#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003664.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_7003664
loop_
_publ_author_name
'Clegg, William'
'Davidson, Matthew G.'
'Graham, David V.'
'Griffen, Gemma'
'Jones, Matthew D.'
'Kennedy, Alan R.'
'O'Hara, Charles T.'
'Russo, Luca'
'Thomson, Calum M.'
_publ_section_title
;
 Synthetic and structural investigations of alkali metal diamine
 bis(phenolate) complexes
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1295
_journal_page_last               1301
_journal_paper_doi               10.1039/b718186h
_journal_year                    2008
_chemical_formula_moiety         'C28 H46 Li2 N4 O2'
_chemical_formula_sum            'C28 H46 Li2 N4 O2'
_chemical_formula_weight         484.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.151(3)
_cell_length_b                   15.012(3)
_cell_length_c                   16.937(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2904.8(12)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2001)'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 1.5'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25601
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+0.9276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5988
_reflns_number_total             7055
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b718186h.txt
_cod_data_source_block           rem387
_cod_original_cell_volume        2904.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003664
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.47415(18) 0.49035(14) 0.23198(14) 0.0301(4) Uani 1 1 d . A .
Li2 Li 0.28510(16) 0.50152(13) 0.24936(12) 0.0257(4) Uani 1 1 d . . .
O3 O 0.39584(7) 0.40521(5) 0.27204(6) 0.02840(19) Uani 1 1 d . A .
C4 C 0.47133(9) 0.34284(7) 0.31122(7) 0.0222(2) Uani 1 1 d . . .
C5 C 0.47968(10) 0.31379(8) 0.39280(7) 0.0260(2) Uani 1 1 d . A .
C6 C 0.56293(11) 0.25101(8) 0.43482(7) 0.0285(2) Uani 1 1 d . . .
H6 H 0.5668 0.2329 0.4895 0.034 Uiso 1 1 calc R A .
C7 C 0.64099(10) 0.21346(8) 0.40015(8) 0.0282(2) Uani 1 1 d . A .
C8 C 0.63075(10) 0.24021(7) 0.31947(7) 0.0247(2) Uani 1 1 d . . .
H8 H 0.6817 0.2147 0.2938 0.030 Uiso 1 1 calc R A .
C9 C 0.54857(9) 0.30302(7) 0.27458(7) 0.0218(2) Uani 1 1 d . A .
C10 C 0.54143(10) 0.32719(8) 0.18651(7) 0.0260(2) Uani 1 1 d . . .
H10A H 0.5950 0.2881 0.1694 0.031 Uiso 1 1 calc R A .
H10B H 0.4609 0.3159 0.1478 0.031 Uiso 1 1 calc R . .
N11 N 0.57214(8) 0.42132(6) 0.17791(6) 0.0232(2) Uani 1 1 d . A .
C12 C 0.69340(9) 0.44369(7) 0.22811(7) 0.0243(2) Uani 1 1 d . . .
H12A H 0.7450 0.4326 0.1948 0.029 Uiso 1 1 calc R A .
H12B H 0.7200 0.4054 0.2787 0.029 Uiso 1 1 calc R . .
C13 C 0.70163(10) 0.54150(8) 0.25430(7) 0.0253(2) Uani 1 1 d . A .
H13A H 0.7829 0.5556 0.2901 0.030 Uiso 1 1 calc R . .
H13B H 0.6809 0.5799 0.2038 0.030 Uiso 1 1 calc R . .
N14 N 0.62175(9) 0.55939(6) 0.30083(6) 0.0254(2) Uani 1 1 d . . .
C15 C 0.58510(11) 0.65377(8) 0.29677(8) 0.0303(3) Uani 1 1 d . A .
H15A H 0.6558 0.6915 0.3192 0.036 Uiso 1 1 calc R . .
H15B H 0.5374 0.6620 0.3334 0.036 Uiso 1 1 calc R . .
C16 C 0.51536(10) 0.68521(7) 0.20946(7) 0.0252(2) Uani 1 1 d . . .
