data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Lerner, Hans-Wolfram'
_publ_contact_author_email       Lerner@chemie.uni-frankfurt.de

_publ_section_title              
;
Solvent-free Mesityllithium: Solid-State Structure
and its Reactivity towards White Phosphorus
;
_publ_author_name                H.-W.Lerner

# Attachment '- deposit.cif'

#==============================================================================
data_2
_database_code_depnum_ccdc_archive 'CCDC 768408'
#TrackingRef '- deposit.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Sn'
_chemical_formula_sum            'C12 H20 Sn'
_chemical_formula_weight         282.97

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3483(16)
_cell_length_b                   8.4221(17)
_cell_length_c                   10.901(3)
_cell_angle_alpha                76.145(19)
_cell_angle_beta                 75.504(19)
_cell_angle_gamma                86.082(17)
_cell_volume                     634.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5902
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;
The crystallographic figures of merit for 4 and 8 are higher than
usual because both samples crystallized in very thin plates and these
plates diffracted only weakly.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8002
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         25.65
_reflns_number_total             2369
_reflns_number_gt                1713
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
The crystallographic figures of merit for 4 and 8 are higher than
usual because both samples crystallized in very thin plates and these
plates diffracted only weakly.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1892P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2369
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1166
_refine_ls_wR_factor_ref         0.3017
_refine_ls_wR_factor_gt          0.2870
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.68250(14) 0.80925(10) 0.77860(11) 0.0537(5) Uani 1 1 d . . .
C1 C 0.721(2) 0.8092(18) 0.5761(13) 0.049(3) Uani 1 1 d . . .
C2 C 0.728(2) 0.6544(17) 0.5442(19) 0.063(4) Uani 1 1 d . . .
C3 C 0.762(3) 0.644(2) 0.416(2) 0.069(5) Uani 1 1 d . . .
H3 H 0.7645 0.5395 0.3972 0.083 Uiso 1 1 calc R . .
C4 C 0.794(2) 0.784(2) 0.311(2) 0.068(4) Uani 1 1 d . . .
C5 C 0.784(2) 0.934(2) 0.346(2) 0.067(5) Uani 1 1 d . . .
H5 H 0.8009 1.0315 0.2789 0.081 Uiso 1 1 calc R . .
C6 C 0.751(2) 0.9484(15) 0.4739(16) 0.053(4) Uani 1 1 d . . .
C7 C 0.697(3) 0.4952(16) 0.649(2) 0.078(5) Uani 1 1 d . . .
H7A H 0.5901 0.5085 0.7202 0.118 Uiso 1 1 calc R . .
H7B H 0.8101 0.4677 0.6819 0.118 Uiso 1 1 calc R . .
H7C H 0.6708 0.4071 0.6110 0.118 Uiso 1 1 calc R . .
C8 C 0.828(3) 0.771(3) 0.177(2) 0.080(5) Uani 1 1 d . . .
H8A H 0.7931 0.8737 0.1240 0.119 Uiso 1 1 calc R . .
H8B H 0.7527 0.6817 0.1725 0.119 Uiso 1 1 calc R . .
H8C H 0.9618 0.7476 0.1446 0.119 Uiso 1 1 calc R . .
C9 C 0.746(2) 1.1160(17) 0.4983(19) 0.062(4) Uani 1 1 d . . .
H9A H 0.7610 1.1975 0.4156 0.093 Uiso 1 1 calc R . .
H9B H 0.8490 1.1264 0.5383 0.093 Uiso 1 1 calc R . .
H9C H 0.6258 1.1340 0.5570 0.093 Uiso 1 1 calc R . .
C10 C 0.688(2) 1.042(2) 0.827(2) 0.069(5) Uani 1 1 d . . .
H10A H 0.6692 1.0250 0.9215 0.104 Uiso 1 1 calc R . .
H10B H 0.5872 1.1121 0.7989 0.104 Uiso 1 1 calc R . .
H10C H 0.8095 1.0936 0.7830 0.104 Uiso 1 1 calc R . .
C11 C 0.414(2) 0.700(2) 0.887(2) 0.072(5) Uani 1 1 d . . .
H11A H 0.3952 0.6994 0.9792 0.107 Uiso 1 1 calc R . .
H11B H 0.4115 0.5876 0.8770 0.107 Uiso 1 1 calc R . .
H11C H 0.3126 0.7639 0.8533 0.107 Uiso 1 1 calc R . .
C12 C 0.905(2) 0.6676(19) 0.8522(18) 0.062(4) Uani 1 1 d . . .
H12A H 0.8870 0.6674 0.9443 0.093 Uiso 1 1 calc R . .
H12B H 1.0263 0.7161 0.8028 0.093 Uiso 1 1 calc R . .
H12C H 0.9011 0.5551 0.8428 0.093 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0469(7) 0.0310(5) 0.0826(8) -0.0107(4) -0.0171(5) 0.0011(4)
C1 0.058(8) 0.048(7) 0.040(7) -0.012(5) -0.008(6) -0.003(6)
C2 0.065(10) 0.029(7) 0.099(12) -0.013(7) -0.034(9) 0.007(6)
C3 0.077(12) 0.044(8) 0.098(13) -0.034(8) -0.029(9) 0.011(8)
C4 0.050(9) 0.047(8) 0.105(13) -0.024(8) -0.016(8) 0.011(7)
C5 0.044(8) 0.047(8) 0.102(13) -0.017(8) -0.004(8) 0.007(6)
C6 0.047(8) 0.026(6) 0.084(10) -0.006(6) -0.017(7) 0.003(5)
C7 0.092(13) 0.017(6) 0.118(15) -0.007(7) -0.017(11) 0.000(7)
C8 0.070(12) 0.071(12) 0.106(15) -0.040(11) -0.021(10) 0.013(9)
C9 0.063(10) 0.032(7) 0.096(12) -0.015(7) -0.030(8) 0.006(6)
C10 0.047(9) 0.050(8) 0.112(14) -0.020(8) -0.019(9) -0.003(7)
C11 0.030(7) 0.058(9) 0.112(14) 0.000(9) -0.008(8) 0.000(6)
C12 0.049(8) 0.043(7) 0.090(11) -0.004(7) -0.023(8) 0.007(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C10 2.151(17) . ?
Sn1 C1 2.154(13) . ?
Sn1 C12 2.158(15) . ?
Sn1 C11 2.169(15) . ?
C1 C6 1.40(2) . ?
C1 C2 1.42(2) . ?
C2 C3 1.38(3) . ?
C2 C7 1.53(2) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 C8 1.45(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.495(19) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Sn1 C1 117.5(7) . . ?
C10 Sn1 C12 104.8(7) . . ?
C1 Sn1 C12 109.4(7) . . ?
C10 Sn1 C11 106.6(7) . . ?
C1 Sn1 C11 109.0(7) . . ?
C12 Sn1 C11 109.3(6) . . ?
C6 C1 C2 117.8(13) . . ?
C6 C1 Sn1 125.0(11) . . ?
C2 C1 Sn1 117.1(11) . . ?
C3 C2 C1 120.4(14) . . ?
C3 C2 C7 117.7(14) . . ?
C1 C2 C7 121.9(16) . . ?
C2 C3 C4 122.5(14) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 115.8(17) . . ?
C5 C4 C8 122.6(18) . . ?
C3 C4 C8 121.6(16) . . ?
C6 C5 C4 123.0(17) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.5(13) . . ?
C5 C6 C9 118.0(14) . . ?
C1 C6 C9 121.5(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sn1 C12 H12A 109.5 . . ?
Sn1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Sn1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Sn1 C1 C6 0.6(16) . . . . ?
C12 Sn1 C1 C6 -118.6(14) . . . . ?
C11 Sn1 C1 C6 121.9(14) . . . . ?
C10 Sn1 C1 C2 176.5(12) . . . . ?
C12 Sn1 C1 C2 57.2(14) . . . . ?
C11 Sn1 C1 C2 -62.3(14) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
Sn1 C1 C2 C3 -176.5(13) . . . . ?
C6 C1 C2 C7 -179.9(16) . . . . ?
Sn1 C1 C2 C7 4(2) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C7 C2 C3 C4 -179.6(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 C8 -179.5(18) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C8 C4 C5 C6 179.7(16) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C4 C5 C6 C9 179.0(15) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
Sn1 C1 C6 C5 176.4(12) . . . . ?
C2 C1 C6 C9 -179.8(15) . . . . ?
Sn1 C1 C6 C9 -4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.003
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.310

data_8
_database_code_depnum_ccdc_archive 'CCDC 768409'
#TrackingRef '- deposit.cif'

# start Validation Reply Form
_vrf_RINTA01_wa1012              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was weakly diffracting.
;
_vrf_PLAT020_wa1012              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.42
RESPONSE: The crystal was weakly diffracting.
;
_vrf_PLAT026_wa1012              
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 18 Perc.
RESPONSE: The crystal was weakly diffracting.
;
_vrf_PLAT220_wa1012              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.65 Ratio
RESPONSE: These atoms show signs of disorder, but no model could be found.
;
_vrf_PLAT222_wa1012              
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.40 Ratio
RESPONSE: These atoms show signs of disorder, but no model could be found.
;
_vrf_PLAT601_wa1012              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 271.00 A**3
RESPONSE: No peak higher than 1e/A3 was found in the difference map. Thus
no solvent could be modelled.
;
_vrf_PLAT234_wa1012              
;
PROBLEM: Large Hirshfeld Difference C34 -- C35 .. 0.38 Ang.
RESPONSE: The quality of the data is not very good, because the crystal
was just weakly diffracting.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H114 Li6 O6 P8'
_chemical_formula_weight         1437.09

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.261(6)
_cell_length_b                   15.843(3)
_cell_length_c                   21.951(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.096(18)
_cell_angle_gamma                90.00
_cell_volume                     9018(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3291
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      23.6

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;
The crystallographic figures of merit for 4 and 8 are higher than
usual because both samples crystallized in very thin plates and these
plates diffracted only weakly.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31782
_diffrn_reflns_av_R_equivalents  0.4168
_diffrn_reflns_av_sigmaI/netI    0.4788
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7927
_reflns_number_gt                1431
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
The crystallographic figures of merit for 4 and 8 are higher than
usual because both samples crystallized in very thin plates and these
plates diffracted only weakly.

