#------------------------------------------------------------------------------
#$Date: 2017-05-05 04:30:59 +0300 (Fri, 05 May 2017) $
#$Revision: 196206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/59/1545979.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_1545979
loop_
_publ_author_name
'Wheatley, Andrew'
'Peel, Andrew'
'Ackroyd, Ryan'
_publ_section_title
;
 Metal exchange in lithiocuprates: implications for our understanding of
 structure and reactivity
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01423F
_journal_year                    2017
_chemical_formula_moiety         'C54 H104 Li6 N6 O6'
_chemical_formula_sum            'C54 H104 Li6 N6 O6'
_chemical_formula_weight         975.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.4990(10)
_cell_angle_beta                 66.9060(10)
_cell_angle_gamma                72.4890(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8638(3)
_cell_length_b                   12.0430(3)
_cell_length_c                   12.2033(3)
_cell_measurement_reflns_used    8775
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.849
_cell_volume                     1529.35(7)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'Incoatec I\mS Cu microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16485
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.691
_diffrn_reflns_theta_max         66.691
_diffrn_reflns_theta_min         3.849
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²+0.6291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4361
_reflns_number_total             5374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01423f2.cif
_cod_data_source_block           aw1524
_cod_database_code               1545979
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47879(12) 0.39936(10) 0.76372(12) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.40083(12) 0.72037(11) 0.76842(11) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.46479(16) 0.80718(15) 0.69343(15) 0.0309(4) Uani 1 1 d . . . . .
Li1 Li 0.2354(3) 0.7285(2) 0.7509(2) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.04370(12) 0.77067(11) 0.77310(11) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.03375(12) 0.49946(12) 0.68480(14) 0.0487(4) Uani 1 1 d . U . . .
C23 C 0.1026(3) 0.3804(2) 0.6595(3) 0.0656(6) Uani 0.355(11) 1 d D U P A 1
H23A H 0.1113 0.3390 0.7326 0.079 Uiso 0.355(11) 1 calc R U P A 1
H23B H 0.1889 0.3748 0.5987 0.079 Uiso 0.355(11) 1 calc R U P A 1
C24 C 0.0310(8) 0.3265(9) 0.6145(13) 0.078(2) Uani 0.355(11) 1 d D U P A 1
H24A H 0.0307 0.2472 0.6483 0.094 Uiso 0.355(11) 1 calc R U P A 1
H24B H 0.0675 0.3228 0.5264 0.094 Uiso 0.355(11) 1 calc R U P A 1
C25 C -0.1060(3) 0.4127(3) 0.6604(3) 0.0896(9) Uani 0.355(11) 1 d D U P A 1
H25A H -0.1359 0.4388 0.5938 0.107 Uiso 0.355(11) 1 calc R U P A 1
H25B H -0.1664 0.3738 0.7215 0.107 Uiso 0.355(11) 1 calc R U P A 1
C23' C 0.1026(3) 0.3804(2) 0.6595(3) 0.0656(6) Uani 0.645(11) 1 d D U P A 2
H23C H 0.1485 0.3478 0.7140 0.079 Uiso 0.645(11) 1 calc R U P A 2
H23D H 0.1644 0.3711 0.5762 0.079 Uiso 0.645(11) 1 calc R U P A 2
C24' C -0.0034(6) 0.3221(4) 0.6806(8) 0.0826(15) Uani 0.645(11) 1 d D U P A 2
H24C H 0.0276 0.2574 0.6245 0.099 Uiso 0.645(11) 1 calc R U P A 2
H24D H -0.0325 0.2909 0.7631 0.099 Uiso 0.645(11) 1 calc R U P A 2
C25' C -0.1060(3) 0.4127(3) 0.6604(3) 0.0896(9) Uani 0.645(11) 1 d D U P A 2
H25C H -0.1892 0.3954 0.7026 0.107 Uiso 0.645(11) 1 calc R U P A 2
H25D H -0.0904 0.4250 0.5745 0.107 Uiso 0.645(11) 1 calc R U P A 2
C26 C -0.0989(2) 0.5130(3) 0.7122(3) 0.0814(9) Uani 1 1 d . U . . .
