .
C5 C1 P1 C11 88.64(13) . .
Li1 C1 P1 C11 -170.71(13) . .
C18 C17 P1 C10 -116.42(13) . 2_556
C22 C17 P1 C10 59.54(13) . 2_556
C18 C17 P1 C1 119.12(12) . .
C22 C17 P1 C1 -64.92(13) . .
C18 C17 P1 C11 6.23(14) . .
C22 C17 P1 C11 -177.81(11) . .
C12 C11 P1 C10 30.23(15) . 2_556
C16 C11 P1 C10 -148.75(12) . 2_556
C12 C11 P1 C1 158.01(12) . .
C16 C11 P1 C1 -20.97(13) . .
C12 C11 P1 C17 -84.73(13) . .
C16 C11 P1 C17 96.29(12) . .
C24 C23 P2 C32 139.87(14) . 2_665
C27 C23 P2 C32 -48.31(15) . 2_665
Li2 C23 P2 C32 43.87(16) . 2_665
C24 C23 P2 C39 20.59(16) . .
C27 C23 P2 C39 -167.58(11) . .
Li2 C23 P2 C39 -75.40(14) . .
C24 C23 P2 C33 -92.48(15) . .
C27 C23 P2 C33 79.34(13) . .
Li2 C23 P2 C33 171.52(13) . .
C44 C39 P2 C32 -51.84(14) . 2_665
C40 C39 P2 C32 122.83(13) . 2_665
C44 C39 P2 C23 71.58(14) . .
C40 C39 P2 C23 -113.75(13) . .
C44 C39 P2 C33 -174.27(12) . .
C40 C39 P2 C33 0.40(14) . .
C38 C33 P2 C32 153.05(13) . 2_665
C34 C33 P2 C32 -25.92(15) . 2_665
C38 C33 P2 C23 27.05(15) . .
C34 C33 P2 C23 -151.92(12) . .
C38 C33 P2 C39 -91.27(13) . .
C34 C33 P2 C39 89.76(13) . .