SQUEEZE was not used. No peak higher than 1e/A3 was found in the difference
map.
Thus no solvent could be modelled.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7927
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3505
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.3158
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_restrained_S_all      0.807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.31063(15) 0.2153(2) 0.41548(18) 0.0597(10) Uani 1 1 d . . .
P2 P 0.26083(14) 0.3275(2) 0.39562(18) 0.0580(10) Uani 1 1 d . . .
P3 P 0.28083(15) 0.4086(2) 0.47845(18) 0.0606(11) Uani 1 1 d . . .
P4 P 0.31835(15) 0.2192(2) 0.60117(18) 0.0637(11) Uani 1 1 d . . .
Li1 Li 0.3147(11) 0.1163(13) 0.5115(10) 0.073(8) Uani 1 1 d . . .
Li2 Li 0.2752(8) 0.3678(12) 0.5942(10) 0.054(6) Uani 1 1 d . . .
Li3 Li 0.3515(7) 0.3013(14) 0.5114(11) 0.063(7) Uani 1 1 d . B .
O1 O 0.3751(4) 0.0427(5) 0.5060(5) 0.073(3) Uani 1 1 d . . .
C2 C 0.3844(7) -0.0129(9) 0.4566(7) 0.087(5) Uani 1 1 d . . .
H2A H 0.3998 0.0182 0.4249 0.105 Uiso 1 1 calc R . .
H2B H 0.3520 -0.0402 0.4369 0.105 Uiso 1 1 calc R . .
C3 C 0.4217(10) -0.0773(13) 0.4891(12) 0.169(11) Uani 1 1 d . . .
H3A H 0.4503 -0.0872 0.4654 0.203 Uiso 1 1 calc R . .
H3B H 0.4039 -0.1316 0.4933 0.203 Uiso 1 1 calc R . .
C4 C 0.4423(10) -0.0409(14) 0.5523(11) 0.160(10) Uani 1 1 d . . .
H4A H 0.4330 -0.0779 0.5852 0.192 Uiso 1 1 calc R . .
H4B H 0.4803 -0.0358 0.5578 0.192 Uiso 1 1 calc R . .
C5 C 0.4198(7) 0.0385(10) 0.5551(8) 0.103(6) Uani 1 1 d . . .
H5A H 0.4449 0.0832 0.5492 0.124 Uiso 1 1 calc R . .
H5B H 0.4089 0.0469 0.5958 0.124 Uiso 1 1 calc R . .
O11 O 0.2807(4) 0.4695(5) 0.6427(5) 0.089(4) Uani 1 1 d . A .
C12 C 0.3238(8) 0.5235(10) 0.6499(8) 0.105(6) Uani 1 1 d . . .
H12A H 0.3342 0.5375 0.6096 0.126 Uiso 0.30(5) 1 calc PR A 1
H12B H 0.3535 0.4983 0.6772 0.126 Uiso 0.30(5) 1 calc PR A 1
H12C H 0.3208 0.5681 0.6179 0.126 Uiso 0.70(5) 1 calc PR A 2
H12D H 0.3566 0.4924 0.6508 0.126 Uiso 0.70(5) 1 calc PR A 2
C13 C 0.302(2) 0.604(4) 0.681(3) 0.08(2) Uiso 0.30(5) 1 d P A 1
H13A H 0.3290 0.6273 0.7133 0.098 Uiso 0.30(5) 1 calc PR A 1
H13B H 0.2922 0.6484 0.6493 0.098 Uiso 0.30(5) 1 calc PR A 1
C14 C 0.258(2) 0.575(4) 0.706(3) 0.068(19) Uiso 0.30(5) 1 d P A 1
H14A H 0.2675 0.5669 0.7515 0.082 Uiso 0.30(5) 1 calc PR A 1
H14B H 0.2299 0.6166 0.6985 0.082 Uiso 0.30(5) 1 calc PR A 1
C13' C 0.3172(17) 0.558(3) 0.714(2) 0.172(19) Uiso 0.70(5) 1 d P A 2
H13C H 0.3455 0.5368 0.7456 0.207 Uiso 0.70(5) 1 calc PR A 2
H13D H 0.3199 0.6208 0.7138 0.207 Uiso 0.70(5) 1 calc PR A 2
C14' C 0.2690(15) 0.535(3) 0.7311(18) 0.136(14) Uiso 0.70(5) 1 d P A 2
H14C H 0.2737 0.4938 0.7654 0.163 Uiso 0.70(5) 1 calc PR A 2
H14D H 0.2504 0.5850 0.7434 0.163 Uiso 0.70(5) 1 calc PR A 2
C15 C 0.2432(8) 0.4996(12) 0.6783(9) 0.116(7) Uani 1 1 d . . .
H15A H 0.2097 0.5071 0.6510 0.139 Uiso 0.30(5) 1 calc PR A 1
H15B H 0.2384 0.4572 0.7101 0.139 Uiso 0.30(5) 1 calc PR A 1
H15C H 0.2206 0.5421 0.6545 0.139 Uiso 0.70(5) 1 calc PR A 2
H15D H 0.2214 0.4523 0.6886 0.139 Uiso 0.70(5) 1 calc PR A 2
O21 O 0.4223(4) 0.3356(5) 0.5422(5) 0.084(3) Uani 1 1 d . . .
C22 C 0.4644(6) 0.2795(10) 0.5742(9) 0.104(6) Uani 1 1 d . B .
H22A H 0.4812 0.2475 0.5441 0.124 Uiso 0.69(3) 1 calc PR B 1
H22B H 0.4511 0.2394 0.6024 0.124 Uiso 0.69(3) 1 calc PR B 1
H22C H 0.4664 0.2268 0.5504 0.124 Uiso 0.31(3) 1 calc PR B 2
H22D H 0.4579 0.2647 0.6160 0.124 Uiso 0.31(3) 1 calc PR B 2
C23 C 0.5033(11) 0.3464(16) 0.6115(15) 0.097(9) Uiso 0.69(3) 1 d P B 1
H23A H 0.4969 0.3532 0.6544 0.116 Uiso 0.69(3) 1 calc PR B 1
H23B H 0.5397 0.3300 0.6118 0.116 Uiso 0.69(3) 1 calc PR B 1
C24 C 0.4897(12) 0.4248(17) 0.5742(14) 0.098(10) Uiso 0.69(3) 1 d P B 1
H24A H 0.4963 0.4751 0.6011 0.118 Uiso 0.69(3) 1 calc PR B 1
H24B H 0.5114 0.4290 0.5414 0.118 Uiso 0.69(3) 1 calc PR B 1
C25 C 0.4390(8) 0.4224(11) 0.5486(12) 0.060(7) Uiso 0.69(3) 1 d P B 1
H25A H 0.4342 0.4499 0.5076 0.072 Uiso 0.69(3) 1 calc PR B 1
H25B H 0.4181 0.4532 0.5751 0.072 Uiso 0.69(3) 1 calc PR B 1
C23' C 0.5150(18) 0.330(3) 0.578(3) 0.061(15) Uiso 0.31(3) 1 d P B 2
H23C H 0.5287 0.3429 0.6215 0.074 Uiso 0.31(3) 1 calc PR B 2
H23D H 0.5409 0.2962 0.5608 0.074 Uiso 0.31(3) 1 calc PR B 2
C24' C 0.507(3) 0.403(4) 0.546(3) 0.10(2) Uiso 0.31(3) 1 d P B 2
H24C H 0.5321 0.4070 0.5167 0.124 Uiso 0.31(3) 1 calc PR B 2
H24D H 0.5139 0.4511 0.5752 0.124 Uiso 0.31(3) 1 calc PR B 2
C25' C 0.455(2) 0.410(3) 0.512(3) 0.069(17) Uiso 0.31(3) 1 d P B 2
H25C H 0.4549 0.4008 0.4677 0.083 Uiso 0.31(3) 1 calc PR B 2
H25D H 0.4407 0.4669 0.5182 0.083 Uiso 0.31(3) 1 calc PR B 2
C31 C 0.3412(6) 0.2058(7) 0.3474(7) 0.062(4) Uani 1 1 d . . .
C32 C 0.3158(7) 0.2025(8) 0.2856(8) 0.074(5) Uani 1 1 d . . .
C33 C 0.3410(9) 0.1927(11) 0.2349(8) 0.116(8) Uani 1 1 d . . .
H33 H 0.3231 0.1937 0.1938 0.139 Uiso 1 1 calc R . .
C34 C 0.3960(12) 0.1810(13) 0.2485(15) 0.150(12) Uani 1 1 d . . .
C35 C 0.4194(9) 0.1852(11) 0.3101(12) 0.116(7) Uani 1 1 d . . .
H35 H 0.4558 0.1787 0.3180 0.140 Uiso 1 1 calc R . .
C36 C 0.3970(8) 0.1970(8) 0.3566(10) 0.082(6) Uani 1 1 d . . .
C37 C 0.2584(8) 0.2078(9) 0.2724(7) 0.096(6) Uani 1 1 d . . .
H37A H 0.2479 0.2672 0.2696 0.143 Uiso 1 1 calc R . .
H37B H 0.2438 0.1803 0.3057 0.143 Uiso 1 1 calc R . .
H37C H 0.2459 0.1793 0.2332 0.143 Uiso 1 1 calc R . .
C38 C 0.4229(12) 0.1587(19) 0.1892(13) 0.26(2) Uani 1 1 d . . .
H38A H 0.4136 0.1011 0.1754 0.389 Uiso 1 1 calc R . .
H38B H 0.4605 0.1629 0.2004 0.389 Uiso 1 1 calc R . .