H26A H -0.1365 0.5867 0.6773 0.098 Uiso 1 1 calc R U . A 1
H26B H -0.1460 0.5143 0.7995 0.098 Uiso 1 1 calc R U . A 1
C2 C 0.61233(18) 0.76991(18) 0.65049(19) 0.0446(5) Uani 1 1 d . . . . .
H2A H 0.6471 0.8227 0.5865 0.067 Uiso 1 1 calc R U . . .
H2B H 0.6454 0.6902 0.6207 0.067 Uiso 1 1 calc R U . . .
H2C H 0.6376 0.7733 0.7172 0.067 Uiso 1 1 calc R U . . .
Li2 Li 0.4611(3) 0.5625(2) 0.6919(3) 0.0310(6) Uani 1 1 d . . . . .
O3 O 0.39338(12) 0.47385(12) 0.46058(11) 0.0428(3) Uani 1 1 d . . . . .
N3 N 0.29434(13) 0.57171(12) 0.64587(12) 0.0294(3) Uani 1 1 d . . . . .
Li3 Li 0.1005(3) 0.6167(3) 0.7087(3) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.4338(2) 0.82554(17) 0.58113(17) 0.0424(5) Uani 1 1 d . . . . .
H3A H 0.4785 0.8793 0.5267 0.064 Uiso 1 1 calc R U . . .
H3B H 0.3418 0.8584 0.6026 0.064 Uiso 1 1 calc R U . . .
H3C H 0.4613 0.7507 0.5419 0.064 Uiso 1 1 calc R U . . .
C4 C 0.41424(19) 0.92557(15) 0.75532(17) 0.0406(5) Uani 1 1 d . . . . .
H4A H 0.4659 0.9779 0.7060 0.049 Uiso 1 1 calc R U . . .
H4B H 0.3252 0.9615 0.7613 0.049 Uiso 1 1 calc R U . . .
C5 C 0.41850(19) 0.91422(16) 0.87921(18) 0.0419(5) Uani 1 1 d . . . . .
H5A H 0.5081 0.8874 0.8734 0.050 Uiso 1 1 calc R U . . .
H5B H 0.3789 0.9910 0.9183 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34750(17) 0.82778(15) 0.95246(16) 0.0349(4) Uani 1 1 d . . . . .
H6A H 0.2559 0.8601 0.9664 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3560 0.8164 1.0310 0.042 Uiso 1 1 calc R U . . .
C7 C 0.39694(15) 0.70874(14) 0.89164(15) 0.0277(4) Uani 1 1 d . . . . .
C8 C 0.52457(18) 0.64136(17) 0.90513(18) 0.0415(5) Uani 1 1 d . . . . .
H8A H 0.5093 0.6224 0.9894 0.062 Uiso 1 1 calc R U . . .
H8B H 0.5840 0.6898 0.8749 0.062 Uiso 1 1 calc R U . . .
H8C H 0.5611 0.5693 0.8596 0.062 Uiso 1 1 calc R U . . .
C9 C 0.30267(17) 0.63870(15) 0.96206(16) 0.0346(4) Uani 1 1 d . . . . .
H9A H 0.2987 0.6280 1.0444 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3306 0.5625 0.9254 0.052 Uiso 1 1 calc R U . . .
H9C H 0.2181 0.6806 0.9616 0.052 Uiso 1 1 calc R U . . .
C10 C 0.01685(16) 0.86540(14) 0.68965(16) 0.0314(4) Uani 1 1 d . . . . .
C11 C 0.04414(19) 0.97950(16) 0.7045(2) 0.0443(5) Uani 1 1 d . . . . .
H11A H 0.0433 1.0309 0.6355 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1279 0.9611 0.7104 0.066 Uiso 1 1 calc R U . . .
H11C H -0.0215 1.0186 0.7771 0.066 Uiso 1 1 calc R U . . .
C12 C 0.10511(19) 0.82178(18) 0.56348(17) 0.0432(5) Uani 1 1 d . . . . .
H12A H 0.0908 0.8829 0.5051 0.065 Uiso 1 1 calc R U . . .
