#------------------------------------------------------------------------------
#$Date: 2017-05-05 04:30:59 +0300 (Fri, 05 May 2017) $
#$Revision: 196206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/59/1545980.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_1545980
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         'C46 H88 Cu0.21 Li5.79 N6 O4'
_chemical_formula_sum            'C46 H88 Cu0.21 Li5.79 N6 O4'
_chemical_formula_weight         842.74
_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                110.986(2)
_cell_angle_beta                 94.546(2)
_cell_angle_gamma                104.331(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9156(3)
_cell_length_b                   13.4775(5)
_cell_length_c                   13.8111(6)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.488
_cell_volume                     1309.70(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0395
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17570
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.840
_diffrn_reflns_theta_max         66.840
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6334
_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    1.068
_exptl_crystal_description       block
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0515
_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)+(0.0655P)²+0.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3622
_reflns_number_total             4631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01423f2.cif
_cod_data_source_block           aw1530
_cod_database_code               1545980
_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   0.918
_shelx_estimated_absorpt_t_max   0.933
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 0.46605(19) 0.86733(11) 0.71614(12) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.21157(17) 0.70749(11) 0.84277(10) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.5361(2) 0.62991(13) 0.49717(13) 0.0599(5) Uani 1 1 d . . . . .
N3 N 0.3900(2) 0.60006(13) 0.63273(14) 0.0417(4) Uani 1 1 d . . . . .
C16 C 0.3171(2) 0.76479(14) 0.95085(14) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.0283(2) 0.71440(14) 0.82974(14) 0.0285(4) Uani 1 1 d . . . . .
C19 C 0.4612(3) 0.61436(15) 0.56588(17) 0.0398(5) Uani 1 1 d . . . . .
C13 C 0.0149(2) 0.83213(15) 0.88895(16) 0.0357(4) Uani 1 1 d . . . . .
H13A H 0.0697 0.8810 0.8537 0.043 Uiso 1 1 calc R U . . .
H13B H -0.1117 0.8292 0.8854 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2986(3) 0.88183(16) 1.00690(16) 0.0412(5) Uani 1 1 d . . . . .
H15A H 0.3600 0.9130 1.0813 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3576 0.9308 0.9728 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3823(3) 0.94298(17) 0.69656(17) 0.0421(5) Uani 1 1 d . . . . .
H20A H 0.3736 0.9997 0.7639 0.050 Uiso 1 1 calc R U . . .
H20B H 0.2613 0.9025 0.6543 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6455(3) 0.89471(17) 0.69894(18) 0.0446(5) Uani 1 1 d . . . . .
H23A H 0.6838 0.8270 0.6701 0.053 Uiso 1 1 calc R U . . .
H23B H 0.7278 0.9470 0.7655 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5118(2) 0.77896(18) 0.94089(17) 0.0435(5) Uani 1 1 d . . . . .
H18A H 0.5274 0.7060 0.9024 0.065 Uiso 1 1 calc R U . . .
H18B H 0.5860 0.8129 1.0114 0.065 Uiso 1 1 calc R U . . .
H18C H 0.5468 0.8271 0.9024 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1063(3) 0.88164(17) 1.00395(16) 0.0436(5) Uani 1 1 d . . . . .
H14A H 0.1000 0.9585 1.0388 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0471 0.8367 1.0416 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2775(3) 0.69928(19) 1.02185(17) 0.0475(5) Uani 1 1 d . . . . .
H17A H 0.2903 0.6249 0.9868 0.071 Uiso 1 1 calc R U . . .
H17B H 0.1560 0.6926 1.0346 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3610 0.7386 1.0893 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0305(3) 0.6851(2) 0.71173(17) 0.0522(6) Uani 1 1 d . . . . .
H12A H 0.0431 0.7418 0.6914 0.078 Uiso 1 1 calc R U . . .
H12B H -0.1552 0.6826 0.6979 0.078 Uiso 1 1 calc R U . . .
H12C H -0.0169 0.6123 0.6705 0.078 Uiso 1 1 calc R U . . .
C11 C -0.1054(3) 0.63241(18) 0.8604(2) 0.0539(6) Uani 1 1 d . . . . .
H11A H -0.0798 0.6539 0.9369 0.081 Uiso 1 1 calc R U . . .