H38C H 0.4110 0.1985 0.1558 0.389 Uiso 1 1 calc R . .
C39 C 0.4293(6) 0.2043(10) 0.4156(10) 0.105(6) Uani 1 1 d . . .
H39A H 0.4648 0.1891 0.4116 0.158 Uiso 1 1 calc R . .
H39B H 0.4167 0.1661 0.4451 0.158 Uiso 1 1 calc R . .
H39C H 0.4284 0.2625 0.4304 0.158 Uiso 1 1 calc R . .
C41 C 0.2994(5) 0.5088(7) 0.4437(5) 0.046(3) Uani 1 1 d . . .
C42 C 0.3377(6) 0.5125(8) 0.4052(6) 0.055(4) Uani 1 1 d . . .
C43 C 0.3494(6) 0.5915(10) 0.3800(6) 0.075(4) Uani 1 1 d . . .
H43 H 0.3734 0.5933 0.3519 0.090 Uiso 1 1 calc R . .
C44 C 0.3267(7) 0.6660(8) 0.3951(7) 0.075(5) Uani 1 1 d . . .
C45 C 0.2894(6) 0.6619(9) 0.4306(7) 0.065(4) Uani 1 1 d . . .
H45 H 0.2715 0.7117 0.4389 0.077 Uiso 1 1 calc R . .
C46 C 0.2767(5) 0.5839(8) 0.4556(7) 0.067(4) Uani 1 1 d . . .
C47 C 0.3668(5) 0.4361(7) 0.3884(7) 0.070(4) Uani 1 1 d . . .
H47A H 0.3659 0.3918 0.4194 0.106 Uiso 1 1 calc R . .
H47B H 0.4028 0.4516 0.3869 0.106 Uiso 1 1 calc R . .
H47C H 0.3508 0.4151 0.3479 0.106 Uiso 1 1 calc R . .
C48 C 0.3406(7) 0.7506(9) 0.3705(8) 0.101(6) Uani 1 1 d . . .
H48A H 0.3106 0.7740 0.3436 0.151 Uiso 1 1 calc R . .
H48B H 0.3691 0.7435 0.3469 0.151 Uiso 1 1 calc R . .
H48C H 0.3513 0.7893 0.4050 0.151 Uiso 1 1 calc R . .
C49 C 0.2315(7) 0.5876(8) 0.4950(8) 0.103(6) Uani 1 1 d . . .
H49A H 0.2070 0.5420 0.4822 0.155 Uiso 1 1 calc R . .
H49B H 0.2138 0.6421 0.4884 0.155 Uiso 1 1 calc R . .
H49C H 0.2456 0.5812 0.5388 0.155 Uiso 1 1 calc R . .
C51 C 0.3586(5) 0.1785(8) 0.6745(7) 0.064(4) Uani 1 1 d . . .
C52 C 0.3909(7) 0.2358(9) 0.7076(6) 0.068(4) Uani 1 1 d . . .
C53 C 0.4267(6) 0.2029(10) 0.7560(7) 0.071(4) Uani 1 1 d . . .
H53 H 0.4511 0.2411 0.7774 0.085 Uiso 1 1 calc R . .
C54 C 0.4297(6) 0.1208(13) 0.7750(7) 0.080(5) Uani 1 1 d . . .
C55 C 0.3941(6) 0.0649(9) 0.7424(6) 0.071(4) Uani 1 1 d . . .
H55 H 0.3931 0.0080 0.7558 0.085 Uiso 1 1 calc R . .
C56 C 0.3594(5) 0.0916(9) 0.6894(5) 0.060(4) Uani 1 1 d . . .
C57 C 0.3925(6) 0.3263(9) 0.6976(8) 0.095(5) Uani 1 1 d . . .
H57A H 0.3948 0.3375 0.6542 0.143 Uiso 1 1 calc R . .
H57B H 0.4227 0.3503 0.7238 0.143 Uiso 1 1 calc R . .
H57C H 0.3611 0.3523 0.7079 0.143 Uiso 1 1 calc R . .
C58 C 0.4703(7) 0.0819(10) 0.8280(7) 0.094(5) Uani 1 1 d . . .
H58A H 0.5051 0.0892 0.8180 0.141 Uiso 1 1 calc R . .
H58B H 0.4632 0.0216 0.8322 0.141 Uiso 1 1 calc R . .
H58C H 0.4679 0.1107 0.8670 0.141 Uiso 1 1 calc R . .
C59 C 0.3217(6) 0.0263(8) 0.6569(6) 0.075(5) Uani 1 1 d . . .
H59A H 0.2887 0.0308 0.6722 0.112 Uiso 1 1 calc R . .
H59B H 0.3360 -0.0304 0.6653 0.112 Uiso 1 1 calc R . .
H59C H 0.3163 0.0367 0.6123 0.112 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.051(3) 0.0489(18) 0.078(3) -0.004(2) 0.008(2) 0.0041(19)
P2 0.048(2) 0.0461(18) 0.078(3) -0.0092(19) 0.0064(19) -0.0014(18)
P3 0.049(2) 0.0421(18) 0.089(3) -0.011(2) 0.007(2) -0.0077(18)
P4 0.050(3) 0.053(2) 0.085(3) -0.003(2) 0.002(2) -0.0041(19)
Li1 0.11(2) 0.058(13) 0.043(14) -0.014(11) 0.005(13) 0.042(14)
Li2 0.034(13) 0.048(11) 0.069(15) -0.018(10) -0.028(11) -0.005(9)
Li3 0.016(11) 0.082(16) 0.090(17) 0.029(13) 0.008(11) -0.003(10)
O1 0.067(8) 0.058(5) 0.094(8) 0.003(5) 0.012(6) 0.020(5)
C2 0.100(15) 0.076(11) 0.090(13) -0.024(9) 0.028(11) -0.017(10)
C3 0.16(2) 0.128(18) 0.21(3) -0.065(18) 0.01(2) 0.084(17)
C4 0.18(3) 0.15(2) 0.13(2) -0.020(16) -0.018(17) 0.080(18)
C5 0.106(16) 0.090(12) 0.098(13) -0.008(10) -0.030(11) 0.055(11)
O11 0.063(8) 0.051(6) 0.152(11) -0.039(6) 0.022(7) -0.022(5)
C12 0.115(17) 0.085(12) 0.104(15) -0.014(10) -0.020(12) 0.005(11)
C15 0.109(18) 0.100(13) 0.144(19) -0.054(13) 0.041(15) -0.001(11)
O21 0.070(8) 0.051(5) 0.126(9) 0.004(6) 0.001(6) -0.006(5)
C22 0.048(11) 0.083(11) 0.174(17) 0.045(12) 0.000(11) 0.018(9)
C31 0.078(12) 0.039(7) 0.074(11) -0.020(7) 0.034(9) -0.015(7)
C32 0.094(14) 0.061(9) 0.083(12) -0.012(8) 0.061(12) -0.002(9)
C33 0.16(2) 0.113(15) 0.092(14) -0.058(11) 0.066(15) -0.072(14)
C34 0.17(3) 0.120(16) 0.20(3) -0.039(18) 0.17(2) -0.041(17)
C35 0.111(19) 0.104(14) 0.131(19) -0.044(14) 0.008(16) -0.032(12)
C36 0.106(18) 0.048(9) 0.108(15) -0.037(9) 0.067(14) -0.005(9)
C37 0.15(2) 0.062(9) 0.082(12) 0.000(9) 0.034(12) -0.008(11)
C38 0.28(4) 0.31(4) 0.23(3) -0.16(3) 0.15(3) -0.19(3)
C39 0.037(10) 0.085(12) 0.20(2) -0.027(13) 0.037(12) -0.010(9)
C41 0.054(9) 0.039(7) 0.043(8) -0.005(6) 0.001(7) -0.003(6)
C42 0.065(10) 0.059(8) 0.042(8) -0.009(6) 0.007(7) -0.016(7)
C43 0.081(12) 0.082(10) 0.066(10) 0.004(9) 0.024(8) -0.013(9)
C44 0.104(14) 0.036(7) 0.082(12) 0.006(7) 0.004(10) -0.012(8)
C45 0.049(10) 0.067(9) 0.079(11) 0.010(8) 0.015(8) -0.005(8)
C46 0.047(9) 0.054(8) 0.103(12) -0.010(8) 0.020(9) -0.009(7)
C47 0.039(9) 0.050(8) 0.126(13) -0.012(8) 0.023(9) -0.002(6)
C48 0.092(15) 0.075(10) 0.135(16) 0.028(10) 0.018(12) -0.019(9)
C49 0.119(16) 0.037(8) 0.155(17) -0.017(9) 0.027(13) 0.002(9)
C51 0.062(10) 0.045(7) 0.090(11) 0.014(8) 0.028(8) 0.017(7)
C52 0.094(13) 0.056(9) 0.049(9) -0.010(7) 0.000(9) -0.010(8)
C53 0.076(12) 0.074(10) 0.062(10) -0.005(8) 0.013(9) -0.031(9)
C54 0.029(10) 0.140(16) 0.072(12) 0.009(11) 0.011(8) -0.010(10)
C55 0.090(13) 0.086(10) 0.046(9) 0.029(8) 0.039(9) 0.014(9)
C56 0.066(10) 0.092(10) 0.022(7) -0.001(7) 0.006(7) 0.003(9)
C57 0.075(13) 0.083(11) 0.131(16) -0.021(11) 0.025(11) -0.016(10)
C58 0.089(14) 0.121(13) 0.067(11) 0.020(10) -0.003(9) -0.019(11)
C59 0.081(12) 0.059(9) 0.070(10) 0.003(7) -0.029(9) -0.002(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C31 1.811(14) . ?