H12B H 0.0868 0.7524 0.5484 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1941 0.8022 0.5564 0.065 Uiso 1 1 calc R U . . .
C13 C -0.12091(18) 0.89567(17) 0.69495(18) 0.0403(4) Uani 1 1 d . . . . .
H13A H -0.1366 0.9659 0.6451 0.048 Uiso 1 1 calc R U . . .
H13B H -0.1316 0.8307 0.6614 0.048 Uiso 1 1 calc R U . . .
C14 C -0.21794(17) 0.91766(16) 0.82063(19) 0.0426(5) Uani 1 1 d . . . . .
H14A H -0.2132 0.9868 0.8527 0.051 Uiso 1 1 calc R U . . .
H14B H -0.3048 0.9328 0.8209 0.051 Uiso 1 1 calc R U . . .
C15 C -0.19037(16) 0.81188(16) 0.89728(17) 0.0364(4) Uani 1 1 d . . . . .
H15A H -0.2033 0.7451 0.8689 0.044 Uiso 1 1 calc R U . . .
H15B H -0.2515 0.8273 0.9804 0.044 Uiso 1 1 calc R U . . .
C16 C -0.05311(15) 0.77925(14) 0.89526(15) 0.0285(4) Uani 1 1 d . . . . .
C17 C -0.04645(18) 0.86432(17) 0.97579(17) 0.0410(5) Uani 1 1 d . . . . .
H17A H -0.1015 0.8539 1.0585 0.061 Uiso 1 1 calc R U . . .
H17B H -0.0752 0.9446 0.9495 0.061 Uiso 1 1 calc R U . . .
H17C H 0.0416 0.8484 0.9704 0.061 Uiso 1 1 calc R U . . .
C18 C -0.02887(17) 0.65774(16) 0.95258(16) 0.0362(4) Uani 1 1 d . . . . .
H18A H -0.0882 0.6606 1.0357 0.054 Uiso 1 1 calc R U . . .
H18B H 0.0588 0.6322 0.9497 0.054 Uiso 1 1 calc R U . . .
H18C H -0.0417 0.6028 0.9089 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5913(2) 0.30275(18) 0.7269(2) 0.0507(5) Uani 1 1 d . . . . .
H19A H 0.6417 0.2964 0.7768 0.061 Uiso 1 1 calc R U . . .
H19B H 0.6452 0.3126 0.6426 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5442(3) 0.19455(18) 0.7428(3) 0.0626(7) Uani 1 1 d . . . . .
H20A H 0.5928 0.1444 0.6720 0.075 Uiso 1 1 calc R U . . .
H20B H 0.5528 0.1488 0.8140 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4047(2) 0.24228(18) 0.75797(19) 0.0488(5) Uani 1 1 d . . . . .
H21A H 0.3945 0.2569 0.6802 0.059 Uiso 1 1 calc R U . . .
H21B H 0.3536 0.1894 0.8070 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3704(2) 0.35272(17) 0.82067(18) 0.0425(5) Uani 1 1 d . . . . .
H22A H 0.2930 0.4078 0.8125 0.051 Uiso 1 1 calc R U . . .
H22B H 0.3543 0.3375 0.9064 0.051 Uiso 1 1 calc R U . . .
C27 C 0.34373(14) 0.52376(13) 0.55447(14) 0.0255(4) Uani 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 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C19 O1 C22 107.74(15) . .
C19 O1 Li2 125.97(14) . .
C22 O1 Li2 121.69(14) . .
C7 N1 C1 114.87(12) . .
C7 N1 Li1 115.62(12) . .
C1 N1 Li1 113.27(13) . .
C7 N1 Li2 111.40(13) . .
C1 N1 Li2 114.27(13) . .
Li1 N1 Li2 83.65(12) . .
N1 C1 C3 106.79(13) . .
N1 C1 C4 112.00(13) . .
C3 C1 C4 107.75(15) . .
N1 C1 C2 115.38(15) . .
C3 C1 C2 106.13(15) . .
C4 C1 C2 108.37(14) . .
N1 Li1 N2 163.39(16) . .