H11B H -0.0963 0.5572 0.8244 0.081 Uiso 1 1 calc R U . . .
H11C H -0.2258 0.6337 0.8394 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4958(4) 0.9965(3) 0.6374(3) 0.0791(9) Uani 1 1 d . . . . .
H21A H 0.4264 0.9830 0.5687 0.095 Uiso 1 1 calc R U . . .
H21B H 0.5429 1.0778 0.6783 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6394(4) 0.9473(3) 0.6215(3) 0.0842(10) Uani 1 1 d . . . . .
H22A H 0.7531 1.0051 0.6336 0.101 Uiso 1 1 calc R U . . .
H22B H 0.6174 0.8910 0.5486 0.101 Uiso 1 1 calc R U . . .
Li3 Li 0.3511(5) 0.7376(3) 0.7421(3) 0.0394(8) Uani 1 1 d . . . . .
N1 N 0.18756(17) 0.38935(11) 0.70102(11) 0.0233(3) Uani 1 1 d . . . . .
Cu1 Cu 0.1852(13) 0.5421(9) 0.7828(6) 0.0165(13) Uani 0.1041(14) 1 d . U P A 1
Li1 Li 0.2065(19) 0.5488(13) 0.7649(9) 0.028(2) Uani 0.8959(14) 1 d . U P A 2
C7 C 0.2889(2) 0.35088(14) 0.76717(14) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.0157(2) 0.30875(14) 0.63756(14) 0.0299(4) Uani 1 1 d . . . . .
C6 C 0.3082(3) 0.23541(15) 0.70372(17) 0.0396(5) Uani 1 1 d . . . . .
H6A H 0.3873 0.2419 0.6528 0.048 Uiso 1 1 calc R U . . .
H6B H 0.3644 0.2091 0.7525 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4759(2) 0.43411(16) 0.80511(16) 0.0385(5) Uani 1 1 d . . . . .
H9A H 0.4685 0.5083 0.8475 0.058 Uiso 1 1 calc R U . . .
H9B H 0.5291 0.4364 0.7439 0.058 Uiso 1 1 calc R U . . .
H9C H 0.5496 0.4108 0.8481 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1299(3) 0.15018(15) 0.64400(19) 0.0460(5) Uani 1 1 d . . . . .
H5A H 0.1487 0.0791 0.5996 0.055 Uiso 1 1 calc R U . . .
H5B H 0.0555 0.1361 0.6948 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2182(3) 0.34988(18) 0.86755(16) 0.0442(5) Uani 1 1 d . . . . .
H8A H 0.1894 0.4192 0.9027 0.066 Uiso 1 1 calc R U . . .
H8B H 0.3091 0.3432 0.9154 0.066 Uiso 1 1 calc R U . . .
H8C H 0.1113 0.2866 0.8485 0.066 Uiso 1 1 calc R U . . .
C3 C -0.1347(3) 0.29428(17) 0.70035(19) 0.0468(5) Uani 1 1 d . . . . .
H3A H -0.1408 0.3676 0.7462 0.070 Uiso 1 1 calc R U . . .
H3B H -0.1109 0.2536 0.7436 0.070 Uiso 1 1 calc R U . . .
H3C H -0.2478 0.2525 0.6512 0.070 Uiso 1 1 calc R U . . .
C4 C 0.0363(3) 0.19354(15) 0.57510(16) 0.0403(5) Uani 1 1 d . . . . .
H4A H -0.0827 0.1401 0.5406 0.048 Uiso 1 1 calc R U . . .
H4B H 0.1044 0.1983 0.5190 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0459(3) 0.35384(19) 0.55897(19) 0.0566(6) Uani 1 1 d . . . . .
H2A H 0.0453 0.3642 0.5165 0.085 Uiso 1 1 calc R U . . .
H2B H -0.0662 0.4254 0.5973 0.085 Uiso 1 1 calc R U . . .
H2C H -0.1565 0.3010 0.5126 0.085 Uiso 1 1 calc R U . . .
Li2 Li 0.3419(5) 0.4356(3) 0.6103(3) 0.0413(8) 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'
Cu Cu -1.9646 0.5888 '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
C20 O1 C23 108.64(14) . .
C20 O1 Li3 126.18(16) . .
C23 O1 Li3 124.67(15) . .
C16 N2 C10 116.30(13) . .