P1 P2 2.209(5) . ?
P1 Li2 2.59(2) 7_556 ?
P1 Li3 2.59(2) . ?
P1 Li1 2.62(2) . ?
P2 P4 2.219(5) 7_556 ?
P2 P3 2.220(5) . ?
P3 C41 1.858(12) . ?
P3 Li3 2.54(2) . ?
P3 Li1 2.58(3) 7_556 ?
P3 Li2 2.65(2) . ?
P4 C51 1.895(15) . ?
P4 P2 2.219(5) 7_556 ?
P4 Li1 2.54(2) . ?
P4 Li2 2.61(2) . ?
P4 Li3 2.62(2) . ?
Li1 O1 1.99(3) . ?
Li1 P3 2.58(3) 7_556 ?
Li1 Li2 3.05(3) 7_556 ?
Li1 Li3 3.09(3) . ?
Li2 O11 1.92(2) . ?
Li2 P1 2.59(2) 7_556 ?
Li2 Li1 3.05(3) 7_556 ?
Li2 Li3 3.09(3) . ?
Li3 O21 1.95(2) . ?
O1 C2 1.447(15) . ?
O1 C5 1.464(17) . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.52(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O11 C12 1.409(18) . ?
O11 C15 1.433(18) . ?
C12 C13' 1.55(4) . ?
C12 C13 1.59(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.44(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.37(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13' C14' 1.42(4) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15 1.37(3) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
O21 C25 1.443(19) . ?
O21 C22 1.503(16) . ?
O21 C25' 1.66(5) . ?
C22 C23' 1.55(5) . ?
C22 C23 1.60(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.50(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.36(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C23' C24' 1.35(6) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.45(7) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C31 C32 1.41(2) . ?
C31 C36 1.45(2) . ?
C32 C33 1.39(2) . ?
C32 C37 1.49(2) . ?
C33 C34 1.44(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(3) . ?
C34 C38 1.62(3) . ?
C35 C36 1.27(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.44(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C46 1.374(16) . ?
C41 C42 1.415(16) . ?
C42 C43 1.423(17) . ?
C42 C47 1.509(16) . ?
C43 C44 1.385(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.347(18) . ?
C44 C48 1.512(17) . ?
C45 C46 1.414(17) . ?
C45 H45 0.9500 . ?
C46 C49 1.575(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.368(18) . ?
C51 C56 1.415(17) . ?
C52 C53 1.404(19) . ?
C52 C57 1.453(18) . ?
C53 C54 1.36(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.40(2) . ?
C54 C58 1.57(2) . ?
C55 C56 1.423(18) . ?
C55 H55 0.9500 . ?
C56 C59 1.529(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 P1 P2 103.3(5) . . ?
C31 P1 Li2 112.5(7) . 7_556 ?
P2 P1 Li2 85.0(5) . 7_556 ?
C31 P1 Li3 122.2(7) . . ?
P2 P1 Li3 83.9(5) . . ?
Li2 P1 Li3 125.2(7) 7_556 . ?
C31 P1 Li1 130.4(7) . . ?
P2 P1 Li1 126.1(5) . . ?
Li2 P1 Li1 71.7(8) 7_556 . ?
Li3 P1 Li1 72.6(7) . . ?
P1 P2 P4 104.7(2) . 7_556 ?
P1 P2 P3 104.4(2) . . ?
P4 P2 P3 105.6(2) 7_556 . ?
C41 P3 P2 101.6(4) . . ?
C41 P3 Li3 117.5(6) . . ?
P2 P3 Li3 85.0(6) . . ?
C41 P3 Li1 119.1(6) . 7_556 ?
P2 P3 Li1 82.8(5) . 7_556 ?
Li3 P3 Li1 123.4(6) . 7_556 ?
C41 P3 Li2 131.3(6) . . ?
P2 P3 Li2 127.1(4) . . ?
Li3 P3 Li2 73.2(7) . . ?
Li1 P3 Li2 71.3(7) 7_556 . ?
C51 P4 P2 105.1(5) . 7_556 ?
C51 P4 Li1 112.8(7) . . ?
P2 P4 Li1 83.7(7) 7_556 . ?
C51 P4 Li2 122.4(6) . . ?
P2 P4 Li2 84.4(5) 7_556 . ?
Li1 P4 Li2 124.8(7) . . ?
C51 P4 Li3 126.9(6) . . ?
P2 P4 Li3 127.9(5) 7_556 . ?
Li1 P4 Li3 73.3(8) . . ?
Li2 P4 Li3 72.6(7) . . ?
O1 Li1 P4 119.3(12) . . ?
O1 Li1 P3 135.3(11) . 7_556 ?
P4 Li1 P3 87.2(7) . 7_556 ?
O1 Li1 P1 103.5(11) . . ?
P4 Li1 P1 103.4(7) . . ?
P3 Li1 P1 104.1(9) 7_556 . ?
O1 Li1 Li2 122.1(10) . 7_556 ?
P4 Li1 Li2 117.8(9) . 7_556 ?
P3 Li1 Li2 55.4(7) 7_556 7_556 ?
P1 Li1 Li2 53.8(6) . 7_556 ?
O1 Li1 Li3 107.7(12) . . ?
P4 Li1 Li3 54.5(6) . . ?
P3 Li1 Li3 117.0(8) 7_556 . ?
P1 Li1 Li3 53.3(6) . . ?
Li2 Li1 Li3 97.2(8) 7_556 . ?
O11 Li2 P1 117.3(11) . 7_556 ?
O11 Li2 P4 137.0(10) . . ?
P1 Li2 P4 84.8(6) 7_556 . ?
O11 Li2 P3 108.4(10) . . ?
P1 Li2 P3 103.0(7) 7_556 . ?
P4 Li2 P3 100.8(7) . . ?
O11 Li2 Li1 109.4(9) . 7_556 ?
P1 Li2 Li1 54.5(6) 7_556 7_556 ?
P4 Li2 Li1 113.3(7) . 7_556 ?
P3 Li2 Li1 53.3(6) . 7_556 ?
O11 Li2 Li3 127.7(11) . . ?
P1 Li2 Li3 114.5(8) 7_556 . ?
P4 Li2 Li3 53.9(6) . . ?
P3 Li2 Li3 51.7(6) . . ?
Li1 Li2 Li3 94.4(9) 7_556 . ?
O21 Li3 P3 121.8(10) . . ?
O21 Li3 P1 132.6(11) . . ?
P3 Li3 P1 86.0(7) . . ?
O21 Li3 P4 106.8(10) . . ?
P3 Li3 P4 103.4(7) . . ?
P1 Li3 P4 101.9(7) . . ?
O21 Li3 Li1 123.0(10) . . ?
P3 Li3 Li1 114.9(9) . . ?
P1 Li3 Li1 54.0(6) . . ?
P4 Li3 Li1 52.2(6) . . ?
O21 Li3 Li2 111.8(11) . . ?
P3 Li3 Li2 55.1(6) . . ?
P1 Li3 Li2 115.6(8) . . ?
P4 Li3 Li2 53.5(6) . . ?
Li1 Li3 Li2 95.2(8) . . ?
C2 O1 C5 108.2(11) . . ?
C2 O1 Li1 129.3(12) . . ?
C5 O1 Li1 122.5(11) . . ?
O1 C2 C3 103.4(14) . . ?
O1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
O1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 C4 106.5(15) . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C5 C4 C3 106.8(18) . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C4 C5 O1 107.8(15) . . ?
C4 C5 H5A 110.2 . . ?
O1 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
O1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C12 O11 C15 110.3(13) . . ?
C12 O11 Li2 124.0(12) . . ?
C15 O11 Li2 125.7(12) . . ?
O11 C12 C13' 97(2) . . ?
O11 C12 C13 102(2) . . ?
C13' C12 C13 39(2) . . ?
O11 C12 H12A 111.4 . . ?
C13' C12 H12A 144.9 . . ?
C13 C12 H12A 111.4 . . ?
O11 C12 H12B 111.4 . . ?
C13' C12 H12B 77.5 . . ?
C13 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
O11 C12 H12C 112.4 . . ?
C13' C12 H12C 112.4 . . ?
C13 C12 H12C 74.5 . . ?
H12A C12 H12C 37.9 . . ?
H12B C12 H12C 133.2 . . ?
O11 C12 H12D 112.4 . . ?
C13' C12 H12D 112.4 . . ?