N1 Li1 N3 100.56(12) . .
N2 Li1 N3 95.39(12) . .
N1 Li1 Li3 147.09(15) . .
N2 Li1 Li3 47.04(9) . .
N3 Li1 Li3 49.34(9) . .
N1 Li1 Li2 48.19(9) . .
N2 Li1 Li2 146.50(14) . .
N3 Li1 Li2 52.80(9) . .
Li3 Li1 Li2 99.59(12) . .
C10 N2 C16 116.12(12) . .
C10 N2 Li3 114.10(14) . .
C16 N2 Li3 112.70(13) . .
C10 N2 Li1 109.86(12) . .
C16 N2 Li1 118.56(13) . .
Li3 N2 Li1 80.59(12) . .
C23' O2 C26 109.24(18) . .
C23 O2 C26 109.24(18) . .
C23' O2 Li3 125.30(16) . .
C23 O2 Li3 125.30(16) . .
C26 O2 Li3 124.47(16) . .
O2 C23 C24 108.3(4) . .
O2 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O2 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
C23 C24 C25 102.1(5) . .
C23 C24 H24A 111.3 . .
C25 C24 H24A 111.3 . .
C23 C24 H24B 111.3 . .
C25 C24 H24B 111.3 . .
H24A C24 H24B 109.2 . .
C26 C25 C24 107.6(3) . .
C26 C25 H25A 110.2 . .
C24 C25 H25A 110.2 . .
C26 C25 H25B 110.2 . .
C24 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
O2 C23' C24' 102.8(3) . .
O2 C23' H23C 111.2 . .
C24' C23' H23C 111.2 . .
O2 C23' H23D 111.2 . .
C24' C23' H23D 111.2 . .
H23C C23' H23D 109.1 . .
C25' C24' C23' 105.7(3) . .
C25' C24' H24C 110.6 . .
C23' C24' H24C 110.6 . .
C25' C24' H24D 110.6 . .
C23' C24' H24D 110.6 . .
H24C C24' H24D 108.7 . .
C24' C25' C26 100.5(3) . .
C24' C25' H25C 111.7 . .
C26 C25' H25C 111.7 . .
C24' C25' H25D 111.7 . .
C26 C25' H25D 111.7 . .
H25C C25' H25D 109.5 . .
O2 C26 C25' 106.6(2) . .
O2 C26 C25 106.6(2) . .
O2 C26 H26A 110.4 . .
C25 C26 H26A 110.4 . .
O2 C26 H26B 110.4 . .
C25 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 Li2 N1 121.44(15) 2_666 .
O3 Li2 O1 98.47(13) 2_666 .
N1 Li2 O1 131.22(16) . .
O3 Li2 N3 103.63(13) 2_666 .
N1 Li2 N3 99.54(12) . .
O1 Li2 N3 96.59(12) . .
O3 Li2 Li1 131.54(16) 2_666 .
N1 Li2 Li1 48.16(9) . .
O1 Li2 Li1 122.70(14) . .
N3 Li2 Li1 51.80(9) . .
O3 Li2 C27 79.77(10) 2_666 .
N1 Li2 C27 118.91(13) . .
O1 Li2 C27 93.04(11) . .
N3 Li2 C27 24.96(6) . .
Li1 Li2 C27 74.14(10) . .
C27 O3 Li2 148.56(14) . 2_666
C27 N3 Li3 114.11(14) . .
C27 N3 Li1 150.71(15) . .
Li3 N3 Li1 75.70(11) . .
C27 N3 Li2 101.69(13) . .
Li3 N3 Li2 143.85(13) . .
Li1 N3 Li2 75.39(11) . .
O2 Li3 N2 140.54(17) . .
O2 Li3 N3 113.31(15) . .
N2 Li3 N3 106.15(14) . .
O2 Li3 Li1 164.88(17) . .
N2 Li3 Li1 52.38(10) . .
N3 Li3 Li1 54.96(10) . .
O2 Li3 C27 95.17(12) . .
N2 Li3 C27 122.65(14) . .
N3 Li3 C27 23.03(6) . .
Li1 Li3 C27 75.58(10) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C1 112.35(16) . .