C17 C 0.55770(10) 0.75488(8) 0.17359(9) 0.0307(3) Uani 1 1 d . A .
H17 H 0.6315 0.7802 0.2044 0.037 Uiso 1 1 calc R . .
C18 C 0.49634(11) 0.78870(8) 0.09462(9) 0.0347(3) Uani 1 1 d . . .
C19 C 0.38843(11) 0.74970(8) 0.05114(8) 0.0325(3) Uani 1 1 d . A .
H19 H 0.3447 0.7716 -0.0031 0.039 Uiso 1 1 calc R . .
C20 C 0.34242(10) 0.68007(8) 0.08413(8) 0.0278(2) Uani 1 1 d . . .
C21 C 0.40506(9) 0.64596(7) 0.16503(7) 0.0237(2) Uani 1 1 d . A .
O22 O 0.36269(7) 0.57929(6) 0.19677(6) 0.0291(2) Uani 1 1 d . A .
C23 C 0.39966(14) 0.35477(10) 0.43347(9) 0.0406(3) Uani 1 1 d . . .
H23A H 0.4147 0.3280 0.4889 0.061 Uiso 1 1 calc R A .
H23B H 0.3181 0.3440 0.3984 0.061 Uiso 1 1 calc R . .
H23C H 0.4140 0.4191 0.4396 0.061 Uiso 1 1 calc R . .
C24 C 0.73343(13) 0.14720(10) 0.44794(10) 0.0433(3) Uani 1 1 d . . .
H24A H 0.7117 0.0876 0.4242 0.065 Uiso 1 1 calc R A .
H24B H 0.7395 0.1470 0.5071 0.065 Uiso 1 1 calc R . .
H24C H 0.8090 0.1641 0.4435 0.065 Uiso 1 1 calc R . .
C25 C 0.54484(14) 0.44494(10) 0.08935(8) 0.0391(3) Uani 1 1 d . . .
H25A H 0.5657 0.5074 0.0851 0.059 Uiso 1 1 calc R A .
H25B H 0.4609 0.4366 0.0593 0.059 Uiso 1 1 calc R . .
H25C H 0.5896 0.4066 0.0644 0.059 Uiso 1 1 calc R . .
C26 C 0.67100(14) 0.52993(10) 0.38823(8) 0.0397(3) Uani 1 1 d . A .
H26A H 0.6916 0.4667 0.3898 0.060 Uiso 1 1 calc R . .
H26B H 0.6131 0.5386 0.4161 0.060 Uiso 1 1 calc R . .
H26C H 0.7413 0.5648 0.4173 0.060 Uiso 1 1 calc R . .
C27 C 0.54495(15) 0.86402(11) 0.05704(12) 0.0546(4) Uani 1 1 d . A .
H27A H 0.5491 0.9183 0.0901 0.082 Uiso 1 1 calc R . .
H27B H 0.4937 0.8743 -0.0010 0.082 Uiso 1 1 calc R . .
H27C H 0.6235 0.8483 0.0577 0.082 Uiso 1 1 calc R . .
C28 C 0.22673(12) 0.63918(10) 0.03472(10) 0.0405(3) Uani 1 1 d . A .
H28A H 0.1983 0.6651 -0.0218 0.061 Uiso 1 1 calc R . .
H28B H 0.1701 0.6510 0.0630 0.061 Uiso 1 1 calc R . .
H28C H 0.2362 0.5747 0.0306 0.061 Uiso 1 1 calc R . .