C13 C12 H12D 139.2 . . ?
H12A C12 H12D 76.6 . . ?
H12B C12 H12D 35.6 . . ?
H12C C12 H12D 110.0 . . ?
C14 C13 C12 106(4) . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 107(4) . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C14' C13' C12 112(3) . . ?
C14' C13' H13C 109.2 . . ?
C12 C13' H13C 109.2 . . ?
C14' C13' H13D 109.2 . . ?
C12 C13' H13D 109.2 . . ?
H13C C13' H13D 107.9 . . ?
C15 C14' C13' 103(3) . . ?
C15 C14' H14C 111.1 . . ?
C13' C14' H14C 111.1 . . ?
C15 C14' H14D 111.1 . . ?
C13' C14' H14D 111.1 . . ?
H14C C14' H14D 109.1 . . ?
C14' C15 C14 36(2) . . ?
C14' C15 O11 108(2) . . ?
C14 C15 O11 111(3) . . ?
C14' C15 H15A 137.5 . . ?
C14 C15 H15A 109.4 . . ?
O11 C15 H15A 109.4 . . ?
C14' C15 H15B 77.4 . . ?
C14 C15 H15B 109.4 . . ?
O11 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14' C15 H15C 110.1 . . ?
C14 C15 H15C 75.7 . . ?
O11 C15 H15C 110.1 . . ?
H15A C15 H15C 36.6 . . ?
H15B C15 H15C 134.6 . . ?
C14' C15 H15D 110.1 . . ?
C14 C15 H15D 133.7 . . ?
O11 C15 H15D 110.1 . . ?
H15A C15 H15D 74.9 . . ?
H15B C15 H15D 35.3 . . ?
H15C C15 H15D 108.5 . . ?
C25 O21 C22 109.2(13) . . ?
C25 O21 C25' 35.9(17) . . ?
C22 O21 C25' 102(2) . . ?
C25 O21 Li3 123.8(12) . . ?
C22 O21 Li3 126.0(10) . . ?
C25' O21 Li3 126.0(19) . . ?
O21 C22 C23' 106(2) . . ?
O21 C22 C23 102.1(14) . . ?
C23' C22 C23 32.4(18) . . ?
O21 C22 H22A 111.3 . . ?
C23' C22 H22A 80.3 . . ?
C23 C22 H22A 111.3 . . ?
O21 C22 H22B 111.3 . . ?
C23' C22 H22B 133.6 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
O21 C22 H22C 110.5 . . ?
C23' C22 H22C 110.5 . . ?
C23 C22 H22C 138.0 . . ?
H22A C22 H22C 31.9 . . ?
H22B C22 H22C 80.9 . . ?
O21 C22 H22D 110.5 . . ?
C23' C22 H22D 110.5 . . ?
C23 C22 H22D 82.7 . . ?
H22A C22 H22D 131.3 . . ?
H22B C22 H22D 30.1 . . ?
H22C C22 H22D 108.7 . . ?
C24 C23 C22 101(2) . . ?
C24 C23 H23A 111.6 . . ?
C22 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
C22 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
C25 C24 C23 110(2) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 O21 109.2(18) . . ?
C24 C25 H25A 109.8 . . ?
O21 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
O21 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C24' C23' C22 111(4) . . ?
C24' C23' H23C 109.4 . . ?
C22 C23' H23C 109.4 . . ?
C24' C23' H23D 109.4 . . ?
C22 C23' H23D 109.4 . . ?
H23C C23' H23D 108.0 . . ?
C23' C24' C25' 113(5) . . ?
C23' C24' H24C 109.1 . . ?
C25' C24' H24C 109.1 . . ?
C23' C24' H24D 109.1 . . ?
C25' C24' H24D 109.1 . . ?
H24C C24' H24D 107.8 . . ?
C24' C25' O21 104(4) . . ?
C24' C25' H25C 110.9 . . ?
O21 C25' H25C 110.9 . . ?
C24' C25' H25D 110.9 . . ?
O21 C25' H25D 110.9 . . ?
H25C C25' H25D 108.9 . . ?
C32 C31 C36 116.2(14) . . ?
C32 C31 P1 126.2(13) . . ?
C36 C31 P1 117.5(13) . . ?
C33 C32 C31 124.0(18) . . ?
C33 C32 C37 116.5(18) . . ?
C31 C32 C37 119.6(13) . . ?
C32 C33 C34 116(2) . . ?
C32 C33 H33 122.0 . . ?
C34 C33 H33 122.0 . . ?
C35 C34 C33 117.9(17) . . ?
C35 C34 C38 128(3) . . ?
C33 C34 C38 114(3) . . ?
C36 C35 C34 127(2) . . ?
C36 C35 H35 116.6 . . ?
C34 C35 H35 116.6 . . ?
C35 C36 C39 117(2) . . ?
C35 C36 C31 119(2) . . ?
C39 C36 C31 123.8(15) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C41 C42 116.7(11) . . ?
C46 C41 P3 120.8(10) . . ?
C42 C41 P3 122.5(9) . . ?
C41 C42 C43 119.1(12) . . ?
C41 C42 C47 123.3(11) . . ?
C43 C42 C47 117.6(12) . . ?
C44 C43 C42 121.9(14) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 118.5(13) . . ?
C45 C44 C48 119.3(15) . . ?
C43 C44 C48 122.1(16) . . ?
C44 C45 C46 120.3(14) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 123.2(13) . . ?
C41 C46 C49 121.6(12) . . ?
C45 C46 C49 115.1(12) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C56 122.5(13) . . ?
C52 C51 P4 116.2(10) . . ?
C56 C51 P4 120.8(11) . . ?
C51 C52 C53 116.1(13) . . ?
C51 C52 C57 127.2(14) . . ?
C53 C52 C57 116.7(14) . . ?
C54 C53 C52 125.8(14) . . ?
C54 C53 H53 117.1 . . ?
C52 C53 H53 117.1 . . ?
C53 C54 C55 116.4(14) . . ?
C53 C54 C58 126.7(16) . . ?
C55 C54 C58 116.8(16) . . ?
C54 C55 C56 121.3(14) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 117.5(13) . . ?
C51 C56 C59 124.5(12) . . ?
C55 C56 C59 117.6(13) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 P2 P4 120.6(5) . . . 7_556 ?
Li2 P1 P2 P4 8.7(5) 7_556 . . 7_556 ?
Li3 P1 P2 P4 -117.6(5) . . . 7_556 ?
Li1 P1 P2 P4 -54.3(8) . . . 7_556 ?
C31 P1 P2 P3 -128.7(5) . . . . ?
Li2 P1 P2 P3 119.4(5) 7_556 . . . ?
Li3 P1 P2 P3 -6.9(5) . . . . ?
Li1 P1 P2 P3 56.4(8) . . . . ?
P1 P2 P3 C41 124.2(5) . . . . ?
P4 P2 P3 C41 -125.8(5) 7_556 . . . ?
P1 P2 P3 Li3 7.1(5) . . . . ?
P4 P2 P3 Li3 117.1(5) 7_556 . . . ?
P1 P2 P3 Li1 -117.5(5) . . . 7_556 ?
P4 P2 P3 Li1 -7.4(5) 7_556 . . 7_556 ?
P1 P2 P3 Li2 -57.6(6) . . . . ?
P4 P2 P3 Li2 52.5(6) 7_556 . . . ?
C51 P4 Li1 O1 -32.1(16) . . . . ?
P2 P4 Li1 O1 -135.8(12) 7_556 . . . ?
Li2 P4 Li1 O1 145.5(10) . . . . ?
Li3 P4 Li1 O1 91.6(14) . . . . ?
C51 P4 Li1 P3 110.0(7) . . . 7_556 ?
P2 P4 Li1 P3 6.2(4) 7_556 . . 7_556 ?
Li2 P4 Li1 P3 -72.5(10) . . . 7_556 ?
Li3 P4 Li1 P3 -126.4(7) . . . 7_556 ?
C51 P4 Li1 P1 -146.2(7) . . . . ?
P2 P4 Li1 P1 110.1(9) 7_556 . . . ?
Li2 P4 Li1 P1 31.4(14) . . . . ?
Li3 P4 Li1 P1 -22.6(8) . . . . ?
C51 P4 Li1 Li2 158.0(9) . . . 7_556 ?
P2 P4 Li1 Li2 54.2(10) 7_556 . . 7_556 ?
Li2 P4 Li1 Li2 -24.5(17) . . . 7_556 ?
Li3 P4 Li1 Li2 -78.4(11) . . . 7_556 ?
C51 P4 Li1 Li3 -123.6(7) . . . . ?
P2 P4 Li1 Li3 132.7(5) 7_556 . . . ?
Li2 P4 Li1 Li3 54.0(10) . . . . ?