C16 N2 Li3 110.63(15) . .
C10 N2 Li3 116.27(15) . .
C16 N2 Li1 116.5(4) . .
C10 N2 Li1 108.5(4) . .
Li3 N2 Li1 84.8(3) . .
C16 N2 Cu1 112.2(3) . .
C10 N2 Cu1 104.8(3) . .
Li3 N2 Cu1 94.3(2) . .
C19 O2 Li2 142.51(17) . 2_666
C19 N3 Li3 115.78(16) . .
C19 N3 Li2 108.28(16) . .
Li3 N3 Li2 135.90(15) . .
C19 N3 Li1 173.6(3) . .
Li3 N3 Li1 68.8(4) . .
Li2 N3 Li1 67.5(4) . .
N2 C16 C18 106.94(14) . .
N2 C16 C15 112.32(14) . .
C18 C16 C15 107.24(15) . .
N2 C16 C17 114.30(15) . .
C18 C16 C17 106.48(16) . .
C15 C16 C17 109.13(16) . .
N2 C10 C11 114.32(16) . .
N2 C10 C12 106.27(14) . .
C11 C10 C12 107.27(17) . .
N2 C10 C13 113.16(14) . .
C11 C10 C13 108.65(15) . .
C12 C10 C13 106.71(16) . .
N3 C19 O2 179.5(3) . .
N3 C19 Li2 47.12(13) . .
O2 C19 Li2 133.21(15) . .
N3 C19 Li3 41.79(12) . .
O2 C19 Li3 137.86(15) . .
Li2 C19 Li3 88.90(11) . .
C14 C13 C10 112.19(16) . .
C14 C13 H13A 109.2 . .
C10 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C10 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C14 C15 C16 112.60(16) . .
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 . .
O1 C20 C21 106.20(17) . .
O1 C20 H20A 110.5 . .
C21 C20 H20A 110.5 . .
O1 C20 H20B 110.5 . .
C21 C20 H20B 110.5 . .
H20A C20 H20B 108.7 . .
O1 C23 C22 104.22(18) . .
O1 C23 H23A 110.9 . .
C22 C23 H23A 110.9 . .
O1 C23 H23B 110.9 . .
C22 C23 H23B 110.9 . .
H23A C23 H23B 108.9 . .
C16 C18 Li3 77.06(12) . .
C16 C18 H18A 109.5 . .
Li3 C18 H18A 80.2 . .
C16 C18 H18B 109.5 . .
Li3 C18 H18B 164.6 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
Li3 C18 H18C 55.3 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C14 C13 107.92(16) . .
C15 C14 H14A 110.1 . .
C13 C14 H14A 110.1 . .
C15 C14 H14B 110.1 . .
C13 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
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 . .
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 . .
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 . .
C22 C21 C20 106.8(2) . .
C22 C21 H21A 110.4 . .
C20 C21 H21A 110.4 . .
C22 C21 H21B 110.4 . .
C20 C21 H21B 110.4 . .
H21A C21 H21B 108.6 . .
C21 C22 C23 106.2(2) . .
C21 C22 H22A 110.5 . .
C23 C22 H22A 110.5 . .
C21 C22 H22B 110.5 . .
C23 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
O1 Li3 N2 136.24(18) . .
O1 Li3 N3 109.43(15) . .
N2 Li3 N3 114.33(16) . .
O1 Li3 Li1 174.9(3) . .
N2 Li3 Li1 48.8(3) . .
N3 Li3 Li1 65.6(3) . .
O1 Li3 C18 104.67(16) . .
N2 Li3 C18 59.43(11) . .
N3 Li3 C18 111.44(15) . .
Li1 Li3 C18 77.2(3) . .
O1 Li3 C19 87.10(12) . .
N2 Li3 C19 136.60(16) . .
N3 Li3 C19 22.43(7) . .
Li1 Li3 C19 87.9(3) . .
C18 Li3 C19 121.37(14) . .
O1 Li3 Cu1 178.8(3) . .
N2 Li3 Cu1 44.1(2) . .
N3 Li3 Cu1 70.2(2) . .
C18 Li3 Cu1 74.5(2) . .
C19 Li3 Cu1 92.6(2) . .
C7 N1 C1 115.48(13) . .
C7 N1 Cu1 110.1(3) . .
C1 N1 Cu1 116.6(3) . .