N29 N 0.1095(15) 0.4599(7) 0.1935(7) 0.0308(17) Uani 0.411(5) 1 d PDU A 1
C30 C 0.0399(3) 0.5321(3) 0.2133(3) 0.0479(11) Uani 0.411(5) 1 d PDU A 1
H30A H 0.0166 0.5737 0.1651 0.058 Uiso 0.411(5) 1 calc PR A 1
H30B H -0.0329 0.5050 0.2163 0.058 Uiso 0.411(5) 1 calc PR A 1
C31 C 0.0855(5) 0.5799(3) 0.2814(3) 0.0349(11) Uani 0.411(5) 1 d PDU A 1
H31A H 0.0501 0.5578 0.3224 0.042 Uiso 0.411(5) 1 calc PR A 1
H31B H 0.0560 0.6413 0.2667 0.042 Uiso 0.411(5) 1 calc PR A 1
N32 N 0.2105(10) 0.5878(9) 0.3270(7) 0.0289(16) Uani 0.411(5) 1 d PDU A 1
C33 C 0.0906(5) 0.3751(3) 0.2284(4) 0.0528(12) Uani 0.411(5) 1 d PDU A 1
H33A H 0.0094 0.3561 0.2008 0.079 Uiso 0.411(5) 1 calc PR A 1
H33B H 0.1061 0.3818 0.2888 0.079 Uiso 0.411(5) 1 calc PR A 1
H33C H 0.1436 0.3302 0.2192 0.079 Uiso 0.411(5) 1 calc PR A 1
C34 C 0.0747(6) 0.4504(5) 0.1029(3) 0.0615(16) Uani 0.411(5) 1 d PDU A 1
H34A H 0.1235 0.4051 0.0894 0.092 Uiso 0.411(5) 1 calc PR A 1
H34B H 0.0846 0.5075 0.0780 0.092 Uiso 0.411(5) 1 calc PR A 1
H34C H -0.0076 0.4322 0.0802 0.092 Uiso 0.411(5) 1 calc PR A 1
C35 C 0.2507(8) 0.6798(6) 0.3225(5) 0.0363(13) Uani 0.411(5) 1 d PDU A 1
H35A H 0.2082 0.7207 0.3470 0.054 Uiso 0.411(5) 1 calc PR A 1
H35B H 0.2358 0.6959 0.2637 0.054 Uiso 0.411(5) 1 calc PR A 1
H35C H 0.3348 0.6839 0.3539 0.054 Uiso 0.411(5) 1 calc PR A 1
C36 C 0.2415(9) 0.5630(8) 0.4149(6) 0.0419(17) Uani 0.411(5) 1 d PDU A 1
H36A H 0.2086 0.6066 0.4438 0.063 Uiso 0.411(5) 1 calc PR A 1
H36B H 0.3269 0.5620 0.4411 0.063 Uiso 0.411(5) 1 calc PR A 1
H36C H 0.2099 0.5038 0.4190 0.063 Uiso 0.411(5) 1 calc PR A 1
N29A N 0.1072(10) 0.4544(5) 0.1962(5) 0.0287(12) Uani 0.589(5) 1 d PDU A 2
C30A C 0.0526(2) 0.4856(2) 0.25604(19) 0.0428(7) Uani 0.589(5) 1 d PDU A 2
H30C H -0.0312 0.4958 0.2238 0.051 Uiso 0.589(5) 1 calc PR A 2
H30D H 0.0562 0.4357 0.2950 0.051 Uiso 0.589(5) 1 calc PR A 2
C31A C 0.0916(5) 0.5582(4) 0.3033(4) 0.0654(13) Uani 0.589(5) 1 d PDU A 2
H31C H 0.0724 0.5510 0.3552 0.078 Uiso 0.589(5) 1 calc PR A 2
H31D H 0.0457 0.6096 0.2726 0.078 Uiso 0.589(5) 1 calc PR A 2
N32A N 0.2159(7) 0.5826(6) 0.3286(5) 0.0337(15) Uani 0.589(5) 1 d PDU A 2
C33A C 0.1099(3) 0.35700(19) 0.1933(2) 0.0451(7) Uani 0.589(5) 1 d PDU A 2
H33D H 0.0296 0.3340 0.1733 0.068 Uiso 0.589(5) 1 calc PR A 2
H33E H 0.1516 0.3337 0.2496 0.068 Uiso 0.589(5) 1 calc PR A 2