C31 P1 Li1 O1 15.7(16) . . . . ?
P2 P1 Li1 O1 -170.7(6) . . . . ?
Li2 P1 Li1 O1 120.1(11) 7_556 . . . ?
Li3 P1 Li1 O1 -102.2(11) . . . . ?
C31 P1 Li1 P4 140.8(8) . . . . ?
P2 P1 Li1 P4 -45.6(13) . . . . ?
Li2 P1 Li1 P4 -114.8(10) 7_556 . . . ?
Li3 P1 Li1 P4 22.9(8) . . . . ?
C31 P1 Li1 P3 -128.8(8) . . . 7_556 ?
P2 P1 Li1 P3 44.8(9) . . . 7_556 ?
Li2 P1 Li1 P3 -24.4(7) 7_556 . . 7_556 ?
Li3 P1 Li1 P3 113.4(8) . . . 7_556 ?
C31 P1 Li1 Li2 -104.4(10) . . . 7_556 ?
P2 P1 Li1 Li2 69.2(7) . . . 7_556 ?
Li3 P1 Li1 Li2 137.7(7) . . . 7_556 ?
C31 P1 Li1 Li3 117.9(9) . . . . ?
P2 P1 Li1 Li3 -68.6(8) . . . . ?
Li2 P1 Li1 Li3 -137.7(7) 7_556 . . . ?
C51 P4 Li2 O11 14(2) . . . . ?
P2 P4 Li2 O11 118.2(17) 7_556 . . . ?
Li1 P4 Li2 O11 -163.5(16) . . . . ?
Li3 P4 Li2 O11 -109.2(18) . . . . ?
C51 P4 Li2 P1 -111.4(6) . . . 7_556 ?
P2 P4 Li2 P1 -7.1(4) 7_556 . . 7_556 ?
Li1 P4 Li2 P1 71.2(11) . . . 7_556 ?
Li3 P4 Li2 P1 125.5(7) . . . 7_556 ?
C51 P4 Li2 P3 146.3(6) . . . . ?
P2 P4 Li2 P3 -109.4(5) 7_556 . . . ?
Li1 P4 Li2 P3 -31.1(12) . . . . ?
Li3 P4 Li2 P3 23.2(6) . . . . ?
C51 P4 Li2 Li1 -159.1(9) . . . 7_556 ?
P2 P4 Li2 Li1 -54.8(9) 7_556 . . 7_556 ?
Li1 P4 Li2 Li1 23.5(17) . . . 7_556 ?
Li3 P4 Li2 Li1 77.8(10) . . . 7_556 ?
C51 P4 Li2 Li3 123.1(8) . . . . ?
P2 P4 Li2 Li3 -132.6(6) 7_556 . . . ?
Li1 P4 Li2 Li3 -54.3(11) . . . . ?
C41 P3 Li2 O11 11.8(14) . . . . ?
P2 P3 Li2 O11 -165.9(6) . . . . ?
Li3 P3 Li2 O11 124.0(11) . . . . ?
Li1 P3 Li2 O11 -100.9(10) 7_556 . . . ?
C41 P3 Li2 P1 136.7(7) . . . 7_556 ?
P2 P3 Li2 P1 -41.0(9) . . . 7_556 ?
Li3 P3 Li2 P1 -111.1(8) . . . 7_556 ?
Li1 P3 Li2 P1 24.0(6) 7_556 . . 7_556 ?
C41 P3 Li2 P4 -136.1(7) . . . . ?
P2 P3 Li2 P4 46.1(8) . . . . ?
Li3 P3 Li2 P4 -24.0(7) . . . . ?
Li1 P3 Li2 P4 111.1(7) 7_556 . . . ?
C41 P3 Li2 Li1 112.7(8) . . . 7_556 ?
P2 P3 Li2 Li1 -65.0(7) . . . 7_556 ?
Li3 P3 Li2 Li1 -135.1(7) . . . 7_556 ?
C41 P3 Li2 Li3 -112.2(9) . . . . ?
P2 P3 Li2 Li3 70.1(7) . . . . ?
Li1 P3 Li2 Li3 135.1(7) 7_556 . . . ?
C41 P3 Li3 O21 32.6(15) . . . . ?
P2 P3 Li3 O21 133.1(12) . . . . ?
Li1 P3 Li3 O21 -148.9(10) 7_556 . . . ?
Li2 P3 Li3 O21 -95.7(13) . . . . ?
C41 P3 Li3 P1 -106.4(6) . . . . ?
P2 P3 Li3 P1 -5.8(4) . . . . ?
Li1 P3 Li3 P1 72.1(9) 7_556 . . . ?
Li2 P3 Li3 P1 125.3(6) . . . . ?
C41 P3 Li3 P4 152.4(6) . . . . ?
P2 P3 Li3 P4 -107.1(7) . . . . ?
Li1 P3 Li3 P4 -29.1(12) 7_556 . . . ?
Li2 P3 Li3 P4 24.1(7) . . . . ?
C41 P3 Li3 Li1 -153.4(8) . . . . ?
P2 P3 Li3 Li1 -52.8(9) . . . . ?
Li1 P3 Li3 Li1 25.1(15) 7_556 . . . ?
Li2 P3 Li3 Li1 78.3(9) . . . . ?
C41 P3 Li3 Li2 128.3(7) . . . . ?
P2 P3 Li3 Li2 -131.1(5) . . . . ?
Li1 P3 Li3 Li2 -53.2(9) 7_556 . . . ?
C31 P1 Li3 O21 -22.9(17) . . . . ?
P2 P1 Li3 O21 -124.8(13) . . . . ?
Li2 P1 Li3 O21 155.8(11) 7_556 . . . ?
Li1 P1 Li3 O21 104.3(14) . . . . ?
C31 P1 Li3 P3 107.8(7) . . . . ?
P2 P1 Li3 P3 5.9(4) . . . . ?
Li2 P1 Li3 P3 -73.5(8) 7_556 . . . ?
Li1 P1 Li3 P3 -125.0(8) . . . . ?
C31 P1 Li3 P4 -149.4(7) . . . . ?
P2 P1 Li3 P4 108.7(6) . . . . ?
Li2 P1 Li3 P4 29.3(10) 7_556 . . . ?
Li1 P1 Li3 P4 -22.1(8) . . . . ?
C31 P1 Li3 Li1 -127.3(9) . . . . ?
P2 P1 Li3 Li1 130.8(7) . . . . ?
Li2 P1 Li3 Li1 51.4(9) 7_556 . . . ?
C31 P1 Li3 Li2 155.7(8) . . . . ?
P2 P1 Li3 Li2 53.8(8) . . . . ?
Li2 P1 Li3 Li2 -25.6(13) 7_556 . . . ?
Li1 P1 Li3 Li2 -77.1(10) . . . . ?
C51 P4 Li3 O21 -12.8(14) . . . . ?
P2 P4 Li3 O21 173.1(6) 7_556 . . . ?
Li1 P4 Li3 O21 -119.1(11) . . . . ?
Li2 P4 Li3 O21 105.0(11) . . . . ?
C51 P4 Li3 P3 -142.4(7) . . . . ?
P2 P4 Li3 P3 43.5(10) 7_556 . . . ?
Li1 P4 Li3 P3 111.3(10) . . . . ?
Li2 P4 Li3 P3 -24.6(7) . . . . ?
C51 P4 Li3 P1 128.9(7) . . . . ?
P2 P4 Li3 P1 -45.1(9) 7_556 . . . ?
Li1 P4 Li3 P1 22.7(8) . . . . ?
Li2 P4 Li3 P1 -113.2(8) . . . . ?
C51 P4 Li3 Li1 106.3(9) . . . . ?
P2 P4 Li3 Li1 -67.8(8) 7_556 . . . ?
Li2 P4 Li3 Li1 -135.9(8) . . . . ?
C51 P4 Li3 Li2 -117.8(8) . . . . ?
P2 P4 Li3 Li2 68.1(7) 7_556 . . . ?
Li1 P4 Li3 Li2 135.9(8) . . . . ?
O1 Li1 Li3 O21 -27.8(17) . . . . ?
P4 Li1 Li3 O21 86.1(13) . . . . ?
P3 Li1 Li3 O21 150.5(11) 7_556 . . . ?
P1 Li1 Li3 O21 -121.7(13) . . . . ?
Li2 Li1 Li3 O21 -154.8(12) 7_556 . . . ?
O1 Li1 Li3 P3 158.3(10) . . . . ?
P4 Li1 Li3 P3 -87.9(9) . . . . ?
P3 Li1 Li3 P3 -23.5(14) 7_556 . . . ?
P1 Li1 Li3 P3 64.4(9) . . . . ?
Li2 Li1 Li3 P3 31.2(12) 7_556 . . . ?
O1 Li1 Li3 P1 93.9(10) . . . . ?
P4 Li1 Li3 P1 -152.2(9) . . . . ?
P3 Li1 Li3 P1 -87.8(10) 7_556 . . . ?
Li2 Li1 Li3 P1 -33.1(6) 7_556 . . . ?
O1 Li1 Li3 P4 -113.8(11) . . . . ?
P3 Li1 Li3 P4 64.4(8) 7_556 . . . ?
P1 Li1 Li3 P4 152.2(9) . . . . ?
Li2 Li1 Li3 P4 119.1(10) 7_556 . . . ?
O1 Li1 Li3 Li2 -148.0(10) . . . . ?
P4 Li1 Li3 Li2 -34.2(6) . . . . ?
P3 Li1 Li3 Li2 30.2(11) 7_556 . . . ?
P1 Li1 Li3 Li2 118.1(8) . . . . ?
Li2 Li1 Li3 Li2 84.9(9) 7_556 . . . ?
O11 Li2 Li3 O21 30.2(17) . . . . ?
P1 Li2 Li3 O21 -158.3(9) 7_556 . . . ?
P4 Li2 Li3 O21 -95.2(10) . . . . ?
P3 Li2 Li3 O21 114.3(10) . . . . ?
Li1 Li2 Li3 O21 148.9(10) 7_556 . . . ?
O11 Li2 Li3 P3 -84.1(13) . . . . ?
P1 Li2 Li3 P3 87.4(8) 7_556 . . . ?
P4 Li2 Li3 P3 150.4(8) . . . . ?
Li1 Li2 Li3 P3 34.6(6) 7_556 . . . ?
O11 Li2 Li3 P1 -148.7(11) . . . . ?
P1 Li2 Li3 P1 22.9(12) 7_556 . . . ?
P4 Li2 Li3 P1 85.9(8) . . . . ?
P3 Li2 Li3 P1 -64.5(7) . . . . ?
Li1 Li2 Li3 P1 -29.9(10) 7_556 . . . ?
O11 Li2 Li3 P4 125.4(13) . . . . ?
P1 Li2 Li3 P4 -63.0(8) 7_556 . . . ?
P3 Li2 Li3 P4 -150.4(8) . . . . ?
Li1 Li2 Li3 P4 -115.8(8) 7_556 . . . ?
O11 Li2 Li3 Li1 158.9(12) . . . . ?