C5 C4 H4A 109.1 . .
C1 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C1 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
C6 C5 C4 109.49(15) . .
C6 C5 H5A 109.8 . .
C4 C5 H5A 109.8 . .
C6 C5 H5B 109.8 . .
C4 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
C5 C6 C7 112.67(14) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
N1 C7 C9 107.18(13) . .
N1 C7 C6 112.07(13) . .
C9 C7 C6 107.14(14) . .
N1 C7 C8 115.01(14) . .
C9 C7 C8 105.97(14) . .
C6 C7 C8 108.98(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C12 106.94(14) . .
N2 C10 C13 112.82(14) . .
C12 C10 C13 107.04(15) . .
N2 C10 C11 114.60(15) . .
C12 C10 C11 106.85(15) . .
C13 C10 C11 108.16(15) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C10 112.30(16) . .
C14 C13 H13A 109.1 . .
C10 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
C10 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 108.90(15) . .
C15 C14 H14A 109.9 . .
C13 C14 H14A 109.9 . .
C15 C14 H14B 109.9 . .
C13 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
C14 C15 C16 112.59(14) . .
C14 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
C14 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
N2 C16 C18 106.79(13) . .
N2 C16 C15 112.53(14) . .
C18 C16 C15 106.86(14) . .
N2 C16 C17 114.44(14) . .
C18 C16 C17 107.09(15) . .
C15 C16 C17 108.71(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 C20 105.94(18) . .
O1 C19 H19A 110.5 . .
C20 C19 H19A 110.5 . .
O1 C19 H19B 110.5 . .
C20 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
C21 C20 C19 104.44(16) . .
C21 C20 H20A 110.9 . .
C19 C20 H20A 110.9 . .
C21 C20 H20B 110.9 . .
C19 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
C22 C21 C20 100.43(17) . .
C22 C21 H21A 111.7 . .
C20 C21 H21A 111.7 . .
C22 C21 H21B 111.7 . .
C20 C21 H21B 111.7 . .
H21A C21 H21B 109.5 . .
O1 C22 C21 105.39(16) . .
O1 C22 H22A 110.7 . .
C21 C22 H22A 110.7 . .
O1 C22 H22B 110.7 . .
C21 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
N3 C27 O3 179.20(17) . .
N3 C27 Li2 53.36(11) . .
O3 C27 Li2 127.32(13) . .
N3 C27 Li3 42.85(11) . .
O3 C27 Li3 136.44(13) . .
Li2 C27 Li3 96.08(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C19 1.438(2) .
O1 C22 1.444(2) .
O1 Li2 2.030(3) .
N1 C7 1.475(2) .
N1 C1 1.480(2) .
N1 Li1 2.029(3) .
N1 Li2 2.030(3) .
C1 C3 1.526(3) .
C1 C4 1.541(2) .
C1 C2 1.552(2) .
Li1 N2 2.088(3) .
Li1 N3 2.198(3) .
Li1 Li3 2.601(4) .
Li1 Li2 2.706(4) .
N2 C10 1.474(2) .
N2 C16 1.476(2) .
N2 Li3 1.930(3) .
O2 C23' 1.425(3) .
O2 C23 1.425(3) .
O2 C26 1.436(3) .
O2 Li3 1.915(3) .
C23 C24 1.495(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.567(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.472(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C23' C24' 1.539(5) .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C24' C25' 1.449(5) .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
C25' C26 1.472(4) .
C25' H25C 0.9900 .
C25' H25D 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Li2 O3 1.968(3) 2_666
Li2 N3 2.228(3) .
Li2 C27 2.719(3) .
O3 C27 1.208(2) .
O3 Li2 1.968(3) 2_666
N3 C27 1.172(2) .
N3 Li3 2.036(3) .
Li3 C27 2.733(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.520(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.512(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.543(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C9 1.525(2) .
C7 C8 1.549(2) .
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 C12 1.536(3) .
C10 C13 1.540(2) .
C10 C11 1.551(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.512(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.511(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.547(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.533(2) .
C16 C17 1.547(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.528(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.523(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.488(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