H33F H 0.1503 0.3381 0.1549 0.068 Uiso 0.589(5) 1 calc PR A 2
C34A C 0.0473(3) 0.4878(2) 0.1115(2) 0.0435(8) Uani 0.589(5) 1 d PDU A 2
H34D H -0.0330 0.4648 0.0908 0.065 Uiso 0.589(5) 1 calc PR A 2
H34E H 0.0891 0.4680 0.0743 0.065 Uiso 0.589(5) 1 calc PR A 2
H34F H 0.0455 0.5531 0.1125 0.065 Uiso 0.589(5) 1 calc PR A 2
C35A C 0.2270(7) 0.6726(5) 0.3006(4) 0.0598(16) Uani 0.589(5) 1 d PDU A 2
H35D H 0.1895 0.7145 0.3279 0.090 Uiso 0.589(5) 1 calc PR A 2
H35E H 0.1889 0.6762 0.2395 0.090 Uiso 0.589(5) 1 calc PR A 2
H35F H 0.3100 0.6877 0.3154 0.090 Uiso 0.589(5) 1 calc PR A 2
C36A C 0.2680(7) 0.5791(7) 0.4197(5) 0.062(2) Uani 0.589(5) 1 d PDU A 2
H36D H 0.3524 0.5897 0.4363 0.093 Uiso 0.589(5) 1 calc PR A 2
H36E H 0.2540 0.5203 0.4396 0.093 Uiso 0.589(5) 1 calc PR A 2
H36F H 0.2325 0.6251 0.4445 0.093 Uiso 0.589(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Li1 N11 105.52(10) . . ?
O3 Li1 N14 126.67(12) . . ?
O3 Li1 O22 101.82(10) . . ?
N11 Li1 N14 88.90(9) . . ?
N11 Li1 O22 134.80(13) . . ?
N14 Li1 O22 102.74(10) . . ?
O3 Li2 O22 97.49(9) . . ?
O3 Li2 N29 113.5(3) . . ?
O3 Li2 N32 135.4(3) . . ?
O3 Li2 N29A 111.7(2) . . ?
O3 Li2 N32A 133.4(3) . . ?
O22 Li2 N29 123.9(3) . . ?
O22 Li2 N32 106.5(3) . . ?
O22 Li2 N29A 126.3(2) . . ?
O22 Li2 N32A 107.6(2) . . ?
N29 Li2 N32 83.4(4) . . ?
N29A Li2 N32A 84.1(3) . . ?
Li1 O3 Li2 79.63(9) . . ?
Li1 O3 C4 108.52(9) . . ?
Li2 O3 C4 162.30(10) . . ?
O3 C4 C5 120.95(10) . . ?
O3 C4 C9 121.84(10) . . ?
C5 C4 C9 117.20(10) . . ?
C4 C5 C6 120.37(10) . . ?
C4 C5 C23 118.55(10) . . ?
C6 C5 C23 121.04(11) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.71(11) . . ?
H6 C6 C7 118.6 . . ?
C6 C7 C8 116.87(10) . . ?
C6 C7 C24 121.91(12) . . ?
C8 C7 C24 121.21(11) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.63(10) . . ?
H8 C8 C9 118.7 . . ?
C4 C9 C8 120.18(10) . . ?
C4 C9 C10 120.43(10) . . ?
C8 C9 C10 119.39(10) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 N11 113.27(9) . . ?
H10A C10 H10B 107.7 . . ?
H10A C10 N11 108.9 . . ?
H10B C10 N11 108.9 . . ?
Li1 N11 C10 103.77(9) . . ?
Li1 N11 C12 104.52(9) . . ?
Li1 N11 C25 112.17(10) . . ?
C10 N11 C12 113.46(9) . . ?
C10 N11 C25 110.78(9) . . ?
C12 N11 C25 111.73(9) . . ?
N11 C12 H12A 109.7 . . ?
N11 C12 H12B 109.7 . . ?
N11 C12 C13 109.99(9) . . ?
H12A C12 H12B 108.2 . . ?