P1 Li2 Li3 Li1 -29.5(11) 7_556 . . . ?
P4 Li2 Li3 Li1 33.5(6) . . . . ?
P3 Li2 Li3 Li1 -116.9(9) . . . . ?
Li1 Li2 Li3 Li1 -82.3(9) 7_556 . . . ?
P4 Li1 O1 C2 -172.3(11) . . . . ?
P3 Li1 O1 C2 69(2) 7_556 . . . ?
P1 Li1 O1 C2 -58.2(16) . . . . ?
Li2 Li1 O1 C2 -3(2) 7_556 . . . ?
Li3 Li1 O1 C2 -113.6(14) . . . . ?
P4 Li1 O1 C5 7(2) . . . . ?
P3 Li1 O1 C5 -112.4(17) 7_556 . . . ?
P1 Li1 O1 C5 120.8(13) . . . . ?
Li2 Li1 O1 C5 176.3(13) 7_556 . . . ?
Li3 Li1 O1 C5 65.4(16) . . . . ?
C5 O1 C2 C3 25.5(18) . . . . ?
Li1 O1 C2 C3 -155.4(17) . . . . ?
O1 C2 C3 C4 -15(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 O1 17(3) . . . . ?
C2 O1 C5 C4 -28(2) . . . . ?
Li1 O1 C5 C4 152.9(17) . . . . ?
P1 Li2 O11 C12 -176.8(12) 7_556 . . . ?
P4 Li2 O11 C12 69(2) . . . . ?
P3 Li2 O11 C12 -60.9(15) . . . . ?
Li1 Li2 O11 C12 -117.5(14) 7_556 . . . ?
Li3 Li2 O11 C12 -5(2) . . . . ?
P1 Li2 O11 C15 6(2) 7_556 . . . ?
P4 Li2 O11 C15 -108(2) . . . . ?
P3 Li2 O11 C15 121.7(16) . . . . ?
Li1 Li2 O11 C15 65.0(19) 7_556 . . . ?
Li3 Li2 O11 C15 177.1(15) . . . . ?
C15 O11 C12 C13' 26(3) . . . . ?
Li2 O11 C12 C13' -152(3) . . . . ?
C15 O11 C12 C13 -14(3) . . . . ?
Li2 O11 C12 C13 168(3) . . . . ?
O11 C12 C13 C14 20(5) . . . . ?
C13' C12 C13 C14 -66(4) . . . . ?
C12 C13 C14 C15 -18(6) . . . . ?
O11 C12 C13' C14' -11(4) . . . . ?
C13 C12 C13' C14' 90(5) . . . . ?
C12 C13' C14' C15 -9(4) . . . . ?
C13' C14' C15 C14 -77(5) . . . . ?
C13' C14' C15 O11 25(4) . . . . ?
C13 C14 C15 C14' 102(7) . . . . ?
C13 C14 C15 O11 10(6) . . . . ?
C12 O11 C15 C14' -35(3) . . . . ?
Li2 O11 C15 C14' 143(3) . . . . ?
C12 O11 C15 C14 4(4) . . . . ?
Li2 O11 C15 C14 -179(3) . . . . ?
P3 Li3 O21 C25 0(2) . . . . ?
P1 Li3 O21 C25 117.5(18) . . . . ?
P4 Li3 O21 C25 -117.8(16) . . . . ?
Li1 Li3 O21 C25 -173.2(16) . . . . ?
Li2 Li3 O21 C25 -61.1(18) . . . . ?
P3 Li3 O21 C22 167.4(12) . . . . ?
P1 Li3 O21 C22 -75.4(18) . . . . ?
P4 Li3 O21 C22 49.2(17) . . . . ?
Li1 Li3 O21 C22 -6(2) . . . . ?
Li2 Li3 O21 C22 105.9(14) . . . . ?
P3 Li3 O21 C25' -44(3) . . . . ?
P1 Li3 O21 C25' 73(3) . . . . ?
P4 Li3 O21 C25' -162(3) . . . . ?
Li1 Li3 O21 C25' 143(3) . . . . ?
Li2 Li3 O21 C25' -105(3) . . . . ?
C25 O21 C22 C23' -22(3) . . . . ?
C25' O21 C22 C23' 14(3) . . . . ?
Li3 O21 C22 C23' 169(3) . . . . ?
C25 O21 C22 C23 11(2) . . . . ?
C25' O21 C22 C23 48(2) . . . . ?
Li3 O21 C22 C23 -157.7(17) . . . . ?
O21 C22 C23 C24 -24(2) . . . . ?
C23' C22 C23 C24 77(4) . . . . ?
C22 C23 C24 C25 31(3) . . . . ?
C23 C24 C25 O21 -25(3) . . . . ?
C22 O21 C25 C24 8(2) . . . . ?
C25' O21 C25 C24 -77(3) . . . . ?
Li3 O21 C25 C24 176.8(18) . . . . ?
O21 C22 C23' C24' -7(5) . . . . ?
C23 C22 C23' C24' -94(6) . . . . ?
C22 C23' C24' C25' -6(7) . . . . ?
C23' C24' C25' O21 15(7) . . . . ?
C25 O21 C25' C24' 88(5) . . . . ?
C22 O21 C25' C24' -18(4) . . . . ?
Li3 O21 C25' C24' -172(3) . . . . ?
P2 P1 C31 C32 -53.2(12) . . . . ?
Li2 P1 C31 C32 36.9(13) 7_556 . . . ?
Li3 P1 C31 C32 -144.3(11) . . . . ?
Li1 P1 C31 C32 121.5(14) . . . . ?
P2 P1 C31 C36 129.6(9) . . . . ?
Li2 P1 C31 C36 -140.4(10) 7_556 . . . ?
Li3 P1 C31 C36 38.4(13) . . . . ?
Li1 P1 C31 C36 -55.8(14) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
P1 C31 C32 C33 -178.1(12) . . . . ?
C36 C31 C32 C37 177.7(12) . . . . ?
P1 C31 C32 C37 0.5(19) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C37 C32 C33 C34 -175.2(14) . . . . ?
C32 C33 C34 C35 -4(3) . . . . ?
C32 C33 C34 C38 173.0(17) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C38 C34 C35 C36 -174.7(19) . . . . ?
C34 C35 C36 C39 -176.3(19) . . . . ?
C34 C35 C36 C31 1(3) . . . . ?
C32 C31 C36 C35 -2(2) . . . . ?
P1 C31 C36 C35 175.9(13) . . . . ?
C32 C31 C36 C39 175.8(14) . . . . ?
P1 C31 C36 C39 -6.7(18) . . . . ?
P2 P3 C41 C46 126.5(11) . . . . ?
Li3 P3 C41 C46 -143.1(12) . . . . ?
Li1 P3 C41 C46 38.4(14) 7_556 . . . ?
Li2 P3 C41 C46 -51.7(15) . . . . ?
P2 P3 C41 C42 -54.9(11) . . . . ?
Li3 P3 C41 C42 35.5(13) . . . . ?
Li1 P3 C41 C42 -143.0(11) 7_556 . . . ?
Li2 P3 C41 C42 126.9(11) . . . . ?
C46 C41 C42 C43 -1.9(19) . . . . ?
P3 C41 C42 C43 179.4(10) . . . . ?
C46 C41 C42 C47 179.1(12) . . . . ?
P3 C41 C42 C47 0.5(18) . . . . ?
C41 C42 C43 C44 4(2) . . . . ?
C47 C42 C43 C44 -176.7(14) . . . . ?
C42 C43 C44 C45 -6(2) . . . . ?
C42 C43 C44 C48 177.3(14) . . . . ?
C43 C44 C45 C46 5(2) . . . . ?
C48 C44 C45 C46 -178.2(14) . . . . ?
C42 C41 C46 C45 1(2) . . . . ?
P3 C41 C46 C45 179.8(11) . . . . ?
C42 C41 C46 C49 176.8(14) . . . . ?
P3 C41 C46 C49 -4(2) . . . . ?
C44 C45 C46 C41 -3(2) . . . . ?
C44 C45 C46 C49 -178.6(15) . . . . ?
P2 P4 C51 C52 -133.3(11) 7_556 . . . ?
Li1 P4 C51 C52 137.3(12) . . . . ?
Li2 P4 C51 C52 -40.3(14) . . . . ?
Li3 P4 C51 C52 51.6(14) . . . . ?
P2 P4 C51 C56 54.1(11) 7_556 . . . ?
Li1 P4 C51 C56 -35.3(14) . . . . ?
Li2 P4 C51 C56 147.0(11) . . . . ?
Li3 P4 C51 C56 -121.1(12) . . . . ?
C56 C51 C52 C53 3(2) . . . . ?
P4 C51 C52 C53 -169.8(11) . . . . ?
C56 C51 C52 C57 -178.2(14) . . . . ?
P4 C51 C52 C57 9(2) . . . . ?
C51 C52 C53 C54 -5(2) . . . . ?
C57 C52 C53 C54 176.2(15) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C52 C53 C54 C58 178.5(15) . . . . ?
C53 C54 C55 C56 5(2) . . . . ?
C58 C54 C55 C56 -173.2(13) . . . . ?
C52 C51 C56 C55 2(2) . . . . ?
P4 C51 C56 C55 174.5(10) . . . . ?
C52 C51 C56 C59 175.4(14) . . . . ?
P4 C51 C56 C59 -12.4(18) . . . . ?
C54 C55 C56 C51 -6(2) . . . . ?
C54 C55 C56 C59 -179.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.075