C7 N1 Li2 108.04(15) . .
C1 N1 Li2 110.97(15) . .
Cu1 N1 Li2 93.2(3) . .
C7 N1 Li1 114.4(4) . .
C1 N1 Li1 119.2(5) . .
Li2 N1 Li1 83.5(3) . .
N1 Cu1 N2 167.3(4) . .
N1 Cu1 Li2 43.43(19) . .
N2 Cu1 Li2 124.0(4) . .
N1 Cu1 Li3 125.7(3) . .
N2 Cu1 Li3 41.61(19) . .
Li2 Cu1 Li3 82.4(2) . .
N1 Li1 N2 173.4(6) . .
N1 Li1 N3 94.5(5) . .
N2 Li1 N3 92.1(5) . .
N1 Li1 Li2 48.2(3) . .
N2 Li1 Li2 138.3(6) . .
N3 Li1 Li2 46.4(2) . .
N1 Li1 Li3 140.1(5) . .
N2 Li1 Li3 46.4(3) . .
N3 Li1 Li3 45.7(2) . .
Li2 Li1 Li3 91.9(4) . .
N1 C7 C9 106.46(13) . .
N1 C7 C8 115.29(15) . .
C9 C7 C8 105.98(15) . .
N1 C7 C6 111.92(14) . .
C9 C7 C6 107.46(15) . .
C8 C7 C6 109.24(15) . .
N1 C1 C2 106.62(15) . .
N1 C1 C4 111.55(14) . .
C2 C1 C4 108.24(16) . .
N1 C1 C3 115.18(15) . .
C2 C1 C3 106.23(17) . .
C4 C1 C3 108.66(15) . .
C5 C6 C7 112.14(15) . .
C5 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
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 . .
C4 C5 C6 109.69(16) . .
C4 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
C4 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
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 . .
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 112.76(16) . .
C5 C4 H4A 109.0 . .
C1 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C1 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
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 . .
O2 Li2 N1 137.94(19) 2_666 .
O2 Li2 N3 107.84(16) 2_666 .
N1 Li2 N3 114.22(17) . .
O2 Li2 Li1 172.8(3) 2_666 .
N1 Li2 Li1 48.3(3) . .
N3 Li2 Li1 66.2(3) . .
O2 Li2 C19 83.54(12) 2_666 .
N1 Li2 C19 138.36(17) . .
N3 Li2 C19 24.60(7) . .
Li1 Li2 C19 90.7(3) . .
O2 Li2 Cu1 175.5(3) 2_666 .
N1 Li2 Cu1 43.4(2) . .
N3 Li2 Cu1 71.1(2) . .
C19 Li2 Cu1 95.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C20 1.434(2) .
O1 C23 1.438(2) .
O1 Li3 1.931(3) .
N2 C16 1.476(2) .
N2 C10 1.478(2) .
N2 Li3 1.935(3) .
N2 Li1 2.009(16) .
N2 Cu1 2.029(11) .
O2 C19 1.211(3) .
O2 Li2 1.904(3) 2_666
N3 C19 1.168(3) .
N3 Li3 2.040(4) .
N3 Li2 2.056(4) .
N3 Li1 2.597(11) .
C16 C18 1.529(2) .
C16 C15 1.538(2) .
C16 C17 1.540(3) .
C10 C11 1.532(3) .
C10 C12 1.535(3) .
C10 C13 1.538(2) .
C19 Li2 2.664(4) .
C19 Li3 2.756(4) .
C13 C14 1.520(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C15 C14 1.519(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C20 C21 1.487(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C23 C22 1.484(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C18 Li3 2.733(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C22 1.444(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
Li3 Li1 2.659(15) .
Li3 Cu1 2.906(10) .
N1 C7 1.475(2) .
N1 C1 1.482(2) .
N1 Cu1 1.968(11) .
N1 Li2 1.969(3) .
N1 Li1 1.970(16) .
Cu1 Li2 2.859(10) .
Li1 Li2 2.623(14) .
C7 C9 1.536(2) .
C7 C8 1.539(3) .
C7 C6 1.541(2) .
C1 C2 1.523(3) .
C1 C4 1.539(2) .
C1 C3 1.542(3) .
C6 C5 1.525(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C5 C4 1.515(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Li2 O2 1.904(3) 2_666