H12A C12 C13 109.7 . . ?
H12B C12 C13 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 N14 109.99(9) . . ?
H13A C13 H13B 108.2 . . ?
H13A C13 N14 109.7 . . ?
H13B C13 N14 109.7 . . ?
Li1 N14 C13 102.23(9) . . ?
Li1 N14 C15 105.42(9) . . ?
Li1 N14 C26 113.49(10) . . ?
C13 N14 C15 113.18(10) . . ?
C13 N14 C26 111.73(10) . . ?
C15 N14 C26 110.45(10) . . ?
N14 C15 H15A 108.8 . . ?
N14 C15 H15B 108.8 . . ?
N14 C15 C16 113.89(9) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.8 . . ?
H15B C15 C16 108.8 . . ?
C15 C16 C17 119.67(11) . . ?
C15 C16 C21 120.18(10) . . ?
C17 C16 C21 120.12(11) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.57(11) . . ?
H17 C17 C18 118.7 . . ?
C17 C18 C19 117.09(11) . . ?
C17 C18 C27 121.38(13) . . ?
C19 C18 C27 121.53(13) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.54(12) . . ?
H19 C19 C20 118.7 . . ?
C19 C20 C21 120.23(11) . . ?
C19 C20 C28 120.82(11) . . ?
C21 C20 C28 118.95(11) . . ?
C16 C21 C20 117.44(10) . . ?
C16 C21 O22 121.76(10) . . ?
C20 C21 O22 120.79(10) . . ?
Li1 O22 Li2 80.28(9) . . ?
Li1 O22 C21 109.51(9) . . ?
Li2 O22 C21 168.51(10) . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
N11 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N14 C26 H26A 109.5 . . ?
N14 C26 H26B 109.5 . . ?
N14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Li2 N29 C30 104.5(7) . . ?
Li2 N29 C33 110.6(8) . . ?
Li2 N29 C34 112.9(9) . . ?
C30 N29 C33 111.5(10) . . ?
C30 N29 C34 109.1(9) . . ?
C33 N29 C34 108.2(8) . . ?
N29 C30 H30A 107.4 . . ?
N29 C30 H30B 107.4 . . ?
N29 C30 C31 119.8(7) . . ?
H30A C30 H30B 106.9 . . ?
H30A C30 C31 107.4 . . ?
H30B C30 C31 107.4 . . ?
C30 C31 H31A 106.3 . . ?
C30 C31 H31B 106.3 . . ?
C30 C31 N32 124.3(7) . . ?
H31A C31 H31B 106.4 . . ?
H31A C31 N32 106.3 . . ?
H31B C31 N32 106.2 . . ?
Li2 N32 C31 101.5(6) . . ?
Li2 N32 C35 107.7(7) . . ?
Li2 N32 C36 115.9(9) . . ?
C31 N32 C35 110.7(9) . . ?
C31 N32 C36 112.4(8) . . ?
C35 N32 C36 108.5(8) . . ?
Li2 N29A C30A 103.4(4) . . ?
Li2 N29A C33A 108.1(5) . . ?
Li2 N29A C34A 113.0(6) . . ?
C30A N29A C33A 111.3(6) . . ?
C30A N29A C34A 112.2(6) . . ?
C33A N29A C34A 108.6(5) . . ?
N29A C30A H30C 107.0 . . ?
N29A C30A H30D 107.0 . . ?
N29A C30A C31A 121.5(5) . . ?
H30C C30A H30D 106.7 . . ?
H30C C30A C31A 107.0 . . ?
H30D C30A C31A 107.0 . . ?
C30A C31A H31C 107.4 . . ?
C30A C31A H31D 107.4 . . ?
C30A C31A N32A 119.7(5) . . ?
H31C C31A H31D 106.9 . . ?
H31C C31A N32A 107.4 . . ?
H31D C31A N32A 107.4 . . ?
Li2 N32A C31A 104.8(5) . . ?
Li2 N32A C35A 102.7(6) . . ?
Li2 N32A C36A 120.8(7) . . ?