data_Mesityllithium
_database_code_depnum_ccdc_archive 'CCDC 768792'
#TrackingRef 'Mesityl-Li.cif'

_audit_update_record             
;
2010-01-28 # Formatted by publCIF
;

_publ_section_references         
;
Boultif, A. & Lou\"er, D. (1991). <i>J. Appl. Cryst.</i>, <b>24</b>, 987-993.

Coelho, A. A. (2007). TOPAS Academic User Manual. Coelho Software, Brisbane,
Australia.

David, W. I. F., Shankland, K., Van de Streek, J., Pidcock, E. & Motherwell, S.
(2004). <i>DASH</i>. Version 3.0. Cambridge Crystallographic Data Centre, 12
Union Road, Cambridge, England.

Ibberson, R. M., Parsons, S., Natkaniec, I., Holderna-Natkaniec, K. (2007).
<i>Z. Kristallogr. Suppl.</i>, <b>26</b>, 575-580.

Macrea, C. F., Edingington, P. R., McCabe, P., Pidcock, E., Shields, G.,
Taylor, R., Towler, M. & Van de Streek, J. (2006). <i>J. Appl. Cryst.</i>
<b>39 </b>, 453-457.

STOE & Cie (2004). <i>WinXPOW</i>. STOE and Cie, Darmstadt, Germany.
;

_publ_section_exptl_prep         
;
(type here to add preparation details)
;
_publ_section_exptl_refinement   
;
Indexing with DICVOL (Boultif & Lou\"er, 1991) led to the monoclinic unit cell.
The Structure solution was carried out using simulated annealing with <i>DASH
</i>(David <i>et al.</i> , 2004) and a modified molecular structure model of
Mesitylene (Ibberson <i>et al.</i>, 2007). The Rietveld refinement was carried
out with TOPAS (Coelho, 2007). The Mesitylene ring was restraint to be flat.
All methyl groups were restraint to be tetrahedrons.
All C-C and C-H angels of the benzene ring were restraint to be 120\% except
the angle C3-C4-C5.
Thermal parameters of non-hydrogen atoms were combined refined, except Li.
Thermal parameters of hydrogen atoms were constrained to those of the
non-hydrogen atoms.
;

_chemical_name_mineral           ??
_cell_length_a                   15.27957(61)
_cell_length_b                   10.61806(43)
_cell_length_c                   4.74612(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.5964(17)
_cell_angle_gamma                90
_cell_volume                     764.910(53)
_cell_formula_units_Z            4

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type

C1 C 1 0.58942(16) 0.69268(13) 0.35583(28) 1 0.05964(8) Uiso
C7 C 1 0.614073(97) 0.59469(12) 0.15411(27) 1 0.05964(8) Uiso
C6 C 1 0.50249(12) 0.69853(13) 0.42567(26) 1 0.05964(8) Uiso
C2 C 1 0.64718(12) 0.77958(12) 0.48246(26) 1 0.05964(8) Uiso
H17 H 1 0.61116(35) 0.63049(44) -0.0331(11) 1 0.0716(1) Uiso
H27 H 1 0.57464(30) 0.52323(52) 0.1541(12) 1 0.0716(1) Uiso
H37 H 1 0.67325(30) 0.56761(57) 0.2147(13) 1 0.0716(1) Uiso
C5 C 1 0.47720(15) 0.79065(14) 0.61679(30) 1 0.05964(8) Uiso
H16 H 1 0.45938(35) 0.63958(43) 0.3416(13) 1 0.0716(1) Uiso
C3 C 1 0.61982(15) 0.87208(15) 0.67619(30) 1 0.05964(8) Uiso
H12 H 1 0.70731(35) 0.77924(62) 0.4420(11) 1 0.0716(1) Uiso
C9 C 1 0.38001(13) 0.78582(12) 0.68073(29) 1 0.05964(8) Uiso
C4 C 1 0.53407(17) 0.87880(14) 0.74556(35) 1 0.05964(8) Uiso
C8 C 1 0.69121(10) 0.96595(13) 0.80800(29) 1 0.05964(8) Uiso
H19 H 1 0.34848(33) 0.85890(45) 0.6019(11) 1 0.0716(1) Uiso
H29 H 1 0.37931(41) 0.78412(51) 0.8901(14) 1 0.0716(1) Uiso
H39 H 1 0.35325(39) 0.70876(51) 0.6013(11) 1 0.0716(1) Uiso
Li1 Li 1 0.48138(53) 1.06096(79) 0.8256(15) 1 0.1397(5) Uiso
H18 H 1 0.68079(33) 1.04823(57) 0.7236(12) 1 0.0716(1) Uiso
H28 H 1 0.74930(31) 0.93625(53) 0.7773(12) 1 0.0716(1) Uiso
H38 H 1 0.68765(31) 0.97198(57) 1.0080(11) 1 0.0716(1) Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

C1 C7 1.491(2) . ?
C1 C6 1.407(3) . ?
C1 C2 1.367(2) . ?
C2 C3 1.440(2) . ?
C2 H12 0.960(6) . ?
C3 C4 1.389(3) . ?
C3 C8 1.555(2) . ?
C4 Li1 2.146(9) . ?
C5 C9 1.550(3) . ?
C5 C4 1.372(3) . ?
C6 C5 1.418(2) . ?
C6 H16 0.962(5) . ?
C7 H17 0.963(5) . ?
C7 H27 0.969(5) . ?
C7 H37 0.961(5) . ?
C8 H18 0.967(6) . ?
C8 H28 0.969(5) . ?
C8 H38 0.959(5) . ?
C9 H19 0.966(5) . ?
C9 H29 0.995(7) . ?
C9 H39 0.971(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

Li1 C4 Li1 59.0(3) . . ?
Li1 C4 C5 117.6(3) . . ?
Li1 C4 C3 118.1(2) . . ?
C1 C7 H27 110.1(3) . . ?
C1 C7 H37 108.4(4) . . ?
C1 C6 C5 121.0(1) . . ?
C1 C6 H16 119.6(4) . . ?
C1 C2 C3 121.4(1) . . ?
C1 C2 H12 119.6(4) . . ?
C1 C7 H17 109.2(3) . . ?
C2 C3 C4 122.5(2) . . ?
C2 C3 C8 116.9(1) . . ?
C3 C2 H12 119.0(4) . . ?
C3 C4 Li1 118.1(2) . . ?
C3 C8 H18 109.8(4) . . ?
C3 C8 H28 110.1(3) . . ?
C3 C8 H38 108.9(3) . . ?
C3 C4 Li1 118.1(2) . . ?
C3 C8 H18 109.8(4) . . ?
C3 C8 H38 108.9(3) . . ?
C4 Li1 C4 121.0(4) . . ?
C4 C3 C8 120.6(2) . . ?
C4 C3 C8 120.6(2) . . ?
C5 C6 H16 119.4(4) . . ?
C5 C9 H19 110.1(3) . . ?
C5 C4 C3 115.2(2) . . ?
C5 C4 Li1 117.5(2) . . ?
C5 C9 H29 108.4(4) . . ?
C5 C9 H39 108.8(4) . . ?
C6 C1 C2 116.5(1) . . ?
C6 C5 C9 116.1(1) . . ?
C6 C5 C4 123.4(2) . . ?
C7 C1 C6 119.8(1) . . ?
C7 C1 C2 123.7(1) . . ?
C9 C5 C4 120.5(2) . . ?
H17 C7 H27 110.3(5) . . ?
H17 C7 H37 109.7(5) . . ?
H18 C8 H28 110.0(5) . . ?
H18 C8 H38 108.9(5) . . ?
H19 C9 H29 109.8(5) . . ?
H19 C9 H39 110.9(5) . . ?
H27 C7 H37 109.2(5) . . ?
H28 C8 H38 109.1(5) . . ?
H29 C9 H39 108.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

Li1 C4 Li1 C4 -0.0(4) . . . . ?
Li1 C4 Li1 C4 0.0(4) . . . . ?
Li1 C4 Li1 C4 -0.0(4) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C8 179.9(1) . . . . ?
C1 C6 C5 C9 -178.9(1) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C2 C1 C7 H27 155.0(4) . . . . ?
C2 C1 C7 H37 35.6(4) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C6 H16 179.8(4) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C8 H18 107.0(4) . . . . ?
C2 C1 C7 H17 -83.8(4) . . . . ?
C2 C3 C4 Li1 -146.1(3) . . . . ?
C2 C3 C8 H28 -14.2(4) . . . . ?
C2 C3 C8 H38 -133.9(4) . . . . ?
C3 C4 Li1 C4 108.4(4) . . . . ?
C3 C4 Li1 C4 105.5(4) . . . . ?
C4 C3 C8 H28 165.7(4) . . . . ?
C4 C3 C8 H38 46.0(4) . . . . ?
C4 C5 C9 H19 69.2(4) . . . . ?
C4 Li1 C4 C5 106.4(4) . . . . ?
C4 Li1 C4 C3 -108.4(4) . . . . ?
C4 Li1 C4 Li1 0.0(4) . . . . ?
C4 C3 C8 H18 -73.1(4) . . . . ?
C4 C5 C9 H29 -51.0(4) . . . . ?
C4 C5 C9 H39 -169.1(4) . . . . ?
C5 C4 Li1 C4 109.1(4) . . . . ?
C5 C4 Li1 C4 -106.4(4) . . . . ?
C6 C1 C7 H17 96.4(4) . . . . ?
C6 C1 C2 H12 179.8(4) . . . . ?
C6 C5 C4 Li1 146.3(3) . . . . ?
C6 C5 C9 H29 127.8(4) . . . . ?
C6 C5 C9 H39 9.8(4) . . . . ?
C6 C1 C7 H27 -24.7(4) . . . . ?
C6 C1 C7 H37 -144.2(4) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C6 C5 C9 H19 -112.0(4) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C7 C1 C6 C5 180.0(1) . . . . ?
C7 C1 C2 H12 0.1(5) . . . . ?
C7 C1 C6 H16 -0.5(4) . . . . ?
C7 C1 C2 C3 -179.9(1) . . . . ?
C8 C3 C4 Li1 34.0(3) . . . . ?
C8 C3 C4 C5 -179.73(14) . . . . ?
C9 C5 C4 C3 178.7(2) . . . . ?
C9 C5 C4 Li1 -34.9(3) . . . . ?
H12 C2 C3 C4 180.0(4) . . . . ?
H12 C2 C3 C8 0.1(5) . . . . ?
H16 C6 C5 C9 1.5(4) . . . . ?
H16 C6 C5 C4 -179.7(4) . . . . ?

_chemical_name_systematic        
;
Mesityllithium
;
_chemical_name_common            Mesityllithium
_chemical_formula_iupac          'C9 H11 Li'
_chemical_formula_moiety         'C9 H11 Li'
_chemical_formula_structural     'C9 H11 Li'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C9 H11 Li'
_chemical_formula_weight         125.9
_chemical_melting_point          ?

_exptl_crystal_colour            colorless

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
Li Li 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

_pd_spec_size_axial              12

_pd_spec_size_equat              0.5

_pd_spec_size_thick              0.5

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.5 mm diameter borosilicate glass capillary
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    0.43
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.095

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             272.0

_pd_meas_scan_method             step

_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298

#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_profile_function     
;
modified Thompson-Cox-Hastings pseudo-Voigt (Young, 1993)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none

_pd_proc_ls_prof_R_factor        0.001604
_pd_proc_ls_prof_wR_factor       0.002062
_pd_proc_ls_prof_wR_expected     0.001360
_refine_ls_R_I_factor            0.009115

_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     112
_refine_ls_number_restraints     39
_refine_ls_number_constraints    3
_refine_ls_number_reflns         ?

_refine_ls_goodness_of_fit_all   1.516

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none

# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea <i>et al.</i>)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2004)'
_computing_cell_refinement       'DASH (David <i> et al.</i> , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'