C31A N32A C35A 109.7(7) . . ?
C31A N32A C36A 109.4(7) . . ?
C35A N32A C36A 108.9(7) . . ?
N29A C33A H33D 109.5 . . ?
N29A C33A H33E 109.5 . . ?
N29A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N29A C34A H34D 109.5 . . ?
N29A C34A H34E 109.5 . . ?
N29A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N32A C35A H35D 109.5 . . ?
N32A C35A H35E 109.5 . . ?
N32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N32A C36A H36D 109.5 . . ?
N32A C36A H36E 109.5 . . ?
N32A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
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
Li1 O3 1.854(2) . ?
Li1 N11 2.018(2) . ?
Li1 N14 2.056(2) . ?
Li1 O22 1.850(2) . ?
Li2 O3 1.923(2) . ?
Li2 O22 1.902(2) . ?
Li2 N29 2.112(17) . ?
Li2 N32 2.245(13) . ?
Li2 N29A 2.158(11) . ?
Li2 N32A 2.182(11) . ?
O3 C4 1.3206(13) . ?
C4 C5 1.4191(15) . ?
C4 C9 1.4213(15) . ?
C5 C6 1.3884(16) . ?
C5 C23 1.5014(17) . ?
C6 H6 0.950 . ?
C6 C7 1.3934(17) . ?
C7 C8 1.3885(17) . ?
C7 C24 1.5122(17) . ?
C8 H8 0.950 . ?
C8 C9 1.3954(15) . ?
C9 C10 1.5087(15) . ?
C10 H10A 0.990 . ?
C10 H10B 0.990 . ?
C10 N11 1.4814(14) . ?
N11 C12 1.4674(14) . ?
N11 C25 1.4651(15) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C12 C13 1.5273(16) . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 N14 1.4684(15) . ?
N14 C15 1.4798(15) . ?
N14 C26 1.4634(15) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.5080(16) . ?
C16 C17 1.3931(16) . ?
C16 C21 1.4221(16) . ?
C17 H17 0.950 . ?
C17 C18 1.3868(19) . ?
C18 C19 1.3952(18) . ?
C18 C27 1.5128(18) . ?
C19 H19 0.950 . ?
C19 C20 1.3893(16) . ?
C20 C21 1.4173(16) . ?
C20 C28 1.5006(17) . ?
C21 O22 1.3208(13) . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C27 H27A 0.980 . ?
C27 H27B 0.980 . ?
C27 H27C 0.980 . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
N29 C30 1.482(11) . ?
N29 C33 1.455(12) . ?
N29 C34 1.454(11) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 C31 1.310(7) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C31 N32 1.455(10) . ?
N32 C35 1.476(11) . ?
N32 C36 1.455(10) . ?
C33 H33A 0.980 . ?
C33 H33B 0.980 . ?
C33 H33C 0.980 . ?
C34 H34A 0.980 . ?
C34 H34B 0.980 . ?
C34 H34C 0.980 . ?
C35 H35A 0.980 . ?
C35 H35B 0.980 . ?
C35 H35C 0.980 . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
N29A C30A 1.464(8) . ?
N29A C33A 1.464(7) . ?
N29A C34A 1.459(8) . ?
C30A H30C 0.990 . ?
C30A H30D 0.990 . ?
C30A C31A 1.340(5) . ?
C31A H31C 0.990 . ?
C31A H31D 0.990 . ?
C31A N32A 1.469(8) . ?
N32A C35A 1.453(8) . ?
N32A C36A 1.456(8) . ?
C33A H33D 0.980 . ?
C33A H33E 0.980 . ?
C33A H33F 0.980 . ?
C34A H34D 0.980 . ?
C34A H34E 0.980 . ?
C34A H34F 0.980 . ?
C35A H35D 0.980 . ?
C35A H35E 0.980 . ?
C35A H35F 0.980 . ?
C36A H36D 0.980 . ?
C36A H36E 0.980 . ?
C36A H36F 0.980 . ?
